USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 CYS SG : rot -173:sc= 0.116 USER MOD Set 1.2: A 15 TYR OH : rot 85:sc= -1.04! USER MOD Set 1.3: A 21 CYS SG : rot 18:sc= 1.54 USER MOD Set 2.1: A 16 CYS SG : rot -56:sc= -0.258 USER MOD Set 2.2: A 34 CYS SG : rot -110:sc= 1.29 USER MOD Set 2.3: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 2.4: A 43 CYS SG : rot -88:sc= 2.09 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -174:sc= 0.155 (180deg=0.115) USER MOD Single : A 14 HIS : no HD1:sc= -0.443 K(o=-0.44,f=-1.2) USER MOD Single : A 18 LYS NZ :NH3+ 178:sc=-0.000994 (180deg=-0.00383) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 29 THR OG1 : rot -160:sc= -0.0457 USER MOD Single : A 31 SER OG : rot -84:sc= 0.341 USER MOD Single : A 32 CYS SG : rot 38:sc= 0.508! USER MOD ----------------------------------------------------------------- ATOM 73 N PHE A 5 -0.458 12.362 -4.084 1.00 0.00 N ATOM 74 CA PHE A 5 -1.303 11.814 -2.985 1.00 0.00 C ATOM 75 C PHE A 5 -0.489 11.711 -1.692 1.00 0.00 C ATOM 76 O PHE A 5 0.433 12.469 -1.468 1.00 0.00 O ATOM 77 CB PHE A 5 -1.725 10.425 -3.466 1.00 0.00 C ATOM 78 CG PHE A 5 -2.327 10.532 -4.847 1.00 0.00 C ATOM 79 CD1 PHE A 5 -3.647 10.969 -5.003 1.00 0.00 C ATOM 80 CD2 PHE A 5 -1.564 10.193 -5.971 1.00 0.00 C ATOM 81 CE1 PHE A 5 -4.205 11.068 -6.283 1.00 0.00 C ATOM 82 CE2 PHE A 5 -2.123 10.292 -7.252 1.00 0.00 C ATOM 83 CZ PHE A 5 -3.443 10.730 -7.408 1.00 0.00 C ATOM 0 HA PHE A 5 -2.162 12.449 -2.768 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.864 9.757 -3.484 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.449 9.993 -2.775 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.235 11.230 -4.136 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.545 9.855 -5.851 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.224 11.405 -6.403 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.535 10.030 -8.119 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.874 10.807 -8.395 1.00 0.00 H new ATOM 93 N SER A 6 -0.822 10.779 -0.841 1.00 0.00 N ATOM 94 CA SER A 6 -0.066 10.631 0.436 1.00 0.00 C ATOM 95 C SER A 6 0.260 9.157 0.691 1.00 0.00 C ATOM 96 O SER A 6 -0.618 8.316 0.732 1.00 0.00 O ATOM 97 CB SER A 6 -1.003 11.168 1.515 1.00 0.00 C ATOM 98 OG SER A 6 -1.243 12.550 1.285 1.00 0.00 O ATOM 0 H SER A 6 -1.584 10.114 -0.974 1.00 0.00 H new ATOM 0 HA SER A 6 0.883 11.166 0.418 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.943 10.617 1.503 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.561 11.023 2.501 1.00 0.00 H new ATOM 0 HG SER A 6 -1.846 12.897 1.976 1.00 0.00 H new ATOM 104 N ARG A 7 1.512 8.837 0.865 1.00 0.00 N ATOM 105 CA ARG A 7 1.892 7.418 1.118 1.00 0.00 C ATOM 106 C ARG A 7 1.718 7.083 2.603 1.00 0.00 C ATOM 107 O ARG A 7 2.207 7.783 3.467 1.00 0.00 O ATOM 108 CB ARG A 7 3.363 7.322 0.714 1.00 0.00 C ATOM 109 CG ARG A 7 3.482 7.407 -0.809 1.00 0.00 C ATOM 110 CD ARG A 7 3.942 8.811 -1.208 1.00 0.00 C ATOM 111 NE ARG A 7 5.263 8.986 -0.544 1.00 0.00 N ATOM 112 CZ ARG A 7 5.767 10.180 -0.396 1.00 0.00 C ATOM 113 NH1 ARG A 7 5.768 11.015 -1.399 1.00 0.00 N ATOM 114 NH2 ARG A 7 6.268 10.541 0.753 1.00 0.00 N ATOM 0 H ARG A 7 2.289 9.497 0.843 1.00 0.00 H new ATOM 0 HA ARG A 7 1.272 6.718 0.559 1.00 0.00 H new ATOM 0 HB2 ARG A 7 3.932 8.127 1.179 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.788 6.384 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 7 4.192 6.664 -1.171 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.521 7.182 -1.272 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.029 8.905 -2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 7 3.231 9.568 -0.878 1.00 0.00 H new ATOM 0 HE ARG A 7 5.774 8.171 -0.204 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.375 10.734 -2.297 1.00 0.00 H new ATOM 0 HH12 ARG A 7 6.162 11.949 -1.285 1.00 0.00 H new ATOM 0 HH21 ARG A 7 6.266 9.889 1.538 1.00 0.00 H new ATOM 0 HH22 ARG A 7 6.662 11.475 0.867 1.00 0.00 H new ATOM 128 N CYS A 8 1.026 6.019 2.905 1.00 0.00 N ATOM 129 CA CYS A 8 0.821 5.643 4.334 1.00 0.00 C ATOM 130 C CYS A 8 2.118 5.081 4.925 1.00 0.00 C ATOM 131 O CYS A 8 2.783 4.273 4.308 1.00 0.00 O ATOM 132 CB CYS A 8 -0.266 4.567 4.308 1.00 0.00 C ATOM 133 SG CYS A 8 -1.704 5.143 5.242 1.00 0.00 S ATOM 0 H CYS A 8 0.594 5.394 2.225 1.00 0.00 H new ATOM 0 HA CYS A 8 0.536 6.497 4.949 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.551 4.347 3.279 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.114 3.640 4.738 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.568 4.178 5.347 1.00 0.00 H new ATOM 138 N PRO A 9 2.433 5.533 6.108 1.00 0.00 N ATOM 139 CA PRO A 9 3.663 5.072 6.797 1.00 0.00 C ATOM 140 C PRO A 9 3.485 3.639 7.306 1.00 0.00 C ATOM 141 O PRO A 9 2.379 3.164 7.478 1.00 0.00 O ATOM 142 CB PRO A 9 3.808 6.048 7.961 1.00 0.00 C ATOM 143 CG PRO A 9 2.423 6.553 8.220 1.00 0.00 C ATOM 144 CD PRO A 9 1.682 6.506 6.908 1.00 0.00 C ATOM 0 HA PRO A 9 4.538 5.057 6.148 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.219 5.554 8.841 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.485 6.864 7.709 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.922 5.938 8.968 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.451 7.570 8.611 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.647 6.194 7.046 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.659 7.484 6.428 1.00 0.00 H new ATOM 152 N LYS A 10 4.563 2.947 7.551 1.00 0.00 N ATOM 153 CA LYS A 10 4.453 1.546 8.050 1.00 0.00 C ATOM 154 C LYS A 10 3.667 1.516 9.363 1.00 0.00 C ATOM 155 O LYS A 10 2.972 0.565 9.661 1.00 0.00 O ATOM 156 CB LYS A 10 5.895 1.094 8.279 1.00 0.00 C ATOM 157 CG LYS A 10 6.536 1.957 9.366 1.00 0.00 C ATOM 158 CD LYS A 10 8.043 1.698 9.405 1.00 0.00 C ATOM 159 CE LYS A 10 8.426 1.115 10.767 1.00 0.00 C ATOM 160 NZ LYS A 10 8.879 2.286 11.571 1.00 0.00 N ATOM 0 H LYS A 10 5.516 3.290 7.428 1.00 0.00 H new ATOM 0 HA LYS A 10 3.929 0.896 7.349 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.915 0.045 8.574 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.464 1.176 7.353 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.343 3.011 9.168 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.092 1.728 10.335 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.325 1.008 8.610 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.587 2.626 9.229 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.577 0.618 11.237 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.218 0.372 10.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.159 1.968 12.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.692 2.735 11.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.103 2.973 11.651 1.00 0.00 H new ATOM 174 N GLN A 11 3.773 2.551 10.152 1.00 0.00 N ATOM 175 CA GLN A 11 3.032 2.581 11.447 1.00 0.00 C ATOM 176 C GLN A 11 1.523 2.516 11.193 1.00 0.00 C ATOM 177 O GLN A 11 0.778 1.943 11.963 1.00 0.00 O ATOM 178 CB GLN A 11 3.412 3.914 12.088 1.00 0.00 C ATOM 179 CG GLN A 11 4.789 3.791 12.745 1.00 0.00 C ATOM 180 CD GLN A 11 4.619 3.553 14.246 1.00 0.00 C ATOM 181 OE1 GLN A 11 3.729 2.839 14.663 1.00 0.00 O ATOM 182 NE2 GLN A 11 5.441 4.126 15.081 1.00 0.00 N ATOM 0 H GLN A 11 4.340 3.376 9.957 1.00 0.00 H new ATOM 0 HA GLN A 11 3.282 1.735 12.088 1.00 0.00 H new ATOM 0 HB2 GLN A 11 3.426 4.701 11.334 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.667 4.198 12.831 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.345 2.968 12.296 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.368 4.698 12.573 1.00 0.00 H new ATOM 0 HE21 GLN A 11 6.188 4.725 14.731 1.00 0.00 H new ATOM 0 HE22 GLN A 11 5.337 3.975 16.084 1.00 0.00 H new ATOM 191 N TYR A 12 1.068 3.099 10.118 1.00 0.00 N ATOM 192 CA TYR A 12 -0.393 3.069 9.816 1.00 0.00 C ATOM 193 C TYR A 12 -0.706 1.934 8.836 1.00 0.00 C ATOM 194 O TYR A 12 -1.845 1.703 8.484 1.00 0.00 O ATOM 195 CB TYR A 12 -0.693 4.426 9.178 1.00 0.00 C ATOM 196 CG TYR A 12 -1.225 5.371 10.228 1.00 0.00 C ATOM 197 CD1 TYR A 12 -2.411 5.068 10.906 1.00 0.00 C ATOM 198 CD2 TYR A 12 -0.532 6.551 10.525 1.00 0.00 C ATOM 199 CE1 TYR A 12 -2.905 5.944 11.880 1.00 0.00 C ATOM 200 CE2 TYR A 12 -1.026 7.427 11.499 1.00 0.00 C ATOM 201 CZ TYR A 12 -2.213 7.123 12.177 1.00 0.00 C ATOM 202 OH TYR A 12 -2.700 7.986 13.137 1.00 0.00 O ATOM 0 H TYR A 12 1.643 3.594 9.436 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.996 2.895 10.707 1.00 0.00 H new ATOM 0 HB2 TYR A 12 0.212 4.836 8.729 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.422 4.309 8.376 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -2.946 4.158 10.678 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.384 6.785 10.003 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -3.821 5.709 12.402 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.492 8.337 11.727 1.00 0.00 H new ATOM 0 HH TYR A 12 -2.099 8.755 13.221 1.00 0.00 H new ATOM 212 N LYS A 13 0.298 1.228 8.392 1.00 0.00 N ATOM 213 CA LYS A 13 0.058 0.110 7.433 1.00 0.00 C ATOM 214 C LYS A 13 -0.181 -1.200 8.189 1.00 0.00 C ATOM 215 O LYS A 13 0.483 -2.192 7.960 1.00 0.00 O ATOM 216 CB LYS A 13 1.339 0.019 6.602 1.00 0.00 C ATOM 217 CG LYS A 13 1.012 0.259 5.127 1.00 0.00 C ATOM 218 CD LYS A 13 1.742 1.513 4.639 1.00 0.00 C ATOM 219 CE LYS A 13 2.863 1.111 3.676 1.00 0.00 C ATOM 220 NZ LYS A 13 4.121 1.520 4.358 1.00 0.00 N ATOM 0 H LYS A 13 1.273 1.376 8.651 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.822 0.283 6.813 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.063 0.756 6.949 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.798 -0.962 6.728 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.312 -0.604 4.532 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.064 0.378 4.997 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.042 2.183 4.139 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.155 2.059 5.487 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.850 0.039 3.481 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.755 1.611 2.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.927 1.371 3.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.065 2.526 4.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.251 0.949 5.218 1.00 0.00 H new ATOM 234 N HIS A 14 -1.136 -1.222 9.078 1.00 0.00 N ATOM 235 CA HIS A 14 -1.406 -2.476 9.837 1.00 0.00 C ATOM 236 C HIS A 14 -2.361 -3.354 9.037 1.00 0.00 C ATOM 237 O HIS A 14 -2.482 -4.539 9.272 1.00 0.00 O ATOM 238 CB HIS A 14 -2.060 -2.020 11.141 1.00 0.00 C ATOM 239 CG HIS A 14 -1.015 -1.427 12.046 1.00 0.00 C ATOM 240 ND1 HIS A 14 -1.304 -1.012 13.335 1.00 0.00 N ATOM 241 CD2 HIS A 14 0.322 -1.173 11.861 1.00 0.00 C ATOM 242 CE1 HIS A 14 -0.166 -0.534 13.873 1.00 0.00 C ATOM 243 NE2 HIS A 14 0.856 -0.609 13.016 1.00 0.00 N ATOM 0 H HIS A 14 -1.737 -0.432 9.311 1.00 0.00 H new ATOM 0 HA HIS A 14 -0.504 -3.058 10.024 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.836 -1.284 10.933 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -2.545 -2.864 11.632 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.875 -1.380 10.957 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.089 -0.138 14.875 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.820 -0.316 13.174 1.00 0.00 H new ATOM 251 N TYR A 15 -3.017 -2.784 8.069 1.00 0.00 N ATOM 252 CA TYR A 15 -3.941 -3.586 7.224 1.00 0.00 C ATOM 253 C TYR A 15 -3.167 -4.148 6.029 1.00 0.00 C ATOM 254 O TYR A 15 -3.721 -4.802 5.168 1.00 0.00 O ATOM 255 CB TYR A 15 -5.027 -2.612 6.760 1.00 0.00 C ATOM 256 CG TYR A 15 -4.386 -1.367 6.196 1.00 0.00 C ATOM 257 CD1 TYR A 15 -3.627 -1.440 5.023 1.00 0.00 C ATOM 258 CD2 TYR A 15 -4.549 -0.139 6.849 1.00 0.00 C ATOM 259 CE1 TYR A 15 -3.031 -0.286 4.501 1.00 0.00 C ATOM 260 CE2 TYR A 15 -3.952 1.015 6.329 1.00 0.00 C ATOM 261 CZ TYR A 15 -3.193 0.941 5.154 1.00 0.00 C ATOM 262 OH TYR A 15 -2.605 2.079 4.642 1.00 0.00 O ATOM 0 H TYR A 15 -2.953 -1.796 7.826 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.376 -4.429 7.761 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -5.654 -3.084 6.004 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -5.677 -2.352 7.596 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.501 -2.387 4.520 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -5.136 -0.082 7.754 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -2.446 -0.343 3.595 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.076 1.962 6.833 1.00 0.00 H new ATOM 0 HH TYR A 15 -3.192 2.473 3.963 1.00 0.00 H new ATOM 272 N CYS A 16 -1.881 -3.898 5.970 1.00 0.00 N ATOM 273 CA CYS A 16 -1.071 -4.419 4.832 1.00 0.00 C ATOM 274 C CYS A 16 0.397 -4.544 5.248 1.00 0.00 C ATOM 275 O CYS A 16 1.073 -3.560 5.475 1.00 0.00 O ATOM 276 CB CYS A 16 -1.230 -3.379 3.723 1.00 0.00 C ATOM 277 SG CYS A 16 -2.608 -3.849 2.648 1.00 0.00 S ATOM 0 H CYS A 16 -1.361 -3.357 6.661 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.396 -5.408 4.509 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.412 -2.395 4.156 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.310 -3.307 3.143 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.411 -5.049 2.189 1.00 0.00 H new ATOM 282 N ILE A 17 0.895 -5.745 5.354 1.00 0.00 N ATOM 283 CA ILE A 17 2.318 -5.928 5.762 1.00 0.00 C ATOM 284 C ILE A 17 3.253 -5.655 4.579 1.00 0.00 C ATOM 285 O ILE A 17 3.915 -4.638 4.523 1.00 0.00 O ATOM 286 CB ILE A 17 2.416 -7.388 6.204 1.00 0.00 C ATOM 287 CG1 ILE A 17 1.360 -7.663 7.278 1.00 0.00 C ATOM 288 CG2 ILE A 17 3.807 -7.658 6.778 1.00 0.00 C ATOM 289 CD1 ILE A 17 1.763 -6.970 8.581 1.00 0.00 C ATOM 0 H ILE A 17 0.380 -6.607 5.176 1.00 0.00 H new ATOM 0 HA ILE A 17 2.612 -5.241 6.556 1.00 0.00 H new ATOM 0 HB ILE A 17 2.246 -8.040 5.347 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.387 -7.300 6.947 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.262 -8.736 7.440 1.00 0.00 H new ATOM 0 HG21 ILE A 17 3.875 -8.699 7.093 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.560 -7.459 6.015 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.979 -7.008 7.636 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.011 -7.166 9.345 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.727 -7.354 8.914 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.838 -5.896 8.413 1.00 0.00 H new ATOM 301 N LYS A 18 3.315 -6.553 3.634 1.00 0.00 N ATOM 302 CA LYS A 18 4.213 -6.338 2.460 1.00 0.00 C ATOM 303 C LYS A 18 3.466 -5.600 1.346 1.00 0.00 C ATOM 304 O LYS A 18 3.363 -6.077 0.234 1.00 0.00 O ATOM 305 CB LYS A 18 4.612 -7.739 1.998 1.00 0.00 C ATOM 306 CG LYS A 18 3.380 -8.472 1.459 1.00 0.00 C ATOM 307 CD LYS A 18 3.634 -9.980 1.477 1.00 0.00 C ATOM 308 CE LYS A 18 3.978 -10.424 2.900 1.00 0.00 C ATOM 309 NZ LYS A 18 5.373 -10.944 2.817 1.00 0.00 N ATOM 0 H LYS A 18 2.785 -7.424 3.622 1.00 0.00 H new ATOM 0 HA LYS A 18 5.082 -5.731 2.716 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.377 -7.674 1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.046 -8.297 2.828 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.507 -8.232 2.066 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.163 -8.141 0.443 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.751 -10.512 1.122 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.451 -10.230 0.800 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.908 -9.592 3.601 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.290 -11.194 3.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.691 -11.236 3.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.401 -11.761 2.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.001 -10.198 2.456 1.00 0.00 H new ATOM 323 N GLY A 19 2.946 -4.440 1.634 1.00 0.00 N ATOM 324 CA GLY A 19 2.209 -3.677 0.588 1.00 0.00 C ATOM 325 C GLY A 19 2.146 -2.201 0.977 1.00 0.00 C ATOM 326 O GLY A 19 2.231 -1.849 2.138 1.00 0.00 O ATOM 0 H GLY A 19 2.999 -3.988 2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.706 -3.788 -0.376 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.201 -4.077 0.475 1.00 0.00 H new ATOM 330 N ARG A 20 1.991 -1.333 0.017 1.00 0.00 N ATOM 331 CA ARG A 20 1.913 0.122 0.329 1.00 0.00 C ATOM 332 C ARG A 20 0.502 0.639 0.041 1.00 0.00 C ATOM 333 O ARG A 20 -0.121 0.255 -0.928 1.00 0.00 O ATOM 334 CB ARG A 20 2.929 0.785 -0.602 1.00 0.00 C ATOM 335 CG ARG A 20 4.228 1.046 0.163 1.00 0.00 C ATOM 336 CD ARG A 20 5.424 0.730 -0.738 1.00 0.00 C ATOM 337 NE ARG A 20 5.470 1.846 -1.722 1.00 0.00 N ATOM 338 CZ ARG A 20 6.582 2.123 -2.346 1.00 0.00 C ATOM 339 NH1 ARG A 20 7.234 1.177 -2.964 1.00 0.00 N ATOM 340 NH2 ARG A 20 7.041 3.343 -2.349 1.00 0.00 N ATOM 0 H ARG A 20 1.915 -1.568 -0.973 1.00 0.00 H new ATOM 0 HA ARG A 20 2.127 0.335 1.376 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.123 0.143 -1.461 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.527 1.722 -0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 20 4.269 2.086 0.488 1.00 0.00 H new ATOM 0 HG3 ARG A 20 4.263 0.430 1.061 1.00 0.00 H new ATOM 0 HD2 ARG A 20 6.348 0.673 -0.162 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.299 -0.231 -1.237 1.00 0.00 H new ATOM 0 HE ARG A 20 4.631 2.395 -1.909 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.874 0.223 -2.959 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.103 1.392 -3.452 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.531 4.081 -1.864 1.00 0.00 H new ATOM 0 HH22 ARG A 20 7.910 3.560 -2.837 1.00 0.00 H new ATOM 354 N CYS A 21 -0.010 1.500 0.875 1.00 0.00 N ATOM 355 CA CYS A 21 -1.385 2.028 0.643 1.00 0.00 C ATOM 356 C CYS A 21 -1.342 3.533 0.371 1.00 0.00 C ATOM 357 O CYS A 21 -0.847 4.306 1.169 1.00 0.00 O ATOM 358 CB CYS A 21 -2.144 1.740 1.936 1.00 0.00 C ATOM 359 SG CYS A 21 -3.760 2.553 1.881 1.00 0.00 S ATOM 0 H CYS A 21 0.461 1.861 1.705 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.860 1.566 -0.222 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.270 0.665 2.064 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.574 2.099 2.793 1.00 0.00 H new ATOM 0 HG CYS A 21 -4.052 2.854 0.651 1.00 0.00 H new ATOM 364 N ARG A 22 -1.865 3.954 -0.746 1.00 0.00 N ATOM 365 CA ARG A 22 -1.865 5.408 -1.072 1.00 0.00 C ATOM 366 C ARG A 22 -3.199 6.033 -0.658 1.00 0.00 C ATOM 367 O ARG A 22 -4.224 5.794 -1.266 1.00 0.00 O ATOM 368 CB ARG A 22 -1.686 5.475 -2.588 1.00 0.00 C ATOM 369 CG ARG A 22 -1.142 6.850 -2.977 1.00 0.00 C ATOM 370 CD ARG A 22 0.380 6.776 -3.123 1.00 0.00 C ATOM 371 NE ARG A 22 0.660 7.289 -4.492 1.00 0.00 N ATOM 372 CZ ARG A 22 0.719 6.462 -5.500 1.00 0.00 C ATOM 373 NH1 ARG A 22 -0.379 6.047 -6.070 1.00 0.00 N ATOM 374 NH2 ARG A 22 1.876 6.052 -5.940 1.00 0.00 N ATOM 0 H ARG A 22 -2.294 3.353 -1.450 1.00 0.00 H new ATOM 0 HA ARG A 22 -1.079 5.953 -0.549 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.001 4.694 -2.919 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.639 5.295 -3.086 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.592 7.179 -3.914 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.410 7.586 -2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.879 7.380 -2.365 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.739 5.754 -3.003 1.00 0.00 H new ATOM 0 HE ARG A 22 0.806 8.287 -4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.284 6.369 -5.728 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.332 5.401 -6.858 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.735 6.378 -5.496 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.922 5.406 -6.728 1.00 0.00 H new ATOM 388 N PHE A 23 -3.198 6.825 0.379 1.00 0.00 N ATOM 389 CA PHE A 23 -4.469 7.457 0.837 1.00 0.00 C ATOM 390 C PHE A 23 -4.665 8.819 0.166 1.00 0.00 C ATOM 391 O PHE A 23 -3.935 9.757 0.417 1.00 0.00 O ATOM 392 CB PHE A 23 -4.302 7.626 2.347 1.00 0.00 C ATOM 393 CG PHE A 23 -5.661 7.687 3.001 1.00 0.00 C ATOM 394 CD1 PHE A 23 -6.589 8.653 2.595 1.00 0.00 C ATOM 395 CD2 PHE A 23 -5.992 6.779 4.013 1.00 0.00 C ATOM 396 CE1 PHE A 23 -7.850 8.710 3.201 1.00 0.00 C ATOM 397 CE2 PHE A 23 -7.253 6.836 4.619 1.00 0.00 C ATOM 398 CZ PHE A 23 -8.182 7.801 4.214 1.00 0.00 C ATOM 0 H PHE A 23 -2.373 7.062 0.929 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.341 6.854 0.583 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.727 6.795 2.755 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.742 8.536 2.562 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.333 9.354 1.815 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -5.275 6.035 4.327 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.567 9.455 2.888 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.509 6.135 5.400 1.00 0.00 H new ATOM 0 HZ PHE A 23 -9.154 7.845 4.682 1.00 0.00 H new ATOM 408 N VAL A 24 -5.651 8.937 -0.681 1.00 0.00 N ATOM 409 CA VAL A 24 -5.898 10.241 -1.360 1.00 0.00 C ATOM 410 C VAL A 24 -6.696 11.163 -0.437 1.00 0.00 C ATOM 411 O VAL A 24 -7.842 10.898 -0.119 1.00 0.00 O ATOM 412 CB VAL A 24 -6.710 9.894 -2.606 1.00 0.00 C ATOM 413 CG1 VAL A 24 -6.919 11.154 -3.448 1.00 0.00 C ATOM 414 CG2 VAL A 24 -5.958 8.848 -3.431 1.00 0.00 C ATOM 0 H VAL A 24 -6.296 8.188 -0.932 1.00 0.00 H new ATOM 0 HA VAL A 24 -4.974 10.760 -1.613 1.00 0.00 H new ATOM 0 HB VAL A 24 -7.678 9.493 -2.307 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -7.499 10.905 -4.337 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -7.456 11.899 -2.861 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.951 11.557 -3.747 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -6.538 8.600 -4.320 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.989 9.248 -3.729 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.811 7.949 -2.832 1.00 0.00 H new ATOM 424 N VAL A 25 -6.097 12.240 0.000 1.00 0.00 N ATOM 425 CA VAL A 25 -6.811 13.184 0.909 1.00 0.00 C ATOM 426 C VAL A 25 -7.816 14.029 0.123 1.00 0.00 C ATOM 427 O VAL A 25 -9.009 13.942 0.336 1.00 0.00 O ATOM 428 CB VAL A 25 -5.715 14.067 1.502 1.00 0.00 C ATOM 429 CG1 VAL A 25 -6.326 15.014 2.537 1.00 0.00 C ATOM 430 CG2 VAL A 25 -4.660 13.188 2.175 1.00 0.00 C ATOM 0 H VAL A 25 -5.141 12.507 -0.235 1.00 0.00 H new ATOM 0 HA VAL A 25 -7.377 12.661 1.680 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.249 14.650 0.707 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -5.544 15.644 2.960 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.077 15.641 2.057 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -6.793 14.432 3.332 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.878 13.818 2.598 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.125 12.605 2.969 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.224 12.514 1.438 1.00 0.00 H new ATOM 440 N ALA A 26 -7.344 14.848 -0.783 1.00 0.00 N ATOM 441 CA ALA A 26 -8.280 15.696 -1.582 1.00 0.00 C ATOM 442 C ALA A 26 -9.506 14.875 -1.979 1.00 0.00 C ATOM 443 O ALA A 26 -10.634 15.262 -1.741 1.00 0.00 O ATOM 444 CB ALA A 26 -7.484 16.111 -2.820 1.00 0.00 C ATOM 0 H ALA A 26 -6.355 14.966 -1.003 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.638 16.562 -1.026 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -8.106 16.738 -3.459 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.599 16.669 -2.514 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -7.179 15.222 -3.371 1.00 0.00 H new ATOM 450 N GLU A 27 -9.290 13.729 -2.560 1.00 0.00 N ATOM 451 CA GLU A 27 -10.434 12.861 -2.953 1.00 0.00 C ATOM 452 C GLU A 27 -10.471 11.640 -2.032 1.00 0.00 C ATOM 453 O GLU A 27 -9.818 10.648 -2.283 1.00 0.00 O ATOM 454 CB GLU A 27 -10.146 12.445 -4.396 1.00 0.00 C ATOM 455 CG GLU A 27 -11.065 11.286 -4.787 1.00 0.00 C ATOM 456 CD GLU A 27 -11.651 11.546 -6.176 1.00 0.00 C ATOM 457 OE1 GLU A 27 -10.938 11.344 -7.145 1.00 0.00 O ATOM 458 OE2 GLU A 27 -12.803 11.942 -6.247 1.00 0.00 O ATOM 0 H GLU A 27 -8.367 13.355 -2.780 1.00 0.00 H new ATOM 0 HA GLU A 27 -11.397 13.364 -2.873 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.303 13.289 -5.067 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.103 12.146 -4.498 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -10.508 10.349 -4.785 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -11.867 11.181 -4.056 1.00 0.00 H new ATOM 465 N GLN A 28 -11.216 11.721 -0.958 1.00 0.00 N ATOM 466 CA GLN A 28 -11.294 10.581 0.007 1.00 0.00 C ATOM 467 C GLN A 28 -11.232 9.237 -0.723 1.00 0.00 C ATOM 468 O GLN A 28 -12.241 8.696 -1.133 1.00 0.00 O ATOM 469 CB GLN A 28 -12.643 10.748 0.705 1.00 0.00 C ATOM 470 CG GLN A 28 -12.561 10.175 2.122 1.00 0.00 C ATOM 471 CD GLN A 28 -12.396 11.317 3.126 1.00 0.00 C ATOM 472 OE1 GLN A 28 -11.549 12.171 2.960 1.00 0.00 O ATOM 473 NE2 GLN A 28 -13.177 11.368 4.171 1.00 0.00 N ATOM 0 H GLN A 28 -11.778 12.534 -0.706 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.460 10.588 0.709 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.916 11.803 0.743 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -13.422 10.237 0.140 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.462 9.605 2.348 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -11.721 9.485 2.199 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.889 10.651 4.311 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.075 12.125 4.847 1.00 0.00 H new ATOM 482 N THR A 29 -10.056 8.693 -0.886 1.00 0.00 N ATOM 483 CA THR A 29 -9.938 7.381 -1.587 1.00 0.00 C ATOM 484 C THR A 29 -8.739 6.595 -1.048 1.00 0.00 C ATOM 485 O THR A 29 -7.657 6.654 -1.598 1.00 0.00 O ATOM 486 CB THR A 29 -9.732 7.734 -3.062 1.00 0.00 C ATOM 487 OG1 THR A 29 -10.961 8.185 -3.613 1.00 0.00 O ATOM 488 CG2 THR A 29 -9.251 6.498 -3.824 1.00 0.00 C ATOM 0 H THR A 29 -9.176 9.097 -0.566 1.00 0.00 H new ATOM 0 HA THR A 29 -10.818 6.755 -1.438 1.00 0.00 H new ATOM 0 HB THR A 29 -8.983 8.522 -3.147 1.00 0.00 H new ATOM 0 HG1 THR A 29 -10.929 8.109 -4.590 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.105 6.752 -4.874 1.00 0.00 H new ATOM 0 HG22 THR A 29 -8.308 6.153 -3.400 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.997 5.707 -3.742 1.00 0.00 H new ATOM 496 N PRO A 30 -8.980 5.880 0.018 1.00 0.00 N ATOM 497 CA PRO A 30 -7.915 5.065 0.651 1.00 0.00 C ATOM 498 C PRO A 30 -7.605 3.832 -0.203 1.00 0.00 C ATOM 499 O PRO A 30 -8.264 2.816 -0.104 1.00 0.00 O ATOM 500 CB PRO A 30 -8.523 4.659 1.990 1.00 0.00 C ATOM 501 CG PRO A 30 -10.002 4.718 1.781 1.00 0.00 C ATOM 502 CD PRO A 30 -10.259 5.767 0.729 1.00 0.00 C ATOM 0 HA PRO A 30 -6.973 5.602 0.761 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.206 3.657 2.279 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.210 5.335 2.786 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -10.385 3.749 1.460 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -10.513 4.971 2.710 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -11.064 5.469 0.057 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.552 6.717 1.176 1.00 0.00 H new ATOM 510 N SER A 31 -6.604 3.910 -1.037 1.00 0.00 N ATOM 511 CA SER A 31 -6.253 2.740 -1.892 1.00 0.00 C ATOM 512 C SER A 31 -5.148 1.916 -1.226 1.00 0.00 C ATOM 513 O SER A 31 -4.123 2.438 -0.835 1.00 0.00 O ATOM 514 CB SER A 31 -5.759 3.342 -3.206 1.00 0.00 C ATOM 515 OG SER A 31 -4.537 4.031 -2.977 1.00 0.00 O ATOM 0 H SER A 31 -6.014 4.733 -1.163 1.00 0.00 H new ATOM 0 HA SER A 31 -7.099 2.071 -2.047 1.00 0.00 H new ATOM 0 HB2 SER A 31 -5.613 2.556 -3.947 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.506 4.026 -3.609 1.00 0.00 H new ATOM 0 HG SER A 31 -4.727 4.936 -2.652 1.00 0.00 H new ATOM 521 N CYS A 32 -5.348 0.633 -1.091 1.00 0.00 N ATOM 522 CA CYS A 32 -4.309 -0.220 -0.445 1.00 0.00 C ATOM 523 C CYS A 32 -3.605 -1.091 -1.490 1.00 0.00 C ATOM 524 O CYS A 32 -4.087 -2.143 -1.863 1.00 0.00 O ATOM 525 CB CYS A 32 -5.075 -1.088 0.553 1.00 0.00 C ATOM 526 SG CYS A 32 -6.351 -2.030 -0.321 1.00 0.00 S ATOM 0 H CYS A 32 -6.185 0.139 -1.400 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.534 0.373 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.390 -1.767 1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.531 -0.462 1.320 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.895 -2.409 -1.478 1.00 0.00 H new ATOM 531 N VAL A 33 -2.467 -0.663 -1.964 1.00 0.00 N ATOM 532 CA VAL A 33 -1.729 -1.467 -2.981 1.00 0.00 C ATOM 533 C VAL A 33 -0.755 -2.426 -2.289 1.00 0.00 C ATOM 534 O VAL A 33 -0.228 -2.134 -1.234 1.00 0.00 O ATOM 535 CB VAL A 33 -0.963 -0.442 -3.818 1.00 0.00 C ATOM 536 CG1 VAL A 33 0.074 -1.161 -4.682 1.00 0.00 C ATOM 537 CG2 VAL A 33 -1.941 0.313 -4.721 1.00 0.00 C ATOM 0 H VAL A 33 -2.015 0.210 -1.691 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.397 -2.074 -3.591 1.00 0.00 H new ATOM 0 HB VAL A 33 -0.460 0.263 -3.156 1.00 0.00 H new ATOM 0 HG11 VAL A 33 0.620 -0.430 -5.279 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.771 -1.700 -4.041 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.429 -1.866 -5.343 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.395 1.044 -5.318 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -2.444 -0.392 -5.382 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -2.681 0.826 -4.107 1.00 0.00 H new ATOM 547 N CYS A 34 -0.512 -3.568 -2.872 1.00 0.00 N ATOM 548 CA CYS A 34 0.427 -4.542 -2.242 1.00 0.00 C ATOM 549 C CYS A 34 1.490 -4.984 -3.250 1.00 0.00 C ATOM 550 O CYS A 34 1.319 -4.854 -4.446 1.00 0.00 O ATOM 551 CB CYS A 34 -0.448 -5.726 -1.829 1.00 0.00 C ATOM 552 SG CYS A 34 -1.919 -5.120 -0.965 1.00 0.00 S ATOM 0 H CYS A 34 -0.922 -3.869 -3.756 1.00 0.00 H new ATOM 0 HA CYS A 34 0.958 -4.112 -1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.741 -6.299 -2.709 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.115 -6.399 -1.182 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.838 -5.426 0.296 1.00 0.00 H new ATOM 557 N ASP A 35 2.588 -5.506 -2.775 1.00 0.00 N ATOM 558 CA ASP A 35 3.665 -5.957 -3.704 1.00 0.00 C ATOM 559 C ASP A 35 3.119 -7.006 -4.678 1.00 0.00 C ATOM 560 O ASP A 35 2.644 -8.051 -4.277 1.00 0.00 O ATOM 561 CB ASP A 35 4.735 -6.569 -2.800 1.00 0.00 C ATOM 562 CG ASP A 35 5.756 -5.497 -2.416 1.00 0.00 C ATOM 563 OD1 ASP A 35 5.589 -4.367 -2.845 1.00 0.00 O ATOM 564 OD2 ASP A 35 6.688 -5.824 -1.700 1.00 0.00 O ATOM 0 H ASP A 35 2.787 -5.640 -1.784 1.00 0.00 H new ATOM 0 HA ASP A 35 4.060 -5.140 -4.308 1.00 0.00 H new ATOM 0 HB2 ASP A 35 4.274 -6.984 -1.904 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.232 -7.392 -3.314 1.00 0.00 H new ATOM 569 N GLU A 36 3.183 -6.737 -5.953 1.00 0.00 N ATOM 570 CA GLU A 36 2.667 -7.720 -6.950 1.00 0.00 C ATOM 571 C GLU A 36 3.160 -9.129 -6.607 1.00 0.00 C ATOM 572 O GLU A 36 2.483 -10.110 -6.845 1.00 0.00 O ATOM 573 CB GLU A 36 3.240 -7.263 -8.292 1.00 0.00 C ATOM 574 CG GLU A 36 2.229 -7.549 -9.403 1.00 0.00 C ATOM 575 CD GLU A 36 1.828 -6.236 -10.080 1.00 0.00 C ATOM 576 OE1 GLU A 36 1.782 -5.229 -9.392 1.00 0.00 O ATOM 577 OE2 GLU A 36 1.575 -6.261 -11.273 1.00 0.00 O ATOM 0 H GLU A 36 3.570 -5.880 -6.348 1.00 0.00 H new ATOM 0 HA GLU A 36 1.578 -7.759 -6.965 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.467 -6.198 -8.258 1.00 0.00 H new ATOM 0 HB3 GLU A 36 4.176 -7.783 -8.495 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.661 -8.231 -10.135 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.348 -8.041 -8.990 1.00 0.00 H new ATOM 584 N GLY A 37 4.334 -9.236 -6.048 1.00 0.00 N ATOM 585 CA GLY A 37 4.869 -10.580 -5.690 1.00 0.00 C ATOM 586 C GLY A 37 4.441 -10.937 -4.265 1.00 0.00 C ATOM 587 O GLY A 37 5.215 -11.458 -3.487 1.00 0.00 O ATOM 0 H GLY A 37 4.946 -8.451 -5.824 1.00 0.00 H new ATOM 0 HA2 GLY A 37 4.499 -11.329 -6.390 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.956 -10.582 -5.766 1.00 0.00 H new ATOM 591 N TYR A 38 3.215 -10.659 -3.917 1.00 0.00 N ATOM 592 CA TYR A 38 2.740 -10.983 -2.541 1.00 0.00 C ATOM 593 C TYR A 38 1.498 -11.884 -2.603 1.00 0.00 C ATOM 594 O TYR A 38 0.906 -12.069 -3.648 1.00 0.00 O ATOM 595 CB TYR A 38 2.427 -9.618 -1.899 1.00 0.00 C ATOM 596 CG TYR A 38 0.962 -9.268 -2.061 1.00 0.00 C ATOM 597 CD1 TYR A 38 0.387 -9.217 -3.336 1.00 0.00 C ATOM 598 CD2 TYR A 38 0.180 -8.999 -0.931 1.00 0.00 C ATOM 599 CE1 TYR A 38 -0.968 -8.896 -3.482 1.00 0.00 C ATOM 600 CE2 TYR A 38 -1.175 -8.680 -1.077 1.00 0.00 C ATOM 601 CZ TYR A 38 -1.749 -8.628 -2.352 1.00 0.00 C ATOM 602 OH TYR A 38 -3.086 -8.314 -2.495 1.00 0.00 O ATOM 0 H TYR A 38 2.522 -10.222 -4.524 1.00 0.00 H new ATOM 0 HA TYR A 38 3.479 -11.533 -1.959 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.684 -9.642 -0.840 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.043 -8.845 -2.359 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.989 -9.425 -4.208 1.00 0.00 H new ATOM 0 HD2 TYR A 38 0.622 -9.038 0.053 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -1.410 -8.855 -4.466 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.778 -8.474 -0.205 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.482 -8.158 -1.612 1.00 0.00 H new ATOM 612 N ILE A 39 1.101 -12.440 -1.491 1.00 0.00 N ATOM 613 CA ILE A 39 -0.100 -13.326 -1.486 1.00 0.00 C ATOM 614 C ILE A 39 -0.808 -13.247 -0.129 1.00 0.00 C ATOM 615 O ILE A 39 -0.194 -12.988 0.886 1.00 0.00 O ATOM 616 CB ILE A 39 0.447 -14.734 -1.724 1.00 0.00 C ATOM 617 CG1 ILE A 39 0.917 -14.860 -3.176 1.00 0.00 C ATOM 618 CG2 ILE A 39 -0.653 -15.762 -1.457 1.00 0.00 C ATOM 619 CD1 ILE A 39 1.558 -16.233 -3.386 1.00 0.00 C ATOM 0 H ILE A 39 1.555 -12.320 -0.586 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.830 -13.039 -2.243 1.00 0.00 H new ATOM 0 HB ILE A 39 1.285 -14.915 -1.051 1.00 0.00 H new ATOM 0 HG12 ILE A 39 0.074 -14.733 -3.855 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.634 -14.072 -3.407 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.262 -16.765 -1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.990 -15.674 -0.424 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -1.492 -15.581 -2.129 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.893 -16.324 -4.419 1.00 0.00 H new ATOM 0 HD12 ILE A 39 2.411 -16.342 -2.717 1.00 0.00 H new ATOM 0 HD13 ILE A 39 0.827 -17.012 -3.172 1.00 0.00 H new ATOM 631 N GLY A 40 -2.095 -13.470 -0.103 1.00 0.00 N ATOM 632 CA GLY A 40 -2.836 -13.408 1.191 1.00 0.00 C ATOM 633 C GLY A 40 -3.781 -12.205 1.187 1.00 0.00 C ATOM 634 O GLY A 40 -3.768 -11.397 0.279 1.00 0.00 O ATOM 0 H GLY A 40 -2.664 -13.692 -0.920 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.402 -14.327 1.341 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.133 -13.328 2.020 1.00 0.00 H new ATOM 638 N ALA A 41 -4.601 -12.079 2.195 1.00 0.00 N ATOM 639 CA ALA A 41 -5.546 -10.926 2.247 1.00 0.00 C ATOM 640 C ALA A 41 -4.878 -9.725 2.923 1.00 0.00 C ATOM 641 O ALA A 41 -4.983 -8.606 2.464 1.00 0.00 O ATOM 642 CB ALA A 41 -6.732 -11.417 3.077 1.00 0.00 C ATOM 0 H ALA A 41 -4.658 -12.723 2.984 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.854 -10.601 1.253 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.472 -10.621 3.160 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -7.183 -12.282 2.591 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.388 -11.698 4.072 1.00 0.00 H new ATOM 648 N ARG A 42 -4.191 -9.949 4.010 1.00 0.00 N ATOM 649 CA ARG A 42 -3.518 -8.817 4.711 1.00 0.00 C ATOM 650 C ARG A 42 -2.077 -8.675 4.217 1.00 0.00 C ATOM 651 O ARG A 42 -1.246 -8.061 4.858 1.00 0.00 O ATOM 652 CB ARG A 42 -3.543 -9.197 6.191 1.00 0.00 C ATOM 653 CG ARG A 42 -4.831 -8.672 6.826 1.00 0.00 C ATOM 654 CD ARG A 42 -4.512 -8.043 8.183 1.00 0.00 C ATOM 655 NE ARG A 42 -5.177 -8.927 9.180 1.00 0.00 N ATOM 656 CZ ARG A 42 -5.023 -8.700 10.456 1.00 0.00 C ATOM 657 NH1 ARG A 42 -3.955 -9.131 11.069 1.00 0.00 N ATOM 658 NH2 ARG A 42 -5.938 -8.043 11.116 1.00 0.00 N ATOM 0 H ARG A 42 -4.066 -10.864 4.443 1.00 0.00 H new ATOM 0 HA ARG A 42 -4.013 -7.863 4.528 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.485 -10.280 6.301 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.676 -8.778 6.701 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -5.297 -7.935 6.172 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -5.546 -9.486 6.949 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.436 -7.995 8.353 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.891 -7.023 8.245 1.00 0.00 H new ATOM 0 HE ARG A 42 -5.752 -9.709 8.866 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -3.242 -9.644 10.551 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.833 -8.954 12.066 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -6.772 -7.708 10.634 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -5.819 -7.865 12.113 1.00 0.00 H new ATOM 672 N CYS A 43 -1.774 -9.239 3.080 1.00 0.00 N ATOM 673 CA CYS A 43 -0.387 -9.134 2.543 1.00 0.00 C ATOM 674 C CYS A 43 0.599 -9.791 3.514 1.00 0.00 C ATOM 675 O CYS A 43 1.671 -9.278 3.766 1.00 0.00 O ATOM 676 CB CYS A 43 -0.114 -7.632 2.434 1.00 0.00 C ATOM 677 SG CYS A 43 -1.533 -6.807 1.668 1.00 0.00 S ATOM 0 H CYS A 43 -2.426 -9.767 2.500 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.274 -9.636 1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.072 -7.214 3.423 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.784 -7.458 1.841 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.395 -6.816 0.375 1.00 0.00 H new ATOM 682 N GLU A 44 0.242 -10.922 4.062 1.00 0.00 N ATOM 683 CA GLU A 44 1.158 -11.609 5.020 1.00 0.00 C ATOM 684 C GLU A 44 1.933 -12.722 4.313 1.00 0.00 C ATOM 685 O GLU A 44 3.013 -13.098 4.725 1.00 0.00 O ATOM 686 CB GLU A 44 0.241 -12.197 6.093 1.00 0.00 C ATOM 687 CG GLU A 44 -0.607 -13.314 5.481 1.00 0.00 C ATOM 688 CD GLU A 44 -0.013 -14.672 5.860 1.00 0.00 C ATOM 689 OE1 GLU A 44 0.483 -14.793 6.967 1.00 0.00 O ATOM 690 OE2 GLU A 44 -0.065 -15.570 5.034 1.00 0.00 O ATOM 0 H GLU A 44 -0.642 -11.399 3.888 1.00 0.00 H new ATOM 0 HA GLU A 44 1.897 -10.927 5.441 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.834 -12.587 6.920 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.403 -11.419 6.502 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.634 -13.242 5.838 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.638 -13.209 4.397 1.00 0.00 H new ATOM 697 N ARG A 45 1.395 -13.254 3.249 1.00 0.00 N ATOM 698 CA ARG A 45 2.107 -14.341 2.518 1.00 0.00 C ATOM 699 C ARG A 45 2.995 -13.741 1.424 1.00 0.00 C ATOM 700 O ARG A 45 2.818 -12.609 1.019 1.00 0.00 O ATOM 701 CB ARG A 45 1.002 -15.200 1.903 1.00 0.00 C ATOM 702 CG ARG A 45 1.132 -16.638 2.409 1.00 0.00 C ATOM 703 CD ARG A 45 1.544 -17.551 1.252 1.00 0.00 C ATOM 704 NE ARG A 45 2.298 -18.665 1.888 1.00 0.00 N ATOM 705 CZ ARG A 45 2.839 -19.593 1.147 1.00 0.00 C ATOM 706 NH1 ARG A 45 2.502 -19.703 -0.109 1.00 0.00 N ATOM 707 NH2 ARG A 45 3.718 -20.410 1.661 1.00 0.00 N ATOM 0 H ARG A 45 0.494 -12.983 2.855 1.00 0.00 H new ATOM 0 HA ARG A 45 2.755 -14.925 3.172 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.024 -14.797 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 45 1.073 -15.178 0.816 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.872 -16.688 3.207 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.185 -16.973 2.831 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.672 -17.922 0.713 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.162 -17.018 0.530 1.00 0.00 H new ATOM 0 HE ARG A 45 2.392 -18.703 2.903 1.00 0.00 H new ATOM 0 HH11 ARG A 45 1.816 -19.064 -0.511 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.924 -20.428 -0.689 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.982 -20.323 2.642 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.140 -21.135 1.081 1.00 0.00 H new ATOM 721 N VAL A 46 3.950 -14.489 0.943 1.00 0.00 N ATOM 722 CA VAL A 46 4.848 -13.957 -0.124 1.00 0.00 C ATOM 723 C VAL A 46 4.723 -14.804 -1.392 1.00 0.00 C ATOM 724 O VAL A 46 4.256 -15.926 -1.357 1.00 0.00 O ATOM 725 CB VAL A 46 6.258 -14.061 0.456 1.00 0.00 C ATOM 726 CG1 VAL A 46 6.662 -15.533 0.556 1.00 0.00 C ATOM 727 CG2 VAL A 46 7.240 -13.324 -0.456 1.00 0.00 C ATOM 0 H VAL A 46 4.148 -15.444 1.241 1.00 0.00 H new ATOM 0 HA VAL A 46 4.597 -12.933 -0.402 1.00 0.00 H new ATOM 0 HB VAL A 46 6.276 -13.611 1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 46 7.668 -15.607 0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 46 5.963 -16.059 1.206 1.00 0.00 H new ATOM 0 HG13 VAL A 46 6.644 -15.984 -0.436 1.00 0.00 H new ATOM 0 HG21 VAL A 46 8.246 -13.398 -0.043 1.00 0.00 H new ATOM 0 HG22 VAL A 46 7.222 -13.773 -1.449 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.953 -12.275 -0.527 1.00 0.00 H new