USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A 39 CDCD :(H bumps) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot -109:sc= 1.24 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -50:sc= 0.782 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 5:sc= 1.08 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS :FLIP no HD1:sc= -2.5 F(o=-4.8!,f=-2.5) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 10.486 -6.141 -12.290 1.00 0.00 C HETATM 2 O ACE A 0 9.676 -5.266 -11.995 1.00 0.00 O HETATM 3 CH3 ACE A 0 11.688 -5.815 -13.110 1.00 0.00 C HETATM 0 H1 ACE A 0 12.589 -6.052 -12.545 1.00 0.00 H new HETATM 0 H2 ACE A 0 11.671 -6.401 -14.029 1.00 0.00 H new HETATM 0 H3 ACE A 0 11.683 -4.753 -13.357 1.00 0.00 H new ATOM 7 N TRP A 1 10.383 -7.412 -11.928 1.00 0.00 N ATOM 8 CA TRP A 1 9.262 -7.873 -11.128 1.00 0.00 C ATOM 9 C TRP A 1 9.520 -9.335 -10.753 1.00 0.00 C ATOM 10 O TRP A 1 8.855 -10.236 -11.262 1.00 0.00 O ATOM 11 CB TRP A 1 7.939 -7.670 -11.868 1.00 0.00 C ATOM 12 CG TRP A 1 6.702 -7.790 -10.975 1.00 0.00 C ATOM 13 CD1 TRP A 1 6.029 -8.900 -10.643 1.00 0.00 C ATOM 14 CD2 TRP A 1 6.014 -6.711 -10.310 1.00 0.00 C ATOM 15 NE1 TRP A 1 4.962 -8.617 -9.815 1.00 0.00 N ATOM 16 CE2 TRP A 1 4.952 -7.242 -9.607 1.00 0.00 C ATOM 17 CE3 TRP A 1 6.279 -5.330 -10.302 1.00 0.00 C ATOM 18 CZ2 TRP A 1 4.071 -6.466 -8.844 1.00 0.00 C ATOM 19 CZ3 TRP A 1 5.389 -4.567 -9.534 1.00 0.00 C ATOM 20 CH2 TRP A 1 4.316 -5.087 -8.822 1.00 0.00 C ATOM 0 H TRP A 1 11.058 -8.136 -12.174 1.00 0.00 H new ATOM 0 HA TRP A 1 9.175 -7.288 -10.212 1.00 0.00 H new ATOM 0 HB2 TRP A 1 7.943 -6.685 -12.335 1.00 0.00 H new ATOM 0 HB3 TRP A 1 7.867 -8.403 -12.671 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.289 -9.892 -10.981 1.00 0.00 H new ATOM 0 HE1 TRP A 1 4.303 -9.292 -9.427 1.00 0.00 H new ATOM 0 HE3 TRP A 1 7.103 -4.892 -10.845 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 3.247 -6.907 -8.302 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 5.549 -3.500 -9.493 1.00 0.00 H new ATOM 0 HH2 TRP A 1 3.673 -4.431 -8.254 1.00 0.00 H new ATOM 31 N PRO A 2 10.477 -9.572 -9.834 1.00 0.00 N ATOM 32 CA PRO A 2 10.871 -10.925 -9.384 1.00 0.00 C ATOM 33 C PRO A 2 9.800 -11.575 -8.479 1.00 0.00 C ATOM 34 O PRO A 2 8.850 -10.891 -8.104 1.00 0.00 O ATOM 35 CB PRO A 2 12.197 -10.697 -8.648 1.00 0.00 C ATOM 36 CG PRO A 2 12.025 -9.316 -8.022 1.00 0.00 C ATOM 37 CD PRO A 2 11.255 -8.549 -9.096 1.00 0.00 C ATOM 0 HA PRO A 2 10.974 -11.625 -10.213 1.00 0.00 H new ATOM 0 HB2 PRO A 2 12.372 -11.462 -7.891 1.00 0.00 H new ATOM 0 HB3 PRO A 2 13.045 -10.725 -9.332 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.472 -9.363 -7.084 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.985 -8.849 -7.802 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.598 -7.803 -8.650 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.935 -8.017 -9.762 1.00 0.00 H new ATOM 45 N PRO A 3 9.875 -12.895 -8.227 1.00 0.00 N ATOM 46 CA PRO A 3 9.021 -13.579 -7.229 1.00 0.00 C ATOM 47 C PRO A 3 9.333 -13.242 -5.756 1.00 0.00 C ATOM 48 O PRO A 3 8.533 -13.542 -4.876 1.00 0.00 O ATOM 49 CB PRO A 3 9.181 -15.071 -7.530 1.00 0.00 C ATOM 50 CG PRO A 3 10.578 -15.163 -8.141 1.00 0.00 C ATOM 51 CD PRO A 3 10.683 -13.883 -8.971 1.00 0.00 C ATOM 0 HA PRO A 3 7.991 -13.236 -7.327 1.00 0.00 H new ATOM 0 HB2 PRO A 3 9.098 -15.674 -6.626 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.416 -15.425 -8.221 1.00 0.00 H new ATOM 0 HG2 PRO A 3 11.351 -15.209 -7.374 1.00 0.00 H new ATOM 0 HG3 PRO A 3 10.689 -16.054 -8.759 1.00 0.00 H new ATOM 0 HD2 PRO A 3 11.718 -13.557 -9.069 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.299 -14.031 -9.980 1.00 0.00 H new ATOM 59 N ARG A 4 10.574 -12.819 -5.505 1.00 0.00 N ATOM 60 CA ARG A 4 11.056 -12.284 -4.209 1.00 0.00 C ATOM 61 C ARG A 4 10.170 -11.161 -3.626 1.00 0.00 C ATOM 62 O ARG A 4 9.212 -10.713 -4.249 1.00 0.00 O ATOM 63 CB ARG A 4 12.468 -11.729 -4.437 1.00 0.00 C ATOM 64 CG ARG A 4 13.595 -12.761 -4.331 1.00 0.00 C ATOM 65 CD ARG A 4 13.944 -13.066 -2.870 1.00 0.00 C ATOM 66 NE ARG A 4 15.198 -13.840 -2.796 1.00 0.00 N ATOM 67 CZ ARG A 4 15.350 -15.155 -2.975 1.00 0.00 C ATOM 68 NH1 ARG A 4 14.318 -15.980 -3.086 1.00 0.00 N ATOM 69 NH2 ARG A 4 16.562 -15.689 -2.928 1.00 0.00 N ATOM 0 H ARG A 4 11.304 -12.836 -6.217 1.00 0.00 H new ATOM 0 HA ARG A 4 11.032 -13.099 -3.486 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.507 -11.271 -5.426 1.00 0.00 H new ATOM 0 HB3 ARG A 4 12.652 -10.937 -3.711 1.00 0.00 H new ATOM 0 HG2 ARG A 4 13.296 -13.681 -4.834 1.00 0.00 H new ATOM 0 HG3 ARG A 4 14.480 -12.389 -4.847 1.00 0.00 H new ATOM 0 HD2 ARG A 4 14.049 -12.136 -2.312 1.00 0.00 H new ATOM 0 HD3 ARG A 4 13.134 -13.627 -2.405 1.00 0.00 H new ATOM 0 HE ARG A 4 16.044 -13.311 -2.584 1.00 0.00 H new ATOM 0 HH11 ARG A 4 13.366 -15.616 -3.035 1.00 0.00 H new ATOM 0 HH12 ARG A 4 14.476 -16.979 -3.222 1.00 0.00 H new ATOM 0 HH21 ARG A 4 17.374 -15.096 -2.756 1.00 0.00 H new ATOM 0 HH22 ARG A 4 16.683 -16.693 -3.064 1.00 0.00 H new ATOM 83 N SER A 5 10.570 -10.679 -2.450 1.00 0.00 N ATOM 84 CA SER A 5 9.936 -9.528 -1.768 1.00 0.00 C ATOM 85 C SER A 5 9.930 -8.260 -2.642 1.00 0.00 C ATOM 86 O SER A 5 10.791 -8.052 -3.495 1.00 0.00 O ATOM 87 CB SER A 5 10.651 -9.237 -0.443 1.00 0.00 C ATOM 88 OG SER A 5 12.061 -9.095 -0.653 1.00 0.00 O ATOM 0 H SER A 5 11.353 -11.075 -1.929 1.00 0.00 H new ATOM 0 HA SER A 5 8.899 -9.803 -1.577 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.250 -8.326 0.001 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.462 -10.045 0.264 1.00 0.00 H new ATOM 0 HG SER A 5 12.502 -8.908 0.202 1.00 0.00 H new ATOM 94 N TYR A 6 8.911 -7.445 -2.405 1.00 0.00 N ATOM 95 CA TYR A 6 8.658 -6.217 -3.188 1.00 0.00 C ATOM 96 C TYR A 6 8.691 -4.960 -2.306 1.00 0.00 C ATOM 97 O TYR A 6 8.278 -4.982 -1.146 1.00 0.00 O ATOM 98 CB TYR A 6 7.295 -6.311 -3.879 1.00 0.00 C ATOM 99 CG TYR A 6 7.117 -7.545 -4.774 1.00 0.00 C ATOM 100 CD1 TYR A 6 6.698 -8.747 -4.221 1.00 0.00 C ATOM 101 CD2 TYR A 6 7.290 -7.428 -6.144 1.00 0.00 C ATOM 102 CE1 TYR A 6 6.452 -9.842 -5.038 1.00 0.00 C ATOM 103 CE2 TYR A 6 7.045 -8.517 -6.968 1.00 0.00 C ATOM 104 CZ TYR A 6 6.620 -9.721 -6.413 1.00 0.00 C ATOM 105 OH TYR A 6 6.331 -10.757 -7.229 1.00 0.00 O ATOM 0 H TYR A 6 8.228 -7.607 -1.665 1.00 0.00 H new ATOM 0 HA TYR A 6 9.452 -6.133 -3.930 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.515 -6.315 -3.117 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.146 -5.416 -4.483 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.563 -8.831 -3.153 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.615 -6.490 -6.570 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.133 -10.780 -4.609 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.183 -8.431 -8.036 1.00 0.00 H new ATOM 0 HH TYR A 6 7.162 -11.132 -7.588 1.00 0.00 H new ATOM 115 N THR A 7 9.158 -3.882 -2.924 1.00 0.00 N ATOM 116 CA THR A 7 9.279 -2.533 -2.323 1.00 0.00 C ATOM 117 C THR A 7 8.035 -1.677 -2.630 1.00 0.00 C ATOM 118 O THR A 7 7.392 -1.848 -3.662 1.00 0.00 O ATOM 119 CB THR A 7 10.610 -1.933 -2.820 1.00 0.00 C ATOM 120 OG1 THR A 7 11.658 -2.700 -2.224 1.00 0.00 O ATOM 121 CG2 THR A 7 10.853 -0.451 -2.516 1.00 0.00 C ATOM 0 H THR A 7 9.478 -3.910 -3.892 1.00 0.00 H new ATOM 0 HA THR A 7 9.309 -2.573 -1.234 1.00 0.00 H new ATOM 0 HB THR A 7 10.576 -1.981 -3.908 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.526 -2.351 -2.517 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.821 -0.151 -2.917 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.068 0.148 -2.977 1.00 0.00 H new ATOM 0 HG23 THR A 7 10.843 -0.294 -1.437 1.00 0.00 H new ATOM 129 N CYS A 8 7.777 -0.701 -1.756 1.00 0.00 N ATOM 130 CA CYS A 8 6.596 0.142 -1.824 1.00 0.00 C ATOM 131 C CYS A 8 6.998 1.485 -2.436 1.00 0.00 C ATOM 132 O CYS A 8 6.172 2.169 -3.039 1.00 0.00 O ATOM 133 CB CYS A 8 5.942 0.313 -0.452 1.00 0.00 C ATOM 134 SG CYS A 8 4.136 0.046 -0.581 1.00 0.00 S ATOM 0 H CYS A 8 8.394 -0.477 -0.975 1.00 0.00 H new ATOM 0 HA CYS A 8 5.844 -0.333 -2.455 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.373 -0.395 0.256 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.143 1.312 -0.066 1.00 0.00 H new ATOM 139 N SER A 9 8.306 1.779 -2.461 1.00 0.00 N ATOM 140 CA SER A 9 8.991 3.042 -2.842 1.00 0.00 C ATOM 141 C SER A 9 8.889 4.110 -1.743 1.00 0.00 C ATOM 142 O SER A 9 9.887 4.398 -1.088 1.00 0.00 O ATOM 143 CB SER A 9 8.635 3.630 -4.224 1.00 0.00 C ATOM 144 OG SER A 9 7.404 4.364 -4.244 1.00 0.00 O ATOM 0 H SER A 9 8.988 1.071 -2.188 1.00 0.00 H new ATOM 0 HA SER A 9 10.030 2.731 -2.947 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.443 4.286 -4.548 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.574 2.818 -4.949 1.00 0.00 H new ATOM 0 HG SER A 9 6.695 3.824 -3.837 1.00 0.00 H new ATOM 150 N PHE A 10 7.651 4.347 -1.327 1.00 0.00 N ATOM 151 CA PHE A 10 7.295 5.296 -0.257 1.00 0.00 C ATOM 152 C PHE A 10 7.818 4.926 1.141 1.00 0.00 C ATOM 153 O PHE A 10 8.228 5.829 1.867 1.00 0.00 O ATOM 154 CB PHE A 10 5.782 5.342 -0.213 1.00 0.00 C ATOM 155 CG PHE A 10 5.106 6.698 -0.392 1.00 0.00 C ATOM 156 CD1 PHE A 10 5.145 7.643 0.626 1.00 0.00 C ATOM 157 CD2 PHE A 10 4.218 6.852 -1.450 1.00 0.00 C ATOM 158 CE1 PHE A 10 4.298 8.744 0.579 1.00 0.00 C ATOM 159 CE2 PHE A 10 3.368 7.949 -1.495 1.00 0.00 C ATOM 160 CZ PHE A 10 3.415 8.899 -0.482 1.00 0.00 C ATOM 0 H PHE A 10 6.840 3.877 -1.729 1.00 0.00 H new ATOM 0 HA PHE A 10 7.762 6.252 -0.494 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.404 4.675 -0.987 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.462 4.932 0.745 1.00 0.00 H new ATOM 0 HD1 PHE A 10 5.831 7.522 1.451 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.189 6.116 -2.240 1.00 0.00 H new ATOM 0 HE1 PHE A 10 4.326 9.480 1.369 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.673 8.063 -2.314 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.764 9.760 -0.520 1.00 0.00 H new ATOM 170 N CYS A 11 7.781 3.642 1.532 1.00 0.00 N ATOM 171 CA CYS A 11 8.421 3.261 2.780 1.00 0.00 C ATOM 172 C CYS A 11 9.669 2.441 2.446 1.00 0.00 C ATOM 173 O CYS A 11 10.349 1.947 3.344 1.00 0.00 O ATOM 174 CB CYS A 11 7.464 2.496 3.696 1.00 0.00 C ATOM 175 SG CYS A 11 6.967 0.920 2.907 1.00 0.00 S ATOM 0 H CYS A 11 7.331 2.884 1.019 1.00 0.00 H new ATOM 0 HA CYS A 11 8.710 4.155 3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 11 7.945 2.297 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 11 6.582 3.103 3.903 1.00 0.00 H new ATOM 180 N LYS A 12 10.108 2.424 1.182 1.00 0.00 N ATOM 181 CA LYS A 12 11.165 1.528 0.644 1.00 0.00 C ATOM 182 C LYS A 12 11.274 0.085 1.209 1.00 0.00 C ATOM 183 O LYS A 12 12.130 -0.692 0.789 1.00 0.00 O ATOM 184 CB LYS A 12 12.528 2.248 0.657 1.00 0.00 C ATOM 185 CG LYS A 12 13.158 2.477 2.040 1.00 0.00 C ATOM 186 CD LYS A 12 14.561 3.074 1.898 1.00 0.00 C ATOM 187 CE LYS A 12 15.504 2.585 3.003 1.00 0.00 C ATOM 188 NZ LYS A 12 15.689 3.544 4.103 1.00 0.00 N ATOM 0 H LYS A 12 9.730 3.052 0.472 1.00 0.00 H new ATOM 0 HA LYS A 12 10.828 1.333 -0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 12 13.227 1.670 0.053 1.00 0.00 H new ATOM 0 HB3 LYS A 12 12.410 3.216 0.169 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.529 3.147 2.626 1.00 0.00 H new ATOM 0 HG3 LYS A 12 13.211 1.533 2.583 1.00 0.00 H new ATOM 0 HD2 LYS A 12 14.973 2.807 0.925 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.498 4.162 1.930 1.00 0.00 H new ATOM 0 HE2 LYS A 12 15.116 1.652 3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 12 16.476 2.361 2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.338 3.142 4.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 16.089 4.428 3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 14.771 3.741 4.550 1.00 0.00 H new ATOM 202 N ARG A 13 10.224 -0.342 1.908 1.00 0.00 N ATOM 203 CA ARG A 13 10.176 -1.606 2.660 1.00 0.00 C ATOM 204 C ARG A 13 9.877 -2.774 1.710 1.00 0.00 C ATOM 205 O ARG A 13 9.173 -2.627 0.713 1.00 0.00 O ATOM 206 CB ARG A 13 9.089 -1.506 3.736 1.00 0.00 C ATOM 207 CG ARG A 13 9.322 -2.422 4.939 1.00 0.00 C ATOM 208 CD ARG A 13 9.850 -1.626 6.137 1.00 0.00 C ATOM 209 NE ARG A 13 8.818 -1.517 7.189 1.00 0.00 N ATOM 210 CZ ARG A 13 8.499 -2.452 8.092 1.00 0.00 C ATOM 211 NH1 ARG A 13 9.161 -3.598 8.185 1.00 0.00 N ATOM 212 NH2 ARG A 13 7.541 -2.227 8.980 1.00 0.00 N ATOM 0 H ARG A 13 9.357 0.192 1.972 1.00 0.00 H new ATOM 0 HA ARG A 13 11.141 -1.787 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.029 -0.475 4.083 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.125 -1.748 3.289 1.00 0.00 H new ATOM 0 HG2 ARG A 13 8.390 -2.918 5.209 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.034 -3.203 4.674 1.00 0.00 H new ATOM 0 HD2 ARG A 13 10.738 -2.113 6.541 1.00 0.00 H new ATOM 0 HD3 ARG A 13 10.153 -0.630 5.813 1.00 0.00 H new ATOM 0 HE ARG A 13 8.296 -0.641 7.231 1.00 0.00 H new ATOM 0 HH11 ARG A 13 9.941 -3.789 7.556 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.890 -4.288 8.886 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.042 -1.337 8.978 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.303 -2.944 9.666 1.00 0.00 H new ATOM 226 N GLU A 14 10.407 -3.916 2.113 1.00 0.00 N ATOM 227 CA GLU A 14 10.328 -5.175 1.350 1.00 0.00 C ATOM 228 C GLU A 14 9.335 -6.133 2.023 1.00 0.00 C ATOM 229 O GLU A 14 9.450 -6.449 3.204 1.00 0.00 O ATOM 230 CB GLU A 14 11.718 -5.799 1.277 1.00 0.00 C ATOM 231 CG GLU A 14 12.637 -5.005 0.344 1.00 0.00 C ATOM 232 CD GLU A 14 14.102 -5.305 0.659 1.00 0.00 C ATOM 233 OE1 GLU A 14 14.557 -6.401 0.257 1.00 0.00 O ATOM 234 OE2 GLU A 14 14.714 -4.458 1.338 1.00 0.00 O ATOM 0 H GLU A 14 10.915 -4.008 2.993 1.00 0.00 H new ATOM 0 HA GLU A 14 9.974 -4.975 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.155 -5.837 2.275 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.639 -6.827 0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.422 -5.261 -0.693 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.445 -3.938 0.456 1.00 0.00 H new ATOM 241 N PHE A 15 8.307 -6.437 1.252 1.00 0.00 N ATOM 242 CA PHE A 15 7.184 -7.289 1.704 1.00 0.00 C ATOM 243 C PHE A 15 7.005 -8.529 0.809 1.00 0.00 C ATOM 244 O PHE A 15 7.163 -8.468 -0.408 1.00 0.00 O ATOM 245 CB PHE A 15 5.885 -6.491 1.670 1.00 0.00 C ATOM 246 CG PHE A 15 5.880 -5.123 2.356 1.00 0.00 C ATOM 247 CD1 PHE A 15 6.291 -3.996 1.654 1.00 0.00 C ATOM 248 CD2 PHE A 15 5.305 -4.991 3.612 1.00 0.00 C ATOM 249 CE1 PHE A 15 6.122 -2.735 2.208 1.00 0.00 C ATOM 250 CE2 PHE A 15 5.136 -3.729 4.167 1.00 0.00 C ATOM 251 CZ PHE A 15 5.542 -2.599 3.464 1.00 0.00 C ATOM 0 H PHE A 15 8.212 -6.108 0.291 1.00 0.00 H new ATOM 0 HA PHE A 15 7.418 -7.616 2.717 1.00 0.00 H new ATOM 0 HB2 PHE A 15 5.607 -6.345 0.626 1.00 0.00 H new ATOM 0 HB3 PHE A 15 5.104 -7.099 2.126 1.00 0.00 H new ATOM 0 HD1 PHE A 15 6.742 -4.102 0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.989 -5.868 4.157 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.441 -1.859 1.663 1.00 0.00 H new ATOM 0 HE2 PHE A 15 4.689 -3.625 5.145 1.00 0.00 H new ATOM 0 HZ PHE A 15 5.407 -1.617 3.894 1.00 0.00 H new ATOM 261 N ARG A 16 6.405 -9.534 1.428 1.00 0.00 N ATOM 262 CA ARG A 16 6.184 -10.887 0.853 1.00 0.00 C ATOM 263 C ARG A 16 4.702 -11.158 0.496 1.00 0.00 C ATOM 264 O ARG A 16 4.059 -12.072 1.010 1.00 0.00 O ATOM 265 CB ARG A 16 6.770 -11.919 1.835 1.00 0.00 C ATOM 266 CG ARG A 16 6.274 -11.732 3.281 1.00 0.00 C ATOM 267 CD ARG A 16 7.066 -12.544 4.309 1.00 0.00 C ATOM 268 NE ARG A 16 6.553 -13.916 4.484 1.00 0.00 N ATOM 269 CZ ARG A 16 5.462 -14.288 5.164 1.00 0.00 C ATOM 270 NH1 ARG A 16 4.578 -13.420 5.640 1.00 0.00 N ATOM 271 NH2 ARG A 16 5.192 -15.575 5.315 1.00 0.00 N ATOM 0 H ARG A 16 6.040 -9.445 2.376 1.00 0.00 H new ATOM 0 HA ARG A 16 6.700 -10.965 -0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.510 -12.922 1.496 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.858 -11.849 1.819 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.331 -10.675 3.542 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.223 -12.017 3.336 1.00 0.00 H new ATOM 0 HD2 ARG A 16 8.110 -12.590 4.000 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.040 -12.028 5.269 1.00 0.00 H new ATOM 0 HE ARG A 16 7.088 -14.662 4.039 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.715 -12.420 5.493 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.761 -13.753 6.152 1.00 0.00 H new ATOM 0 HH21 ARG A 16 5.814 -16.277 4.914 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.362 -15.865 5.832 1.00 0.00 H new ATOM 285 N SER A 17 4.144 -10.289 -0.344 1.00 0.00 N ATOM 286 CA SER A 17 2.711 -10.342 -0.746 1.00 0.00 C ATOM 287 C SER A 17 2.420 -9.527 -2.018 1.00 0.00 C ATOM 288 O SER A 17 3.243 -8.723 -2.443 1.00 0.00 O ATOM 289 CB SER A 17 1.796 -9.825 0.373 1.00 0.00 C ATOM 290 OG SER A 17 1.778 -10.728 1.479 1.00 0.00 O ATOM 0 H SER A 17 4.660 -9.522 -0.774 1.00 0.00 H new ATOM 0 HA SER A 17 2.505 -11.393 -0.947 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.140 -8.845 0.705 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.784 -9.695 -0.011 1.00 0.00 H new ATOM 0 HG SER A 17 2.422 -11.450 1.323 1.00 0.00 H new ATOM 296 N ALA A 18 1.264 -9.793 -2.622 1.00 0.00 N ATOM 297 CA ALA A 18 0.786 -9.042 -3.811 1.00 0.00 C ATOM 298 C ALA A 18 -0.582 -8.338 -3.640 1.00 0.00 C ATOM 299 O ALA A 18 -1.164 -7.827 -4.591 1.00 0.00 O ATOM 300 CB ALA A 18 0.753 -10.011 -4.996 1.00 0.00 C ATOM 0 H ALA A 18 0.626 -10.527 -2.314 1.00 0.00 H new ATOM 0 HA ALA A 18 1.485 -8.222 -3.975 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.405 -9.486 -5.886 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.755 -10.402 -5.174 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.076 -10.836 -4.773 1.00 0.00 H new ATOM 306 N GLN A 19 -0.974 -8.158 -2.382 1.00 0.00 N ATOM 307 CA GLN A 19 -2.280 -7.568 -1.998 1.00 0.00 C ATOM 308 C GLN A 19 -2.149 -6.514 -0.886 1.00 0.00 C ATOM 309 O GLN A 19 -2.381 -5.328 -1.120 1.00 0.00 O ATOM 310 CB GLN A 19 -3.305 -8.661 -1.649 1.00 0.00 C ATOM 311 CG GLN A 19 -2.806 -9.698 -0.630 1.00 0.00 C ATOM 312 CD GLN A 19 -3.881 -10.706 -0.225 1.00 0.00 C ATOM 313 OE1 GLN A 19 -5.043 -10.396 -0.013 1.00 0.00 O ATOM 314 NE2 GLN A 19 -3.465 -11.929 0.016 1.00 0.00 N ATOM 0 H GLN A 19 -0.397 -8.416 -1.582 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.658 -7.035 -2.870 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.204 -8.187 -1.256 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -3.592 -9.178 -2.564 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -1.955 -10.233 -1.052 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.448 -9.181 0.260 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -2.493 -12.182 -0.163 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.114 -12.626 0.382 1.00 0.00 H new ATOM 323 N ALA A 20 -1.573 -6.959 0.235 1.00 0.00 N ATOM 324 CA ALA A 20 -1.175 -6.099 1.366 1.00 0.00 C ATOM 325 C ALA A 20 -0.366 -4.870 0.923 1.00 0.00 C ATOM 326 O ALA A 20 -0.720 -3.769 1.309 1.00 0.00 O ATOM 327 CB ALA A 20 -0.369 -6.925 2.372 1.00 0.00 C ATOM 0 H ALA A 20 -1.364 -7.945 0.390 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.087 -5.723 1.829 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.074 -6.292 3.209 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.981 -7.749 2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.522 -7.323 1.886 1.00 0.00 H new ATOM 333 N LEU A 21 0.488 -5.049 -0.085 1.00 0.00 N ATOM 334 CA LEU A 21 1.316 -3.978 -0.678 1.00 0.00 C ATOM 335 C LEU A 21 0.529 -2.925 -1.460 1.00 0.00 C ATOM 336 O LEU A 21 0.671 -1.750 -1.153 1.00 0.00 O ATOM 337 CB LEU A 21 2.407 -4.533 -1.595 1.00 0.00 C ATOM 338 CG LEU A 21 3.547 -5.181 -0.815 1.00 0.00 C ATOM 339 CD1 LEU A 21 3.150 -6.562 -0.297 1.00 0.00 C ATOM 340 CD2 LEU A 21 4.783 -5.262 -1.702 1.00 0.00 C ATOM 0 H LEU A 21 0.632 -5.957 -0.527 1.00 0.00 H new ATOM 0 HA LEU A 21 1.758 -3.490 0.190 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.970 -5.267 -2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.804 -3.727 -2.212 1.00 0.00 H new ATOM 0 HG LEU A 21 3.773 -4.566 0.056 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.983 -6.997 0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.288 -6.469 0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.895 -7.207 -1.138 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.599 -5.725 -1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.559 -5.861 -2.585 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.076 -4.258 -2.010 1.00 0.00 H new ATOM 352 N GLY A 22 -0.329 -3.365 -2.393 1.00 0.00 N ATOM 353 CA GLY A 22 -1.199 -2.458 -3.176 1.00 0.00 C ATOM 354 C GLY A 22 -2.061 -1.580 -2.253 1.00 0.00 C ATOM 355 O GLY A 22 -1.937 -0.356 -2.267 1.00 0.00 O ATOM 0 H GLY A 22 -0.443 -4.351 -2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.585 -1.824 -3.816 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.844 -3.044 -3.831 1.00 0.00 H new ATOM 359 N GLY A 23 -2.706 -2.263 -1.297 1.00 0.00 N ATOM 360 CA GLY A 23 -3.484 -1.607 -0.225 1.00 0.00 C ATOM 361 C GLY A 23 -2.626 -0.688 0.662 1.00 0.00 C ATOM 362 O GLY A 23 -2.989 0.465 0.890 1.00 0.00 O ATOM 0 H GLY A 23 -2.706 -3.281 -1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.289 -1.024 -0.672 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.951 -2.371 0.397 1.00 0.00 H new ATOM 366 N HIS A 24 -1.425 -1.155 1.013 1.00 0.00 N ATOM 367 CA HIS A 24 -0.561 -0.436 1.935 1.00 0.00 C ATOM 368 C HIS A 24 0.013 0.801 1.243 1.00 0.00 C ATOM 369 O HIS A 24 0.226 1.831 1.880 1.00 0.00 O ATOM 370 CB HIS A 24 0.523 -1.359 2.495 1.00 0.00 C ATOM 371 CG HIS A 24 1.665 -0.631 3.163 1.00 0.00 C ATOM 372 ND1 HIS A 24 1.971 -0.788 4.503 1.00 0.00 N ATOM 373 CD2 HIS A 24 2.570 0.259 2.664 1.00 0.00 C ATOM 374 CE1 HIS A 24 3.015 -0.023 4.787 1.00 0.00 C ATOM 375 NE2 HIS A 24 3.384 0.626 3.645 1.00 0.00 N ATOM 0 H HIS A 24 -1.034 -2.031 0.668 1.00 0.00 H new ATOM 0 HA HIS A 24 -1.142 -0.093 2.791 1.00 0.00 H new ATOM 0 HB2 HIS A 24 0.069 -2.040 3.215 1.00 0.00 H new ATOM 0 HB3 HIS A 24 0.920 -1.970 1.684 1.00 0.00 H new ATOM 0 HD1 HIS A 24 1.477 -1.391 5.161 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.616 0.606 1.642 1.00 0.00 H new ATOM 0 HE1 HIS A 24 3.490 0.070 5.752 1.00 0.00 H new ATOM 383 N MET A 25 0.337 0.671 -0.044 1.00 0.00 N ATOM 384 CA MET A 25 0.789 1.765 -0.926 1.00 0.00 C ATOM 385 C MET A 25 -0.312 2.816 -1.146 1.00 0.00 C ATOM 386 O MET A 25 -0.033 4.010 -1.169 1.00 0.00 O ATOM 387 CB MET A 25 1.246 1.171 -2.264 1.00 0.00 C ATOM 388 CG MET A 25 2.413 1.945 -2.890 1.00 0.00 C ATOM 389 SD MET A 25 1.966 3.496 -3.747 1.00 0.00 S ATOM 390 CE MET A 25 1.607 2.831 -5.359 1.00 0.00 C ATOM 0 H MET A 25 0.293 -0.228 -0.525 1.00 0.00 H new ATOM 0 HA MET A 25 1.622 2.277 -0.445 1.00 0.00 H new ATOM 0 HB2 MET A 25 1.544 0.133 -2.113 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.406 1.164 -2.959 1.00 0.00 H new ATOM 0 HG2 MET A 25 3.132 2.179 -2.105 1.00 0.00 H new ATOM 0 HG3 MET A 25 2.919 1.291 -3.601 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.312 3.639 -6.028 1.00 0.00 H new ATOM 0 HE2 MET A 25 2.495 2.337 -5.755 1.00 0.00 H new ATOM 0 HE3 MET A 25 0.794 2.109 -5.282 1.00 0.00 H new ATOM 400 N ASN A 26 -1.554 2.349 -1.265 1.00 0.00 N ATOM 401 CA ASN A 26 -2.739 3.223 -1.361 1.00 0.00 C ATOM 402 C ASN A 26 -3.018 4.021 -0.071 1.00 0.00 C ATOM 403 O ASN A 26 -3.452 5.165 -0.153 1.00 0.00 O ATOM 404 CB ASN A 26 -3.958 2.399 -1.786 1.00 0.00 C ATOM 405 CG ASN A 26 -5.117 3.298 -2.228 1.00 0.00 C ATOM 406 OD1 ASN A 26 -6.110 3.483 -1.541 1.00 0.00 O ATOM 407 ND2 ASN A 26 -5.024 3.820 -3.432 1.00 0.00 N ATOM 0 H ASN A 26 -1.775 1.354 -1.298 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.527 3.972 -2.124 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.681 1.733 -2.603 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.280 1.770 -0.956 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.787 4.387 -3.802 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.189 3.658 -3.995 1.00 0.00 H new ATOM 414 N VAL A 27 -2.754 3.420 1.092 1.00 0.00 N ATOM 415 CA VAL A 27 -2.849 4.141 2.382 1.00 0.00 C ATOM 416 C VAL A 27 -1.810 5.277 2.544 1.00 0.00 C ATOM 417 O VAL A 27 -1.932 6.105 3.447 1.00 0.00 O ATOM 418 CB VAL A 27 -2.920 3.160 3.575 1.00 0.00 C ATOM 419 CG1 VAL A 27 -1.573 2.696 4.143 1.00 0.00 C ATOM 420 CG2 VAL A 27 -3.812 3.729 4.681 1.00 0.00 C ATOM 0 H VAL A 27 -2.474 2.443 1.176 1.00 0.00 H new ATOM 0 HA VAL A 27 -3.799 4.675 2.375 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.360 2.253 3.161 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.745 2.012 4.974 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.006 2.185 3.364 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.009 3.560 4.495 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.852 3.027 5.514 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -3.403 4.678 5.026 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.818 3.888 4.292 1.00 0.00 H new ATOM 430 N HIS A 28 -0.756 5.276 1.717 1.00 0.00 N ATOM 431 CA HIS A 28 0.266 6.308 1.769 1.00 0.00 C ATOM 432 C HIS A 28 -0.380 7.680 1.567 1.00 0.00 C ATOM 433 O HIS A 28 -1.228 7.848 0.692 1.00 0.00 O ATOM 434 CB HIS A 28 1.378 6.021 0.758 1.00 0.00 C ATOM 435 CG HIS A 28 2.264 4.858 1.132 1.00 0.00 C ATOM 436 ND1 HIS A 28 2.997 4.010 0.356 1.00 0.00 N flip ATOM 437 CD2 HIS A 28 2.468 4.463 2.443 1.00 0.00 C flip ATOM 438 CE1 HIS A 28 3.616 3.143 1.149 1.00 0.00 C flip ATOM 439 NE2 HIS A 28 3.289 3.422 2.443 1.00 0.00 N flip ATOM 0 H HIS A 28 -0.596 4.565 1.004 1.00 0.00 H new ATOM 0 HA HIS A 28 0.739 6.309 2.751 1.00 0.00 H new ATOM 0 HB2 HIS A 28 0.928 5.823 -0.215 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.994 6.913 0.649 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.032 4.924 3.317 1.00 0.00 H new ATOM 0 HE1 HIS A 28 4.270 2.348 0.823 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.618 2.918 3.267 1.00 0.00 H new ATOM 447 N ARG A 29 0.070 8.673 2.334 1.00 0.00 N ATOM 448 CA ARG A 29 -0.465 10.061 2.314 1.00 0.00 C ATOM 449 C ARG A 29 -2.013 10.156 2.327 1.00 0.00 C ATOM 450 O ARG A 29 -2.588 11.221 2.089 1.00 0.00 O ATOM 451 CB ARG A 29 0.152 10.892 1.165 1.00 0.00 C ATOM 452 CG ARG A 29 -0.331 10.544 -0.253 1.00 0.00 C ATOM 453 CD ARG A 29 0.136 11.554 -1.301 1.00 0.00 C ATOM 454 NE ARG A 29 1.263 11.028 -2.093 1.00 0.00 N ATOM 455 CZ ARG A 29 2.065 11.747 -2.884 1.00 0.00 C ATOM 456 NH1 ARG A 29 1.906 13.055 -3.036 1.00 0.00 N ATOM 457 NH2 ARG A 29 3.055 11.165 -3.545 1.00 0.00 N ATOM 0 H ARG A 29 0.830 8.547 3.003 1.00 0.00 H new ATOM 0 HA ARG A 29 -0.151 10.500 3.261 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.059 11.945 1.351 1.00 0.00 H new ATOM 0 HB3 ARG A 29 1.235 10.773 1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.033 9.553 -0.523 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.420 10.497 -0.260 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.693 11.801 -1.965 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.436 12.479 -0.808 1.00 0.00 H new ATOM 0 HE ARG A 29 1.447 10.027 -2.032 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.156 13.538 -2.542 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.534 13.578 -3.647 1.00 0.00 H new ATOM 0 HH21 ARG A 29 3.209 10.161 -3.452 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.663 11.721 -4.147 1.00 0.00 H new ATOM 471 N ARG A 30 -2.655 9.079 2.776 1.00 0.00 N ATOM 472 CA ARG A 30 -4.111 8.911 2.695 1.00 0.00 C ATOM 473 C ARG A 30 -4.715 8.633 4.072 1.00 0.00 C ATOM 474 O ARG A 30 -4.183 7.892 4.897 1.00 0.00 O ATOM 475 CB ARG A 30 -4.475 7.778 1.735 1.00 0.00 C ATOM 476 CG ARG A 30 -5.479 8.310 0.714 1.00 0.00 C ATOM 477 CD ARG A 30 -6.279 7.195 0.043 1.00 0.00 C ATOM 478 NE ARG A 30 -7.275 7.840 -0.829 1.00 0.00 N ATOM 479 CZ ARG A 30 -8.347 7.274 -1.387 1.00 0.00 C ATOM 480 NH1 ARG A 30 -8.643 5.992 -1.217 1.00 0.00 N ATOM 481 NH2 ARG A 30 -9.140 8.003 -2.157 1.00 0.00 N ATOM 0 H ARG A 30 -2.178 8.289 3.211 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.526 9.845 2.316 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.582 7.408 1.231 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.902 6.939 2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.165 8.998 1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.949 8.881 -0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.623 6.546 -0.537 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.768 6.569 0.789 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.129 8.830 -1.029 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.042 5.402 -0.643 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.472 5.597 -1.661 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.929 8.988 -2.319 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.962 7.580 -2.588 1.00 0.00 H new ATOM 495 N ASP A 31 -5.860 9.270 4.253 1.00 0.00 N ATOM 496 CA ASP A 31 -6.649 9.296 5.499 1.00 0.00 C ATOM 497 C ASP A 31 -7.964 10.044 5.255 1.00 0.00 C ATOM 498 O ASP A 31 -8.059 10.845 4.328 1.00 0.00 O ATOM 499 CB ASP A 31 -5.869 9.978 6.630 1.00 0.00 C ATOM 500 CG ASP A 31 -5.180 8.944 7.526 1.00 0.00 C ATOM 501 OD1 ASP A 31 -5.933 8.108 8.080 1.00 0.00 O ATOM 502 OD2 ASP A 31 -3.967 9.108 7.768 1.00 0.00 O ATOM 0 H ASP A 31 -6.295 9.812 3.507 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.857 8.269 5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.124 10.652 6.207 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.547 10.587 7.228 1.00 0.00 H new ATOM 507 N ARG A 32 -8.910 9.778 6.150 1.00 0.00 N ATOM 508 CA ARG A 32 -10.287 10.330 6.143 1.00 0.00 C ATOM 509 C ARG A 32 -11.101 9.814 4.943 1.00 0.00 C ATOM 510 O ARG A 32 -10.780 10.043 3.780 1.00 0.00 O ATOM 511 CB ARG A 32 -10.337 11.865 6.205 1.00 0.00 C ATOM 512 CG ARG A 32 -9.544 12.427 7.393 1.00 0.00 C ATOM 513 CD ARG A 32 -9.833 13.904 7.674 1.00 0.00 C ATOM 514 NE ARG A 32 -9.481 14.791 6.548 1.00 0.00 N ATOM 515 CZ ARG A 32 -10.074 15.955 6.263 1.00 0.00 C ATOM 516 NH1 ARG A 32 -11.168 16.359 6.895 1.00 0.00 N ATOM 517 NH2 ARG A 32 -9.639 16.698 5.256 1.00 0.00 N ATOM 0 H ARG A 32 -8.746 9.149 6.936 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.746 9.966 7.062 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.939 12.277 5.278 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.375 12.190 6.278 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.776 11.843 8.284 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -8.478 12.303 7.200 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.892 14.023 7.904 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.278 14.214 8.559 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.722 14.491 5.936 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.581 15.776 7.623 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.596 17.253 6.653 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -8.848 16.383 4.694 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.095 17.585 5.043 1.00 0.00 H new ATOM 531 N ALA A 33 -12.125 9.049 5.287 1.00 0.00 N ATOM 532 CA ALA A 33 -13.004 8.396 4.296 1.00 0.00 C ATOM 533 C ALA A 33 -14.403 9.031 4.320 1.00 0.00 C ATOM 534 O ALA A 33 -14.871 9.480 5.363 1.00 0.00 O ATOM 535 CB ALA A 33 -13.089 6.902 4.609 1.00 0.00 C ATOM 0 H ALA A 33 -12.380 8.856 6.255 1.00 0.00 H new ATOM 0 HA ALA A 33 -12.589 8.532 3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.737 6.414 3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.093 6.463 4.560 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -13.498 6.763 5.610 1.00 0.00 H new ATOM 541 N ARG A 34 -14.986 9.126 3.131 1.00 0.00 N ATOM 542 CA ARG A 34 -16.339 9.699 2.948 1.00 0.00 C ATOM 543 C ARG A 34 -17.467 8.761 3.419 1.00 0.00 C ATOM 544 O ARG A 34 -18.300 9.161 4.223 1.00 0.00 O ATOM 545 CB ARG A 34 -16.532 10.136 1.487 1.00 0.00 C ATOM 546 CG ARG A 34 -17.852 10.880 1.226 1.00 0.00 C ATOM 547 CD ARG A 34 -17.940 12.186 2.020 1.00 0.00 C ATOM 548 NE ARG A 34 -19.221 12.866 1.756 1.00 0.00 N ATOM 549 CZ ARG A 34 -19.599 14.046 2.254 1.00 0.00 C ATOM 550 NH1 ARG A 34 -18.943 14.636 3.245 1.00 0.00 N ATOM 551 NH2 ARG A 34 -20.748 14.584 1.876 1.00 0.00 N ATOM 0 H ARG A 34 -14.548 8.814 2.264 1.00 0.00 H new ATOM 0 HA ARG A 34 -16.408 10.577 3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -15.701 10.779 1.198 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -16.491 9.255 0.846 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -17.942 11.096 0.161 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -18.690 10.236 1.493 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -17.845 11.978 3.086 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -17.112 12.840 1.748 1.00 0.00 H new ATOM 0 HE ARG A 34 -19.878 12.392 1.137 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -18.122 14.188 3.651 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -19.260 15.538 3.601 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -21.343 14.097 1.205 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -21.038 15.485 2.255 1.00 0.00 H new ATOM 565 N LEU A 35 -17.494 7.553 2.850 1.00 0.00 N ATOM 566 CA LEU A 35 -18.532 6.514 3.074 1.00 0.00 C ATOM 567 C LEU A 35 -19.967 7.052 3.289 1.00 0.00 C ATOM 568 O LEU A 35 -20.668 6.666 4.218 1.00 0.00 O ATOM 569 CB LEU A 35 -18.068 5.524 4.161 1.00 0.00 C ATOM 570 CG LEU A 35 -17.775 6.142 5.537 1.00 0.00 C ATOM 571 CD1 LEU A 35 -18.827 5.730 6.570 1.00 0.00 C ATOM 572 CD2 LEU A 35 -16.382 5.732 6.013 1.00 0.00 C ATOM 0 H LEU A 35 -16.773 7.250 2.195 1.00 0.00 H new ATOM 0 HA LEU A 35 -18.630 5.966 2.137 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -18.835 4.759 4.282 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -17.168 5.021 3.809 1.00 0.00 H new ATOM 0 HG LEU A 35 -17.814 7.226 5.432 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -18.590 6.184 7.532 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -19.810 6.067 6.242 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -18.831 4.645 6.672 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -16.186 6.176 6.989 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -16.329 4.646 6.091 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -15.636 6.081 5.299 1.00 0.00 H new ATOM 584 N ARG A 36 -20.454 7.757 2.264 1.00 0.00 N ATOM 585 CA ARG A 36 -21.745 8.487 2.309 1.00 0.00 C ATOM 586 C ARG A 36 -22.929 7.636 2.818 1.00 0.00 C ATOM 587 O ARG A 36 -23.709 8.101 3.646 1.00 0.00 O ATOM 588 CB ARG A 36 -22.047 9.075 0.923 1.00 0.00 C ATOM 589 CG ARG A 36 -23.193 10.091 0.984 1.00 0.00 C ATOM 590 CD ARG A 36 -23.608 10.599 -0.397 1.00 0.00 C ATOM 591 NE ARG A 36 -24.754 11.507 -0.221 1.00 0.00 N ATOM 592 CZ ARG A 36 -24.951 12.690 -0.809 1.00 0.00 C ATOM 593 NH1 ARG A 36 -24.094 13.213 -1.676 1.00 0.00 N ATOM 594 NH2 ARG A 36 -26.043 13.383 -0.525 1.00 0.00 N ATOM 0 H ARG A 36 -19.969 7.844 1.371 1.00 0.00 H new ATOM 0 HA ARG A 36 -21.632 9.287 3.040 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -21.153 9.556 0.528 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -22.307 8.271 0.234 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -24.054 9.632 1.471 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -22.890 10.937 1.601 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -22.779 11.120 -0.877 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -23.878 9.765 -1.045 1.00 0.00 H new ATOM 0 HE ARG A 36 -25.481 11.197 0.424 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -23.242 12.708 -1.919 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -24.287 14.120 -2.100 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -26.724 13.012 0.137 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -26.203 14.287 -0.969 1.00 0.00 H new ATOM 608 N LEU A 37 -23.047 6.421 2.279 1.00 0.00 N ATOM 609 CA LEU A 37 -24.026 5.394 2.716 1.00 0.00 C ATOM 610 C LEU A 37 -23.770 4.031 2.044 1.00 0.00 C ATOM 611 O LEU A 37 -23.681 3.014 2.800 1.00 0.00 O ATOM 612 CB LEU A 37 -25.462 5.851 2.409 1.00 0.00 C ATOM 613 CG LEU A 37 -26.551 5.013 3.095 1.00 0.00 C ATOM 614 CD1 LEU A 37 -26.523 5.178 4.618 1.00 0.00 C ATOM 615 CD2 LEU A 37 -27.921 5.406 2.542 1.00 0.00 C ATOM 0 H LEU A 37 -22.457 6.106 1.509 1.00 0.00 H new ATOM 0 HA LEU A 37 -23.901 5.273 3.792 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -25.573 6.891 2.715 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -25.619 5.818 1.331 1.00 0.00 H new ATOM 0 HG LEU A 37 -26.356 3.962 2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -27.309 4.569 5.064 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -25.554 4.858 5.001 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -26.686 6.225 4.874 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -28.694 4.811 3.029 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -28.101 6.464 2.735 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -27.946 5.224 1.468 1.00 0.00 H new HETATM 627 N NH2 A 38 -22.746 4.550 1.428 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 CD CD A 39 4.447 0.892 1.971 1.00 0.35 CD