USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 Single : A 1 ASP N :NH3+ 153:sc= -0.0225 (180deg=-1.15!) USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.0128) USER MOD Single : A 10 SER OG : rot 67:sc= 0.884 USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0344 X(o=-0.034,f=-0.049) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 110:sc= -1.1! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -3.16 K(o=-3.2,f=-5.3!) USER MOD Single : A 35 SER OG : rot -93:sc= 0.864 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.230 7.573 -4.026 1.00 0.00 N ATOM 2 CA ASP A 1 -12.177 6.237 -3.368 1.00 0.00 C ATOM 3 C ASP A 1 -10.725 5.855 -3.069 1.00 0.00 C ATOM 4 O ASP A 1 -10.239 4.831 -3.505 1.00 0.00 O ATOM 5 CB ASP A 1 -12.787 5.271 -4.383 1.00 0.00 C ATOM 6 CG ASP A 1 -12.173 5.523 -5.761 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.799 6.213 -6.549 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.089 5.020 -6.005 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.082 7.635 -4.619 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.259 8.317 -3.300 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.386 7.701 -4.620 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.713 6.221 -2.419 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -12.606 4.241 -4.075 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.868 5.405 -4.425 1.00 0.00 H new ATOM 16 N CYS A 2 -10.030 6.671 -2.325 1.00 0.00 N ATOM 17 CA CYS A 2 -8.610 6.355 -1.998 1.00 0.00 C ATOM 18 C CYS A 2 -8.513 5.002 -1.298 1.00 0.00 C ATOM 19 O CYS A 2 -9.484 4.484 -0.782 1.00 0.00 O ATOM 20 CB CYS A 2 -8.163 7.464 -1.045 1.00 0.00 C ATOM 21 SG CYS A 2 -6.812 8.405 -1.791 1.00 0.00 S ATOM 0 H CYS A 2 -10.383 7.542 -1.929 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.991 6.302 -2.893 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.001 8.126 -0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.839 7.033 -0.098 1.00 0.00 H new ATOM 26 N VAL A 3 -7.341 4.438 -1.265 1.00 0.00 N ATOM 27 CA VAL A 3 -7.164 3.127 -0.586 1.00 0.00 C ATOM 28 C VAL A 3 -6.253 3.314 0.627 1.00 0.00 C ATOM 29 O VAL A 3 -5.293 4.065 0.584 1.00 0.00 O ATOM 30 CB VAL A 3 -6.516 2.216 -1.628 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.692 0.757 -1.209 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.192 2.433 -2.987 1.00 0.00 C ATOM 0 H VAL A 3 -6.495 4.829 -1.680 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.102 2.703 -0.227 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.454 2.451 -1.703 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.230 0.107 -1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.217 0.597 -0.241 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.755 0.525 -1.135 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.730 1.784 -3.731 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.253 2.197 -2.907 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.074 3.473 -3.290 1.00 0.00 H new ATOM 42 N ARG A 4 -6.561 2.660 1.718 1.00 0.00 N ATOM 43 CA ARG A 4 -5.731 2.818 2.945 1.00 0.00 C ATOM 44 C ARG A 4 -4.729 1.670 3.092 1.00 0.00 C ATOM 45 O ARG A 4 -4.488 0.911 2.174 1.00 0.00 O ATOM 46 CB ARG A 4 -6.733 2.799 4.100 1.00 0.00 C ATOM 47 CG ARG A 4 -7.593 1.537 4.011 1.00 0.00 C ATOM 48 CD ARG A 4 -7.849 0.989 5.418 1.00 0.00 C ATOM 49 NE ARG A 4 -9.119 1.632 5.856 1.00 0.00 N ATOM 50 CZ ARG A 4 -9.593 1.398 7.050 1.00 0.00 C ATOM 51 NH1 ARG A 4 -8.991 0.549 7.840 1.00 0.00 N ATOM 52 NH2 ARG A 4 -10.668 2.015 7.456 1.00 0.00 N ATOM 0 H ARG A 4 -7.353 2.023 1.810 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.142 3.735 2.916 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.205 2.825 5.053 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.365 3.686 4.061 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.540 1.764 3.520 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.091 0.785 3.403 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.939 -0.097 5.408 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.029 1.235 6.093 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.619 2.256 5.223 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.149 0.067 7.524 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.363 0.368 8.772 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.138 2.680 6.841 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.039 1.833 8.388 1.00 0.00 H new ATOM 66 N PHE A 5 -4.139 1.556 4.248 1.00 0.00 N ATOM 67 CA PHE A 5 -3.138 0.482 4.497 1.00 0.00 C ATOM 68 C PHE A 5 -3.589 -0.854 3.896 1.00 0.00 C ATOM 69 O PHE A 5 -4.732 -1.249 4.015 1.00 0.00 O ATOM 70 CB PHE A 5 -3.056 0.373 6.019 1.00 0.00 C ATOM 71 CG PHE A 5 -1.613 0.234 6.437 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.778 -0.668 5.769 1.00 0.00 C ATOM 73 CD2 PHE A 5 -1.108 1.009 7.488 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.560 -0.798 6.151 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.232 0.880 7.871 1.00 0.00 C ATOM 76 CZ PHE A 5 1.067 -0.022 7.200 1.00 0.00 C ATOM 0 H PHE A 5 -4.311 2.171 5.043 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.178 0.715 4.037 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.496 1.256 6.482 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.630 -0.487 6.364 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.168 -1.264 4.957 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.752 1.706 8.003 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.203 -1.497 5.637 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.622 1.476 8.683 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.102 -0.119 7.492 1.00 0.00 H new ATOM 86 N TRP A 6 -2.684 -1.558 3.268 1.00 0.00 N ATOM 87 CA TRP A 6 -3.032 -2.881 2.672 1.00 0.00 C ATOM 88 C TRP A 6 -4.241 -2.761 1.751 1.00 0.00 C ATOM 89 O TRP A 6 -5.348 -3.123 2.091 1.00 0.00 O ATOM 90 CB TRP A 6 -3.329 -3.785 3.867 1.00 0.00 C ATOM 91 CG TRP A 6 -2.231 -3.632 4.868 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.376 -3.121 6.113 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.820 -3.975 4.729 1.00 0.00 C ATOM 94 NE1 TRP A 6 -1.145 -3.125 6.744 1.00 0.00 N ATOM 95 CE2 TRP A 6 -0.156 -3.642 5.934 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.061 -4.532 3.685 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.214 -3.855 6.096 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.317 -4.749 3.845 1.00 0.00 C ATOM 99 CH2 TRP A 6 1.954 -4.411 5.049 1.00 0.00 C ATOM 0 H TRP A 6 -1.713 -1.271 3.142 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.227 -3.280 2.055 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.287 -3.519 4.313 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.405 -4.824 3.545 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.301 -2.768 6.543 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.988 -2.787 7.693 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.541 -4.795 2.754 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.699 -3.592 7.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.890 -5.179 3.037 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.014 -4.580 5.166 1.00 0.00 H new ATOM 110 N GLY A 7 -4.010 -2.265 0.573 1.00 0.00 N ATOM 111 CA GLY A 7 -5.103 -2.116 -0.422 1.00 0.00 C ATOM 112 C GLY A 7 -4.567 -2.536 -1.791 1.00 0.00 C ATOM 113 O GLY A 7 -3.612 -1.979 -2.290 1.00 0.00 O ATOM 0 H GLY A 7 -3.094 -1.951 0.251 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.957 -2.733 -0.143 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.452 -1.084 -0.451 1.00 0.00 H new ATOM 117 N LYS A 8 -5.169 -3.527 -2.389 1.00 0.00 N ATOM 118 CA LYS A 8 -4.698 -4.014 -3.721 1.00 0.00 C ATOM 119 C LYS A 8 -4.225 -2.847 -4.589 1.00 0.00 C ATOM 120 O LYS A 8 -4.927 -1.877 -4.791 1.00 0.00 O ATOM 121 CB LYS A 8 -5.922 -4.683 -4.347 1.00 0.00 C ATOM 122 CG LYS A 8 -5.594 -6.138 -4.682 1.00 0.00 C ATOM 123 CD LYS A 8 -6.190 -7.054 -3.611 1.00 0.00 C ATOM 124 CE LYS A 8 -6.280 -8.484 -4.152 1.00 0.00 C ATOM 125 NZ LYS A 8 -7.573 -8.537 -4.891 1.00 0.00 N ATOM 0 H LYS A 8 -5.974 -4.026 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.853 -4.697 -3.631 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.766 -4.639 -3.658 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.219 -4.149 -5.250 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.996 -6.396 -5.662 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.514 -6.276 -4.734 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.572 -7.032 -2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.180 -6.700 -3.325 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.440 -8.711 -4.809 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.258 -9.214 -3.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.534 -9.292 -5.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.347 -8.731 -4.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.742 -7.625 -5.361 1.00 0.00 H new ATOM 139 N CYS A 9 -3.020 -2.938 -5.088 1.00 0.00 N ATOM 140 CA CYS A 9 -2.464 -1.842 -5.927 1.00 0.00 C ATOM 141 C CYS A 9 -1.418 -2.411 -6.894 1.00 0.00 C ATOM 142 O CYS A 9 -0.391 -2.914 -6.487 1.00 0.00 O ATOM 143 CB CYS A 9 -1.818 -0.891 -4.909 1.00 0.00 C ATOM 144 SG CYS A 9 -0.541 0.124 -5.703 1.00 0.00 S ATOM 0 H CYS A 9 -2.395 -3.732 -4.948 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.213 -1.340 -6.540 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.580 -0.248 -4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.378 -1.466 -4.094 1.00 0.00 H new ATOM 149 N SER A 10 -1.667 -2.342 -8.174 1.00 0.00 N ATOM 150 CA SER A 10 -0.673 -2.878 -9.148 1.00 0.00 C ATOM 151 C SER A 10 -0.932 -2.311 -10.548 1.00 0.00 C ATOM 152 O SER A 10 -0.825 -3.009 -11.538 1.00 0.00 O ATOM 153 CB SER A 10 -0.872 -4.391 -9.125 1.00 0.00 C ATOM 154 OG SER A 10 -1.926 -4.741 -10.013 1.00 0.00 O ATOM 0 H SER A 10 -2.510 -1.941 -8.585 1.00 0.00 H new ATOM 0 HA SER A 10 0.349 -2.601 -8.888 1.00 0.00 H new ATOM 0 HB2 SER A 10 0.049 -4.895 -9.419 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.108 -4.723 -8.114 1.00 0.00 H new ATOM 0 HG SER A 10 -1.653 -4.552 -10.935 1.00 0.00 H new ATOM 160 N GLN A 11 -1.271 -1.053 -10.642 1.00 0.00 N ATOM 161 CA GLN A 11 -1.534 -0.451 -11.979 1.00 0.00 C ATOM 162 C GLN A 11 -1.175 1.036 -11.971 1.00 0.00 C ATOM 163 O GLN A 11 -0.230 1.461 -12.605 1.00 0.00 O ATOM 164 CB GLN A 11 -3.032 -0.640 -12.216 1.00 0.00 C ATOM 165 CG GLN A 11 -3.313 -0.649 -13.720 1.00 0.00 C ATOM 166 CD GLN A 11 -4.206 -1.843 -14.064 1.00 0.00 C ATOM 167 OE1 GLN A 11 -5.265 -2.008 -13.493 1.00 0.00 O ATOM 168 NE2 GLN A 11 -3.820 -2.688 -14.979 1.00 0.00 N ATOM 0 H GLN A 11 -1.377 -0.418 -9.851 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.937 -0.917 -12.763 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.367 -1.575 -11.767 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.591 0.163 -11.735 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.800 0.280 -14.016 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.377 -0.709 -14.275 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.931 -2.549 -15.459 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -4.408 -3.488 -15.215 1.00 0.00 H new ATOM 177 N THR A 12 -1.924 1.833 -11.259 1.00 0.00 N ATOM 178 CA THR A 12 -1.626 3.292 -11.215 1.00 0.00 C ATOM 179 C THR A 12 -2.468 3.975 -10.135 1.00 0.00 C ATOM 180 O THR A 12 -3.681 3.940 -10.165 1.00 0.00 O ATOM 181 CB THR A 12 -2.003 3.813 -12.602 1.00 0.00 C ATOM 182 OG1 THR A 12 -1.979 5.234 -12.593 1.00 0.00 O ATOM 183 CG2 THR A 12 -3.405 3.326 -12.970 1.00 0.00 C ATOM 0 H THR A 12 -2.729 1.537 -10.706 1.00 0.00 H new ATOM 0 HA THR A 12 -0.582 3.493 -10.973 1.00 0.00 H new ATOM 0 HB THR A 12 -1.289 3.441 -13.337 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.219 5.571 -13.481 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.672 3.699 -13.959 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.422 2.236 -12.976 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.123 3.696 -12.237 1.00 0.00 H new ATOM 191 N SER A 13 -1.828 4.600 -9.185 1.00 0.00 N ATOM 192 CA SER A 13 -2.587 5.293 -8.103 1.00 0.00 C ATOM 193 C SER A 13 -3.671 4.374 -7.533 1.00 0.00 C ATOM 194 O SER A 13 -4.848 4.655 -7.628 1.00 0.00 O ATOM 195 CB SER A 13 -3.218 6.509 -8.779 1.00 0.00 C ATOM 196 OG SER A 13 -3.530 7.485 -7.790 1.00 0.00 O ATOM 0 H SER A 13 -0.813 4.661 -9.110 1.00 0.00 H new ATOM 0 HA SER A 13 -1.945 5.575 -7.269 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.532 6.927 -9.516 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.121 6.215 -9.314 1.00 0.00 H new ATOM 0 HG SER A 13 -3.934 8.268 -8.219 1.00 0.00 H new ATOM 202 N ASP A 14 -3.283 3.282 -6.935 1.00 0.00 N ATOM 203 CA ASP A 14 -4.293 2.353 -6.351 1.00 0.00 C ATOM 204 C ASP A 14 -4.476 2.656 -4.863 1.00 0.00 C ATOM 205 O ASP A 14 -4.893 1.816 -4.090 1.00 0.00 O ATOM 206 CB ASP A 14 -3.711 0.952 -6.549 1.00 0.00 C ATOM 207 CG ASP A 14 -4.393 0.281 -7.743 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.611 0.253 -7.764 1.00 0.00 O ATOM 209 OD2 ASP A 14 -3.683 -0.195 -8.613 1.00 0.00 O ATOM 0 H ASP A 14 -2.311 2.992 -6.825 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.271 2.452 -6.822 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.636 1.014 -6.718 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.859 0.355 -5.649 1.00 0.00 H new ATOM 215 N CYS A 15 -4.163 3.856 -4.460 1.00 0.00 N ATOM 216 CA CYS A 15 -4.310 4.234 -3.026 1.00 0.00 C ATOM 217 C CYS A 15 -4.048 5.731 -2.859 1.00 0.00 C ATOM 218 O CYS A 15 -3.826 6.440 -3.821 1.00 0.00 O ATOM 219 CB CYS A 15 -3.252 3.415 -2.289 1.00 0.00 C ATOM 220 SG CYS A 15 -1.663 3.579 -3.142 1.00 0.00 S ATOM 0 H CYS A 15 -3.809 4.596 -5.066 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.311 4.037 -2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.162 3.760 -1.259 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.550 2.367 -2.249 1.00 0.00 H new ATOM 225 N CYS A 16 -4.074 6.227 -1.652 1.00 0.00 N ATOM 226 CA CYS A 16 -3.825 7.685 -1.459 1.00 0.00 C ATOM 227 C CYS A 16 -2.325 7.997 -1.553 1.00 0.00 C ATOM 228 O CYS A 16 -1.498 7.141 -1.313 1.00 0.00 O ATOM 229 CB CYS A 16 -4.350 8.007 -0.065 1.00 0.00 C ATOM 230 SG CYS A 16 -5.778 9.111 -0.203 1.00 0.00 S ATOM 0 H CYS A 16 -4.254 5.694 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.319 8.281 -2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.634 7.089 0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.568 8.478 0.531 1.00 0.00 H new ATOM 235 N PRO A 17 -2.027 9.225 -1.910 1.00 0.00 N ATOM 236 CA PRO A 17 -0.620 9.674 -2.053 1.00 0.00 C ATOM 237 C PRO A 17 0.140 9.540 -0.732 1.00 0.00 C ATOM 238 O PRO A 17 1.343 9.695 -0.682 1.00 0.00 O ATOM 239 CB PRO A 17 -0.773 11.151 -2.430 1.00 0.00 C ATOM 240 CG PRO A 17 -2.274 11.493 -2.496 1.00 0.00 C ATOM 241 CD PRO A 17 -3.084 10.231 -2.188 1.00 0.00 C ATOM 0 HA PRO A 17 -0.058 9.089 -2.781 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.274 11.782 -1.695 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.299 11.346 -3.392 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.513 12.279 -1.780 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.531 11.874 -3.484 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.744 10.372 -1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.712 9.937 -3.029 1.00 0.00 H new ATOM 249 N HIS A 18 -0.552 9.276 0.337 1.00 0.00 N ATOM 250 CA HIS A 18 0.139 9.159 1.646 1.00 0.00 C ATOM 251 C HIS A 18 0.588 7.716 1.880 1.00 0.00 C ATOM 252 O HIS A 18 0.864 7.312 2.990 1.00 0.00 O ATOM 253 CB HIS A 18 -0.908 9.582 2.666 1.00 0.00 C ATOM 254 CG HIS A 18 -0.421 10.814 3.373 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.310 10.890 4.753 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.008 12.034 2.894 1.00 0.00 C ATOM 257 CE1 HIS A 18 0.154 12.118 5.054 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.353 12.855 3.958 1.00 0.00 N ATOM 0 H HIS A 18 -1.562 9.137 0.361 1.00 0.00 H new ATOM 0 HA HIS A 18 1.038 9.772 1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.859 9.781 2.171 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.083 8.780 3.383 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.031 12.313 1.851 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.342 12.465 6.059 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.696 13.814 3.911 1.00 0.00 H new ATOM 267 N LEU A 19 0.659 6.938 0.836 1.00 0.00 N ATOM 268 CA LEU A 19 1.091 5.519 0.989 1.00 0.00 C ATOM 269 C LEU A 19 1.962 5.094 -0.196 1.00 0.00 C ATOM 270 O LEU A 19 2.290 5.888 -1.055 1.00 0.00 O ATOM 271 CB LEU A 19 -0.207 4.711 1.009 1.00 0.00 C ATOM 272 CG LEU A 19 -1.100 5.209 2.145 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.139 6.181 1.587 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.809 4.015 2.790 1.00 0.00 C ATOM 0 H LEU A 19 0.436 7.223 -0.118 1.00 0.00 H new ATOM 0 HA LEU A 19 1.685 5.367 1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.725 4.811 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.013 3.652 1.143 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.493 5.720 2.892 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.776 6.537 2.397 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.633 7.028 1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.750 5.672 0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.447 4.366 3.601 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.418 3.506 2.043 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.067 3.322 3.186 1.00 0.00 H new ATOM 286 N ALA A 20 2.333 3.845 -0.248 1.00 0.00 N ATOM 287 CA ALA A 20 3.177 3.355 -1.375 1.00 0.00 C ATOM 288 C ALA A 20 2.739 1.943 -1.767 1.00 0.00 C ATOM 289 O ALA A 20 2.153 1.230 -0.980 1.00 0.00 O ATOM 290 CB ALA A 20 4.604 3.346 -0.829 1.00 0.00 C ATOM 0 H ALA A 20 2.087 3.138 0.445 1.00 0.00 H new ATOM 0 HA ALA A 20 3.092 3.979 -2.265 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.287 2.996 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.884 4.355 -0.527 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.660 2.681 0.033 1.00 0.00 H new ATOM 296 N CYS A 21 3.011 1.531 -2.976 1.00 0.00 N ATOM 297 CA CYS A 21 2.594 0.165 -3.402 1.00 0.00 C ATOM 298 C CYS A 21 3.691 -0.856 -3.077 1.00 0.00 C ATOM 299 O CYS A 21 4.306 -1.422 -3.959 1.00 0.00 O ATOM 300 CB CYS A 21 2.383 0.275 -4.913 1.00 0.00 C ATOM 301 SG CYS A 21 1.156 -0.943 -5.443 1.00 0.00 S ATOM 0 H CYS A 21 3.501 2.078 -3.683 1.00 0.00 H new ATOM 0 HA CYS A 21 1.695 -0.174 -2.888 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.049 1.280 -5.172 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.325 0.108 -5.435 1.00 0.00 H new ATOM 306 N LYS A 22 3.936 -1.097 -1.817 1.00 0.00 N ATOM 307 CA LYS A 22 4.992 -2.082 -1.431 1.00 0.00 C ATOM 308 C LYS A 22 4.441 -3.063 -0.393 1.00 0.00 C ATOM 309 O LYS A 22 4.281 -2.728 0.765 1.00 0.00 O ATOM 310 CB LYS A 22 6.124 -1.251 -0.824 1.00 0.00 C ATOM 311 CG LYS A 22 6.349 0.010 -1.663 1.00 0.00 C ATOM 312 CD LYS A 22 7.850 0.215 -1.884 1.00 0.00 C ATOM 313 CE LYS A 22 8.387 1.204 -0.848 1.00 0.00 C ATOM 314 NZ LYS A 22 9.866 1.193 -1.036 1.00 0.00 N ATOM 0 H LYS A 22 3.451 -0.655 -1.036 1.00 0.00 H new ATOM 0 HA LYS A 22 5.333 -2.668 -2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.877 -0.977 0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.040 -1.841 -0.785 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.839 -0.082 -2.622 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.923 0.877 -1.158 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.374 -0.737 -1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.032 0.591 -2.891 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.976 2.202 -1.004 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.115 0.903 0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.307 1.848 -0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.229 0.232 -0.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.095 1.491 -2.006 1.00 0.00 H new ATOM 328 N SER A 23 4.140 -4.270 -0.793 1.00 0.00 N ATOM 329 CA SER A 23 3.592 -5.258 0.175 1.00 0.00 C ATOM 330 C SER A 23 4.560 -6.429 0.371 1.00 0.00 C ATOM 331 O SER A 23 5.509 -6.602 -0.370 1.00 0.00 O ATOM 332 CB SER A 23 2.293 -5.758 -0.455 1.00 0.00 C ATOM 333 OG SER A 23 2.111 -5.141 -1.725 1.00 0.00 O ATOM 0 H SER A 23 4.251 -4.612 -1.748 1.00 0.00 H new ATOM 0 HA SER A 23 3.435 -4.809 1.156 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.325 -6.842 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.449 -5.529 0.196 1.00 0.00 H new ATOM 0 HG SER A 23 2.234 -5.807 -2.433 1.00 0.00 H new ATOM 339 N LYS A 24 4.311 -7.241 1.361 1.00 0.00 N ATOM 340 CA LYS A 24 5.187 -8.419 1.621 1.00 0.00 C ATOM 341 C LYS A 24 4.318 -9.588 2.089 1.00 0.00 C ATOM 342 O LYS A 24 4.668 -10.324 2.990 1.00 0.00 O ATOM 343 CB LYS A 24 6.144 -7.975 2.728 1.00 0.00 C ATOM 344 CG LYS A 24 6.681 -6.580 2.406 1.00 0.00 C ATOM 345 CD LYS A 24 8.007 -6.359 3.140 1.00 0.00 C ATOM 346 CE LYS A 24 9.168 -6.777 2.235 1.00 0.00 C ATOM 347 NZ LYS A 24 10.329 -6.947 3.153 1.00 0.00 N ATOM 0 H LYS A 24 3.529 -7.138 2.008 1.00 0.00 H new ATOM 0 HA LYS A 24 5.734 -8.746 0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.628 -7.965 3.688 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.968 -8.683 2.817 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.827 -6.474 1.331 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.957 -5.822 2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.109 -5.311 3.420 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.025 -6.938 4.063 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.943 -7.704 1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.371 -6.020 1.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.165 -7.234 2.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.524 -6.047 3.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.109 -7.679 3.859 1.00 0.00 H new ATOM 361 N TRP A 25 3.174 -9.747 1.479 1.00 0.00 N ATOM 362 CA TRP A 25 2.243 -10.842 1.864 1.00 0.00 C ATOM 363 C TRP A 25 0.860 -10.601 1.228 1.00 0.00 C ATOM 364 O TRP A 25 0.346 -11.470 0.552 1.00 0.00 O ATOM 365 CB TRP A 25 2.173 -10.812 3.398 1.00 0.00 C ATOM 366 CG TRP A 25 0.914 -11.473 3.864 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.064 -10.968 4.785 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.352 -12.751 3.443 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.984 -11.854 4.960 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.852 -12.968 4.154 1.00 0.00 C ATOM 371 CE3 TRP A 25 0.765 -13.732 2.524 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.619 -14.117 3.959 1.00 0.00 C ATOM 373 CZ3 TRP A 25 -0.003 -14.891 2.326 1.00 0.00 C ATOM 374 CH2 TRP A 25 -1.193 -15.083 3.043 1.00 0.00 C ATOM 0 H TRP A 25 2.842 -9.154 0.718 1.00 0.00 H new ATOM 0 HA TRP A 25 2.582 -11.817 1.514 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.039 -11.322 3.820 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.205 -9.782 3.752 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.183 -10.026 5.300 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -1.759 -11.703 5.605 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.679 -13.593 1.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.536 -14.259 4.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.324 -15.638 1.618 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.780 -15.976 2.888 1.00 0.00 H new ATOM 385 N PRO A 26 0.299 -9.422 1.434 1.00 0.00 N ATOM 386 CA PRO A 26 -1.020 -9.106 0.832 1.00 0.00 C ATOM 387 C PRO A 26 -0.958 -9.286 -0.688 1.00 0.00 C ATOM 388 O PRO A 26 -1.968 -9.365 -1.358 1.00 0.00 O ATOM 389 CB PRO A 26 -1.223 -7.636 1.208 1.00 0.00 C ATOM 390 CG PRO A 26 -0.001 -7.163 2.018 1.00 0.00 C ATOM 391 CD PRO A 26 0.923 -8.362 2.262 1.00 0.00 C ATOM 0 HA PRO A 26 -1.831 -9.747 1.179 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.340 -7.029 0.311 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -2.134 -7.518 1.794 1.00 0.00 H new ATOM 0 HG2 PRO A 26 0.531 -6.380 1.477 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -0.321 -6.733 2.967 1.00 0.00 H new ATOM 0 HD2 PRO A 26 1.947 -8.155 1.952 1.00 0.00 H new ATOM 0 HD3 PRO A 26 0.959 -8.639 3.316 1.00 0.00 H new ATOM 399 N ARG A 27 0.231 -9.357 -1.224 1.00 0.00 N ATOM 400 CA ARG A 27 0.401 -9.548 -2.693 1.00 0.00 C ATOM 401 C ARG A 27 -0.179 -8.375 -3.490 1.00 0.00 C ATOM 402 O ARG A 27 -1.346 -8.353 -3.830 1.00 0.00 O ATOM 403 CB ARG A 27 -0.336 -10.846 -3.023 1.00 0.00 C ATOM 404 CG ARG A 27 0.602 -12.033 -2.798 1.00 0.00 C ATOM 405 CD ARG A 27 -0.115 -13.329 -3.185 1.00 0.00 C ATOM 406 NE ARG A 27 -1.023 -13.619 -2.042 1.00 0.00 N ATOM 407 CZ ARG A 27 -1.903 -14.578 -2.134 1.00 0.00 C ATOM 408 NH1 ARG A 27 -2.987 -14.403 -2.839 1.00 0.00 N ATOM 409 NH2 ARG A 27 -1.697 -15.712 -1.523 1.00 0.00 N ATOM 0 H ARG A 27 1.103 -9.290 -0.699 1.00 0.00 H new ATOM 0 HA ARG A 27 1.456 -9.596 -2.963 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.222 -10.944 -2.395 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.679 -10.830 -4.058 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.507 -11.913 -3.394 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.911 -12.073 -1.753 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.674 -13.210 -4.113 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.594 -14.141 -3.342 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.957 -13.068 -1.186 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.146 -13.517 -3.318 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.675 -15.153 -2.911 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -0.848 -15.849 -0.974 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.385 -16.462 -1.594 1.00 0.00 H new ATOM 423 N ASN A 28 0.647 -7.418 -3.817 1.00 0.00 N ATOM 424 CA ASN A 28 0.189 -6.252 -4.629 1.00 0.00 C ATOM 425 C ASN A 28 -0.818 -5.375 -3.879 1.00 0.00 C ATOM 426 O ASN A 28 -2.013 -5.541 -4.006 1.00 0.00 O ATOM 427 CB ASN A 28 -0.469 -6.869 -5.866 1.00 0.00 C ATOM 428 CG ASN A 28 0.372 -6.545 -7.100 1.00 0.00 C ATOM 429 OD1 ASN A 28 0.804 -5.424 -7.279 1.00 0.00 O ATOM 430 ND2 ASN A 28 0.620 -7.486 -7.969 1.00 0.00 N ATOM 0 H ASN A 28 1.632 -7.394 -3.553 1.00 0.00 H new ATOM 0 HA ASN A 28 1.026 -5.597 -4.871 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.557 -7.949 -5.745 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.479 -6.479 -5.988 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.177 -7.280 -8.799 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.257 -8.427 -7.819 1.00 0.00 H new ATOM 437 N ILE A 29 -0.339 -4.410 -3.135 1.00 0.00 N ATOM 438 CA ILE A 29 -1.259 -3.477 -2.416 1.00 0.00 C ATOM 439 C ILE A 29 -0.517 -2.187 -2.079 1.00 0.00 C ATOM 440 O ILE A 29 0.599 -1.968 -2.505 1.00 0.00 O ATOM 441 CB ILE A 29 -1.697 -4.166 -1.128 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.502 -4.260 -0.178 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.223 -5.569 -1.430 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.398 -2.984 0.657 1.00 0.00 C ATOM 0 H ILE A 29 0.655 -4.228 -2.994 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.122 -3.233 -3.035 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.494 -3.585 -0.664 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.614 -5.125 0.476 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.415 -4.408 -0.748 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.532 -6.049 -0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.076 -5.500 -2.105 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.436 -6.159 -1.899 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.455 -3.059 1.331 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.265 -2.127 -0.003 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.310 -2.855 1.240 1.00 0.00 H new ATOM 456 N CYS A 30 -1.136 -1.331 -1.324 1.00 0.00 N ATOM 457 CA CYS A 30 -0.489 -0.047 -0.955 1.00 0.00 C ATOM 458 C CYS A 30 -0.435 0.099 0.568 1.00 0.00 C ATOM 459 O CYS A 30 -1.450 0.223 1.224 1.00 0.00 O ATOM 460 CB CYS A 30 -1.397 1.017 -1.560 1.00 0.00 C ATOM 461 SG CYS A 30 -0.401 2.449 -2.045 1.00 0.00 S ATOM 0 H CYS A 30 -2.072 -1.467 -0.943 1.00 0.00 H new ATOM 0 HA CYS A 30 0.537 0.027 -1.315 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.921 0.614 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.157 1.316 -0.838 1.00 0.00 H new ATOM 466 N VAL A 31 0.739 0.090 1.138 1.00 0.00 N ATOM 467 CA VAL A 31 0.841 0.233 2.618 1.00 0.00 C ATOM 468 C VAL A 31 1.145 1.681 2.995 1.00 0.00 C ATOM 469 O VAL A 31 1.934 2.349 2.359 1.00 0.00 O ATOM 470 CB VAL A 31 1.998 -0.673 3.038 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.646 -2.127 2.730 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.260 -0.273 2.272 1.00 0.00 C ATOM 0 H VAL A 31 1.627 -0.010 0.646 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.091 -0.040 3.113 1.00 0.00 H new ATOM 0 HB VAL A 31 2.176 -0.566 4.108 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.472 -2.773 3.030 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.748 -2.408 3.279 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.467 -2.239 1.661 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.086 -0.918 2.570 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.085 -0.379 1.201 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.509 0.764 2.498 1.00 0.00 H new ATOM 482 N TRP A 32 0.532 2.162 4.036 1.00 0.00 N ATOM 483 CA TRP A 32 0.788 3.562 4.473 1.00 0.00 C ATOM 484 C TRP A 32 2.300 3.835 4.456 1.00 0.00 C ATOM 485 O TRP A 32 3.103 2.925 4.507 1.00 0.00 O ATOM 486 CB TRP A 32 0.206 3.611 5.897 1.00 0.00 C ATOM 487 CG TRP A 32 1.138 4.315 6.839 1.00 0.00 C ATOM 488 CD1 TRP A 32 1.944 3.702 7.733 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.375 5.747 6.989 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.661 4.661 8.422 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.344 5.938 8.001 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.847 6.881 6.351 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.776 7.213 8.368 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.279 8.167 6.719 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.240 8.333 7.724 1.00 0.00 C ATOM 0 H TRP A 32 -0.138 1.646 4.606 1.00 0.00 H new ATOM 0 HA TRP A 32 0.339 4.319 3.830 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.756 4.123 5.882 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.022 2.597 6.253 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.016 2.635 7.885 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.341 4.452 9.152 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.106 6.765 5.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.518 7.334 9.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.867 9.033 6.223 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.567 9.324 8.001 1.00 0.00 H new ATOM 506 N ASP A 33 2.689 5.077 4.390 1.00 0.00 N ATOM 507 CA ASP A 33 4.145 5.395 4.378 1.00 0.00 C ATOM 508 C ASP A 33 4.700 5.351 5.811 1.00 0.00 C ATOM 509 O ASP A 33 4.761 4.302 6.422 1.00 0.00 O ATOM 510 CB ASP A 33 4.236 6.804 3.787 1.00 0.00 C ATOM 511 CG ASP A 33 5.703 7.160 3.541 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.337 6.471 2.760 1.00 0.00 O ATOM 513 OD2 ASP A 33 6.168 8.115 4.141 1.00 0.00 O ATOM 0 H ASP A 33 2.066 5.883 4.344 1.00 0.00 H new ATOM 0 HA ASP A 33 4.729 4.682 3.796 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.677 6.855 2.853 1.00 0.00 H new ATOM 0 HB3 ASP A 33 3.785 7.525 4.468 1.00 0.00 H new ATOM 519 N GLY A 34 5.097 6.472 6.360 1.00 0.00 N ATOM 520 CA GLY A 34 5.633 6.467 7.750 1.00 0.00 C ATOM 521 C GLY A 34 7.156 6.361 7.715 1.00 0.00 C ATOM 522 O GLY A 34 7.763 5.742 8.567 1.00 0.00 O ATOM 0 H GLY A 34 5.072 7.385 5.906 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.334 7.378 8.268 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.214 5.630 8.309 1.00 0.00 H new ATOM 526 N SER A 35 7.780 6.962 6.743 1.00 0.00 N ATOM 527 CA SER A 35 9.267 6.893 6.667 1.00 0.00 C ATOM 528 C SER A 35 9.889 7.998 7.522 1.00 0.00 C ATOM 529 O SER A 35 10.403 8.975 7.016 1.00 0.00 O ATOM 530 CB SER A 35 9.596 7.102 5.190 1.00 0.00 C ATOM 531 OG SER A 35 8.770 8.133 4.665 1.00 0.00 O ATOM 0 H SER A 35 7.329 7.496 6.000 1.00 0.00 H new ATOM 0 HA SER A 35 9.659 5.947 7.040 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.647 7.368 5.074 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.438 6.177 4.636 1.00 0.00 H new ATOM 0 HG SER A 35 7.968 7.737 4.264 1.00 0.00 H new ATOM 537 N VAL A 36 9.849 7.849 8.818 1.00 0.00 N ATOM 538 CA VAL A 36 10.437 8.891 9.710 1.00 0.00 C ATOM 539 C VAL A 36 11.553 8.284 10.567 1.00 0.00 C ATOM 540 O VAL A 36 12.707 8.519 10.254 1.00 0.00 O ATOM 541 CB VAL A 36 9.280 9.358 10.590 1.00 0.00 C ATOM 542 CG1 VAL A 36 9.719 10.569 11.416 1.00 0.00 C ATOM 543 CG2 VAL A 36 8.096 9.752 9.704 1.00 0.00 C ATOM 544 OXT VAL A 36 11.231 7.594 11.520 1.00 0.00 O ATOM 0 H VAL A 36 9.435 7.051 9.299 1.00 0.00 H new ATOM 0 HA VAL A 36 10.879 9.714 9.149 1.00 0.00 H new ATOM 0 HB VAL A 36 8.985 8.550 11.259 1.00 0.00 H new ATOM 0 HG11 VAL A 36 8.892 10.901 12.043 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.564 10.292 12.046 1.00 0.00 H new ATOM 0 HG13 VAL A 36 10.014 11.378 10.747 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.268 10.086 10.330 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.395 10.560 9.036 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.781 8.891 9.114 1.00 0.00 H new TER 554 VAL A 36