USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=7 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 Set 1.1: A 61 HIS : no HD1:sc= 0 K(o=0,f=-1.4) USER MOD Set 1.2: A 63 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00181) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -111:sc= 1.32 (180deg=-0.203) USER MOD Set 2.2: A 18 THR OG1 : rot -92:sc= 0.996 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 174:sc= 0.686 (180deg=0.634) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 HIS : no HD1:sc= -0.869 K(o=-0.87,f=0.055) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -4! C(o=-4!,f=-3.5!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 GLN : amide:sc= -2.85! C(o=-2.9!,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.753 -5.090 -8.565 1.00 0.00 N ATOM 2 CA MET A 1 -2.975 -3.747 -9.164 1.00 0.00 C ATOM 3 C MET A 1 -3.843 -2.857 -8.268 1.00 0.00 C ATOM 4 O MET A 1 -3.847 -1.644 -8.426 1.00 0.00 O ATOM 5 CB MET A 1 -3.644 -3.930 -10.527 1.00 0.00 C ATOM 6 CG MET A 1 -3.797 -2.636 -11.309 1.00 0.00 C ATOM 7 SD MET A 1 -3.832 -2.902 -13.092 1.00 0.00 S ATOM 8 CE MET A 1 -5.544 -2.521 -13.456 1.00 0.00 C ATOM 0 H1 MET A 1 -2.249 -5.694 -9.245 1.00 0.00 H new ATOM 0 H2 MET A 1 -2.185 -4.994 -7.699 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.670 -5.522 -8.332 1.00 0.00 H new ATOM 0 HA MET A 1 -2.012 -3.249 -9.272 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.059 -4.635 -11.118 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.628 -4.376 -10.382 1.00 0.00 H new ATOM 0 HG2 MET A 1 -4.716 -2.137 -11.002 1.00 0.00 H new ATOM 0 HG3 MET A 1 -2.973 -1.967 -11.061 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.724 -2.640 -14.524 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.193 -3.198 -12.901 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.758 -1.493 -13.164 1.00 0.00 H new ATOM 20 N ARG A 2 -4.583 -3.475 -7.345 1.00 0.00 N ATOM 21 CA ARG A 2 -5.470 -2.757 -6.422 1.00 0.00 C ATOM 22 C ARG A 2 -5.887 -3.623 -5.235 1.00 0.00 C ATOM 23 O ARG A 2 -6.160 -4.822 -5.368 1.00 0.00 O ATOM 24 CB ARG A 2 -6.667 -2.188 -7.186 1.00 0.00 C ATOM 25 CG ARG A 2 -7.724 -3.195 -7.519 1.00 0.00 C ATOM 26 CD ARG A 2 -7.348 -4.045 -8.724 1.00 0.00 C ATOM 27 NE ARG A 2 -8.023 -3.598 -9.941 1.00 0.00 N ATOM 28 CZ ARG A 2 -9.344 -3.635 -10.120 1.00 0.00 C ATOM 29 NH1 ARG A 2 -10.143 -4.098 -9.165 1.00 0.00 N ATOM 30 NH2 ARG A 2 -9.868 -3.207 -11.260 1.00 0.00 N ATOM 0 H ARG A 2 -4.586 -4.487 -7.215 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.918 -1.921 -5.993 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.116 -1.391 -6.593 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.310 -1.735 -8.111 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.891 -3.842 -6.658 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -8.664 -2.680 -7.718 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.269 -4.006 -8.873 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.605 -5.086 -8.528 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.448 -3.235 -10.701 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.747 -4.429 -8.285 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.152 -4.122 -9.312 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.261 -2.850 -11.998 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -10.878 -3.234 -11.399 1.00 0.00 H new ATOM 44 N GLY A 3 -5.927 -2.999 -4.074 1.00 0.00 N ATOM 45 CA GLY A 3 -6.303 -3.704 -2.870 1.00 0.00 C ATOM 46 C GLY A 3 -7.189 -2.922 -1.941 1.00 0.00 C ATOM 47 O GLY A 3 -8.155 -2.300 -2.351 1.00 0.00 O ATOM 0 H GLY A 3 -5.705 -2.012 -3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -6.813 -4.626 -3.148 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -5.398 -3.990 -2.334 1.00 0.00 H new ATOM 51 N LYS A 4 -6.827 -2.982 -0.673 1.00 0.00 N ATOM 52 CA LYS A 4 -7.530 -2.315 0.392 1.00 0.00 C ATOM 53 C LYS A 4 -6.501 -1.705 1.316 1.00 0.00 C ATOM 54 O LYS A 4 -5.346 -2.095 1.266 1.00 0.00 O ATOM 55 CB LYS A 4 -8.413 -3.302 1.159 1.00 0.00 C ATOM 56 CG LYS A 4 -9.800 -3.469 0.561 1.00 0.00 C ATOM 57 CD LYS A 4 -10.723 -4.232 1.498 1.00 0.00 C ATOM 58 CE LYS A 4 -12.022 -4.614 0.809 1.00 0.00 C ATOM 59 NZ LYS A 4 -11.880 -5.859 0.006 1.00 0.00 N ATOM 0 H LYS A 4 -6.015 -3.511 -0.354 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.180 -1.542 -0.017 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.919 -4.273 1.186 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.510 -2.964 2.191 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.226 -2.489 0.348 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.726 -3.998 -0.389 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.220 -5.131 1.854 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.940 -3.621 2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.803 -4.752 1.557 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.342 -3.799 0.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.788 -6.085 -0.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.153 -5.720 -0.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.599 -6.643 0.628 1.00 0.00 H new ATOM 73 N VAL A 5 -6.895 -0.781 2.174 1.00 0.00 N ATOM 74 CA VAL A 5 -5.950 -0.182 3.084 1.00 0.00 C ATOM 75 C VAL A 5 -6.427 -0.363 4.477 1.00 0.00 C ATOM 76 O VAL A 5 -7.617 -0.162 4.755 1.00 0.00 O ATOM 77 CB VAL A 5 -5.753 1.312 2.864 1.00 0.00 C ATOM 78 CG1 VAL A 5 -4.562 1.784 3.662 1.00 0.00 C ATOM 79 CG2 VAL A 5 -5.573 1.629 1.408 1.00 0.00 C ATOM 0 H VAL A 5 -7.851 -0.436 2.256 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.998 -0.680 2.900 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.646 1.836 3.204 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -4.420 2.853 3.505 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -4.734 1.592 4.721 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -3.670 1.248 3.337 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -5.435 2.703 1.284 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -4.697 1.104 1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -6.456 1.311 0.854 1.00 0.00 H new ATOM 89 N LYS A 6 -5.480 -0.764 5.322 1.00 0.00 N ATOM 90 CA LYS A 6 -5.753 -1.031 6.721 1.00 0.00 C ATOM 91 C LYS A 6 -4.895 -0.171 7.658 1.00 0.00 C ATOM 92 O LYS A 6 -5.312 0.122 8.777 1.00 0.00 O ATOM 93 CB LYS A 6 -5.533 -2.518 6.990 1.00 0.00 C ATOM 94 CG LYS A 6 -4.086 -2.963 6.890 1.00 0.00 C ATOM 95 CD LYS A 6 -3.861 -4.262 7.649 1.00 0.00 C ATOM 96 CE LYS A 6 -4.094 -5.474 6.762 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.525 -5.884 6.748 1.00 0.00 N ATOM 0 H LYS A 6 -4.507 -0.911 5.052 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.790 -0.765 6.928 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.905 -2.754 7.987 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.128 -3.095 6.282 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.815 -3.098 5.843 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.434 -2.186 7.290 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.843 -4.285 8.038 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.532 -4.304 8.507 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.771 -5.248 5.746 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.482 -6.304 7.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.630 -6.794 7.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.098 -5.162 7.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.848 -5.982 5.764 1.00 0.00 H new ATOM 111 N TRP A 7 -3.705 0.243 7.207 1.00 0.00 N ATOM 112 CA TRP A 7 -2.830 1.077 8.047 1.00 0.00 C ATOM 113 C TRP A 7 -1.827 1.904 7.228 1.00 0.00 C ATOM 114 O TRP A 7 -1.222 1.407 6.281 1.00 0.00 O ATOM 115 CB TRP A 7 -2.059 0.206 9.043 1.00 0.00 C ATOM 116 CG TRP A 7 -2.935 -0.657 9.899 1.00 0.00 C ATOM 117 CD1 TRP A 7 -3.103 -2.006 9.795 1.00 0.00 C ATOM 118 CD2 TRP A 7 -3.757 -0.234 10.993 1.00 0.00 C ATOM 119 NE1 TRP A 7 -3.982 -2.449 10.749 1.00 0.00 N ATOM 120 CE2 TRP A 7 -4.399 -1.381 11.499 1.00 0.00 C ATOM 121 CE3 TRP A 7 -4.015 1.003 11.592 1.00 0.00 C ATOM 122 CZ2 TRP A 7 -5.280 -1.327 12.576 1.00 0.00 C ATOM 123 CZ3 TRP A 7 -4.890 1.053 12.661 1.00 0.00 C ATOM 124 CH2 TRP A 7 -5.513 -0.104 13.144 1.00 0.00 C ATOM 0 H TRP A 7 -3.329 0.021 6.285 1.00 0.00 H new ATOM 0 HA TRP A 7 -3.484 1.772 8.574 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.365 -0.430 8.493 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -1.460 0.850 9.687 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.614 -2.635 9.066 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.278 -3.417 10.879 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.540 1.902 11.227 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.762 -2.218 12.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.097 2.002 13.132 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.191 -0.030 13.981 1.00 0.00 H new ATOM 135 N PHE A 8 -1.644 3.169 7.634 1.00 0.00 N ATOM 136 CA PHE A 8 -0.695 4.084 6.985 1.00 0.00 C ATOM 137 C PHE A 8 0.341 4.607 7.993 1.00 0.00 C ATOM 138 O PHE A 8 0.155 5.682 8.572 1.00 0.00 O ATOM 139 CB PHE A 8 -1.397 5.296 6.405 1.00 0.00 C ATOM 140 CG PHE A 8 -0.520 6.008 5.427 1.00 0.00 C ATOM 141 CD1 PHE A 8 -0.237 5.411 4.229 1.00 0.00 C ATOM 142 CD2 PHE A 8 0.016 7.256 5.687 1.00 0.00 C ATOM 143 CE1 PHE A 8 0.536 6.005 3.293 1.00 0.00 C ATOM 144 CE2 PHE A 8 0.818 7.879 4.744 1.00 0.00 C ATOM 145 CZ PHE A 8 1.078 7.249 3.539 1.00 0.00 C ATOM 0 H PHE A 8 -2.147 3.585 8.418 1.00 0.00 H new ATOM 0 HA PHE A 8 -0.213 3.511 6.193 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -2.319 4.986 5.913 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -1.678 5.977 7.209 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -0.645 4.432 4.024 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.191 7.746 6.627 1.00 0.00 H new ATOM 0 HE1 PHE A 8 0.729 5.507 2.354 1.00 0.00 H new ATOM 0 HE2 PHE A 8 1.239 8.852 4.948 1.00 0.00 H new ATOM 0 HZ PHE A 8 1.700 7.728 2.798 1.00 0.00 H new ATOM 155 N ASP A 9 1.428 3.884 8.197 1.00 0.00 N ATOM 156 CA ASP A 9 2.464 4.335 9.122 1.00 0.00 C ATOM 157 C ASP A 9 3.489 5.196 8.382 1.00 0.00 C ATOM 158 O ASP A 9 3.510 5.220 7.148 1.00 0.00 O ATOM 159 CB ASP A 9 3.157 3.137 9.774 1.00 0.00 C ATOM 160 CG ASP A 9 3.596 3.427 11.196 1.00 0.00 C ATOM 161 OD1 ASP A 9 2.757 3.901 11.991 1.00 0.00 O ATOM 162 OD2 ASP A 9 4.779 3.181 11.514 1.00 0.00 O ATOM 0 H ASP A 9 1.619 2.991 7.742 1.00 0.00 H new ATOM 0 HA ASP A 9 1.996 4.933 9.904 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.479 2.284 9.773 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.026 2.855 9.179 1.00 0.00 H new ATOM 167 N SER A 10 4.335 5.909 9.129 1.00 0.00 N ATOM 168 CA SER A 10 5.343 6.753 8.540 1.00 0.00 C ATOM 169 C SER A 10 4.715 7.880 7.752 1.00 0.00 C ATOM 170 O SER A 10 3.664 7.727 7.131 1.00 0.00 O ATOM 171 CB SER A 10 6.279 5.944 7.642 1.00 0.00 C ATOM 172 OG SER A 10 7.571 6.523 7.598 1.00 0.00 O ATOM 0 H SER A 10 4.331 5.909 10.149 1.00 0.00 H new ATOM 0 HA SER A 10 5.928 7.183 9.354 1.00 0.00 H new ATOM 0 HB2 SER A 10 6.348 4.921 8.012 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.866 5.892 6.635 1.00 0.00 H new ATOM 0 HG SER A 10 8.151 5.986 7.019 1.00 0.00 H new ATOM 178 N LYS A 11 5.379 9.012 7.797 1.00 0.00 N ATOM 179 CA LYS A 11 4.917 10.207 7.100 1.00 0.00 C ATOM 180 C LYS A 11 4.961 10.013 5.580 1.00 0.00 C ATOM 181 O LYS A 11 4.312 10.752 4.840 1.00 0.00 O ATOM 182 CB LYS A 11 5.767 11.416 7.504 1.00 0.00 C ATOM 183 CG LYS A 11 4.943 12.633 7.889 1.00 0.00 C ATOM 184 CD LYS A 11 5.826 13.785 8.342 1.00 0.00 C ATOM 185 CE LYS A 11 5.124 14.651 9.374 1.00 0.00 C ATOM 186 NZ LYS A 11 5.501 16.086 9.243 1.00 0.00 N ATOM 0 H LYS A 11 6.250 9.138 8.312 1.00 0.00 H new ATOM 0 HA LYS A 11 3.881 10.387 7.388 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.404 11.138 8.343 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.426 11.680 6.677 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.340 12.949 7.038 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.252 12.367 8.689 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.751 13.392 8.764 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.102 14.394 7.481 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.045 14.547 9.261 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.375 14.299 10.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.001 16.644 9.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.527 16.189 9.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.238 16.429 8.297 1.00 0.00 H new ATOM 200 N LYS A 12 5.692 8.996 5.116 1.00 0.00 N ATOM 201 CA LYS A 12 5.770 8.695 3.711 1.00 0.00 C ATOM 202 C LYS A 12 4.823 7.526 3.443 1.00 0.00 C ATOM 203 O LYS A 12 3.735 7.500 4.017 1.00 0.00 O ATOM 204 CB LYS A 12 7.221 8.380 3.337 1.00 0.00 C ATOM 205 CG LYS A 12 8.201 9.509 3.637 1.00 0.00 C ATOM 206 CD LYS A 12 7.698 10.853 3.132 1.00 0.00 C ATOM 207 CE LYS A 12 8.773 11.924 3.229 1.00 0.00 C ATOM 208 NZ LYS A 12 8.657 12.929 2.137 1.00 0.00 N ATOM 0 H LYS A 12 6.237 8.371 5.710 1.00 0.00 H new ATOM 0 HA LYS A 12 5.466 9.540 3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.538 7.486 3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.268 8.146 2.274 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.369 9.566 4.712 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.163 9.286 3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.373 10.755 2.096 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.827 11.157 3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 12 8.699 12.426 4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.756 11.456 3.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.408 13.641 2.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.753 12.454 1.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.729 13.395 2.191 1.00 0.00 H new ATOM 222 N GLY A 13 5.193 6.564 2.595 1.00 0.00 N ATOM 223 CA GLY A 13 4.282 5.457 2.338 1.00 0.00 C ATOM 224 C GLY A 13 4.572 4.180 3.120 1.00 0.00 C ATOM 225 O GLY A 13 4.981 3.194 2.525 1.00 0.00 O ATOM 0 H GLY A 13 6.081 6.530 2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.267 5.782 2.568 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.309 5.226 1.273 1.00 0.00 H new ATOM 229 N TYR A 14 4.349 4.175 4.419 1.00 0.00 N ATOM 230 CA TYR A 14 4.568 2.973 5.219 1.00 0.00 C ATOM 231 C TYR A 14 3.213 2.522 5.728 1.00 0.00 C ATOM 232 O TYR A 14 2.336 3.352 5.942 1.00 0.00 O ATOM 233 CB TYR A 14 5.522 3.248 6.393 1.00 0.00 C ATOM 234 CG TYR A 14 6.353 2.058 6.845 1.00 0.00 C ATOM 235 CD1 TYR A 14 5.757 0.908 7.350 1.00 0.00 C ATOM 236 CD2 TYR A 14 7.740 2.095 6.778 1.00 0.00 C ATOM 237 CE1 TYR A 14 6.518 -0.169 7.766 1.00 0.00 C ATOM 238 CE2 TYR A 14 8.507 1.022 7.192 1.00 0.00 C ATOM 239 CZ TYR A 14 7.890 -0.107 7.684 1.00 0.00 C ATOM 240 OH TYR A 14 8.650 -1.177 8.096 1.00 0.00 O ATOM 0 H TYR A 14 4.018 4.983 4.947 1.00 0.00 H new ATOM 0 HA TYR A 14 5.034 2.197 4.612 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.197 4.056 6.110 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.936 3.604 7.240 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.680 0.855 7.419 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.228 2.979 6.395 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.037 -1.055 8.154 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.584 1.069 7.130 1.00 0.00 H new ATOM 0 HH TYR A 14 9.600 -0.971 7.971 1.00 0.00 H new ATOM 250 N GLY A 15 3.027 1.224 5.898 1.00 0.00 N ATOM 251 CA GLY A 15 1.745 0.739 6.380 1.00 0.00 C ATOM 252 C GLY A 15 1.435 -0.695 6.040 1.00 0.00 C ATOM 253 O GLY A 15 2.326 -1.513 5.814 1.00 0.00 O ATOM 0 H GLY A 15 3.726 0.504 5.715 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.715 0.854 7.464 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.958 1.372 5.970 1.00 0.00 H new ATOM 257 N PHE A 16 0.138 -0.981 6.005 1.00 0.00 N ATOM 258 CA PHE A 16 -0.362 -2.295 5.696 1.00 0.00 C ATOM 259 C PHE A 16 -1.470 -2.184 4.679 1.00 0.00 C ATOM 260 O PHE A 16 -2.298 -1.270 4.739 1.00 0.00 O ATOM 261 CB PHE A 16 -0.929 -2.975 6.927 1.00 0.00 C ATOM 262 CG PHE A 16 0.100 -3.568 7.845 1.00 0.00 C ATOM 263 CD1 PHE A 16 1.034 -2.759 8.472 1.00 0.00 C ATOM 264 CD2 PHE A 16 0.126 -4.931 8.090 1.00 0.00 C ATOM 265 CE1 PHE A 16 1.976 -3.299 9.325 1.00 0.00 C ATOM 266 CE2 PHE A 16 1.067 -5.476 8.941 1.00 0.00 C ATOM 267 CZ PHE A 16 1.993 -4.660 9.560 1.00 0.00 C ATOM 0 H PHE A 16 -0.593 -0.295 6.193 1.00 0.00 H new ATOM 0 HA PHE A 16 0.471 -2.883 5.311 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.520 -2.250 7.486 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -1.610 -3.764 6.608 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.025 -1.694 8.292 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.597 -5.574 7.611 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.699 -2.658 9.808 1.00 0.00 H new ATOM 0 HE2 PHE A 16 1.079 -6.541 9.122 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.729 -5.085 10.226 1.00 0.00 H new ATOM 277 N ILE A 17 -1.476 -3.095 3.736 1.00 0.00 N ATOM 278 CA ILE A 17 -2.467 -3.078 2.686 1.00 0.00 C ATOM 279 C ILE A 17 -3.071 -4.461 2.468 1.00 0.00 C ATOM 280 O ILE A 17 -2.384 -5.444 2.609 1.00 0.00 O ATOM 281 CB ILE A 17 -1.820 -2.660 1.347 1.00 0.00 C ATOM 282 CG1 ILE A 17 -0.745 -1.576 1.552 1.00 0.00 C ATOM 283 CG2 ILE A 17 -2.887 -2.292 0.306 1.00 0.00 C ATOM 284 CD1 ILE A 17 -0.982 -0.275 0.886 1.00 0.00 C ATOM 0 H ILE A 17 -0.804 -3.860 3.674 1.00 0.00 H new ATOM 0 HA ILE A 17 -3.239 -2.372 2.994 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.289 -3.519 0.936 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -0.641 -1.397 2.622 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.208 -1.970 1.200 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.401 -2.002 -0.626 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.532 -3.152 0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.486 -1.460 0.677 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -0.157 0.402 1.106 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.051 -0.425 -0.191 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.913 0.157 1.252 1.00 0.00 H new ATOM 296 N THR A 18 -4.333 -4.552 2.061 1.00 0.00 N ATOM 297 CA THR A 18 -4.925 -5.871 1.783 1.00 0.00 C ATOM 298 C THR A 18 -5.398 -5.931 0.345 1.00 0.00 C ATOM 299 O THR A 18 -6.293 -5.209 -0.047 1.00 0.00 O ATOM 300 CB THR A 18 -6.088 -6.196 2.731 1.00 0.00 C ATOM 301 OG1 THR A 18 -5.632 -6.274 4.068 1.00 0.00 O ATOM 302 CG2 THR A 18 -6.786 -7.514 2.407 1.00 0.00 C ATOM 0 H THR A 18 -4.957 -3.758 1.917 1.00 0.00 H new ATOM 0 HA THR A 18 -4.150 -6.619 1.949 1.00 0.00 H new ATOM 0 HB THR A 18 -6.803 -5.384 2.599 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.395 -7.201 4.279 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.597 -7.680 3.116 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.191 -7.472 1.396 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.069 -8.332 2.477 1.00 0.00 H new ATOM 310 N LYS A 19 -4.785 -6.803 -0.443 1.00 0.00 N ATOM 311 CA LYS A 19 -5.150 -6.913 -1.854 1.00 0.00 C ATOM 312 C LYS A 19 -6.589 -7.381 -2.004 1.00 0.00 C ATOM 313 O LYS A 19 -7.147 -7.973 -1.079 1.00 0.00 O ATOM 314 CB LYS A 19 -4.213 -7.880 -2.575 1.00 0.00 C ATOM 315 CG LYS A 19 -4.281 -9.297 -2.040 1.00 0.00 C ATOM 316 CD LYS A 19 -3.100 -10.130 -2.509 1.00 0.00 C ATOM 317 CE LYS A 19 -3.239 -10.518 -3.973 1.00 0.00 C ATOM 318 NZ LYS A 19 -3.917 -11.833 -4.136 1.00 0.00 N ATOM 0 H LYS A 19 -4.045 -7.436 -0.139 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.055 -5.925 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.459 -7.888 -3.637 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.190 -7.515 -2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.301 -9.274 -0.950 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.210 -9.765 -2.366 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.177 -9.568 -2.366 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.023 -11.030 -1.899 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.805 -9.750 -4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.252 -10.559 -4.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.992 -12.062 -5.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.364 -12.571 -3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.869 -11.787 -3.720 1.00 0.00 H new ATOM 332 N ASP A 20 -7.187 -7.074 -3.173 1.00 0.00 N ATOM 333 CA ASP A 20 -8.592 -7.415 -3.495 1.00 0.00 C ATOM 334 C ASP A 20 -9.133 -8.611 -2.688 1.00 0.00 C ATOM 335 O ASP A 20 -9.717 -8.424 -1.620 1.00 0.00 O ATOM 336 CB ASP A 20 -8.731 -7.667 -5.004 1.00 0.00 C ATOM 337 CG ASP A 20 -10.155 -7.995 -5.415 1.00 0.00 C ATOM 338 OD1 ASP A 20 -10.707 -8.990 -4.903 1.00 0.00 O ATOM 339 OD2 ASP A 20 -10.716 -7.254 -6.251 1.00 0.00 O ATOM 0 H ASP A 20 -6.708 -6.580 -3.926 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.203 -6.560 -3.205 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.394 -6.784 -5.548 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.076 -8.489 -5.293 1.00 0.00 H new ATOM 344 N GLU A 21 -8.937 -9.830 -3.186 1.00 0.00 N ATOM 345 CA GLU A 21 -9.409 -11.021 -2.484 1.00 0.00 C ATOM 346 C GLU A 21 -8.243 -11.883 -2.023 1.00 0.00 C ATOM 347 O GLU A 21 -8.238 -13.102 -2.196 1.00 0.00 O ATOM 348 CB GLU A 21 -10.330 -11.842 -3.368 1.00 0.00 C ATOM 349 CG GLU A 21 -9.901 -11.910 -4.827 1.00 0.00 C ATOM 350 CD GLU A 21 -10.157 -13.270 -5.448 1.00 0.00 C ATOM 351 OE1 GLU A 21 -11.293 -13.775 -5.323 1.00 0.00 O ATOM 352 OE2 GLU A 21 -9.221 -13.830 -6.056 1.00 0.00 O ATOM 0 H GLU A 21 -8.458 -10.018 -4.067 1.00 0.00 H new ATOM 0 HA GLU A 21 -9.965 -10.685 -1.609 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -10.388 -12.855 -2.971 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -11.334 -11.422 -3.316 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -10.436 -11.149 -5.395 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.839 -11.675 -4.901 1.00 0.00 H new ATOM 359 N GLY A 22 -7.250 -11.234 -1.449 1.00 0.00 N ATOM 360 CA GLY A 22 -6.071 -11.943 -0.983 1.00 0.00 C ATOM 361 C GLY A 22 -5.846 -11.857 0.518 1.00 0.00 C ATOM 362 O GLY A 22 -6.640 -12.366 1.308 1.00 0.00 O ATOM 0 H GLY A 22 -7.233 -10.226 -1.294 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.155 -12.992 -1.267 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.195 -11.544 -1.494 1.00 0.00 H new ATOM 366 N GLY A 23 -4.745 -11.216 0.897 1.00 0.00 N ATOM 367 CA GLY A 23 -4.388 -11.063 2.290 1.00 0.00 C ATOM 368 C GLY A 23 -3.961 -9.650 2.595 1.00 0.00 C ATOM 369 O GLY A 23 -4.441 -8.715 1.973 1.00 0.00 O ATOM 0 H GLY A 23 -4.083 -10.793 0.246 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.238 -11.331 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.580 -11.751 2.538 1.00 0.00 H new ATOM 373 N ASP A 24 -3.027 -9.492 3.524 1.00 0.00 N ATOM 374 CA ASP A 24 -2.541 -8.167 3.888 1.00 0.00 C ATOM 375 C ASP A 24 -1.069 -8.013 3.546 1.00 0.00 C ATOM 376 O ASP A 24 -0.344 -8.992 3.367 1.00 0.00 O ATOM 377 CB ASP A 24 -2.757 -7.916 5.380 1.00 0.00 C ATOM 378 CG ASP A 24 -2.095 -8.968 6.247 1.00 0.00 C ATOM 379 OD1 ASP A 24 -0.850 -9.064 6.216 1.00 0.00 O ATOM 380 OD2 ASP A 24 -2.820 -9.698 6.955 1.00 0.00 O ATOM 0 H ASP A 24 -2.593 -10.260 4.037 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.106 -7.432 3.315 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.362 -6.934 5.641 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.826 -7.896 5.591 1.00 0.00 H new ATOM 385 N VAL A 25 -0.658 -6.763 3.419 1.00 0.00 N ATOM 386 CA VAL A 25 0.690 -6.420 3.053 1.00 0.00 C ATOM 387 C VAL A 25 1.330 -5.505 4.066 1.00 0.00 C ATOM 388 O VAL A 25 0.721 -5.065 5.041 1.00 0.00 O ATOM 389 CB VAL A 25 0.759 -5.772 1.609 1.00 0.00 C ATOM 390 CG1 VAL A 25 0.974 -4.234 1.594 1.00 0.00 C ATOM 391 CG2 VAL A 25 1.876 -6.428 0.827 1.00 0.00 C ATOM 0 H VAL A 25 -1.263 -5.956 3.570 1.00 0.00 H new ATOM 0 HA VAL A 25 1.253 -7.353 3.035 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.218 -5.945 1.158 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.008 -3.881 0.563 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.152 -3.747 2.117 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.914 -3.993 2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.930 -5.988 -0.169 1.00 0.00 H new ATOM 0 HG22 VAL A 25 2.823 -6.273 1.345 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.681 -7.497 0.741 1.00 0.00 H new ATOM 401 N PHE A 26 2.559 -5.212 3.753 1.00 0.00 N ATOM 402 CA PHE A 26 3.393 -4.345 4.495 1.00 0.00 C ATOM 403 C PHE A 26 3.987 -3.410 3.480 1.00 0.00 C ATOM 404 O PHE A 26 4.430 -3.872 2.441 1.00 0.00 O ATOM 405 CB PHE A 26 4.486 -5.146 5.169 1.00 0.00 C ATOM 406 CG PHE A 26 3.949 -6.118 6.161 1.00 0.00 C ATOM 407 CD1 PHE A 26 3.180 -7.185 5.737 1.00 0.00 C ATOM 408 CD2 PHE A 26 4.192 -5.960 7.510 1.00 0.00 C ATOM 409 CE1 PHE A 26 2.662 -8.081 6.644 1.00 0.00 C ATOM 410 CE2 PHE A 26 3.676 -6.852 8.424 1.00 0.00 C ATOM 411 CZ PHE A 26 2.909 -7.917 7.993 1.00 0.00 C ATOM 0 H PHE A 26 3.019 -5.598 2.928 1.00 0.00 H new ATOM 0 HA PHE A 26 2.850 -3.809 5.273 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.059 -5.682 4.412 1.00 0.00 H new ATOM 0 HB3 PHE A 26 5.176 -4.466 5.668 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.984 -7.317 4.683 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.792 -5.130 7.852 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.063 -8.912 6.301 1.00 0.00 H new ATOM 0 HE2 PHE A 26 3.871 -6.719 9.478 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.504 -8.618 8.708 1.00 0.00 H new ATOM 421 N VAL A 27 3.955 -2.119 3.726 1.00 0.00 N ATOM 422 CA VAL A 27 4.472 -1.165 2.750 1.00 0.00 C ATOM 423 C VAL A 27 5.593 -0.350 3.410 1.00 0.00 C ATOM 424 O VAL A 27 5.619 -0.206 4.634 1.00 0.00 O ATOM 425 CB VAL A 27 3.309 -0.341 2.083 1.00 0.00 C ATOM 426 CG1 VAL A 27 1.946 -0.847 2.544 1.00 0.00 C ATOM 427 CG2 VAL A 27 3.428 1.161 2.260 1.00 0.00 C ATOM 0 H VAL A 27 3.583 -1.702 4.580 1.00 0.00 H new ATOM 0 HA VAL A 27 4.930 -1.670 1.899 1.00 0.00 H new ATOM 0 HB VAL A 27 3.406 -0.512 1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.160 -0.260 2.068 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.834 -1.895 2.267 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.868 -0.747 3.627 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.587 1.653 1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 27 3.422 1.404 3.323 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.360 1.507 1.814 1.00 0.00 H new ATOM 437 N HIS A 28 6.576 0.072 2.621 1.00 0.00 N ATOM 438 CA HIS A 28 7.758 0.737 3.176 1.00 0.00 C ATOM 439 C HIS A 28 7.753 2.263 3.186 1.00 0.00 C ATOM 440 O HIS A 28 8.127 2.843 4.196 1.00 0.00 O ATOM 441 CB HIS A 28 9.004 0.255 2.433 1.00 0.00 C ATOM 442 CG HIS A 28 10.273 0.444 3.207 1.00 0.00 C ATOM 443 ND1 HIS A 28 11.494 -0.033 2.778 1.00 0.00 N ATOM 444 CD2 HIS A 28 10.507 1.059 4.390 1.00 0.00 C ATOM 445 CE1 HIS A 28 12.423 0.280 3.663 1.00 0.00 C ATOM 446 NE2 HIS A 28 11.850 0.943 4.651 1.00 0.00 N ATOM 0 H HIS A 28 6.582 -0.031 1.606 1.00 0.00 H new ATOM 0 HA HIS A 28 7.752 0.454 4.229 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.888 -0.802 2.193 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.082 0.790 1.486 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.774 1.550 5.013 1.00 0.00 H new ATOM 0 HE1 HIS A 28 13.472 0.035 3.591 1.00 0.00 H new ATOM 0 HE2 HIS A 28 12.328 1.309 5.474 1.00 0.00 H new ATOM 455 N TRP A 29 7.368 2.898 2.072 1.00 0.00 N ATOM 456 CA TRP A 29 7.355 4.368 1.918 1.00 0.00 C ATOM 457 C TRP A 29 7.833 4.768 0.567 1.00 0.00 C ATOM 458 O TRP A 29 7.750 5.955 0.246 1.00 0.00 O ATOM 459 CB TRP A 29 8.188 5.142 2.954 1.00 0.00 C ATOM 460 CG TRP A 29 9.633 4.732 3.009 1.00 0.00 C ATOM 461 CD1 TRP A 29 10.230 3.713 2.320 1.00 0.00 C ATOM 462 CD2 TRP A 29 10.663 5.336 3.800 1.00 0.00 C ATOM 463 NE1 TRP A 29 11.565 3.648 2.636 1.00 0.00 N ATOM 464 CE2 TRP A 29 11.856 4.634 3.542 1.00 0.00 C ATOM 465 CE3 TRP A 29 10.693 6.404 4.701 1.00 0.00 C ATOM 466 CZ2 TRP A 29 13.063 4.966 4.152 1.00 0.00 C ATOM 467 CZ3 TRP A 29 11.892 6.732 5.307 1.00 0.00 C ATOM 468 CH2 TRP A 29 13.062 6.015 5.030 1.00 0.00 C ATOM 0 H TRP A 29 7.052 2.403 1.238 1.00 0.00 H new ATOM 0 HA TRP A 29 6.310 4.635 2.074 1.00 0.00 H new ATOM 0 HB2 TRP A 29 8.132 6.207 2.727 1.00 0.00 H new ATOM 0 HB3 TRP A 29 7.744 5.002 3.940 1.00 0.00 H new ATOM 0 HD1 TRP A 29 9.725 3.055 1.628 1.00 0.00 H new ATOM 0 HE1 TRP A 29 12.232 2.975 2.258 1.00 0.00 H new ATOM 0 HE3 TRP A 29 9.796 6.963 4.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 13.967 4.415 3.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.926 7.555 6.006 1.00 0.00 H new ATOM 0 HH2 TRP A 29 13.983 6.296 5.520 1.00 0.00 H new ATOM 479 N SER A 30 8.265 3.789 -0.239 1.00 0.00 N ATOM 480 CA SER A 30 8.702 4.060 -1.569 1.00 0.00 C ATOM 481 C SER A 30 7.746 3.400 -2.558 1.00 0.00 C ATOM 482 O SER A 30 8.067 3.212 -3.732 1.00 0.00 O ATOM 483 CB SER A 30 10.133 3.565 -1.790 1.00 0.00 C ATOM 484 OG SER A 30 11.069 4.618 -1.625 1.00 0.00 O ATOM 0 H SER A 30 8.312 2.806 0.030 1.00 0.00 H new ATOM 0 HA SER A 30 8.700 5.138 -1.729 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.356 2.763 -1.087 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.225 3.146 -2.792 1.00 0.00 H new ATOM 0 HG SER A 30 11.976 4.275 -1.770 1.00 0.00 H new ATOM 490 N ALA A 31 6.530 3.117 -2.069 1.00 0.00 N ATOM 491 CA ALA A 31 5.477 2.561 -2.879 1.00 0.00 C ATOM 492 C ALA A 31 4.278 3.516 -2.832 1.00 0.00 C ATOM 493 O ALA A 31 3.495 3.564 -3.773 1.00 0.00 O ATOM 494 CB ALA A 31 5.091 1.182 -2.382 1.00 0.00 C ATOM 0 H ALA A 31 6.265 3.274 -1.097 1.00 0.00 H new ATOM 0 HA ALA A 31 5.818 2.450 -3.908 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.294 0.780 -3.007 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.958 0.522 -2.429 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.743 1.251 -1.351 1.00 0.00 H new ATOM 629 N LEU A 40 -3.114 7.175 1.965 1.00 0.00 N ATOM 630 CA LEU A 40 -3.816 6.050 2.519 1.00 0.00 C ATOM 631 C LEU A 40 -4.619 6.463 3.722 1.00 0.00 C ATOM 632 O LEU A 40 -4.091 6.895 4.746 1.00 0.00 O ATOM 633 CB LEU A 40 -2.861 4.977 2.951 1.00 0.00 C ATOM 634 CG LEU A 40 -1.964 4.349 1.889 1.00 0.00 C ATOM 635 CD1 LEU A 40 -2.497 2.992 1.495 1.00 0.00 C ATOM 636 CD2 LEU A 40 -1.775 5.223 0.669 1.00 0.00 C ATOM 0 HA LEU A 40 -4.474 5.669 1.738 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -2.219 5.394 3.727 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -3.442 4.179 3.413 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.977 4.239 2.338 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.849 2.553 0.736 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.523 2.343 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -3.505 3.099 1.093 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -1.127 4.715 -0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -2.743 5.417 0.207 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -1.319 6.168 0.965 1.00 0.00 H new ATOM 648 N LYS A 41 -5.887 6.289 3.587 1.00 0.00 N ATOM 649 CA LYS A 41 -6.822 6.600 4.661 1.00 0.00 C ATOM 650 C LYS A 41 -6.870 5.453 5.668 1.00 0.00 C ATOM 651 O LYS A 41 -7.512 5.562 6.710 1.00 0.00 O ATOM 652 CB LYS A 41 -8.230 6.893 4.111 1.00 0.00 C ATOM 653 CG LYS A 41 -8.264 7.414 2.673 1.00 0.00 C ATOM 654 CD LYS A 41 -7.177 8.446 2.410 1.00 0.00 C ATOM 655 CE LYS A 41 -7.633 9.510 1.425 1.00 0.00 C ATOM 656 NZ LYS A 41 -8.338 10.631 2.105 1.00 0.00 N ATOM 0 H LYS A 41 -6.325 5.929 2.739 1.00 0.00 H new ATOM 0 HA LYS A 41 -6.469 7.499 5.166 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -8.823 5.980 4.165 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -8.712 7.625 4.759 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -8.144 6.579 1.983 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -9.239 7.857 2.472 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.891 8.919 3.349 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -6.289 7.947 2.021 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -6.770 9.899 0.885 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -8.295 9.060 0.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -8.633 11.335 1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.176 10.265 2.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -7.698 11.077 2.793 1.00 0.00 H new ATOM 670 N GLU A 42 -6.174 4.354 5.341 1.00 0.00 N ATOM 671 CA GLU A 42 -6.106 3.163 6.205 1.00 0.00 C ATOM 672 C GLU A 42 -7.373 2.293 6.125 1.00 0.00 C ATOM 673 O GLU A 42 -7.430 1.229 6.726 1.00 0.00 O ATOM 674 CB GLU A 42 -5.777 3.559 7.669 1.00 0.00 C ATOM 675 CG GLU A 42 -6.972 3.696 8.614 1.00 0.00 C ATOM 676 CD GLU A 42 -6.850 4.892 9.538 1.00 0.00 C ATOM 677 OE1 GLU A 42 -6.507 5.989 9.048 1.00 0.00 O ATOM 678 OE2 GLU A 42 -7.097 4.732 10.751 1.00 0.00 O ATOM 0 H GLU A 42 -5.644 4.264 4.474 1.00 0.00 H new ATOM 0 HA GLU A 42 -5.291 2.545 5.827 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -5.097 2.814 8.082 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -5.240 4.507 7.655 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -7.886 3.787 8.027 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -7.065 2.788 9.211 1.00 0.00 H new ATOM 685 N GLY A 43 -8.376 2.759 5.398 1.00 0.00 N ATOM 686 CA GLY A 43 -9.624 2.009 5.246 1.00 0.00 C ATOM 687 C GLY A 43 -10.236 2.168 3.872 1.00 0.00 C ATOM 688 O GLY A 43 -11.395 2.567 3.759 1.00 0.00 O ATOM 0 H GLY A 43 -8.356 3.651 4.903 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.434 0.952 5.435 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -10.338 2.343 5.998 1.00 0.00 H new ATOM 692 N GLN A 44 -9.470 1.916 2.836 1.00 0.00 N ATOM 693 CA GLN A 44 -9.965 2.112 1.460 1.00 0.00 C ATOM 694 C GLN A 44 -9.427 1.055 0.541 1.00 0.00 C ATOM 695 O GLN A 44 -8.939 0.038 0.991 1.00 0.00 O ATOM 696 CB GLN A 44 -9.556 3.509 0.969 1.00 0.00 C ATOM 697 CG GLN A 44 -9.880 4.624 1.948 1.00 0.00 C ATOM 698 CD GLN A 44 -10.389 5.874 1.256 1.00 0.00 C ATOM 699 OE1 GLN A 44 -11.422 6.428 1.632 1.00 0.00 O ATOM 700 NE2 GLN A 44 -9.664 6.324 0.238 1.00 0.00 N ATOM 0 H GLN A 44 -8.510 1.578 2.900 1.00 0.00 H new ATOM 0 HA GLN A 44 -11.052 2.030 1.459 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -8.484 3.514 0.769 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.058 3.712 0.023 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.630 4.274 2.657 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.987 4.869 2.523 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.814 5.833 -0.039 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.957 7.161 -0.266 1.00 0.00 H new ATOM 709 N VAL A 45 -9.539 1.308 -0.747 1.00 0.00 N ATOM 710 CA VAL A 45 -9.077 0.406 -1.749 1.00 0.00 C ATOM 711 C VAL A 45 -8.040 1.148 -2.539 1.00 0.00 C ATOM 712 O VAL A 45 -8.217 2.301 -2.893 1.00 0.00 O ATOM 713 CB VAL A 45 -10.281 -0.044 -2.583 1.00 0.00 C ATOM 714 CG1 VAL A 45 -9.871 -0.869 -3.798 1.00 0.00 C ATOM 715 CG2 VAL A 45 -11.240 -0.824 -1.702 1.00 0.00 C ATOM 0 H VAL A 45 -9.960 2.159 -1.118 1.00 0.00 H new ATOM 0 HA VAL A 45 -8.622 -0.500 -1.349 1.00 0.00 H new ATOM 0 HB VAL A 45 -10.776 0.848 -2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -10.761 -1.163 -4.355 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -9.221 -0.274 -4.440 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -9.338 -1.761 -3.469 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -12.098 -1.145 -2.293 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -10.731 -1.698 -1.295 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -11.581 -0.189 -0.884 1.00 0.00 H new ATOM 725 N VAL A 46 -6.917 0.522 -2.735 1.00 0.00 N ATOM 726 CA VAL A 46 -5.821 1.167 -3.406 1.00 0.00 C ATOM 727 C VAL A 46 -5.575 0.464 -4.712 1.00 0.00 C ATOM 728 O VAL A 46 -6.141 -0.583 -4.953 1.00 0.00 O ATOM 729 CB VAL A 46 -4.578 1.143 -2.459 1.00 0.00 C ATOM 730 CG1 VAL A 46 -3.263 0.729 -3.129 1.00 0.00 C ATOM 731 CG2 VAL A 46 -4.421 2.487 -1.753 1.00 0.00 C ATOM 0 H VAL A 46 -6.733 -0.437 -2.440 1.00 0.00 H new ATOM 0 HA VAL A 46 -6.041 2.210 -3.634 1.00 0.00 H new ATOM 0 HB VAL A 46 -4.785 0.358 -1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -2.459 0.742 -2.393 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.364 -0.276 -3.538 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -3.029 1.426 -3.934 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -3.551 2.454 -1.097 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.287 3.274 -2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -5.313 2.694 -1.162 1.00 0.00 H new ATOM 741 N GLU A 47 -4.712 1.040 -5.511 1.00 0.00 N ATOM 742 CA GLU A 47 -4.330 0.468 -6.788 1.00 0.00 C ATOM 743 C GLU A 47 -2.844 0.150 -6.656 1.00 0.00 C ATOM 744 O GLU A 47 -2.018 1.056 -6.779 1.00 0.00 O ATOM 745 CB GLU A 47 -4.570 1.471 -7.923 1.00 0.00 C ATOM 746 CG GLU A 47 -5.285 0.869 -9.122 1.00 0.00 C ATOM 747 CD GLU A 47 -5.628 1.904 -10.176 1.00 0.00 C ATOM 748 OE1 GLU A 47 -4.708 2.614 -10.633 1.00 0.00 O ATOM 749 OE2 GLU A 47 -6.818 2.003 -10.545 1.00 0.00 O ATOM 0 H GLU A 47 -4.250 1.924 -5.297 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.916 -0.419 -7.028 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.157 2.306 -7.541 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -3.612 1.877 -8.247 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.656 0.098 -9.566 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.200 0.380 -8.787 1.00 0.00 H new ATOM 756 N PHE A 48 -2.487 -1.096 -6.304 1.00 0.00 N ATOM 757 CA PHE A 48 -1.083 -1.395 -6.056 1.00 0.00 C ATOM 758 C PHE A 48 -0.542 -2.689 -6.637 1.00 0.00 C ATOM 759 O PHE A 48 -1.267 -3.533 -7.140 1.00 0.00 O ATOM 760 CB PHE A 48 -0.830 -1.361 -4.536 1.00 0.00 C ATOM 761 CG PHE A 48 -1.253 -2.596 -3.764 1.00 0.00 C ATOM 762 CD1 PHE A 48 -2.104 -3.559 -4.301 1.00 0.00 C ATOM 763 CD2 PHE A 48 -0.762 -2.793 -2.488 1.00 0.00 C ATOM 764 CE1 PHE A 48 -2.453 -4.680 -3.576 1.00 0.00 C ATOM 765 CE2 PHE A 48 -1.105 -3.918 -1.762 1.00 0.00 C ATOM 766 CZ PHE A 48 -1.952 -4.861 -2.306 1.00 0.00 C ATOM 0 H PHE A 48 -3.129 -1.880 -6.190 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.534 -0.621 -6.592 1.00 0.00 H new ATOM 0 HB2 PHE A 48 0.235 -1.199 -4.368 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.353 -0.500 -4.120 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -2.496 -3.427 -5.299 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -0.101 -2.058 -2.052 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -3.119 -5.415 -4.004 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -0.709 -4.059 -0.767 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.222 -5.739 -1.738 1.00 0.00 H new ATOM 776 N GLU A 49 0.776 -2.833 -6.496 1.00 0.00 N ATOM 777 CA GLU A 49 1.479 -4.018 -6.947 1.00 0.00 C ATOM 778 C GLU A 49 2.280 -4.566 -5.775 1.00 0.00 C ATOM 779 O GLU A 49 2.874 -3.801 -5.018 1.00 0.00 O ATOM 780 CB GLU A 49 2.371 -3.700 -8.168 1.00 0.00 C ATOM 781 CG GLU A 49 3.808 -3.306 -7.838 1.00 0.00 C ATOM 782 CD GLU A 49 4.622 -2.973 -9.073 1.00 0.00 C ATOM 783 OE1 GLU A 49 4.021 -2.558 -10.087 1.00 0.00 O ATOM 784 OE2 GLU A 49 5.861 -3.127 -9.027 1.00 0.00 O ATOM 0 H GLU A 49 1.378 -2.130 -6.067 1.00 0.00 H new ATOM 0 HA GLU A 49 0.771 -4.777 -7.280 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.391 -4.573 -8.820 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.910 -2.890 -8.734 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.800 -2.445 -7.170 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.290 -4.122 -7.300 1.00 0.00 H new ATOM 791 N ILE A 50 2.270 -5.873 -5.606 1.00 0.00 N ATOM 792 CA ILE A 50 2.975 -6.486 -4.492 1.00 0.00 C ATOM 793 C ILE A 50 3.856 -7.643 -4.941 1.00 0.00 C ATOM 794 O ILE A 50 3.396 -8.572 -5.605 1.00 0.00 O ATOM 795 CB ILE A 50 1.983 -6.965 -3.409 1.00 0.00 C ATOM 796 CG1 ILE A 50 0.760 -7.661 -4.043 1.00 0.00 C ATOM 797 CG2 ILE A 50 1.553 -5.784 -2.545 1.00 0.00 C ATOM 798 CD1 ILE A 50 -0.259 -6.715 -4.668 1.00 0.00 C ATOM 0 H ILE A 50 1.786 -6.529 -6.219 1.00 0.00 H new ATOM 0 HA ILE A 50 3.623 -5.720 -4.066 1.00 0.00 H new ATOM 0 HB ILE A 50 2.484 -7.699 -2.777 1.00 0.00 H new ATOM 0 HG12 ILE A 50 1.110 -8.354 -4.809 1.00 0.00 H new ATOM 0 HG13 ILE A 50 0.261 -8.257 -3.278 1.00 0.00 H new ATOM 0 HG21 ILE A 50 0.853 -6.127 -1.783 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.428 -5.347 -2.064 1.00 0.00 H new ATOM 0 HG23 ILE A 50 1.070 -5.033 -3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.082 -7.293 -5.088 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.643 -6.038 -3.905 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.219 -6.137 -5.459 1.00 0.00 H new ATOM 810 N GLN A 51 5.133 -7.571 -4.574 1.00 0.00 N ATOM 811 CA GLN A 51 6.095 -8.606 -4.938 1.00 0.00 C ATOM 812 C GLN A 51 6.875 -9.081 -3.718 1.00 0.00 C ATOM 813 O GLN A 51 7.240 -8.281 -2.853 1.00 0.00 O ATOM 814 CB GLN A 51 7.062 -8.081 -6.003 1.00 0.00 C ATOM 815 CG GLN A 51 7.799 -6.818 -5.586 1.00 0.00 C ATOM 816 CD GLN A 51 9.134 -6.664 -6.287 1.00 0.00 C ATOM 817 OE1 GLN A 51 10.180 -6.584 -5.643 1.00 0.00 O ATOM 818 NE2 GLN A 51 9.105 -6.622 -7.614 1.00 0.00 N ATOM 0 H GLN A 51 5.525 -6.806 -4.025 1.00 0.00 H new ATOM 0 HA GLN A 51 5.541 -9.453 -5.343 1.00 0.00 H new ATOM 0 HB2 GLN A 51 7.791 -8.858 -6.234 1.00 0.00 H new ATOM 0 HB3 GLN A 51 6.507 -7.882 -6.920 1.00 0.00 H new ATOM 0 HG2 GLN A 51 7.176 -5.950 -5.803 1.00 0.00 H new ATOM 0 HG3 GLN A 51 7.959 -6.834 -4.508 1.00 0.00 H new ATOM 0 HE21 GLN A 51 8.215 -6.692 -8.107 1.00 0.00 H new ATOM 0 HE22 GLN A 51 9.973 -6.520 -8.140 1.00 0.00 H new ATOM 900 N PRO A 57 5.733 -10.405 0.562 1.00 0.00 N ATOM 901 CA PRO A 57 5.565 -9.371 -0.457 1.00 0.00 C ATOM 902 C PRO A 57 5.063 -8.051 0.112 1.00 0.00 C ATOM 903 O PRO A 57 4.293 -8.036 1.065 1.00 0.00 O ATOM 904 CB PRO A 57 4.511 -9.974 -1.381 1.00 0.00 C ATOM 905 CG PRO A 57 3.665 -10.824 -0.492 1.00 0.00 C ATOM 906 CD PRO A 57 4.545 -11.280 0.649 1.00 0.00 C ATOM 0 HA PRO A 57 6.509 -9.125 -0.942 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.919 -9.198 -1.866 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.971 -10.565 -2.173 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.810 -10.260 -0.119 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.268 -11.679 -1.039 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.040 -11.172 1.609 1.00 0.00 H new ATOM 0 HD3 PRO A 57 4.816 -12.331 0.548 1.00 0.00 H new ATOM 914 N GLN A 58 5.498 -6.948 -0.495 1.00 0.00 N ATOM 915 CA GLN A 58 5.085 -5.616 -0.082 1.00 0.00 C ATOM 916 C GLN A 58 4.635 -4.820 -1.306 1.00 0.00 C ATOM 917 O GLN A 58 5.025 -5.115 -2.440 1.00 0.00 O ATOM 918 CB GLN A 58 6.238 -4.897 0.661 1.00 0.00 C ATOM 919 CG GLN A 58 6.232 -3.355 0.616 1.00 0.00 C ATOM 920 CD GLN A 58 7.114 -2.818 -0.493 1.00 0.00 C ATOM 921 OE1 GLN A 58 7.141 -3.361 -1.597 1.00 0.00 O ATOM 922 NE2 GLN A 58 7.844 -1.747 -0.204 1.00 0.00 N ATOM 0 H GLN A 58 6.144 -6.957 -1.284 1.00 0.00 H new ATOM 0 HA GLN A 58 4.246 -5.695 0.610 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.216 -5.208 1.706 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.182 -5.247 0.244 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.211 -3.000 0.472 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.574 -2.963 1.574 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.791 -1.329 0.725 1.00 0.00 H new ATOM 0 HE22 GLN A 58 8.458 -1.342 -0.911 1.00 0.00 H new ATOM 931 N ALA A 59 3.847 -3.798 -1.044 1.00 0.00 N ATOM 932 CA ALA A 59 3.355 -2.905 -2.059 1.00 0.00 C ATOM 933 C ALA A 59 4.512 -2.099 -2.623 1.00 0.00 C ATOM 934 O ALA A 59 5.261 -1.476 -1.881 1.00 0.00 O ATOM 935 CB ALA A 59 2.362 -1.969 -1.420 1.00 0.00 C ATOM 0 H ALA A 59 3.528 -3.565 -0.103 1.00 0.00 H new ATOM 0 HA ALA A 59 2.883 -3.469 -2.864 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.975 -1.281 -2.172 1.00 0.00 H new ATOM 0 HB2 ALA A 59 1.539 -2.545 -0.997 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.853 -1.403 -0.629 1.00 0.00 H new ATOM 941 N ALA A 60 4.655 -2.120 -3.930 1.00 0.00 N ATOM 942 CA ALA A 60 5.736 -1.395 -4.597 1.00 0.00 C ATOM 943 C ALA A 60 5.215 -0.170 -5.335 1.00 0.00 C ATOM 944 O ALA A 60 5.924 0.820 -5.515 1.00 0.00 O ATOM 945 CB ALA A 60 6.449 -2.317 -5.563 1.00 0.00 C ATOM 0 H ALA A 60 4.038 -2.631 -4.562 1.00 0.00 H new ATOM 0 HA ALA A 60 6.434 -1.052 -3.834 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.254 -1.773 -6.058 1.00 0.00 H new ATOM 0 HB2 ALA A 60 6.865 -3.164 -5.018 1.00 0.00 H new ATOM 0 HB3 ALA A 60 5.742 -2.678 -6.310 1.00 0.00 H new ATOM 951 N HIS A 61 3.966 -0.255 -5.745 1.00 0.00 N ATOM 952 CA HIS A 61 3.290 0.807 -6.451 1.00 0.00 C ATOM 953 C HIS A 61 1.999 1.039 -5.722 1.00 0.00 C ATOM 954 O HIS A 61 1.199 0.133 -5.607 1.00 0.00 O ATOM 955 CB HIS A 61 3.039 0.369 -7.887 1.00 0.00 C ATOM 956 CG HIS A 61 3.960 1.008 -8.881 1.00 0.00 C ATOM 957 ND1 HIS A 61 3.740 2.260 -9.415 1.00 0.00 N ATOM 958 CD2 HIS A 61 5.112 0.562 -9.436 1.00 0.00 C ATOM 959 CE1 HIS A 61 4.715 2.555 -10.257 1.00 0.00 C ATOM 960 NE2 HIS A 61 5.561 1.542 -10.286 1.00 0.00 N ATOM 0 H HIS A 61 3.385 -1.079 -5.593 1.00 0.00 H new ATOM 0 HA HIS A 61 3.878 1.724 -6.484 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.145 -0.714 -7.951 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.009 0.605 -8.155 1.00 0.00 H new ATOM 0 HD2 HIS A 61 5.589 -0.388 -9.245 1.00 0.00 H new ATOM 0 HE1 HIS A 61 4.804 3.469 -10.825 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.410 1.495 -10.849 1.00 0.00 H new ATOM 969 N VAL A 62 1.836 2.213 -5.148 1.00 0.00 N ATOM 970 CA VAL A 62 0.664 2.482 -4.339 1.00 0.00 C ATOM 971 C VAL A 62 -0.087 3.736 -4.753 1.00 0.00 C ATOM 972 O VAL A 62 0.359 4.863 -4.535 1.00 0.00 O ATOM 973 CB VAL A 62 1.074 2.534 -2.849 1.00 0.00 C ATOM 974 CG1 VAL A 62 -0.137 2.758 -1.952 1.00 0.00 C ATOM 975 CG2 VAL A 62 1.764 1.221 -2.494 1.00 0.00 C ATOM 0 H VAL A 62 2.493 2.990 -5.225 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.039 1.665 -4.500 1.00 0.00 H new ATOM 0 HB VAL A 62 1.754 3.371 -2.690 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.183 2.790 -0.910 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -0.614 3.702 -2.214 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.847 1.942 -2.089 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.061 1.238 -1.445 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.077 0.392 -2.663 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.647 1.094 -3.120 1.00 0.00 H new ATOM 985 N LYS A 63 -1.262 3.501 -5.323 1.00 0.00 N ATOM 986 CA LYS A 63 -2.153 4.560 -5.757 1.00 0.00 C ATOM 987 C LYS A 63 -3.405 4.496 -4.888 1.00 0.00 C ATOM 988 O LYS A 63 -3.470 3.656 -3.996 1.00 0.00 O ATOM 989 CB LYS A 63 -2.489 4.390 -7.238 1.00 0.00 C ATOM 990 CG LYS A 63 -1.265 4.098 -8.104 1.00 0.00 C ATOM 991 CD LYS A 63 -1.553 3.016 -9.133 1.00 0.00 C ATOM 992 CE LYS A 63 -0.659 3.156 -10.353 1.00 0.00 C ATOM 993 NZ LYS A 63 0.774 2.920 -10.023 1.00 0.00 N ATOM 0 H LYS A 63 -1.622 2.563 -5.497 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.682 5.537 -5.646 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -3.207 3.578 -7.350 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -2.974 5.296 -7.600 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -0.952 5.010 -8.612 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.436 3.786 -7.469 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.404 2.035 -8.682 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -2.598 3.071 -9.438 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.976 2.448 -11.118 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.775 4.154 -10.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 1.348 3.008 -10.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 1.089 3.622 -9.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 0.887 1.964 -9.629 1.00 0.00 H new ATOM 1007 N VAL A 64 -4.396 5.359 -5.113 1.00 0.00 N ATOM 1008 CA VAL A 64 -5.600 5.328 -4.274 1.00 0.00 C ATOM 1009 C VAL A 64 -6.875 5.081 -5.073 1.00 0.00 C ATOM 1010 O VAL A 64 -7.017 5.535 -6.209 1.00 0.00 O ATOM 1011 CB VAL A 64 -5.740 6.626 -3.417 1.00 0.00 C ATOM 1012 CG1 VAL A 64 -6.611 7.695 -4.088 1.00 0.00 C ATOM 1013 CG2 VAL A 64 -6.286 6.285 -2.036 1.00 0.00 C ATOM 0 H VAL A 64 -4.395 6.069 -5.845 1.00 0.00 H new ATOM 0 HA VAL A 64 -5.470 4.480 -3.602 1.00 0.00 H new ATOM 0 HB VAL A 64 -4.742 7.053 -3.322 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -6.670 8.573 -3.444 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -6.170 7.976 -5.045 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -7.612 7.298 -4.253 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -6.380 7.197 -1.446 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -7.265 5.816 -2.137 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -5.605 5.598 -1.535 1.00 0.00 H new ATOM 1023 N VAL A 65 -7.807 4.374 -4.443 1.00 0.00 N ATOM 1024 CA VAL A 65 -9.083 4.073 -5.045 1.00 0.00 C ATOM 1025 C VAL A 65 -10.148 3.898 -3.941 1.00 0.00 C ATOM 1026 O VAL A 65 -9.853 3.938 -2.739 1.00 0.00 O ATOM 1027 CB VAL A 65 -9.004 2.824 -6.002 1.00 0.00 C ATOM 1028 CG1 VAL A 65 -7.692 2.798 -6.783 1.00 0.00 C ATOM 1029 CG2 VAL A 65 -9.157 1.491 -5.286 1.00 0.00 C ATOM 0 H VAL A 65 -7.691 3.998 -3.502 1.00 0.00 H new ATOM 0 HA VAL A 65 -9.377 4.912 -5.676 1.00 0.00 H new ATOM 0 HB VAL A 65 -9.850 2.944 -6.679 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -7.673 1.923 -7.433 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -7.611 3.701 -7.388 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -6.855 2.751 -6.087 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -9.092 0.679 -6.010 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -8.364 1.382 -4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -10.125 1.455 -4.787 1.00 0.00 H new ATOM 1039 N GLU A 66 -11.378 3.705 -4.351 1.00 0.00 N ATOM 1040 CA GLU A 66 -12.478 3.521 -3.403 1.00 0.00 C ATOM 1041 C GLU A 66 -13.419 2.415 -3.868 1.00 0.00 C ATOM 1042 O GLU A 66 -13.491 1.373 -3.183 1.00 0.00 O ATOM 1043 CB GLU A 66 -13.257 4.823 -3.219 1.00 0.00 C ATOM 1044 CG GLU A 66 -13.490 5.573 -4.514 1.00 0.00 C ATOM 1045 CD GLU A 66 -14.151 6.921 -4.303 1.00 0.00 C ATOM 1046 OE1 GLU A 66 -15.179 6.972 -3.595 1.00 0.00 O ATOM 1047 OE2 GLU A 66 -13.642 7.923 -4.844 1.00 0.00 O ATOM 1048 OXT GLU A 66 -14.077 2.600 -4.914 1.00 0.00 O ATOM 0 H GLU A 66 -11.654 3.669 -5.332 1.00 0.00 H new ATOM 0 HA GLU A 66 -12.046 3.231 -2.445 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -14.220 4.600 -2.759 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -12.715 5.467 -2.527 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -12.536 5.717 -5.022 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -14.113 4.967 -5.172 1.00 0.00 H new