Skip to content

GitLab

Commit 6160b726 authored by Lee-Ping Wang's avatar Lee-Ping Wang
Browse files

Merge branch 'master' of https://github.com/SimTk/openmm

parents 8df54762 d59a34fb
Hide whitespace changes
Inline Side-by-side
Showing with 27302 additions and 74 deletions
CMakeLists.txt
View file @ 6160b726
......@@ -105,15 +105,16 @@ ELSE( CMAKE_SIZEOF_VOID_P EQUAL 8 )
SET( LIB64 )
ENDIF( CMAKE_SIZEOF_VOID_P EQUAL 8 )
# Build universal binaries compatible with OS X 10.5
# Build universal binaries compatible with OS X 10.7
IF (APPLE AND NOT CMAKE_OSX_DEPLOYMENT_TARGET)
SET (CMAKE_OSX_ARCHITECTURES "i386;x86_64" CACHE STRING "The processor architectures to build for" FORCE)
SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.5" CACHE STRING "The minimum version of OS X to support" FORCE)
SET (CMAKE_OSX_DEPLOYMENT_TARGET "10.7" CACHE STRING "The minimum version of OS X to support" FORCE)
ENDIF (APPLE AND NOT CMAKE_OSX_DEPLOYMENT_TARGET)
# Improve the linking behavior of Mac libraries
IF (APPLE)
SET (CMAKE_INSTALL_NAME_DIR "@rpath")
SET_PROPERTY(GLOBAL PROPERTY COMPILE_FLAGS "-stdlib=libc++ -mmacosx-version-min=10.7")
ENDIF (APPLE)
IF(UNIX AND NOT CMAKE_BUILD_TYPE)
......
cmake_modules/FindOpenCL.cmake
View file @ 6160b726
......@@ -16,6 +16,15 @@ find_path(OPENCL_INCLUDE_DIR
PATH_SUFFIXES "include"
NO_DEFAULT_PATH
)
# On Macs, look inside the platform SDK
if(DEFINED CMAKE_OSX_SYSROOT)
find_path(OPENCL_INCLUDE_DIR
NAMES opencl.h opencl.h
PATHS
"${CMAKE_OSX_SYSROOT}/System/Library/Frameworks/OpenCL.framework/Headers"
NO_DEFAULT_PATH
)
endif(DEFINED CMAKE_OSX_SYSROOT)
# As a last resort, look in default system areas followed by other possible locations
find_path(OPENCL_INCLUDE_DIR
NAMES OpenCL/opencl.h CL/opencl.h
......
examples/5dfr_minimized.pdb 0 → 100644
View file @ 6160b726
REMARK BENCHMARK DYNAMICS FOR DHFR IN A CUBIC BOX OF
REMARK SOLVENT USING PBC W/ PME. TOTAL SYSTEM CONTAINS 23,558 ATOMS,
REMARK 21,069 ATOMS ASSOCIATED WITH WATER MOLECULES AND 2589 PROTEIN ATOMS.
REMARK DATE: 12/11/ 0 17:24:31 CREATED BY USER: crowley
ATOM 1 N MET 1 5.822 -12.678 6.279 1.00 39.20 5DFR
ATOM 2 HT1 MET 1 6.712 -12.387 5.828 1.00 0.00 5DFR
ATOM 3 HT2 MET 1 5.882 -13.673 6.572 1.00 0.00 5DFR
ATOM 4 HT3 MET 1 5.657 -12.089 7.131 1.00 0.00 5DFR
ATOM 5 CA MET 1 4.671 -12.487 5.347 1.00 37.00 5DFR
ATOM 6 HA MET 1 4.743 -13.245 4.580 1.00 0.00 5DFR
ATOM 7 CB MET 1 3.338 -12.665 6.137 1.00 40.80 5DFR
ATOM 8 HB1 MET 1 3.469 -12.321 7.185 1.00 0.00 5DFR
ATOM 9 HB2 MET 1 3.102 -13.751 6.178 1.00 0.00 5DFR
ATOM 10 CG MET 1 2.113 -11.896 5.599 1.00 46.90 5DFR
ATOM 11 HG1 MET 1 2.072 -12.047 4.500 1.00 0.00 5DFR
ATOM 12 HG2 MET 1 2.254 -10.806 5.768 1.00 0.00 5DFR
ATOM 13 SD MET 1 0.518 -12.423 6.296 1.00 52.50 5DFR
ATOM 14 CE MET 1 0.664 -11.656 7.935 1.00 53.80 5DFR
ATOM 15 HE1 MET 1 0.764 -10.553 7.848 1.00 0.00 5DFR
ATOM 16 HE2 MET 1 1.551 -12.038 8.484 1.00 0.00 5DFR
ATOM 17 HE3 MET 1 -0.234 -11.868 8.552 1.00 0.00 5DFR
ATOM 18 C MET 1 4.755 -11.145 4.667 1.00 35.50 5DFR
ATOM 19 O MET 1 5.161 -10.160 5.275 1.00 34.50 5DFR
ATOM 20 N ILE 2 4.396 -11.084 3.363 1.00 32.60 5DFR
ATOM 21 HN ILE 2 4.076 -11.886 2.864 1.00 0.00 5DFR
ATOM 22 CA ILE 2 4.384 -9.857 2.595 1.00 30.00 5DFR
ATOM 23 HA ILE 2 4.830 -9.056 3.168 1.00 0.00 5DFR
ATOM 24 CB ILE 2 5.160 -9.987 1.287 1.00 31.50 5DFR
ATOM 25 HB ILE 2 4.793 -10.877 0.728 1.00 0.00 5DFR
ATOM 26 CG2 ILE 2 4.964 -8.740 0.391 1.00 26.60 5DFR
ATOM 27 HG21 ILE 2 5.297 -7.825 0.926 1.00 0.00 5DFR
ATOM 28 HG22 ILE 2 3.902 -8.615 0.096 1.00 0.00 5DFR
ATOM 29 HG23 ILE 2 5.552 -8.835 -0.545 1.00 0.00 5DFR
ATOM 30 CG1 ILE 2 6.652 -10.215 1.640 1.00 29.20 5DFR
ATOM 31 HG11 ILE 2 6.742 -11.112 2.290 1.00 0.00 5DFR
ATOM 32 HG12 ILE 2 7.020 -9.341 2.221 1.00 0.00 5DFR
ATOM 33 CD ILE 2 7.563 -10.422 0.430 1.00 35.80 5DFR
ATOM 34 HD1 ILE 2 7.646 -9.494 -0.174 1.00 0.00 5DFR
ATOM 35 HD2 ILE 2 7.169 -11.235 -0.216 1.00 0.00 5DFR
ATOM 36 HD3 ILE 2 8.580 -10.711 0.770 1.00 0.00 5DFR
ATOM 37 C ILE 2 2.937 -9.506 2.373 1.00 26.30 5DFR
ATOM 38 O ILE 2 2.122 -10.356 2.014 1.00 26.90 5DFR
ATOM 39 N SER 3 2.595 -8.226 2.627 1.00 27.30 5DFR
ATOM 40 HN SER 3 3.272 -7.561 2.950 1.00 0.00 5DFR
ATOM 41 CA SER 3 1.246 -7.730 2.565 1.00 21.10 5DFR
ATOM 42 HA SER 3 0.610 -8.447 2.070 1.00 0.00 5DFR
ATOM 43 CB SER 3 0.696 -7.390 3.962 1.00 24.20 5DFR
ATOM 44 HB1 SER 3 -0.330 -6.975 3.872 1.00 0.00 5DFR
ATOM 45 HB2 SER 3 1.351 -6.641 4.459 1.00 0.00 5DFR
ATOM 46 OG SER 3 0.654 -8.558 4.772 1.00 26.90 5DFR
ATOM 47 HG1 SER 3 0.435 -8.269 5.679 1.00 0.00 5DFR
ATOM 48 C SER 3 1.244 -6.453 1.779 1.00 22.80 5DFR
ATOM 49 O SER 3 2.210 -5.698 1.813 1.00 22.50 5DFR
ATOM 50 N LEU 4 0.144 -6.173 1.048 1.00 22.20 5DFR
ATOM 51 HN LEU 4 -0.627 -6.811 1.020 1.00 0.00 5DFR
ATOM 52 CA LEU 4 -0.021 -4.947 0.292 1.00 23.90 5DFR
ATOM 53 HA LEU 4 0.873 -4.341 0.332 1.00 0.00 5DFR
ATOM 54 CB LEU 4 -0.430 -5.180 -1.187 1.00 25.10 5DFR
ATOM 55 HB1 LEU 4 -0.941 -4.272 -1.583 1.00 0.00 5DFR
ATOM 56 HB2 LEU 4 -1.161 -6.014 -1.224 1.00 0.00 5DFR
ATOM 57 CG LEU 4 0.729 -5.478 -2.169 1.00 28.20 5DFR
ATOM 58 HG LEU 4 1.393 -4.584 -2.185 1.00 0.00 5DFR
ATOM 59 CD1 LEU 4 1.607 -6.669 -1.766 1.00 28.10 5DFR
ATOM 60 HD11 LEU 4 0.957 -7.538 -1.544 1.00 0.00 5DFR
ATOM 61 HD12 LEU 4 2.209 -6.435 -0.865 1.00 0.00 5DFR
ATOM 62 HD13 LEU 4 2.304 -6.937 -2.588 1.00 0.00 5DFR
ATOM 63 CD2 LEU 4 0.179 -5.683 -3.592 1.00 30.80 5DFR
ATOM 64 HD21 LEU 4 -0.391 -4.790 -3.921 1.00 0.00 5DFR
ATOM 65 HD22 LEU 4 -0.495 -6.565 -3.621 1.00 0.00 5DFR
ATOM 66 HD23 LEU 4 1.012 -5.853 -4.307 1.00 0.00 5DFR
ATOM 67 C LEU 4 -1.135 -4.183 0.950 1.00 20.90 5DFR
ATOM 68 O LEU 4 -2.108 -4.776 1.411 1.00 24.80 5DFR
ATOM 69 N ILE 5 -1.022 -2.838 0.999 1.00 21.50 5DFR
ATOM 70 HN ILE 5 -0.209 -2.366 0.656 1.00 0.00 5DFR
ATOM 71 CA ILE 5 -2.075 -1.989 1.510 1.00 19.10 5DFR
ATOM 72 HA ILE 5 -2.980 -2.565 1.564 1.00 0.00 5DFR
ATOM 73 CB ILE 5 -1.802 -1.459 2.917 1.00 19.70 5DFR
ATOM 74 HB ILE 5 -1.739 -2.356 3.579 1.00 0.00 5DFR
ATOM 75 CG2 ILE 5 -0.438 -0.738 3.003 1.00 18.50 5DFR
ATOM 76 HG21 ILE 5 -0.434 0.175 2.372 1.00 0.00 5DFR
ATOM 77 HG22 ILE 5 0.388 -1.401 2.674 1.00 0.00 5DFR
ATOM 78 HG23 ILE 5 -0.234 -0.432 4.050 1.00 0.00 5DFR
ATOM 79 CG1 ILE 5 -2.979 -0.599 3.443 1.00 21.10 5DFR
ATOM 80 HG11 ILE 5 -3.935 -1.051 3.095 1.00 0.00 5DFR
ATOM 81 HG12 ILE 5 -2.915 0.422 3.009 1.00 0.00 5DFR
ATOM 82 CD ILE 5 -3.028 -0.515 4.972 1.00 18.20 5DFR
ATOM 83 HD1 ILE 5 -2.118 -0.018 5.368 1.00 0.00 5DFR
ATOM 84 HD2 ILE 5 -3.097 -1.532 5.414 1.00 0.00 5DFR
ATOM 85 HD3 ILE 5 -3.917 0.069 5.296 1.00 0.00 5DFR
ATOM 86 C ILE 5 -2.314 -0.902 0.492 1.00 14.40 5DFR
ATOM 87 O ILE 5 -1.366 -0.278 0.022 1.00 20.30 5DFR
ATOM 88 N ALA 6 -3.589 -0.684 0.081 1.00 19.60 5DFR
ATOM 89 HN ALA 6 -4.362 -1.195 0.462 1.00 0.00 5DFR
ATOM 90 CA ALA 6 -3.893 0.237 -0.992 1.00 17.60 5DFR
ATOM 91 HA ALA 6 -3.200 1.067 -0.952 1.00 0.00 5DFR
ATOM 92 CB ALA 6 -3.809 -0.452 -2.370 1.00 20.40 5DFR
ATOM 93 HB1 ALA 6 -4.554 -1.272 -2.448 1.00 0.00 5DFR
ATOM 94 HB2 ALA 6 -2.801 -0.895 -2.509 1.00 0.00 5DFR
ATOM 95 HB3 ALA 6 -3.983 0.273 -3.193 1.00 0.00 5DFR
ATOM 96 C ALA 6 -5.283 0.803 -0.849 1.00 18.40 5DFR
ATOM 97 O ALA 6 -6.189 0.148 -0.339 1.00 18.50 5DFR
ATOM 98 N ALA 7 -5.479 2.054 -1.329 1.00 20.10 5DFR
ATOM 99 HN ALA 7 -4.729 2.576 -1.727 1.00 0.00 5DFR
ATOM 100 CA ALA 7 -6.765 2.708 -1.378 1.00 23.70 5DFR
ATOM 101 HA ALA 7 -7.504 2.108 -0.867 1.00 0.00 5DFR
ATOM 102 CB ALA 7 -6.731 4.104 -0.737 1.00 19.70 5DFR
ATOM 103 HB1 ALA 7 -5.993 4.759 -1.247 1.00 0.00 5DFR
ATOM 104 HB2 ALA 7 -6.439 4.019 0.331 1.00 0.00 5DFR
ATOM 105 HB3 ALA 7 -7.728 4.585 -0.786 1.00 0.00 5DFR
ATOM 106 C ALA 7 -7.159 2.824 -2.828 1.00 21.50 5DFR
ATOM 107 O ALA 7 -6.405 3.334 -3.655 1.00 20.90 5DFR
ATOM 108 N LEU 8 -8.350 2.293 -3.166 1.00 22.10 5DFR
ATOM 109 HN LEU 8 -8.965 1.939 -2.456 1.00 0.00 5DFR
ATOM 110 CA LEU 8 -8.806 2.077 -4.516 1.00 19.60 5DFR
ATOM 111 HA LEU 8 -8.069 2.400 -5.239 1.00 0.00 5DFR
ATOM 112 CB LEU 8 -9.198 0.590 -4.743 1.00 20.90 5DFR
ATOM 113 HB1 LEU 8 -9.968 0.511 -5.545 1.00 0.00 5DFR
ATOM 114 HB2 LEU 8 -9.665 0.209 -3.808 1.00 0.00 5DFR
ATOM 115 CG LEU 8 -8.051 -0.367 -5.152 1.00 30.10 5DFR
ATOM 116 HG LEU 8 -7.772 -0.112 -6.200 1.00 0.00 5DFR
ATOM 117 CD1 LEU 8 -6.764 -0.250 -4.322 1.00 30.00 5DFR
ATOM 118 HD11 LEU 8 -6.984 -0.405 -3.245 1.00 0.00 5DFR
ATOM 119 HD12 LEU 8 -6.293 0.745 -4.453 1.00 0.00 5DFR
ATOM 120 HD13 LEU 8 -6.031 -1.020 -4.643 1.00 0.00 5DFR
ATOM 121 CD2 LEU 8 -8.552 -1.823 -5.126 1.00 30.80 5DFR
ATOM 122 HD21 LEU 8 -9.457 -1.933 -5.759 1.00 0.00 5DFR
ATOM 123 HD22 LEU 8 -8.811 -2.121 -4.087 1.00 0.00 5DFR
ATOM 124 HD23 LEU 8 -7.766 -2.510 -5.504 1.00 0.00 5DFR
ATOM 125 C LEU 8 -10.057 2.881 -4.704 1.00 19.60 5DFR
ATOM 126 O LEU 8 -10.999 2.762 -3.929 1.00 23.10 5DFR
ATOM 127 N ALA 9 -10.115 3.681 -5.787 1.00 22.40 5DFR
ATOM 128 HN ALA 9 -9.311 3.825 -6.365 1.00 0.00 5DFR
ATOM 129 CA ALA 9 -11.350 4.239 -6.285 1.00 22.70 5DFR
ATOM 130 HA ALA 9 -12.043 4.398 -5.472 1.00 0.00 5DFR
ATOM 131 CB ALA 9 -11.080 5.578 -6.990 1.00 21.40 5DFR
ATOM 132 HB1 ALA 9 -10.189 5.499 -7.648 1.00 0.00 5DFR
ATOM 133 HB2 ALA 9 -10.891 6.352 -6.221 1.00 0.00 5DFR
ATOM 134 HB3 ALA 9 -11.928 5.925 -7.606 1.00 0.00 5DFR
ATOM 135 C ALA 9 -11.958 3.233 -7.241 1.00 26.90 5DFR
ATOM 136 O ALA 9 -11.508 2.091 -7.324 1.00 26.60 5DFR
ATOM 137 N VAL 10 -13.009 3.620 -8.003 1.00 26.90 5DFR
ATOM 138 HN VAL 10 -13.379 4.546 -7.944 1.00 0.00 5DFR
ATOM 139 CA VAL 10 -13.663 2.738 -8.957 1.00 30.90 5DFR
ATOM 140 HA VAL 10 -13.856 1.802 -8.451 1.00 0.00 5DFR
ATOM 141 CB VAL 10 -14.997 3.293 -9.456 1.00 32.60 5DFR
ATOM 142 HB VAL 10 -14.817 4.193 -10.089 1.00 0.00 5DFR
ATOM 143 CG1 VAL 10 -15.759 2.238 -10.285 1.00 31.50 5DFR
ATOM 144 HG11 VAL 10 -15.895 1.304 -9.702 1.00 0.00 5DFR
ATOM 145 HG12 VAL 10 -15.223 2.005 -11.229 1.00 0.00 5DFR
ATOM 146 HG13 VAL 10 -16.763 2.629 -10.557 1.00 0.00 5DFR
ATOM 147 CG2 VAL 10 -15.860 3.722 -8.249 1.00 39.10 5DFR
ATOM 148 HG21 VAL 10 -15.382 4.527 -7.660 1.00 0.00 5DFR
ATOM 149 HG22 VAL 10 -16.044 2.857 -7.578 1.00 0.00 5DFR
ATOM 150 HG23 VAL 10 -16.843 4.100 -8.603 1.00 0.00 5DFR
ATOM 151 C VAL 10 -12.705 2.469 -10.111 1.00 29.00 5DFR
ATOM 152 O VAL 10 -11.905 3.336 -10.455 1.00 30.50 5DFR
ATOM 153 N ASP 11 -12.724 1.218 -10.653 1.00 31.00 5DFR
ATOM 154 HN ASP 11 -13.429 0.577 -10.364 1.00 0.00 5DFR
ATOM 155 CA ASP 11 -11.795 0.672 -11.638 1.00 30.40 5DFR
ATOM 156 HA ASP 11 -12.234 -0.264 -11.953 1.00 0.00 5DFR
ATOM 157 CB ASP 11 -11.570 1.532 -12.912 1.00 39.70 5DFR
ATOM 158 HB1 ASP 11 -10.825 1.052 -13.581 1.00 0.00 5DFR
ATOM 159 HB2 ASP 11 -11.212 2.547 -12.655 1.00 0.00 5DFR
ATOM 160 CG ASP 11 -12.875 1.644 -13.686 1.00 43.40 5DFR
ATOM 161 OD1 ASP 11 -13.379 0.575 -14.121 1.00 50.20 5DFR
ATOM 162 OD2 ASP 11 -13.376 2.785 -13.856 1.00 48.40 5DFR
ATOM 163 C ASP 11 -10.468 0.296 -11.015 1.00 27.40 5DFR
ATOM 164 O ASP 11 -9.533 -0.116 -11.703 1.00 29.60 5DFR
ATOM 165 N ARG 12 -10.379 0.400 -9.667 1.00 26.30 5DFR
ATOM 166 HN ARG 12 -11.176 0.713 -9.153 1.00 0.00 5DFR
ATOM 167 CA ARG 12 -9.202 0.185 -8.853 1.00 28.40 5DFR
ATOM 168 HA ARG 12 -9.515 0.434 -7.850 1.00 0.00 5DFR
ATOM 169 CB ARG 12 -8.666 -1.263 -8.813 1.00 36.00 5DFR
ATOM 170 HB1 ARG 12 -8.124 -1.429 -7.860 1.00 0.00 5DFR
ATOM 171 HB2 ARG 12 -7.919 -1.395 -9.622 1.00 0.00 5DFR
ATOM 172 CG ARG 12 -9.747 -2.342 -8.982 1.00 44.80 5DFR
ATOM 173 HG1 ARG 12 -10.215 -2.250 -9.986 1.00 0.00 5DFR
ATOM 174 HG2 ARG 12 -10.551 -2.171 -8.230 1.00 0.00 5DFR
ATOM 175 CD ARG 12 -9.242 -3.786 -8.824 1.00 53.10 5DFR
ATOM 176 HD1 ARG 12 -9.993 -4.504 -9.220 1.00 0.00 5DFR
ATOM 177 HD2 ARG 12 -9.112 -3.987 -7.738 1.00 0.00 5DFR
ATOM 178 NE ARG 12 -7.908 -4.068 -9.484 1.00 56.70 5DFR
ATOM 179 HE ARG 12 -7.320 -4.720 -9.011 1.00 0.00 5DFR
ATOM 180 CZ ARG 12 -7.603 -3.889 -10.800 1.00 62.20 5DFR
ATOM 181 NH1 ARG 12 -6.693 -4.711 -11.366 1.00 62.10 5DFR
ATOM 182 HH11 ARG 12 -6.145 -5.308 -10.787 1.00 0.00 5DFR
ATOM 183 HH12 ARG 12 -6.435 -4.640 -12.334 1.00 0.00 5DFR
ATOM 184 NH2 ARG 12 -8.135 -2.926 -11.579 1.00 60.40 5DFR
ATOM 185 HH21 ARG 12 -7.846 -2.852 -12.529 1.00 0.00 5DFR
ATOM 186 HH22 ARG 12 -8.760 -2.256 -11.182 1.00 0.00 5DFR
ATOM 187 C ARG 12 -8.112 1.153 -9.227 1.00 23.20 5DFR
ATOM 188 O ARG 12 -6.952 0.787 -9.409 1.00 25.60 5DFR
ATOM 189 N VAL 13 -8.498 2.434 -9.362 1.00 25.00 5DFR
ATOM 190 HN VAL 13 -9.454 2.686 -9.229 1.00 0.00 5DFR
ATOM 191 CA VAL 13 -7.625 3.519 -9.729 1.00 24.20 5DFR
ATOM 192 HA VAL 13 -6.872 3.159 -10.418 1.00 0.00 5DFR
ATOM 193 CB VAL 13 -8.427 4.634 -10.387 1.00 22.90 5DFR
ATOM 194 HB VAL 13 -9.327 4.857 -9.768 1.00 0.00 5DFR
ATOM 195 CG1 VAL 13 -7.605 5.924 -10.534 1.00 25.80 5DFR
ATOM 196 HG11 VAL 13 -6.672 5.718 -11.102 1.00 0.00 5DFR
ATOM 197 HG12 VAL 13 -7.338 6.348 -9.547 1.00 0.00 5DFR
ATOM 198 HG13 VAL 13 -8.197 6.685 -11.086 1.00 0.00 5DFR
ATOM 199 CG2 VAL 13 -8.893 4.132 -11.768 1.00 23.40 5DFR
ATOM 200 HG21 VAL 13 -9.477 3.196 -11.669 1.00 0.00 5DFR
ATOM 201 HG22 VAL 13 -8.019 3.935 -12.424 1.00 0.00 5DFR
ATOM 202 HG23 VAL 13 -9.535 4.896 -12.257 1.00 0.00 5DFR
ATOM 203 C VAL 13 -6.946 3.986 -8.465 1.00 27.10 5DFR
ATOM 204 O VAL 13 -7.611 4.181 -7.446 1.00 22.90 5DFR
ATOM 205 N ILE 14 -5.595 4.133 -8.501 1.00 21.90 5DFR
ATOM 206 HN ILE 14 -5.091 3.972 -9.350 1.00 0.00 5DFR
ATOM 207 CA ILE 14 -4.807 4.444 -7.320 1.00 23.80 5DFR
ATOM 208 HA ILE 14 -5.491 4.602 -6.497 1.00 0.00 5DFR
ATOM 209 CB ILE 14 -3.895 3.320 -6.840 1.00 21.60 5DFR
ATOM 210 HB ILE 14 -3.470 3.602 -5.847 1.00 0.00 5DFR
ATOM 211 CG2 ILE 14 -4.770 2.067 -6.608 1.00 22.10 5DFR
ATOM 212 HG21 ILE 14 -5.123 1.649 -7.574 1.00 0.00 5DFR
ATOM 213 HG22 ILE 14 -5.657 2.329 -5.994 1.00 0.00 5DFR
ATOM 214 HG23 ILE 14 -4.200 1.282 -6.069 1.00 0.00 5DFR
ATOM 215 CG1 ILE 14 -2.714 3.085 -7.806 1.00 24.40 5DFR
ATOM 216 HG11 ILE 14 -1.977 3.911 -7.689 1.00 0.00 5DFR
ATOM 217 HG12 ILE 14 -3.091 3.112 -8.851 1.00 0.00 5DFR
ATOM 218 CD ILE 14 -2.000 1.753 -7.604 1.00 22.50 5DFR
ATOM 219 HD1 ILE 14 -2.652 0.907 -7.897 1.00 0.00 5DFR
ATOM 220 HD2 ILE 14 -1.730 1.630 -6.541 1.00 0.00 5DFR
ATOM 221 HD3 ILE 14 -1.075 1.707 -8.215 1.00 0.00 5DFR
ATOM 222 C ILE 14 -4.039 5.747 -7.417 1.00 25.00 5DFR
ATOM 223 O ILE 14 -3.976 6.423 -6.395 1.00 27.40 5DFR
ATOM 224 N GLY 15 -3.441 6.179 -8.574 1.00 25.40 5DFR
ATOM 225 HN GLY 15 -3.449 5.652 -9.419 1.00 0.00 5DFR
ATOM 226 CA GLY 15 -2.974 7.569 -8.612 1.00 27.60 5DFR
ATOM 227 HA1 GLY 15 -2.698 7.887 -7.616 1.00 0.00 5DFR
ATOM 228 HA2 GLY 15 -3.827 8.106 -8.992 1.00 0.00 5DFR
ATOM 229 C GLY 15 -1.844 8.064 -9.471 1.00 27.90 5DFR
ATOM 230 O GLY 15 -2.022 9.117 -10.078 1.00 27.00 5DFR
ATOM 231 N MET 16 -0.659 7.404 -9.489 1.00 25.20 5DFR
ATOM 232 HN MET 16 -0.533 6.591 -8.927 1.00 0.00 5DFR
ATOM 233 CA MET 16 0.476 7.742 -10.349 1.00 21.40 5DFR
ATOM 234 HA MET 16 0.984 6.799 -10.475 1.00 0.00 5DFR
ATOM 235 CB MET 16 0.102 8.214 -11.784 1.00 28.90 5DFR
ATOM 236 HB1 MET 16 -0.248 9.267 -11.771 1.00 0.00 5DFR
ATOM 237 HB2 MET 16 -0.762 7.588 -12.099 1.00 0.00 5DFR
ATOM 238 CG MET 16 1.194 8.044 -12.854 1.00 36.10 5DFR
ATOM 239 HG1 MET 16 1.667 7.049 -12.699 1.00 0.00 5DFR
ATOM 240 HG2 MET 16 1.984 8.811 -12.698 1.00 0.00 5DFR
ATOM 241 SD MET 16 0.549 8.123 -14.561 1.00 42.90 5DFR
ATOM 242 CE MET 16 0.126 9.890 -14.606 1.00 31.10 5DFR
ATOM 243 HE1 MET 16 1.038 10.519 -14.525 1.00 0.00 5DFR
ATOM 244 HE2 MET 16 -0.551 10.172 -13.773 1.00 0.00 5DFR
ATOM 245 HE3 MET 16 -0.387 10.151 -15.556 1.00 0.00 5DFR
ATOM 246 C MET 16 1.521 8.646 -9.733 1.00 22.70 5DFR
ATOM 247 O MET 16 2.602 8.177 -9.382 1.00 23.20 5DFR
ATOM 248 N GLU 17 1.250 9.966 -9.624 1.00 21.60 5DFR
ATOM 249 HN GLU 17 0.353 10.321 -9.874 1.00 0.00 5DFR
ATOM 250 CA GLU 17 2.250 10.922 -9.186 1.00 19.10 5DFR
ATOM 251 HA GLU 17 2.979 10.425 -8.559 1.00 0.00 5DFR
ATOM 252 CB GLU 17 2.987 11.606 -10.367 1.00 17.70 5DFR
ATOM 253 HB1 GLU 17 2.250 12.025 -11.085 1.00 0.00 5DFR
ATOM 254 HB2 GLU 17 3.560 10.814 -10.901 1.00 0.00 5DFR
ATOM 255 CG GLU 17 3.961 12.725 -9.929 1.00 21.40 5DFR
ATOM 256 HG1 GLU 17 4.585 12.370 -9.081 1.00 0.00 5DFR
ATOM 257 HG2 GLU 17 3.393 13.621 -9.601 1.00 0.00 5DFR
ATOM 258 CD GLU 17 4.896 13.122 -11.068 1.00 20.60 5DFR
ATOM 259 OE1 GLU 17 5.761 12.279 -11.430 1.00 21.40 5DFR
ATOM 260 OE2 GLU 17 4.770 14.267 -11.575 1.00 25.10 5DFR
ATOM 261 C GLU 17 1.598 11.966 -8.328 1.00 19.10 5DFR
ATOM 262 O GLU 17 1.981 12.159 -7.176 1.00 18.40 5DFR
ATOM 263 N ASN 18 0.581 12.673 -8.873 1.00 21.00 5DFR
ATOM 264 HN ASN 18 0.287 12.519 -9.811 1.00 0.00 5DFR
ATOM 265 CA ASN 18 -0.115 13.716 -8.151 1.00 18.30 5DFR
ATOM 266 HA ASN 18 0.617 14.305 -7.613 1.00 0.00 5DFR
ATOM 267 CB ASN 18 -0.943 14.638 -9.085 1.00 19.20 5DFR
ATOM 268 HB1 ASN 18 -1.545 15.357 -8.489 1.00 0.00 5DFR
ATOM 269 HB2 ASN 18 -1.630 14.023 -9.704 1.00 0.00 5DFR
ATOM 270 CG ASN 18 -0.008 15.448 -9.989 1.00 13.80 5DFR
ATOM 271 OD1 ASN 18 1.167 15.663 -9.679 1.00 13.90 5DFR
ATOM 272 ND2 ASN 18 -0.559 15.933 -11.137 1.00 17.70 5DFR
ATOM 273 HD21 ASN 18 0.017 16.466 -11.755 1.00 0.00 5DFR
ATOM 274 HD22 ASN 18 -1.515 15.744 -11.355 1.00 0.00 5DFR
ATOM 275 C ASN 18 -1.039 13.098 -7.128 1.00 18.90 5DFR
ATOM 276 O ASN 18 -1.424 11.934 -7.233 1.00 20.10 5DFR
ATOM 277 N ALA 19 -1.399 13.884 -6.087 1.00 16.60 5DFR
ATOM 278 HN ALA 19 -1.093 14.830 -6.023 1.00 0.00 5DFR
ATOM 279 CA ALA 19 -2.206 13.420 -4.982 1.00 15.40 5DFR
ATOM 280 HA ALA 19 -1.779 12.490 -4.630 1.00 0.00 5DFR
ATOM 281 CB ALA 19 -2.220 14.435 -3.822 1.00 12.60 5DFR
ATOM 282 HB1 ALA 19 -2.658 15.402 -4.152 1.00 0.00 5DFR
ATOM 283 HB2 ALA 19 -1.182 14.624 -3.473 1.00 0.00 5DFR
ATOM 284 HB3 ALA 19 -2.810 14.052 -2.963 1.00 0.00 5DFR
ATOM 285 C ALA 19 -3.629 13.156 -5.415 1.00 14.90 5DFR
ATOM 286 O ALA 19 -4.135 13.771 -6.353 1.00 17.00 5DFR
ATOM 287 N MET 20 -4.299 12.195 -4.740 1.00 18.00 5DFR
ATOM 288 HN MET 20 -3.894 11.727 -3.960 1.00 0.00 5DFR
ATOM 289 CA MET 20 -5.606 11.729 -5.139 1.00 18.30 5DFR
ATOM 290 HA MET 20 -5.619 11.772 -6.214 1.00 0.00 5DFR
ATOM 291 CB MET 20 -5.873 10.278 -4.675 1.00 19.10 5DFR
ATOM 292 HB1 MET 20 -6.944 10.017 -4.835 1.00 0.00 5DFR
ATOM 293 HB2 MET 20 -5.663 10.188 -3.587 1.00 0.00 5DFR
ATOM 294 CG MET 20 -5.026 9.269 -5.455 1.00 23.30 5DFR
ATOM 295 HG1 MET 20 -5.241 8.244 -5.083 1.00 0.00 5DFR
ATOM 296 HG2 MET 20 -3.951 9.473 -5.253 1.00 0.00 5DFR
ATOM 297 SD MET 20 -5.337 9.371 -7.244 1.00 29.60 5DFR
ATOM 298 CE MET 20 -6.767 8.272 -7.379 1.00 28.50 5DFR
ATOM 299 HE1 MET 20 -7.640 8.716 -6.861 1.00 0.00 5DFR
ATOM 300 HE2 MET 20 -6.559 7.273 -6.942 1.00 0.00 5DFR
ATOM 301 HE3 MET 20 -7.049 8.135 -8.443 1.00 0.00 5DFR
ATOM 302 C MET 20 -6.709 12.613 -4.598 1.00 19.30 5DFR
ATOM 303 O MET 20 -6.553 13.163 -3.509 1.00 18.80 5DFR
ATOM 304 N PRO 21 -7.827 12.798 -5.306 1.00 17.90 5DFR
ATOM 305 CD PRO 21 -8.003 12.375 -6.701 1.00 22.00 5DFR
ATOM 306 HD1 PRO 21 -8.127 11.272 -6.760 1.00 0.00 5DFR
ATOM 307 HD2 PRO 21 -7.127 12.703 -7.304 1.00 0.00 5DFR
ATOM 308 CA PRO 21 -8.840 13.762 -4.903 1.00 20.90 5DFR
ATOM 309 HA PRO 21 -8.426 14.561 -4.303 1.00 0.00 5DFR
ATOM 310 CB PRO 21 -9.332 14.310 -6.249 1.00 19.40 5DFR
ATOM 311 HB1 PRO 21 -8.618 15.090 -6.598 1.00 0.00 5DFR
ATOM 312 HB2 PRO 21 -10.347 14.755 -6.206 1.00 0.00 5DFR
ATOM 313 CG PRO 21 -9.246 13.113 -7.194 1.00 24.10 5DFR
ATOM 314 HG1 PRO 21 -10.142 12.467 -7.061 1.00 0.00 5DFR
ATOM 315 HG2 PRO 21 -9.166 13.422 -8.255 1.00 0.00 5DFR
ATOM 316 C PRO 21 -9.973 13.112 -4.124 1.00 18.80 5DFR
ATOM 317 O PRO 21 -11.063 12.925 -4.664 1.00 22.30 5DFR
ATOM 318 N TRP 22 -9.759 12.806 -2.832 1.00 21.80 5DFR
ATOM 319 HN TRP 22 -8.861 12.933 -2.409 1.00 0.00 5DFR
ATOM 320 CA TRP 22 -10.813 12.423 -1.918 1.00 22.10 5DFR
ATOM 321 HA TRP 22 -11.691 13.020 -2.124 1.00 0.00 5DFR
ATOM 322 CB TRP 22 -11.172 10.906 -1.980 1.00 16.50 5DFR
ATOM 323 HB1 TRP 22 -11.645 10.708 -2.965 1.00 0.00 5DFR
ATOM 324 HB2 TRP 22 -11.923 10.673 -1.197 1.00 0.00 5DFR
ATOM 325 CG TRP 22 -9.987 9.964 -1.819 1.00 17.90 5DFR
ATOM 326 CD1 TRP 22 -9.188 9.808 -0.721 1.00 18.10 5DFR
ATOM 327 HD1 TRP 22 -9.331 10.309 0.226 1.00 0.00 5DFR
ATOM 328 NE1 TRP 22 -8.167 8.930 -0.989 1.00 18.80 5DFR
ATOM 329 HE1 TRP 22 -7.473 8.646 -0.363 1.00 0.00 5DFR
ATOM 330 CE2 TRP 22 -8.312 8.468 -2.275 1.00 18.90 5DFR
ATOM 331 CD2 TRP 22 -9.452 9.090 -2.833 1.00 17.10 5DFR
ATOM 332 CE3 TRP 22 -9.855 8.812 -4.136 1.00 23.90 5DFR
ATOM 333 HE3 TRP 22 -10.710 9.290 -4.589 1.00 0.00 5DFR
ATOM 334 CZ3 TRP 22 -9.105 7.877 -4.862 1.00 26.90 5DFR
ATOM 335 HZ3 TRP 22 -9.371 7.666 -5.885 1.00 0.00 5DFR
ATOM 336 CZ2 TRP 22 -7.568 7.547 -3.001 1.00 20.20 5DFR
ATOM 337 HZ2 TRP 22 -6.704 7.055 -2.581 1.00 0.00 5DFR
ATOM 338 CH2 TRP 22 -7.987 7.242 -4.302 1.00 23.60 5DFR
ATOM 339 HH2 TRP 22 -7.432 6.519 -4.884 1.00 0.00 5DFR
ATOM 340 C TRP 22 -10.275 12.842 -0.566 1.00 21.10 5DFR
ATOM 341 O TRP 22 -9.097 13.179 -0.468 1.00 22.00 5DFR
ATOM 342 N ASN 23 -11.097 12.856 0.510 1.00 18.80 5DFR
ATOM 343 HN ASN 23 -12.052 12.571 0.461 1.00 0.00 5DFR
ATOM 344 CA ASN 23 -10.633 13.323 1.805 1.00 18.90 5DFR
ATOM 345 HA ASN 23 -9.551 13.313 1.839 1.00 0.00 5DFR
ATOM 346 CB ASN 23 -11.158 14.759 2.106 1.00 24.10 5DFR
ATOM 347 HB1 ASN 23 -12.240 14.751 2.344 1.00 0.00 5DFR
ATOM 348 HB2 ASN 23 -11.023 15.360 1.180 1.00 0.00 5DFR
ATOM 349 CG ASN 23 -10.388 15.441 3.248 1.00 28.40 5DFR
ATOM 350 OD1 ASN 23 -10.056 14.837 4.271 1.00 34.00 5DFR
ATOM 351 ND2 ASN 23 -10.094 16.759 3.059 1.00 37.40 5DFR
ATOM 352 HD21 ASN 23 -9.597 17.245 3.775 1.00 0.00 5DFR
ATOM 353 HD22 ASN 23 -10.376 17.222 2.221 1.00 0.00 5DFR
ATOM 354 C ASN 23 -11.129 12.342 2.833 1.00 17.60 5DFR
ATOM 355 O ASN 23 -12.222 12.503 3.375 1.00 19.30 5DFR
ATOM 356 N LEU 24 -10.342 11.277 3.110 1.00 18.00 5DFR
ATOM 357 HN LEU 24 -9.451 11.160 2.680 1.00 0.00 5DFR
ATOM 358 CA LEU 24 -10.762 10.219 4.006 1.00 15.70 5DFR
ATOM 359 HA LEU 24 -11.746 10.418 4.404 1.00 0.00 5DFR
ATOM 360 CB LEU 24 -10.855 8.852 3.280 1.00 21.40 5DFR
ATOM 361 HB1 LEU 24 -10.656 8.024 3.996 1.00 0.00 5DFR
ATOM 362 HB2 LEU 24 -10.069 8.807 2.496 1.00 0.00 5DFR
ATOM 363 CG LEU 24 -12.236 8.533 2.649 1.00 22.60 5DFR
ATOM 364 HG LEU 24 -12.966 8.413 3.485 1.00 0.00 5DFR
ATOM 365 CD1 LEU 24 -12.805 9.606 1.703 1.00 27.60 5DFR
ATOM 366 HD11 LEU 24 -12.054 9.877 0.933 1.00 0.00 5DFR
ATOM 367 HD12 LEU 24 -13.100 10.512 2.266 1.00 0.00 5DFR
ATOM 368 HD13 LEU 24 -13.712 9.219 1.193 1.00 0.00 5DFR
ATOM 369 CD2 LEU 24 -12.161 7.193 1.907 1.00 26.50 5DFR
ATOM 370 HD21 LEU 24 -11.852 6.380 2.598 1.00 0.00 5DFR
ATOM 371 HD22 LEU 24 -11.419 7.263 1.085 1.00 0.00 5DFR
ATOM 372 HD23 LEU 24 -13.150 6.935 1.473 1.00 0.00 5DFR
ATOM 373 C LEU 24 -9.806 10.116 5.183 1.00 16.90 5DFR
ATOM 374 O LEU 24 -8.819 9.381 5.109 1.00 19.10 5DFR
ATOM 375 N PRO 25 -10.089 10.782 6.315 1.00 18.70 5DFR
ATOM 376 CD PRO 25 -10.922 11.989 6.356 1.00 19.40 5DFR
ATOM 377 HD1 PRO 25 -11.991 11.694 6.412 1.00 0.00 5DFR
ATOM 378 HD2 PRO 25 -10.747 12.639 5.473 1.00 0.00 5DFR
ATOM 379 CA PRO 25 -9.353 10.608 7.562 1.00 18.80 5DFR
ATOM 380 HA PRO 25 -8.310 10.806 7.370 1.00 0.00 5DFR
ATOM 381 CB PRO 25 -10.009 11.609 8.528 1.00 19.70 5DFR
ATOM 382 HB1 PRO 25 -9.296 11.968 9.298 1.00 0.00 5DFR
ATOM 383 HB2 PRO 25 -10.896 11.160 9.031 1.00 0.00 5DFR
ATOM 384 CG PRO 25 -10.499 12.734 7.620 1.00 20.40 5DFR
ATOM 385 HG1 PRO 25 -11.327 13.320 8.066 1.00 0.00 5DFR
ATOM 386 HG2 PRO 25 -9.652 13.414 7.378 1.00 0.00 5DFR
ATOM 387 C PRO 25 -9.484 9.217 8.125 1.00 19.10 5DFR
ATOM 388 O PRO 25 -8.620 8.797 8.893 1.00 20.40 5DFR
ATOM 389 N ALA 26 -10.557 8.488 7.751 1.00 18.50 5DFR
ATOM 390 HN ALA 26 -11.264 8.881 7.160 1.00 0.00 5DFR
ATOM 391 CA ALA 26 -10.795 7.135 8.181 1.00 19.60 5DFR
ATOM 392 HA ALA 26 -10.671 7.088 9.255 1.00 0.00 5DFR
ATOM 393 CB ALA 26 -12.209 6.683 7.808 1.00 16.70 5DFR
ATOM 394 HB1 ALA 26 -12.369 6.733 6.709 1.00 0.00 5DFR
ATOM 395 HB2 ALA 26 -12.957 7.344 8.295 1.00 0.00 5DFR
ATOM 396 HB3 ALA 26 -12.399 5.642 8.149 1.00 0.00 5DFR
ATOM 397 C ALA 26 -9.818 6.181 7.549 1.00 15.90 5DFR
ATOM 398 O ALA 26 -9.312 5.279 8.214 1.00 20.30 5DFR
ATOM 399 N ASP 27 -9.494 6.384 6.249 1.00 17.40 5DFR
ATOM 400 HN ASP 27 -9.893 7.133 5.727 1.00 0.00 5DFR
ATOM 401 CA ASP 27 -8.519 5.573 5.554 1.00 15.40 5DFR
ATOM 402 HA ASP 27 -8.764 4.538 5.753 1.00 0.00 5DFR
ATOM 403 CB ASP 27 -8.541 5.803 4.020 1.00 17.60 5DFR
ATOM 404 HB1 ASP 27 -8.265 6.849 3.773 1.00 0.00 5DFR
ATOM 405 HB2 ASP 27 -9.563 5.605 3.636 1.00 0.00 5DFR
ATOM 406 CG ASP 27 -7.575 4.839 3.331 1.00 16.60 5DFR
ATOM 407 OD1 ASP 27 -7.627 3.628 3.666 1.00 20.10 5DFR
ATOM 408 OD2 ASP 27 -6.761 5.304 2.495 1.00 19.50 5DFR
ATOM 409 C ASP 27 -7.133 5.831 6.111 1.00 16.10 5DFR
ATOM 410 O ASP 27 -6.361 4.901 6.318 1.00 18.80 5DFR
ATOM 411 N LEU 28 -6.799 7.104 6.411 1.00 16.50 5DFR
ATOM 412 HN LEU 28 -7.431 7.853 6.223 1.00 0.00 5DFR
ATOM 413 CA LEU 28 -5.525 7.477 6.992 1.00 17.00 5DFR
ATOM 414 HA LEU 28 -4.749 7.102 6.339 1.00 0.00 5DFR
ATOM 415 CB LEU 28 -5.399 9.014 7.086 1.00 21.00 5DFR
ATOM 416 HB1 LEU 28 -4.535 9.298 7.726 1.00 0.00 5DFR
ATOM 417 HB2 LEU 28 -6.320 9.413 7.565 1.00 0.00 5DFR
ATOM 418 CG LEU 28 -5.211 9.690 5.706 1.00 19.10 5DFR
ATOM 419 HG LEU 28 -5.871 9.170 4.971 1.00 0.00 5DFR
ATOM 420 CD1 LEU 28 -5.652 11.164 5.728 1.00 26.80 5DFR
ATOM 421 HD11 LEU 28 -5.055 11.735 6.470 1.00 0.00 5DFR
ATOM 422 HD12 LEU 28 -6.726 11.245 5.994 1.00 0.00 5DFR
ATOM 423 HD13 LEU 28 -5.506 11.624 4.727 1.00 0.00 5DFR
ATOM 424 CD2 LEU 28 -3.758 9.568 5.208 1.00 22.40 5DFR
ATOM 425 HD21 LEU 28 -3.460 8.502 5.122 1.00 0.00 5DFR
ATOM 426 HD22 LEU 28 -3.066 10.075 5.913 1.00 0.00 5DFR
ATOM 427 HD23 LEU 28 -3.654 10.042 4.209 1.00 0.00 5DFR
ATOM 428 C LEU 28 -5.291 6.842 8.355 1.00 18.10 5DFR
ATOM 429 O LEU 28 -4.179 6.408 8.652 1.00 19.40 5DFR
ATOM 430 N ALA 29 -6.345 6.722 9.198 1.00 18.90 5DFR
ATOM 431 HN ALA 29 -7.236 7.109 8.959 1.00 0.00 5DFR
ATOM 432 CA ALA 29 -6.271 6.060 10.487 1.00 23.10 5DFR
ATOM 433 HA ALA 29 -5.405 6.444 11.009 1.00 0.00 5DFR
ATOM 434 CB ALA 29 -7.527 6.352 11.329 1.00 19.80 5DFR
ATOM 435 HB1 ALA 29 -8.438 5.966 10.824 1.00 0.00 5DFR
ATOM 436 HB2 ALA 29 -7.644 7.449 11.460 1.00 0.00 5DFR
ATOM 437 HB3 ALA 29 -7.448 5.887 12.335 1.00 0.00 5DFR
ATOM 438 C ALA 29 -6.106 4.553 10.358 1.00 21.40 5DFR
ATOM 439 O ALA 29 -5.401 3.930 11.151 1.00 19.00 5DFR
ATOM 440 N TRP 30 -6.735 3.943 9.326 1.00 17.50 5DFR
ATOM 441 HN TRP 30 -7.327 4.480 8.725 1.00 0.00 5DFR
ATOM 442 CA TRP 30 -6.617 2.541 8.967 1.00 16.20 5DFR
ATOM 443 HA TRP 30 -6.802 1.945 9.850 1.00 0.00 5DFR
ATOM 444 CB TRP 30 -7.679 2.188 7.881 1.00 19.40 5DFR
ATOM 445 HB1 TRP 30 -7.722 3.032 7.161 1.00 0.00 5DFR
ATOM 446 HB2 TRP 30 -8.673 2.139 8.376 1.00 0.00 5DFR
ATOM 447 CG TRP 30 -7.491 0.930 7.039 1.00 23.30 5DFR
ATOM 448 CD1 TRP 30 -6.912 0.834 5.803 1.00 20.60 5DFR
ATOM 449 HD1 TRP 30 -6.492 1.667 5.257 1.00 0.00 5DFR
ATOM 450 NE1 TRP 30 -6.983 -0.460 5.340 1.00 22.60 5DFR
ATOM 451 HE1 TRP 30 -6.732 -0.752 4.444 1.00 0.00 5DFR
ATOM 452 CE2 TRP 30 -7.631 -1.227 6.283 1.00 27.00 5DFR
ATOM 453 CD2 TRP 30 -7.962 -0.387 7.369 1.00 21.10 5DFR
ATOM 454 CE3 TRP 30 -8.637 -0.879 8.480 1.00 28.20 5DFR
ATOM 455 HE3 TRP 30 -8.911 -0.239 9.301 1.00 0.00 5DFR
ATOM 456 CZ3 TRP 30 -8.978 -2.240 8.493 1.00 22.60 5DFR
ATOM 457 HZ3 TRP 30 -9.515 -2.648 9.336 1.00 0.00 5DFR
ATOM 458 CZ2 TRP 30 -7.975 -2.574 6.292 1.00 24.70 5DFR
ATOM 459 HZ2 TRP 30 -7.747 -3.226 5.462 1.00 0.00 5DFR
ATOM 460 CH2 TRP 30 -8.652 -3.074 7.414 1.00 27.10 5DFR
ATOM 461 HH2 TRP 30 -8.952 -4.110 7.439 1.00 0.00 5DFR
ATOM 462 C TRP 30 -5.212 2.219 8.491 1.00 18.20 5DFR
ATOM 463 O TRP 30 -4.611 1.246 8.940 1.00 19.10 5DFR
ATOM 464 N PHE 31 -4.646 3.047 7.583 1.00 19.80 5DFR
ATOM 465 HN PHE 31 -5.182 3.806 7.205 1.00 0.00 5DFR
ATOM 466 CA PHE 31 -3.300 2.922 7.057 1.00 16.50 5DFR
ATOM 467 HA PHE 31 -3.225 1.963 6.566 1.00 0.00 5DFR
ATOM 468 CB PHE 31 -3.023 4.058 6.027 1.00 16.50 5DFR
ATOM 469 HB1 PHE 31 -3.271 5.042 6.482 1.00 0.00 5DFR
ATOM 470 HB2 PHE 31 -3.681 3.921 5.142 1.00 0.00 5DFR
ATOM 471 CG PHE 31 -1.590 4.107 5.546 1.00 18.50 5DFR
ATOM 472 CD1 PHE 31 -1.115 3.207 4.578 1.00 18.30 5DFR
ATOM 473 HD1 PHE 31 -1.786 2.480 4.146 1.00 0.00 5DFR
ATOM 474 CE1 PHE 31 0.226 3.245 4.173 1.00 17.30 5DFR
ATOM 475 HE1 PHE 31 0.577 2.550 3.427 1.00 0.00 5DFR
ATOM 476 CZ PHE 31 1.106 4.176 4.741 1.00 19.40 5DFR
ATOM 477 HZ PHE 31 2.140 4.200 4.429 1.00 0.00 5DFR
ATOM 478 CD2 PHE 31 -0.699 5.041 6.105 1.00 18.10 5DFR
ATOM 479 HD2 PHE 31 -1.053 5.733 6.855 1.00 0.00 5DFR
ATOM 480 CE2 PHE 31 0.643 5.075 5.709 1.00 18.90 5DFR
ATOM 481 HE2 PHE 31 1.320 5.797 6.142 1.00 0.00 5DFR
ATOM 482 C PHE 31 -2.279 2.946 8.178 1.00 17.10 5DFR
ATOM 483 O PHE 31 -1.401 2.088 8.245 1.00 19.10 5DFR
ATOM 484 N LYS 32 -2.401 3.931 9.095 1.00 20.90 5DFR
ATOM 485 HN LYS 32 -3.129 4.612 9.002 1.00 0.00 5DFR
ATOM 486 CA LYS 32 -1.522 4.120 10.227 1.00 17.50 5DFR
ATOM 487 HA LYS 32 -0.520 4.235 9.840 1.00 0.00 5DFR
ATOM 488 CB LYS 32 -1.922 5.393 11.001 1.00 19.70 5DFR
ATOM 489 HB1 LYS 32 -2.892 5.239 11.523 1.00 0.00 5DFR
ATOM 490 HB2 LYS 32 -2.101 6.192 10.244 1.00 0.00 5DFR
ATOM 491 CG LYS 32 -0.873 5.923 11.995 1.00 23.00 5DFR
ATOM 492 HG1 LYS 32 0.010 5.250 12.023 1.00 0.00 5DFR
ATOM 493 HG2 LYS 32 -1.335 5.925 13.008 1.00 0.00 5DFR
ATOM 494 CD LYS 32 -0.434 7.357 11.639 1.00 22.00 5DFR
ATOM 495 HD1 LYS 32 -1.350 7.916 11.332 1.00 0.00 5DFR
ATOM 496 HD2 LYS 32 0.245 7.334 10.760 1.00 0.00 5DFR
ATOM 497 CE LYS 32 0.186 8.163 12.790 1.00 27.20 5DFR
ATOM 498 HE1 LYS 32 -0.489 8.153 13.673 1.00 0.00 5DFR
ATOM 499 HE2 LYS 32 0.349 9.216 12.473 1.00 0.00 5DFR
ATOM 500 NZ LYS 32 1.495 7.615 13.209 1.00 29.00 5DFR
ATOM 501 HZ1 LYS 32 2.170 7.665 12.423 1.00 0.00 5DFR
ATOM 502 HZ2 LYS 32 1.373 6.622 13.497 1.00 0.00 5DFR
ATOM 503 HZ3 LYS 32 1.860 8.163 14.015 1.00 0.00 5DFR
ATOM 504 C LYS 32 -1.540 2.920 11.143 1.00 21.60 5DFR
ATOM 505 O LYS 32 -0.490 2.360 11.440 1.00 23.40 5DFR
ATOM 506 N ARG 33 -2.750 2.463 11.546 1.00 21.10 5DFR
ATOM 507 HN ARG 33 -3.580 2.945 11.265 1.00 0.00 5DFR
ATOM 508 CA ARG 33 -2.991 1.297 12.376 1.00 27.10 5DFR
ATOM 509 HA ARG 33 -2.564 1.497 13.349 1.00 0.00 5DFR
ATOM 510 CB ARG 33 -4.521 1.075 12.527 1.00 28.30 5DFR
ATOM 511 HB1 ARG 33 -4.990 1.053 11.519 1.00 0.00 5DFR
ATOM 512 HB2 ARG 33 -4.932 1.959 13.064 1.00 0.00 5DFR
ATOM 513 CG ARG 33 -4.932 -0.199 13.287 1.00 41.60 5DFR
ATOM 514 HG1 ARG 33 -4.251 -0.312 14.162 1.00 0.00 5DFR
ATOM 515 HG2 ARG 33 -4.788 -1.087 12.633 1.00 0.00 5DFR
ATOM 516 CD ARG 33 -6.370 -0.186 13.829 1.00 46.90 5DFR
ATOM 517 HD1 ARG 33 -6.507 0.703 14.485 1.00 0.00 5DFR
ATOM 518 HD2 ARG 33 -6.559 -1.094 14.444 1.00 0.00 5DFR
ATOM 519 NE ARG 33 -7.379 -0.084 12.713 1.00 51.10 5DFR
ATOM 520 HE ARG 33 -7.640 0.834 12.425 1.00 0.00 5DFR
ATOM 521 CZ ARG 33 -8.241 -1.092 12.411 1.00 53.50 5DFR
ATOM 522 NH1 ARG 33 -9.453 -0.795 11.884 1.00 54.60 5DFR
ATOM 523 HH11 ARG 33 -9.719 0.156 11.747 1.00 0.00 5DFR
ATOM 524 HH12 ARG 33 -10.109 -1.523 11.698 1.00 0.00 5DFR
ATOM 525 NH2 ARG 33 -7.923 -2.384 12.647 1.00 51.40 5DFR
ATOM 526 HH21 ARG 33 -8.568 -3.107 12.417 1.00 0.00 5DFR
ATOM 527 HH22 ARG 33 -7.010 -2.602 12.983 1.00 0.00 5DFR
ATOM 528 C ARG 33 -2.346 0.025 11.854 1.00 23.50 5DFR
ATOM 529 O ARG 33 -1.807 -0.766 12.627 1.00 19.80 5DFR
ATOM 530 N ASN 34 -2.384 -0.197 10.522 1.00 21.70 5DFR
ATOM 531 HN ASN 34 -2.830 0.458 9.912 1.00 0.00 5DFR
ATOM 532 CA ASN 34 -1.905 -1.419 9.914 1.00 23.70 5DFR
ATOM 533 HA ASN 34 -2.005 -2.228 10.627 1.00 0.00 5DFR
ATOM 534 CB ASN 34 -2.716 -1.766 8.642 1.00 22.50 5DFR
ATOM 535 HB1 ASN 34 -2.243 -2.606 8.087 1.00 0.00 5DFR
ATOM 536 HB2 ASN 34 -2.773 -0.884 7.972 1.00 0.00 5DFR
ATOM 537 CG ASN 34 -4.114 -2.236 9.055 1.00 23.80 5DFR
ATOM 538 OD1 ASN 34 -4.250 -3.195 9.821 1.00 25.40 5DFR
ATOM 539 ND2 ASN 34 -5.172 -1.564 8.530 1.00 27.30 5DFR
ATOM 540 HD21 ASN 34 -5.023 -0.723 8.009 1.00 0.00 5DFR
ATOM 541 HD22 ASN 34 -6.098 -1.872 8.739 1.00 0.00 5DFR
ATOM 542 C ASN 34 -0.442 -1.376 9.531 1.00 20.80 5DFR
ATOM 543 O ASN 34 0.127 -2.427 9.243 1.00 22.50 5DFR
ATOM 544 N THR 35 0.207 -0.190 9.500 1.00 19.30 5DFR
ATOM 545 HN THR 35 -0.267 0.658 9.732 1.00 0.00 5DFR
ATOM 546 CA THR 35 1.592 -0.075 9.063 1.00 16.50 5DFR
ATOM 547 HA THR 35 1.920 -1.021 8.662 1.00 0.00 5DFR
ATOM 548 CB THR 35 1.822 0.949 7.958 1.00 16.70 5DFR
ATOM 549 HB THR 35 2.912 1.024 7.736 1.00 0.00 5DFR
ATOM 550 OG1 THR 35 1.350 2.243 8.309 1.00 18.00 5DFR
ATOM 551 HG1 THR 35 0.383 2.181 8.263 1.00 0.00 5DFR
ATOM 552 CG2 THR 35 1.119 0.503 6.664 1.00 17.90 5DFR
ATOM 553 HG21 THR 35 0.021 0.426 6.811 1.00 0.00 5DFR
ATOM 554 HG22 THR 35 1.497 -0.486 6.337 1.00 0.00 5DFR
ATOM 555 HG23 THR 35 1.313 1.233 5.851 1.00 0.00 5DFR
ATOM 556 C THR 35 2.528 0.215 10.209 1.00 17.40 5DFR
ATOM 557 O THR 35 3.726 -0.027 10.082 1.00 19.80 5DFR
ATOM 558 N LEU 36 2.025 0.736 11.352 1.00 19.20 5DFR
ATOM 559 HN LEU 36 1.049 0.932 11.441 1.00 0.00 5DFR
ATOM 560 CA LEU 36 2.835 1.114 12.498 1.00 22.30 5DFR
ATOM 561 HA LEU 36 3.580 1.799 12.129 1.00 0.00 5DFR
ATOM 562 CB LEU 36 1.953 1.768 13.604 1.00 22.90 5DFR
ATOM 563 HB1 LEU 36 1.822 1.084 14.470 1.00 0.00 5DFR
ATOM 564 HB2 LEU 36 0.936 1.887 13.181 1.00 0.00 5DFR
ATOM 565 CG LEU 36 2.369 3.164 14.136 1.00 28.10 5DFR
ATOM 566 HG LEU 36 3.173 3.008 14.894 1.00 0.00 5DFR
ATOM 567 CD1 LEU 36 2.929 4.125 13.071 1.00 25.90 5DFR
ATOM 568 HD11 LEU 36 2.205 4.237 12.236 1.00 0.00 5DFR
ATOM 569 HD12 LEU 36 3.893 3.757 12.665 1.00 0.00 5DFR
ATOM 570 HD13 LEU 36 3.119 5.122 13.521 1.00 0.00 5DFR
ATOM 571 CD2 LEU 36 1.162 3.818 14.839 1.00 31.30 5DFR
ATOM 572 HD21 LEU 36 0.787 3.156 15.648 1.00 0.00 5DFR
ATOM 573 HD22 LEU 36 0.339 3.987 14.114 1.00 0.00 5DFR
ATOM 574 HD23 LEU 36 1.454 4.790 15.288 1.00 0.00 5DFR
ATOM 575 C LEU 36 3.565 -0.084 13.065 1.00 22.00 5DFR
ATOM 576 O LEU 36 2.979 -1.159 13.190 1.00 23.00 5DFR
ATOM 577 N ASP 37 4.876 0.090 13.372 1.00 22.60 5DFR
ATOM 578 HN ASP 37 5.326 0.974 13.233 1.00 0.00 5DFR
ATOM 579 CA ASP 37 5.742 -0.921 13.946 1.00 23.40 5DFR
ATOM 580 HA ASP 37 6.671 -0.410 14.154 1.00 0.00 5DFR
ATOM 581 CB ASP 37 5.167 -1.445 15.300 1.00 24.40 5DFR
ATOM 582 HB1 ASP 37 4.272 -2.074 15.114 1.00 0.00 5DFR
ATOM 583 HB2 ASP 37 4.850 -0.571 15.908 1.00 0.00 5DFR
ATOM 584 CG ASP 37 6.157 -2.248 16.141 1.00 25.80 5DFR
ATOM 585 OD1 ASP 37 5.682 -3.144 16.888 1.00 23.60 5DFR
ATOM 586 OD2 ASP 37 7.381 -1.965 16.064 1.00 30.20 5DFR
ATOM 587 C ASP 37 6.071 -2.027 12.945 1.00 28.50 5DFR
ATOM 588 O ASP 37 6.271 -3.183 13.311 1.00 26.40 5DFR
ATOM 589 N LYS 38 6.141 -1.697 11.631 1.00 24.30 5DFR
ATOM 590 HN LYS 38 5.966 -0.768 11.314 1.00 0.00 5DFR
ATOM 591 CA LYS 38 6.434 -2.675 10.601 1.00 27.10 5DFR
ATOM 592 HA LYS 38 6.949 -3.512 11.048 1.00 0.00 5DFR
ATOM 593 CB LYS 38 5.161 -3.172 9.869 1.00 25.20 5DFR
ATOM 594 HB1 LYS 38 5.437 -3.903 9.076 1.00 0.00 5DFR
ATOM 595 HB2 LYS 38 4.660 -2.309 9.378 1.00 0.00 5DFR
ATOM 596 CG LYS 38 4.157 -3.844 10.813 1.00 23.60 5DFR
ATOM 597 HG1 LYS 38 3.885 -3.119 11.614 1.00 0.00 5DFR
ATOM 598 HG2 LYS 38 4.631 -4.725 11.300 1.00 0.00 5DFR
ATOM 599 CD LYS 38 2.863 -4.268 10.116 1.00 21.80 5DFR
ATOM 600 HD1 LYS 38 3.073 -5.111 9.421 1.00 0.00 5DFR
ATOM 601 HD2 LYS 38 2.502 -3.405 9.512 1.00 0.00 5DFR
ATOM 602 CE LYS 38 1.775 -4.657 11.122 1.00 20.10 5DFR
ATOM 603 HE1 LYS 38 1.574 -3.809 11.812 1.00 0.00 5DFR
ATOM 604 HE2 LYS 38 2.081 -5.547 11.711 1.00 0.00 5DFR
ATOM 605 NZ LYS 38 0.516 -4.978 10.421 1.00 25.10 5DFR
ATOM 606 HZ1 LYS 38 0.639 -5.881 9.886 1.00 0.00 5DFR
ATOM 607 HZ2 LYS 38 0.286 -4.197 9.763 1.00 0.00 5DFR
ATOM 608 HZ3 LYS 38 -0.256 -5.098 11.104 1.00 0.00 5DFR
ATOM 609 C LYS 38 7.336 -2.033 9.572 1.00 22.50 5DFR
ATOM 610 O LYS 38 7.389 -0.805 9.505 1.00 27.00 5DFR
ATOM 611 N PRO 39 8.057 -2.782 8.734 1.00 25.80 5DFR
ATOM 612 CD PRO 39 8.388 -4.193 8.922 1.00 24.00 5DFR
ATOM 613 HD1 PRO 39 7.615 -4.805 8.410 1.00 0.00 5DFR
ATOM 614 HD2 PRO 39 8.465 -4.475 9.994 1.00 0.00 5DFR
ATOM 615 CA PRO 39 8.734 -2.228 7.573 1.00 23.80 5DFR
ATOM 616 HA PRO 39 9.298 -1.356 7.875 1.00 0.00 5DFR
ATOM 617 CB PRO 39 9.627 -3.366 7.049 1.00 27.70 5DFR
ATOM 618 HB1 PRO 39 10.619 -2.993 6.722 1.00 0.00 5DFR
ATOM 619 HB2 PRO 39 9.149 -3.908 6.201 1.00 0.00 5DFR
ATOM 620 CG PRO 39 9.739 -4.337 8.225 1.00 25.40 5DFR
ATOM 621 HG1 PRO 39 9.956 -5.366 7.884 1.00 0.00 5DFR
ATOM 622 HG2 PRO 39 10.545 -3.997 8.912 1.00 0.00 5DFR
ATOM 623 C PRO 39 7.731 -1.844 6.516 1.00 26.50 5DFR
ATOM 624 O PRO 39 6.753 -2.570 6.326 1.00 23.80 5DFR
ATOM 625 N VAL 40 7.972 -0.712 5.825 1.00 25.00 5DFR
ATOM 626 HN VAL 40 8.771 -0.143 6.031 1.00 0.00 5DFR
ATOM 627 CA VAL 40 7.138 -0.243 4.747 1.00 22.70 5DFR
ATOM 628 HA VAL 40 6.383 -0.983 4.537 1.00 0.00 5DFR
ATOM 629 CB VAL 40 6.401 1.064 5.045 1.00 26.70 5DFR
ATOM 630 HB VAL 40 5.847 1.387 4.134 1.00 0.00 5DFR
ATOM 631 CG1 VAL 40 5.364 0.796 6.156 1.00 23.40 5DFR
ATOM 632 HG11 VAL 40 5.863 0.482 7.096 1.00 0.00 5DFR
ATOM 633 HG12 VAL 40 4.658 0.001 5.845 1.00 0.00 5DFR
ATOM 634 HG13 VAL 40 4.780 1.718 6.355 1.00 0.00 5DFR
ATOM 635 CG2 VAL 40 7.355 2.203 5.462 1.00 21.70 5DFR
ATOM 636 HG21 VAL 40 8.025 2.492 4.628 1.00 0.00 5DFR
ATOM 637 HG22 VAL 40 7.972 1.905 6.333 1.00 0.00 5DFR
ATOM 638 HG23 VAL 40 6.768 3.097 5.753 1.00 0.00 5DFR
ATOM 639 C VAL 40 8.014 -0.137 3.521 1.00 23.80 5DFR
ATOM 640 O VAL 40 9.033 0.554 3.514 1.00 24.00 5DFR
ATOM 641 N ILE 41 7.646 -0.866 2.444 1.00 22.00 5DFR
ATOM 642 HN ILE 41 6.843 -1.466 2.486 1.00 0.00 5DFR
ATOM 643 CA ILE 41 8.356 -0.849 1.184 1.00 21.80 5DFR
ATOM 644 HA ILE 41 9.337 -0.426 1.332 1.00 0.00 5DFR
ATOM 645 CB ILE 41 8.538 -2.225 0.545 1.00 24.40 5DFR
ATOM 646 HB ILE 41 7.541 -2.656 0.301 1.00 0.00 5DFR
ATOM 647 CG2 ILE 41 9.352 -2.068 -0.763 1.00 23.50 5DFR
ATOM 648 HG21 ILE 41 10.332 -1.590 -0.550 1.00 0.00 5DFR
ATOM 649 HG22 ILE 41 8.810 -1.448 -1.507 1.00 0.00 5DFR
ATOM 650 HG23 ILE 41 9.540 -3.053 -1.232 1.00 0.00 5DFR
ATOM 651 CG1 ILE 41 9.240 -3.188 1.537 1.00 27.50 5DFR
ATOM 652 HG11 ILE 41 8.659 -3.232 2.484 1.00 0.00 5DFR
ATOM 653 HG12 ILE 41 10.247 -2.782 1.778 1.00 0.00 5DFR
ATOM 654 CD ILE 41 9.390 -4.620 1.010 1.00 26.90 5DFR
ATOM 655 HD1 ILE 41 9.984 -4.648 0.077 1.00 0.00 5DFR
ATOM 656 HD2 ILE 41 8.393 -5.063 0.803 1.00 0.00 5DFR
ATOM 657 HD3 ILE 41 9.912 -5.250 1.760 1.00 0.00 5DFR
ATOM 658 C ILE 41 7.568 0.054 0.273 1.00 20.00 5DFR
ATOM 659 O ILE 41 6.362 -0.125 0.097 1.00 22.20 5DFR
ATOM 660 N MET 42 8.233 1.072 -0.312 1.00 20.60 5DFR
ATOM 661 HN MET 42 9.210 1.221 -0.149 1.00 0.00 5DFR
ATOM 662 CA MET 42 7.572 2.019 -1.172 1.00 21.10 5DFR
ATOM 663 HA MET 42 6.629 1.608 -1.509 1.00 0.00 5DFR
ATOM 664 CB MET 42 7.292 3.361 -0.457 1.00 20.20 5DFR
ATOM 665 HB1 MET 42 6.808 3.117 0.511 1.00 0.00 5DFR
ATOM 666 HB2 MET 42 6.563 3.951 -1.053 1.00 0.00 5DFR
ATOM 667 CG MET 42 8.518 4.244 -0.160 1.00 22.50 5DFR
ATOM 668 HG1 MET 42 8.944 4.604 -1.121 1.00 0.00 5DFR
ATOM 669 HG2 MET 42 9.298 3.623 0.331 1.00 0.00 5DFR
ATOM 670 SD MET 42 8.125 5.676 0.891 1.00 23.50 5DFR
ATOM 671 CE MET 42 8.199 4.773 2.465 1.00 26.80 5DFR
ATOM 672 HE1 MET 42 9.227 4.401 2.662 1.00 0.00 5DFR
ATOM 673 HE2 MET 42 7.517 3.898 2.471 1.00 0.00 5DFR
ATOM 674 HE3 MET 42 7.908 5.434 3.309 1.00 0.00 5DFR
ATOM 675 C MET 42 8.398 2.266 -2.396 1.00 25.30 5DFR
ATOM 676 O MET 42 9.580 1.934 -2.456 1.00 25.30 5DFR
ATOM 677 N GLY 43 7.762 2.883 -3.414 1.00 21.90 5DFR
ATOM 678 HN GLY 43 6.783 3.079 -3.360 1.00 0.00 5DFR
ATOM 679 CA GLY 43 8.427 3.319 -4.616 1.00 21.90 5DFR
ATOM 680 HA1 GLY 43 7.681 3.353 -5.397 1.00 0.00 5DFR
ATOM 681 HA2 GLY 43 9.251 2.653 -4.838 1.00 0.00 5DFR
ATOM 682 C GLY 43 8.960 4.702 -4.421 1.00 19.50 5DFR
ATOM 683 O GLY 43 8.583 5.425 -3.502 1.00 20.40 5DFR
ATOM 684 N ARG 44 9.866 5.109 -5.325 1.00 20.40 5DFR
ATOM 685 HN ARG 44 10.151 4.496 -6.057 1.00 0.00 5DFR
ATOM 686 CA ARG 44 10.590 6.356 -5.260 1.00 22.50 5DFR
ATOM 687 HA ARG 44 11.033 6.421 -4.275 1.00 0.00 5DFR
ATOM 688 CB ARG 44 11.742 6.265 -6.291 1.00 26.70 5DFR
ATOM 689 HB1 ARG 44 11.322 6.083 -7.301 1.00 0.00 5DFR
ATOM 690 HB2 ARG 44 12.309 5.339 -6.034 1.00 0.00 5DFR
ATOM 691 CG ARG 44 12.796 7.396 -6.330 1.00 37.30 5DFR
ATOM 692 HG1 ARG 44 13.653 7.015 -6.933 1.00 0.00 5DFR
ATOM 693 HG2 ARG 44 13.174 7.592 -5.304 1.00 0.00 5DFR
ATOM 694 CD ARG 44 12.365 8.717 -6.980 1.00 44.10 5DFR
ATOM 695 HD1 ARG 44 13.235 9.356 -7.245 1.00 0.00 5DFR
ATOM 696 HD2 ARG 44 11.728 9.277 -6.271 1.00 0.00 5DFR
ATOM 697 NE ARG 44 11.525 8.404 -8.185 1.00 48.40 5DFR
ATOM 698 HE ARG 44 10.602 8.070 -8.020 1.00 0.00 5DFR
ATOM 699 CZ ARG 44 12.034 8.228 -9.428 1.00 55.00 5DFR
ATOM 700 NH1 ARG 44 13.166 8.855 -9.815 1.00 60.10 5DFR
ATOM 701 HH11 ARG 44 13.512 8.740 -10.741 1.00 0.00 5DFR
ATOM 702 HH12 ARG 44 13.573 9.520 -9.193 1.00 0.00 5DFR
ATOM 703 NH2 ARG 44 11.383 7.422 -10.301 1.00 56.80 5DFR
ATOM 704 HH21 ARG 44 10.475 7.066 -10.076 1.00 0.00 5DFR
ATOM 705 HH22 ARG 44 11.739 7.310 -11.224 1.00 0.00 5DFR
ATOM 706 C ARG 44 9.676 7.568 -5.419 1.00 23.10 5DFR
ATOM 707 O ARG 44 9.920 8.607 -4.812 1.00 23.80 5DFR
ATOM 708 N HID 45 8.561 7.458 -6.185 1.00 19.30 5DFR
ATOM 709 HN HID 45 8.360 6.610 -6.666 1.00 0.00 5DFR
ATOM 710 CA HID 45 7.577 8.525 -6.331 1.00 16.50 5DFR
ATOM 711 HA HID 45 8.103 9.443 -6.565 1.00 0.00 5DFR
ATOM 712 CB HID 45 6.539 8.228 -7.435 1.00 20.20 5DFR
ATOM 713 HB1 HID 45 5.817 9.070 -7.527 1.00 0.00 5DFR
ATOM 714 HB2 HID 45 5.965 7.312 -7.178 1.00 0.00 5DFR
ATOM 715 ND1 HID 45 7.486 8.992 -9.673 1.00 24.90 5DFR
ATOM 716 HD1 HID 45 7.292 9.971 -9.572 1.00 0.00 5DFR
ATOM 717 CG HID 45 7.171 7.999 -8.771 1.00 21.60 5DFR
ATOM 718 CE1 HID 45 8.069 8.383 -10.735 1.00 23.30 5DFR
ATOM 719 HE1 HID 45 8.412 8.930 -11.613 1.00 0.00 5DFR
ATOM 720 NE2 HID 45 8.164 7.076 -10.570 1.00 26.00 5DFR
ATOM 721 CD2 HID 45 7.585 6.835 -9.338 1.00 22.40 5DFR
ATOM 722 HD2 HID 45 7.522 5.822 -8.961 1.00 0.00 5DFR
ATOM 723 C HID 45 6.782 8.739 -5.064 1.00 16.30 5DFR
ATOM 724 O HID 45 6.465 9.870 -4.697 1.00 18.30 5DFR
ATOM 725 N THR 46 6.453 7.633 -4.354 1.00 19.70 5DFR
ATOM 726 HN THR 46 6.703 6.726 -4.683 1.00 0.00 5DFR
ATOM 727 CA THR 46 5.752 7.638 -3.082 1.00 19.40 5DFR
ATOM 728 HA THR 46 4.849 8.217 -3.202 1.00 0.00 5DFR
ATOM 729 CB THR 46 5.376 6.243 -2.604 1.00 24.10 5DFR
ATOM 730 HB THR 46 6.293 5.644 -2.411 1.00 0.00 5DFR
ATOM 731 OG1 THR 46 4.624 5.582 -3.613 1.00 22.70 5DFR
ATOM 732 HG1 THR 46 4.574 4.652 -3.361 1.00 0.00 5DFR
ATOM 733 CG2 THR 46 4.519 6.309 -1.324 1.00 22.90 5DFR
ATOM 734 HG21 THR 46 3.621 6.940 -1.491 1.00 0.00 5DFR
ATOM 735 HG22 THR 46 5.101 6.734 -0.482 1.00 0.00 5DFR
ATOM 736 HG23 THR 46 4.185 5.291 -1.030 1.00 0.00 5DFR
ATOM 737 C THR 46 6.619 8.312 -2.051 1.00 19.30 5DFR
ATOM 738 O THR 46 6.147 9.154 -1.299 1.00 20.10 5DFR
ATOM 739 N TRP 47 7.936 8.000 -2.049 1.00 22.70 5DFR
ATOM 740 HN TRP 47 8.280 7.286 -2.659 1.00 0.00 5DFR
ATOM 741 CA TRP 47 8.941 8.655 -1.237 1.00 24.40 5DFR
ATOM 742 HA TRP 47 8.664 8.508 -0.202 1.00 0.00 5DFR
ATOM 743 CB TRP 47 10.339 8.014 -1.473 1.00 23.50 5DFR
ATOM 744 HB1 TRP 47 10.498 7.900 -2.564 1.00 0.00 5DFR
ATOM 745 HB2 TRP 47 10.329 6.995 -1.035 1.00 0.00 5DFR
ATOM 746 CG TRP 47 11.536 8.771 -0.918 1.00 27.20 5DFR
ATOM 747 CD1 TRP 47 12.500 9.439 -1.620 1.00 29.50 5DFR
ATOM 748 HD1 TRP 47 12.574 9.453 -2.698 1.00 0.00 5DFR
ATOM 749 NE1 TRP 47 13.334 10.116 -0.760 1.00 30.90 5DFR
ATOM 750 HE1 TRP 47 14.072 10.702 -1.013 1.00 0.00 5DFR
ATOM 751 CE2 TRP 47 12.898 9.905 0.528 1.00 32.70 5DFR
ATOM 752 CD2 TRP 47 11.765 9.064 0.471 1.00 28.40 5DFR
ATOM 753 CE3 TRP 47 11.087 8.689 1.627 1.00 31.80 5DFR
ATOM 754 HE3 TRP 47 10.219 8.049 1.603 1.00 0.00 5DFR
ATOM 755 CZ3 TRP 47 11.572 9.165 2.852 1.00 30.80 5DFR
ATOM 756 HZ3 TRP 47 11.070 8.877 3.762 1.00 0.00 5DFR
ATOM 757 CZ2 TRP 47 13.373 10.379 1.743 1.00 35.40 5DFR
ATOM 758 HZ2 TRP 47 14.229 11.031 1.798 1.00 0.00 5DFR
ATOM 759 CH2 TRP 47 12.701 9.995 2.911 1.00 34.20 5DFR
ATOM 760 HH2 TRP 47 13.064 10.344 3.866 1.00 0.00 5DFR
ATOM 761 C TRP 47 8.987 10.156 -1.467 1.00 20.60 5DFR
ATOM 762 O TRP 47 8.910 10.920 -0.510 1.00 22.30 5DFR
ATOM 763 N GLU 48 9.101 10.616 -2.734 1.00 23.40 5DFR
ATOM 764 HN GLU 48 9.183 9.982 -3.504 1.00 0.00 5DFR
ATOM 765 CA GLU 48 9.189 12.024 -3.076 1.00 27.10 5DFR
ATOM 766 HA GLU 48 9.999 12.454 -2.503 1.00 0.00 5DFR
ATOM 767 CB GLU 48 9.496 12.210 -4.578 1.00 31.60 5DFR
ATOM 768 HB1 GLU 48 9.364 13.275 -4.875 1.00 0.00 5DFR
ATOM 769 HB2 GLU 48 8.777 11.597 -5.166 1.00 0.00 5DFR
ATOM 770 CG GLU 48 10.944 11.802 -4.914 1.00 45.30 5DFR
ATOM 771 HG1 GLU 48 11.164 10.797 -4.500 1.00 0.00 5DFR
ATOM 772 HG2 GLU 48 11.650 12.526 -4.454 1.00 0.00 5DFR
ATOM 773 CD GLU 48 11.198 11.750 -6.419 1.00 50.70 5DFR
ATOM 774 OE1 GLU 48 10.248 11.440 -7.186 1.00 55.70 5DFR
ATOM 775 OE2 GLU 48 12.380 11.943 -6.809 1.00 55.50 5DFR
ATOM 776 C GLU 48 7.937 12.802 -2.730 1.00 23.30 5DFR
ATOM 777 O GLU 48 8.016 13.964 -2.336 1.00 23.30 5DFR
ATOM 778 N SER 49 6.748 12.171 -2.840 1.00 24.40 5DFR
ATOM 779 HN SER 49 6.702 11.235 -3.187 1.00 0.00 5DFR
ATOM 780 CA SER 49 5.488 12.787 -2.466 1.00 25.10 5DFR
ATOM 781 HA SER 49 5.524 13.822 -2.777 1.00 0.00 5DFR
ATOM 782 CB SER 49 4.265 12.157 -3.186 1.00 21.00 5DFR
ATOM 783 HB1 SER 49 4.306 12.427 -4.264 1.00 0.00 5DFR
ATOM 784 HB2 SER 49 3.318 12.563 -2.768 1.00 0.00 5DFR
ATOM 785 OG SER 49 4.248 10.737 -3.093 1.00 25.70 5DFR
ATOM 786 HG1 SER 49 4.901 10.413 -3.728 1.00 0.00 5DFR
ATOM 787 C SER 49 5.289 12.806 -0.959 1.00 24.70 5DFR
ATOM 788 O SER 49 4.655 13.719 -0.436 1.00 28.90 5DFR
ATOM 789 N ILE 50 5.854 11.820 -0.222 1.00 25.00 5DFR
ATOM 790 HN ILE 50 6.306 11.055 -0.681 1.00 0.00 5DFR
ATOM 791 CA ILE 50 5.843 11.751 1.230 1.00 24.90 5DFR
ATOM 792 HA ILE 50 4.859 12.049 1.564 1.00 0.00 5DFR
ATOM 793 CB ILE 50 6.080 10.309 1.704 1.00 20.80 5DFR
ATOM 794 HB ILE 50 6.685 9.782 0.932 1.00 0.00 5DFR
ATOM 795 CG2 ILE 50 6.887 10.209 3.009 1.00 25.50 5DFR
ATOM 796 HG21 ILE 50 6.387 10.791 3.807 1.00 0.00 5DFR
ATOM 797 HG22 ILE 50 7.918 10.591 2.859 1.00 0.00 5DFR
ATOM 798 HG23 ILE 50 6.984 9.155 3.344 1.00 0.00 5DFR
ATOM 799 CG1 ILE 50 4.708 9.598 1.816 1.00 21.00 5DFR
ATOM 800 HG11 ILE 50 4.185 9.702 0.838 1.00 0.00 5DFR
ATOM 801 HG12 ILE 50 4.091 10.111 2.585 1.00 0.00 5DFR
ATOM 802 CD ILE 50 4.799 8.106 2.155 1.00 22.10 5DFR
ATOM 803 HD1 ILE 50 5.168 7.956 3.191 1.00 0.00 5DFR
ATOM 804 HD2 ILE 50 5.497 7.595 1.459 1.00 0.00 5DFR
ATOM 805 HD3 ILE 50 3.800 7.629 2.070 1.00 0.00 5DFR
ATOM 806 C ILE 50 6.805 12.766 1.828 1.00 28.90 5DFR
ATOM 807 O ILE 50 6.424 13.537 2.709 1.00 28.50 5DFR
ATOM 808 N GLY 51 8.073 12.809 1.359 1.00 27.80 5DFR
ATOM 809 HN GLY 51 8.382 12.147 0.669 1.00 0.00 5DFR
ATOM 810 CA GLY 51 9.005 13.870 1.688 1.00 35.00 5DFR
ATOM 811 HA1 GLY 51 8.458 14.744 2.015 1.00 0.00 5DFR
ATOM 812 HA2 GLY 51 9.570 14.061 0.787 1.00 0.00 5DFR
ATOM 813 C GLY 51 9.997 13.518 2.763 1.00 35.30 5DFR
ATOM 814 O GLY 51 11.168 13.875 2.656 1.00 38.20 5DFR
ATOM 815 N ARG 52 9.565 12.848 3.853 1.00 32.00 5DFR
ATOM 816 HN ARG 52 8.624 12.527 3.916 1.00 0.00 5DFR
ATOM 817 CA ARG 52 10.449 12.524 4.959 1.00 30.40 5DFR
ATOM 818 HA ARG 52 11.457 12.462 4.572 1.00 0.00 5DFR
ATOM 819 CB ARG 52 10.422 13.576 6.117 1.00 37.60 5DFR
ATOM 820 HB1 ARG 52 10.403 14.593 5.670 1.00 0.00 5DFR
ATOM 821 HB2 ARG 52 11.384 13.493 6.671 1.00 0.00 5DFR
ATOM 822 CG ARG 52 9.295 13.457 7.170 1.00 41.40 5DFR
ATOM 823 HG1 ARG 52 9.549 14.113 8.033 1.00 0.00 5DFR
ATOM 824 HG2 ARG 52 9.263 12.419 7.564 1.00 0.00 5DFR
ATOM 825 CD ARG 52 7.914 13.877 6.657 1.00 44.80 5DFR
ATOM 826 HD1 ARG 52 7.740 13.527 5.618 1.00 0.00 5DFR
ATOM 827 HD2 ARG 52 7.829 14.986 6.659 1.00 0.00 5DFR
ATOM 828 NE ARG 52 6.846 13.316 7.554 1.00 43.00 5DFR
ATOM 829 HE ARG 52 6.494 13.898 8.282 1.00 0.00 5DFR
ATOM 830 CZ ARG 52 6.121 12.215 7.221 1.00 46.50 5DFR
ATOM 831 NH1 ARG 52 4.922 12.006 7.814 1.00 46.60 5DFR
ATOM 832 HH11 ARG 52 4.575 12.671 8.471 1.00 0.00 5DFR
ATOM 833 HH12 ARG 52 4.361 11.234 7.532 1.00 0.00 5DFR
ATOM 834 NH2 ARG 52 6.552 11.327 6.299 1.00 46.50 5DFR
ATOM 835 HH21 ARG 52 7.487 11.387 5.941 1.00 0.00 5DFR
ATOM 836 HH22 ARG 52 6.000 10.531 6.075 1.00 0.00 5DFR
ATOM 837 C ARG 52 10.075 11.148 5.452 1.00 30.60 5DFR
ATOM 838 O ARG 52 9.023 10.663 5.040 1.00 29.10 5DFR
ATOM 839 N PRO 53 10.822 10.456 6.314 1.00 25.50 5DFR
ATOM 840 CD PRO 53 12.178 10.825 6.727 1.00 24.70 5DFR
ATOM 841 HD1 PRO 53 12.104 11.500 7.607 1.00 0.00 5DFR
ATOM 842 HD2 PRO 53 12.749 11.316 5.910 1.00 0.00 5DFR
ATOM 843 CA PRO 53 10.481 9.102 6.729 1.00 25.90 5DFR
ATOM 844 HA PRO 53 10.403 8.484 5.846 1.00 0.00 5DFR
ATOM 845 CB PRO 53 11.645 8.687 7.644 1.00 29.30 5DFR
ATOM 846 HB1 PRO 53 11.837 7.596 7.602 1.00 0.00 5DFR
ATOM 847 HB2 PRO 53 11.446 8.984 8.699 1.00 0.00 5DFR
ATOM 848 CG PRO 53 12.830 9.506 7.131 1.00 23.90 5DFR
ATOM 849 HG1 PRO 53 13.619 9.637 7.898 1.00 0.00 5DFR
ATOM 850 HG2 PRO 53 13.262 9.019 6.231 1.00 0.00 5DFR
ATOM 851 C PRO 53 9.170 9.041 7.477 1.00 24.40 5DFR
ATOM 852 O PRO 53 8.868 9.954 8.244 1.00 26.20 5DFR
ATOM 853 N LEU 54 8.376 7.968 7.263 1.00 23.90 5DFR
ATOM 854 HN LEU 54 8.631 7.263 6.597 1.00 0.00 5DFR
ATOM 855 CA LEU 54 7.153 7.733 7.991 1.00 25.40 5DFR
ATOM 856 HA LEU 54 6.587 8.650 7.981 1.00 0.00 5DFR
ATOM 857 CB LEU 54 6.307 6.584 7.386 1.00 19.00 5DFR
ATOM 858 HB1 LEU 54 5.525 6.275 8.111 1.00 0.00 5DFR
ATOM 859 HB2 LEU 54 6.971 5.706 7.216 1.00 0.00 5DFR
ATOM 860 CG LEU 54 5.584 6.919 6.064 1.00 18.60 5DFR
ATOM 861 HG LEU 54 6.336 7.331 5.351 1.00 0.00 5DFR
ATOM 862 CD1 LEU 54 4.995 5.643 5.436 1.00 17.10 5DFR
ATOM 863 HD11 LEU 54 4.276 5.162 6.133 1.00 0.00 5DFR
ATOM 864 HD12 LEU 54 5.806 4.922 5.202 1.00 0.00 5DFR
ATOM 865 HD13 LEU 54 4.464 5.888 4.492 1.00 0.00 5DFR
ATOM 866 CD2 LEU 54 4.474 7.969 6.257 1.00 22.90 5DFR
ATOM 867 HD21 LEU 54 4.885 8.915 6.659 1.00 0.00 5DFR
ATOM 868 HD22 LEU 54 3.706 7.586 6.962 1.00 0.00 5DFR
ATOM 869 HD23 LEU 54 3.980 8.186 5.286 1.00 0.00 5DFR
ATOM 870 C LEU 54 7.520 7.328 9.407 1.00 21.30 5DFR
ATOM 871 O LEU 54 8.324 6.406 9.555 1.00 23.30 5DFR
ATOM 872 N PRO 55 7.013 7.957 10.468 1.00 24.50 5DFR
ATOM 873 CD PRO 55 6.096 9.097 10.413 1.00 24.50 5DFR
ATOM 874 HD1 PRO 55 5.224 8.880 9.759 1.00 0.00 5DFR
ATOM 875 HD2 PRO 55 6.655 9.981 10.035 1.00 0.00 5DFR
ATOM 876 CA PRO 55 7.486 7.700 11.819 1.00 21.10 5DFR
ATOM 877 HA PRO 55 8.567 7.681 11.830 1.00 0.00 5DFR
ATOM 878 CB PRO 55 6.904 8.861 12.645 1.00 25.70 5DFR
ATOM 879 HB1 PRO 55 7.643 9.694 12.654 1.00 0.00 5DFR
ATOM 880 HB2 PRO 55 6.669 8.585 13.692 1.00 0.00 5DFR
ATOM 881 CG PRO 55 5.667 9.315 11.863 1.00 29.70 5DFR
ATOM 882 HG1 PRO 55 4.811 8.650 12.106 1.00 0.00 5DFR
ATOM 883 HG2 PRO 55 5.394 10.368 12.074 1.00 0.00 5DFR
ATOM 884 C PRO 55 6.970 6.368 12.312 1.00 22.30 5DFR
ATOM 885 O PRO 55 5.852 5.988 11.967 1.00 23.60 5DFR
ATOM 886 N GLY 56 7.785 5.646 13.115 1.00 22.40 5DFR
ATOM 887 HN GLY 56 8.691 5.989 13.352 1.00 0.00 5DFR
ATOM 888 CA GLY 56 7.404 4.392 13.737 1.00 20.60 5DFR
ATOM 889 HA1 GLY 56 6.382 4.476 14.082 1.00 0.00 5DFR
ATOM 890 HA2 GLY 56 8.102 4.213 14.541 1.00 0.00 5DFR
ATOM 891 C GLY 56 7.480 3.218 12.803 1.00 22.70 5DFR
ATOM 892 O GLY 56 6.841 2.198 13.045 1.00 23.60 5DFR
ATOM 893 N ARG 57 8.253 3.346 11.705 1.00 21.50 5DFR
ATOM 894 HN ARG 57 8.782 4.177 11.542 1.00 0.00 5DFR
ATOM 895 CA ARG 57 8.346 2.359 10.656 1.00 20.50 5DFR
ATOM 896 HA ARG 57 8.192 1.363 11.048 1.00 0.00 5DFR
ATOM 897 CB ARG 57 7.364 2.691 9.502 1.00 20.80 5DFR
ATOM 898 HB1 ARG 57 7.678 2.188 8.560 1.00 0.00 5DFR
ATOM 899 HB2 ARG 57 7.392 3.789 9.325 1.00 0.00 5DFR
ATOM 900 CG ARG 57 5.921 2.249 9.792 1.00 23.30 5DFR
ATOM 901 HG1 ARG 57 5.718 2.251 10.883 1.00 0.00 5DFR
ATOM 902 HG2 ARG 57 5.831 1.191 9.458 1.00 0.00 5DFR
ATOM 903 CD ARG 57 4.831 3.068 9.094 1.00 20.10 5DFR
ATOM 904 HD1 ARG 57 3.879 2.500 9.127 1.00 0.00 5DFR
ATOM 905 HD2 ARG 57 5.102 3.294 8.040 1.00 0.00 5DFR
ATOM 906 NE ARG 57 4.638 4.348 9.847 1.00 21.90 5DFR
ATOM 907 HE ARG 57 5.359 4.657 10.471 1.00 0.00 5DFR
ATOM 908 CZ ARG 57 3.569 5.167 9.668 1.00 18.20 5DFR
ATOM 909 NH1 ARG 57 2.510 4.817 8.907 1.00 22.80 5DFR
ATOM 910 HH11 ARG 57 2.421 3.872 8.575 1.00 0.00 5DFR
ATOM 911 HH12 ARG 57 1.742 5.439 8.803 1.00 0.00 5DFR
ATOM 912 NH2 ARG 57 3.581 6.381 10.266 1.00 20.30 5DFR
ATOM 913 HH21 ARG 57 2.874 7.045 10.044 1.00 0.00 5DFR
ATOM 914 HH22 ARG 57 4.377 6.604 10.837 1.00 0.00 5DFR
ATOM 915 C ARG 57 9.743 2.458 10.109 1.00 19.70 5DFR
ATOM 916 O ARG 57 10.349 3.527 10.157 1.00 23.00 5DFR
ATOM 917 N LYS 58 10.285 1.350 9.540 1.00 21.80 5DFR
ATOM 918 HN LYS 58 9.799 0.479 9.523 1.00 0.00 5DFR
ATOM 919 CA LYS 58 11.512 1.419 8.767 1.00 25.80 5DFR
ATOM 920 HA LYS 58 12.063 2.302 9.064 1.00 0.00 5DFR
ATOM 921 CB LYS 58 12.512 0.233 8.865 1.00 30.30 5DFR
ATOM 922 HB1 LYS 58 13.490 0.674 9.159 1.00 0.00 5DFR
ATOM 923 HB2 LYS 58 12.687 -0.247 7.876 1.00 0.00 5DFR
ATOM 924 CG LYS 58 12.155 -0.880 9.861 1.00 33.30 5DFR
ATOM 925 HG1 LYS 58 11.596 -1.676 9.320 1.00 0.00 5DFR
ATOM 926 HG2 LYS 58 11.499 -0.502 10.675 1.00 0.00 5DFR
ATOM 927 CD LYS 58 13.399 -1.478 10.540 1.00 42.00 5DFR
ATOM 928 HD1 LYS 58 14.170 -1.697 9.771 1.00 0.00 5DFR
ATOM 929 HD2 LYS 58 13.100 -2.441 11.014 1.00 0.00 5DFR
ATOM 930 CE LYS 58 13.958 -0.544 11.627 1.00 41.50 5DFR
ATOM 931 HE1 LYS 58 13.178 -0.337 12.391 1.00 0.00 5DFR
ATOM 932 HE2 LYS 58 14.299 0.417 11.189 1.00 0.00 5DFR
ATOM 933 NZ LYS 58 15.114 -1.159 12.317 1.00 46.00 5DFR
ATOM 934 HZ1 LYS 58 15.870 -1.346 11.628 1.00 0.00 5DFR
ATOM 935 HZ2 LYS 58 14.819 -2.055 12.756 1.00 0.00 5DFR
ATOM 936 HZ3 LYS 58 15.468 -0.515 13.053 1.00 0.00 5DFR
ATOM 937 C LYS 58 11.096 1.598 7.341 1.00 24.00 5DFR
ATOM 938 O LYS 58 10.257 0.864 6.822 1.00 27.50 5DFR
ATOM 939 N ASN 59 11.674 2.620 6.688 1.00 23.40 5DFR
ATOM 940 HN ASN 59 12.403 3.155 7.106 1.00 0.00 5DFR
ATOM 941 CA ASN 59 11.268 3.046 5.378 1.00 23.90 5DFR
ATOM 942 HA ASN 59 10.291 2.650 5.131 1.00 0.00 5DFR
ATOM 943 CB ASN 59 11.259 4.590 5.252 1.00 22.70 5DFR
ATOM 944 HB1 ASN 59 11.149 4.885 4.186 1.00 0.00 5DFR
ATOM 945 HB2 ASN 59 12.217 4.994 5.633 1.00 0.00 5DFR
ATOM 946 CG ASN 59 10.107 5.246 6.027 1.00 27.30 5DFR
ATOM 947 OD1 ASN 59 9.281 5.939 5.424 1.00 28.10 5DFR
ATOM 948 ND2 ASN 59 10.060 5.071 7.377 1.00 28.70 5DFR
ATOM 949 HD21 ASN 59 9.352 5.528 7.918 1.00 0.00 5DFR
ATOM 950 HD22 ASN 59 10.723 4.481 7.835 1.00 0.00 5DFR
ATOM 951 C ASN 59 12.274 2.469 4.423 1.00 26.30 5DFR
ATOM 952 O ASN 59 13.474 2.719 4.541 1.00 29.00 5DFR
ATOM 953 N ILE 60 11.791 1.642 3.474 1.00 25.60 5DFR
ATOM 954 HN ILE 60 10.815 1.420 3.419 1.00 0.00 5DFR
ATOM 955 CA ILE 60 12.621 0.972 2.502 1.00 25.20 5DFR
ATOM 956 HA ILE 60 13.646 1.290 2.613 1.00 0.00 5DFR
ATOM 957 CB ILE 60 12.565 -0.546 2.630 1.00 28.90 5DFR
ATOM 958 HB ILE 60 11.526 -0.899 2.438 1.00 0.00 5DFR
ATOM 959 CG2 ILE 60 13.504 -1.188 1.582 1.00 27.50 5DFR
ATOM 960 HG21 ILE 60 14.551 -0.858 1.747 1.00 0.00 5DFR
ATOM 961 HG22 ILE 60 13.203 -0.909 0.552 1.00 0.00 5DFR
ATOM 962 HG23 ILE 60 13.468 -2.295 1.647 1.00 0.00 5DFR
ATOM 963 CG1 ILE 60 12.934 -0.940 4.086 1.00 30.70 5DFR
ATOM 964 HG11 ILE 60 12.158 -0.543 4.777 1.00 0.00 5DFR
ATOM 965 HG12 ILE 60 13.900 -0.462 4.356 1.00 0.00 5DFR
ATOM 966 CD ILE 60 13.046 -2.445 4.321 1.00 30.30 5DFR
ATOM 967 HD1 ILE 60 13.896 -2.880 3.756 1.00 0.00 5DFR
ATOM 968 HD2 ILE 60 12.111 -2.944 3.990 1.00 0.00 5DFR
ATOM 969 HD3 ILE 60 13.202 -2.663 5.399 1.00 0.00 5DFR
ATOM 970 C ILE 60 12.121 1.437 1.163 1.00 23.70 5DFR
ATOM 971 O ILE 60 10.937 1.324 0.855 1.00 22.70 5DFR
ATOM 972 N ILE 61 13.017 2.028 0.345 1.00 25.60 5DFR
ATOM 973 HN ILE 61 13.982 2.109 0.610 1.00 0.00 5DFR
ATOM 974 CA ILE 61 12.654 2.658 -0.901 1.00 27.80 5DFR
ATOM 975 HA ILE 61 11.577 2.693 -0.989 1.00 0.00 5DFR
ATOM 976 CB ILE 61 13.189 4.079 -1.061 1.00 28.30 5DFR
ATOM 977 HB ILE 61 14.254 4.040 -1.397 1.00 0.00 5DFR
ATOM 978 CG2 ILE 61 12.373 4.791 -2.164 1.00 31.80 5DFR
ATOM 979 HG21 ILE 61 11.298 4.829 -1.892 1.00 0.00 5DFR
ATOM 980 HG22 ILE 61 12.472 4.261 -3.135 1.00 0.00 5DFR
ATOM 981 HG23 ILE 61 12.740 5.831 -2.295 1.00 0.00 5DFR
ATOM 982 CG1 ILE 61 13.222 4.882 0.269 1.00 27.60 5DFR
ATOM 983 HG11 ILE 61 13.621 5.895 0.035 1.00 0.00 5DFR
ATOM 984 HG12 ILE 61 13.955 4.402 0.955 1.00 0.00 5DFR
ATOM 985 CD ILE 61 11.894 5.052 1.016 1.00 33.70 5DFR
ATOM 986 HD1 ILE 61 11.468 4.078 1.326 1.00 0.00 5DFR
ATOM 987 HD2 ILE 61 11.154 5.572 0.376 1.00 0.00 5DFR
ATOM 988 HD3 ILE 61 12.050 5.666 1.929 1.00 0.00 5DFR
ATOM 989 C ILE 61 13.205 1.790 -2.000 1.00 30.90 5DFR
ATOM 990 O ILE 61 14.407 1.539 -2.064 1.00 28.50 5DFR
ATOM 991 N LEU 62 12.324 1.299 -2.893 1.00 26.30 5DFR
ATOM 992 HN LEU 62 11.346 1.509 -2.815 1.00 0.00 5DFR
ATOM 993 CA LEU 62 12.690 0.446 -3.997 1.00 33.10 5DFR
ATOM 994 HA LEU 62 13.652 0.001 -3.796 1.00 0.00 5DFR
ATOM 995 CB LEU 62 11.650 -0.690 -4.154 1.00 34.00 5DFR
ATOM 996 HB1 LEU 62 10.637 -0.243 -4.267 1.00 0.00 5DFR
ATOM 997 HB2 LEU 62 11.648 -1.263 -3.199 1.00 0.00 5DFR
ATOM 998 CG LEU 62 11.877 -1.696 -5.306 1.00 41.30 5DFR
ATOM 999 HG LEU 62 11.621 -1.176 -6.260 1.00 0.00 5DFR
ATOM 1000 CD1 LEU 62 13.322 -2.198 -5.433 1.00 39.50 5DFR
ATOM 1001 HD11 LEU 62 13.625 -2.733 -4.511 1.00 0.00 5DFR
ATOM 1002 HD12 LEU 62 14.031 -1.367 -5.620 1.00 0.00 5DFR
ATOM 1003 HD13 LEU 62 13.400 -2.905 -6.287 1.00 0.00 5DFR
ATOM 1004 CD2 LEU 62 10.935 -2.900 -5.152 1.00 40.10 5DFR
ATOM 1005 HD21 LEU 62 9.879 -2.559 -5.131 1.00 0.00 5DFR
ATOM 1006 HD22 LEU 62 11.160 -3.447 -4.211 1.00 0.00 5DFR
ATOM 1007 HD23 LEU 62 11.061 -3.600 -6.005 1.00 0.00 5DFR
ATOM 1008 C LEU 62 12.822 1.322 -5.222 1.00 32.90 5DFR
ATOM 1009 O LEU 62 11.838 1.857 -5.734 1.00 32.30 5DFR
ATOM 1010 N SER 63 14.083 1.533 -5.671 1.00 34.20 5DFR
ATOM 1011 HN SER 63 14.860 1.030 -5.283 1.00 0.00 5DFR
ATOM 1012 CA SER 63 14.431 2.550 -6.642 1.00 40.10 5DFR
ATOM 1013 HA SER 63 13.573 2.773 -7.261 1.00 0.00 5DFR
ATOM 1014 CB SER 63 14.954 3.829 -5.938 1.00 34.50 5DFR
ATOM 1015 HB1 SER 63 15.921 3.616 -5.430 1.00 0.00 5DFR
ATOM 1016 HB2 SER 63 14.221 4.138 -5.162 1.00 0.00 5DFR
ATOM 1017 OG SER 63 15.120 4.913 -6.849 1.00 43.10 5DFR
ATOM 1018 HG1 SER 63 15.852 5.442 -6.514 1.00 0.00 5DFR
ATOM 1019 C SER 63 15.538 2.015 -7.517 1.00 40.80 5DFR
ATOM 1020 O SER 63 16.325 1.179 -7.085 1.00 39.20 5DFR
ATOM 1021 N SER 64 15.641 2.496 -8.778 1.00 44.70 5DFR
ATOM 1022 HN SER 64 15.027 3.203 -9.120 1.00 0.00 5DFR
ATOM 1023 CA SER 64 16.643 2.030 -9.719 1.00 45.50 5DFR
ATOM 1024 HA SER 64 16.791 0.972 -9.550 1.00 0.00 5DFR
ATOM 1025 CB SER 64 16.208 2.188 -11.203 1.00 49.90 5DFR
ATOM 1026 HB1 SER 64 15.340 1.519 -11.388 1.00 0.00 5DFR
ATOM 1027 HB2 SER 64 17.035 1.876 -11.878 1.00 0.00 5DFR
ATOM 1028 OG SER 64 15.814 3.522 -11.517 1.00 52.10 5DFR
ATOM 1029 HG1 SER 64 15.670 3.552 -12.467 1.00 0.00 5DFR
ATOM 1030 C SER 64 17.986 2.695 -9.493 1.00 46.20 5DFR
ATOM 1031 O SER 64 18.999 2.010 -9.369 1.00 48.00 5DFR
ATOM 1032 N GLN 65 18.036 4.046 -9.437 1.00 47.50 5DFR
ATOM 1033 HN GLN 65 17.207 4.588 -9.541 1.00 0.00 5DFR
ATOM 1034 CA GLN 65 19.276 4.778 -9.254 1.00 50.20 5DFR
ATOM 1035 HA GLN 65 20.092 4.138 -9.557 1.00 0.00 5DFR
ATOM 1036 CB GLN 65 19.310 6.030 -10.178 1.00 47.10 5DFR
ATOM 1037 HB1 GLN 65 19.117 6.942 -9.571 1.00 0.00 5DFR
ATOM 1038 HB2 GLN 65 18.472 5.959 -10.904 1.00 0.00 5DFR
ATOM 1039 CG GLN 65 20.650 6.208 -10.947 1.00 42.10 5DFR
ATOM 1040 HG1 GLN 65 21.424 5.536 -10.523 1.00 0.00 5DFR
ATOM 1041 HG2 GLN 65 20.987 7.259 -10.803 1.00 0.00 5DFR
ATOM 1042 CD GLN 65 20.596 5.940 -12.454 1.00 40.60 5DFR
ATOM 1043 OE1 GLN 65 19.597 5.502 -13.025 1.00 40.60 5DFR
ATOM 1044 NE2 GLN 65 21.751 6.231 -13.123 1.00 42.40 5DFR
ATOM 1045 HE21 GLN 65 21.782 6.081 -14.110 1.00 0.00 5DFR
ATOM 1046 HE22 GLN 65 22.541 6.588 -12.630 1.00 0.00 5DFR
ATOM 1047 C GLN 65 19.447 5.055 -7.756 1.00 55.80 5DFR
ATOM 1048 O GLN 65 18.513 4.757 -7.008 1.00 60.00 5DFR
ATOM 1049 N PRO 66 20.579 5.534 -7.208 1.00 61.40 5DFR
ATOM 1050 CD PRO 66 21.716 6.129 -7.911 1.00 50.24 5DFR
ATOM 1051 HD1 PRO 66 21.386 7.004 -8.509 1.00 0.00 5DFR
ATOM 1052 HD2 PRO 66 22.193 5.353 -8.547 1.00 0.00 5DFR
ATOM 1053 CA PRO 66 20.850 5.422 -5.790 1.00 65.70 5DFR
ATOM 1054 HA PRO 66 20.548 4.447 -5.431 1.00 0.00 5DFR
ATOM 1055 CB PRO 66 22.367 5.657 -5.676 1.00 46.50 5DFR
ATOM 1056 HB1 PRO 66 22.890 4.690 -5.846 1.00 0.00 5DFR
ATOM 1057 HB2 PRO 66 22.688 6.066 -4.697 1.00 0.00 5DFR
ATOM 1058 CG PRO 66 22.689 6.598 -6.832 1.00 49.90 5DFR
ATOM 1059 HG1 PRO 66 22.442 7.644 -6.539 1.00 0.00 5DFR
ATOM 1060 HG2 PRO 66 23.748 6.543 -7.152 1.00 0.00 5DFR
ATOM 1061 C PRO 66 20.103 6.466 -5.015 1.00 68.00 5DFR
ATOM 1062 O PRO 66 19.464 7.351 -5.585 1.00 67.40 5DFR
ATOM 1063 N GLY 67 20.199 6.351 -3.682 1.00 69.90 5DFR
ATOM 1064 HN GLY 67 20.754 5.634 -3.269 1.00 0.00 5DFR
ATOM 1065 CA GLY 67 19.528 7.225 -2.774 1.00 69.00 5DFR
ATOM 1066 HA1 GLY 67 19.497 6.707 -1.832 1.00 0.00 5DFR
ATOM 1067 HA2 GLY 67 18.553 7.474 -3.169 1.00 0.00 5DFR
ATOM 1068 C GLY 67 20.292 8.470 -2.539 1.00 69.60 5DFR
ATOM 1069 O GLY 67 21.498 8.551 -2.762 1.00 74.80 5DFR
ATOM 1070 N THR 68 19.556 9.482 -2.063 1.00 70.40 5DFR
ATOM 1071 HN THR 68 18.571 9.385 -1.949 1.00 0.00 5DFR
ATOM 1072 CA THR 68 20.089 10.781 -1.751 1.00 72.40 5DFR
ATOM 1073 HA THR 68 21.167 10.739 -1.679 1.00 0.00 5DFR
ATOM 1074 CB THR 68 19.684 11.824 -2.788 1.00 69.80 5DFR
ATOM 1075 HB THR 68 20.002 12.842 -2.464 1.00 0.00 5DFR
ATOM 1076 OG1 THR 68 18.276 11.823 -3.015 1.00 31.49 5DFR
ATOM 1077 HG1 THR 68 17.891 12.283 -2.263 1.00 0.00 5DFR
ATOM 1078 CG2 THR 68 20.392 11.503 -4.121 1.00 24.50 5DFR
ATOM 1079 HG21 THR 68 20.051 10.528 -4.528 1.00 0.00 5DFR
ATOM 1080 HG22 THR 68 21.492 11.461 -3.975 1.00 0.00 5DFR
ATOM 1081 HG23 THR 68 20.166 12.290 -4.872 1.00 0.00 5DFR
ATOM 1082 C THR 68 19.561 11.138 -0.384 1.00 72.40 5DFR
ATOM 1083 O THR 68 19.292 12.303 -0.099 1.00 75.10 5DFR
ATOM 1084 N ASP 69 19.390 10.122 0.495 1.00 68.80 5DFR
ATOM 1085 HN ASP 69 19.617 9.182 0.252 1.00 0.00 5DFR
ATOM 1086 CA ASP 69 18.879 10.335 1.825 1.00 65.20 5DFR
ATOM 1087 HA ASP 69 19.337 11.233 2.221 1.00 0.00 5DFR
ATOM 1088 CB ASP 69 17.330 10.450 1.836 1.00 64.30 5DFR
ATOM 1089 HB1 ASP 69 16.847 9.455 1.755 1.00 0.00 5DFR
ATOM 1090 HB2 ASP 69 17.010 11.057 0.961 1.00 0.00 5DFR
ATOM 1091 CG ASP 69 16.843 11.157 3.094 1.00 63.80 5DFR
ATOM 1092 OD1 ASP 69 17.128 10.667 4.217 1.00 63.00 5DFR
ATOM 1093 OD2 ASP 69 16.170 12.211 2.955 1.00 65.00 5DFR
ATOM 1094 C ASP 69 19.315 9.160 2.670 1.00 64.20 5DFR
ATOM 1095 O ASP 69 18.955 8.019 2.394 1.00 63.10 5DFR
ATOM 1096 N ASP 70 20.102 9.412 3.736 1.00 64.00 5DFR
ATOM 1097 HN ASP 70 20.393 10.338 3.960 1.00 0.00 5DFR
ATOM 1098 CA ASP 70 20.652 8.366 4.575 1.00 64.80 5DFR
ATOM 1099 HA ASP 70 20.833 7.485 3.974 1.00 0.00 5DFR
ATOM 1100 CB ASP 70 21.975 8.816 5.246 1.00 70.70 5DFR
ATOM 1101 HB1 ASP 70 22.314 8.063 5.991 1.00 0.00 5DFR
ATOM 1102 HB2 ASP 70 21.834 9.786 5.765 1.00 0.00 5DFR
ATOM 1103 CG ASP 70 23.095 8.952 4.218 1.00 73.90 5DFR
ATOM 1104 OD1 ASP 70 23.068 8.221 3.194 1.00 76.90 5DFR
ATOM 1105 OD2 ASP 70 24.009 9.781 4.467 1.00 77.50 5DFR
ATOM 1106 C ASP 70 19.700 7.954 5.676 1.00 60.10 5DFR
ATOM 1107 O ASP 70 20.019 7.074 6.473 1.00 62.20 5DFR
ATOM 1108 N ARG 71 18.495 8.559 5.759 1.00 53.50 5DFR
ATOM 1109 HN ARG 71 18.208 9.274 5.114 1.00 0.00 5DFR
ATOM 1110 CA ARG 71 17.559 8.247 6.817 1.00 50.00 5DFR
ATOM 1111 HA ARG 71 18.110 8.024 7.721 1.00 0.00 5DFR
ATOM 1112 CB ARG 71 16.625 9.440 7.118 1.00 50.50 5DFR
ATOM 1113 HB1 ARG 71 15.904 9.159 7.918 1.00 0.00 5DFR
ATOM 1114 HB2 ARG 71 16.040 9.676 6.203 1.00 0.00 5DFR
ATOM 1115 CG ARG 71 17.400 10.689 7.587 1.00 49.60 5DFR
ATOM 1116 HG1 ARG 71 18.227 10.908 6.876 1.00 0.00 5DFR
ATOM 1117 HG2 ARG 71 17.862 10.463 8.574 1.00 0.00 5DFR
ATOM 1118 CD ARG 71 16.533 11.945 7.721 1.00 45.20 5DFR
ATOM 1119 HD1 ARG 71 17.130 12.790 8.130 1.00 0.00 5DFR
ATOM 1120 HD2 ARG 71 15.655 11.744 8.374 1.00 0.00 5DFR
ATOM 1121 NE ARG 71 16.064 12.310 6.346 1.00 41.00 5DFR
ATOM 1122 HE ARG 71 16.423 11.785 5.557 1.00 0.00 5DFR
ATOM 1123 CZ ARG 71 15.156 13.288 6.094 1.00 41.20 5DFR
ATOM 1124 NH1 ARG 71 14.630 14.038 7.088 1.00 47.00 5DFR
ATOM 1125 HH11 ARG 71 14.937 13.888 8.023 1.00 0.00 5DFR
ATOM 1126 HH12 ARG 71 13.995 14.773 6.867 1.00 0.00 5DFR
ATOM 1127 NH2 ARG 71 14.775 13.513 4.816 1.00 45.50 5DFR
ATOM 1128 HH21 ARG 71 14.131 14.238 4.591 1.00 0.00 5DFR
ATOM 1129 HH22 ARG 71 15.254 13.007 4.071 1.00 0.00 5DFR
ATOM 1130 C ARG 71 16.724 7.033 6.480 1.00 48.30 5DFR
ATOM 1131 O ARG 71 16.049 6.491 7.354 1.00 46.70 5DFR
ATOM 1132 N VAL 72 16.749 6.575 5.207 1.00 40.80 5DFR
ATOM 1133 HN VAL 72 17.339 6.999 4.524 1.00 0.00 5DFR
ATOM 1134 CA VAL 72 15.963 5.448 4.748 1.00 37.70 5DFR
ATOM 1135 HA VAL 72 15.528 4.941 5.598 1.00 0.00 5DFR
ATOM 1136 CB VAL 72 14.829 5.869 3.818 1.00 34.80 5DFR
ATOM 1137 HB VAL 72 14.210 4.981 3.554 1.00 0.00 5DFR
ATOM 1138 CG1 VAL 72 13.930 6.875 4.562 1.00 31.70 5DFR
ATOM 1139 HG11 VAL 72 14.446 7.853 4.663 1.00 0.00 5DFR
ATOM 1140 HG12 VAL 72 13.681 6.506 5.578 1.00 0.00 5DFR
ATOM 1141 HG13 VAL 72 12.990 7.037 3.996 1.00 0.00 5DFR
ATOM 1142 CG2 VAL 72 15.368 6.499 2.520 1.00 32.40 5DFR
ATOM 1143 HG21 VAL 72 15.895 5.741 1.904 1.00 0.00 5DFR
ATOM 1144 HG22 VAL 72 16.067 7.333 2.739 1.00 0.00 5DFR
ATOM 1145 HG23 VAL 72 14.529 6.909 1.920 1.00 0.00 5DFR
ATOM 1146 C VAL 72 16.881 4.450 4.075 1.00 37.30 5DFR
ATOM 1147 O VAL 72 18.048 4.738 3.812 1.00 39.00 5DFR
ATOM 1148 N THR 73 16.368 3.229 3.792 1.00 35.60 5DFR
ATOM 1149 HN THR 73 15.422 3.003 4.027 1.00 0.00 5DFR
ATOM 1150 CA THR 73 17.131 2.170 3.152 1.00 36.40 5DFR
ATOM 1151 HA THR 73 18.189 2.371 3.247 1.00 0.00 5DFR
ATOM 1152 CB THR 73 16.835 0.790 3.731 1.00 38.10 5DFR
ATOM 1153 HB THR 73 15.760 0.540 3.589 1.00 0.00 5DFR
ATOM 1154 OG1 THR 73 17.107 0.788 5.126 1.00 39.90 5DFR
ATOM 1155 HG1 THR 73 16.801 -0.059 5.458 1.00 0.00 5DFR
ATOM 1156 CG2 THR 73 17.713 -0.295 3.078 1.00 37.50 5DFR
ATOM 1157 HG21 THR 73 18.789 -0.046 3.198 1.00 0.00 5DFR
ATOM 1158 HG22 THR 73 17.492 -0.394 1.996 1.00 0.00 5DFR
ATOM 1159 HG23 THR 73 17.528 -1.280 3.555 1.00 0.00 5DFR
ATOM 1160 C THR 73 16.759 2.179 1.694 1.00 36.80 5DFR
ATOM 1161 O THR 73 15.580 2.182 1.358 1.00 35.80 5DFR
ATOM 1162 N TRP 74 17.753 2.191 0.780 1.00 34.80 5DFR
ATOM 1163 HN TRP 74 18.712 2.181 1.049 1.00 0.00 5DFR
ATOM 1164 CA TRP 74 17.502 2.195 -0.645 1.00 32.60 5DFR
ATOM 1165 HA TRP 74 16.451 2.352 -0.844 1.00 0.00 5DFR
ATOM 1166 CB TRP 74 18.312 3.264 -1.405 1.00 29.50 5DFR
ATOM 1167 HB1 TRP 74 18.085 3.211 -2.492 1.00 0.00 5DFR
ATOM 1168 HB2 TRP 74 19.400 3.079 -1.262 1.00 0.00 5DFR
ATOM 1169 CG TRP 74 18.002 4.650 -0.898 1.00 31.30 5DFR
ATOM 1170 CD1 TRP 74 18.479 5.257 0.228 1.00 30.10 5DFR
ATOM 1171 HD1 TRP 74 19.173 4.812 0.927 1.00 0.00 5DFR
ATOM 1172 NE1 TRP 74 17.939 6.510 0.354 1.00 31.80 5DFR
ATOM 1173 HE1 TRP 74 18.141 7.127 1.095 1.00 0.00 5DFR
ATOM 1174 CE2 TRP 74 17.088 6.738 -0.701 1.00 31.10 5DFR
ATOM 1175 CD2 TRP 74 17.100 5.585 -1.516 1.00 31.60 5DFR
ATOM 1176 CE3 TRP 74 16.350 5.522 -2.686 1.00 32.40 5DFR
ATOM 1177 HE3 TRP 74 16.350 4.648 -3.318 1.00 0.00 5DFR
ATOM 1178 CZ3 TRP 74 15.604 6.653 -3.046 1.00 35.30 5DFR
ATOM 1179 HZ3 TRP 74 15.026 6.640 -3.959 1.00 0.00 5DFR
ATOM 1180 CZ2 TRP 74 16.330 7.849 -1.045 1.00 32.10 5DFR
ATOM 1181 HZ2 TRP 74 16.313 8.739 -0.437 1.00 0.00 5DFR
ATOM 1182 CH2 TRP 74 15.599 7.801 -2.240 1.00 32.90 5DFR
ATOM 1183 HH2 TRP 74 15.027 8.662 -2.551 1.00 0.00 5DFR
ATOM 1184 C TRP 74 17.891 0.849 -1.163 1.00 33.10 5DFR
ATOM 1185 O TRP 74 18.979 0.359 -0.867 1.00 37.80 5DFR
ATOM 1186 N VAL 75 16.988 0.212 -1.930 1.00 37.10 5DFR
ATOM 1187 HN VAL 75 16.101 0.626 -2.150 1.00 0.00 5DFR
ATOM 1188 CA VAL 75 17.212 -1.107 -2.464 1.00 35.20 5DFR
ATOM 1189 HA VAL 75 18.257 -1.371 -2.362 1.00 0.00 5DFR
ATOM 1190 CB VAL 75 16.379 -2.188 -1.791 1.00 35.70 5DFR
ATOM 1191 HB VAL 75 16.542 -3.163 -2.305 1.00 0.00 5DFR
ATOM 1192 CG1 VAL 75 16.859 -2.332 -0.333 1.00 34.00 5DFR
ATOM 1193 HG11 VAL 75 16.609 -1.420 0.247 1.00 0.00 5DFR
ATOM 1194 HG12 VAL 75 17.959 -2.482 -0.297 1.00 0.00 5DFR
ATOM 1195 HG13 VAL 75 16.368 -3.199 0.154 1.00 0.00 5DFR
ATOM 1196 CG2 VAL 75 14.881 -1.843 -1.843 1.00 34.20 5DFR
ATOM 1197 HG21 VAL 75 14.519 -1.798 -2.886 1.00 0.00 5DFR
ATOM 1198 HG22 VAL 75 14.680 -0.870 -1.351 1.00 0.00 5DFR
ATOM 1199 HG23 VAL 75 14.296 -2.608 -1.303 1.00 0.00 5DFR
ATOM 1200 C VAL 75 16.925 -1.048 -3.933 1.00 38.00 5DFR
ATOM 1201 O VAL 75 16.094 -0.268 -4.397 1.00 37.00 5DFR
ATOM 1202 N LYS 76 17.656 -1.873 -4.707 1.00 40.20 5DFR
ATOM 1203 HN LYS 76 18.345 -2.486 -4.313 1.00 0.00 5DFR
ATOM 1204 CA LYS 76 17.610 -1.849 -6.146 1.00 39.80 5DFR
ATOM 1205 HA LYS 76 17.155 -0.932 -6.482 1.00 0.00 5DFR
ATOM 1206 CB LYS 76 19.041 -1.887 -6.723 1.00 41.40 5DFR
ATOM 1207 HB1 LYS 76 19.019 -2.078 -7.818 1.00 0.00 5DFR
ATOM 1208 HB2 LYS 76 19.610 -2.708 -6.234 1.00 0.00 5DFR
ATOM 1209 CG LYS 76 19.746 -0.540 -6.476 1.00 50.25 5DFR
ATOM 1210 HG1 LYS 76 19.562 -0.218 -5.426 1.00 0.00 5DFR
ATOM 1211 HG2 LYS 76 19.283 0.223 -7.143 1.00 0.00 5DFR
ATOM 1212 CD LYS 76 21.264 -0.561 -6.691 1.00 54.04 5DFR
ATOM 1213 HD1 LYS 76 21.472 -0.959 -7.710 1.00 0.00 5DFR
ATOM 1214 HD2 LYS 76 21.715 -1.256 -5.948 1.00 0.00 5DFR
ATOM 1215 CE LYS 76 21.877 0.838 -6.552 1.00 57.06 5DFR
ATOM 1216 HE1 LYS 76 21.658 1.258 -5.547 1.00 0.00 5DFR
ATOM 1217 HE2 LYS 76 21.468 1.519 -7.329 1.00 0.00 5DFR
ATOM 1218 NZ LYS 76 23.348 0.787 -6.713 1.00 57.39 5DFR
ATOM 1219 HZ1 LYS 76 23.579 0.398 -7.650 1.00 0.00 5DFR
ATOM 1220 HZ2 LYS 76 23.753 0.174 -5.977 1.00 0.00 5DFR
ATOM 1221 HZ3 LYS 76 23.747 1.743 -6.627 1.00 0.00 5DFR
ATOM 1222 C LYS 76 16.743 -2.962 -6.672 1.00 39.30 5DFR
ATOM 1223 O LYS 76 16.328 -2.920 -7.829 1.00 41.10 5DFR
ATOM 1224 N SER 77 16.415 -3.973 -5.832 1.00 38.60 5DFR
ATOM 1225 HN SER 77 16.751 -3.997 -4.894 1.00 0.00 5DFR
ATOM 1226 CA SER 77 15.559 -5.062 -6.253 1.00 38.50 5DFR
ATOM 1227 HA SER 77 14.968 -4.736 -7.098 1.00 0.00 5DFR
ATOM 1228 CB SER 77 16.358 -6.318 -6.697 1.00 39.20 5DFR
ATOM 1229 HB1 SER 77 17.075 -6.026 -7.495 1.00 0.00 5DFR
ATOM 1230 HB2 SER 77 15.676 -7.085 -7.123 1.00 0.00 5DFR
ATOM 1231 OG SER 77 17.085 -6.907 -5.622 1.00 46.30 5DFR
ATOM 1232 HG1 SER 77 17.846 -6.334 -5.464 1.00 0.00 5DFR
ATOM 1233 C SER 77 14.567 -5.449 -5.182 1.00 37.10 5DFR
ATOM 1234 O SER 77 14.637 -5.021 -4.031 1.00 37.40 5DFR
ATOM 1235 N VAL 78 13.613 -6.316 -5.588 1.00 37.60 5DFR
ATOM 1236 HN VAL 78 13.599 -6.611 -6.540 1.00 0.00 5DFR
ATOM 1237 CA VAL 78 12.557 -6.905 -4.795 1.00 38.50 5DFR
ATOM 1238 HA VAL 78 12.006 -6.109 -4.314 1.00 0.00 5DFR
ATOM 1239 CB VAL 78 11.625 -7.698 -5.713 1.00 38.20 5DFR
ATOM 1240 HB VAL 78 12.236 -8.341 -6.388 1.00 0.00 5DFR
ATOM 1241 CG1 VAL 78 10.653 -8.619 -4.944 1.00 41.00 5DFR
ATOM 1242 HG11 VAL 78 10.075 -8.032 -4.203 1.00 0.00 5DFR
ATOM 1243 HG12 VAL 78 11.196 -9.431 -4.415 1.00 0.00 5DFR
ATOM 1244 HG13 VAL 78 9.936 -9.086 -5.652 1.00 0.00 5DFR
ATOM 1245 CG2 VAL 78 10.841 -6.686 -6.577 1.00 43.20 5DFR
ATOM 1246 HG21 VAL 78 11.521 -6.053 -7.183 1.00 0.00 5DFR
ATOM 1247 HG22 VAL 78 10.221 -6.028 -5.932 1.00 0.00 5DFR
ATOM 1248 HG23 VAL 78 10.165 -7.229 -7.272 1.00 0.00 5DFR
ATOM 1249 C VAL 78 13.134 -7.783 -3.707 1.00 44.20 5DFR
ATOM 1250 O VAL 78 12.725 -7.702 -2.552 1.00 41.20 5DFR
ATOM 1251 N ASP 79 14.127 -8.633 -4.039 1.00 43.20 5DFR
ATOM 1252 HN ASP 79 14.465 -8.704 -4.975 1.00 0.00 5DFR
ATOM 1253 CA ASP 79 14.700 -9.578 -3.103 1.00 45.80 5DFR
ATOM 1254 HA ASP 79 13.890 -10.029 -2.545 1.00 0.00 5DFR
ATOM 1255 CB ASP 79 15.460 -10.696 -3.851 1.00 52.30 5DFR
ATOM 1256 HB1 ASP 79 15.812 -11.474 -3.143 1.00 0.00 5DFR
ATOM 1257 HB2 ASP 79 16.332 -10.276 -4.396 1.00 0.00 5DFR
ATOM 1258 CG ASP 79 14.502 -11.334 -4.856 1.00 56.80 5DFR
ATOM 1259 OD1 ASP 79 13.462 -11.900 -4.422 1.00 61.40 5DFR
ATOM 1260 OD2 ASP 79 14.780 -11.224 -6.079 1.00 63.40 5DFR
ATOM 1261 C ASP 79 15.601 -8.879 -2.102 1.00 39.10 5DFR
ATOM 1262 O ASP 79 15.691 -9.280 -0.944 1.00 41.60 5DFR
ATOM 1263 N GLU 80 16.241 -7.764 -2.524 1.00 35.80 5DFR
ATOM 1264 HN GLU 80 16.167 -7.483 -3.480 1.00 0.00 5DFR
ATOM 1265 CA GLU 80 17.043 -6.889 -1.693 1.00 36.50 5DFR
ATOM 1266 HA GLU 80 17.749 -7.498 -1.145 1.00 0.00 5DFR
ATOM 1267 CB GLU 80 17.805 -5.914 -2.615 1.00 40.40 5DFR
ATOM 1268 HB1 GLU 80 17.074 -5.248 -3.125 1.00 0.00 5DFR
ATOM 1269 HB2 GLU 80 18.282 -6.546 -3.400 1.00 0.00 5DFR
ATOM 1270 CG GLU 80 18.932 -5.066 -1.993 1.00 49.80 5DFR
ATOM 1271 HG1 GLU 80 19.713 -5.719 -1.552 1.00 0.00 5DFR
ATOM 1272 HG2 GLU 80 18.527 -4.409 -1.199 1.00 0.00 5DFR
ATOM 1273 CD GLU 80 19.571 -4.201 -3.085 1.00 51.70 5DFR
ATOM 1274 OE1 GLU 80 20.177 -3.155 -2.740 1.00 54.80 5DFR
ATOM 1275 OE2 GLU 80 19.427 -4.554 -4.288 1.00 57.80 5DFR
ATOM 1276 C GLU 80 16.175 -6.142 -0.699 1.00 41.00 5DFR
ATOM 1277 O GLU 80 16.561 -5.941 0.450 1.00 43.40 5DFR
ATOM 1278 N ALA 81 14.939 -5.764 -1.109 1.00 38.70 5DFR
ATOM 1279 HN ALA 81 14.657 -5.905 -2.057 1.00 0.00 5DFR
ATOM 1280 CA ALA 81 13.946 -5.148 -0.254 1.00 37.10 5DFR
ATOM 1281 HA ALA 81 14.388 -4.263 0.180 1.00 0.00 5DFR
ATOM 1282 CB ALA 81 12.690 -4.756 -1.052 1.00 32.90 5DFR
ATOM 1283 HB1 ALA 81 12.141 -5.658 -1.387 1.00 0.00 5DFR
ATOM 1284 HB2 ALA 81 12.972 -4.174 -1.955 1.00 0.00 5DFR
ATOM 1285 HB3 ALA 81 12.014 -4.130 -0.432 1.00 0.00 5DFR
ATOM 1286 C ALA 81 13.524 -6.057 0.874 1.00 34.70 5DFR
ATOM 1287 O ALA 81 13.503 -5.648 2.032 1.00 39.70 5DFR
ATOM 1288 N ILE 82 13.220 -7.335 0.547 1.00 36.80 5DFR
ATOM 1289 HN ILE 82 13.248 -7.616 -0.412 1.00 0.00 5DFR
ATOM 1290 CA ILE 82 12.829 -8.374 1.483 1.00 38.50 5DFR
ATOM 1291 HA ILE 82 11.994 -8.001 2.060 1.00 0.00 5DFR
ATOM 1292 CB ILE 82 12.392 -9.635 0.736 1.00 41.20 5DFR
ATOM 1293 HB ILE 82 13.205 -9.938 0.037 1.00 0.00 5DFR
ATOM 1294 CG2 ILE 82 12.130 -10.804 1.716 1.00 34.10 5DFR
ATOM 1295 HG21 ILE 82 11.365 -10.512 2.466 1.00 0.00 5DFR
ATOM 1296 HG22 ILE 82 13.056 -11.103 2.248 1.00 0.00 5DFR
ATOM 1297 HG23 ILE 82 11.762 -11.696 1.168 1.00 0.00 5DFR
ATOM 1298 CG1 ILE 82 11.128 -9.319 -0.105 1.00 44.20 5DFR
ATOM 1299 HG11 ILE 82 11.277 -8.374 -0.669 1.00 0.00 5DFR
ATOM 1300 HG12 ILE 82 10.274 -9.153 0.586 1.00 0.00 5DFR
ATOM 1301 CD ILE 82 10.765 -10.408 -1.121 1.00 47.20 5DFR
ATOM 1302 HD1 ILE 82 10.520 -11.364 -0.614 1.00 0.00 5DFR
ATOM 1303 HD2 ILE 82 11.614 -10.583 -1.817 1.00 0.00 5DFR
ATOM 1304 HD3 ILE 82 9.883 -10.093 -1.718 1.00 0.00 5DFR
ATOM 1305 C ILE 82 13.957 -8.662 2.455 1.00 42.50 5DFR
ATOM 1306 O ILE 82 13.737 -8.751 3.662 1.00 42.70 5DFR
ATOM 1307 N ALA 83 15.208 -8.763 1.947 1.00 42.30 5DFR
ATOM 1308 HN ALA 83 15.356 -8.706 0.959 1.00 0.00 5DFR
ATOM 1309 CA ALA 83 16.407 -8.994 2.728 1.00 42.20 5DFR
ATOM 1310 HA ALA 83 16.270 -9.916 3.275 1.00 0.00 5DFR
ATOM 1311 CB ALA 83 17.630 -9.126 1.801 1.00 40.10 5DFR
ATOM 1312 HB1 ALA 83 17.799 -8.188 1.230 1.00 0.00 5DFR
ATOM 1313 HB2 ALA 83 17.464 -9.948 1.072 1.00 0.00 5DFR
ATOM 1314 HB3 ALA 83 18.547 -9.359 2.383 1.00 0.00 5DFR
ATOM 1315 C ALA 83 16.690 -7.892 3.732 1.00 39.30 5DFR
ATOM 1316 O ALA 83 17.156 -8.155 4.840 1.00 43.60 5DFR
ATOM 1317 N ALA 84 16.385 -6.628 3.364 1.00 41.30 5DFR
ATOM 1318 HN ALA 84 16.031 -6.442 2.447 1.00 0.00 5DFR
ATOM 1319 CA ALA 84 16.584 -5.458 4.190 1.00 35.50 5DFR
ATOM 1320 HA ALA 84 17.574 -5.515 4.620 1.00 0.00 5DFR
ATOM 1321 CB ALA 84 16.482 -4.185 3.328 1.00 36.50 5DFR
ATOM 1322 HB1 ALA 84 15.487 -4.119 2.839 1.00 0.00 5DFR
ATOM 1323 HB2 ALA 84 17.255 -4.207 2.530 1.00 0.00 5DFR
ATOM 1324 HB3 ALA 84 16.641 -3.275 3.944 1.00 0.00 5DFR
ATOM 1325 C ALA 84 15.587 -5.351 5.332 1.00 35.50 5DFR
ATOM 1326 O ALA 84 15.807 -4.589 6.272 1.00 43.20 5DFR
ATOM 1327 N CYS 85 14.470 -6.120 5.284 1.00 33.90 5DFR
ATOM 1328 HN CYS 85 14.307 -6.724 4.505 1.00 0.00 5DFR
ATOM 1329 CA CYS 85 13.430 -6.107 6.296 1.00 33.30 5DFR
ATOM 1330 HA CYS 85 13.293 -5.088 6.634 1.00 0.00 5DFR
ATOM 1331 CB CYS 85 12.076 -6.641 5.765 1.00 36.10 5DFR
ATOM 1332 HB1 CYS 85 11.354 -6.715 6.608 1.00 0.00 5DFR
ATOM 1333 HB2 CYS 85 12.220 -7.669 5.367 1.00 0.00 5DFR
ATOM 1334 SG CYS 85 11.354 -5.575 4.482 1.00 36.40 5DFR
ATOM 1335 HG1 CYS 85 10.269 -6.316 4.304 1.00 0.00 5DFR
ATOM 1336 C CYS 85 13.786 -6.942 7.508 1.00 37.50 5DFR
ATOM 1337 O CYS 85 13.384 -6.609 8.622 1.00 37.60 5DFR
ATOM 1338 N GLY 86 14.536 -8.054 7.324 1.00 37.70 5DFR
ATOM 1339 HN GLY 86 14.834 -8.321 6.409 1.00 0.00 5DFR
ATOM 1340 CA GLY 86 14.992 -8.890 8.421 1.00 42.90 5DFR
ATOM 1341 HA1 GLY 86 15.153 -8.274 9.295 1.00 0.00 5DFR
ATOM 1342 HA2 GLY 86 15.893 -9.382 8.082 1.00 0.00 5DFR
ATOM 1343 C GLY 86 13.992 -9.963 8.759 1.00 47.70 5DFR
ATOM 1344 O GLY 86 13.295 -10.473 7.885 1.00 46.70 5DFR
ATOM 1345 N ASP 87 13.914 -10.335 10.060 1.00 49.90 5DFR
ATOM 1346 HN ASP 87 14.504 -9.924 10.749 1.00 0.00 5DFR
ATOM 1347 CA ASP 87 13.006 -11.349 10.555 1.00 51.70 5DFR
ATOM 1348 HA ASP 87 12.539 -11.869 9.727 1.00 0.00 5DFR
ATOM 1349 CB ASP 87 13.689 -12.381 11.497 1.00 60.50 5DFR
ATOM 1350 HB1 ASP 87 12.947 -12.801 12.214 1.00 0.00 5DFR
ATOM 1351 HB2 ASP 87 14.501 -11.904 12.080 1.00 0.00 5DFR
ATOM 1352 CG ASP 87 14.241 -13.581 10.727 1.00 64.70 5DFR
ATOM 1353 OD1 ASP 87 14.429 -13.488 9.487 1.00 68.30 5DFR
ATOM 1354 OD2 ASP 87 14.457 -14.629 11.394 1.00 68.30 5DFR
ATOM 1355 C ASP 87 11.896 -10.659 11.306 1.00 49.50 5DFR
ATOM 1356 O ASP 87 11.925 -10.523 12.529 1.00 50.50 5DFR
ATOM 1357 N VAL 88 10.870 -10.216 10.554 1.00 43.20 5DFR
ATOM 1358 HN VAL 88 10.879 -10.335 9.564 1.00 0.00 5DFR
ATOM 1359 CA VAL 88 9.667 -9.626 11.089 1.00 33.10 5DFR
ATOM 1360 HA VAL 88 9.695 -9.669 12.168 1.00 0.00 5DFR
ATOM 1361 CB VAL 88 9.452 -8.185 10.637 1.00 31.30 5DFR
ATOM 1362 HB VAL 88 8.434 -7.843 10.934 1.00 0.00 5DFR
ATOM 1363 CG1 VAL 88 10.470 -7.285 11.367 1.00 33.60 5DFR
ATOM 1364 HG11 VAL 88 11.508 -7.561 11.084 1.00 0.00 5DFR
ATOM 1365 HG12 VAL 88 10.362 -7.388 12.467 1.00 0.00 5DFR
ATOM 1366 HG13 VAL 88 10.305 -6.222 11.093 1.00 0.00 5DFR
ATOM 1367 CG2 VAL 88 9.573 -8.068 9.103 1.00 31.80 5DFR
ATOM 1368 HG21 VAL 88 8.899 -8.777 8.580 1.00 0.00 5DFR
ATOM 1369 HG22 VAL 88 10.616 -8.249 8.768 1.00 0.00 5DFR
ATOM 1370 HG23 VAL 88 9.277 -7.049 8.791 1.00 0.00 5DFR
ATOM 1371 C VAL 88 8.526 -10.478 10.590 1.00 32.00 5DFR
ATOM 1372 O VAL 88 8.684 -11.154 9.571 1.00 32.60 5DFR
ATOM 1373 N PRO 89 7.361 -10.505 11.231 1.00 29.40 5DFR
ATOM 1374 CD PRO 89 7.126 -9.976 12.577 1.00 31.50 5DFR
ATOM 1375 HD1 PRO 89 7.382 -8.897 12.641 1.00 0.00 5DFR
ATOM 1376 HD2 PRO 89 7.734 -10.561 13.301 1.00 0.00 5DFR
ATOM 1377 CA PRO 89 6.268 -11.338 10.770 1.00 34.70 5DFR
ATOM 1378 HA PRO 89 6.649 -12.306 10.473 1.00 0.00 5DFR
ATOM 1379 CB PRO 89 5.327 -11.445 11.983 1.00 32.00 5DFR
ATOM 1380 HB1 PRO 89 5.604 -12.350 12.568 1.00 0.00 5DFR
ATOM 1381 HB2 PRO 89 4.256 -11.514 11.705 1.00 0.00 5DFR
ATOM 1382 CG PRO 89 5.635 -10.204 12.829 1.00 33.30 5DFR
ATOM 1383 HG1 PRO 89 5.057 -9.338 12.438 1.00 0.00 5DFR
ATOM 1384 HG2 PRO 89 5.400 -10.351 13.902 1.00 0.00 5DFR
ATOM 1385 C PRO 89 5.578 -10.726 9.572 1.00 31.20 5DFR
ATOM 1386 O PRO 89 5.023 -11.495 8.790 1.00 37.60 5DFR
ATOM 1387 N GLU 90 5.583 -9.381 9.393 1.00 30.60 5DFR
ATOM 1388 HN GLU 90 6.060 -8.766 10.016 1.00 0.00 5DFR
ATOM 1389 CA GLU 90 4.810 -8.767 8.335 1.00 25.90 5DFR
ATOM 1390 HA GLU 90 4.684 -9.485 7.539 1.00 0.00 5DFR
ATOM 1391 CB GLU 90 3.399 -8.348 8.805 1.00 28.50 5DFR
ATOM 1392 HB1 GLU 90 3.471 -7.500 9.519 1.00 0.00 5DFR
ATOM 1393 HB2 GLU 90 2.957 -9.210 9.356 1.00 0.00 5DFR
ATOM 1394 CG GLU 90 2.455 -7.994 7.638 1.00 23.50 5DFR
ATOM 1395 HG1 GLU 90 2.437 -8.843 6.921 1.00 0.00 5DFR
ATOM 1396 HG2 GLU 90 2.817 -7.094 7.100 1.00 0.00 5DFR
ATOM 1397 CD GLU 90 1.028 -7.735 8.111 1.00 25.90 5DFR
ATOM 1398 OE1 GLU 90 0.824 -7.411 9.309 1.00 26.40 5DFR
ATOM 1399 OE2 GLU 90 0.103 -7.843 7.261 1.00 26.80 5DFR
ATOM 1400 C GLU 90 5.521 -7.572 7.745 1.00 28.70 5DFR
ATOM 1401 O GLU 90 5.986 -6.686 8.459 1.00 25.60 5DFR
ATOM 1402 N ILE 91 5.609 -7.550 6.396 1.00 26.80 5DFR
ATOM 1403 HN ILE 91 5.239 -8.316 5.867 1.00 0.00 5DFR
ATOM 1404 CA ILE 91 6.218 -6.516 5.592 1.00 27.20 5DFR
ATOM 1405 HA ILE 91 6.701 -5.782 6.223 1.00 0.00 5DFR
ATOM 1406 CB ILE 91 7.206 -7.112 4.592 1.00 26.70 5DFR
ATOM 1407 HB ILE 91 6.675 -7.877 3.980 1.00 0.00 5DFR
ATOM 1408 CG2 ILE 91 7.740 -6.020 3.640 1.00 27.10 5DFR
ATOM 1409 HG21 ILE 91 8.230 -5.207 4.216 1.00 0.00 5DFR
ATOM 1410 HG22 ILE 91 6.931 -5.579 3.021 1.00 0.00 5DFR
ATOM 1411 HG23 ILE 91 8.483 -6.458 2.944 1.00 0.00 5DFR
ATOM 1412 CG1 ILE 91 8.354 -7.842 5.336 1.00 30.40 5DFR
ATOM 1413 HG11 ILE 91 7.928 -8.511 6.115 1.00 0.00 5DFR
ATOM 1414 HG12 ILE 91 8.982 -7.087 5.857 1.00 0.00 5DFR
ATOM 1415 CD ILE 91 9.230 -8.709 4.423 1.00 32.90 5DFR
ATOM 1416 HD1 ILE 91 9.728 -8.098 3.642 1.00 0.00 5DFR
ATOM 1417 HD2 ILE 91 8.616 -9.488 3.924 1.00 0.00 5DFR
ATOM 1418 HD3 ILE 91 10.019 -9.216 5.020 1.00 0.00 5DFR
ATOM 1419 C ILE 91 5.090 -5.866 4.834 1.00 25.50 5DFR
ATOM 1420 O ILE 91 4.319 -6.550 4.165 1.00 29.40 5DFR
ATOM 1421 N MET 92 4.964 -4.523 4.915 1.00 24.60 5DFR
ATOM 1422 HN MET 92 5.601 -3.959 5.444 1.00 0.00 5DFR
ATOM 1423 CA MET 92 3.903 -3.806 4.250 1.00 22.60 5DFR
ATOM 1424 HA MET 92 3.105 -4.485 3.981 1.00 0.00 5DFR
ATOM 1425 CB MET 92 3.318 -2.689 5.141 1.00 23.40 5DFR
ATOM 1426 HB1 MET 92 2.500 -2.163 4.603 1.00 0.00 5DFR
ATOM 1427 HB2 MET 92 4.119 -1.947 5.354 1.00 0.00 5DFR
ATOM 1428 CG MET 92 2.797 -3.205 6.497 1.00 20.90 5DFR
ATOM 1429 HG1 MET 92 2.437 -2.334 7.082 1.00 0.00 5DFR
ATOM 1430 HG2 MET 92 3.660 -3.625 7.059 1.00 0.00 5DFR
ATOM 1431 SD MET 92 1.478 -4.458 6.412 1.00 24.90 5DFR
ATOM 1432 CE MET 92 0.177 -3.409 5.706 1.00 25.20 5DFR
ATOM 1433 HE1 MET 92 0.426 -3.101 4.668 1.00 0.00 5DFR
ATOM 1434 HE2 MET 92 0.028 -2.491 6.315 1.00 0.00 5DFR
ATOM 1435 HE3 MET 92 -0.792 -3.951 5.671 1.00 0.00 5DFR
ATOM 1436 C MET 92 4.445 -3.181 2.994 1.00 20.10 5DFR
ATOM 1437 O MET 92 5.506 -2.569 2.996 1.00 22.20 5DFR
ATOM 1438 N VAL 93 3.718 -3.331 1.873 1.00 22.30 5DFR
ATOM 1439 HN VAL 93 2.911 -3.923 1.864 1.00 0.00 5DFR
ATOM 1440 CA VAL 93 4.059 -2.726 0.610 1.00 21.00 5DFR
ATOM 1441 HA VAL 93 5.037 -2.268 0.662 1.00 0.00 5DFR
ATOM 1442 CB VAL 93 4.062 -3.741 -0.521 1.00 22.50 5DFR
ATOM 1443 HB VAL 93 3.059 -4.217 -0.604 1.00 0.00 5DFR
ATOM 1444 CG1 VAL 93 4.406 -3.053 -1.851 1.00 19.70 5DFR
ATOM 1445 HG11 VAL 93 5.390 -2.545 -1.768 1.00 0.00 5DFR
ATOM 1446 HG12 VAL 93 3.635 -2.304 -2.130 1.00 0.00 5DFR
ATOM 1447 HG13 VAL 93 4.466 -3.805 -2.666 1.00 0.00 5DFR
ATOM 1448 CG2 VAL 93 5.095 -4.840 -0.188 1.00 22.10 5DFR
ATOM 1449 HG21 VAL 93 4.822 -5.382 0.741 1.00 0.00 5DFR
ATOM 1450 HG22 VAL 93 6.105 -4.399 -0.060 1.00 0.00 5DFR
ATOM 1451 HG23 VAL 93 5.139 -5.582 -1.012 1.00 0.00 5DFR
ATOM 1452 C VAL 93 3.029 -1.643 0.411 1.00 18.80 5DFR
ATOM 1453 O VAL 93 1.836 -1.921 0.293 1.00 20.00 5DFR
ATOM 1454 N ILE 94 3.480 -0.365 0.441 1.00 20.70 5DFR
ATOM 1455 HN ILE 94 4.461 -0.171 0.502 1.00 0.00 5DFR
ATOM 1456 CA ILE 94 2.599 0.781 0.555 1.00 17.90 5DFR
ATOM 1457 HA ILE 94 1.614 0.428 0.830 1.00 0.00 5DFR
ATOM 1458 CB ILE 94 3.001 1.773 1.639 1.00 18.80 5DFR
ATOM 1459 HB ILE 94 2.178 2.521 1.738 1.00 0.00 5DFR
ATOM 1460 CG2 ILE 94 3.100 1.006 2.977 1.00 19.10 5DFR
ATOM 1461 HG21 ILE 94 3.956 0.299 2.967 1.00 0.00 5DFR
ATOM 1462 HG22 ILE 94 2.170 0.432 3.164 1.00 0.00 5DFR
ATOM 1463 HG23 ILE 94 3.244 1.714 3.820 1.00 0.00 5DFR
ATOM 1464 CG1 ILE 94 4.292 2.560 1.323 1.00 18.60 5DFR
ATOM 1465 HG11 ILE 94 4.259 2.949 0.282 1.00 0.00 5DFR
ATOM 1466 HG12 ILE 94 5.165 1.876 1.402 1.00 0.00 5DFR
ATOM 1467 CD ILE 94 4.493 3.764 2.248 1.00 18.00 5DFR
ATOM 1468 HD1 ILE 94 4.665 3.434 3.294 1.00 0.00 5DFR
ATOM 1469 HD2 ILE 94 3.596 4.421 2.226 1.00 0.00 5DFR
ATOM 1470 HD3 ILE 94 5.366 4.365 1.920 1.00 0.00 5DFR
ATOM 1471 C ILE 94 2.428 1.497 -0.757 1.00 17.70 5DFR
ATOM 1472 O ILE 94 1.553 2.353 -0.871 1.00 17.70 5DFR
ATOM 1473 N GLY 95 3.227 1.150 -1.793 1.00 21.90 5DFR
ATOM 1474 HN GLY 95 4.004 0.539 -1.666 1.00 0.00 5DFR
ATOM 1475 CA GLY 95 2.784 1.387 -3.148 1.00 21.00 5DFR
ATOM 1476 HA1 GLY 95 1.858 1.946 -3.150 1.00 0.00 5DFR
ATOM 1477 HA2 GLY 95 2.655 0.403 -3.574 1.00 0.00 5DFR
ATOM 1478 C GLY 95 3.697 2.118 -4.062 1.00 23.60 5DFR
ATOM 1479 O GLY 95 4.768 2.618 -3.713 1.00 23.10 5DFR
ATOM 1480 N GLY 96 3.203 2.171 -5.313 1.00 19.20 5DFR
ATOM 1481 HN GLY 96 2.280 1.834 -5.477 1.00 0.00 5DFR
ATOM 1482 CA GLY 96 3.872 2.726 -6.455 1.00 21.90 5DFR
ATOM 1483 HA1 GLY 96 4.858 2.290 -6.529 1.00 0.00 5DFR
ATOM 1484 HA2 GLY 96 3.869 3.802 -6.357 1.00 0.00 5DFR
ATOM 1485 C GLY 96 3.094 2.360 -7.687 1.00 21.90 5DFR
ATOM 1486 O GLY 96 3.180 3.042 -8.703 1.00 22.00 5DFR
ATOM 1487 N GLY 97 2.331 1.238 -7.657 1.00 25.80 5DFR
ATOM 1488 HN GLY 97 2.249 0.683 -6.835 1.00 0.00 5DFR
ATOM 1489 CA GLY 97 1.684 0.713 -8.844 1.00 23.90 5DFR
ATOM 1490 HA1 GLY 97 1.558 1.482 -9.592 1.00 0.00 5DFR
ATOM 1491 HA2 GLY 97 0.762 0.236 -8.549 1.00 0.00 5DFR
ATOM 1492 C GLY 97 2.604 -0.327 -9.367 1.00 27.00 5DFR
ATOM 1493 O GLY 97 2.333 -1.512 -9.228 1.00 23.90 5DFR
ATOM 1494 N ARG 98 3.765 0.126 -9.896 1.00 25.90 5DFR
ATOM 1495 HN ARG 98 3.888 1.110 -10.003 1.00 0.00 5DFR
ATOM 1496 CA ARG 98 4.916 -0.670 -10.264 1.00 29.60 5DFR
ATOM 1497 HA ARG 98 4.613 -1.335 -11.062 1.00 0.00 5DFR
ATOM 1498 CB ARG 98 6.083 0.239 -10.736 1.00 31.70 5DFR
ATOM 1499 HB1 ARG 98 7.045 -0.013 -10.240 1.00 0.00 5DFR
ATOM 1500 HB2 ARG 98 5.839 1.288 -10.452 1.00 0.00 5DFR
ATOM 1501 CG ARG 98 6.291 0.183 -12.260 1.00 47.20 5DFR
ATOM 1502 HG1 ARG 98 6.583 1.188 -12.636 1.00 0.00 5DFR
ATOM 1503 HG2 ARG 98 5.315 -0.064 -12.735 1.00 0.00 5DFR
ATOM 1504 CD ARG 98 7.332 -0.859 -12.699 1.00 53.50 5DFR
ATOM 1505 HD1 ARG 98 7.194 -1.101 -13.776 1.00 0.00 5DFR
ATOM 1506 HD2 ARG 98 7.247 -1.785 -12.090 1.00 0.00 5DFR
ATOM 1507 NE ARG 98 8.694 -0.245 -12.528 1.00 61.50 5DFR
ATOM 1508 HE ARG 98 8.743 0.740 -12.385 1.00 0.00 5DFR
ATOM 1509 CZ ARG 98 9.847 -0.895 -12.836 1.00 64.20 5DFR
ATOM 1510 NH1 ARG 98 9.873 -2.235 -13.010 1.00 61.10 5DFR
ATOM 1511 HH11 ARG 98 10.728 -2.695 -13.234 1.00 0.00 5DFR
ATOM 1512 HH12 ARG 98 9.033 -2.759 -12.893 1.00 0.00 5DFR
ATOM 1513 NH2 ARG 98 10.991 -0.185 -12.979 1.00 66.10 5DFR
ATOM 1514 HH21 ARG 98 10.978 0.805 -12.868 1.00 0.00 5DFR
ATOM 1515 HH22 ARG 98 11.837 -0.655 -13.217 1.00 0.00 5DFR
ATOM 1516 C ARG 98 5.375 -1.533 -9.117 1.00 25.10 5DFR
ATOM 1517 O ARG 98 5.572 -2.725 -9.293 1.00 21.70 5DFR
ATOM 1518 N VAL 99 5.509 -0.955 -7.904 1.00 24.60 5DFR
ATOM 1519 HN VAL 99 5.343 0.020 -7.801 1.00 0.00 5DFR
ATOM 1520 CA VAL 99 5.893 -1.653 -6.692 1.00 22.10 5DFR
ATOM 1521 HA VAL 99 6.809 -2.189 -6.900 1.00 0.00 5DFR
ATOM 1522 CB VAL 99 6.175 -0.642 -5.585 1.00 24.20 5DFR
ATOM 1523 HB VAL 99 5.443 0.194 -5.658 1.00 0.00 5DFR
ATOM 1524 CG1 VAL 99 6.068 -1.220 -4.163 1.00 22.90 5DFR
ATOM 1525 HG11 VAL 99 6.745 -2.090 -4.040 1.00 0.00 5DFR
ATOM 1526 HG12 VAL 99 5.025 -1.524 -3.945 1.00 0.00 5DFR
ATOM 1527 HG13 VAL 99 6.359 -0.448 -3.419 1.00 0.00 5DFR
ATOM 1528 CG2 VAL 99 7.592 -0.090 -5.832 1.00 26.90 5DFR
ATOM 1529 HG21 VAL 99 7.651 0.438 -6.806 1.00 0.00 5DFR
ATOM 1530 HG22 VAL 99 8.337 -0.914 -5.827 1.00 0.00 5DFR
ATOM 1531 HG23 VAL 99 7.866 0.620 -5.026 1.00 0.00 5DFR
ATOM 1532 C VAL 99 4.875 -2.711 -6.306 1.00 22.40 5DFR
ATOM 1533 O VAL 99 5.244 -3.858 -6.068 1.00 28.80 5DFR
ATOM 1534 N TYR 100 3.559 -2.379 -6.301 1.00 24.50 5DFR
ATOM 1535 HN TYR 100 3.267 -1.456 -6.529 1.00 0.00 5DFR
ATOM 1536 CA TYR 100 2.488 -3.327 -6.029 1.00 21.30 5DFR
ATOM 1537 HA TYR 100 2.638 -3.727 -5.036 1.00 0.00 5DFR
ATOM 1538 CB TYR 100 1.073 -2.701 -6.166 1.00 23.00 5DFR
ATOM 1539 HB1 TYR 100 0.297 -3.493 -6.074 1.00 0.00 5DFR
ATOM 1540 HB2 TYR 100 0.965 -2.228 -7.166 1.00 0.00 5DFR
ATOM 1541 CG TYR 100 0.734 -1.684 -5.110 1.00 19.10 5DFR
ATOM 1542 CD1 TYR 100 0.846 -1.980 -3.739 1.00 19.70 5DFR
ATOM 1543 HD1 TYR 100 1.278 -2.914 -3.427 1.00 0.00 5DFR
ATOM 1544 CE1 TYR 100 0.340 -1.101 -2.771 1.00 21.50 5DFR
ATOM 1545 HE1 TYR 100 0.405 -1.355 -1.725 1.00 0.00 5DFR
ATOM 1546 CZ TYR 100 -0.246 0.107 -3.170 1.00 21.40 5DFR
ATOM 1547 OH TYR 100 -0.761 1.028 -2.240 1.00 20.50 5DFR
ATOM 1548 HH TYR 100 -0.785 0.601 -1.371 1.00 0.00 5DFR
ATOM 1549 CD2 TYR 100 0.149 -0.465 -5.488 1.00 17.40 5DFR
ATOM 1550 HD2 TYR 100 0.015 -0.236 -6.533 1.00 0.00 5DFR
ATOM 1551 CE2 TYR 100 -0.318 0.433 -4.523 1.00 18.30 5DFR
ATOM 1552 HE2 TYR 100 -0.752 1.378 -4.807 1.00 0.00 5DFR
ATOM 1553 C TYR 100 2.512 -4.493 -6.997 1.00 26.00 5DFR
ATOM 1554 O TYR 100 2.329 -5.639 -6.601 1.00 22.80 5DFR
ATOM 1555 N GLU 101 2.768 -4.205 -8.289 1.00 29.30 5DFR
ATOM 1556 HN GLU 101 2.892 -3.249 -8.560 1.00 0.00 5DFR
ATOM 1557 CA GLU 101 2.840 -5.133 -9.395 1.00 30.40 5DFR
ATOM 1558 HA GLU 101 1.873 -5.605 -9.485 1.00 0.00 5DFR
ATOM 1559 CB GLU 101 3.140 -4.320 -10.674 1.00 33.20 5DFR
ATOM 1560 HB1 GLU 101 4.226 -4.111 -10.773 1.00 0.00 5DFR
ATOM 1561 HB2 GLU 101 2.636 -3.340 -10.529 1.00 0.00 5DFR
ATOM 1562 CG GLU 101 2.590 -4.852 -12.003 1.00 31.70 5DFR
ATOM 1563 HG1 GLU 101 1.536 -5.179 -11.882 1.00 0.00 5DFR
ATOM 1564 HG2 GLU 101 3.197 -5.695 -12.388 1.00 0.00 5DFR
ATOM 1565 CD GLU 101 2.636 -3.678 -12.984 1.00 35.10 5DFR
ATOM 1566 OE1 GLU 101 3.766 -3.228 -13.316 1.00 37.80 5DFR
ATOM 1567 OE2 GLU 101 1.542 -3.188 -13.367 1.00 37.30 5DFR
ATOM 1568 C GLU 101 3.881 -6.212 -9.190 1.00 29.10 5DFR
ATOM 1569 O GLU 101 3.588 -7.393 -9.361 1.00 31.70 5DFR
ATOM 1570 N GLN 102 5.121 -5.833 -8.784 1.00 33.30 5DFR
ATOM 1571 HN GLN 102 5.340 -4.869 -8.643 1.00 0.00 5DFR
ATOM 1572 CA GLN 102 6.210 -6.782 -8.606 1.00 34.80 5DFR
ATOM 1573 HA GLN 102 6.123 -7.514 -9.398 1.00 0.00 5DFR
ATOM 1574 CB GLN 102 7.641 -6.173 -8.715 1.00 34.90 5DFR
ATOM 1575 HB1 GLN 102 8.267 -6.881 -9.302 1.00 0.00 5DFR
ATOM 1576 HB2 GLN 102 8.110 -6.071 -7.710 1.00 0.00 5DFR
ATOM 1577 CG GLN 102 7.673 -4.778 -9.357 1.00 44.80 5DFR
ATOM 1578 HG1 GLN 102 7.264 -4.078 -8.598 1.00 0.00 5DFR
ATOM 1579 HG2 GLN 102 7.043 -4.756 -10.272 1.00 0.00 5DFR
ATOM 1580 CD GLN 102 9.078 -4.309 -9.741 1.00 45.10 5DFR
ATOM 1581 OE1 GLN 102 9.942 -5.094 -10.138 1.00 52.10 5DFR
ATOM 1582 NE2 GLN 102 9.293 -2.965 -9.652 1.00 53.50 5DFR
ATOM 1583 HE21 GLN 102 10.197 -2.607 -9.878 1.00 0.00 5DFR
ATOM 1584 HE22 GLN 102 8.561 -2.365 -9.334 1.00 0.00 5DFR
ATOM 1585 C GLN 102 6.118 -7.530 -7.294 1.00 33.40 5DFR
ATOM 1586 O GLN 102 6.667 -8.623 -7.173 1.00 36.10 5DFR
ATOM 1587 N PHE 103 5.437 -6.961 -6.270 1.00 30.10 5DFR
ATOM 1588 HN PHE 103 5.030 -6.053 -6.365 1.00 0.00 5DFR
ATOM 1589 CA PHE 103 5.321 -7.592 -4.969 1.00 27.50 5DFR
ATOM 1590 HA PHE 103 6.166 -8.255 -4.827 1.00 0.00 5DFR
ATOM 1591 CB PHE 103 5.274 -6.578 -3.804 1.00 27.00 5DFR
ATOM 1592 HB1 PHE 103 4.779 -7.002 -2.903 1.00 0.00 5DFR
ATOM 1593 HB2 PHE 103 4.732 -5.656 -4.106 1.00 0.00 5DFR
ATOM 1594 CG PHE 103 6.676 -6.239 -3.390 1.00 29.20 5DFR
ATOM 1595 CD1 PHE 103 7.437 -7.166 -2.654 1.00 28.10 5DFR
ATOM 1596 HD1 PHE 103 7.014 -8.128 -2.401 1.00 0.00 5DFR
ATOM 1597 CE1 PHE 103 8.735 -6.848 -2.237 1.00 28.30 5DFR
ATOM 1598 HE1 PHE 103 9.313 -7.564 -1.674 1.00 0.00 5DFR
ATOM 1599 CZ PHE 103 9.284 -5.604 -2.564 1.00 28.50 5DFR
ATOM 1600 HZ PHE 103 10.281 -5.352 -2.253 1.00 0.00 5DFR
ATOM 1601 CD2 PHE 103 7.236 -4.993 -3.693 1.00 26.70 5DFR
ATOM 1602 HD2 PHE 103 6.657 -4.261 -4.225 1.00 0.00 5DFR
ATOM 1603 CE2 PHE 103 8.529 -4.671 -3.280 1.00 28.80 5DFR
ATOM 1604 HE2 PHE 103 8.928 -3.693 -3.490 1.00 0.00 5DFR
ATOM 1605 C PHE 103 4.110 -8.475 -4.861 1.00 26.30 5DFR
ATOM 1606 O PHE 103 4.138 -9.421 -4.075 1.00 28.80 5DFR
ATOM 1607 N LEU 104 3.036 -8.215 -5.652 1.00 30.80 5DFR
ATOM 1608 HN LEU 104 3.030 -7.407 -6.244 1.00 0.00 5DFR
ATOM 1609 CA LEU 104 1.819 -9.012 -5.705 1.00 33.10 5DFR
ATOM 1610 HA LEU 104 1.318 -8.816 -4.768 1.00 0.00 5DFR
ATOM 1611 CB LEU 104 0.841 -8.583 -6.841 1.00 34.60 5DFR
ATOM 1612 HB1 LEU 104 1.324 -8.741 -7.826 1.00 0.00 5DFR
ATOM 1613 HB2 LEU 104 0.656 -7.491 -6.750 1.00 0.00 5DFR
ATOM 1614 CG LEU 104 -0.540 -9.292 -6.856 1.00 35.80 5DFR
ATOM 1615 HG LEU 104 -0.376 -10.388 -6.747 1.00 0.00 5DFR
ATOM 1616 CD1 LEU 104 -1.442 -8.828 -5.698 1.00 35.80 5DFR
ATOM 1617 HD11 LEU 104 -1.630 -7.735 -5.770 1.00 0.00 5DFR
ATOM 1618 HD12 LEU 104 -0.966 -9.042 -4.718 1.00 0.00 5DFR
ATOM 1619 HD13 LEU 104 -2.418 -9.357 -5.735 1.00 0.00 5DFR
ATOM 1620 CD2 LEU 104 -1.252 -9.090 -8.207 1.00 38.90 5DFR
ATOM 1621 HD21 LEU 104 -0.611 -9.442 -9.043 1.00 0.00 5DFR
ATOM 1622 HD22 LEU 104 -1.480 -8.016 -8.360 1.00 0.00 5DFR
ATOM 1623 HD23 LEU 104 -2.207 -9.657 -8.231 1.00 0.00 5DFR
ATOM 1624 C LEU 104 2.075 -10.513 -5.744 1.00 32.80 5DFR
ATOM 1625 O LEU 104 1.467 -11.173 -4.906 1.00 35.70 5DFR
ATOM 1626 N PRO 105 2.937 -11.135 -6.571 1.00 34.20 5DFR
ATOM 1627 CD PRO 105 3.630 -10.508 -7.700 1.00 35.10 5DFR
ATOM 1628 HD1 PRO 105 4.634 -10.185 -7.350 1.00 0.00 5DFR
ATOM 1629 HD2 PRO 105 3.087 -9.642 -8.126 1.00 0.00 5DFR
ATOM 1630 CA PRO 105 3.082 -12.589 -6.618 1.00 36.00 5DFR
ATOM 1631 HA PRO 105 2.099 -13.009 -6.759 1.00 0.00 5DFR
ATOM 1632 CB PRO 105 3.995 -12.840 -7.831 1.00 36.20 5DFR
ATOM 1633 HB1 PRO 105 3.750 -13.793 -8.341 1.00 0.00 5DFR
ATOM 1634 HB2 PRO 105 5.066 -12.851 -7.529 1.00 0.00 5DFR
ATOM 1635 CG PRO 105 3.764 -11.625 -8.726 1.00 37.00 5DFR
ATOM 1636 HG1 PRO 105 4.594 -11.453 -9.440 1.00 0.00 5DFR
ATOM 1637 HG2 PRO 105 2.808 -11.739 -9.283 1.00 0.00 5DFR
ATOM 1638 C PRO 105 3.695 -13.220 -5.382 1.00 35.40 5DFR
ATOM 1639 O PRO 105 3.646 -14.444 -5.281 1.00 35.90 5DFR
ATOM 1640 N LYS 106 4.276 -12.434 -4.447 1.00 37.20 5DFR
ATOM 1641 HN LYS 106 4.322 -11.442 -4.563 1.00 0.00 5DFR
ATOM 1642 CA LYS 106 4.845 -12.953 -3.218 1.00 39.30 5DFR
ATOM 1643 HA LYS 106 4.899 -14.033 -3.256 1.00 0.00 5DFR
ATOM 1644 CB LYS 106 6.266 -12.401 -2.957 1.00 39.80 5DFR
ATOM 1645 HB1 LYS 106 6.591 -12.705 -1.935 1.00 0.00 5DFR
ATOM 1646 HB2 LYS 106 6.252 -11.290 -2.996 1.00 0.00 5DFR
ATOM 1647 CG LYS 106 7.322 -12.939 -3.940 1.00 42.30 5DFR
ATOM 1648 HG1 LYS 106 7.112 -12.556 -4.962 1.00 0.00 5DFR
ATOM 1649 HG2 LYS 106 7.244 -14.050 -3.964 1.00 0.00 5DFR
ATOM 1650 CD LYS 106 8.749 -12.555 -3.509 1.00 41.30 5DFR
ATOM 1651 HD1 LYS 106 8.858 -12.876 -2.446 1.00 0.00 5DFR
ATOM 1652 HD2 LYS 106 8.867 -11.450 -3.527 1.00 0.00 5DFR
ATOM 1653 CE LYS 106 9.886 -13.234 -4.292 1.00 50.92 5DFR
ATOM 1654 HE1 LYS 106 9.646 -14.300 -4.492 1.00 0.00 5DFR
ATOM 1655 HE2 LYS 106 10.825 -13.182 -3.698 1.00 0.00 5DFR
ATOM 1656 NZ LYS 106 10.158 -12.562 -5.584 1.00 56.00 5DFR
ATOM 1657 HZ1 LYS 106 10.444 -11.578 -5.401 1.00 0.00 5DFR
ATOM 1658 HZ2 LYS 106 9.309 -12.577 -6.183 1.00 0.00 5DFR
ATOM 1659 HZ3 LYS 106 10.944 -13.047 -6.065 1.00 0.00 5DFR
ATOM 1660 C LYS 106 3.964 -12.591 -2.046 1.00 36.40 5DFR
ATOM 1661 O LYS 106 4.228 -12.989 -0.911 1.00 38.10 5DFR
ATOM 1662 N ALA 107 2.876 -11.831 -2.295 1.00 37.30 5DFR
ATOM 1663 HN ALA 107 2.656 -11.528 -3.221 1.00 0.00 5DFR
ATOM 1664 CA ALA 107 1.990 -11.367 -1.263 1.00 35.90 5DFR
ATOM 1665 HA ALA 107 2.595 -11.042 -0.427 1.00 0.00 5DFR
ATOM 1666 CB ALA 107 1.142 -10.182 -1.740 1.00 34.00 5DFR
ATOM 1667 HB1 ALA 107 0.446 -10.487 -2.551 1.00 0.00 5DFR
ATOM 1668 HB2 ALA 107 1.817 -9.401 -2.150 1.00 0.00 5DFR
ATOM 1669 HB3 ALA 107 0.553 -9.745 -0.905 1.00 0.00 5DFR
ATOM 1670 C ALA 107 1.059 -12.454 -0.798 1.00 35.80 5DFR
ATOM 1671 O ALA 107 0.598 -13.295 -1.573 1.00 33.20 5DFR
ATOM 1672 N GLN 108 0.782 -12.436 0.519 1.00 35.40 5DFR
ATOM 1673 HN GLN 108 1.218 -11.753 1.111 1.00 0.00 5DFR
ATOM 1674 CA GLN 108 -0.074 -13.380 1.188 1.00 36.30 5DFR
ATOM 1675 HA GLN 108 -0.366 -14.171 0.512 1.00 0.00 5DFR
ATOM 1676 CB GLN 108 0.632 -13.977 2.426 1.00 44.00 5DFR
ATOM 1677 HB1 GLN 108 -0.070 -14.636 2.987 1.00 0.00 5DFR
ATOM 1678 HB2 GLN 108 0.918 -13.143 3.103 1.00 0.00 5DFR
ATOM 1679 CG GLN 108 1.907 -14.776 2.088 1.00 54.00 5DFR
ATOM 1680 HG1 GLN 108 2.432 -15.032 3.034 1.00 0.00 5DFR
ATOM 1681 HG2 GLN 108 2.599 -14.180 1.459 1.00 0.00 5DFR
ATOM 1682 CD GLN 108 1.542 -16.094 1.396 1.00 58.00 5DFR
ATOM 1683 OE1 GLN 108 1.067 -17.028 2.049 1.00 60.90 5DFR
ATOM 1684 NE2 GLN 108 1.770 -16.173 0.055 1.00 61.10 5DFR
ATOM 1685 HE21 GLN 108 1.553 -17.024 -0.418 1.00 0.00 5DFR
ATOM 1686 HE22 GLN 108 2.142 -15.386 -0.436 1.00 0.00 5DFR
ATOM 1687 C GLN 108 -1.322 -12.680 1.652 1.00 34.50 5DFR
ATOM 1688 O GLN 108 -2.307 -13.340 1.977 1.00 29.10 5DFR
ATOM 1689 N LYS 109 -1.311 -11.328 1.710 1.00 29.40 5DFR
ATOM 1690 HN LYS 109 -0.528 -10.787 1.414 1.00 0.00 5DFR
ATOM 1691 CA LYS 109 -2.392 -10.596 2.318 1.00 27.40 5DFR
ATOM 1692 HA LYS 109 -3.305 -11.161 2.214 1.00 0.00 5DFR
ATOM 1693 CB LYS 109 -2.078 -10.388 3.811 1.00 30.20 5DFR
ATOM 1694 HB1 LYS 109 -1.368 -9.548 3.935 1.00 0.00 5DFR
ATOM 1695 HB2 LYS 109 -1.559 -11.307 4.173 1.00 0.00 5DFR
ATOM 1696 CG LYS 109 -3.284 -10.186 4.730 1.00 36.70 5DFR
ATOM 1697 HG1 LYS 109 -4.023 -10.998 4.560 1.00 0.00 5DFR
ATOM 1698 HG2 LYS 109 -3.774 -9.216 4.492 1.00 0.00 5DFR
ATOM 1699 CD LYS 109 -2.834 -10.199 6.199 1.00 36.30 5DFR
ATOM 1700 HD1 LYS 109 -2.053 -9.413 6.319 1.00 0.00 5DFR
ATOM 1701 HD2 LYS 109 -2.364 -11.183 6.423 1.00 0.00 5DFR
ATOM 1702 CE LYS 109 -3.973 -9.940 7.185 1.00 42.60 5DFR
ATOM 1703 HE1 LYS 109 -4.694 -10.785 7.186 1.00 0.00 5DFR
ATOM 1704 HE2 LYS 109 -4.501 -8.999 6.919 1.00 0.00 5DFR
ATOM 1705 NZ LYS 109 -3.441 -9.774 8.555 1.00 43.80 5DFR
ATOM 1706 HZ1 LYS 109 -2.878 -8.894 8.589 1.00 0.00 5DFR
ATOM 1707 HZ2 LYS 109 -2.837 -10.585 8.795 1.00 0.00 5DFR
ATOM 1708 HZ3 LYS 109 -4.226 -9.708 9.233 1.00 0.00 5DFR
ATOM 1709 C LYS 109 -2.571 -9.271 1.610 1.00 21.90 5DFR
ATOM 1710 O LYS 109 -1.602 -8.647 1.183 1.00 24.10 5DFR
ATOM 1711 N LEU 110 -3.836 -8.819 1.457 1.00 23.40 5DFR
ATOM 1712 HN LEU 110 -4.611 -9.369 1.776 1.00 0.00 5DFR
ATOM 1713 CA LEU 110 -4.173 -7.528 0.896 1.00 25.50 5DFR
ATOM 1714 HA LEU 110 -3.278 -6.953 0.708 1.00 0.00 5DFR
ATOM 1715 CB LEU 110 -5.044 -7.607 -0.387 1.00 25.60 5DFR
ATOM 1716 HB1 LEU 110 -5.252 -6.576 -0.750 1.00 0.00 5DFR
ATOM 1717 HB2 LEU 110 -6.019 -8.078 -0.134 1.00 0.00 5DFR
ATOM 1718 CG LEU 110 -4.436 -8.412 -1.558 1.00 27.00 5DFR
ATOM 1719 HG LEU 110 -4.275 -9.452 -1.197 1.00 0.00 5DFR
ATOM 1720 CD1 LEU 110 -5.418 -8.487 -2.742 1.00 29.10 5DFR
ATOM 1721 HD11 LEU 110 -5.619 -7.473 -3.145 1.00 0.00 5DFR
ATOM 1722 HD12 LEU 110 -6.379 -8.941 -2.421 1.00 0.00 5DFR
ATOM 1723 HD13 LEU 110 -4.991 -9.114 -3.554 1.00 0.00 5DFR
ATOM 1724 CD2 LEU 110 -3.075 -7.867 -2.021 1.00 24.60 5DFR
ATOM 1725 HD21 LEU 110 -2.321 -7.944 -1.211 1.00 0.00 5DFR
ATOM 1726 HD22 LEU 110 -3.170 -6.804 -2.323 1.00 0.00 5DFR
ATOM 1727 HD23 LEU 110 -2.706 -8.453 -2.890 1.00 0.00 5DFR
ATOM 1728 C LEU 110 -5.001 -6.811 1.927 1.00 22.10 5DFR
ATOM 1729 O LEU 110 -5.854 -7.425 2.558 1.00 27.20 5DFR
ATOM 1730 N TYR 111 -4.774 -5.493 2.105 1.00 24.50 5DFR
ATOM 1731 HN TYR 111 -4.004 -5.047 1.646 1.00 0.00 5DFR
ATOM 1732 CA TYR 111 -5.595 -4.619 2.915 1.00 19.80 5DFR
ATOM 1733 HA TYR 111 -6.453 -5.149 3.308 1.00 0.00 5DFR
ATOM 1734 CB TYR 111 -4.821 -3.888 4.049 1.00 23.50 5DFR
ATOM 1735 HB1 TYR 111 -5.491 -3.167 4.567 1.00 0.00 5DFR
ATOM 1736 HB2 TYR 111 -3.973 -3.320 3.616 1.00 0.00 5DFR
ATOM 1737 CG TYR 111 -4.226 -4.807 5.084 1.00 18.50 5DFR
ATOM 1738 CD1 TYR 111 -3.059 -5.541 4.802 1.00 20.90 5DFR
ATOM 1739 HD1 TYR 111 -2.617 -5.497 3.819 1.00 0.00 5DFR
ATOM 1740 CE1 TYR 111 -2.434 -6.299 5.798 1.00 22.80 5DFR
ATOM 1741 HE1 TYR 111 -1.539 -6.851 5.574 1.00 0.00 5DFR
ATOM 1742 CZ TYR 111 -2.951 -6.324 7.095 1.00 24.20 5DFR
ATOM 1743 OH TYR 111 -2.280 -7.049 8.105 1.00 27.40 5DFR
ATOM 1744 HH TYR 111 -1.390 -7.281 7.774 1.00 0.00 5DFR
ATOM 1745 CD2 TYR 111 -4.750 -4.855 6.389 1.00 20.90 5DFR
ATOM 1746 HD2 TYR 111 -5.627 -4.277 6.637 1.00 0.00 5DFR
ATOM 1747 CE2 TYR 111 -4.119 -5.611 7.388 1.00 23.80 5DFR
ATOM 1748 HE2 TYR 111 -4.522 -5.617 8.391 1.00 0.00 5DFR
ATOM 1749 C TYR 111 -6.059 -3.557 1.949 1.00 21.60 5DFR
ATOM 1750 O TYR 111 -5.251 -2.785 1.441 1.00 22.00 5DFR
ATOM 1751 N LEU 112 -7.363 -3.501 1.630 1.00 22.00 5DFR
ATOM 1752 HN LEU 112 -8.040 -4.108 2.058 1.00 0.00 5DFR
ATOM 1753 CA LEU 112 -7.855 -2.627 0.591 1.00 20.80 5DFR
ATOM 1754 HA LEU 112 -7.062 -2.007 0.207 1.00 0.00 5DFR
ATOM 1755 CB LEU 112 -8.478 -3.408 -0.590 1.00 22.90 5DFR
ATOM 1756 HB1 LEU 112 -8.845 -2.693 -1.360 1.00 0.00 5DFR
ATOM 1757 HB2 LEU 112 -9.354 -3.986 -0.218 1.00 0.00 5DFR
ATOM 1758 CG LEU 112 -7.507 -4.402 -1.270 1.00 23.90 5DFR
ATOM 1759 HG LEU 112 -7.136 -5.106 -0.488 1.00 0.00 5DFR
ATOM 1760 CD1 LEU 112 -8.248 -5.248 -2.318 1.00 27.10 5DFR
ATOM 1761 HD11 LEU 112 -8.595 -4.605 -3.155 1.00 0.00 5DFR
ATOM 1762 HD12 LEU 112 -9.136 -5.737 -1.866 1.00 0.00 5DFR
ATOM 1763 HD13 LEU 112 -7.579 -6.032 -2.731 1.00 0.00 5DFR
ATOM 1764 CD2 LEU 112 -6.282 -3.715 -1.905 1.00 22.70 5DFR
ATOM 1765 HD21 LEU 112 -5.680 -3.182 -1.141 1.00 0.00 5DFR
ATOM 1766 HD22 LEU 112 -6.609 -2.983 -2.674 1.00 0.00 5DFR
ATOM 1767 HD23 LEU 112 -5.631 -4.470 -2.394 1.00 0.00 5DFR
ATOM 1768 C LEU 112 -8.897 -1.720 1.171 1.00 22.60 5DFR
ATOM 1769 O LEU 112 -9.719 -2.140 1.980 1.00 25.60 5DFR
ATOM 1770 N THR 113 -8.888 -0.440 0.749 1.00 20.20 5DFR
ATOM 1771 HN THR 113 -8.149 -0.097 0.169 1.00 0.00 5DFR
ATOM 1772 CA THR 113 -9.948 0.493 1.060 1.00 20.60 5DFR
ATOM 1773 HA THR 113 -10.672 0.035 1.716 1.00 0.00 5DFR
ATOM 1774 CB THR 113 -9.469 1.781 1.694 1.00 20.10 5DFR
ATOM 1775 HB THR 113 -8.765 2.323 1.025 1.00 0.00 5DFR
ATOM 1776 OG1 THR 113 -8.779 1.454 2.889 1.00 21.00 5DFR
ATOM 1777 HG1 THR 113 -8.326 2.273 3.177 1.00 0.00 5DFR
ATOM 1778 CG2 THR 113 -10.663 2.692 2.053 1.00 15.90 5DFR
ATOM 1779 HG21 THR 113 -11.365 2.157 2.728 1.00 0.00 5DFR
ATOM 1780 HG22 THR 113 -11.215 3.007 1.145 1.00 0.00 5DFR
ATOM 1781 HG23 THR 113 -10.304 3.604 2.573 1.00 0.00 5DFR
ATOM 1782 C THR 113 -10.596 0.792 -0.251 1.00 21.40 5DFR
ATOM 1783 O THR 113 -9.973 1.391 -1.121 1.00 24.70 5DFR
ATOM 1784 N HID 114 -11.863 0.369 -0.446 1.00 23.30 5DFR
ATOM 1785 HN HID 114 -12.362 -0.120 0.273 1.00 0.00 5DFR
ATOM 1786 CA HID 114 -12.571 0.659 -1.668 1.00 24.30 5DFR
ATOM 1787 HA HID 114 -11.852 0.882 -2.445 1.00 0.00 5DFR
ATOM 1788 CB HID 114 -13.436 -0.501 -2.205 1.00 24.70 5DFR
ATOM 1789 HB1 HID 114 -14.454 -0.503 -1.760 1.00 0.00 5DFR
ATOM 1790 HB2 HID 114 -12.945 -1.458 -1.921 1.00 0.00 5DFR
ATOM 1791 ND1 HID 114 -14.129 0.483 -4.470 1.00 29.40 5DFR
ATOM 1792 HD1 HID 114 -14.652 1.264 -4.122 1.00 0.00 5DFR
ATOM 1793 CG HID 114 -13.500 -0.483 -3.712 1.00 26.90 5DFR
ATOM 1794 CE1 HID 114 -13.854 0.203 -5.769 1.00 30.00 5DFR
ATOM 1795 HE1 HID 114 -14.214 0.817 -6.594 1.00 0.00 5DFR
ATOM 1796 NE2 HID 114 -13.092 -0.867 -5.899 1.00 31.40 5DFR
ATOM 1797 CD2 HID 114 -12.869 -1.297 -4.603 1.00 30.20 5DFR
ATOM 1798 HD2 HID 114 -12.243 -2.161 -4.422 1.00 0.00 5DFR
ATOM 1799 C HID 114 -13.400 1.884 -1.421 1.00 22.50 5DFR
ATOM 1800 O HID 114 -14.319 1.879 -0.609 1.00 25.80 5DFR
ATOM 1801 N ILE 115 -13.036 2.976 -2.108 1.00 24.50 5DFR
ATOM 1802 HN ILE 115 -12.288 2.915 -2.776 1.00 0.00 5DFR
ATOM 1803 CA ILE 115 -13.582 4.297 -1.968 1.00 22.20 5DFR
ATOM 1804 HA ILE 115 -14.106 4.394 -1.027 1.00 0.00 5DFR
ATOM 1805 CB ILE 115 -12.472 5.337 -2.095 1.00 24.10 5DFR
ATOM 1806 HB ILE 115 -11.953 5.197 -3.073 1.00 0.00 5DFR
ATOM 1807 CG2 ILE 115 -13.051 6.771 -2.064 1.00 23.40 5DFR
ATOM 1808 HG21 ILE 115 -13.573 6.952 -1.101 1.00 0.00 5DFR
ATOM 1809 HG22 ILE 115 -13.769 6.935 -2.893 1.00 0.00 5DFR
ATOM 1810 HG23 ILE 115 -12.240 7.521 -2.172 1.00 0.00 5DFR
ATOM 1811 CG1 ILE 115 -11.424 5.085 -0.980 1.00 24.50 5DFR
ATOM 1812 HG11 ILE 115 -11.075 4.030 -1.021 1.00 0.00 5DFR
ATOM 1813 HG12 ILE 115 -11.910 5.232 0.007 1.00 0.00 5DFR
ATOM 1814 CD ILE 115 -10.179 5.964 -1.082 1.00 23.20 5DFR
ATOM 1815 HD1 ILE 115 -10.443 7.040 -1.024 1.00 0.00 5DFR
ATOM 1816 HD2 ILE 115 -9.655 5.780 -2.045 1.00 0.00 5DFR
ATOM 1817 HD3 ILE 115 -9.480 5.739 -0.248 1.00 0.00 5DFR
ATOM 1818 C ILE 115 -14.547 4.420 -3.105 1.00 26.20 5DFR
ATOM 1819 O ILE 115 -14.183 4.167 -4.253 1.00 27.80 5DFR
ATOM 1820 N ASP 116 -15.818 4.792 -2.830 1.00 25.60 5DFR
ATOM 1821 HN ASP 116 -16.144 4.982 -1.902 1.00 0.00 5DFR
ATOM 1822 CA ASP 116 -16.785 4.913 -3.894 1.00 25.70 5DFR
ATOM 1823 HA ASP 116 -16.498 4.230 -4.685 1.00 0.00 5DFR
ATOM 1824 CB ASP 116 -18.221 4.539 -3.454 1.00 28.10 5DFR
ATOM 1825 HB1 ASP 116 -18.718 5.369 -2.915 1.00 0.00 5DFR
ATOM 1826 HB2 ASP 116 -18.175 3.659 -2.776 1.00 0.00 5DFR
ATOM 1827 CG ASP 116 -19.030 4.130 -4.683 1.00 36.70 5DFR
ATOM 1828 OD1 ASP 116 -18.593 3.164 -5.366 1.00 40.70 5DFR
ATOM 1829 OD2 ASP 116 -20.073 4.774 -4.959 1.00 43.50 5DFR
ATOM 1830 C ASP 116 -16.693 6.318 -4.445 1.00 26.00 5DFR
ATOM 1831 O ASP 116 -17.334 7.251 -3.965 1.00 27.60 5DFR
ATOM 1832 N ALA 117 -15.820 6.485 -5.457 1.00 28.20 5DFR
ATOM 1833 HN ALA 117 -15.280 5.717 -5.795 1.00 0.00 5DFR
ATOM 1834 CA ALA 117 -15.543 7.758 -6.057 1.00 29.90 5DFR
ATOM 1835 HA ALA 117 -16.459 8.329 -6.142 1.00 0.00 5DFR
ATOM 1836 CB ALA 117 -14.464 8.540 -5.279 1.00 28.40 5DFR
ATOM 1837 HB1 ALA 117 -13.518 7.959 -5.221 1.00 0.00 5DFR
ATOM 1838 HB2 ALA 117 -14.811 8.731 -4.243 1.00 0.00 5DFR
ATOM 1839 HB3 ALA 117 -14.256 9.518 -5.762 1.00 0.00 5DFR
ATOM 1840 C ALA 117 -15.015 7.461 -7.429 1.00 30.70 5DFR
ATOM 1841 O ALA 117 -14.129 6.624 -7.582 1.00 29.20 5DFR
ATOM 1842 N GLU 118 -15.549 8.129 -8.474 1.00 34.00 5DFR
ATOM 1843 HN GLU 118 -16.278 8.799 -8.360 1.00 0.00 5DFR
ATOM 1844 CA GLU 118 -15.062 7.953 -9.824 1.00 39.10 5DFR
ATOM 1845 HA GLU 118 -14.608 6.975 -9.925 1.00 0.00 5DFR
ATOM 1846 CB GLU 118 -16.156 8.072 -10.905 1.00 42.90 5DFR
ATOM 1847 HB1 GLU 118 -15.658 8.086 -11.904 1.00 0.00 5DFR
ATOM 1848 HB2 GLU 118 -16.717 9.024 -10.792 1.00 0.00 5DFR
ATOM 1849 CG GLU 118 -17.130 6.877 -10.870 1.00 56.30 5DFR
ATOM 1850 HG1 GLU 118 -17.838 6.973 -10.022 1.00 0.00 5DFR
ATOM 1851 HG2 GLU 118 -16.551 5.936 -10.744 1.00 0.00 5DFR
ATOM 1852 CD GLU 118 -17.900 6.763 -12.184 1.00 62.00 5DFR
ATOM 1853 OE1 GLU 118 -19.157 6.744 -12.138 1.00 66.00 5DFR
ATOM 1854 OE2 GLU 118 -17.233 6.674 -13.249 1.00 67.50 5DFR
ATOM 1855 C GLU 118 -14.008 8.987 -10.084 1.00 35.50 5DFR
ATOM 1856 O GLU 118 -14.203 10.169 -9.805 1.00 35.00 5DFR
ATOM 1857 N VAL 119 -12.836 8.551 -10.600 1.00 32.50 5DFR
ATOM 1858 HN VAL 119 -12.672 7.599 -10.850 1.00 0.00 5DFR
ATOM 1859 CA VAL 119 -11.758 9.469 -10.867 1.00 34.30 5DFR
ATOM 1860 HA VAL 119 -12.183 10.433 -11.114 1.00 0.00 5DFR
ATOM 1861 CB VAL 119 -10.721 9.638 -9.752 1.00 35.30 5DFR
ATOM 1862 HB VAL 119 -9.831 8.986 -9.925 1.00 0.00 5DFR
ATOM 1863 CG1 VAL 119 -10.264 11.108 -9.762 1.00 35.50 5DFR
ATOM 1864 HG11 VAL 119 -11.097 11.780 -9.466 1.00 0.00 5DFR
ATOM 1865 HG12 VAL 119 -9.887 11.420 -10.756 1.00 0.00 5DFR
ATOM 1866 HG13 VAL 119 -9.428 11.222 -9.044 1.00 0.00 5DFR
ATOM 1867 CG2 VAL 119 -11.267 9.247 -8.361 1.00 33.00 5DFR
ATOM 1868 HG21 VAL 119 -11.562 8.177 -8.336 1.00 0.00 5DFR
ATOM 1869 HG22 VAL 119 -12.147 9.870 -8.098 1.00 0.00 5DFR
ATOM 1870 HG23 VAL 119 -10.485 9.408 -7.589 1.00 0.00 5DFR
ATOM 1871 C VAL 119 -11.024 8.989 -12.080 1.00 38.70 5DFR
ATOM 1872 O VAL 119 -10.962 7.791 -12.357 1.00 39.70 5DFR
ATOM 1873 N GLU 120 -10.409 9.950 -12.802 1.00 42.90 5DFR
ATOM 1874 HN GLU 120 -10.507 10.914 -12.576 1.00 0.00 5DFR
ATOM 1875 CA GLU 120 -9.568 9.665 -13.925 1.00 45.10 5DFR
ATOM 1876 HA GLU 120 -9.798 8.675 -14.295 1.00 0.00 5DFR
ATOM 1877 CB GLU 120 -9.749 10.635 -15.116 1.00 54.80 5DFR
ATOM 1878 HB1 GLU 120 -9.157 10.235 -15.970 1.00 0.00 5DFR
ATOM 1879 HB2 GLU 120 -9.337 11.637 -14.864 1.00 0.00 5DFR
ATOM 1880 CG GLU 120 -11.211 10.826 -15.607 1.00 65.80 5DFR
ATOM 1881 HG1 GLU 120 -11.207 11.023 -16.699 1.00 0.00 5DFR
ATOM 1882 HG2 GLU 120 -11.632 11.722 -15.101 1.00 0.00 5DFR
ATOM 1883 CD GLU 120 -12.163 9.654 -15.325 1.00 69.80 5DFR
ATOM 1884 OE1 GLU 120 -11.810 8.484 -15.624 1.00 73.10 5DFR
ATOM 1885 OE2 GLU 120 -13.270 9.940 -14.796 1.00 72.90 5DFR
ATOM 1886 C GLU 120 -8.150 9.639 -13.441 1.00 42.90 5DFR
ATOM 1887 O GLU 120 -7.527 10.666 -13.169 1.00 40.90 5DFR
ATOM 1888 N GLY 121 -7.649 8.396 -13.319 1.00 40.80 5DFR
ATOM 1889 HN GLY 121 -8.233 7.610 -13.519 1.00 0.00 5DFR
ATOM 1890 CA GLY 121 -6.267 8.050 -13.155 1.00 43.00 5DFR
ATOM 1891 HA1 GLY 121 -6.134 7.543 -12.214 1.00 0.00 5DFR
ATOM 1892 HA2 GLY 121 -5.684 8.942 -13.277 1.00 0.00 5DFR
ATOM 1893 C GLY 121 -6.061 7.083 -14.293 1.00 44.60 5DFR
ATOM 1894 O GLY 121 -7.046 6.513 -14.753 1.00 45.80 5DFR
ATOM 1895 N ASP 122 -4.868 6.799 -14.863 1.00 47.70 5DFR
ATOM 1896 HN ASP 122 -4.939 6.194 -15.651 1.00 0.00 5DFR
ATOM 1897 CA ASP 122 -3.494 7.120 -14.568 1.00 51.80 5DFR
ATOM 1898 HA ASP 122 -3.047 7.310 -15.534 1.00 0.00 5DFR
ATOM 1899 CB ASP 122 -3.150 8.366 -13.700 1.00 54.20 5DFR
ATOM 1900 HB1 ASP 122 -2.055 8.409 -13.564 1.00 0.00 5DFR
ATOM 1901 HB2 ASP 122 -3.610 8.312 -12.696 1.00 0.00 5DFR
ATOM 1902 CG ASP 122 -3.566 9.681 -14.390 1.00 55.60 5DFR
ATOM 1903 OD1 ASP 122 -2.952 10.725 -14.052 1.00 57.90 5DFR
ATOM 1904 OD2 ASP 122 -4.492 9.673 -15.242 1.00 55.60 5DFR
ATOM 1905 C ASP 122 -2.920 5.789 -14.129 1.00 50.30 5DFR
ATOM 1906 O ASP 122 -2.564 4.984 -14.988 1.00 51.40 5DFR
ATOM 1907 N THR 123 -2.857 5.476 -12.813 1.00 43.10 5DFR
ATOM 1908 HN THR 123 -3.153 6.122 -12.116 1.00 0.00 5DFR
ATOM 1909 CA THR 123 -2.374 4.176 -12.351 1.00 40.20 5DFR
ATOM 1910 HA THR 123 -1.941 3.631 -13.179 1.00 0.00 5DFR
ATOM 1911 CB THR 123 -1.307 4.286 -11.277 1.00 41.10 5DFR
ATOM 1912 HB THR 123 -1.717 4.783 -10.370 1.00 0.00 5DFR
ATOM 1913 OG1 THR 123 -0.252 5.084 -11.766 1.00 44.30 5DFR
ATOM 1914 HG1 THR 123 0.094 4.630 -12.539 1.00 0.00 5DFR
ATOM 1915 CG2 THR 123 -0.671 2.943 -10.886 1.00 42.50 5DFR
ATOM 1916 HG21 THR 123 -0.268 2.417 -11.777 1.00 0.00 5DFR
ATOM 1917 HG22 THR 123 -1.407 2.282 -10.389 1.00 0.00 5DFR
ATOM 1918 HG23 THR 123 0.162 3.114 -10.171 1.00 0.00 5DFR
ATOM 1919 C THR 123 -3.518 3.352 -11.821 1.00 33.50 5DFR
ATOM 1920 O THR 123 -4.429 3.873 -11.180 1.00 30.30 5DFR
ATOM 1921 N HID 124 -3.464 2.023 -12.072 1.00 32.50 5DFR
ATOM 1922 HN HID 124 -2.714 1.636 -12.602 1.00 0.00 5DFR
ATOM 1923 CA HID 124 -4.377 1.046 -11.530 1.00 29.20 5DFR
ATOM 1924 HA HID 124 -5.174 1.539 -10.993 1.00 0.00 5DFR
ATOM 1925 CB HID 124 -4.972 0.134 -12.627 1.00 32.10 5DFR
ATOM 1926 HB1 HID 124 -5.511 -0.726 -12.174 1.00 0.00 5DFR
ATOM 1927 HB2 HID 124 -4.155 -0.269 -13.264 1.00 0.00 5DFR
ATOM 1928 ND1 HID 124 -7.308 0.788 -13.385 1.00 34.80 5DFR
ATOM 1929 HD1 HID 124 -7.825 0.233 -12.726 1.00 0.00 5DFR
ATOM 1930 CG HID 124 -5.937 0.888 -13.491 1.00 31.40 5DFR
ATOM 1931 CE1 HID 124 -7.834 1.679 -14.259 1.00 34.60 5DFR
ATOM 1932 HE1 HID 124 -8.907 1.831 -14.378 1.00 0.00 5DFR
ATOM 1933 NE2 HID 124 -6.903 2.349 -14.908 1.00 37.00 5DFR
ATOM 1934 CD2 HID 124 -5.707 1.850 -14.425 1.00 35.30 5DFR
ATOM 1935 HD2 HID 124 -4.770 2.251 -14.790 1.00 0.00 5DFR
ATOM 1936 C HID 124 -3.628 0.167 -10.565 1.00 27.50 5DFR
ATOM 1937 O HID 124 -2.411 0.008 -10.650 1.00 27.70 5DFR
ATOM 1938 N PHE 125 -4.369 -0.458 -9.624 1.00 26.50 5DFR
ATOM 1939 HN PHE 125 -5.346 -0.255 -9.536 1.00 0.00 5DFR
ATOM 1940 CA PHE 125 -3.870 -1.510 -8.764 1.00 24.20 5DFR
ATOM 1941 HA PHE 125 -2.889 -1.224 -8.414 1.00 0.00 5DFR
ATOM 1942 CB PHE 125 -4.845 -1.728 -7.567 1.00 22.60 5DFR
ATOM 1943 HB1 PHE 125 -5.829 -2.086 -7.939 1.00 0.00 5DFR
ATOM 1944 HB2 PHE 125 -5.011 -0.758 -7.055 1.00 0.00 5DFR
ATOM 1945 CG PHE 125 -4.333 -2.695 -6.528 1.00 25.40 5DFR
ATOM 1946 CD1 PHE 125 -3.308 -2.325 -5.639 1.00 26.90 5DFR
ATOM 1947 HD1 PHE 125 -2.883 -1.334 -5.693 1.00 0.00 5DFR
ATOM 1948 CE1 PHE 125 -2.820 -3.238 -4.694 1.00 26.20 5DFR
ATOM 1949 HE1 PHE 125 -2.029 -2.945 -4.020 1.00 0.00 5DFR
ATOM 1950 CZ PHE 125 -3.362 -4.527 -4.621 1.00 24.70 5DFR
ATOM 1951 HZ PHE 125 -2.985 -5.229 -3.895 1.00 0.00 5DFR
ATOM 1952 CD2 PHE 125 -4.883 -3.985 -6.428 1.00 23.70 5DFR
ATOM 1953 HD2 PHE 125 -5.677 -4.278 -7.098 1.00 0.00 5DFR
ATOM 1954 CE2 PHE 125 -4.398 -4.900 -5.486 1.00 23.30 5DFR
ATOM 1955 HE2 PHE 125 -4.817 -5.892 -5.421 1.00 0.00 5DFR
ATOM 1956 C PHE 125 -3.790 -2.751 -9.634 1.00 29.60 5DFR
ATOM 1957 O PHE 125 -4.625 -2.865 -10.529 1.00 30.70 5DFR
ATOM 1958 N PRO 126 -2.857 -3.689 -9.488 1.00 29.50 5DFR
ATOM 1959 CD PRO 126 -1.648 -3.555 -8.681 1.00 31.00 5DFR
ATOM 1960 HD1 PRO 126 -1.868 -3.187 -7.660 1.00 0.00 5DFR
ATOM 1961 HD2 PRO 126 -0.948 -2.863 -9.200 1.00 0.00 5DFR
ATOM 1962 CA PRO 126 -2.794 -4.852 -10.358 1.00 34.70 5DFR
ATOM 1963 HA PRO 126 -2.866 -4.534 -11.390 1.00 0.00 5DFR
ATOM 1964 CB PRO 126 -1.434 -5.496 -10.040 1.00 32.40 5DFR
ATOM 1965 HB1 PRO 126 -0.682 -5.111 -10.766 1.00 0.00 5DFR
ATOM 1966 HB2 PRO 126 -1.441 -6.602 -10.094 1.00 0.00 5DFR
ATOM 1967 CG PRO 126 -1.081 -4.970 -8.648 1.00 31.60 5DFR
ATOM 1968 HG1 PRO 126 -1.621 -5.564 -7.877 1.00 0.00 5DFR
ATOM 1969 HG2 PRO 126 0.005 -4.994 -8.439 1.00 0.00 5DFR
ATOM 1970 C PRO 126 -3.938 -5.795 -10.076 1.00 35.30 5DFR
ATOM 1971 O PRO 126 -4.629 -5.674 -9.065 1.00 32.80 5DFR
ATOM 1972 N ASP 127 -4.191 -6.714 -11.022 1.00 41.40 5DFR
ATOM 1973 HN ASP 127 -3.610 -6.805 -11.830 1.00 0.00 5DFR
ATOM 1974 CA ASP 127 -5.367 -7.549 -11.040 1.00 46.00 5DFR
ATOM 1975 HA ASP 127 -6.173 -7.031 -10.545 1.00 0.00 5DFR
ATOM 1976 CB ASP 127 -5.870 -7.924 -12.466 1.00 55.10 5DFR
ATOM 1977 HB1 ASP 127 -6.949 -7.689 -12.565 1.00 0.00 5DFR
ATOM 1978 HB2 ASP 127 -5.733 -9.008 -12.671 1.00 0.00 5DFR
ATOM 1979 CG ASP 127 -5.089 -7.150 -13.525 1.00 60.40 5DFR
ATOM 1980 OD1 ASP 127 -5.397 -5.946 -13.741 1.00 64.80 5DFR
ATOM 1981 OD2 ASP 127 -4.128 -7.748 -14.074 1.00 65.80 5DFR
ATOM 1982 C ASP 127 -5.075 -8.760 -10.221 1.00 45.50 5DFR
ATOM 1983 O ASP 127 -4.196 -9.561 -10.532 1.00 41.40 5DFR
ATOM 1984 N TYR 128 -5.824 -8.880 -9.114 1.00 46.00 5DFR
ATOM 1985 HN TYR 128 -6.515 -8.200 -8.886 1.00 0.00 5DFR
ATOM 1986 CA TYR 128 -5.775 -9.993 -8.215 1.00 46.90 5DFR
ATOM 1987 HA TYR 128 -4.839 -10.518 -8.350 1.00 0.00 5DFR
ATOM 1988 CB TYR 128 -5.870 -9.570 -6.720 1.00 42.40 5DFR
ATOM 1989 HB1 TYR 128 -4.937 -9.033 -6.443 1.00 0.00 5DFR
ATOM 1990 HB2 TYR 128 -5.948 -10.462 -6.074 1.00 0.00 5DFR
ATOM 1991 CG TYR 128 -7.021 -8.652 -6.392 1.00 42.00 5DFR
ATOM 1992 CD1 TYR 128 -6.947 -7.284 -6.702 1.00 40.10 5DFR
ATOM 1993 HD1 TYR 128 -6.071 -6.893 -7.197 1.00 0.00 5DFR
ATOM 1994 CE1 TYR 128 -7.981 -6.413 -6.345 1.00 41.80 5DFR
ATOM 1995 HE1 TYR 128 -7.895 -5.361 -6.565 1.00 0.00 5DFR
ATOM 1996 CZ TYR 128 -9.104 -6.899 -5.668 1.00 42.20 5DFR
ATOM 1997 OH TYR 128 -10.133 -6.004 -5.305 1.00 43.70 5DFR
ATOM 1998 HH TYR 128 -10.776 -6.488 -4.780 1.00 0.00 5DFR
ATOM 1999 CD2 TYR 128 -8.149 -9.131 -5.702 1.00 39.30 5DFR
ATOM 2000 HD2 TYR 128 -8.212 -10.176 -5.437 1.00 0.00 5DFR
ATOM 2001 CE2 TYR 128 -9.187 -8.260 -5.339 1.00 43.40 5DFR
ATOM 2002 HE2 TYR 128 -10.044 -8.643 -4.805 1.00 0.00 5DFR
ATOM 2003 C TYR 128 -6.887 -10.914 -8.645 1.00 49.20 5DFR
ATOM 2004 O TYR 128 -7.957 -10.469 -9.057 1.00 50.70 5DFR
ATOM 2005 N GLU 129 -6.618 -12.233 -8.611 1.00 53.50 5DFR
ATOM 2006 HN GLU 129 -5.750 -12.572 -8.261 1.00 0.00 5DFR
ATOM 2007 CA GLU 129 -7.478 -13.249 -9.170 1.00 54.60 5DFR
ATOM 2008 HA GLU 129 -7.996 -12.852 -10.029 1.00 0.00 5DFR
ATOM 2009 CB GLU 129 -6.601 -14.439 -9.641 1.00 52.20 5DFR
ATOM 2010 HB1 GLU 129 -5.901 -14.679 -8.806 1.00 0.00 5DFR
ATOM 2011 HB2 GLU 129 -5.970 -14.114 -10.496 1.00 0.00 5DFR
ATOM 2012 CG GLU 129 -7.309 -15.770 -9.994 1.00 55.00 5DFR
ATOM 2013 HG1 GLU 129 -8.156 -15.985 -9.317 1.00 0.00 5DFR
ATOM 2014 HG2 GLU 129 -6.567 -16.588 -9.843 1.00 0.00 5DFR
ATOM 2015 CD GLU 129 -7.785 -15.881 -11.440 1.00 63.85 5DFR
ATOM 2016 OE1 GLU 129 -7.613 -16.991 -12.013 1.00 67.44 5DFR
ATOM 2017 OE2 GLU 129 -8.336 -14.888 -11.981 1.00 65.55 5DFR
ATOM 2018 C GLU 129 -8.439 -13.718 -8.090 1.00 56.00 5DFR
ATOM 2019 O GLU 129 -7.960 -14.216 -7.076 1.00 54.00 5DFR
ATOM 2020 N PRO 130 -9.766 -13.630 -8.200 1.00 63.20 5DFR
ATOM 2021 CD PRO 130 -10.439 -12.850 -9.232 1.00 65.30 5DFR
ATOM 2022 HD1 PRO 130 -10.034 -13.069 -10.245 1.00 0.00 5DFR
ATOM 2023 HD2 PRO 130 -10.339 -11.769 -8.993 1.00 0.00 5DFR
ATOM 2024 CA PRO 130 -10.678 -13.949 -7.103 1.00 66.00 5DFR
ATOM 2025 HA PRO 130 -10.384 -13.357 -6.247 1.00 0.00 5DFR
ATOM 2026 CB PRO 130 -12.075 -13.563 -7.634 1.00 66.70 5DFR
ATOM 2027 HB1 PRO 130 -12.388 -12.614 -7.144 1.00 0.00 5DFR
ATOM 2028 HB2 PRO 130 -12.853 -14.330 -7.444 1.00 0.00 5DFR
ATOM 2029 CG PRO 130 -11.888 -13.306 -9.135 1.00 67.30 5DFR
ATOM 2030 HG1 PRO 130 -12.007 -14.265 -9.688 1.00 0.00 5DFR
ATOM 2031 HG2 PRO 130 -12.603 -12.559 -9.532 1.00 0.00 5DFR
ATOM 2032 C PRO 130 -10.655 -15.397 -6.663 1.00 66.70 5DFR
ATOM 2033 O PRO 130 -11.007 -15.656 -5.516 1.00 69.90 5DFR
ATOM 2034 N ASP 131 -10.222 -16.350 -7.518 1.00 66.70 5DFR
ATOM 2035 HN ASP 131 -9.964 -16.126 -8.454 1.00 0.00 5DFR
ATOM 2036 CA ASP 131 -10.101 -17.744 -7.139 1.00 67.30 5DFR
ATOM 2037 HA ASP 131 -10.891 -17.967 -6.434 1.00 0.00 5DFR
ATOM 2038 CB ASP 131 -10.204 -18.681 -8.383 1.00 69.20 5DFR
ATOM 2039 HB1 ASP 131 -9.355 -19.397 -8.423 1.00 0.00 5DFR
ATOM 2040 HB2 ASP 131 -10.174 -18.076 -9.312 1.00 0.00 5DFR
ATOM 2041 CG ASP 131 -11.500 -19.499 -8.378 1.00 63.31 5DFR
ATOM 2042 OD1 ASP 131 -12.507 -19.043 -7.776 1.00 66.28 5DFR
ATOM 2043 OD2 ASP 131 -11.489 -20.604 -8.981 1.00 67.00 5DFR
ATOM 2044 C ASP 131 -8.808 -17.997 -6.380 1.00 68.20 5DFR
ATOM 2045 O ASP 131 -8.566 -19.113 -5.923 1.00 73.40 5DFR
ATOM 2046 N ASP 132 -7.967 -16.953 -6.190 1.00 62.70 5DFR
ATOM 2047 HN ASP 132 -8.153 -16.062 -6.605 1.00 0.00 5DFR
ATOM 2048 CA ASP 132 -6.724 -17.046 -5.459 1.00 55.80 5DFR
ATOM 2049 HA ASP 132 -6.489 -18.083 -5.253 1.00 0.00 5DFR
ATOM 2050 CB ASP 132 -5.532 -16.405 -6.217 1.00 61.10 5DFR
ATOM 2051 HB1 ASP 132 -4.642 -16.373 -5.551 1.00 0.00 5DFR
ATOM 2052 HB2 ASP 132 -5.775 -15.368 -6.524 1.00 0.00 5DFR
ATOM 2053 CG ASP 132 -5.124 -17.205 -7.453 1.00 64.90 5DFR
ATOM 2054 OD1 ASP 132 -5.859 -18.133 -7.876 1.00 64.90 5DFR
ATOM 2055 OD2 ASP 132 -4.028 -16.879 -7.984 1.00 64.90 5DFR
ATOM 2056 C ASP 132 -6.823 -16.342 -4.125 1.00 48.60 5DFR
ATOM 2057 O ASP 132 -5.983 -16.574 -3.260 1.00 43.60 5DFR
ATOM 2058 N TRP 133 -7.823 -15.456 -3.909 1.00 46.00 5DFR
ATOM 2059 HN TRP 133 -8.535 -15.293 -4.588 1.00 0.00 5DFR
ATOM 2060 CA TRP 133 -7.908 -14.692 -2.680 1.00 46.90 5DFR
ATOM 2061 HA TRP 133 -7.120 -14.982 -1.998 1.00 0.00 5DFR
ATOM 2062 CB TRP 133 -7.807 -13.166 -2.896 1.00 40.10 5DFR
ATOM 2063 HB1 TRP 133 -7.913 -12.641 -1.926 1.00 0.00 5DFR
ATOM 2064 HB2 TRP 133 -8.623 -12.831 -3.573 1.00 0.00 5DFR
ATOM 2065 CG TRP 133 -6.481 -12.771 -3.500 1.00 34.80 5DFR
ATOM 2066 CD1 TRP 133 -6.147 -12.727 -4.819 1.00 36.60 5DFR
ATOM 2067 HD1 TRP 133 -6.851 -12.815 -5.625 1.00 0.00 5DFR
ATOM 2068 NE1 TRP 133 -4.810 -12.455 -4.972 1.00 36.80 5DFR
ATOM 2069 HE1 TRP 133 -4.324 -12.397 -5.815 1.00 0.00 5DFR
ATOM 2070 CE2 TRP 133 -4.261 -12.266 -3.729 1.00 33.10 5DFR
ATOM 2071 CD2 TRP 133 -5.281 -12.462 -2.773 1.00 34.50 5DFR
ATOM 2072 CE3 TRP 133 -5.024 -12.345 -1.415 1.00 33.60 5DFR
ATOM 2073 HE3 TRP 133 -5.794 -12.484 -0.674 1.00 0.00 5DFR
ATOM 2074 CZ3 TRP 133 -3.717 -12.033 -1.024 1.00 32.00 5DFR
ATOM 2075 HZ3 TRP 133 -3.503 -11.935 0.026 1.00 0.00 5DFR
ATOM 2076 CZ2 TRP 133 -2.969 -11.938 -3.341 1.00 31.10 5DFR
ATOM 2077 HZ2 TRP 133 -2.182 -11.773 -4.061 1.00 0.00 5DFR
ATOM 2078 CH2 TRP 133 -2.702 -11.829 -1.970 1.00 28.90 5DFR
ATOM 2079 HH2 TRP 133 -1.706 -11.577 -1.636 1.00 0.00 5DFR
ATOM 2080 C TRP 133 -9.205 -14.986 -1.996 1.00 46.20 5DFR
ATOM 2081 O TRP 133 -10.235 -15.200 -2.627 1.00 51.20 5DFR
ATOM 2082 N GLU 134 -9.162 -15.000 -0.654 1.00 50.80 5DFR
ATOM 2083 HN GLU 134 -8.296 -14.878 -0.161 1.00 0.00 5DFR
ATOM 2084 CA GLU 134 -10.305 -15.230 0.179 1.00 50.60 5DFR
ATOM 2085 HA GLU 134 -11.180 -15.443 -0.420 1.00 0.00 5DFR
ATOM 2086 CB GLU 134 -10.038 -16.402 1.145 1.00 51.30 5DFR
ATOM 2087 HB1 GLU 134 -9.231 -16.122 1.859 1.00 0.00 5DFR
ATOM 2088 HB2 GLU 134 -9.663 -17.267 0.553 1.00 0.00 5DFR
ATOM 2089 CG GLU 134 -11.292 -16.855 1.912 1.00 57.60 5DFR
ATOM 2090 HG1 GLU 134 -12.041 -17.290 1.220 1.00 0.00 5DFR
ATOM 2091 HG2 GLU 134 -11.751 -15.980 2.423 1.00 0.00 5DFR
ATOM 2092 CD GLU 134 -10.952 -17.883 2.989 1.00 59.30 5DFR
ATOM 2093 OE1 GLU 134 -9.833 -18.459 2.959 1.00 63.60 5DFR
ATOM 2094 OE2 GLU 134 -11.830 -18.092 3.867 1.00 63.10 5DFR
ATOM 2095 C GLU 134 -10.531 -13.968 0.964 1.00 49.20 5DFR
ATOM 2096 O GLU 134 -9.635 -13.500 1.663 1.00 44.50 5DFR
ATOM 2097 N SER 135 -11.746 -13.381 0.864 1.00 47.20 5DFR
ATOM 2098 HN SER 135 -12.456 -13.773 0.285 1.00 0.00 5DFR
ATOM 2099 CA SER 135 -12.130 -12.208 1.621 1.00 47.10 5DFR
ATOM 2100 HA SER 135 -11.284 -11.538 1.690 1.00 0.00 5DFR
ATOM 2101 CB SER 135 -13.325 -11.461 0.978 1.00 47.90 5DFR
ATOM 2102 HB1 SER 135 -14.231 -12.105 0.969 1.00 0.00 5DFR
ATOM 2103 HB2 SER 135 -13.067 -11.218 -0.077 1.00 0.00 5DFR
ATOM 2104 OG SER 135 -13.624 -10.242 1.653 1.00 53.60 5DFR
ATOM 2105 HG1 SER 135 -13.473 -9.539 0.990 1.00 0.00 5DFR
ATOM 2106 C SER 135 -12.525 -12.660 3.003 1.00 45.30 5DFR
ATOM 2107 O SER 135 -13.486 -13.410 3.164 1.00 53.70 5DFR
ATOM 2108 N VAL 136 -11.761 -12.228 4.028 1.00 46.40 5DFR
ATOM 2109 HN VAL 136 -10.983 -11.619 3.872 1.00 0.00 5DFR
ATOM 2110 CA VAL 136 -11.962 -12.664 5.394 1.00 42.00 5DFR
ATOM 2111 HA VAL 136 -12.653 -13.495 5.412 1.00 0.00 5DFR
ATOM 2112 CB VAL 136 -10.672 -13.141 6.060 1.00 44.80 5DFR
ATOM 2113 HB VAL 136 -10.891 -13.433 7.113 1.00 0.00 5DFR
ATOM 2114 CG1 VAL 136 -10.176 -14.404 5.321 1.00 43.30 5DFR
ATOM 2115 HG11 VAL 136 -9.904 -14.168 4.271 1.00 0.00 5DFR
ATOM 2116 HG12 VAL 136 -10.961 -15.189 5.314 1.00 0.00 5DFR
ATOM 2117 HG13 VAL 136 -9.275 -14.813 5.826 1.00 0.00 5DFR
ATOM 2118 CG2 VAL 136 -9.587 -12.042 6.078 1.00 42.50 5DFR
ATOM 2119 HG21 VAL 136 -9.938 -11.135 6.610 1.00 0.00 5DFR
ATOM 2120 HG22 VAL 136 -9.290 -11.763 5.046 1.00 0.00 5DFR
ATOM 2121 HG23 VAL 136 -8.682 -12.421 6.600 1.00 0.00 5DFR
ATOM 2122 C VAL 136 -12.598 -11.559 6.206 1.00 43.30 5DFR
ATOM 2123 O VAL 136 -13.053 -11.794 7.324 1.00 41.90 5DFR
ATOM 2124 N PHE 137 -12.644 -10.319 5.668 1.00 36.50 5DFR
ATOM 2125 HN PHE 137 -12.320 -10.139 4.741 1.00 0.00 5DFR
ATOM 2126 CA PHE 137 -13.089 -9.173 6.421 1.00 33.80 5DFR
ATOM 2127 HA PHE 137 -13.898 -9.461 7.081 1.00 0.00 5DFR
ATOM 2128 CB PHE 137 -11.894 -8.587 7.223 1.00 35.10 5DFR
ATOM 2129 HB1 PHE 137 -11.064 -8.354 6.525 1.00 0.00 5DFR
ATOM 2130 HB2 PHE 137 -11.529 -9.347 7.947 1.00 0.00 5DFR
ATOM 2131 CG PHE 137 -12.225 -7.342 7.999 1.00 36.30 5DFR
ATOM 2132 CD1 PHE 137 -12.965 -7.409 9.190 1.00 38.60 5DFR
ATOM 2133 HD1 PHE 137 -13.307 -8.366 9.557 1.00 0.00 5DFR
ATOM 2134 CE1 PHE 137 -13.258 -6.242 9.908 1.00 37.50 5DFR
ATOM 2135 HE1 PHE 137 -13.829 -6.297 10.823 1.00 0.00 5DFR
ATOM 2136 CZ PHE 137 -12.807 -5.001 9.441 1.00 34.30 5DFR
ATOM 2137 HZ PHE 137 -13.036 -4.101 9.994 1.00 0.00 5DFR
ATOM 2138 CD2 PHE 137 -11.793 -6.089 7.530 1.00 32.20 5DFR
ATOM 2139 HD2 PHE 137 -11.242 -6.022 6.604 1.00 0.00 5DFR
ATOM 2140 CE2 PHE 137 -12.079 -4.924 8.248 1.00 32.90 5DFR
ATOM 2141 HE2 PHE 137 -11.743 -3.965 7.883 1.00 0.00 5DFR
ATOM 2142 C PHE 137 -13.615 -8.159 5.434 1.00 31.10 5DFR
ATOM 2143 O PHE 137 -12.998 -7.941 4.397 1.00 31.40 5DFR
ATOM 2144 N SER 138 -14.765 -7.521 5.759 1.00 32.80 5DFR
ATOM 2145 HN SER 138 -15.245 -7.737 6.607 1.00 0.00 5DFR
ATOM 2146 CA SER 138 -15.354 -6.428 5.011 1.00 33.60 5DFR
ATOM 2147 HA SER 138 -14.586 -5.887 4.483 1.00 0.00 5DFR
ATOM 2148 CB SER 138 -16.489 -6.852 4.048 1.00 36.00 5DFR
ATOM 2149 HB1 SER 138 -17.044 -5.957 3.689 1.00 0.00 5DFR
ATOM 2150 HB2 SER 138 -17.204 -7.530 4.562 1.00 0.00 5DFR
ATOM 2151 OG SER 138 -15.965 -7.501 2.897 1.00 35.90 5DFR
ATOM 2152 HG1 SER 138 -15.499 -8.286 3.203 1.00 0.00 5DFR
ATOM 2153 C SER 138 -15.993 -5.533 6.039 1.00 34.80 5DFR
ATOM 2154 O SER 138 -16.641 -6.032 6.956 1.00 35.20 5DFR
ATOM 2155 N GLU 139 -15.839 -4.195 5.923 1.00 29.90 5DFR
ATOM 2156 HN GLU 139 -15.250 -3.800 5.217 1.00 0.00 5DFR
ATOM 2157 CA GLU 139 -16.444 -3.273 6.860 1.00 30.70 5DFR
ATOM 2158 HA GLU 139 -17.341 -3.714 7.273 1.00 0.00 5DFR
ATOM 2159 CB GLU 139 -15.476 -2.918 8.008 1.00 29.00 5DFR
ATOM 2160 HB1 GLU 139 -14.610 -2.344 7.612 1.00 0.00 5DFR
ATOM 2161 HB2 GLU 139 -15.080 -3.877 8.414 1.00 0.00 5DFR
ATOM 2162 CG GLU 139 -16.129 -2.152 9.173 1.00 31.70 5DFR
ATOM 2163 HG1 GLU 139 -16.961 -2.752 9.596 1.00 0.00 5DFR
ATOM 2164 HG2 GLU 139 -16.531 -1.178 8.830 1.00 0.00 5DFR
ATOM 2165 CD GLU 139 -15.086 -1.907 10.262 1.00 35.30 5DFR
ATOM 2166 OE1 GLU 139 -14.130 -1.125 10.017 1.00 35.40 5DFR
ATOM 2167 OE2 GLU 139 -15.220 -2.525 11.350 1.00 36.20 5DFR
ATOM 2168 C GLU 139 -16.838 -2.022 6.120 1.00 32.00 5DFR
ATOM 2169 O GLU 139 -15.981 -1.274 5.657 1.00 25.80 5DFR
ATOM 2170 N PHE 140 -18.162 -1.785 5.973 1.00 27.50 5DFR
ATOM 2171 HN PHE 140 -18.838 -2.376 6.402 1.00 0.00 5DFR
ATOM 2172 CA PHE 140 -18.707 -0.724 5.151 1.00 27.40 5DFR
ATOM 2173 HA PHE 140 -17.982 -0.446 4.397 1.00 0.00 5DFR
ATOM 2174 CB PHE 140 -20.044 -1.106 4.462 1.00 28.00 5DFR
ATOM 2175 HB1 PHE 140 -20.459 -0.240 3.900 1.00 0.00 5DFR
ATOM 2176 HB2 PHE 140 -20.793 -1.428 5.216 1.00 0.00 5DFR
ATOM 2177 CG PHE 140 -19.841 -2.233 3.489 1.00 19.90 5DFR
ATOM 2178 CD1 PHE 140 -19.853 -3.568 3.930 1.00 20.50 5DFR
ATOM 2179 HD1 PHE 140 -20.009 -3.788 4.976 1.00 0.00 5DFR
ATOM 2180 CE1 PHE 140 -19.658 -4.620 3.028 1.00 25.50 5DFR
ATOM 2181 HE1 PHE 140 -19.660 -5.641 3.378 1.00 0.00 5DFR
ATOM 2182 CZ PHE 140 -19.464 -4.347 1.669 1.00 20.10 5DFR
ATOM 2183 HZ PHE 140 -19.311 -5.157 0.971 1.00 0.00 5DFR
ATOM 2184 CD2 PHE 140 -19.652 -1.971 2.121 1.00 20.30 5DFR
ATOM 2185 HD2 PHE 140 -19.645 -0.951 1.766 1.00 0.00 5DFR
ATOM 2186 CE2 PHE 140 -19.467 -3.022 1.213 1.00 25.50 5DFR
ATOM 2187 HE2 PHE 140 -19.316 -2.811 0.165 1.00 0.00 5DFR
ATOM 2188 C PHE 140 -18.999 0.482 5.999 1.00 26.10 5DFR
ATOM 2189 O PHE 140 -19.491 0.371 7.121 1.00 26.80 5DFR
ATOM 2190 N HID 141 -18.706 1.677 5.452 1.00 23.40 5DFR
ATOM 2191 HN HID 141 -18.268 1.750 4.553 1.00 0.00 5DFR
ATOM 2192 CA HID 141 -18.946 2.925 6.120 1.00 21.90 5DFR
ATOM 2193 HA HID 141 -19.622 2.788 6.954 1.00 0.00 5DFR
ATOM 2194 CB HID 141 -17.644 3.580 6.587 1.00 24.10 5DFR
ATOM 2195 HB1 HID 141 -17.821 4.606 6.980 1.00 0.00 5DFR
ATOM 2196 HB2 HID 141 -16.949 3.653 5.723 1.00 0.00 5DFR
ATOM 2197 ND1 HID 141 -17.262 2.889 8.995 1.00 25.70 5DFR
ATOM 2198 HD1 HID 141 -17.917 3.520 9.410 1.00 0.00 5DFR
ATOM 2199 CG HID 141 -16.976 2.779 7.652 1.00 22.00 5DFR
ATOM 2200 CE1 HID 141 -16.481 1.983 9.632 1.00 26.90 5DFR
ATOM 2201 HE1 HID 141 -16.489 1.840 10.711 1.00 0.00 5DFR
ATOM 2202 NE2 HID 141 -15.724 1.308 8.793 1.00 26.50 5DFR
ATOM 2203 CD2 HID 141 -16.041 1.801 7.545 1.00 22.80 5DFR
ATOM 2204 HD2 HID 141 -15.561 1.394 6.664 1.00 0.00 5DFR
ATOM 2205 C HID 141 -19.566 3.887 5.164 1.00 23.20 5DFR
ATOM 2206 O HID 141 -19.295 3.874 3.963 1.00 26.30 5DFR
ATOM 2207 N ASP 142 -20.398 4.782 5.728 1.00 25.60 5DFR
ATOM 2208 HN ASP 142 -20.599 4.749 6.702 1.00 0.00 5DFR
ATOM 2209 CA ASP 142 -21.016 5.876 5.035 1.00 23.40 5DFR
ATOM 2210 HA ASP 142 -21.249 5.566 4.024 1.00 0.00 5DFR
ATOM 2211 CB ASP 142 -22.272 6.373 5.814 1.00 28.90 5DFR
ATOM 2212 HB1 ASP 142 -22.333 7.480 5.855 1.00 0.00 5DFR
ATOM 2213 HB2 ASP 142 -22.237 6.007 6.861 1.00 0.00 5DFR
ATOM 2214 CG ASP 142 -23.572 5.912 5.164 1.00 28.10 5DFR
ATOM 2215 OD1 ASP 142 -23.607 5.822 3.908 1.00 35.30 5DFR
ATOM 2216 OD2 ASP 142 -24.554 5.690 5.918 1.00 33.80 5DFR
ATOM 2217 C ASP 142 -20.043 7.023 4.941 1.00 28.00 5DFR
ATOM 2218 O ASP 142 -19.029 7.079 5.638 1.00 27.50 5DFR
ATOM 2219 N ALA 143 -20.388 8.005 4.077 1.00 25.90 5DFR
ATOM 2220 HN ALA 143 -21.201 7.915 3.507 1.00 0.00 5DFR
ATOM 2221 CA ALA 143 -19.783 9.313 4.090 1.00 25.40 5DFR
ATOM 2222 HA ALA 143 -18.711 9.213 4.201 1.00 0.00 5DFR
ATOM 2223 CB ALA 143 -20.124 10.128 2.826 1.00 28.10 5DFR
ATOM 2224 HB1 ALA 143 -21.220 10.294 2.746 1.00 0.00 5DFR
ATOM 2225 HB2 ALA 143 -19.798 9.583 1.919 1.00 0.00 5DFR
ATOM 2226 HB3 ALA 143 -19.614 11.115 2.843 1.00 0.00 5DFR
ATOM 2227 C ALA 143 -20.350 10.038 5.282 1.00 30.20 5DFR
ATOM 2228 O ALA 143 -21.457 9.737 5.726 1.00 28.10 5DFR
ATOM 2229 N ASP 144 -19.608 10.991 5.862 1.00 23.00 5DFR
ATOM 2230 HN ASP 144 -18.720 11.286 5.503 1.00 0.00 5DFR
ATOM 2231 CA ASP 144 -20.089 11.615 7.064 1.00 27.60 5DFR
ATOM 2232 HA ASP 144 -21.165 11.713 6.996 1.00 0.00 5DFR
ATOM 2233 CB ASP 144 -19.785 10.775 8.353 1.00 27.50 5DFR
ATOM 2234 HB1 ASP 144 -20.263 9.780 8.212 1.00 0.00 5DFR
ATOM 2235 HB2 ASP 144 -20.262 11.234 9.241 1.00 0.00 5DFR
ATOM 2236 CG ASP 144 -18.309 10.509 8.675 1.00 27.10 5DFR
ATOM 2237 OD1 ASP 144 -17.407 11.149 8.077 1.00 28.50 5DFR
ATOM 2238 OD2 ASP 144 -18.070 9.658 9.571 1.00 29.00 5DFR
ATOM 2239 C ASP 144 -19.595 13.027 7.114 1.00 24.50 5DFR
ATOM 2240 O ASP 144 -19.282 13.638 6.093 1.00 25.70 5DFR
ATOM 2241 N ALA 145 -19.529 13.578 8.342 1.00 23.70 5DFR
ATOM 2242 HN ALA 145 -19.783 13.041 9.141 1.00 0.00 5DFR
ATOM 2243 CA ALA 145 -19.106 14.921 8.625 1.00 26.60 5DFR
ATOM 2244 HA ALA 145 -19.732 15.598 8.059 1.00 0.00 5DFR
ATOM 2245 CB ALA 145 -19.255 15.207 10.133 1.00 25.70 5DFR
ATOM 2246 HB1 ALA 145 -18.623 14.516 10.730 1.00 0.00 5DFR
ATOM 2247 HB2 ALA 145 -20.313 15.068 10.441 1.00 0.00 5DFR
ATOM 2248 HB3 ALA 145 -18.960 16.252 10.366 1.00 0.00 5DFR
ATOM 2249 C ALA 145 -17.668 15.154 8.214 1.00 21.80 5DFR
ATOM 2250 O ALA 145 -17.304 16.267 7.845 1.00 25.90 5DFR
ATOM 2251 N GLN 146 -16.825 14.096 8.261 1.00 24.10 5DFR
ATOM 2252 HN GLN 146 -17.163 13.179 8.482 1.00 0.00 5DFR
ATOM 2253 CA GLN 146 -15.406 14.206 8.017 1.00 23.70 5DFR
ATOM 2254 HA GLN 146 -15.138 15.245 7.880 1.00 0.00 5DFR
ATOM 2255 CB GLN 146 -14.613 13.684 9.234 1.00 30.20 5DFR
ATOM 2256 HB1 GLN 146 -13.527 13.650 8.993 1.00 0.00 5DFR
ATOM 2257 HB2 GLN 146 -14.951 12.654 9.477 1.00 0.00 5DFR
ATOM 2258 CG GLN 146 -14.818 14.623 10.444 1.00 35.50 5DFR
ATOM 2259 HG1 GLN 146 -15.899 14.731 10.672 1.00 0.00 5DFR
ATOM 2260 HG2 GLN 146 -14.417 15.630 10.199 1.00 0.00 5DFR
ATOM 2261 CD GLN 146 -14.105 14.115 11.696 1.00 41.90 5DFR
ATOM 2262 OE1 GLN 146 -13.118 14.701 12.150 1.00 44.30 5DFR
ATOM 2263 NE2 GLN 146 -14.640 13.006 12.279 1.00 44.10 5DFR
ATOM 2264 HE21 GLN 146 -15.440 12.566 11.875 1.00 0.00 5DFR
ATOM 2265 HE22 GLN 146 -14.214 12.644 13.106 1.00 0.00 5DFR
ATOM 2266 C GLN 146 -14.986 13.498 6.748 1.00 22.30 5DFR
ATOM 2267 O GLN 146 -14.113 13.992 6.038 1.00 22.90 5DFR
ATOM 2268 N ASN 147 -15.577 12.327 6.422 1.00 23.00 5DFR
ATOM 2269 HN ASN 147 -16.305 11.934 6.997 1.00 0.00 5DFR
ATOM 2270 CA ASN 147 -15.181 11.529 5.277 1.00 23.70 5DFR
ATOM 2271 HA ASN 147 -14.176 11.795 4.977 1.00 0.00 5DFR
ATOM 2272 CB ASN 147 -15.235 10.012 5.564 1.00 24.60 5DFR
ATOM 2273 HB1 ASN 147 -14.973 9.434 4.651 1.00 0.00 5DFR
ATOM 2274 HB2 ASN 147 -16.252 9.712 5.895 1.00 0.00 5DFR
ATOM 2275 CG ASN 147 -14.211 9.670 6.647 1.00 23.60 5DFR
ATOM 2276 OD1 ASN 147 -13.052 9.373 6.340 1.00 22.80 5DFR
ATOM 2277 ND2 ASN 147 -14.650 9.712 7.937 1.00 26.20 5DFR
ATOM 2278 HD21 ASN 147 -15.595 9.993 8.133 1.00 0.00 5DFR
ATOM 2279 HD22 ASN 147 -14.018 9.493 8.678 1.00 0.00 5DFR
ATOM 2280 C ASN 147 -16.109 11.815 4.128 1.00 25.90 5DFR
ATOM 2281 O ASN 147 -17.319 11.634 4.230 1.00 21.20 5DFR
ATOM 2282 N SER 148 -15.549 12.274 2.987 1.00 20.20 5DFR
ATOM 2283 HN SER 148 -14.559 12.383 2.906 1.00 0.00 5DFR
ATOM 2284 CA SER 148 -16.318 12.797 1.875 1.00 17.40 5DFR
ATOM 2285 HA SER 148 -17.099 13.422 2.285 1.00 0.00 5DFR
ATOM 2286 CB SER 148 -15.447 13.693 0.954 1.00 18.00 5DFR
ATOM 2287 HB1 SER 148 -15.133 14.587 1.537 1.00 0.00 5DFR
ATOM 2288 HB2 SER 148 -16.040 14.046 0.081 1.00 0.00 5DFR
ATOM 2289 OG SER 148 -14.268 13.033 0.495 1.00 20.10 5DFR
ATOM 2290 HG1 SER 148 -13.824 13.676 -0.067 1.00 0.00 5DFR
ATOM 2291 C SER 148 -17.007 11.746 1.030 1.00 17.30 5DFR
ATOM 2292 O SER 148 -17.885 12.079 0.236 1.00 22.50 5DFR
ATOM 2293 N HID 149 -16.631 10.457 1.174 1.00 18.80 5DFR
ATOM 2294 HN HID 149 -15.960 10.187 1.859 1.00 0.00 5DFR
ATOM 2295 CA HID 149 -17.203 9.389 0.385 1.00 16.80 5DFR
ATOM 2296 HA HID 149 -18.143 9.705 -0.048 1.00 0.00 5DFR
ATOM 2297 CB HID 149 -16.260 8.871 -0.728 1.00 20.30 5DFR
ATOM 2298 HB1 HID 149 -16.743 8.036 -1.281 1.00 0.00 5DFR
ATOM 2299 HB2 HID 149 -15.314 8.490 -0.287 1.00 0.00 5DFR
ATOM 2300 ND1 HID 149 -15.014 10.941 -1.520 1.00 22.20 5DFR
ATOM 2301 HD1 HID 149 -14.513 11.111 -0.668 1.00 0.00 5DFR
ATOM 2302 CG HID 149 -15.933 9.937 -1.729 1.00 24.10 5DFR
ATOM 2303 CE1 HID 149 -15.075 11.760 -2.597 1.00 22.70 5DFR
ATOM 2304 HE1 HID 149 -14.464 12.656 -2.698 1.00 0.00 5DFR
ATOM 2305 NE2 HID 149 -15.963 11.355 -3.479 1.00 23.90 5DFR
ATOM 2306 CD2 HID 149 -16.508 10.208 -2.931 1.00 23.40 5DFR
ATOM 2307 HD2 HID 149 -17.305 9.693 -3.450 1.00 0.00 5DFR
ATOM 2308 C HID 149 -17.485 8.247 1.304 1.00 18.60 5DFR
ATOM 2309 O HID 149 -16.966 8.187 2.416 1.00 20.80 5DFR
ATOM 2310 N SER 150 -18.315 7.293 0.829 1.00 22.20 5DFR
ATOM 2311 HN SER 150 -18.755 7.371 -0.064 1.00 0.00 5DFR
ATOM 2312 CA SER 150 -18.520 6.017 1.465 1.00 22.70 5DFR
ATOM 2313 HA SER 150 -18.522 6.151 2.538 1.00 0.00 5DFR
ATOM 2314 CB SER 150 -19.853 5.351 1.033 1.00 20.00 5DFR
ATOM 2315 HB1 SER 150 -20.696 5.921 1.481 1.00 0.00 5DFR
ATOM 2316 HB2 SER 150 -19.907 4.304 1.403 1.00 0.00 5DFR
ATOM 2317 OG SER 150 -20.007 5.373 -0.385 1.00 20.00 5DFR
ATOM 2318 HG1 SER 150 -20.835 4.928 -0.586 1.00 0.00 5DFR
ATOM 2319 C SER 150 -17.349 5.138 1.099 1.00 19.10 5DFR
ATOM 2320 O SER 150 -16.741 5.294 0.039 1.00 20.80 5DFR
ATOM 2321 N TYR 151 -16.970 4.218 2.005 1.00 19.00 5DFR
ATOM 2322 HN TYR 151 -17.484 4.053 2.848 1.00 0.00 5DFR
ATOM 2323 CA TYR 151 -15.775 3.433 1.816 1.00 19.10 5DFR
ATOM 2324 HA TYR 151 -15.678 3.228 0.762 1.00 0.00 5DFR
ATOM 2325 CB TYR 151 -14.460 4.118 2.311 1.00 19.90 5DFR
ATOM 2326 HB1 TYR 151 -14.267 5.010 1.678 1.00 0.00 5DFR
ATOM 2327 HB2 TYR 151 -13.593 3.433 2.209 1.00 0.00 5DFR
ATOM 2328 CG TYR 151 -14.552 4.586 3.744 1.00 24.60 5DFR
ATOM 2329 CD1 TYR 151 -15.170 5.811 4.040 1.00 23.10 5DFR
ATOM 2330 HD1 TYR 151 -15.528 6.427 3.232 1.00 0.00 5DFR
ATOM 2331 CE1 TYR 151 -15.377 6.213 5.363 1.00 26.80 5DFR
ATOM 2332 HE1 TYR 151 -15.910 7.130 5.565 1.00 0.00 5DFR
ATOM 2333 CZ TYR 151 -14.928 5.404 6.411 1.00 23.70 5DFR
ATOM 2334 OH TYR 151 -15.209 5.765 7.747 1.00 22.60 5DFR
ATOM 2335 HH TYR 151 -15.722 6.577 7.733 1.00 0.00 5DFR
ATOM 2336 CD2 TYR 151 -14.073 3.795 4.803 1.00 21.20 5DFR
ATOM 2337 HD2 TYR 151 -13.593 2.849 4.597 1.00 0.00 5DFR
ATOM 2338 CE2 TYR 151 -14.255 4.207 6.131 1.00 22.00 5DFR
ATOM 2339 HE2 TYR 151 -13.925 3.580 6.944 1.00 0.00 5DFR
ATOM 2340 C TYR 151 -15.975 2.106 2.486 1.00 23.50 5DFR
ATOM 2341 O TYR 151 -16.846 1.952 3.338 1.00 23.50 5DFR
ATOM 2342 N CYS 152 -15.167 1.105 2.087 1.00 20.20 5DFR
ATOM 2343 HN CYS 152 -14.509 1.243 1.346 1.00 0.00 5DFR
ATOM 2344 CA CYS 152 -15.221 -0.217 2.652 1.00 23.50 5DFR
ATOM 2345 HA CYS 152 -15.731 -0.181 3.601 1.00 0.00 5DFR
ATOM 2346 CB CYS 152 -15.923 -1.229 1.706 1.00 25.90 5DFR
ATOM 2347 HB1 CYS 152 -15.368 -1.275 0.744 1.00 0.00 5DFR
ATOM 2348 HB2 CYS 152 -16.931 -0.821 1.473 1.00 0.00 5DFR
ATOM 2349 SG CYS 152 -16.110 -2.909 2.409 1.00 36.00 5DFR
ATOM 2350 HG1 CYS 152 -14.810 -3.148 2.526 1.00 0.00 5DFR
ATOM 2351 C CYS 152 -13.808 -0.666 2.882 1.00 20.90 5DFR
ATOM 2352 O CYS 152 -12.978 -0.576 1.983 1.00 26.30 5DFR
ATOM 2353 N PHE 153 -13.513 -1.196 4.088 1.00 21.10 5DFR
ATOM 2354 HN PHE 153 -14.204 -1.234 4.813 1.00 0.00 5DFR
ATOM 2355 CA PHE 153 -12.244 -1.820 4.387 1.00 20.20 5DFR
ATOM 2356 HA PHE 153 -11.473 -1.422 3.742 1.00 0.00 5DFR
ATOM 2357 CB PHE 153 -11.840 -1.683 5.874 1.00 19.10 5DFR
ATOM 2358 HB1 PHE 153 -10.882 -2.207 6.069 1.00 0.00 5DFR
ATOM 2359 HB2 PHE 153 -12.628 -2.111 6.532 1.00 0.00 5DFR
ATOM 2360 CG PHE 153 -11.639 -0.242 6.237 1.00 21.20 5DFR
ATOM 2361 CD1 PHE 153 -10.767 0.566 5.491 1.00 23.00 5DFR
ATOM 2362 HD1 PHE 153 -10.219 0.151 4.658 1.00 0.00 5DFR
ATOM 2363 CE1 PHE 153 -10.587 1.914 5.819 1.00 22.30 5DFR
ATOM 2364 HE1 PHE 153 -9.915 2.526 5.234 1.00 0.00 5DFR
ATOM 2365 CZ PHE 153 -11.256 2.459 6.920 1.00 21.20 5DFR
ATOM 2366 HZ PHE 153 -11.112 3.497 7.180 1.00 0.00 5DFR
ATOM 2367 CD2 PHE 153 -12.307 0.316 7.340 1.00 19.80 5DFR
ATOM 2368 HD2 PHE 153 -12.981 -0.292 7.926 1.00 0.00 5DFR
ATOM 2369 CE2 PHE 153 -12.111 1.657 7.686 1.00 22.30 5DFR
ATOM 2370 HE2 PHE 153 -12.634 2.074 8.535 1.00 0.00 5DFR
ATOM 2371 C PHE 153 -12.385 -3.288 4.112 1.00 22.70 5DFR
ATOM 2372 O PHE 153 -13.358 -3.895 4.543 1.00 25.40 5DFR
ATOM 2373 N GLU 154 -11.428 -3.894 3.382 1.00 27.00 5DFR
ATOM 2374 HN GLU 154 -10.663 -3.378 2.987 1.00 0.00 5DFR
ATOM 2375 CA GLU 154 -11.463 -5.306 3.089 1.00 26.40 5DFR
ATOM 2376 HA GLU 154 -12.142 -5.797 3.768 1.00 0.00 5DFR
ATOM 2377 CB GLU 154 -11.893 -5.598 1.631 1.00 29.50 5DFR
ATOM 2378 HB1 GLU 154 -11.082 -5.295 0.933 1.00 0.00 5DFR
ATOM 2379 HB2 GLU 154 -12.783 -4.971 1.395 1.00 0.00 5DFR
ATOM 2380 CG GLU 154 -12.282 -7.073 1.399 1.00 35.20 5DFR
ATOM 2381 HG1 GLU 154 -13.201 -7.297 1.982 1.00 0.00 5DFR
ATOM 2382 HG2 GLU 154 -11.474 -7.751 1.747 1.00 0.00 5DFR
ATOM 2383 CD GLU 154 -12.557 -7.403 -0.065 1.00 42.50 5DFR
ATOM 2384 OE1 GLU 154 -13.035 -8.545 -0.305 1.00 21.85 5DFR
ATOM 2385 OE2 GLU 154 -12.281 -6.557 -0.953 1.00 19.55 5DFR
ATOM 2386 C GLU 154 -10.087 -5.867 3.316 1.00 27.50 5DFR
ATOM 2387 O GLU 154 -9.092 -5.239 2.961 1.00 22.10 5DFR
ATOM 2388 N ILE 155 -9.994 -7.075 3.918 1.00 25.90 5DFR
ATOM 2389 HN ILE 155 -10.815 -7.570 4.200 1.00 0.00 5DFR
ATOM 2390 CA ILE 155 -8.742 -7.794 4.044 1.00 26.60 5DFR
ATOM 2391 HA ILE 155 -7.964 -7.247 3.540 1.00 0.00 5DFR
ATOM 2392 CB ILE 155 -8.290 -8.054 5.479 1.00 24.30 5DFR
ATOM 2393 HB ILE 155 -9.071 -8.645 6.007 1.00 0.00 5DFR
ATOM 2394 CG2 ILE 155 -6.978 -8.875 5.498 1.00 25.80 5DFR
ATOM 2395 HG21 ILE 155 -6.161 -8.312 4.999 1.00 0.00 5DFR
ATOM 2396 HG22 ILE 155 -7.096 -9.857 4.997 1.00 0.00 5DFR
ATOM 2397 HG23 ILE 155 -6.679 -9.083 6.544 1.00 0.00 5DFR
ATOM 2398 CG1 ILE 155 -8.113 -6.710 6.226 1.00 23.30 5DFR
ATOM 2399 HG11 ILE 155 -9.047 -6.116 6.138 1.00 0.00 5DFR
ATOM 2400 HG12 ILE 155 -7.303 -6.130 5.731 1.00 0.00 5DFR
ATOM 2401 CD ILE 155 -7.789 -6.867 7.716 1.00 23.00 5DFR
ATOM 2402 HD1 ILE 155 -6.810 -7.369 7.861 1.00 0.00 5DFR
ATOM 2403 HD2 ILE 155 -8.577 -7.467 8.221 1.00 0.00 5DFR
ATOM 2404 HD3 ILE 155 -7.736 -5.873 8.207 1.00 0.00 5DFR
ATOM 2405 C ILE 155 -8.947 -9.093 3.319 1.00 30.80 5DFR
ATOM 2406 O ILE 155 -9.956 -9.772 3.516 1.00 32.00 5DFR
ATOM 2407 N LEU 156 -7.981 -9.460 2.448 1.00 31.50 5DFR
ATOM 2408 HN LEU 156 -7.173 -8.886 2.310 1.00 0.00 5DFR
ATOM 2409 CA LEU 156 -8.015 -10.702 1.723 1.00 27.90 5DFR
ATOM 2410 HA LEU 156 -8.852 -11.292 2.063 1.00 0.00 5DFR
ATOM 2411 CB LEU 156 -8.114 -10.545 0.188 1.00 31.00 5DFR
ATOM 2412 HB1 LEU 156 -8.218 -11.568 -0.234 1.00 0.00 5DFR
ATOM 2413 HB2 LEU 156 -7.185 -10.099 -0.226 1.00 0.00 5DFR
ATOM 2414 CG LEU 156 -9.326 -9.715 -0.292 1.00 33.60 5DFR
ATOM 2415 HG LEU 156 -10.127 -9.795 0.480 1.00 0.00 5DFR
ATOM 2416 CD1 LEU 156 -8.979 -8.226 -0.467 1.00 41.90 5DFR
ATOM 2417 HD11 LEU 156 -8.182 -8.103 -1.229 1.00 0.00 5DFR
ATOM 2418 HD12 LEU 156 -8.633 -7.778 0.486 1.00 0.00 5DFR
ATOM 2419 HD13 LEU 156 -9.875 -7.665 -0.809 1.00 0.00 5DFR
ATOM 2420 CD2 LEU 156 -9.909 -10.285 -1.597 1.00 39.70 5DFR
ATOM 2421 HD21 LEU 156 -10.209 -11.345 -1.458 1.00 0.00 5DFR
ATOM 2422 HD22 LEU 156 -9.158 -10.228 -2.413 1.00 0.00 5DFR
ATOM 2423 HD23 LEU 156 -10.806 -9.702 -1.898 1.00 0.00 5DFR
ATOM 2424 C LEU 156 -6.759 -11.460 2.038 1.00 31.00 5DFR
ATOM 2425 O LEU 156 -5.695 -10.865 2.190 1.00 30.50 5DFR
ATOM 2426 N GLU 157 -6.865 -12.802 2.140 1.00 32.50 5DFR
ATOM 2427 HN GLU 157 -7.753 -13.252 2.032 1.00 0.00 5DFR
ATOM 2428 CA GLU 157 -5.744 -13.682 2.370 1.00 38.00 5DFR
ATOM 2429 HA GLU 157 -4.827 -13.112 2.410 1.00 0.00 5DFR
ATOM 2430 CB GLU 157 -5.877 -14.501 3.673 1.00 41.80 5DFR
ATOM 2431 HB1 GLU 157 -5.004 -15.187 3.761 1.00 0.00 5DFR
ATOM 2432 HB2 GLU 157 -6.801 -15.120 3.644 1.00 0.00 5DFR
ATOM 2433 CG GLU 157 -5.917 -13.588 4.915 1.00 49.80 5DFR
ATOM 2434 HG1 GLU 157 -6.848 -12.985 4.916 1.00 0.00 5DFR
ATOM 2435 HG2 GLU 157 -5.049 -12.896 4.881 1.00 0.00 5DFR
ATOM 2436 CD GLU 157 -5.839 -14.365 6.229 1.00 53.70 5DFR
ATOM 2437 OE1 GLU 157 -5.803 -15.622 6.201 1.00 57.50 5DFR
ATOM 2438 OE2 GLU 157 -5.800 -13.680 7.287 1.00 55.50 5DFR
ATOM 2439 C GLU 157 -5.658 -14.622 1.201 1.00 39.40 5DFR
ATOM 2440 O GLU 157 -6.673 -15.032 0.644 1.00 41.20 5DFR
ATOM 2441 N ARG 158 -4.422 -14.965 0.784 1.00 42.70 5DFR
ATOM 2442 HN ARG 158 -3.615 -14.609 1.258 1.00 0.00 5DFR
ATOM 2443 CA ARG 158 -4.146 -15.813 -0.355 1.00 42.50 5DFR
ATOM 2444 HA ARG 158 -4.745 -15.475 -1.189 1.00 0.00 5DFR
ATOM 2445 CB ARG 158 -2.633 -15.724 -0.708 1.00 41.10 5DFR
ATOM 2446 HB1 ARG 158 -2.053 -16.121 0.157 1.00 0.00 5DFR
ATOM 2447 HB2 ARG 158 -2.354 -14.654 -0.822 1.00 0.00 5DFR
ATOM 2448 CG ARG 158 -2.195 -16.485 -1.971 1.00 41.50 5DFR
ATOM 2449 HG1 ARG 158 -2.749 -17.450 -2.014 1.00 0.00 5DFR
ATOM 2450 HG2 ARG 158 -1.117 -16.749 -1.883 1.00 0.00 5DFR
ATOM 2451 CD ARG 158 -2.429 -15.739 -3.292 1.00 48.20 5DFR
ATOM 2452 HD1 ARG 158 -3.376 -15.156 -3.273 1.00 0.00 5DFR
ATOM 2453 HD2 ARG 158 -2.473 -16.491 -4.113 1.00 0.00 5DFR
ATOM 2454 NE ARG 158 -1.270 -14.815 -3.528 1.00 52.40 5DFR
ATOM 2455 HE ARG 158 -0.754 -14.469 -2.741 1.00 0.00 5DFR
ATOM 2456 CZ ARG 158 -0.858 -14.440 -4.766 1.00 50.90 5DFR
ATOM 2457 NH1 ARG 158 -1.498 -14.837 -5.890 1.00 51.40 5DFR
ATOM 2458 HH11 ARG 158 -2.288 -15.444 -5.825 1.00 0.00 5DFR
ATOM 2459 HH12 ARG 158 -1.150 -14.573 -6.784 1.00 0.00 5DFR
ATOM 2460 NH2 ARG 158 0.220 -13.638 -4.869 1.00 56.00 5DFR
ATOM 2461 HH21 ARG 158 0.667 -13.303 -4.040 1.00 0.00 5DFR
ATOM 2462 HH22 ARG 158 0.500 -13.281 -5.754 1.00 0.00 5DFR
ATOM 2463 C ARG 158 -4.513 -17.248 -0.015 1.00 44.50 5DFR
ATOM 2464 O ARG 158 -3.946 -17.818 0.916 1.00 43.90 5DFR
ATOM 2465 N ARG 159 -5.482 -17.854 -0.750 1.00 49.80 5DFR
ATOM 2466 HN ARG 159 -5.902 -17.394 -1.533 1.00 0.00 5DFR
ATOM 2467 CA ARG 159 -5.858 -19.248 -0.564 1.00 58.70 5DFR
ATOM 2468 HA ARG 159 -5.532 -19.560 0.418 1.00 0.00 5DFR
ATOM 2469 CB ARG 159 -7.396 -19.525 -0.616 1.00 57.00 5DFR
ATOM 2470 HB1 ARG 159 -7.884 -18.906 0.168 1.00 0.00 5DFR
ATOM 2471 HB2 ARG 159 -7.557 -20.592 -0.344 1.00 0.00 5DFR
ATOM 2472 CG ARG 159 -8.101 -19.262 -1.964 1.00 58.60 5DFR
ATOM 2473 HG1 ARG 159 -7.567 -19.788 -2.785 1.00 0.00 5DFR
ATOM 2474 HG2 ARG 159 -8.031 -18.170 -2.169 1.00 0.00 5DFR
ATOM 2475 CD ARG 159 -9.592 -19.655 -1.999 1.00 52.75 5DFR
ATOM 2476 HD1 ARG 159 -10.085 -19.189 -2.881 1.00 0.00 5DFR
ATOM 2477 HD2 ARG 159 -10.098 -19.278 -1.083 1.00 0.00 5DFR
ATOM 2478 NE ARG 159 -9.776 -21.155 -2.058 1.00 55.48 5DFR
ATOM 2479 HE ARG 159 -9.941 -21.635 -1.200 1.00 0.00 5DFR
ATOM 2480 CZ ARG 159 -9.980 -21.840 -3.216 1.00 55.67 5DFR
ATOM 2481 NH1 ARG 159 -9.680 -21.311 -4.423 1.00 56.11 5DFR
ATOM 2482 HH11 ARG 159 -9.234 -20.415 -4.496 1.00 0.00 5DFR
ATOM 2483 HH12 ARG 159 -9.853 -21.825 -5.258 1.00 0.00 5DFR
ATOM 2484 NH2 ARG 159 -10.514 -23.086 -3.169 1.00 54.20 5DFR
ATOM 2485 HH21 ARG 159 -10.745 -23.492 -2.290 1.00 0.00 5DFR
ATOM 2486 HH22 ARG 159 -10.668 -23.585 -4.018 1.00 0.00 5DFR
ATOM 2487 C ARG 159 -5.097 -20.133 -1.578 1.00 62.30 5DFR
ATOM 2488 OT1 ARG 159 -5.646 -21.194 -1.982 1.00 64.50 5DFR
ATOM 2489 OT2 ARG 159 -3.942 -19.776 -1.936 1.00 67.20 5DFR
END
examples/5dfr_solv-cube_equil.pdb 0 → 100644
View file @ 6160b726
This source diff could not be displayed because it is too large. You can view the blob instead.
examples/benchmark.py 0 → 100644
View file @ 6160b726
from __future__ import print_function
import simtk.openmm.app as app
import simtk.openmm as mm
import simtk.unit as unit
import sys
from datetime import datetime
from optparse import OptionParser
def timeIntegration(context, steps):
"""Integrate a Context for a specified number of steps, then return how many seconds it took."""
context.getIntegrator().step(5) # Make sure everything is fully initialized
context.getState(getEnergy=True)
start = datetime.now()
context.getIntegrator().step(steps)
context.getState(getEnergy=True)
end = datetime.now()
elapsed = end -start
return elapsed.seconds + elapsed.microseconds*1e-6
def runOneTest(testName, options):
"""Perform a single benchmarking simulation."""
explicit = (testName in ('rf', 'pme', 'amoebapme'))
amoeba = (testName in ('amoebagk', 'amoebapme'))
hydrogenMass = None
print()
if amoeba:
print('Test: %s (epsilon=%g)' % (testName, options.epsilon))
elif testName == 'pme':
print('Test: pme (cutoff=%g)' % options.cutoff)
else:
print('Test: %s' % testName)
platform = mm.Platform.getPlatformByName(options.platform)
# Create the System.
if amoeba:
constraints = None
epsilon = float(options.epsilon)
if epsilon == 0:
polarization = 'direct'
else:
polarization = 'mutual'
if explicit:
ff = app.ForceField('amoeba2009.xml')
pdb = app.PDBFile('5dfr_solv-cube_equil.pdb')
cutoff = 0.7*unit.nanometers
vdwCutoff = 0.9*unit.nanometers
system = ff.createSystem(pdb.topology, nonbondedMethod=app.PME, nonbondedCutoff=cutoff, vdwCutoff=vdwCutoff, constraints=constraints, ewaldErrorTolerance=0.00075, mutualInducedTargetEpsilon=epsilon, polarization=polarization)
else:
ff = app.ForceField('amoeba2009.xml', 'amoeba2009_gk.xml')
pdb = app.PDBFile('5dfr_minimized.pdb')
cutoff = 2.0*unit.nanometers
vdwCutoff = 1.2*unit.nanometers
system = ff.createSystem(pdb.topology, nonbondedMethod=app.NoCutoff, constraints=constraints, mutualInducedTargetEpsilon=epsilon, polarization=polarization)
dt = 0.001*unit.picoseconds
else:
if explicit:
ff = app.ForceField('amber99sb.xml', 'tip3p.xml')
pdb = app.PDBFile('5dfr_solv-cube_equil.pdb')
if testName == 'pme':
method = app.PME
cutoff = options.cutoff
else:
method = app.CutoffPeriodic
cutoff = 1*unit.nanometers
else:
ff = app.ForceField('amber99sb.xml', 'amber99_obc.xml')
pdb = app.PDBFile('5dfr_minimized.pdb')
method = app.CutoffNonPeriodic
cutoff = 2*unit.nanometers
if options.heavy:
dt = 0.005*unit.picoseconds
constraints = app.AllBonds
hydrogenMass = 4*unit.amu
else:
dt = 0.002*unit.picoseconds
constraints = app.HBonds
hydrogenMass = None
system = ff.createSystem(pdb.topology, nonbondedMethod=method, nonbondedCutoff=cutoff, constraints=constraints, hydrogenMass=hydrogenMass)
print('Step Size: %g fs' % dt.value_in_unit(unit.femtoseconds))
properties = {}
if options.device is not None:
if platform.getName() == 'CUDA':
properties['CudaDeviceIndex'] = options.device
elif platform.getName() == 'OpenCL':
properties['OpenCLDeviceIndex'] = options.device
if options.precision is not None:
if platform.getName() == 'CUDA':
properties['CudaPrecision'] = options.precision
elif platform.getName() == 'OpenCL':
properties['OpenCLPrecision'] = options.device
# Run the simulation.
integ = mm.LangevinIntegrator(300*unit.kelvin, 91*(1/unit.picoseconds), dt)
integ.setConstraintTolerance(1e-5)
if len(properties) > 0:
context = mm.Context(system, integ, platform, properties)
else:
context = mm.Context(system, integ, platform)
context.setPositions(pdb.positions)
context.setVelocitiesToTemperature(300*unit.kelvin)
steps = 20
while True:
time = timeIntegration(context, steps)
if time >= 0.5*options.seconds:
break
if time < 0.5:
steps = int(steps*1.0/time) # Integrate enough steps to get a reasonable estimate for how many we'll need.
else:
steps = int(steps*options.seconds/time)
print('Integrated %d steps in %g seconds' % (steps, time))
print('%g ns/day' % (dt*steps*86400/time).value_in_unit(unit.nanoseconds))
# Parse the command line options.
parser = OptionParser()
platformNames = [mm.Platform.getPlatform(i).getName() for i in range(mm.Platform.getNumPlatforms())]
parser.add_option('--platform', dest='platform', choices=platformNames, help='name of the platform to benchmark')
parser.add_option('--test', dest='test', choices=('gbsa', 'rf', 'pme', 'amoebagk', 'amoebapme'), help='the test to perform: gbsa, rf, pme, amoebagk, or amoebapme [default: all]')
parser.add_option('--pme-cutoff', default='0.9', dest='cutoff', type='float', help='direct space cutoff for PME in nm [default: 0.9]')
parser.add_option('--seconds', default='60', dest='seconds', type='float', help='target simulation length in seconds [default: 60]')
parser.add_option('--mutual-epsilon', default='1e-4', dest='epsilon', type='float', help='mutual induced epsilon for AMOEBA [default: 1e-4]')
parser.add_option('--heavy-hydrogens', action='store_true', default=False, dest='heavy', help='repartition mass to allow a larger time step')
parser.add_option('--device', default=None, dest='device', help='device index for CUDA or OpenCL')
parser.add_option('--precision', default='single', dest='precision', choices=('single', 'mixed', 'double'), help='precision mode for CUDA or OpenCL: single, mixed, or double [default: single]')
(options, args) = parser.parse_args()
if len(args) > 0:
parser.error('Unknown argument: '+args[0])
if options.platform is None:
parser.error('No platform specified')
print('Platform:', options.platform)
if options.platform in ('CUDA', 'OpenCL'):
print('Precision:', options.precision)
if options.device is not None:
print('Device:', options.device)
# Run the simulations.
if options.test is None:
for test in ('gbsa', 'rf', 'pme', 'amoebagk', 'amoebapme'):
try:
runOneTest(test, options)
except Exception as ex:
print('Test failed: %s' % ex.message)
else:
runOneTest(options.test, options)
openmmapi/include/openmm/State.h
View file @ 6160b726
......@@ -34,6 +34,7 @@
#include "Vec3.h"
#include <map>
#include <string>
#include <vector>
#include "internal/windowsExport.h"
......
openmmapi/include/openmm/internal/vectorize.h
View file @ 6160b726
......@@ -160,6 +160,21 @@ public:
ivec4 operator==(ivec4 other) const {
return _mm_cmpeq_epi32(val, other);
}
ivec4 operator!=(ivec4 other) const {
return _mm_xor_si128(*this==other, _mm_set1_epi32(0xFFFFFFFF));
}
ivec4 operator>(ivec4 other) const {
return _mm_cmpgt_epi32(val, other);
}
ivec4 operator<(ivec4 other) const {
return _mm_cmplt_epi32(val, other);
}
ivec4 operator>=(ivec4 other) const {
return _mm_xor_si128(_mm_cmplt_epi32(val, other), _mm_set1_epi32(0xFFFFFFFF));
}
ivec4 operator<=(ivec4 other) const {
return _mm_xor_si128(_mm_cmpgt_epi32(val, other), _mm_set1_epi32(0xFFFFFFFF));
}
operator fvec4() const;
};
......@@ -230,6 +245,10 @@ static inline ivec4 abs(ivec4 v) {
return ivec4(_mm_abs_epi32(v.val));
}
static inline bool any(ivec4 v) {
return !_mm_test_all_zeros(v, _mm_set1_epi32(0xFFFFFFFF));
}
// Mathematical operators involving a scalar and a vector.
static inline fvec4 operator+(float v1, fvec4 v2) {
......
platforms/cpu/include/CpuGBSAOBCForce.h 0 → 100644
View file @ 6160b726
/* Portions copyright (c) 2006-2013 Stanford University and Simbios.
* Contributors: Pande Group
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to deal in the Software without restriction, including
* without limitation the rights to use, copy, modify, merge, publish,
* distribute, sublicense, and/or sell copies of the Software, and to
* permit persons to whom the Software is furnished to do so, subject
* to the following conditions:
*
* The above copyright notice and this permission notice shall be included
* in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
* OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
* LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
* OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*/
#ifndef OPENMM_CPU_GBSAOBC_FORCE_H__
#define OPENMM_CPU_GBSAOBC_FORCE_H__
#include "openmm/internal/ThreadPool.h"
#include "openmm/internal/vectorize.h"
#include <set>
#include <utility>
#include <vector>
namespace OpenMM {
class CpuGBSAOBCForce {
public:
class ComputeTask;
CpuGBSAOBCForce();
/**
* Set the force to use a cutoff.
*
* @param distance the cutoff distance
*/
void setUseCutoff(float distance);
/**
*
* Set the force to use periodic boundary conditions. This requires that a cutoff has
* already been set, and the smallest side of the periodic box is at least twice the cutoff
* distance.
*
* @param boxSize the X, Y, and Z widths of the periodic box
*/
void setPeriodic(float* periodicBoxSize);
/**
* Set the solute dielectric constant.
*/
void setSoluteDielectric(float dielectric);
/**
* Set the solvent dielectric constant.
*/
void setSolventDielectric(float dielectric);
/**
* Get the per-particle parameters (offset radius, scaled radius).
*/
const std::vector<std::pair<float, float> >& getParticleParameters() const;
/**
* Set the per-particle parameters (offset radius, scaled radius).
*/
void setParticleParameters(const std::vector<std::pair<float, float> >& params);
/**
*
* Calculate LJ Coulomb pair ixn
*
* @param posq atom coordinates and charges
* @param forces force array (forces added)
* @param totalEnergy total energy
* @param threads the thread pool to use
*/
void computeForce(const std::vector<float>& posq, std::vector<std::vector<float> >& threadForce, double* totalEnergy, ThreadPool& threads);
/**
* This routine contains the code executed by each thread.
*/
void threadComputeForce(ThreadPool& threads, int threadIndex);
private:
bool cutoff;
bool periodic;
float periodicBoxSize[3];
float cutoffDistance, soluteDielectric, solventDielectric;
std::vector<std::pair<float, float> > particleParams;
std::vector<float> bornRadii;
std::vector<std::vector<float> > threadBornForces;
std::vector<float> obcChain;
std::vector<double> threadEnergy;
std::vector<float> logTable;
float logDX, logDXInv;
// The following variables are used to make information accessible to the individual threads.
float const* posq;
std::vector<std::vector<float> >* threadForce;
bool includeEnergy;
static const int NUM_TABLE_POINTS;
/**
* Compute the displacement and squared distance between a collection of points, optionally using
* periodic boundary conditions.
*/
void getDeltaR(const fvec4& posI, const fvec4& x, const fvec4& y, const fvec4& z, fvec4& dx, fvec4& dy, fvec4& dz, fvec4& r2, bool periodic, const fvec4& boxSize, const fvec4& invBoxSize) const;
/**
* Evaluate log(x) using a lookup table for speed.
*/
fvec4 fastLog(fvec4 x);
};
} // namespace OpenMM
// ---------------------------------------------------------------------------------------
#endif // OPENMM_CPU_GBSAOBC_FORCE_H__
platforms/cpu/include/CpuKernels.h
View file @ 6160b726
......@@ -32,22 +32,64 @@
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "CpuPlatform.h"
#include "CpuGBSAOBCForce.h"
#include "CpuNeighborList.h"
#include "CpuNonbondedForce.h"
#include "CpuPlatform.h"
#include "openmm/kernels.h"
#include "openmm/System.h"
#include "openmm/internal/ThreadPool.h"
namespace OpenMM {
/**
* This kernel is invoked at the beginning and end of force and energy computations. It gives the
* Platform a chance to clear buffers and do other initialization at the beginning, and to do any
* necessary work at the end to determine the final results.
*/
class CpuCalcForcesAndEnergyKernel : public CalcForcesAndEnergyKernel {
public:
CpuCalcForcesAndEnergyKernel(std::string name, const Platform& platform, CpuPlatform::PlatformData& data, ContextImpl& context);
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
*/
void initialize(const System& system);
/**
* This is called at the beginning of each force/energy computation, before calcForcesAndEnergy() has been called on
* any ForceImpl.
*
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
*/
void beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
/**
* This is called at the end of each force/energy computation, after calcForcesAndEnergy() has been called on
* every ForceImpl.
*
* @param context the context in which to execute this kernel
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
* @return the potential energy of the system. This value is added to all values returned by ForceImpls'
* calcForcesAndEnergy() methods. That is, each force kernel may <i>either</i> return its contribution to the
* energy directly, <i>or</i> add it to an internal buffer so that it will be included here.
*/
double finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups);
private:
CpuPlatform::PlatformData& data;
Kernel referenceKernel;
};
/**
* This kernel is invoked by NonbondedForce to calculate the forces acting on the system.
*/
class CpuCalcNonbondedForceKernel : public CalcNonbondedForceKernel {
public:
CpuCalcNonbondedForceKernel(std::string name, const Platform& platform) : CalcNonbondedForceKernel(name, platform),
bonded14IndexArray(NULL), bonded14ParamArray(NULL), hasInitializedPme(false) {
CpuCalcNonbondedForceKernel(std::string name, const Platform& platform, CpuPlatform::PlatformData& data) : CalcNonbondedForceKernel(name, platform),
data(data), bonded14IndexArray(NULL), bonded14ParamArray(NULL), hasInitializedPme(false) {
}
~CpuCalcNonbondedForceKernel();
/**
......@@ -77,6 +119,7 @@ public:
void copyParametersToContext(ContextImpl& context, const NonbondedForce& force);
private:
class PmeIO;
CpuPlatform::PlatformData& data;
int numParticles, num14;
int **bonded14IndexArray;
double **bonded14ParamArray;
......@@ -85,16 +128,51 @@ private:
bool useSwitchingFunction, useOptimizedPme, hasInitializedPme;
std::vector<std::set<int> > exclusions;
std::vector<std::pair<float, float> > particleParams;
std::vector<float> posq;
std::vector<float> forces;
std::vector<RealVec> lastPositions;
NonbondedMethod nonbondedMethod;
CpuNeighborList neighborList;
CpuNonbondedForce nonbonded;
ThreadPool threads;
Kernel optimizedPme;
};
/**
* This kernel is invoked by GBSAOBCForce to calculate the forces acting on the system.
*/
class CpuCalcGBSAOBCForceKernel : public CalcGBSAOBCForceKernel {
public:
CpuCalcGBSAOBCForceKernel(std::string name, const Platform& platform, CpuPlatform::PlatformData& data) : CalcGBSAOBCForceKernel(name, platform),
data(data) {
}
~CpuCalcGBSAOBCForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the GBSAOBCForce this kernel will be used for
*/
void initialize(const System& system, const GBSAOBCForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the GBSAOBCForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const GBSAOBCForce& force);
private:
CpuPlatform::PlatformData& data;
std::vector<std::pair<float, float> > particleParams;
CpuGBSAOBCForce obc;
};
} // namespace OpenMM
#endif /*OPENMM_CPUKERNELS_H_*/
......
platforms/cpu/include/CpuNonbondedForce.h
View file @ 6160b726
......@@ -124,7 +124,7 @@ class CpuNonbondedForce {
void calculateReciprocalIxn(int numberOfAtoms, float* posq, const std::vector<RealVec>& atomCoordinates,
const std::vector<std::pair<float, float> >& atomParameters, const std::vector<std::set<int> >& exclusions,
std::vector<RealVec>& forces, float* totalEnergy) const;
std::vector<RealVec>& forces, double* totalEnergy) const;
/**---------------------------------------------------------------------------------------
......@@ -143,7 +143,7 @@ class CpuNonbondedForce {
--------------------------------------------------------------------------------------- */
void calculateDirectIxn(int numberOfAtoms, float* posq, const std::vector<RealVec>& atomCoordinates, const std::vector<std::pair<float, float> >& atomParameters,
const std::vector<std::set<int> >& exclusions, float* forces, float* totalEnergy, ThreadPool& threads);
const std::vector<std::set<int> >& exclusions, std::vector<std::vector<float> >& threadForce, double* totalEnergy, ThreadPool& threads);
/**
* This routine contains the code executed by each thread.
......@@ -165,7 +165,6 @@ private:
int meshDim[3];
std::vector<float> ewaldScaleTable;
float ewaldDX, ewaldDXInv;
std::vector<std::vector<float> > threadForce;
std::vector<double> threadEnergy;
// The following variables are used to make information accessible to the individual threads.
int numberOfAtoms;
......@@ -173,6 +172,7 @@ private:
RealVec const* atomCoordinates;
std::pair<float, float> const* atomParameters;
std::set<int> const* exclusions;
std::vector<std::vector<float> >* threadForce;
bool includeEnergy;
static const float TWO_OVER_SQRT_PI;
......
platforms/cpu/include/CpuPlatform.h
View file @ 6160b726
......@@ -33,7 +33,10 @@
* -------------------------------------------------------------------------- */
#include "ReferencePlatform.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/internal/ThreadPool.h"
#include "windowsExportCpu.h"
#include <map>
namespace OpenMM {
......@@ -43,6 +46,7 @@ namespace OpenMM {
class OPENMM_EXPORT_CPU CpuPlatform : public ReferencePlatform {
public:
class PlatformData;
CpuPlatform();
const std::string& getName() const {
static const std::string name = "CPU";
......@@ -51,6 +55,24 @@ public:
double getSpeed() const;
bool supportsDoublePrecision() const;
static bool isProcessorSupported();
void contextCreated(ContextImpl& context, const std::map<std::string, std::string>& properties) const;
void contextDestroyed(ContextImpl& context) const;
/**
* We cannot use the standard mechanism for platform data, because that is already used by the superclass.
* Instead, we maintain a table of ContextImpls to PlatformDatas.
*/
static PlatformData& getPlatformData(ContextImpl& context);
private:
static std::map<ContextImpl*, PlatformData*> contextData;
};
class CpuPlatform::PlatformData {
public:
PlatformData(int numParticles);
std::vector<float> posq;
std::vector<std::vector<float> > threadForce;
ThreadPool threads;
bool isPeriodic;
};
} // namespace OpenMM
......
platforms/cpu/sharedTarget/CMakeLists.txt
View file @ 6160b726
SET_SOURCE_FILES_PROPERTIES(${SOURCE_FILES} PROPERTIES COMPILE_FLAGS "-msse4.1")
GET_PROPERTY(COMPILE_FLAGS GLOBAL PROPERTY COMPILE_FLAGS)
SET_SOURCE_FILES_PROPERTIES(${SOURCE_FILES} PROPERTIES COMPILE_FLAGS "${COMPILE_FLAGS} -msse4.1")
ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
IF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
......@@ -7,6 +8,6 @@ ELSE (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
SET(MAIN_OPENMM_LIB ${OPENMM_LIBRARY_NAME})
ENDIF (UNIX AND CMAKE_BUILD_TYPE MATCHES Debug)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${MAIN_OPENMM_LIB} ${PTHREADS_LIB})
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMM_CPU_BUILDING_SHARED_LIBRARY")
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "-DOPENMM_CPU_BUILDING_SHARED_LIBRARY" LINK_FLAGS "${COMPILE_FLAGS}")
INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${SHARED_TARGET})
platforms/cpu/src/CpuGBSAOBCForce.cpp 0 → 100644
View file @ 6160b726
/* Portions copyright (c) 2006-2013 Stanford University and Simbios.
* Contributors: Pande Group
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to deal in the Software without restriction, including
* without limitation the rights to use, copy, modify, merge, publish,
* distribute, sublicense, and/or sell copies of the Software, and to
* permit persons to whom the Software is furnished to do so, subject
* to the following conditions:
*
* The above copyright notice and this permission notice shall be included
* in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
* OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
* LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
* OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*/
#include "CpuGBSAOBCForce.h"
#include "SimTKOpenMMRealType.h"
#include "openmm/internal/SplineFitter.h"
#include "openmm/internal/vectorize.h"
#include <cmath>
using namespace std;
using namespace OpenMM;
const int CpuGBSAOBCForce::NUM_TABLE_POINTS = 1025;
class CpuGBSAOBCForce::ComputeTask : public ThreadPool::Task {
public:
ComputeTask(CpuGBSAOBCForce& owner) : owner(owner) {
}
void execute(ThreadPool& threads, int threadIndex) {
owner.threadComputeForce(threads, threadIndex);
}
CpuGBSAOBCForce& owner;
};
CpuGBSAOBCForce::CpuGBSAOBCForce() : cutoff(false), periodic(false) {
logDX = 0.5/NUM_TABLE_POINTS;
logDXInv = 1.0f/logDX;
vector<double> x(NUM_TABLE_POINTS+1);
vector<double> y(NUM_TABLE_POINTS+1);
vector<double> deriv;
for (int i = 0; i < NUM_TABLE_POINTS+1; i++) {
x[i] = 0.5+i*0.5/NUM_TABLE_POINTS;
y[i] = log(x[i]);
}
SplineFitter::createNaturalSpline(x, y, deriv);
logTable.resize(4*NUM_TABLE_POINTS);
for (int i = 0; i < NUM_TABLE_POINTS; i++) {
logTable[4*i] = (float) y[i];
logTable[4*i+1] = (float) y[i+1];
logTable[4*i+2] = (float) (deriv[i]*logDX*logDX/6);
logTable[4*i+3] = (float) (deriv[i+1]*logDX*logDX/6);
}
}
void CpuGBSAOBCForce::setUseCutoff(float distance) {
cutoff = true;
cutoffDistance = distance;
}
void CpuGBSAOBCForce::setPeriodic(float* periodicBoxSize) {
periodic = true;
this->periodicBoxSize[0] = periodicBoxSize[0];
this->periodicBoxSize[1] = periodicBoxSize[1];
this->periodicBoxSize[2] = periodicBoxSize[2];
}
void CpuGBSAOBCForce::setSoluteDielectric(float dielectric) {
soluteDielectric = dielectric;
}
void CpuGBSAOBCForce::setSolventDielectric(float dielectric) {
solventDielectric = dielectric;
}
const std::vector<std::pair<float, float> >& CpuGBSAOBCForce::getParticleParameters() const {
return particleParams;
}
void CpuGBSAOBCForce::setParticleParameters(const std::vector<std::pair<float, float> >& params) {
particleParams = params;
bornRadii.resize(params.size()+3);
obcChain.resize(params.size()+3);
}
void CpuGBSAOBCForce::computeForce(const std::vector<float>& posq, vector<vector<float> >& threadForce, double* totalEnergy, ThreadPool& threads) {
// Record the parameters for the threads.
this->posq = &posq[0];
this->threadForce = &threadForce;
includeEnergy = (totalEnergy != NULL);
int numThreads = threads.getNumThreads();
threadEnergy.resize(numThreads);
threadBornForces.resize(numThreads);
for (int i = 0; i < numThreads; i++)
threadBornForces[i].resize(particleParams.size()+3);
// Signal the threads to start running and wait for them to finish.
ComputeTask task(*this);
threads.execute(task);
threads.waitForThreads(); // Compute Born radii
threads.resumeThreads();
threads.waitForThreads(); // Compute surface area term
threads.resumeThreads();
threads.waitForThreads(); // First loop
threads.resumeThreads();
threads.waitForThreads(); // Second loop
// Combine the energies from all the threads.
if (totalEnergy != NULL) {
double energy = 0;
for (int i = 0; i < numThreads; i++)
energy += threadEnergy[i];
*totalEnergy += (float) energy;
}
}
void CpuGBSAOBCForce::threadComputeForce(ThreadPool& threads, int threadIndex) {
int numParticles = particleParams.size();
int numThreads = threads.getNumThreads();
const float dielectricOffset = 0.009;
const float alphaObc = 1.0f;
const float betaObc = 0.8f;
const float gammaObc = 4.85f;
fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0);
fvec4 invBoxSize((1/periodicBoxSize[0]), (1/periodicBoxSize[1]), (1/periodicBoxSize[2]), 0);
int start = (threadIndex*numParticles)/numThreads;
int end = ((threadIndex+1)*numParticles)/numThreads;
// Calculate Born radii
for (int blockStart = start; blockStart < end; blockStart += 4) {
int numInBlock = min(4, end-blockStart);
ivec4 blockAtomIndex(blockStart, blockStart+1, blockStart+2, blockStart+3);
float atomRadius[4], atomx[4], atomy[4], atomz[4];
int blockMask[4] = {0, 0, 0, 0};
for (int i = 0; i < numInBlock; i++) {
int atomIndex = blockStart+i;
atomRadius[i] = particleParams[atomIndex].first;
atomx[i] = posq[4*atomIndex];
atomy[i] = posq[4*atomIndex+1];
atomz[i] = posq[4*atomIndex+2];
blockMask[i] = 0xFFFFFFFF;
}
fvec4 offsetRadiusI(atomRadius);
fvec4 radiusIInverse = 1.0f/offsetRadiusI;
fvec4 x(atomx);
fvec4 y(atomy);
fvec4 z(atomz);
ivec4 mask(blockMask);
float sum[4] = {0.0f, 0.0f, 0.0f, 0.0f};
for (int atomJ = 0; atomJ < numParticles; atomJ++) {
fvec4 posJ(posq+4*atomJ);
fvec4 dx, dy, dz, r2;
getDeltaR(posJ, x, y, z, dx, dy, dz, r2, periodic, boxSize, invBoxSize);
ivec4 include = mask & (blockAtomIndex != ivec4(atomJ));
if (cutoff)
include = include & (r2 < cutoffDistance*cutoffDistance);
if (!any(include))
continue;
fvec4 r = sqrt(r2);
float scaledRadiusJ = particleParams[atomJ].second;
float scaledRadiusJ2 = scaledRadiusJ*scaledRadiusJ;
fvec4 rScaledRadiusJ = r + scaledRadiusJ;
include = include & (offsetRadiusI < rScaledRadiusJ);
fvec4 l_ij = 1.0f/max(offsetRadiusI, abs(r-scaledRadiusJ));
fvec4 u_ij = 1.0f/rScaledRadiusJ;
fvec4 l_ij2 = l_ij*l_ij;
fvec4 u_ij2 = u_ij*u_ij;
fvec4 rInverse = 1.0f/r;
fvec4 r2Inverse = rInverse*rInverse;
fvec4 logRatio = fastLog(u_ij/l_ij);
fvec4 term = l_ij - u_ij + 0.25f*r*(u_ij2 - l_ij2) + (0.5f*rInverse*logRatio) + (0.25f*scaledRadiusJ*scaledRadiusJ*rInverse)*(l_ij2 - u_ij2);
for (int j = 0; j < 4; j++) {
if (include[j]) {
sum[j] += term[j];
if (offsetRadiusI[j] < scaledRadiusJ-r[j])
sum[j] += 2.0f*(radiusIInverse[j]-l_ij[j]);
}
}
}
for (int i = 0; i < numInBlock; i++) {
int atomIndex = blockStart+i;
sum[i] *= 0.5f*atomRadius[i];
float sum2 = sum[i]*sum[i];
float sum3 = sum[i]*sum2;
float tanhSum = tanh(alphaObc*sum[i] - betaObc*sum2 + gammaObc*sum3);
float radiusI = atomRadius[i] + dielectricOffset;
bornRadii[atomIndex] = 1.0f/(1.0f/atomRadius[i] - tanhSum/radiusI);
obcChain[atomIndex] = atomRadius[i]*(alphaObc - 2.0f*betaObc*sum[i] + 3.0f*gammaObc*sum2);
obcChain[atomIndex] = (1.0f - tanhSum*tanhSum)*obcChain[atomIndex]/radiusI;
}
}
threads.syncThreads();
// Calculate ACE surface area term.
const float probeRadius = 0.14f;
const float surfaceAreaFactor = 28.3919551;
double energy = 0.0;
vector<float>& bornForces = threadBornForces[threadIndex];
for (int i = 0; i < numParticles; i++)
bornForces[i] = 0.0f;
for (int atomI = start; atomI < end; atomI++) {
if (bornRadii[atomI] > 0) {
float radiusI = particleParams[atomI].first + dielectricOffset;
float r = radiusI + probeRadius;
float ratio6 = powf(radiusI/bornRadii[atomI], 6.0f);
float saTerm = surfaceAreaFactor*r*r*ratio6;
energy += saTerm;
bornForces[atomI] = -6.0f*saTerm/bornRadii[atomI];
}
else
bornForces[atomI] = 0.0f;
}
threads.syncThreads();
// First loop of Born energy computation.
float* forces = &(*threadForce)[threadIndex][0];
float preFactor;
if (soluteDielectric != 0.0f && solventDielectric != 0.0f)
preFactor = ONE_4PI_EPS0*((1.0f/solventDielectric) - (1.0f/soluteDielectric));
else
preFactor = 0.0f;
for (int blockStart = start; blockStart < end; blockStart += 4) {
int numInBlock = min(4, end-blockStart);
ivec4 blockAtomIndex(blockStart, blockStart+1, blockStart+2, blockStart+3);
float atomCharge[4], atomx[4], atomy[4], atomz[4];
int blockMask[4] = {0, 0, 0, 0};
fvec4 blockAtomForce[4];
for (int i = 0; i < numInBlock; i++) {
int atomIndex = blockStart+i;
atomx[i] = posq[4*atomIndex];
atomy[i] = posq[4*atomIndex+1];
atomz[i] = posq[4*atomIndex+2];
atomCharge[i] = preFactor*posq[4*atomIndex+3];
blockMask[i] = 0xFFFFFFFF;
blockAtomForce[i] = 0.0f;
}
fvec4 radii(&bornRadii[blockStart]);
fvec4 x(atomx);
fvec4 y(atomy);
fvec4 z(atomz);
fvec4 partialChargeI(atomCharge);
ivec4 mask(blockMask);
for (int atomJ = blockStart; atomJ < numParticles; atomJ++) {
fvec4 posJ(posq+4*atomJ);
fvec4 dx, dy, dz, r2;
getDeltaR(posJ, x, y, z, dx, dy, dz, r2, periodic, boxSize, invBoxSize);
ivec4 include = mask & (blockAtomIndex <= ivec4(atomJ));
if (cutoff)
include = include & (r2 < cutoffDistance*cutoffDistance);
if (!any(include))
continue;
fvec4 r = sqrt(r2);
fvec4 alpha2_ij = radii*bornRadii[atomJ];
fvec4 D_ij = r2/(4.0f*alpha2_ij);
fvec4 expTerm(exp(-D_ij[0]), exp(-D_ij[1]), exp(-D_ij[2]), exp(-D_ij[3]));
fvec4 denominator2 = r2 + alpha2_ij*expTerm;
fvec4 denominator = sqrt(denominator2);
fvec4 Gpol = (partialChargeI*posJ[3])/denominator;
fvec4 dGpol_dr = -Gpol*(1.0f - 0.25f*expTerm)/denominator2;
fvec4 dGpol_dalpha2_ij = -0.5f*Gpol*expTerm*(1.0f + D_ij)/denominator2;
fvec4 result[4] = {dx*dGpol_dr, dy*dGpol_dr, dz*dGpol_dr, 0.0f};
transpose(result[0], result[1], result[2], result[3]);
fvec4 atomForce(forces+4*atomJ);
for (int j = 0; j < 4; j++) {
if (include[j]) {
float termEnergy = Gpol[j];
if (blockStart+j != atomJ) {
if (cutoff)
termEnergy -= partialChargeI[j]*posJ[3]/cutoffDistance;
bornForces[atomJ] += dGpol_dalpha2_ij[j]*radii[j];
blockAtomForce[j] -= result[j];
(fvec4(forces+4*atomJ)+result[j]).store(forces+4*atomJ);
}
else
termEnergy *= 0.5f;
energy += termEnergy;
bornForces[blockStart+j] += dGpol_dalpha2_ij[j]*bornRadii[atomJ];
}
}
}
for (int i = 0; i < numInBlock; i++) {
int atomIndex = blockStart+i;
(fvec4(forces+4*atomIndex)+blockAtomForce[i]).store(forces+4*atomIndex);
}
}
threads.syncThreads();
// Second loop of Born energy computation.
for (int blockStart = start; blockStart < end; blockStart += 4) {
fvec4 bornForce(0.0f);
for (int i = 0; i < numThreads; i++)
bornForce += fvec4(&threadBornForces[i][blockStart]);
fvec4 radii(&bornRadii[blockStart]);
bornForce *= radii*radii*fvec4(&obcChain[blockStart]);
int numInBlock = min(4, end-blockStart);
ivec4 blockAtomIndex(blockStart, blockStart+1, blockStart+2, blockStart+3);
float atomRadius[4], atomx[4], atomy[4], atomz[4];
int blockMask[4] = {0, 0, 0, 0};
fvec4 blockAtomForce[4];
for (int i = 0; i < numInBlock; i++) {
int atomIndex = blockStart+i;
atomRadius[i] = particleParams[atomIndex].first;
atomx[i] = posq[4*atomIndex];
atomy[i] = posq[4*atomIndex+1];
atomz[i] = posq[4*atomIndex+2];
blockMask[i] = 0xFFFFFFFF;
blockAtomForce[i] = 0.0f;
}
fvec4 offsetRadiusI(atomRadius);
fvec4 x(atomx);
fvec4 y(atomy);
fvec4 z(atomz);
ivec4 mask(blockMask);
for (int atomJ = 0; atomJ < numParticles; atomJ++) {
fvec4 posJ(posq+4*atomJ);
fvec4 dx, dy, dz, r2;
getDeltaR(posJ, x, y, z, dx, dy, dz, r2, periodic, boxSize, invBoxSize);
ivec4 include = mask & (blockAtomIndex != ivec4(atomJ));
if (cutoff)
include = include & (r2 < cutoffDistance*cutoffDistance);
if (!any(include))
continue;
fvec4 r = sqrt(r2);
float scaledRadiusJ = particleParams[atomJ].second;
float scaledRadiusJ2 = scaledRadiusJ*scaledRadiusJ;
fvec4 rScaledRadiusJ = r + scaledRadiusJ;
include = include & (offsetRadiusI < rScaledRadiusJ);
fvec4 l_ij = 1.0f/max(offsetRadiusI, abs(r-scaledRadiusJ));
fvec4 u_ij = 1.0f/rScaledRadiusJ;
fvec4 l_ij2 = l_ij*l_ij;
fvec4 u_ij2 = u_ij*u_ij;
fvec4 rInverse = 1.0f/r;
fvec4 r2Inverse = rInverse*rInverse;
fvec4 logRatio = fastLog(u_ij/l_ij);
fvec4 t3 = 0.125f*(1.0f + scaledRadiusJ2*r2Inverse)*(l_ij2 - u_ij2) + 0.25f*logRatio*r2Inverse;
fvec4 de = bornForce*t3*rInverse;
fvec4 result[4] = {dx*de, dy*de, dz*de, 0.0f};
transpose(result[0], result[1], result[2], result[3]);
fvec4 atomForce(forces+4*atomJ);
for (int j = 0; j < 4; j++) {
if (include[j]) {
blockAtomForce[j] += result[j];
atomForce -= result[j];
}
}
atomForce.store(forces+4*atomJ);
}
for (int i = 0; i < numInBlock; i++) {
int atomIndex = blockStart+i;
(fvec4(forces+4*atomIndex)+blockAtomForce[i]).store(forces+4*atomIndex);
}
}
threadEnergy[threadIndex] = energy;
}
void CpuGBSAOBCForce::getDeltaR(const fvec4& posI, const fvec4& x, const fvec4& y, const fvec4& z, fvec4& dx, fvec4& dy, fvec4& dz, fvec4& r2, bool periodic, const fvec4& boxSize, const fvec4& invBoxSize) const {
dx = x-posI[0];
dy = y-posI[1];
dz = z-posI[2];
if (periodic) {
dx -= round(dx*invBoxSize[0])*boxSize[0];
dy -= round(dy*invBoxSize[1])*boxSize[1];
dz -= round(dz*invBoxSize[2])*boxSize[2];
}
r2 = dx*dx + dy*dy + dz*dz;
}
fvec4 CpuGBSAOBCForce::fastLog(fvec4 x) {
// Evaluate log(x) using a lookup table for speed.
float y[4];
fvec4 x1 = (x-0.5f)*logDXInv;
ivec4 index = floor(x1);
fvec4 coeff[4];
coeff[1] = x1-index;
coeff[0] = 1.0f-coeff[1];
coeff[2] = coeff[0]*coeff[0]*coeff[0]-coeff[0];
coeff[3] = coeff[1]*coeff[1]*coeff[1]-coeff[1];
transpose(coeff[0], coeff[1], coeff[2], coeff[3]);
static float maxdiff = 0.0f;
for (int i = 0; i < 4; i++) {
if (index[i] >= 0 && index[i] < NUM_TABLE_POINTS)
y[i] = dot4(coeff[i], fvec4(&logTable[4*index[i]]));
else
y[i] = logf(x[i]);
}
return fvec4(y);
}
platforms/cpu/src/CpuKernelFactory.cpp
View file @ 6160b726
......@@ -38,8 +38,12 @@
using namespace OpenMM;
KernelImpl* CpuKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
ReferencePlatform::PlatformData& data = *static_cast<ReferencePlatform::PlatformData*>(context.getPlatformData());
CpuPlatform::PlatformData& data = CpuPlatform::getPlatformData(context);
if (name == CalcForcesAndEnergyKernel::Name())
return new CpuCalcForcesAndEnergyKernel(name, platform, data, context);
if (name == CalcNonbondedForceKernel::Name())
return new CpuCalcNonbondedForceKernel(name, platform);
return new CpuCalcNonbondedForceKernel(name, platform, data);
if (name == CalcGBSAOBCForceKernel::Name())
return new CpuCalcGBSAOBCForceKernel(name, platform, data);
throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '") + name + "'").c_str());
}
platforms/cpu/src/CpuKernels.cpp
View file @ 6160b726
......@@ -31,11 +31,14 @@
#include "CpuKernels.h"
#include "ReferenceBondForce.h"
#include "ReferenceKernelFactory.h"
#include "ReferenceKernels.h"
#include "ReferenceLJCoulomb14.h"
#include "openmm/Context.h"
#include "openmm/OpenMMException.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/internal/NonbondedForceImpl.h"
#include "openmm/internal/vectorize.h"
#include "RealVec.h"
using namespace OpenMM;
......@@ -61,6 +64,67 @@ static RealVec& extractBoxSize(ContextImpl& context) {
return *(RealVec*) data->periodicBoxSize;
}
CpuCalcForcesAndEnergyKernel::CpuCalcForcesAndEnergyKernel(std::string name, const Platform& platform, CpuPlatform::PlatformData& data, ContextImpl& context) :
CalcForcesAndEnergyKernel(name, platform), data(data) {
// Create a Reference platform version of this kernel.
ReferenceKernelFactory referenceFactory;
referenceKernel = Kernel(referenceFactory.createKernelImpl(name, platform, context));
}
void CpuCalcForcesAndEnergyKernel::initialize(const System& system) {
referenceKernel.getAs<ReferenceCalcForcesAndEnergyKernel>().initialize(system);
}
void CpuCalcForcesAndEnergyKernel::beginComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups) {
referenceKernel.getAs<ReferenceCalcForcesAndEnergyKernel>().beginComputation(context, includeForce, includeEnergy, groups);
// Convert the positions to single precision and apply periodic boundary conditions
vector<float>& posq = data.posq;
vector<RealVec>& posData = extractPositions(context);
RealVec boxSize = extractBoxSize(context);
float floatBoxSize[3] = {(float) boxSize[0], (float) boxSize[1], (float) boxSize[2]};
int numParticles = context.getSystem().getNumParticles();
if (data.isPeriodic)
for (int i = 0; i < numParticles; i++)
for (int j = 0; j < 3; j++) {
RealOpenMM x = posData[i][j];
double base = floor(x/boxSize[j])*boxSize[j];
posq[4*i+j] = (float) (x-base);
}
else
for (int i = 0; i < numParticles; i++) {
posq[4*i] = (float) posData[i][0];
posq[4*i+1] = (float) posData[i][1];
posq[4*i+2] = (float) posData[i][2];
}
// Clear the forces.
fvec4 zero(0.0f);
for (int i = 0; i < (int) data.threadForce.size(); i++)
for (int j = 0; j < numParticles; j++)
zero.store(&data.threadForce[i][j*4]);
}
double CpuCalcForcesAndEnergyKernel::finishComputation(ContextImpl& context, bool includeForce, bool includeEnergy, int groups) {
// Sum the forces from all the threads.
int numParticles = context.getSystem().getNumParticles();
int numThreads = data.threads.getNumThreads();
vector<RealVec>& forceData = extractForces(context);
for (int i = 0; i < numParticles; i++) {
fvec4 f(0.0f);
for (int j = 0; j < numThreads; j++)
f += fvec4(&data.threadForce[j][4*i]);
forceData[i][0] += f[0];
forceData[i][1] += f[1];
forceData[i][2] += f[2];
}
return referenceKernel.getAs<ReferenceCalcForcesAndEnergyKernel>().finishComputation(context, includeForce, includeEnergy, groups);
}
class CpuCalcNonbondedForceKernel::PmeIO : public CalcPmeReciprocalForceKernel::IO {
public:
PmeIO(float* posq, float* force, int numParticles) : posq(posq), force(force), numParticles(numParticles) {
......@@ -97,8 +161,6 @@ void CpuCalcNonbondedForceKernel::initialize(const System& system, const Nonbond
// Identify which exceptions are 1-4 interactions.
numParticles = force.getNumParticles();
posq.resize(4*numParticles, 0);
forces.resize(4*numParticles, 0);
exclusions.resize(numParticles);
vector<int> nb14s;
for (int i = 0; i < force.getNumExceptions(); i++) {
......@@ -125,7 +187,7 @@ void CpuCalcNonbondedForceKernel::initialize(const System& system, const Nonbond
for (int i = 0; i < numParticles; ++i) {
double charge, radius, depth;
force.getParticleParameters(i, charge, radius, depth);
posq[4*i+3] = (float) charge;
data.posq[4*i+3] = (float) charge;
particleParams[i] = make_pair((float) (0.5*radius), (float) (2.0*sqrt(depth)));
sumSquaredCharges += charge*charge;
}
......@@ -173,6 +235,7 @@ void CpuCalcNonbondedForceKernel::initialize(const System& system, const Nonbond
else
dispersionCoefficient = 0.0;
lastPositions.resize(numParticles, Vec3(1e10, 1e10, 1e10));
data.isPeriodic = (nonbondedMethod == CutoffPeriodic || nonbondedMethod == Ewald || nonbondedMethod == PME);
}
double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy, bool includeDirect, bool includeReciprocal) {
......@@ -192,32 +255,14 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
}
}
}
vector<float>& posq = data.posq;
vector<RealVec>& posData = extractPositions(context);
vector<RealVec>& forceData = extractForces(context);
RealVec boxSize = extractBoxSize(context);
float floatBoxSize[3] = {(float) boxSize[0], (float) boxSize[1], (float) boxSize[2]};
double energy = ewaldSelfEnergy;
bool periodic = (nonbondedMethod == CutoffPeriodic);
bool ewald = (nonbondedMethod == Ewald);
bool pme = (nonbondedMethod == PME);
// Convert the positions to single precision.
if (periodic || ewald || pme)
for (int i = 0; i < numParticles; i++)
for (int j = 0; j < 3; j++) {
RealOpenMM x = posData[i][j];
double base = floor(x/boxSize[j])*boxSize[j];
posq[4*i+j] = (float) (x-base);
}
else
for (int i = 0; i < numParticles; i++) {
posq[4*i] = (float) posData[i][0];
posq[4*i+1] = (float) posData[i][1];
posq[4*i+2] = (float) posData[i][2];
}
for (int i = 0; i < 4*numParticles; i++)
forces[i] = 0.0f;
if (nonbondedMethod != NoCutoff) {
// Determine whether we need to recompute the neighbor list.
......@@ -260,12 +305,12 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
}
}
if (needRecompute) {
neighborList.computeNeighborList(numParticles, posq, exclusions, floatBoxSize, periodic || ewald || pme, nonbondedCutoff+padding, threads);
neighborList.computeNeighborList(numParticles, posq, exclusions, floatBoxSize, data.isPeriodic, nonbondedCutoff+padding, data.threads);
lastPositions = posData;
}
nonbonded.setUseCutoff(nonbondedCutoff, neighborList, rfDielectric);
}
if (periodic || ewald || pme) {
if (data.isPeriodic) {
double minAllowedSize = 1.999999*nonbondedCutoff;
if (boxSize[0] < minAllowedSize || boxSize[1] < minAllowedSize || boxSize[2] < minAllowedSize)
throw OpenMMException("The periodic box size has decreased to less than twice the nonbonded cutoff.");
......@@ -277,12 +322,12 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
nonbonded.setUsePME(ewaldAlpha, gridSize);
if (useSwitchingFunction)
nonbonded.setUseSwitchingFunction(switchingDistance);
float nonbondedEnergy = 0;
double nonbondedEnergy = 0;
if (includeDirect)
nonbonded.calculateDirectIxn(numParticles, &posq[0], posData, particleParams, exclusions, &forces[0], includeEnergy ? &nonbondedEnergy : NULL, threads);
nonbonded.calculateDirectIxn(numParticles, &posq[0], posData, particleParams, exclusions, data.threadForce, includeEnergy ? &nonbondedEnergy : NULL, data.threads);
if (includeReciprocal) {
if (useOptimizedPme) {
PmeIO io(&posq[0], &forces[0], numParticles);
PmeIO io(&posq[0], &data.threadForce[0][0], numParticles);
Vec3 periodicBoxSize(boxSize[0], boxSize[1], boxSize[2]);
optimizedPme.getAs<CalcPmeReciprocalForceKernel>().beginComputation(io, periodicBoxSize, includeEnergy);
optimizedPme.getAs<CalcPmeReciprocalForceKernel>().finishComputation(io);
......@@ -291,16 +336,11 @@ double CpuCalcNonbondedForceKernel::execute(ContextImpl& context, bool includeFo
nonbonded.calculateReciprocalIxn(numParticles, &posq[0], posData, particleParams, exclusions, forceData, includeEnergy ? &nonbondedEnergy : NULL);
}
energy += nonbondedEnergy;
for (int i = 0; i < numParticles; i++) {
forceData[i][0] += forces[4*i];
forceData[i][1] += forces[4*i+1];
forceData[i][2] += forces[4*i+2];
}
if (includeDirect) {
ReferenceBondForce refBondForce;
ReferenceLJCoulomb14 nonbonded14;
refBondForce.calculateForce(num14, bonded14IndexArray, posData, bonded14ParamArray, forceData, includeEnergy ? &energy : NULL, nonbonded14);
if (periodic || ewald || pme)
if (data.isPeriodic)
energy += dispersionCoefficient/(boxSize[0]*boxSize[1]*boxSize[2]);
}
return energy;
......@@ -326,7 +366,7 @@ void CpuCalcNonbondedForceKernel::copyParametersToContext(ContextImpl& context,
for (int i = 0; i < numParticles; ++i) {
double charge, radius, depth;
force.getParticleParameters(i, charge, radius, depth);
posq[4*i+3] = (float) charge;
data.posq[4*i+3] = (float) charge;
particleParams[i] = make_pair((float) (0.5*radius), (float) (2.0*sqrt(depth)));
sumSquaredCharges += charge*charge;
}
......@@ -351,3 +391,52 @@ void CpuCalcNonbondedForceKernel::copyParametersToContext(ContextImpl& context,
if (force.getUseDispersionCorrection() && (method == NonbondedForce::CutoffPeriodic || method == NonbondedForce::Ewald || method == NonbondedForce::PME))
dispersionCoefficient = NonbondedForceImpl::calcDispersionCorrection(context.getSystem(), force);
}
CpuCalcGBSAOBCForceKernel::~CpuCalcGBSAOBCForceKernel() {
}
void CpuCalcGBSAOBCForceKernel::initialize(const System& system, const GBSAOBCForce& force) {
int numParticles = system.getNumParticles();
particleParams.resize(numParticles);
for (int i = 0; i < numParticles; ++i) {
double charge, radius, scalingFactor;
force.getParticleParameters(i, charge, radius, scalingFactor);
data.posq[4*i+3] = (float) charge;
radius -= 0.009;
particleParams[i] = make_pair((float) radius, (float) (scalingFactor*radius));
}
obc.setParticleParameters(particleParams);
obc.setSolventDielectric((float) force.getSolventDielectric());
obc.setSoluteDielectric((float) force.getSoluteDielectric());
if (force.getNonbondedMethod() != GBSAOBCForce::NoCutoff)
obc.setUseCutoff((float) force.getCutoffDistance());
data.isPeriodic = (force.getNonbondedMethod() == GBSAOBCForce::CutoffPeriodic);
}
double CpuCalcGBSAOBCForceKernel::execute(ContextImpl& context, bool includeForces, bool includeEnergy) {
if (data.isPeriodic) {
RealVec& boxSize = extractBoxSize(context);
float floatBoxSize[3] = {(float) boxSize[0], (float) boxSize[1], (float) boxSize[2]};
obc.setPeriodic(floatBoxSize);
}
double energy = 0.0;
obc.computeForce(data.posq, data.threadForce, includeEnergy ? &energy : NULL, data.threads);
return energy;
}
void CpuCalcGBSAOBCForceKernel::copyParametersToContext(ContextImpl& context, const GBSAOBCForce& force) {
int numParticles = force.getNumParticles();
if (numParticles != obc.getParticleParameters().size())
throw OpenMMException("updateParametersInContext: The number of particles has changed");
// Record the values.
for (int i = 0; i < numParticles; ++i) {
double charge, radius, scalingFactor;
force.getParticleParameters(i, charge, radius, scalingFactor);
data.posq[4*i+3] = (float) charge;
radius -= 0.009;
particleParams[i] = make_pair((float) radius, (float) (scalingFactor*radius));
}
obc.setParticleParameters(particleParams);
}
platforms/cpu/src/CpuNeighborList.cpp
View file @ 6160b726
......@@ -164,8 +164,12 @@ public:
float refineCutoff = maxDistance-max(max(blockWidth[0], blockWidth[1]), blockWidth[2]);
float refineCutoffSquared = refineCutoff*refineCutoff;
int dIndexX = min(nx/2, int((maxDistance+blockWidth[0])/voxelSizeX)+1); // How may voxels away do we have to look?
int dIndexY = min(ny/2, int((maxDistance+blockWidth[1])/voxelSizeY)+1);
int dIndexX = int((maxDistance+blockWidth[0])/voxelSizeX)+1; // How may voxels away do we have to look?
int dIndexY = int((maxDistance+blockWidth[1])/voxelSizeY)+1;
if (usePeriodic) {
dIndexX = min(nx/2, dIndexX);
dIndexY = min(ny/2, dIndexY);
}
float centerPos[4];
blockCenter.store(centerPos);
VoxelIndex centerVoxelIndex = getVoxelIndex(centerPos);
......@@ -202,7 +206,9 @@ public:
float dz = maxDistance+blockWidth[2];
dz = sqrtf(max(0.0f, dz*dz-dx*dx-dy*dy));
bool needPeriodic = (voxelIndex.x != x || voxelIndex.y != y || centerPos[2]-dz < 0.0f || centerPos[2]+dz > periodicBoxSize[2]);
bool needPeriodic = (centerPos[0]-blockWidth[0] < maxDistance || centerPos[0]+blockWidth[0] > periodicBoxSize[0]-maxDistance ||
centerPos[1]-blockWidth[1] < maxDistance || centerPos[1]+blockWidth[1] > periodicBoxSize[1]-maxDistance ||
centerPos[2]-dz < 0.0f || centerPos[2]+dz > periodicBoxSize[2]);
int rangeStart[2];
int rangeEnd[2];
rangeStart[0] = findLowerBound(voxelIndex.x, voxelIndex.y, centerPos[2]-dz);
......
platforms/cpu/src/CpuNonbondedForce.cpp
View file @ 6160b726
......@@ -22,7 +22,6 @@
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*/
#include <string.h>
#include <complex>
#include "SimTKOpenMMCommon.h"
......@@ -179,7 +178,7 @@ void CpuNonbondedForce::tabulateEwaldScaleFactor() {
void CpuNonbondedForce::calculateReciprocalIxn(int numberOfAtoms, float* posq, const vector<RealVec>& atomCoordinates,
const vector<pair<float, float> >& atomParameters, const vector<set<int> >& exclusions,
vector<RealVec>& forces, float* totalEnergy) const {
vector<RealVec>& forces, double* totalEnergy) const {
typedef std::complex<float> d_complex;
static const float epsilon = 1.0;
......@@ -292,7 +291,7 @@ void CpuNonbondedForce::calculateReciprocalIxn(int numberOfAtoms, float* posq, c
void CpuNonbondedForce::calculateDirectIxn(int numberOfAtoms, float* posq, const vector<RealVec>& atomCoordinates, const vector<pair<float, float> >& atomParameters,
const vector<set<int> >& exclusions, float* forces, float* totalEnergy, ThreadPool& threads) {
const vector<set<int> >& exclusions, vector<vector<float> >& threadForce, double* totalEnergy, ThreadPool& threads) {
// Record the parameters for the threads.
this->numberOfAtoms = numberOfAtoms;
......@@ -300,9 +299,9 @@ void CpuNonbondedForce::calculateDirectIxn(int numberOfAtoms, float* posq, const
this->atomCoordinates = &atomCoordinates[0];
this->atomParameters = &atomParameters[0];
this->exclusions = &exclusions[0];
this->threadForce = &threadForce;
includeEnergy = (totalEnergy != NULL);
threadEnergy.resize(threads.getNumThreads());
threadForce.resize(threads.getNumThreads());
// Signal the threads to start running and wait for them to finish.
......@@ -310,21 +309,15 @@ void CpuNonbondedForce::calculateDirectIxn(int numberOfAtoms, float* posq, const
threads.execute(task);
threads.waitForThreads();
// Combine the results from all the threads.
// Combine the energies from all the threads.
double directEnergy = 0;
int numThreads = threads.getNumThreads();
for (int i = 0; i < numThreads; i++)
directEnergy += threadEnergy[i];
for (int i = 0; i < numberOfAtoms; i++) {
fvec4 f(forces+4*i);
for (int j = 0; j < numThreads; j++)
f += fvec4(&threadForce[j][4*i]);
f.store(forces+4*i);
if (totalEnergy != NULL) {
double directEnergy = 0;
int numThreads = threads.getNumThreads();
for (int i = 0; i < numThreads; i++)
directEnergy += threadEnergy[i];
*totalEnergy += directEnergy;
}
if (totalEnergy != NULL)
*totalEnergy += (float) directEnergy;
}
void CpuNonbondedForce::threadComputeDirect(ThreadPool& threads, int threadIndex) {
......@@ -333,10 +326,7 @@ void CpuNonbondedForce::threadComputeDirect(ThreadPool& threads, int threadIndex
int numThreads = threads.getNumThreads();
threadEnergy[threadIndex] = 0;
double* energyPtr = (includeEnergy ? &threadEnergy[threadIndex] : NULL);
threadForce[threadIndex].resize(4*numberOfAtoms, 0.0f);
float* forces = &threadForce[threadIndex][0];
for (int i = 0; i < 4*numberOfAtoms; i++)
forces[i] = 0.0f;
float* forces = &(*threadForce)[threadIndex][0];
fvec4 boxSize(periodicBoxSize[0], periodicBoxSize[1], periodicBoxSize[2], 0);
fvec4 invBoxSize((1/periodicBoxSize[0]), (1/periodicBoxSize[1]), (1/periodicBoxSize[2]), 0);
if (ewald || pme) {
......
platforms/cpu/src/CpuPlatform.cpp
View file @ 6160b726
......@@ -35,6 +35,7 @@
#include "openmm/internal/hardware.h"
using namespace OpenMM;
using namespace std;
extern "C" OPENMM_EXPORT_CPU void registerPlatforms() {
// Only register this platform if the CPU supports SSE 4.1.
......@@ -43,9 +44,13 @@ extern "C" OPENMM_EXPORT_CPU void registerPlatforms() {
Platform::registerPlatform(new CpuPlatform());
}
map<ContextImpl*, CpuPlatform::PlatformData*> CpuPlatform::contextData;
CpuPlatform::CpuPlatform() {
CpuKernelFactory* factory = new CpuKernelFactory();
registerKernelFactory(CalcForcesAndEnergyKernel::Name(), factory);
registerKernelFactory(CalcNonbondedForceKernel::Name(), factory);
registerKernelFactory(CalcGBSAOBCForceKernel::Name(), factory);
}
double CpuPlatform::getSpeed() const {
......@@ -67,3 +72,28 @@ bool CpuPlatform::isProcessorSupported() {
}
return false;
}
void CpuPlatform::contextCreated(ContextImpl& context, const map<string, string>& properties) const {
ReferencePlatform::contextCreated(context, properties);
PlatformData* data = new PlatformData(context.getSystem().getNumParticles());
contextData[&context] = data;
}
void CpuPlatform::contextDestroyed(ContextImpl& context) const {
PlatformData* data = contextData[&context];
delete data;
contextData.erase(&context);
}
CpuPlatform::PlatformData& CpuPlatform::getPlatformData(ContextImpl& context) {
return *contextData[&context];
}
CpuPlatform::PlatformData::PlatformData(int numParticles) {
posq.resize(4*numParticles);
int numThreads = threads.getNumThreads();
threadForce.resize(numThreads);
for (int i = 0; i < numThreads; i++)
threadForce[i].resize(4*numParticles);
isPeriodic = false;
}
platforms/cpu/tests/CMakeLists.txt
View file @ 6160b726
......@@ -11,6 +11,7 @@ IF( INCLUDE_SERIALIZATION )
INCLUDE_DIRECTORIES(${OPENMM_DIR}/serialization/include)
SET( SHARED_OPENMM_SERIALIZATION "OpenMMSerialization" )
ENDIF( INCLUDE_SERIALIZATION )
GET_PROPERTY(COMPILE_FLAGS GLOBAL PROPERTY COMPILE_FLAGS)
# Automatically create tests using files named "Test*.cpp"
FILE(GLOB TEST_PROGS "*Test*.cpp")
......@@ -20,6 +21,7 @@ FOREACH(TEST_PROG ${TEST_PROGS})
# Link with shared library
ADD_EXECUTABLE(${TEST_ROOT} ${TEST_PROG})
TARGET_LINK_LIBRARIES(${TEST_ROOT} ${SHARED_TARGET})
SET_TARGET_PROPERTIES(${TEST_ROOT} PROPERTIES COMPILE_FLAGS "${COMPILE_FLAGS}" LINK_FLAGS "${COMPILE_FLAGS}")
ADD_TEST(${TEST_ROOT} ${EXECUTABLE_OUTPUT_PATH}/${TEST_ROOT} single)
ENDFOREACH(TEST_PROG ${TEST_PROGS})
platforms/cpu/tests/TestCpuGBSAOBCForce.cpp 0 → 100644
View file @ 6160b726
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2013 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests the CPU implementation of GBSAOBCForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/Context.h"
#include "CpuPlatform.h"
#include "openmm/GBSAOBCForce.h"
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include "openmm/NonbondedForce.h"
#include "SimTKOpenMMRealType.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
using namespace std;
const double TOL = 1e-5;
void testSingleParticle() {
CpuPlatform platform;
System system;
system.addParticle(2.0);
LangevinIntegrator integrator(0, 0.1, 0.01);
GBSAOBCForce* forceField = new GBSAOBCForce();
forceField->addParticle(0.5, 0.15, 1);
system.addForce(forceField);
Context context(system, integrator, platform);
vector<Vec3> positions(1);
positions[0] = Vec3(0, 0, 0);
context.setPositions(positions);
State state = context.getState(State::Energy);
double bornRadius = 0.15-0.009; // dielectric offset
double eps0 = EPSILON0;
double bornEnergy = (-0.5*0.5/(8*PI_M*eps0))*(1.0/forceField->getSoluteDielectric()-1.0/forceField->getSolventDielectric())/bornRadius;
double extendedRadius = 0.15+0.14; // probe radius
double nonpolarEnergy = CAL2JOULE*PI_M*0.0216*(10*extendedRadius)*(10*extendedRadius)*std::pow(0.15/bornRadius, 6.0); // Where did this formula come from? Just copied it from CpuImplicitSolvent.cpp
ASSERT_EQUAL_TOL((bornEnergy+nonpolarEnergy), state.getPotentialEnergy(), 0.01);
// Change the parameters and see if it is still correct.
forceField->setParticleParameters(0, 0.4, 0.25, 1);
forceField->updateParametersInContext(context);
state = context.getState(State::Energy);
bornRadius = 0.25-0.009; // dielectric offset
bornEnergy = (-0.4*0.4/(8*PI_M*eps0))*(1.0/forceField->getSoluteDielectric()-1.0/forceField->getSolventDielectric())/bornRadius;
extendedRadius = bornRadius+0.14;
nonpolarEnergy = CAL2JOULE*PI_M*0.0216*(10*extendedRadius)*(10*extendedRadius)*std::pow(0.25/bornRadius, 6.0);
ASSERT_EQUAL_TOL((bornEnergy+nonpolarEnergy), state.getPotentialEnergy(), 0.01);
}
void testCutoffAndPeriodic() {
CpuPlatform platform;
System system;
system.addParticle(1.0);
system.addParticle(1.0);
LangevinIntegrator integrator(0, 0.1, 0.01);
GBSAOBCForce* gbsa = new GBSAOBCForce();
NonbondedForce* nonbonded = new NonbondedForce();
gbsa->addParticle(-1, 0.15, 1);
nonbonded->addParticle(-1, 1, 0);
gbsa->addParticle(1, 0.15, 1);
nonbonded->addParticle(1, 1, 0);
const double cutoffDistance = 3.0;
const double boxSize = 10.0;
nonbonded->setCutoffDistance(cutoffDistance);
gbsa->setCutoffDistance(cutoffDistance);
system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
system.addForce(gbsa);
system.addForce(nonbonded);
vector<Vec3> positions(2);
positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(2, 0, 0);
// Calculate the forces for both cutoff and periodic with two different atom positions.
nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic);
gbsa->setNonbondedMethod(GBSAOBCForce::CutoffNonPeriodic);
Context context(system, integrator, platform);
context.setPositions(positions);
State state1 = context.getState(State::Forces);
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
gbsa->setNonbondedMethod(GBSAOBCForce::CutoffPeriodic);
context.reinitialize();
context.setPositions(positions);
State state2 = context.getState(State::Forces);
positions[1][0]+= boxSize;
nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic);
gbsa->setNonbondedMethod(GBSAOBCForce::CutoffNonPeriodic);
context.reinitialize();
context.setPositions(positions);
State state3 = context.getState(State::Forces);
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
gbsa->setNonbondedMethod(GBSAOBCForce::CutoffPeriodic);
context.reinitialize();
context.setPositions(positions);
State state4 = context.getState(State::Forces);
// All forces should be identical, exception state3 which should be zero.
ASSERT_EQUAL_VEC(state1.getForces()[0], state2.getForces()[0], 0.01);
ASSERT_EQUAL_VEC(state1.getForces()[1], state2.getForces()[1], 0.01);
ASSERT_EQUAL_VEC(state1.getForces()[0], state4.getForces()[0], 0.01);
ASSERT_EQUAL_VEC(state1.getForces()[1], state4.getForces()[1], 0.01);
ASSERT_EQUAL_VEC(state3.getForces()[0], Vec3(0, 0, 0), 0.01);
ASSERT_EQUAL_VEC(state3.getForces()[1], Vec3(0, 0, 0), 0.01);
}
void testForce(int numParticles, NonbondedForce::NonbondedMethod method, GBSAOBCForce::NonbondedMethod method2) {
CpuPlatform platform;
ReferencePlatform reference;
System system;
GBSAOBCForce* gbsa = new GBSAOBCForce();
NonbondedForce* nonbonded = new NonbondedForce();
for (int i = 0; i < numParticles; ++i) {
system.addParticle(1.0);
double charge = i%2 == 0 ? -1 : 1;
gbsa->addParticle(charge, 0.15, 1);
nonbonded->addParticle(charge, 1, 0);
}
nonbonded->setNonbondedMethod(method);
gbsa->setNonbondedMethod(method2);
nonbonded->setCutoffDistance(3.0);
gbsa->setCutoffDistance(3.0);
int grid = (int) floor(0.5+pow(numParticles, 1.0/3.0));
if (method == NonbondedForce::CutoffPeriodic) {
double boxSize = (grid+1)*1.1;
system.setDefaultPeriodicBoxVectors(Vec3(boxSize, 0, 0), Vec3(0, boxSize, 0), Vec3(0, 0, boxSize));
}
system.addForce(gbsa);
system.addForce(nonbonded);
LangevinIntegrator integrator1(0, 0.1, 0.01);
LangevinIntegrator integrator2(0, 0.1, 0.01);
Context context(system, integrator1, platform);
Context refContext(system, integrator2, reference);
// Set random (but uniformly distributed) positions for all the particles.
vector<Vec3> positions(numParticles);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < grid; i++)
for (int j = 0; j < grid; j++)
for (int k = 0; k < grid; k++)
positions[i*grid*grid+j*grid+k] = Vec3(i*1.1, j*1.1, k*1.1);
for (int i = 0; i < numParticles; ++i)
positions[i] = positions[i] + Vec3(0.5*genrand_real2(sfmt), 0.5*genrand_real2(sfmt), 0.5*genrand_real2(sfmt));
context.setPositions(positions);
refContext.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
State refState = refContext.getState(State::Forces | State::Energy);
// Make sure the CPU and Reference platforms agree.
double norm = 0.0;
double diff = 0.0;
for (int i = 0; i < numParticles; ++i) {
Vec3 f = state.getForces()[i];
norm += f[0]*f[0] + f[1]*f[1] + f[2]*f[2];
Vec3 delta = f-refState.getForces()[i];
diff += delta[0]*delta[0] + delta[1]*delta[1] + delta[2]*delta[2];
}
norm = std::sqrt(norm);
diff = std::sqrt(diff);
ASSERT_EQUAL_TOL(0.0, diff, 0.001*norm);
ASSERT_EQUAL_TOL(state.getPotentialEnergy(), refState.getPotentialEnergy(), 1e-3);
// Take a small step in the direction of the energy gradient and see whether the potential energy changes by the expected amount.
// (This doesn't work with cutoffs, since the energy changes discontinuously at the cutoff distance.)
if (method == NonbondedForce::NoCutoff)
{
const double delta = 0.3;
double step = 0.5*delta/norm;
vector<Vec3> positions2(numParticles), positions3(numParticles);
for (int i = 0; i < numParticles; ++i) {
Vec3 p = positions[i];
Vec3 f = state.getForces()[i];
positions2[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
positions3[i] = Vec3(p[0]+f[0]*step, p[1]+f[1]*step, p[2]+f[2]*step);
}
context.setPositions(positions2);
State state2 = context.getState(State::Energy);
context.setPositions(positions3);
State state3 = context.getState(State::Energy);
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state3.getPotentialEnergy())/delta, 1e-2)
}
}
int main() {
try {
testSingleParticle();
testCutoffAndPeriodic();
for (int i = 5; i < 11; i++) {
testForce(i*i*i, NonbondedForce::NoCutoff, GBSAOBCForce::NoCutoff);
testForce(i*i*i, NonbondedForce::CutoffNonPeriodic, GBSAOBCForce::CutoffNonPeriodic);
testForce(i*i*i, NonbondedForce::CutoffPeriodic, GBSAOBCForce::CutoffPeriodic);
}
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment