USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 424 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -156:sc= 0.278 (180deg=-0.888!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -177:sc= -0.961 (180deg=-0.971) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -150:sc= -2.2 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.0918 X(o=-0.092,f=-0.014) USER MOD Single : A 30 SER OG : rot -101:sc= 1.37 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -3.61! C(o=-3.6!,f=-4.5!) USER MOD Single : A 51 GLN : amide:sc= -0.0449 K(o=-0.045,f=-0.73) USER MOD Single : A 58 GLN : amide:sc= -2.26 X(o=-2.3,f=-2.7!) USER MOD Single : A 61 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.147 -3.951 -9.693 1.00 0.00 N ATOM 2 CA MET A 1 -3.422 -4.594 -9.267 1.00 0.00 C ATOM 3 C MET A 1 -4.246 -3.660 -8.354 1.00 0.00 C ATOM 4 O MET A 1 -4.212 -2.447 -8.527 1.00 0.00 O ATOM 5 CB MET A 1 -3.117 -5.951 -8.590 1.00 0.00 C ATOM 6 CG MET A 1 -1.949 -6.713 -9.203 1.00 0.00 C ATOM 7 SD MET A 1 -2.182 -7.044 -10.960 1.00 0.00 S ATOM 8 CE MET A 1 -2.392 -8.823 -10.943 1.00 0.00 C ATOM 0 H1 MET A 1 -1.820 -4.383 -10.581 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.304 -2.933 -9.840 1.00 0.00 H new ATOM 0 H3 MET A 1 -1.426 -4.087 -8.956 1.00 0.00 H new ATOM 0 HA MET A 1 -4.037 -4.782 -10.147 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.908 -5.777 -7.534 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.009 -6.576 -8.639 1.00 0.00 H new ATOM 0 HG2 MET A 1 -1.033 -6.139 -9.064 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.818 -7.657 -8.674 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.547 -9.181 -11.961 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.500 -9.291 -10.526 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.257 -9.081 -10.332 1.00 0.00 H new ATOM 20 N ARG A 2 -5.013 -4.233 -7.419 1.00 0.00 N ATOM 21 CA ARG A 2 -5.873 -3.470 -6.510 1.00 0.00 C ATOM 22 C ARG A 2 -6.287 -4.296 -5.299 1.00 0.00 C ATOM 23 O ARG A 2 -6.638 -5.473 -5.405 1.00 0.00 O ATOM 24 CB ARG A 2 -7.077 -2.930 -7.284 1.00 0.00 C ATOM 25 CG ARG A 2 -8.140 -3.947 -7.559 1.00 0.00 C ATOM 26 CD ARG A 2 -7.716 -4.939 -8.627 1.00 0.00 C ATOM 27 NE ARG A 2 -8.746 -5.946 -8.871 1.00 0.00 N ATOM 28 CZ ARG A 2 -9.767 -5.789 -9.713 1.00 0.00 C ATOM 29 NH1 ARG A 2 -9.924 -4.655 -10.388 1.00 0.00 N ATOM 30 NH2 ARG A 2 -10.644 -6.771 -9.875 1.00 0.00 N ATOM 0 H ARG A 2 -5.054 -5.242 -7.272 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.310 -2.624 -6.115 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.516 -2.106 -6.721 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.730 -2.519 -8.232 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -8.375 -4.483 -6.640 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.052 -3.441 -7.876 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.502 -4.406 -9.553 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.792 -5.430 -8.321 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.679 -6.828 -8.363 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.259 -3.892 -10.265 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -10.710 -4.548 -11.029 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.536 -7.642 -9.356 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.427 -6.655 -10.518 1.00 0.00 H new ATOM 44 N GLY A 3 -6.249 -3.651 -4.152 1.00 0.00 N ATOM 45 CA GLY A 3 -6.628 -4.297 -2.918 1.00 0.00 C ATOM 46 C GLY A 3 -7.420 -3.409 -2.006 1.00 0.00 C ATOM 47 O GLY A 3 -8.517 -2.984 -2.340 1.00 0.00 O ATOM 0 H GLY A 3 -5.959 -2.678 -4.051 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -7.214 -5.187 -3.146 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.729 -4.631 -2.399 1.00 0.00 H new ATOM 51 N LYS A 4 -6.847 -3.150 -0.843 1.00 0.00 N ATOM 52 CA LYS A 4 -7.467 -2.323 0.163 1.00 0.00 C ATOM 53 C LYS A 4 -6.432 -1.793 1.097 1.00 0.00 C ATOM 54 O LYS A 4 -5.304 -2.250 1.086 1.00 0.00 O ATOM 55 CB LYS A 4 -8.524 -3.112 0.939 1.00 0.00 C ATOM 56 CG LYS A 4 -9.709 -3.539 0.093 1.00 0.00 C ATOM 57 CD LYS A 4 -10.944 -3.783 0.944 1.00 0.00 C ATOM 58 CE LYS A 4 -11.130 -5.261 1.247 1.00 0.00 C ATOM 59 NZ LYS A 4 -12.566 -5.648 1.266 1.00 0.00 N ATOM 0 H LYS A 4 -5.932 -3.513 -0.574 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.960 -1.487 -0.333 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.059 -3.998 1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.882 -2.503 1.769 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.924 -2.770 -0.649 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.458 -4.448 -0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.859 -3.227 1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.825 -3.403 0.426 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.604 -5.854 0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.679 -5.493 2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.649 -6.663 1.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.063 -5.101 1.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.991 -5.451 0.338 1.00 0.00 H new ATOM 73 N VAL A 5 -6.820 -0.856 1.942 1.00 0.00 N ATOM 74 CA VAL A 5 -5.888 -0.310 2.887 1.00 0.00 C ATOM 75 C VAL A 5 -6.424 -0.563 4.242 1.00 0.00 C ATOM 76 O VAL A 5 -7.642 -0.465 4.462 1.00 0.00 O ATOM 77 CB VAL A 5 -5.630 1.201 2.763 1.00 0.00 C ATOM 78 CG1 VAL A 5 -4.178 1.490 3.093 1.00 0.00 C ATOM 79 CG2 VAL A 5 -6.000 1.745 1.409 1.00 0.00 C ATOM 0 H VAL A 5 -7.762 -0.467 1.987 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.934 -0.797 2.687 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.276 1.712 3.477 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -3.991 2.560 3.006 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -3.965 1.166 4.112 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.533 0.952 2.399 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.797 2.815 1.379 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -5.411 1.242 0.642 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.060 1.572 1.225 1.00 0.00 H new ATOM 89 N LYS A 6 -5.496 -0.935 5.109 1.00 0.00 N ATOM 90 CA LYS A 6 -5.810 -1.290 6.478 1.00 0.00 C ATOM 91 C LYS A 6 -5.041 -0.436 7.486 1.00 0.00 C ATOM 92 O LYS A 6 -5.530 -0.182 8.587 1.00 0.00 O ATOM 93 CB LYS A 6 -5.497 -2.773 6.673 1.00 0.00 C ATOM 94 CG LYS A 6 -4.030 -3.119 6.482 1.00 0.00 C ATOM 95 CD LYS A 6 -3.692 -4.464 7.107 1.00 0.00 C ATOM 96 CE LYS A 6 -4.489 -5.591 6.471 1.00 0.00 C ATOM 97 NZ LYS A 6 -4.585 -6.777 7.366 1.00 0.00 N ATOM 0 H LYS A 6 -4.504 -0.998 4.880 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.868 -1.099 6.659 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.804 -3.071 7.676 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.093 -3.356 5.971 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.795 -3.141 5.418 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.410 -2.342 6.929 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.626 -4.662 6.993 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.897 -4.431 8.177 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.491 -5.236 6.230 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.020 -5.882 5.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.092 -7.541 6.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.629 -7.101 7.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.101 -6.518 8.231 1.00 0.00 H new ATOM 111 N TRP A 7 -3.842 0.008 7.117 1.00 0.00 N ATOM 112 CA TRP A 7 -3.037 0.831 8.017 1.00 0.00 C ATOM 113 C TRP A 7 -2.096 1.771 7.259 1.00 0.00 C ATOM 114 O TRP A 7 -1.328 1.343 6.399 1.00 0.00 O ATOM 115 CB TRP A 7 -2.229 -0.057 8.963 1.00 0.00 C ATOM 116 CG TRP A 7 -3.063 -1.083 9.666 1.00 0.00 C ATOM 117 CD1 TRP A 7 -3.108 -2.417 9.398 1.00 0.00 C ATOM 118 CD2 TRP A 7 -3.973 -0.862 10.750 1.00 0.00 C ATOM 119 NE1 TRP A 7 -3.983 -3.043 10.242 1.00 0.00 N ATOM 120 CE2 TRP A 7 -4.530 -2.111 11.086 1.00 0.00 C ATOM 121 CE3 TRP A 7 -4.369 0.269 11.469 1.00 0.00 C ATOM 122 CZ2 TRP A 7 -5.463 -2.259 12.109 1.00 0.00 C ATOM 123 CZ3 TRP A 7 -5.296 0.121 12.484 1.00 0.00 C ATOM 124 CH2 TRP A 7 -5.832 -1.135 12.796 1.00 0.00 C ATOM 0 H TRP A 7 -3.410 -0.185 6.213 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.728 1.449 8.591 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.445 -0.561 8.397 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -1.734 0.570 9.705 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.534 -2.911 8.628 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.194 -4.041 10.243 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.959 1.240 11.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.880 -3.225 12.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.612 0.988 13.045 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.552 -1.218 13.596 1.00 0.00 H new ATOM 135 N PHE A 8 -2.156 3.054 7.615 1.00 0.00 N ATOM 136 CA PHE A 8 -1.306 4.085 7.014 1.00 0.00 C ATOM 137 C PHE A 8 -0.369 4.667 8.074 1.00 0.00 C ATOM 138 O PHE A 8 -0.831 5.221 9.072 1.00 0.00 O ATOM 139 CB PHE A 8 -2.136 5.232 6.464 1.00 0.00 C ATOM 140 CG PHE A 8 -1.300 6.122 5.610 1.00 0.00 C ATOM 141 CD1 PHE A 8 -0.766 5.627 4.448 1.00 0.00 C ATOM 142 CD2 PHE A 8 -1.020 7.428 5.971 1.00 0.00 C ATOM 143 CE1 PHE A 8 0.016 6.386 3.646 1.00 0.00 C ATOM 144 CE2 PHE A 8 -0.216 8.214 5.167 1.00 0.00 C ATOM 145 CZ PHE A 8 0.304 7.690 3.998 1.00 0.00 C ATOM 0 H PHE A 8 -2.794 3.409 8.327 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.746 3.614 6.206 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.969 4.839 5.882 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -2.564 5.805 7.286 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.975 4.606 4.166 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.431 7.834 6.883 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.415 5.972 2.731 1.00 0.00 H new ATOM 0 HE2 PHE A 8 0.005 9.232 5.451 1.00 0.00 H new ATOM 0 HZ PHE A 8 0.932 8.297 3.363 1.00 0.00 H new ATOM 155 N ASP A 9 0.932 4.562 7.859 1.00 0.00 N ATOM 156 CA ASP A 9 1.904 5.103 8.804 1.00 0.00 C ATOM 157 C ASP A 9 2.943 5.944 8.072 1.00 0.00 C ATOM 158 O ASP A 9 2.944 6.000 6.843 1.00 0.00 O ATOM 159 CB ASP A 9 2.588 3.970 9.571 1.00 0.00 C ATOM 160 CG ASP A 9 2.891 4.348 11.007 1.00 0.00 C ATOM 161 OD1 ASP A 9 1.934 4.598 11.770 1.00 0.00 O ATOM 162 OD2 ASP A 9 4.085 4.393 11.370 1.00 0.00 O ATOM 0 H ASP A 9 1.342 4.109 7.042 1.00 0.00 H new ATOM 0 HA ASP A 9 1.378 5.739 9.516 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.949 3.087 9.557 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.515 3.700 9.065 1.00 0.00 H new ATOM 167 N SER A 10 3.831 6.602 8.819 1.00 0.00 N ATOM 168 CA SER A 10 4.854 7.420 8.229 1.00 0.00 C ATOM 169 C SER A 10 4.236 8.590 7.502 1.00 0.00 C ATOM 170 O SER A 10 3.143 8.497 6.945 1.00 0.00 O ATOM 171 CB SER A 10 5.727 6.606 7.271 1.00 0.00 C ATOM 172 OG SER A 10 6.934 7.288 6.975 1.00 0.00 O ATOM 0 H SER A 10 3.849 6.574 9.838 1.00 0.00 H new ATOM 0 HA SER A 10 5.489 7.796 9.032 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.953 5.637 7.715 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.179 6.414 6.349 1.00 0.00 H new ATOM 0 HG SER A 10 7.474 6.746 6.363 1.00 0.00 H new ATOM 178 N LYS A 11 4.952 9.686 7.518 1.00 0.00 N ATOM 179 CA LYS A 11 4.497 10.905 6.861 1.00 0.00 C ATOM 180 C LYS A 11 4.410 10.705 5.344 1.00 0.00 C ATOM 181 O LYS A 11 3.746 11.476 4.651 1.00 0.00 O ATOM 182 CB LYS A 11 5.439 12.067 7.182 1.00 0.00 C ATOM 183 CG LYS A 11 5.062 12.824 8.445 1.00 0.00 C ATOM 184 CD LYS A 11 4.023 13.897 8.160 1.00 0.00 C ATOM 185 CE LYS A 11 2.618 13.319 8.131 1.00 0.00 C ATOM 186 NZ LYS A 11 1.607 14.291 8.631 1.00 0.00 N ATOM 0 H LYS A 11 5.858 9.768 7.979 1.00 0.00 H new ATOM 0 HA LYS A 11 3.502 11.142 7.237 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.454 11.683 7.288 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.447 12.761 6.341 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.673 12.126 9.186 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.952 13.283 8.875 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.082 14.674 8.922 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.242 14.372 7.204 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.367 13.026 7.112 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.585 12.415 8.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.662 13.858 8.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.831 14.551 9.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.620 15.143 8.035 1.00 0.00 H new ATOM 200 N LYS A 12 5.044 9.644 4.835 1.00 0.00 N ATOM 201 CA LYS A 12 4.996 9.326 3.431 1.00 0.00 C ATOM 202 C LYS A 12 4.063 8.120 3.265 1.00 0.00 C ATOM 203 O LYS A 12 3.043 8.046 3.950 1.00 0.00 O ATOM 204 CB LYS A 12 6.417 9.049 2.924 1.00 0.00 C ATOM 205 CG LYS A 12 7.378 10.202 3.159 1.00 0.00 C ATOM 206 CD LYS A 12 8.774 9.704 3.500 1.00 0.00 C ATOM 207 CE LYS A 12 9.790 10.834 3.468 1.00 0.00 C ATOM 208 NZ LYS A 12 11.161 10.339 3.156 1.00 0.00 N ATOM 0 H LYS A 12 5.598 8.994 5.393 1.00 0.00 H new ATOM 0 HA LYS A 12 4.607 10.153 2.837 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.803 8.157 3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.378 8.830 1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 12 7.422 10.828 2.268 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.006 10.828 3.970 1.00 0.00 H new ATOM 0 HD2 LYS A 12 8.767 9.247 4.490 1.00 0.00 H new ATOM 0 HD3 LYS A 12 9.068 8.928 2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 12 9.491 11.570 2.722 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.798 11.343 4.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 11.825 11.140 3.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 11.457 9.655 3.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 11.159 9.876 2.225 1.00 0.00 H new ATOM 222 N GLY A 13 4.391 7.176 2.389 1.00 0.00 N ATOM 223 CA GLY A 13 3.540 6.020 2.207 1.00 0.00 C ATOM 224 C GLY A 13 4.034 4.767 2.935 1.00 0.00 C ATOM 225 O GLY A 13 4.631 3.874 2.329 1.00 0.00 O ATOM 0 H GLY A 13 5.227 7.192 1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.536 6.261 2.558 1.00 0.00 H new ATOM 0 HA3 GLY A 13 3.462 5.803 1.142 1.00 0.00 H new ATOM 229 N TYR A 14 3.771 4.691 4.218 1.00 0.00 N ATOM 230 CA TYR A 14 4.149 3.530 5.009 1.00 0.00 C ATOM 231 C TYR A 14 2.876 2.895 5.541 1.00 0.00 C ATOM 232 O TYR A 14 1.864 3.577 5.693 1.00 0.00 O ATOM 233 CB TYR A 14 5.077 3.909 6.168 1.00 0.00 C ATOM 234 CG TYR A 14 5.749 2.725 6.842 1.00 0.00 C ATOM 235 CD1 TYR A 14 5.031 1.884 7.684 1.00 0.00 C ATOM 236 CD2 TYR A 14 7.099 2.454 6.644 1.00 0.00 C ATOM 237 CE1 TYR A 14 5.636 0.808 8.305 1.00 0.00 C ATOM 238 CE2 TYR A 14 7.709 1.380 7.261 1.00 0.00 C ATOM 239 CZ TYR A 14 6.975 0.561 8.090 1.00 0.00 C ATOM 240 OH TYR A 14 7.579 -0.511 8.706 1.00 0.00 O ATOM 0 H TYR A 14 3.293 5.422 4.745 1.00 0.00 H new ATOM 0 HA TYR A 14 4.699 2.830 4.380 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.846 4.585 5.796 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.503 4.459 6.913 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.982 2.075 7.856 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.680 3.094 5.997 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.063 0.164 8.955 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.758 1.183 7.094 1.00 0.00 H new ATOM 0 HH TYR A 14 8.524 -0.546 8.449 1.00 0.00 H new ATOM 250 N GLY A 15 2.921 1.606 5.819 1.00 0.00 N ATOM 251 CA GLY A 15 1.738 0.938 6.338 1.00 0.00 C ATOM 252 C GLY A 15 1.552 -0.482 5.873 1.00 0.00 C ATOM 253 O GLY A 15 2.508 -1.172 5.521 1.00 0.00 O ATOM 0 H GLY A 15 3.741 1.011 5.699 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.784 0.944 7.427 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.859 1.516 6.053 1.00 0.00 H new ATOM 257 N PHE A 16 0.290 -0.899 5.882 1.00 0.00 N ATOM 258 CA PHE A 16 -0.105 -2.228 5.477 1.00 0.00 C ATOM 259 C PHE A 16 -1.292 -2.150 4.543 1.00 0.00 C ATOM 260 O PHE A 16 -2.228 -1.367 4.758 1.00 0.00 O ATOM 261 CB PHE A 16 -0.525 -3.062 6.682 1.00 0.00 C ATOM 262 CG PHE A 16 0.550 -3.263 7.728 1.00 0.00 C ATOM 263 CD1 PHE A 16 1.892 -3.284 7.380 1.00 0.00 C ATOM 264 CD2 PHE A 16 0.216 -3.420 9.067 1.00 0.00 C ATOM 265 CE1 PHE A 16 2.873 -3.458 8.336 1.00 0.00 C ATOM 266 CE2 PHE A 16 1.194 -3.594 10.028 1.00 0.00 C ATOM 267 CZ PHE A 16 2.524 -3.611 9.662 1.00 0.00 C ATOM 0 H PHE A 16 -0.490 -0.311 6.175 1.00 0.00 H new ATOM 0 HA PHE A 16 0.751 -2.690 4.984 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.384 -2.585 7.153 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.856 -4.039 6.331 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.174 -3.162 6.345 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.823 -3.406 9.362 1.00 0.00 H new ATOM 0 HE1 PHE A 16 3.913 -3.474 8.046 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.917 -3.717 11.065 1.00 0.00 H new ATOM 0 HZ PHE A 16 3.290 -3.744 10.412 1.00 0.00 H new ATOM 277 N ILE A 17 -1.256 -2.951 3.510 1.00 0.00 N ATOM 278 CA ILE A 17 -2.323 -2.963 2.534 1.00 0.00 C ATOM 279 C ILE A 17 -2.929 -4.359 2.422 1.00 0.00 C ATOM 280 O ILE A 17 -2.296 -5.312 2.804 1.00 0.00 O ATOM 281 CB ILE A 17 -1.751 -2.573 1.154 1.00 0.00 C ATOM 282 CG1 ILE A 17 -0.712 -1.453 1.293 1.00 0.00 C ATOM 283 CG2 ILE A 17 -2.854 -2.284 0.124 1.00 0.00 C ATOM 284 CD1 ILE A 17 -0.918 -0.256 0.439 1.00 0.00 C ATOM 0 H ILE A 17 -0.498 -3.607 3.319 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.091 -2.257 2.850 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.220 -3.434 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.693 -1.131 2.334 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.271 -1.868 1.069 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.400 -2.014 -0.830 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.472 -3.173 -0.007 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.474 -1.460 0.476 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.122 0.465 0.625 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.903 -0.551 -0.610 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.881 0.198 0.674 1.00 0.00 H new ATOM 296 N THR A 18 -4.136 -4.500 1.876 1.00 0.00 N ATOM 297 CA THR A 18 -4.725 -5.840 1.711 1.00 0.00 C ATOM 298 C THR A 18 -5.128 -6.078 0.263 1.00 0.00 C ATOM 299 O THR A 18 -5.977 -5.378 -0.267 1.00 0.00 O ATOM 300 CB THR A 18 -5.942 -6.054 2.615 1.00 0.00 C ATOM 301 OG1 THR A 18 -5.598 -5.859 3.975 1.00 0.00 O ATOM 302 CG2 THR A 18 -6.546 -7.448 2.484 1.00 0.00 C ATOM 0 H THR A 18 -4.717 -3.729 1.546 1.00 0.00 H new ATOM 0 HA THR A 18 -3.956 -6.555 2.001 1.00 0.00 H new ATOM 0 HB THR A 18 -6.680 -5.322 2.288 1.00 0.00 H new ATOM 0 HG1 THR A 18 -6.167 -6.422 4.540 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.404 -7.537 3.150 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.867 -7.610 1.455 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.799 -8.195 2.754 1.00 0.00 H new ATOM 310 N LYS A 19 -4.538 -7.084 -0.375 1.00 0.00 N ATOM 311 CA LYS A 19 -4.887 -7.378 -1.763 1.00 0.00 C ATOM 312 C LYS A 19 -6.323 -7.879 -1.831 1.00 0.00 C ATOM 313 O LYS A 19 -6.783 -8.550 -0.907 1.00 0.00 O ATOM 314 CB LYS A 19 -3.931 -8.410 -2.366 1.00 0.00 C ATOM 315 CG LYS A 19 -4.001 -9.771 -1.701 1.00 0.00 C ATOM 316 CD LYS A 19 -3.441 -10.864 -2.601 1.00 0.00 C ATOM 317 CE LYS A 19 -2.059 -11.311 -2.148 1.00 0.00 C ATOM 318 NZ LYS A 19 -1.470 -12.319 -3.072 1.00 0.00 N ATOM 0 H LYS A 19 -3.832 -7.697 0.033 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.796 -6.462 -2.347 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.155 -8.522 -3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.911 -8.033 -2.294 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -3.443 -9.748 -0.765 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.036 -10.001 -1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.118 -11.718 -2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.388 -10.499 -3.627 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.399 -10.445 -2.087 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.125 -11.733 -1.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.529 -12.597 -2.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.086 -13.156 -3.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.383 -11.909 -4.024 1.00 0.00 H new ATOM 332 N ASP A 20 -7.022 -7.511 -2.924 1.00 0.00 N ATOM 333 CA ASP A 20 -8.443 -7.858 -3.178 1.00 0.00 C ATOM 334 C ASP A 20 -9.054 -8.818 -2.134 1.00 0.00 C ATOM 335 O ASP A 20 -9.545 -8.373 -1.097 1.00 0.00 O ATOM 336 CB ASP A 20 -8.591 -8.415 -4.604 1.00 0.00 C ATOM 337 CG ASP A 20 -10.024 -8.778 -4.946 1.00 0.00 C ATOM 338 OD1 ASP A 20 -10.428 -9.927 -4.670 1.00 0.00 O ATOM 339 OD2 ASP A 20 -10.742 -7.912 -5.489 1.00 0.00 O ATOM 0 H ASP A 20 -6.610 -6.953 -3.672 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.015 -6.936 -3.080 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.228 -7.676 -5.318 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.961 -9.298 -4.712 1.00 0.00 H new ATOM 344 N GLU A 21 -9.011 -10.121 -2.398 1.00 0.00 N ATOM 345 CA GLU A 21 -9.549 -11.108 -1.467 1.00 0.00 C ATOM 346 C GLU A 21 -8.435 -11.997 -0.928 1.00 0.00 C ATOM 347 O GLU A 21 -8.648 -13.179 -0.653 1.00 0.00 O ATOM 348 CB GLU A 21 -10.597 -11.967 -2.162 1.00 0.00 C ATOM 349 CG GLU A 21 -11.996 -11.376 -2.124 1.00 0.00 C ATOM 350 CD GLU A 21 -12.716 -11.665 -0.821 1.00 0.00 C ATOM 351 OE1 GLU A 21 -12.553 -10.879 0.135 1.00 0.00 O ATOM 352 OE2 GLU A 21 -13.443 -12.679 -0.758 1.00 0.00 O ATOM 0 H GLU A 21 -8.610 -10.517 -3.248 1.00 0.00 H new ATOM 0 HA GLU A 21 -10.012 -10.578 -0.634 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.302 -12.114 -3.201 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.615 -12.951 -1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -11.935 -10.297 -2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -12.579 -11.777 -2.953 1.00 0.00 H new ATOM 359 N GLY A 22 -7.241 -11.434 -0.816 1.00 0.00 N ATOM 360 CA GLY A 22 -6.102 -12.204 -0.353 1.00 0.00 C ATOM 361 C GLY A 22 -5.736 -11.985 1.105 1.00 0.00 C ATOM 362 O GLY A 22 -6.446 -12.423 2.010 1.00 0.00 O ATOM 0 H GLY A 22 -7.039 -10.459 -1.037 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.311 -13.263 -0.506 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.239 -11.957 -0.971 1.00 0.00 H new ATOM 366 N GLY A 23 -4.604 -11.321 1.319 1.00 0.00 N ATOM 367 CA GLY A 23 -4.113 -11.057 2.654 1.00 0.00 C ATOM 368 C GLY A 23 -3.657 -9.629 2.811 1.00 0.00 C ATOM 369 O GLY A 23 -4.208 -8.732 2.190 1.00 0.00 O ATOM 0 H GLY A 23 -4.010 -10.956 0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.899 -11.269 3.379 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.284 -11.730 2.876 1.00 0.00 H new ATOM 373 N ASP A 24 -2.633 -9.411 3.627 1.00 0.00 N ATOM 374 CA ASP A 24 -2.126 -8.062 3.843 1.00 0.00 C ATOM 375 C ASP A 24 -0.670 -7.919 3.419 1.00 0.00 C ATOM 376 O ASP A 24 0.115 -8.865 3.465 1.00 0.00 O ATOM 377 CB ASP A 24 -2.278 -7.672 5.314 1.00 0.00 C ATOM 378 CG ASP A 24 -1.453 -8.549 6.237 1.00 0.00 C ATOM 379 OD1 ASP A 24 -1.782 -9.747 6.367 1.00 0.00 O ATOM 380 OD2 ASP A 24 -0.479 -8.037 6.829 1.00 0.00 O ATOM 0 H ASP A 24 -2.143 -10.141 4.144 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.718 -7.391 3.220 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.979 -6.632 5.443 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.328 -7.739 5.597 1.00 0.00 H new ATOM 385 N VAL A 25 -0.342 -6.704 3.004 1.00 0.00 N ATOM 386 CA VAL A 25 0.976 -6.349 2.558 1.00 0.00 C ATOM 387 C VAL A 25 1.597 -5.337 3.492 1.00 0.00 C ATOM 388 O VAL A 25 1.041 -4.976 4.530 1.00 0.00 O ATOM 389 CB VAL A 25 0.966 -5.818 1.070 1.00 0.00 C ATOM 390 CG1 VAL A 25 1.005 -4.273 0.934 1.00 0.00 C ATOM 391 CG2 VAL A 25 2.139 -6.420 0.315 1.00 0.00 C ATOM 0 H VAL A 25 -1.005 -5.930 2.971 1.00 0.00 H new ATOM 0 HA VAL A 25 1.587 -7.252 2.573 1.00 0.00 H new ATOM 0 HB VAL A 25 0.012 -6.131 0.646 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.995 -4.000 -0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.134 -3.842 1.428 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.913 -3.890 1.399 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.136 -6.056 -0.712 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.071 -6.130 0.800 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.053 -7.507 0.315 1.00 0.00 H new ATOM 401 N PHE A 26 2.742 -4.881 3.072 1.00 0.00 N ATOM 402 CA PHE A 26 3.506 -3.907 3.780 1.00 0.00 C ATOM 403 C PHE A 26 3.827 -2.793 2.812 1.00 0.00 C ATOM 404 O PHE A 26 3.713 -2.973 1.609 1.00 0.00 O ATOM 405 CB PHE A 26 4.807 -4.525 4.302 1.00 0.00 C ATOM 406 CG PHE A 26 4.693 -5.175 5.651 1.00 0.00 C ATOM 407 CD1 PHE A 26 3.753 -6.164 5.882 1.00 0.00 C ATOM 408 CD2 PHE A 26 5.533 -4.801 6.686 1.00 0.00 C ATOM 409 CE1 PHE A 26 3.651 -6.768 7.117 1.00 0.00 C ATOM 410 CE2 PHE A 26 5.436 -5.402 7.927 1.00 0.00 C ATOM 411 CZ PHE A 26 4.494 -6.387 8.143 1.00 0.00 C ATOM 0 H PHE A 26 3.178 -5.188 2.203 1.00 0.00 H new ATOM 0 HA PHE A 26 2.942 -3.533 4.634 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.155 -5.267 3.584 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.569 -3.747 4.351 1.00 0.00 H new ATOM 0 HD1 PHE A 26 3.091 -6.467 5.084 1.00 0.00 H new ATOM 0 HD2 PHE A 26 6.272 -4.031 6.522 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.913 -7.539 7.282 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.097 -5.101 8.727 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.416 -6.859 9.111 1.00 0.00 H new ATOM 421 N VAL A 27 4.201 -1.646 3.321 1.00 0.00 N ATOM 422 CA VAL A 27 4.514 -0.516 2.463 1.00 0.00 C ATOM 423 C VAL A 27 5.449 0.427 3.241 1.00 0.00 C ATOM 424 O VAL A 27 5.353 0.518 4.465 1.00 0.00 O ATOM 425 CB VAL A 27 3.212 0.150 1.873 1.00 0.00 C ATOM 426 CG1 VAL A 27 1.928 -0.542 2.359 1.00 0.00 C ATOM 427 CG2 VAL A 27 3.147 1.654 2.092 1.00 0.00 C ATOM 0 H VAL A 27 4.298 -1.464 4.320 1.00 0.00 H new ATOM 0 HA VAL A 27 5.051 -0.835 1.569 1.00 0.00 H new ATOM 0 HB VAL A 27 3.279 -0.000 0.796 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.060 -0.046 1.924 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.940 -1.588 2.052 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.872 -0.484 3.446 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.225 2.045 1.661 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.167 1.867 3.161 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.002 2.129 1.612 1.00 0.00 H new ATOM 437 N HIS A 28 6.410 1.048 2.556 1.00 0.00 N ATOM 438 CA HIS A 28 7.409 1.876 3.247 1.00 0.00 C ATOM 439 C HIS A 28 7.234 3.388 3.097 1.00 0.00 C ATOM 440 O HIS A 28 7.294 4.111 4.088 1.00 0.00 O ATOM 441 CB HIS A 28 8.810 1.477 2.770 1.00 0.00 C ATOM 442 CG HIS A 28 9.749 1.141 3.887 1.00 0.00 C ATOM 443 ND1 HIS A 28 10.404 -0.071 3.980 1.00 0.00 N ATOM 444 CD2 HIS A 28 10.144 1.864 4.962 1.00 0.00 C ATOM 445 CE1 HIS A 28 11.159 -0.078 5.065 1.00 0.00 C ATOM 446 NE2 HIS A 28 11.020 1.083 5.676 1.00 0.00 N ATOM 0 H HIS A 28 6.521 0.998 1.543 1.00 0.00 H new ATOM 0 HA HIS A 28 7.264 1.677 4.309 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.727 0.618 2.105 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.232 2.294 2.185 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.829 2.867 5.211 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.783 -0.895 5.395 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.488 1.357 6.540 1.00 0.00 H new ATOM 455 N TRP A 29 7.024 3.869 1.878 1.00 0.00 N ATOM 456 CA TRP A 29 6.860 5.300 1.618 1.00 0.00 C ATOM 457 C TRP A 29 6.983 5.599 0.159 1.00 0.00 C ATOM 458 O TRP A 29 6.367 6.557 -0.314 1.00 0.00 O ATOM 459 CB TRP A 29 7.845 6.176 2.411 1.00 0.00 C ATOM 460 CG TRP A 29 9.264 5.695 2.350 1.00 0.00 C ATOM 461 CD1 TRP A 29 9.914 4.926 3.274 1.00 0.00 C ATOM 462 CD2 TRP A 29 10.213 5.958 1.310 1.00 0.00 C ATOM 463 NE1 TRP A 29 11.206 4.692 2.869 1.00 0.00 N ATOM 464 CE2 TRP A 29 11.414 5.316 1.667 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.164 6.673 0.110 1.00 0.00 C ATOM 466 CZ2 TRP A 29 12.553 5.368 0.868 1.00 0.00 C ATOM 467 CZ3 TRP A 29 11.295 6.724 -0.682 1.00 0.00 C ATOM 468 CH2 TRP A 29 12.476 6.074 -0.301 1.00 0.00 C ATOM 0 H TRP A 29 6.962 3.285 1.044 1.00 0.00 H new ATOM 0 HA TRP A 29 5.855 5.551 1.959 1.00 0.00 H new ATOM 0 HB2 TRP A 29 7.800 7.196 2.028 1.00 0.00 H new ATOM 0 HB3 TRP A 29 7.527 6.212 3.453 1.00 0.00 H new ATOM 0 HD1 TRP A 29 9.476 4.556 4.189 1.00 0.00 H new ATOM 0 HE1 TRP A 29 11.898 4.143 3.380 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.258 7.177 -0.193 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 13.465 4.869 1.161 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.268 7.274 -1.611 1.00 0.00 H new ATOM 0 HH2 TRP A 29 13.343 6.131 -0.943 1.00 0.00 H new ATOM 479 N SER A 30 7.711 4.740 -0.553 1.00 0.00 N ATOM 480 CA SER A 30 7.856 4.865 -1.980 1.00 0.00 C ATOM 481 C SER A 30 7.258 3.614 -2.625 1.00 0.00 C ATOM 482 O SER A 30 7.655 3.184 -3.707 1.00 0.00 O ATOM 483 CB SER A 30 9.324 5.033 -2.377 1.00 0.00 C ATOM 484 OG SER A 30 10.178 4.349 -1.477 1.00 0.00 O ATOM 0 H SER A 30 8.209 3.947 -0.149 1.00 0.00 H new ATOM 0 HA SER A 30 7.332 5.756 -2.327 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.476 4.653 -3.387 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.581 6.092 -2.393 1.00 0.00 H new ATOM 0 HG SER A 30 10.568 4.989 -0.846 1.00 0.00 H new ATOM 490 N ALA A 31 6.249 3.081 -1.928 1.00 0.00 N ATOM 491 CA ALA A 31 5.480 1.930 -2.343 1.00 0.00 C ATOM 492 C ALA A 31 4.011 2.241 -2.155 1.00 0.00 C ATOM 493 O ALA A 31 3.187 1.355 -1.956 1.00 0.00 O ATOM 494 CB ALA A 31 5.861 0.743 -1.517 1.00 0.00 C ATOM 0 H ALA A 31 5.945 3.460 -1.031 1.00 0.00 H new ATOM 0 HA ALA A 31 5.680 1.704 -3.390 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.279 -0.122 -1.833 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.923 0.534 -1.649 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.660 0.951 -0.466 1.00 0.00 H new ATOM 629 N LEU A 40 -2.740 7.349 2.514 1.00 0.00 N ATOM 630 CA LEU A 40 -3.727 6.319 2.560 1.00 0.00 C ATOM 631 C LEU A 40 -4.673 6.554 3.701 1.00 0.00 C ATOM 632 O LEU A 40 -4.278 6.932 4.804 1.00 0.00 O ATOM 633 CB LEU A 40 -3.138 4.933 2.740 1.00 0.00 C ATOM 634 CG LEU A 40 -1.990 4.494 1.821 1.00 0.00 C ATOM 635 CD1 LEU A 40 -2.264 3.104 1.311 1.00 0.00 C ATOM 636 CD2 LEU A 40 -1.772 5.445 0.666 1.00 0.00 C ATOM 0 HA LEU A 40 -4.238 6.359 1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.786 4.855 3.769 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.948 4.212 2.624 1.00 0.00 H new ATOM 0 HG LEU A 40 -1.072 4.503 2.409 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.450 2.789 0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.340 2.416 2.153 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.200 3.099 0.753 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.948 5.085 0.049 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -2.679 5.500 0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.531 6.436 1.051 1.00 0.00 H new ATOM 648 N LYS A 41 -5.912 6.278 3.429 1.00 0.00 N ATOM 649 CA LYS A 41 -6.957 6.397 4.430 1.00 0.00 C ATOM 650 C LYS A 41 -6.946 5.160 5.329 1.00 0.00 C ATOM 651 O LYS A 41 -7.571 5.151 6.387 1.00 0.00 O ATOM 652 CB LYS A 41 -8.353 6.579 3.795 1.00 0.00 C ATOM 653 CG LYS A 41 -8.355 7.066 2.346 1.00 0.00 C ATOM 654 CD LYS A 41 -7.392 8.222 2.128 1.00 0.00 C ATOM 655 CE LYS A 41 -7.920 9.210 1.101 1.00 0.00 C ATOM 656 NZ LYS A 41 -8.783 10.250 1.723 1.00 0.00 N ATOM 0 H LYS A 41 -6.238 5.964 2.515 1.00 0.00 H new ATOM 0 HA LYS A 41 -6.753 7.289 5.022 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.882 5.627 3.841 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.919 7.288 4.400 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.085 6.241 1.687 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.363 7.378 2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -7.222 8.737 3.074 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.428 7.835 1.798 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.082 9.689 0.594 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.488 8.674 0.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -9.123 10.904 0.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.596 9.795 2.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.234 10.779 2.431 1.00 0.00 H new ATOM 670 N GLU A 42 -6.212 4.124 4.894 1.00 0.00 N ATOM 671 CA GLU A 42 -6.079 2.874 5.649 1.00 0.00 C ATOM 672 C GLU A 42 -7.374 2.043 5.692 1.00 0.00 C ATOM 673 O GLU A 42 -7.410 0.996 6.333 1.00 0.00 O ATOM 674 CB GLU A 42 -5.539 3.162 7.069 1.00 0.00 C ATOM 675 CG GLU A 42 -6.588 3.350 8.170 1.00 0.00 C ATOM 676 CD GLU A 42 -6.371 4.618 8.974 1.00 0.00 C ATOM 677 OE1 GLU A 42 -6.073 5.664 8.361 1.00 0.00 O ATOM 678 OE2 GLU A 42 -6.500 4.564 10.215 1.00 0.00 O ATOM 0 H GLU A 42 -5.697 4.131 4.013 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.357 2.256 5.115 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.883 2.341 7.358 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.924 4.061 7.025 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.581 3.375 7.720 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -6.563 2.491 8.840 1.00 0.00 H new ATOM 685 N GLY A 43 -8.425 2.512 5.025 1.00 0.00 N ATOM 686 CA GLY A 43 -9.688 1.783 5.001 1.00 0.00 C ATOM 687 C GLY A 43 -10.380 1.873 3.661 1.00 0.00 C ATOM 688 O GLY A 43 -11.526 2.318 3.587 1.00 0.00 O ATOM 0 H GLY A 43 -8.427 3.386 4.499 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.505 0.736 5.242 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.347 2.178 5.774 1.00 0.00 H new ATOM 692 N GLN A 44 -9.693 1.505 2.603 1.00 0.00 N ATOM 693 CA GLN A 44 -10.270 1.619 1.247 1.00 0.00 C ATOM 694 C GLN A 44 -9.793 0.496 0.381 1.00 0.00 C ATOM 695 O GLN A 44 -9.270 -0.482 0.881 1.00 0.00 O ATOM 696 CB GLN A 44 -9.866 2.971 0.631 1.00 0.00 C ATOM 697 CG GLN A 44 -9.974 4.154 1.580 1.00 0.00 C ATOM 698 CD GLN A 44 -10.364 5.431 0.863 1.00 0.00 C ATOM 699 OE1 GLN A 44 -9.630 5.928 0.009 1.00 0.00 O ATOM 700 NE2 GLN A 44 -11.526 5.973 1.210 1.00 0.00 N ATOM 0 H GLN A 44 -8.746 1.127 2.634 1.00 0.00 H new ATOM 0 HA GLN A 44 -11.356 1.563 1.316 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -8.839 2.901 0.274 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.494 3.161 -0.240 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.712 3.933 2.351 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -9.019 4.300 2.085 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.104 5.528 1.923 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -11.841 6.834 0.763 1.00 0.00 H new ATOM 709 N VAL A 45 -9.978 0.664 -0.916 1.00 0.00 N ATOM 710 CA VAL A 45 -9.565 -0.285 -1.891 1.00 0.00 C ATOM 711 C VAL A 45 -8.567 0.449 -2.745 1.00 0.00 C ATOM 712 O VAL A 45 -8.795 1.576 -3.152 1.00 0.00 O ATOM 713 CB VAL A 45 -10.784 -0.771 -2.666 1.00 0.00 C ATOM 714 CG1 VAL A 45 -10.377 -1.689 -3.816 1.00 0.00 C ATOM 715 CG2 VAL A 45 -11.736 -1.478 -1.719 1.00 0.00 C ATOM 0 H VAL A 45 -10.431 1.487 -1.312 1.00 0.00 H new ATOM 0 HA VAL A 45 -9.107 -1.181 -1.473 1.00 0.00 H new ATOM 0 HB VAL A 45 -11.289 0.090 -3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -11.268 -2.020 -4.350 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -9.724 -1.147 -4.500 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -9.849 -2.556 -3.420 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -12.608 -1.826 -2.272 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -11.231 -2.330 -1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -12.054 -0.786 -0.939 1.00 0.00 H new ATOM 725 N VAL A 46 -7.418 -0.135 -2.920 1.00 0.00 N ATOM 726 CA VAL A 46 -6.352 0.523 -3.630 1.00 0.00 C ATOM 727 C VAL A 46 -6.082 -0.215 -4.915 1.00 0.00 C ATOM 728 O VAL A 46 -6.595 -1.294 -5.108 1.00 0.00 O ATOM 729 CB VAL A 46 -5.109 0.567 -2.688 1.00 0.00 C ATOM 730 CG1 VAL A 46 -3.774 0.250 -3.369 1.00 0.00 C ATOM 731 CG2 VAL A 46 -5.041 1.902 -1.957 1.00 0.00 C ATOM 0 H VAL A 46 -7.191 -1.070 -2.581 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.614 1.546 -3.901 1.00 0.00 H new ATOM 0 HB VAL A 46 -5.260 -0.241 -1.972 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.969 0.305 -2.636 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.811 -0.754 -3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.590 0.973 -4.164 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.168 1.915 -1.304 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.963 2.711 -2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.943 2.036 -1.360 1.00 0.00 H new ATOM 741 N GLU A 47 -5.254 0.377 -5.750 1.00 0.00 N ATOM 742 CA GLU A 47 -4.850 -0.214 -7.016 1.00 0.00 C ATOM 743 C GLU A 47 -3.341 -0.431 -6.921 1.00 0.00 C ATOM 744 O GLU A 47 -2.571 0.503 -7.147 1.00 0.00 O ATOM 745 CB GLU A 47 -5.192 0.724 -8.181 1.00 0.00 C ATOM 746 CG GLU A 47 -6.179 0.129 -9.171 1.00 0.00 C ATOM 747 CD GLU A 47 -6.391 1.012 -10.385 1.00 0.00 C ATOM 748 OE1 GLU A 47 -5.496 1.829 -10.688 1.00 0.00 O ATOM 749 OE2 GLU A 47 -7.452 0.887 -11.032 1.00 0.00 O ATOM 0 H GLU A 47 -4.837 1.290 -5.571 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.372 -1.153 -7.202 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.605 1.650 -7.782 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.274 0.985 -8.708 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.819 -0.847 -9.495 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.135 -0.033 -8.673 1.00 0.00 H new ATOM 756 N PHE A 48 -2.908 -1.627 -6.501 1.00 0.00 N ATOM 757 CA PHE A 48 -1.481 -1.856 -6.295 1.00 0.00 C ATOM 758 C PHE A 48 -0.920 -3.168 -6.824 1.00 0.00 C ATOM 759 O PHE A 48 -1.643 -4.085 -7.188 1.00 0.00 O ATOM 760 CB PHE A 48 -1.167 -1.757 -4.783 1.00 0.00 C ATOM 761 CG PHE A 48 -1.602 -2.959 -3.942 1.00 0.00 C ATOM 762 CD1 PHE A 48 -2.493 -3.916 -4.433 1.00 0.00 C ATOM 763 CD2 PHE A 48 -1.116 -3.131 -2.650 1.00 0.00 C ATOM 764 CE1 PHE A 48 -2.880 -4.996 -3.668 1.00 0.00 C ATOM 765 CE2 PHE A 48 -1.509 -4.217 -1.885 1.00 0.00 C ATOM 766 CZ PHE A 48 -2.389 -5.145 -2.394 1.00 0.00 C ATOM 0 H PHE A 48 -3.509 -2.427 -6.303 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.991 -1.081 -6.885 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -0.093 -1.619 -4.661 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.650 -0.864 -4.387 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.887 -3.808 -5.433 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.425 -2.410 -2.239 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.569 -5.724 -4.070 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -1.123 -4.336 -0.884 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.693 -5.989 -1.793 1.00 0.00 H new ATOM 776 N GLU A 49 0.412 -3.244 -6.784 1.00 0.00 N ATOM 777 CA GLU A 49 1.147 -4.429 -7.170 1.00 0.00 C ATOM 778 C GLU A 49 1.999 -4.814 -5.966 1.00 0.00 C ATOM 779 O GLU A 49 2.569 -3.941 -5.310 1.00 0.00 O ATOM 780 CB GLU A 49 1.991 -4.175 -8.439 1.00 0.00 C ATOM 781 CG GLU A 49 3.426 -3.720 -8.188 1.00 0.00 C ATOM 782 CD GLU A 49 4.214 -3.533 -9.469 1.00 0.00 C ATOM 783 OE1 GLU A 49 3.887 -2.602 -10.236 1.00 0.00 O ATOM 784 OE2 GLU A 49 5.158 -4.316 -9.706 1.00 0.00 O ATOM 0 H GLU A 49 1.007 -2.473 -6.479 1.00 0.00 H new ATOM 0 HA GLU A 49 0.478 -5.248 -7.434 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.016 -5.092 -9.028 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.489 -3.420 -9.044 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.413 -2.781 -7.634 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.931 -4.454 -7.560 1.00 0.00 H new ATOM 791 N ILE A 50 2.052 -6.092 -5.641 1.00 0.00 N ATOM 792 CA ILE A 50 2.803 -6.523 -4.469 1.00 0.00 C ATOM 793 C ILE A 50 3.704 -7.713 -4.755 1.00 0.00 C ATOM 794 O ILE A 50 3.336 -8.633 -5.485 1.00 0.00 O ATOM 795 CB ILE A 50 1.854 -6.858 -3.299 1.00 0.00 C ATOM 796 CG1 ILE A 50 0.653 -7.696 -3.782 1.00 0.00 C ATOM 797 CG2 ILE A 50 1.391 -5.572 -2.622 1.00 0.00 C ATOM 798 CD1 ILE A 50 -0.415 -6.905 -4.525 1.00 0.00 C ATOM 0 H ILE A 50 1.594 -6.841 -6.160 1.00 0.00 H new ATOM 0 HA ILE A 50 3.442 -5.685 -4.190 1.00 0.00 H new ATOM 0 HB ILE A 50 2.397 -7.459 -2.570 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.019 -8.489 -4.435 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.194 -8.180 -2.920 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.721 -5.816 -1.797 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.256 -5.030 -2.239 1.00 0.00 H new ATOM 0 HG23 ILE A 50 0.864 -4.949 -3.345 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.220 -7.575 -4.827 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.814 -6.129 -3.871 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.024 -6.443 -5.410 1.00 0.00 H new ATOM 810 N GLN A 51 4.896 -7.675 -4.166 1.00 0.00 N ATOM 811 CA GLN A 51 5.876 -8.737 -4.341 1.00 0.00 C ATOM 812 C GLN A 51 6.228 -9.377 -3.002 1.00 0.00 C ATOM 813 O GLN A 51 6.729 -8.712 -2.089 1.00 0.00 O ATOM 814 CB GLN A 51 7.140 -8.187 -5.004 1.00 0.00 C ATOM 815 CG GLN A 51 7.859 -7.141 -4.169 1.00 0.00 C ATOM 816 CD GLN A 51 8.434 -6.019 -5.009 1.00 0.00 C ATOM 817 OE1 GLN A 51 8.698 -6.191 -6.199 1.00 0.00 O ATOM 818 NE2 GLN A 51 8.629 -4.859 -4.393 1.00 0.00 N ATOM 0 H GLN A 51 5.206 -6.915 -3.561 1.00 0.00 H new ATOM 0 HA GLN A 51 5.438 -9.500 -4.985 1.00 0.00 H new ATOM 0 HB2 GLN A 51 7.823 -9.012 -5.205 1.00 0.00 H new ATOM 0 HB3 GLN A 51 6.875 -7.751 -5.967 1.00 0.00 H new ATOM 0 HG2 GLN A 51 7.165 -6.724 -3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 51 8.663 -7.619 -3.608 1.00 0.00 H new ATOM 0 HE21 GLN A 51 8.396 -4.761 -3.405 1.00 0.00 H new ATOM 0 HE22 GLN A 51 9.012 -4.066 -4.908 1.00 0.00 H new ATOM 900 N PRO A 57 6.771 -9.225 1.773 1.00 0.00 N ATOM 901 CA PRO A 57 5.618 -8.915 0.931 1.00 0.00 C ATOM 902 C PRO A 57 5.199 -7.456 1.078 1.00 0.00 C ATOM 903 O PRO A 57 4.510 -7.097 2.032 1.00 0.00 O ATOM 904 CB PRO A 57 4.537 -9.835 1.484 1.00 0.00 C ATOM 905 CG PRO A 57 4.859 -9.956 2.934 1.00 0.00 C ATOM 906 CD PRO A 57 6.361 -9.857 3.047 1.00 0.00 C ATOM 0 HA PRO A 57 5.818 -9.059 -0.131 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.542 -9.416 1.332 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.552 -10.807 0.991 1.00 0.00 H new ATOM 0 HG2 PRO A 57 4.374 -9.166 3.507 1.00 0.00 H new ATOM 0 HG3 PRO A 57 4.501 -10.905 3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.659 -9.255 3.906 1.00 0.00 H new ATOM 0 HD3 PRO A 57 6.818 -10.839 3.172 1.00 0.00 H new ATOM 914 N GLN A 58 5.633 -6.615 0.145 1.00 0.00 N ATOM 915 CA GLN A 58 5.305 -5.198 0.194 1.00 0.00 C ATOM 916 C GLN A 58 4.796 -4.681 -1.130 1.00 0.00 C ATOM 917 O GLN A 58 5.200 -5.130 -2.204 1.00 0.00 O ATOM 918 CB GLN A 58 6.522 -4.368 0.610 1.00 0.00 C ATOM 919 CG GLN A 58 6.251 -2.869 0.791 1.00 0.00 C ATOM 920 CD GLN A 58 7.406 -2.011 0.312 1.00 0.00 C ATOM 921 OE1 GLN A 58 7.912 -1.166 1.047 1.00 0.00 O ATOM 922 NE2 GLN A 58 7.827 -2.225 -0.930 1.00 0.00 N ATOM 0 H GLN A 58 6.210 -6.890 -0.650 1.00 0.00 H new ATOM 0 HA GLN A 58 4.512 -5.095 0.935 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.913 -4.767 1.546 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.302 -4.493 -0.141 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.348 -2.597 0.244 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.060 -2.662 1.844 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.377 -2.937 -1.505 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.600 -1.677 -1.308 1.00 0.00 H new ATOM 931 N ALA A 59 3.962 -3.672 -1.020 1.00 0.00 N ATOM 932 CA ALA A 59 3.430 -2.978 -2.145 1.00 0.00 C ATOM 933 C ALA A 59 4.564 -2.213 -2.786 1.00 0.00 C ATOM 934 O ALA A 59 5.518 -1.833 -2.119 1.00 0.00 O ATOM 935 CB ALA A 59 2.378 -2.000 -1.666 1.00 0.00 C ATOM 0 H ALA A 59 3.635 -3.312 -0.123 1.00 0.00 H new ATOM 0 HA ALA A 59 2.982 -3.672 -2.856 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.964 -1.463 -2.520 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.581 -2.543 -1.158 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.830 -1.289 -0.975 1.00 0.00 H new ATOM 941 N ALA A 60 4.463 -2.010 -4.065 1.00 0.00 N ATOM 942 CA ALA A 60 5.485 -1.283 -4.809 1.00 0.00 C ATOM 943 C ALA A 60 4.869 -0.118 -5.566 1.00 0.00 C ATOM 944 O ALA A 60 5.454 0.959 -5.682 1.00 0.00 O ATOM 945 CB ALA A 60 6.186 -2.221 -5.756 1.00 0.00 C ATOM 0 H ALA A 60 3.681 -2.335 -4.633 1.00 0.00 H new ATOM 0 HA ALA A 60 6.214 -0.879 -4.107 1.00 0.00 H new ATOM 0 HB1 ALA A 60 6.949 -1.675 -6.311 1.00 0.00 H new ATOM 0 HB2 ALA A 60 6.655 -3.026 -5.190 1.00 0.00 H new ATOM 0 HB3 ALA A 60 5.462 -2.642 -6.454 1.00 0.00 H new ATOM 951 N HIS A 61 3.674 -0.364 -6.069 1.00 0.00 N ATOM 952 CA HIS A 61 2.910 0.598 -6.816 1.00 0.00 C ATOM 953 C HIS A 61 1.537 0.645 -6.202 1.00 0.00 C ATOM 954 O HIS A 61 0.846 -0.359 -6.191 1.00 0.00 O ATOM 955 CB HIS A 61 2.830 0.140 -8.263 1.00 0.00 C ATOM 956 CG HIS A 61 3.841 0.787 -9.157 1.00 0.00 C ATOM 957 ND1 HIS A 61 3.770 2.109 -9.542 1.00 0.00 N ATOM 958 CD2 HIS A 61 4.955 0.286 -9.742 1.00 0.00 C ATOM 959 CE1 HIS A 61 4.794 2.393 -10.327 1.00 0.00 C ATOM 960 NE2 HIS A 61 5.529 1.304 -10.462 1.00 0.00 N ATOM 0 H HIS A 61 3.203 -1.262 -5.963 1.00 0.00 H new ATOM 0 HA HIS A 61 3.367 1.587 -6.790 1.00 0.00 H new ATOM 0 HB2 HIS A 61 2.964 -0.941 -8.300 1.00 0.00 H new ATOM 0 HB3 HIS A 61 1.832 0.351 -8.647 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.323 -0.726 -9.658 1.00 0.00 H new ATOM 0 HE1 HIS A 61 4.996 3.352 -10.781 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.385 1.231 -11.012 1.00 0.00 H new ATOM 969 N VAL A 62 1.164 1.777 -5.631 1.00 0.00 N ATOM 970 CA VAL A 62 -0.109 1.883 -4.964 1.00 0.00 C ATOM 971 C VAL A 62 -0.907 3.093 -5.442 1.00 0.00 C ATOM 972 O VAL A 62 -0.390 4.199 -5.577 1.00 0.00 O ATOM 973 CB VAL A 62 0.135 1.960 -3.457 1.00 0.00 C ATOM 974 CG1 VAL A 62 -1.144 2.232 -2.667 1.00 0.00 C ATOM 975 CG2 VAL A 62 0.791 0.675 -3.012 1.00 0.00 C ATOM 0 H VAL A 62 1.726 2.628 -5.619 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.704 1.002 -5.204 1.00 0.00 H new ATOM 0 HB VAL A 62 0.792 2.805 -3.254 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.912 2.276 -1.603 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.573 3.182 -2.985 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.861 1.431 -2.849 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.973 0.712 -1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.136 -0.166 -3.240 1.00 0.00 H new ATOM 0 HG23 VAL A 62 1.738 0.550 -3.536 1.00 0.00 H new ATOM 985 N LYS A 63 -2.180 2.869 -5.679 1.00 0.00 N ATOM 986 CA LYS A 63 -3.075 3.923 -6.114 1.00 0.00 C ATOM 987 C LYS A 63 -4.308 3.878 -5.228 1.00 0.00 C ATOM 988 O LYS A 63 -4.339 3.092 -4.287 1.00 0.00 O ATOM 989 CB LYS A 63 -3.421 3.740 -7.590 1.00 0.00 C ATOM 990 CG LYS A 63 -2.195 3.508 -8.469 1.00 0.00 C ATOM 991 CD LYS A 63 -2.466 2.464 -9.541 1.00 0.00 C ATOM 992 CE LYS A 63 -1.606 2.694 -10.773 1.00 0.00 C ATOM 993 NZ LYS A 63 -2.333 3.455 -11.825 1.00 0.00 N ATOM 0 H LYS A 63 -2.624 1.957 -5.577 1.00 0.00 H new ATOM 0 HA LYS A 63 -2.605 4.902 -6.021 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -4.101 2.895 -7.695 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -3.953 4.623 -7.944 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -1.901 4.446 -8.940 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.358 3.186 -7.850 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.270 1.470 -9.140 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -3.519 2.493 -9.821 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.705 3.237 -10.490 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.286 1.733 -11.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.711 3.590 -12.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.180 2.925 -12.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.617 4.382 -11.449 1.00 0.00 H new ATOM 1007 N VAL A 64 -5.318 4.705 -5.488 1.00 0.00 N ATOM 1008 CA VAL A 64 -6.506 4.689 -4.634 1.00 0.00 C ATOM 1009 C VAL A 64 -7.778 4.386 -5.407 1.00 0.00 C ATOM 1010 O VAL A 64 -8.034 4.949 -6.471 1.00 0.00 O ATOM 1011 CB VAL A 64 -6.660 6.015 -3.823 1.00 0.00 C ATOM 1012 CG1 VAL A 64 -7.629 7.005 -4.483 1.00 0.00 C ATOM 1013 CG2 VAL A 64 -7.103 5.704 -2.397 1.00 0.00 C ATOM 0 H VAL A 64 -5.342 5.375 -6.257 1.00 0.00 H new ATOM 0 HA VAL A 64 -6.353 3.874 -3.927 1.00 0.00 H new ATOM 0 HB VAL A 64 -5.683 6.499 -3.806 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -7.697 7.908 -3.876 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -7.264 7.263 -5.477 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -8.615 6.549 -4.565 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -7.208 6.634 -1.838 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -8.060 5.183 -2.419 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -6.357 5.072 -1.914 1.00 0.00 H new ATOM 1023 N VAL A 65 -8.587 3.522 -4.821 1.00 0.00 N ATOM 1024 CA VAL A 65 -9.854 3.151 -5.386 1.00 0.00 C ATOM 1025 C VAL A 65 -10.875 2.974 -4.245 1.00 0.00 C ATOM 1026 O VAL A 65 -10.550 3.113 -3.058 1.00 0.00 O ATOM 1027 CB VAL A 65 -9.742 1.869 -6.288 1.00 0.00 C ATOM 1028 CG1 VAL A 65 -8.493 1.906 -7.167 1.00 0.00 C ATOM 1029 CG2 VAL A 65 -9.724 0.578 -5.492 1.00 0.00 C ATOM 0 H VAL A 65 -8.375 3.061 -3.936 1.00 0.00 H new ATOM 0 HA VAL A 65 -10.198 3.946 -6.048 1.00 0.00 H new ATOM 0 HB VAL A 65 -10.639 1.882 -6.907 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -8.450 1.003 -7.776 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -8.531 2.781 -7.816 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -7.606 1.961 -6.536 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -9.645 -0.269 -6.174 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -8.870 0.580 -4.815 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.644 0.494 -4.914 1.00 0.00 H new ATOM 1039 N GLU A 66 -12.096 2.675 -4.602 1.00 0.00 N ATOM 1040 CA GLU A 66 -13.155 2.479 -3.609 1.00 0.00 C ATOM 1041 C GLU A 66 -14.021 1.276 -3.965 1.00 0.00 C ATOM 1042 O GLU A 66 -14.790 0.821 -3.091 1.00 0.00 O ATOM 1043 CB GLU A 66 -14.027 3.731 -3.492 1.00 0.00 C ATOM 1044 CG GLU A 66 -14.335 4.377 -4.828 1.00 0.00 C ATOM 1045 CD GLU A 66 -15.728 4.972 -4.886 1.00 0.00 C ATOM 1046 OE1 GLU A 66 -16.702 4.196 -4.967 1.00 0.00 O ATOM 1047 OE2 GLU A 66 -15.844 6.215 -4.848 1.00 0.00 O ATOM 1048 OXT GLU A 66 -13.925 0.799 -5.115 1.00 0.00 O ATOM 0 H GLU A 66 -12.396 2.559 -5.570 1.00 0.00 H new ATOM 0 HA GLU A 66 -12.677 2.291 -2.647 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -14.963 3.468 -3.000 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -13.524 4.457 -2.853 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -13.602 5.159 -5.026 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -14.229 3.634 -5.619 1.00 0.00 H new