USER MOD reduce.3.24.130724 H: found=0, std=0, add=360, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 359 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 33 HIS : no HE2:sc= -0.0578 K(o=-0.058,f=-0.56) USER MOD Set 1.2: A 44 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 9 THR OG1 : rot 54:sc= 1.35 USER MOD Set 2.2: A 26 LYS NZ :NH3+ -149:sc= 1.16 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 170:sc= 0 (180deg=-0.107) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.146 USER MOD Single : A 4 LYS NZ :NH3+ -159:sc= 0.827 (180deg=-0.134!) USER MOD Single : A 12 SER OG : rot 12:sc= 0.584 USER MOD Single : A 16 ASN : amide:sc= -1.23 K(o=-1.2,f=-2) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0.102! (180deg=0.102!) USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00676) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 141:sc= -1.26 (180deg=-1.55) USER MOD Single : A 30 SER OG : rot 180:sc= -2.09! USER MOD Single : A 35 SER OG : rot 180:sc= -0.106 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -108:sc= 0.0461 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -10.671 11.082 -8.266 1.00 0.00 N ATOM 2 CA ALA A 1 -9.292 11.304 -8.752 1.00 0.00 C ATOM 3 C ALA A 1 -8.284 10.617 -7.834 1.00 0.00 C ATOM 4 O ALA A 1 -7.226 11.167 -7.527 1.00 0.00 O ATOM 5 CB ALA A 1 -9.001 12.795 -8.848 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.328 11.689 -8.796 1.00 0.00 H new ATOM 0 H2 ALA A 1 -10.932 10.085 -8.406 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.724 11.315 -7.254 1.00 0.00 H new ATOM 0 HA ALA A 1 -9.199 10.869 -9.747 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -7.983 12.945 -9.207 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.702 13.259 -9.542 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -9.109 13.251 -7.864 1.00 0.00 H new ATOM 13 N THR A 2 -8.622 9.412 -7.391 1.00 0.00 N ATOM 14 CA THR A 2 -7.756 8.643 -6.511 1.00 0.00 C ATOM 15 C THR A 2 -8.015 7.156 -6.718 1.00 0.00 C ATOM 16 O THR A 2 -9.157 6.707 -6.626 1.00 0.00 O ATOM 17 CB THR A 2 -7.998 9.006 -5.031 1.00 0.00 C ATOM 18 OG1 THR A 2 -8.025 10.432 -4.877 1.00 0.00 O ATOM 19 CG2 THR A 2 -6.911 8.419 -4.141 1.00 0.00 C ATOM 0 H THR A 2 -9.497 8.945 -7.630 1.00 0.00 H new ATOM 0 HA THR A 2 -6.721 8.881 -6.756 1.00 0.00 H new ATOM 0 HB THR A 2 -8.958 8.586 -4.730 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.180 10.656 -3.936 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.105 8.690 -3.103 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.908 7.333 -4.239 1.00 0.00 H new ATOM 0 HG23 THR A 2 -5.941 8.813 -4.443 1.00 0.00 H new ATOM 27 N CYS A 3 -6.971 6.404 -7.017 1.00 0.00 N ATOM 28 CA CYS A 3 -7.114 4.977 -7.257 1.00 0.00 C ATOM 29 C CYS A 3 -6.352 4.152 -6.229 1.00 0.00 C ATOM 30 O CYS A 3 -5.187 4.423 -5.935 1.00 0.00 O ATOM 31 CB CYS A 3 -6.650 4.631 -8.673 1.00 0.00 C ATOM 32 SG CYS A 3 -7.868 5.045 -9.960 1.00 0.00 S ATOM 0 H CYS A 3 -6.017 6.755 -7.100 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.170 4.727 -7.157 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.720 5.160 -8.881 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.429 3.565 -8.724 1.00 0.00 H new ATOM 37 N LYS A 4 -7.026 3.140 -5.694 1.00 0.00 N ATOM 38 CA LYS A 4 -6.440 2.250 -4.703 1.00 0.00 C ATOM 39 C LYS A 4 -6.295 0.855 -5.292 1.00 0.00 C ATOM 40 O LYS A 4 -7.257 0.282 -5.801 1.00 0.00 O ATOM 41 CB LYS A 4 -7.330 2.203 -3.445 1.00 0.00 C ATOM 42 CG LYS A 4 -6.694 1.541 -2.217 1.00 0.00 C ATOM 43 CD LYS A 4 -6.529 0.030 -2.370 1.00 0.00 C ATOM 44 CE LYS A 4 -7.862 -0.676 -2.577 1.00 0.00 C ATOM 45 NZ LYS A 4 -7.683 -2.109 -2.943 1.00 0.00 N ATOM 0 H LYS A 4 -7.991 2.915 -5.935 1.00 0.00 H new ATOM 0 HA LYS A 4 -5.455 2.624 -4.422 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -7.613 3.222 -3.182 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.249 1.670 -3.690 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.718 1.991 -2.034 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.309 1.747 -1.341 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.874 -0.178 -3.216 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.041 -0.372 -1.482 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.455 -0.606 -1.665 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.423 -0.169 -3.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.543 -2.458 -3.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.874 -2.204 -3.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.507 -2.667 -2.084 1.00 0.00 H new ATOM 59 N ALA A 5 -5.100 0.313 -5.186 1.00 0.00 N ATOM 60 CA ALA A 5 -4.805 -1.021 -5.670 1.00 0.00 C ATOM 61 C ALA A 5 -3.575 -1.541 -4.955 1.00 0.00 C ATOM 62 O ALA A 5 -2.542 -0.878 -4.943 1.00 0.00 O ATOM 63 CB ALA A 5 -4.585 -1.012 -7.177 1.00 0.00 C ATOM 0 H ALA A 5 -4.303 0.786 -4.761 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.651 -1.676 -5.464 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -4.365 -2.023 -7.519 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -5.485 -0.649 -7.674 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.748 -0.357 -7.419 1.00 0.00 H new ATOM 69 N GLU A 6 -3.691 -2.710 -4.347 1.00 0.00 N ATOM 70 CA GLU A 6 -2.584 -3.300 -3.627 1.00 0.00 C ATOM 71 C GLU A 6 -1.455 -3.590 -4.596 1.00 0.00 C ATOM 72 O GLU A 6 -1.701 -3.944 -5.752 1.00 0.00 O ATOM 73 CB GLU A 6 -3.005 -4.582 -2.889 1.00 0.00 C ATOM 74 CG GLU A 6 -4.040 -4.364 -1.785 1.00 0.00 C ATOM 75 CD GLU A 6 -5.459 -4.083 -2.273 1.00 0.00 C ATOM 76 OE1 GLU A 6 -5.703 -4.068 -3.495 1.00 0.00 O ATOM 77 OE2 GLU A 6 -6.350 -3.866 -1.420 1.00 0.00 O ATOM 0 H GLU A 6 -4.545 -3.268 -4.340 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.246 -2.591 -2.872 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.409 -5.288 -3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.119 -5.044 -2.454 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.060 -5.248 -1.148 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.715 -3.530 -1.163 1.00 0.00 H new ATOM 84 N CYS A 7 -0.229 -3.405 -4.133 1.00 0.00 N ATOM 85 CA CYS A 7 0.944 -3.624 -4.976 1.00 0.00 C ATOM 86 C CYS A 7 0.886 -5.005 -5.627 1.00 0.00 C ATOM 87 O CYS A 7 0.680 -6.009 -4.946 1.00 0.00 O ATOM 88 CB CYS A 7 2.236 -3.478 -4.165 1.00 0.00 C ATOM 89 SG CYS A 7 3.753 -3.490 -5.183 1.00 0.00 S ATOM 0 H CYS A 7 -0.017 -3.105 -3.182 1.00 0.00 H new ATOM 0 HA CYS A 7 0.941 -2.866 -5.759 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.196 -2.546 -3.601 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.291 -4.289 -3.438 1.00 0.00 H new ATOM 94 N PRO A 8 1.046 -5.062 -6.965 1.00 0.00 N ATOM 95 CA PRO A 8 0.992 -6.318 -7.725 1.00 0.00 C ATOM 96 C PRO A 8 1.929 -7.378 -7.162 1.00 0.00 C ATOM 97 O PRO A 8 1.565 -8.544 -7.040 1.00 0.00 O ATOM 98 CB PRO A 8 1.434 -5.902 -9.129 1.00 0.00 C ATOM 99 CG PRO A 8 1.082 -4.459 -9.224 1.00 0.00 C ATOM 100 CD PRO A 8 1.265 -3.897 -7.841 1.00 0.00 C ATOM 0 HA PRO A 8 0.001 -6.771 -7.693 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.503 -6.059 -9.270 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.922 -6.486 -9.894 1.00 0.00 H new ATOM 0 HG2 PRO A 8 1.723 -3.947 -9.941 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.055 -4.329 -9.565 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.261 -3.476 -7.707 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.552 -3.099 -7.634 1.00 0.00 H new ATOM 108 N THR A 9 3.132 -6.961 -6.803 1.00 0.00 N ATOM 109 CA THR A 9 4.109 -7.870 -6.233 1.00 0.00 C ATOM 110 C THR A 9 4.004 -7.867 -4.713 1.00 0.00 C ATOM 111 O THR A 9 5.004 -7.702 -4.012 1.00 0.00 O ATOM 112 CB THR A 9 5.542 -7.489 -6.654 1.00 0.00 C ATOM 113 OG1 THR A 9 5.801 -6.114 -6.333 1.00 0.00 O ATOM 114 CG2 THR A 9 5.748 -7.713 -8.145 1.00 0.00 C ATOM 0 H THR A 9 3.454 -5.998 -6.897 1.00 0.00 H new ATOM 0 HA THR A 9 3.895 -8.869 -6.612 1.00 0.00 H new ATOM 0 HB THR A 9 6.237 -8.127 -6.107 1.00 0.00 H new ATOM 0 HG1 THR A 9 5.610 -5.958 -5.385 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.767 -7.437 -8.417 1.00 0.00 H new ATOM 0 HG22 THR A 9 5.581 -8.764 -8.381 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.044 -7.099 -8.706 1.00 0.00 H new ATOM 122 N TRP A 10 2.788 -8.028 -4.211 1.00 0.00 N ATOM 123 CA TRP A 10 2.551 -8.028 -2.781 1.00 0.00 C ATOM 124 C TRP A 10 1.296 -8.824 -2.449 1.00 0.00 C ATOM 125 O TRP A 10 0.269 -8.696 -3.113 1.00 0.00 O ATOM 126 CB TRP A 10 2.403 -6.596 -2.262 1.00 0.00 C ATOM 127 CG TRP A 10 2.597 -6.486 -0.784 1.00 0.00 C ATOM 128 CD1 TRP A 10 1.733 -6.893 0.188 1.00 0.00 C ATOM 129 CD2 TRP A 10 3.725 -5.917 -0.114 1.00 0.00 C ATOM 130 NE1 TRP A 10 2.267 -6.633 1.430 1.00 0.00 N ATOM 131 CE2 TRP A 10 3.491 -6.028 1.269 1.00 0.00 C ATOM 132 CE3 TRP A 10 4.915 -5.331 -0.552 1.00 0.00 C ATOM 133 CZ2 TRP A 10 4.409 -5.570 2.216 1.00 0.00 C ATOM 134 CZ3 TRP A 10 5.819 -4.878 0.386 1.00 0.00 C ATOM 135 CH2 TRP A 10 5.562 -5.000 1.755 1.00 0.00 C ATOM 0 H TRP A 10 1.950 -8.160 -4.778 1.00 0.00 H new ATOM 0 HA TRP A 10 3.408 -8.495 -2.295 1.00 0.00 H new ATOM 0 HB2 TRP A 10 3.127 -5.956 -2.766 1.00 0.00 H new ATOM 0 HB3 TRP A 10 1.413 -6.222 -2.521 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.772 -7.352 0.010 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.827 -6.853 2.323 1.00 0.00 H new ATOM 0 HE3 TRP A 10 5.124 -5.234 -1.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.215 -5.663 3.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 6.741 -4.421 0.058 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.291 -4.636 2.464 1.00 0.00 H new ATOM 146 N ASP A 11 1.397 -9.642 -1.416 1.00 0.00 N ATOM 147 CA ASP A 11 0.288 -10.477 -0.973 1.00 0.00 C ATOM 148 C ASP A 11 0.371 -10.720 0.528 1.00 0.00 C ATOM 149 O ASP A 11 -0.641 -10.928 1.199 1.00 0.00 O ATOM 150 CB ASP A 11 0.300 -11.821 -1.719 1.00 0.00 C ATOM 151 CG ASP A 11 1.633 -12.555 -1.611 1.00 0.00 C ATOM 152 OD1 ASP A 11 2.038 -12.915 -0.481 1.00 0.00 O ATOM 153 OD2 ASP A 11 2.280 -12.762 -2.656 1.00 0.00 O ATOM 0 H ASP A 11 2.246 -9.748 -0.861 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.643 -9.956 -1.195 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.491 -12.457 -1.322 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.072 -11.648 -2.771 1.00 0.00 H new ATOM 158 N SER A 12 1.594 -10.724 1.031 1.00 0.00 N ATOM 159 CA SER A 12 1.866 -10.984 2.432 1.00 0.00 C ATOM 160 C SER A 12 1.448 -9.831 3.348 1.00 0.00 C ATOM 161 O SER A 12 1.034 -8.758 2.895 1.00 0.00 O ATOM 162 CB SER A 12 3.352 -11.284 2.601 1.00 0.00 C ATOM 163 OG SER A 12 3.764 -12.319 1.721 1.00 0.00 O ATOM 0 H SER A 12 2.430 -10.546 0.474 1.00 0.00 H new ATOM 0 HA SER A 12 1.266 -11.843 2.732 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.933 -10.383 2.406 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.553 -11.576 3.632 1.00 0.00 H new ATOM 0 HG SER A 12 3.060 -12.486 1.060 1.00 0.00 H new ATOM 169 N VAL A 13 1.570 -10.077 4.645 1.00 0.00 N ATOM 170 CA VAL A 13 1.218 -9.105 5.668 1.00 0.00 C ATOM 171 C VAL A 13 2.312 -8.047 5.815 1.00 0.00 C ATOM 172 O VAL A 13 3.492 -8.370 5.939 1.00 0.00 O ATOM 173 CB VAL A 13 0.998 -9.817 7.024 1.00 0.00 C ATOM 174 CG1 VAL A 13 0.785 -8.820 8.151 1.00 0.00 C ATOM 175 CG2 VAL A 13 -0.177 -10.779 6.933 1.00 0.00 C ATOM 0 H VAL A 13 1.918 -10.961 5.018 1.00 0.00 H new ATOM 0 HA VAL A 13 0.295 -8.611 5.363 1.00 0.00 H new ATOM 0 HB VAL A 13 1.901 -10.384 7.252 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.634 -9.357 9.088 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.661 -8.177 8.238 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.093 -8.210 7.936 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.319 -11.272 7.895 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.080 -10.227 6.671 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.025 -11.528 6.167 1.00 0.00 H new ATOM 185 N CYS A 14 1.905 -6.787 5.793 1.00 0.00 N ATOM 186 CA CYS A 14 2.830 -5.672 5.922 1.00 0.00 C ATOM 187 C CYS A 14 3.122 -5.351 7.384 1.00 0.00 C ATOM 188 O CYS A 14 2.213 -5.281 8.213 1.00 0.00 O ATOM 189 CB CYS A 14 2.264 -4.428 5.238 1.00 0.00 C ATOM 190 SG CYS A 14 2.930 -2.867 5.902 1.00 0.00 S ATOM 0 H CYS A 14 0.929 -6.510 5.686 1.00 0.00 H new ATOM 0 HA CYS A 14 3.762 -5.967 5.439 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.479 -4.481 4.171 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.179 -4.426 5.345 1.00 0.00 H new ATOM 195 N ILE A 15 4.390 -5.130 7.688 1.00 0.00 N ATOM 196 CA ILE A 15 4.798 -4.790 9.040 1.00 0.00 C ATOM 197 C ILE A 15 5.010 -3.279 9.160 1.00 0.00 C ATOM 198 O ILE A 15 4.476 -2.634 10.062 1.00 0.00 O ATOM 199 CB ILE A 15 6.100 -5.524 9.461 1.00 0.00 C ATOM 200 CG1 ILE A 15 5.917 -7.048 9.429 1.00 0.00 C ATOM 201 CG2 ILE A 15 6.540 -5.082 10.851 1.00 0.00 C ATOM 202 CD1 ILE A 15 6.085 -7.663 8.054 1.00 0.00 C ATOM 0 H ILE A 15 5.155 -5.180 7.016 1.00 0.00 H new ATOM 0 HA ILE A 15 3.999 -5.112 9.707 1.00 0.00 H new ATOM 0 HB ILE A 15 6.875 -5.258 8.742 1.00 0.00 H new ATOM 0 HG12 ILE A 15 6.636 -7.504 10.109 1.00 0.00 H new ATOM 0 HG13 ILE A 15 4.923 -7.292 9.805 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.454 -5.608 11.128 1.00 0.00 H new ATOM 0 HG22 ILE A 15 6.725 -4.008 10.850 1.00 0.00 H new ATOM 0 HG23 ILE A 15 5.756 -5.314 11.572 1.00 0.00 H new ATOM 0 HD11 ILE A 15 5.940 -8.741 8.118 1.00 0.00 H new ATOM 0 HD12 ILE A 15 5.348 -7.238 7.373 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.088 -7.453 7.681 1.00 0.00 H new ATOM 214 N ASN A 16 5.793 -2.727 8.239 1.00 0.00 N ATOM 215 CA ASN A 16 6.095 -1.298 8.234 1.00 0.00 C ATOM 216 C ASN A 16 5.680 -0.651 6.909 1.00 0.00 C ATOM 217 O ASN A 16 5.646 -1.311 5.871 1.00 0.00 O ATOM 218 CB ASN A 16 7.593 -1.098 8.512 1.00 0.00 C ATOM 219 CG ASN A 16 8.051 0.347 8.417 1.00 0.00 C ATOM 220 OD1 ASN A 16 7.348 1.273 8.819 1.00 0.00 O ATOM 221 ND2 ASN A 16 9.256 0.546 7.906 1.00 0.00 N ATOM 0 H ASN A 16 6.233 -3.250 7.482 1.00 0.00 H new ATOM 0 HA ASN A 16 5.521 -0.806 9.020 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.821 -1.476 9.509 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.167 -1.697 7.805 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.630 1.492 7.836 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.810 -0.247 7.583 1.00 0.00 H new ATOM 228 N LYS A 17 5.342 0.635 6.968 1.00 0.00 N ATOM 229 CA LYS A 17 4.897 1.398 5.799 1.00 0.00 C ATOM 230 C LYS A 17 5.979 1.515 4.716 1.00 0.00 C ATOM 231 O LYS A 17 5.658 1.549 3.530 1.00 0.00 O ATOM 232 CB LYS A 17 4.438 2.797 6.238 1.00 0.00 C ATOM 233 CG LYS A 17 4.030 3.717 5.091 1.00 0.00 C ATOM 234 CD LYS A 17 3.585 5.082 5.601 1.00 0.00 C ATOM 235 CE LYS A 17 3.488 6.112 4.479 1.00 0.00 C ATOM 236 NZ LYS A 17 2.440 5.775 3.478 1.00 0.00 N ATOM 0 H LYS A 17 5.368 1.181 7.829 1.00 0.00 H new ATOM 0 HA LYS A 17 4.065 0.851 5.355 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.595 2.692 6.920 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.244 3.271 6.798 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.869 3.839 4.405 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.220 3.257 4.525 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.615 4.987 6.090 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.289 5.434 6.355 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.273 7.091 4.908 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.453 6.188 3.977 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.417 6.507 2.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.656 4.854 3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.513 5.729 3.948 1.00 0.00 H new ATOM 250 N LYS A 18 7.251 1.595 5.122 1.00 0.00 N ATOM 251 CA LYS A 18 8.359 1.731 4.160 1.00 0.00 C ATOM 252 C LYS A 18 8.295 0.679 3.037 1.00 0.00 C ATOM 253 O LYS A 18 8.234 1.053 1.866 1.00 0.00 O ATOM 254 CB LYS A 18 9.719 1.687 4.868 1.00 0.00 C ATOM 255 CG LYS A 18 10.083 2.977 5.591 1.00 0.00 C ATOM 256 CD LYS A 18 10.249 4.135 4.616 1.00 0.00 C ATOM 257 CE LYS A 18 10.849 5.363 5.289 1.00 0.00 C ATOM 258 NZ LYS A 18 9.973 5.905 6.365 1.00 0.00 N ATOM 0 H LYS A 18 7.541 1.569 6.100 1.00 0.00 H new ATOM 0 HA LYS A 18 8.246 2.709 3.692 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.716 0.868 5.587 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.493 1.464 4.133 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.307 3.220 6.317 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.008 2.834 6.149 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.889 3.825 3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.279 4.392 4.189 1.00 0.00 H new ATOM 0 HE2 LYS A 18 11.820 5.105 5.711 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.022 6.136 4.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.399 6.768 6.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.037 6.130 5.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.870 5.196 7.119 1.00 0.00 H new ATOM 272 N PRO A 19 8.298 -0.640 3.358 1.00 0.00 N ATOM 273 CA PRO A 19 8.222 -1.702 2.338 1.00 0.00 C ATOM 274 C PRO A 19 7.062 -1.487 1.369 1.00 0.00 C ATOM 275 O PRO A 19 7.199 -1.667 0.155 1.00 0.00 O ATOM 276 CB PRO A 19 7.972 -2.963 3.170 1.00 0.00 C ATOM 277 CG PRO A 19 8.617 -2.672 4.475 1.00 0.00 C ATOM 278 CD PRO A 19 8.377 -1.210 4.720 1.00 0.00 C ATOM 0 HA PRO A 19 9.119 -1.741 1.720 1.00 0.00 H new ATOM 0 HB2 PRO A 19 6.906 -3.158 3.287 1.00 0.00 H new ATOM 0 HB3 PRO A 19 8.407 -3.844 2.698 1.00 0.00 H new ATOM 0 HG2 PRO A 19 8.186 -3.280 5.271 1.00 0.00 H new ATOM 0 HG3 PRO A 19 9.683 -2.896 4.445 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.456 -1.043 5.279 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.186 -0.762 5.296 1.00 0.00 H new ATOM 286 N CYS A 20 5.923 -1.096 1.926 1.00 0.00 N ATOM 287 CA CYS A 20 4.725 -0.847 1.142 1.00 0.00 C ATOM 288 C CYS A 20 4.948 0.302 0.162 1.00 0.00 C ATOM 289 O CYS A 20 4.714 0.159 -1.038 1.00 0.00 O ATOM 290 CB CYS A 20 3.553 -0.528 2.074 1.00 0.00 C ATOM 291 SG CYS A 20 1.954 -0.318 1.232 1.00 0.00 S ATOM 0 H CYS A 20 5.806 -0.944 2.928 1.00 0.00 H new ATOM 0 HA CYS A 20 4.492 -1.743 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.460 -1.329 2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.782 0.384 2.625 1.00 0.00 H new ATOM 296 N VAL A 21 5.420 1.434 0.678 1.00 0.00 N ATOM 297 CA VAL A 21 5.685 2.605 -0.151 1.00 0.00 C ATOM 298 C VAL A 21 6.653 2.264 -1.277 1.00 0.00 C ATOM 299 O VAL A 21 6.463 2.694 -2.411 1.00 0.00 O ATOM 300 CB VAL A 21 6.252 3.777 0.681 1.00 0.00 C ATOM 301 CG1 VAL A 21 6.572 4.974 -0.204 1.00 0.00 C ATOM 302 CG2 VAL A 21 5.275 4.177 1.772 1.00 0.00 C ATOM 0 H VAL A 21 5.627 1.564 1.668 1.00 0.00 H new ATOM 0 HA VAL A 21 4.732 2.916 -0.578 1.00 0.00 H new ATOM 0 HB VAL A 21 7.179 3.440 1.145 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.969 5.783 0.408 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.312 4.687 -0.951 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.664 5.310 -0.704 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.691 5.004 2.348 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.333 4.487 1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.099 3.328 2.432 1.00 0.00 H new ATOM 312 N ALA A 22 7.679 1.481 -0.963 1.00 0.00 N ATOM 313 CA ALA A 22 8.663 1.075 -1.960 1.00 0.00 C ATOM 314 C ALA A 22 7.993 0.289 -3.085 1.00 0.00 C ATOM 315 O ALA A 22 8.247 0.532 -4.270 1.00 0.00 O ATOM 316 CB ALA A 22 9.763 0.247 -1.312 1.00 0.00 C ATOM 0 H ALA A 22 7.851 1.115 -0.027 1.00 0.00 H new ATOM 0 HA ALA A 22 9.112 1.971 -2.388 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.490 -0.049 -2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 22 10.260 0.840 -0.544 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.329 -0.644 -0.859 1.00 0.00 H new ATOM 322 N CYS A 23 7.121 -0.639 -2.704 1.00 0.00 N ATOM 323 CA CYS A 23 6.392 -1.454 -3.667 1.00 0.00 C ATOM 324 C CYS A 23 5.487 -0.564 -4.518 1.00 0.00 C ATOM 325 O CYS A 23 5.421 -0.694 -5.744 1.00 0.00 O ATOM 326 CB CYS A 23 5.558 -2.510 -2.930 1.00 0.00 C ATOM 327 SG CYS A 23 5.223 -4.026 -3.891 1.00 0.00 S ATOM 0 H CYS A 23 6.902 -0.845 -1.729 1.00 0.00 H new ATOM 0 HA CYS A 23 7.102 -1.961 -4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.076 -2.786 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.607 -2.064 -2.638 1.00 0.00 H new ATOM 332 N CYS A 24 4.799 0.344 -3.852 1.00 0.00 N ATOM 333 CA CYS A 24 3.894 1.268 -4.513 1.00 0.00 C ATOM 334 C CYS A 24 4.641 2.227 -5.440 1.00 0.00 C ATOM 335 O CYS A 24 4.166 2.539 -6.528 1.00 0.00 O ATOM 336 CB CYS A 24 3.108 2.045 -3.462 1.00 0.00 C ATOM 337 SG CYS A 24 2.093 0.986 -2.384 1.00 0.00 S ATOM 0 H CYS A 24 4.851 0.463 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 24 3.207 0.691 -5.132 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.804 2.615 -2.847 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.462 2.766 -3.963 1.00 0.00 H new ATOM 342 N LYS A 25 5.805 2.699 -5.008 1.00 0.00 N ATOM 343 CA LYS A 25 6.592 3.627 -5.813 1.00 0.00 C ATOM 344 C LYS A 25 7.079 2.976 -7.099 1.00 0.00 C ATOM 345 O LYS A 25 6.991 3.579 -8.167 1.00 0.00 O ATOM 346 CB LYS A 25 7.767 4.191 -5.011 1.00 0.00 C ATOM 347 CG LYS A 25 7.337 5.215 -3.972 1.00 0.00 C ATOM 348 CD LYS A 25 6.635 6.396 -4.624 1.00 0.00 C ATOM 349 CE LYS A 25 5.800 7.180 -3.624 1.00 0.00 C ATOM 350 NZ LYS A 25 6.623 7.793 -2.548 1.00 0.00 N ATOM 0 H LYS A 25 6.223 2.456 -4.110 1.00 0.00 H new ATOM 0 HA LYS A 25 5.939 4.455 -6.088 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.287 3.372 -4.513 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.479 4.652 -5.695 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.670 4.746 -3.249 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.209 5.566 -3.420 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.376 7.056 -5.075 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.995 6.038 -5.430 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.252 7.963 -4.148 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.059 6.518 -3.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.006 8.315 -1.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.126 7.046 -2.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.314 8.447 -2.969 1.00 0.00 H new ATOM 364 N LYS A 26 7.574 1.744 -7.007 1.00 0.00 N ATOM 365 CA LYS A 26 8.047 1.042 -8.197 1.00 0.00 C ATOM 366 C LYS A 26 6.875 0.746 -9.136 1.00 0.00 C ATOM 367 O LYS A 26 7.037 0.717 -10.354 1.00 0.00 O ATOM 368 CB LYS A 26 8.785 -0.254 -7.833 1.00 0.00 C ATOM 369 CG LYS A 26 7.910 -1.283 -7.146 1.00 0.00 C ATOM 370 CD LYS A 26 8.619 -2.612 -6.964 1.00 0.00 C ATOM 371 CE LYS A 26 7.706 -3.614 -6.280 1.00 0.00 C ATOM 372 NZ LYS A 26 8.306 -4.971 -6.207 1.00 0.00 N ATOM 0 H LYS A 26 7.657 1.219 -6.137 1.00 0.00 H new ATOM 0 HA LYS A 26 8.757 1.692 -8.709 1.00 0.00 H new ATOM 0 HB2 LYS A 26 9.201 -0.692 -8.741 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.625 -0.012 -7.182 1.00 0.00 H new ATOM 0 HG2 LYS A 26 7.601 -0.902 -6.173 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.003 -1.435 -7.731 1.00 0.00 H new ATOM 0 HD2 LYS A 26 8.932 -2.999 -7.934 1.00 0.00 H new ATOM 0 HD3 LYS A 26 9.522 -2.470 -6.371 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.479 -3.266 -5.272 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.760 -3.667 -6.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.552 -5.686 -6.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 8.952 -5.108 -7.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 8.834 -5.070 -5.317 1.00 0.00 H new ATOM 386 N ALA A 27 5.691 0.535 -8.558 1.00 0.00 N ATOM 387 CA ALA A 27 4.493 0.254 -9.345 1.00 0.00 C ATOM 388 C ALA A 27 3.823 1.550 -9.819 1.00 0.00 C ATOM 389 O ALA A 27 2.745 1.523 -10.424 1.00 0.00 O ATOM 390 CB ALA A 27 3.520 -0.589 -8.535 1.00 0.00 C ATOM 0 H ALA A 27 5.538 0.554 -7.550 1.00 0.00 H new ATOM 0 HA ALA A 27 4.791 -0.307 -10.231 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.631 -0.792 -9.132 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.996 -1.530 -8.260 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.235 -0.049 -7.632 1.00 0.00 H new ATOM 396 N LYS A 28 4.476 2.676 -9.533 1.00 0.00 N ATOM 397 CA LYS A 28 3.996 4.002 -9.904 1.00 0.00 C ATOM 398 C LYS A 28 2.716 4.360 -9.155 1.00 0.00 C ATOM 399 O LYS A 28 1.632 4.438 -9.737 1.00 0.00 O ATOM 400 CB LYS A 28 3.799 4.139 -11.427 1.00 0.00 C ATOM 401 CG LYS A 28 3.925 5.577 -11.945 1.00 0.00 C ATOM 402 CD LYS A 28 2.766 6.461 -11.496 1.00 0.00 C ATOM 403 CE LYS A 28 3.014 7.932 -11.791 1.00 0.00 C ATOM 404 NZ LYS A 28 1.894 8.787 -11.308 1.00 0.00 N ATOM 0 H LYS A 28 5.364 2.691 -9.031 1.00 0.00 H new ATOM 0 HA LYS A 28 4.769 4.712 -9.610 1.00 0.00 H new ATOM 0 HB2 LYS A 28 4.534 3.515 -11.936 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.815 3.753 -11.692 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.863 6.006 -11.593 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.969 5.565 -13.034 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.853 6.141 -11.998 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.605 6.329 -10.426 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.943 8.247 -11.316 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.142 8.071 -12.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 2.277 9.667 -10.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.263 9.014 -12.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.359 8.278 -10.576 1.00 0.00 H new ATOM 418 N PHE A 29 2.865 4.600 -7.865 1.00 0.00 N ATOM 419 CA PHE A 29 1.754 4.999 -7.008 1.00 0.00 C ATOM 420 C PHE A 29 2.203 6.167 -6.137 1.00 0.00 C ATOM 421 O PHE A 29 3.376 6.251 -5.766 1.00 0.00 O ATOM 422 CB PHE A 29 1.244 3.849 -6.133 1.00 0.00 C ATOM 423 CG PHE A 29 0.436 2.815 -6.873 1.00 0.00 C ATOM 424 CD1 PHE A 29 1.055 1.815 -7.603 1.00 0.00 C ATOM 425 CD2 PHE A 29 -0.950 2.833 -6.816 1.00 0.00 C ATOM 426 CE1 PHE A 29 0.310 0.858 -8.266 1.00 0.00 C ATOM 427 CE2 PHE A 29 -1.699 1.877 -7.474 1.00 0.00 C ATOM 428 CZ PHE A 29 -1.068 0.889 -8.201 1.00 0.00 C ATOM 0 H PHE A 29 3.758 4.525 -7.378 1.00 0.00 H new ATOM 0 HA PHE A 29 0.922 5.296 -7.646 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.098 3.359 -5.665 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.634 4.263 -5.330 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.133 1.782 -7.655 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -1.450 3.605 -6.250 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.806 0.086 -8.835 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.777 1.903 -7.419 1.00 0.00 H new ATOM 0 HZ PHE A 29 -1.651 0.141 -8.718 1.00 0.00 H new ATOM 438 N SER A 30 1.282 7.074 -5.842 1.00 0.00 N ATOM 439 CA SER A 30 1.580 8.259 -5.043 1.00 0.00 C ATOM 440 C SER A 30 2.100 7.892 -3.654 1.00 0.00 C ATOM 441 O SER A 30 3.100 8.444 -3.190 1.00 0.00 O ATOM 442 CB SER A 30 0.330 9.129 -4.924 1.00 0.00 C ATOM 443 OG SER A 30 -0.277 9.319 -6.192 1.00 0.00 O ATOM 0 H SER A 30 0.311 7.012 -6.147 1.00 0.00 H new ATOM 0 HA SER A 30 2.368 8.816 -5.551 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.380 8.661 -4.243 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.594 10.095 -4.494 1.00 0.00 H new ATOM 0 HG SER A 30 -1.076 9.877 -6.092 1.00 0.00 H new ATOM 449 N ASP A 31 1.427 6.957 -3.000 1.00 0.00 N ATOM 450 CA ASP A 31 1.827 6.519 -1.667 1.00 0.00 C ATOM 451 C ASP A 31 1.243 5.153 -1.348 1.00 0.00 C ATOM 452 O ASP A 31 0.157 4.802 -1.819 1.00 0.00 O ATOM 453 CB ASP A 31 1.392 7.528 -0.598 1.00 0.00 C ATOM 454 CG ASP A 31 1.761 7.071 0.802 1.00 0.00 C ATOM 455 OD1 ASP A 31 2.959 6.801 1.052 1.00 0.00 O ATOM 456 OD2 ASP A 31 0.860 6.957 1.657 1.00 0.00 O ATOM 0 H ASP A 31 0.601 6.486 -3.369 1.00 0.00 H new ATOM 0 HA ASP A 31 2.915 6.450 -1.660 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.859 8.492 -0.799 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.314 7.677 -0.658 1.00 0.00 H new ATOM 461 N GLY A 32 1.971 4.392 -0.546 1.00 0.00 N ATOM 462 CA GLY A 32 1.526 3.076 -0.158 1.00 0.00 C ATOM 463 C GLY A 32 1.100 3.029 1.289 1.00 0.00 C ATOM 464 O GLY A 32 1.799 3.538 2.169 1.00 0.00 O ATOM 0 H GLY A 32 2.871 4.669 -0.155 1.00 0.00 H new ATOM 0 HA2 GLY A 32 0.692 2.773 -0.792 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.329 2.358 -0.323 1.00 0.00 H new ATOM 468 N HIS A 33 -0.037 2.413 1.545 1.00 0.00 N ATOM 469 CA HIS A 33 -0.543 2.301 2.897 1.00 0.00 C ATOM 470 C HIS A 33 -1.022 0.891 3.176 1.00 0.00 C ATOM 471 O HIS A 33 -1.850 0.337 2.458 1.00 0.00 O ATOM 472 CB HIS A 33 -1.666 3.311 3.149 1.00 0.00 C ATOM 473 CG HIS A 33 -2.888 3.118 2.292 1.00 0.00 C ATOM 474 ND1 HIS A 33 -4.012 2.447 2.730 1.00 0.00 N ATOM 475 CD2 HIS A 33 -3.152 3.490 1.015 1.00 0.00 C ATOM 476 CE1 HIS A 33 -4.908 2.417 1.763 1.00 0.00 C ATOM 477 NE2 HIS A 33 -4.414 3.042 0.714 1.00 0.00 N ATOM 0 H HIS A 33 -0.628 1.982 0.834 1.00 0.00 H new ATOM 0 HA HIS A 33 0.275 2.527 3.581 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -1.961 3.253 4.197 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -1.277 4.316 2.983 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -4.131 2.038 3.657 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -2.492 4.037 0.357 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -5.883 1.957 1.821 1.00 0.00 H new ATOM 485 N CYS A 34 -0.491 0.323 4.226 1.00 0.00 N ATOM 486 CA CYS A 34 -0.847 -1.024 4.625 1.00 0.00 C ATOM 487 C CYS A 34 -2.235 -1.032 5.248 1.00 0.00 C ATOM 488 O CYS A 34 -2.588 -0.125 6.002 1.00 0.00 O ATOM 489 CB CYS A 34 0.203 -1.556 5.591 1.00 0.00 C ATOM 490 SG CYS A 34 1.894 -1.428 4.926 1.00 0.00 S ATOM 0 H CYS A 34 0.197 0.773 4.830 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.873 -1.677 3.752 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.142 -1.003 6.529 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.015 -2.599 5.821 1.00 0.00 H new ATOM 495 N SER A 35 -3.031 -2.036 4.904 1.00 0.00 N ATOM 496 CA SER A 35 -4.390 -2.134 5.414 1.00 0.00 C ATOM 497 C SER A 35 -4.416 -2.570 6.883 1.00 0.00 C ATOM 498 O SER A 35 -3.426 -2.432 7.606 1.00 0.00 O ATOM 499 CB SER A 35 -5.208 -3.096 4.548 1.00 0.00 C ATOM 500 OG SER A 35 -4.475 -4.271 4.253 1.00 0.00 O ATOM 0 H SER A 35 -2.759 -2.792 4.275 1.00 0.00 H new ATOM 0 HA SER A 35 -4.839 -1.142 5.364 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.130 -3.360 5.066 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.494 -2.600 3.620 1.00 0.00 H new ATOM 0 HG SER A 35 -5.022 -4.868 3.700 1.00 0.00 H new ATOM 506 N LYS A 36 -5.554 -3.089 7.321 1.00 0.00 N ATOM 507 CA LYS A 36 -5.704 -3.531 8.700 1.00 0.00 C ATOM 508 C LYS A 36 -6.168 -4.983 8.774 1.00 0.00 C ATOM 509 O LYS A 36 -5.627 -5.765 9.546 1.00 0.00 O ATOM 510 CB LYS A 36 -6.697 -2.624 9.438 1.00 0.00 C ATOM 511 CG LYS A 36 -6.871 -2.974 10.910 1.00 0.00 C ATOM 512 CD LYS A 36 -7.884 -2.065 11.592 1.00 0.00 C ATOM 513 CE LYS A 36 -7.412 -0.618 11.625 1.00 0.00 C ATOM 514 NZ LYS A 36 -8.390 0.270 12.314 1.00 0.00 N ATOM 0 H LYS A 36 -6.385 -3.214 6.743 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.728 -3.466 9.181 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -6.360 -1.590 9.357 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -7.666 -2.683 8.943 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.194 -4.011 11.001 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.910 -2.894 11.419 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -8.837 -2.125 11.067 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.058 -2.414 12.610 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -6.450 -0.562 12.134 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -7.255 -0.264 10.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -8.032 1.246 12.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.301 0.236 11.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.521 -0.052 13.294 1.00 0.00 H new ATOM 528 N ILE A 37 -7.180 -5.329 7.982 1.00 0.00 N ATOM 529 CA ILE A 37 -7.720 -6.688 7.986 1.00 0.00 C ATOM 530 C ILE A 37 -6.696 -7.686 7.449 1.00 0.00 C ATOM 531 O ILE A 37 -6.158 -8.496 8.197 1.00 0.00 O ATOM 532 CB ILE A 37 -9.028 -6.801 7.159 1.00 0.00 C ATOM 533 CG1 ILE A 37 -10.104 -5.839 7.681 1.00 0.00 C ATOM 534 CG2 ILE A 37 -9.553 -8.231 7.183 1.00 0.00 C ATOM 535 CD1 ILE A 37 -9.970 -4.419 7.166 1.00 0.00 C ATOM 0 H ILE A 37 -7.641 -4.692 7.332 1.00 0.00 H new ATOM 0 HA ILE A 37 -7.950 -6.926 9.025 1.00 0.00 H new ATOM 0 HB ILE A 37 -8.794 -6.525 6.131 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -11.085 -6.224 7.403 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -10.065 -5.824 8.770 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -10.471 -8.292 6.598 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -8.806 -8.900 6.756 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -9.759 -8.526 8.212 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.768 -3.804 7.582 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -9.004 -4.012 7.467 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.041 -4.418 6.078 1.00 0.00 H new ATOM 547 N LEU A 38 -6.420 -7.617 6.151 1.00 0.00 N ATOM 548 CA LEU A 38 -5.448 -8.516 5.541 1.00 0.00 C ATOM 549 C LEU A 38 -4.042 -7.986 5.795 1.00 0.00 C ATOM 550 O LEU A 38 -3.057 -8.717 5.714 1.00 0.00 O ATOM 551 CB LEU A 38 -5.708 -8.668 4.039 1.00 0.00 C ATOM 552 CG LEU A 38 -4.968 -9.830 3.369 1.00 0.00 C ATOM 553 CD1 LEU A 38 -5.231 -11.133 4.110 1.00 0.00 C ATOM 554 CD2 LEU A 38 -5.387 -9.962 1.914 1.00 0.00 C ATOM 0 H LEU A 38 -6.851 -6.954 5.506 1.00 0.00 H new ATOM 0 HA LEU A 38 -5.546 -9.503 5.992 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -6.779 -8.800 3.882 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.425 -7.741 3.541 1.00 0.00 H new ATOM 0 HG LEU A 38 -3.899 -9.618 3.407 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -4.696 -11.946 3.618 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.885 -11.042 5.140 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.300 -11.346 4.104 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.851 -10.793 1.455 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -6.460 -10.148 1.860 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -5.151 -9.040 1.382 1.00 0.00 H new ATOM 566 N ARG A 39 -3.983 -6.694 6.114 1.00 0.00 N ATOM 567 CA ARG A 39 -2.733 -6.001 6.411 1.00 0.00 C ATOM 568 C ARG A 39 -1.790 -6.001 5.200 1.00 0.00 C ATOM 569 O ARG A 39 -0.580 -5.835 5.330 1.00 0.00 O ATOM 570 CB ARG A 39 -2.075 -6.633 7.649 1.00 0.00 C ATOM 571 CG ARG A 39 -0.866 -5.879 8.179 1.00 0.00 C ATOM 572 CD ARG A 39 -1.192 -4.436 8.514 1.00 0.00 C ATOM 573 NE ARG A 39 0.004 -3.701 8.927 1.00 0.00 N ATOM 574 CZ ARG A 39 0.024 -2.401 9.213 1.00 0.00 C ATOM 575 NH1 ARG A 39 -1.076 -1.667 9.062 1.00 0.00 N ATOM 576 NH2 ARG A 39 1.154 -1.828 9.625 1.00 0.00 N ATOM 0 H ARG A 39 -4.807 -6.096 6.174 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.952 -4.956 6.632 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -2.819 -6.704 8.443 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.773 -7.651 7.403 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.489 -6.381 9.070 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.069 -5.907 7.436 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -1.637 -3.951 7.645 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -1.934 -4.405 9.312 1.00 0.00 H new ATOM 0 HE ARG A 39 0.880 -4.219 9.001 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -1.936 -2.100 8.727 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.059 -0.671 9.282 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.003 -2.385 9.721 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.170 -0.832 9.844 1.00 0.00 H new ATOM 590 N ARG A 40 -2.358 -6.147 4.011 1.00 0.00 N ATOM 591 CA ARG A 40 -1.566 -6.125 2.791 1.00 0.00 C ATOM 592 C ARG A 40 -1.301 -4.680 2.373 1.00 0.00 C ATOM 593 O ARG A 40 -1.970 -3.757 2.850 1.00 0.00 O ATOM 594 CB ARG A 40 -2.245 -6.911 1.666 1.00 0.00 C ATOM 595 CG ARG A 40 -3.652 -6.448 1.334 1.00 0.00 C ATOM 596 CD ARG A 40 -4.222 -7.240 0.169 1.00 0.00 C ATOM 597 NE ARG A 40 -5.574 -6.809 -0.190 1.00 0.00 N ATOM 598 CZ ARG A 40 -6.270 -7.320 -1.207 1.00 0.00 C ATOM 599 NH1 ARG A 40 -5.747 -8.289 -1.953 1.00 0.00 N ATOM 600 NH2 ARG A 40 -7.481 -6.852 -1.485 1.00 0.00 N ATOM 0 H ARG A 40 -3.359 -6.281 3.866 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.612 -6.614 2.990 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.631 -6.839 0.768 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.279 -7.964 1.945 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.293 -6.565 2.207 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.641 -5.386 1.087 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.567 -7.131 -0.696 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -4.237 -8.299 0.426 1.00 0.00 H new ATOM 0 HE ARG A 40 -6.009 -6.076 0.370 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -4.812 -8.643 -1.748 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.280 -8.679 -2.730 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.880 -6.101 -0.921 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.013 -7.243 -2.263 1.00 0.00 H new ATOM 614 N CYS A 41 -0.308 -4.490 1.519 1.00 0.00 N ATOM 615 CA CYS A 41 0.077 -3.159 1.061 1.00 0.00 C ATOM 616 C CYS A 41 -0.880 -2.590 0.014 1.00 0.00 C ATOM 617 O CYS A 41 -0.861 -3.001 -1.149 1.00 0.00 O ATOM 618 CB CYS A 41 1.490 -3.210 0.482 1.00 0.00 C ATOM 619 SG CYS A 41 2.041 -1.657 -0.286 1.00 0.00 S ATOM 0 H CYS A 41 0.252 -5.246 1.125 1.00 0.00 H new ATOM 0 HA CYS A 41 0.037 -2.498 1.927 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.186 -3.475 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.537 -4.006 -0.261 1.00 0.00 H new ATOM 624 N LEU A 42 -1.681 -1.611 0.426 1.00 0.00 N ATOM 625 CA LEU A 42 -2.609 -0.941 -0.477 1.00 0.00 C ATOM 626 C LEU A 42 -1.929 0.282 -1.072 1.00 0.00 C ATOM 627 O LEU A 42 -1.460 1.149 -0.338 1.00 0.00 O ATOM 628 CB LEU A 42 -3.877 -0.501 0.267 1.00 0.00 C ATOM 629 CG LEU A 42 -4.983 -1.552 0.405 1.00 0.00 C ATOM 630 CD1 LEU A 42 -4.505 -2.745 1.213 1.00 0.00 C ATOM 631 CD2 LEU A 42 -6.217 -0.941 1.050 1.00 0.00 C ATOM 0 H LEU A 42 -1.705 -1.264 1.385 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.893 -1.639 -1.265 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.591 -0.173 1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -4.292 0.366 -0.247 1.00 0.00 H new ATOM 0 HG LEU A 42 -5.243 -1.900 -0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.310 -3.475 1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.650 -3.202 0.715 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -4.211 -2.415 2.210 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -6.994 -1.700 1.141 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.961 -0.563 2.040 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.582 -0.121 0.432 1.00 0.00 H new ATOM 643 N CYS A 43 -1.873 0.364 -2.385 1.00 0.00 N ATOM 644 CA CYS A 43 -1.240 1.497 -3.029 1.00 0.00 C ATOM 645 C CYS A 43 -2.285 2.467 -3.553 1.00 0.00 C ATOM 646 O CYS A 43 -3.285 2.060 -4.144 1.00 0.00 O ATOM 647 CB CYS A 43 -0.339 1.031 -4.170 1.00 0.00 C ATOM 648 SG CYS A 43 0.981 -0.117 -3.670 1.00 0.00 S ATOM 0 H CYS A 43 -2.255 -0.334 -3.023 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.628 2.011 -2.288 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.955 0.548 -4.928 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.115 1.905 -4.638 1.00 0.00 H new ATOM 653 N THR A 44 -2.050 3.747 -3.340 1.00 0.00 N ATOM 654 CA THR A 44 -2.960 4.777 -3.799 1.00 0.00 C ATOM 655 C THR A 44 -2.232 5.748 -4.715 1.00 0.00 C ATOM 656 O THR A 44 -1.071 6.082 -4.471 1.00 0.00 O ATOM 657 CB THR A 44 -3.587 5.544 -2.622 1.00 0.00 C ATOM 658 OG1 THR A 44 -2.694 5.538 -1.498 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.920 4.931 -2.222 1.00 0.00 C ATOM 0 H THR A 44 -1.229 4.100 -2.848 1.00 0.00 H new ATOM 0 HA THR A 44 -3.763 4.287 -4.350 1.00 0.00 H new ATOM 0 HB THR A 44 -3.761 6.572 -2.941 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.101 6.030 -0.754 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.343 5.491 -1.388 1.00 0.00 H new ATOM 0 HG22 THR A 44 -5.606 4.968 -3.068 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.768 3.894 -1.923 1.00 0.00 H new ATOM 667 N LYS A 45 -2.904 6.188 -5.767 1.00 0.00 N ATOM 668 CA LYS A 45 -2.300 7.116 -6.715 1.00 0.00 C ATOM 669 C LYS A 45 -3.345 7.943 -7.434 1.00 0.00 C ATOM 670 O LYS A 45 -4.547 7.817 -7.180 1.00 0.00 O ATOM 671 CB LYS A 45 -1.435 6.377 -7.737 1.00 0.00 C ATOM 672 CG LYS A 45 -2.200 5.455 -8.672 1.00 0.00 C ATOM 673 CD LYS A 45 -1.262 4.884 -9.719 1.00 0.00 C ATOM 674 CE LYS A 45 -1.888 3.750 -10.506 1.00 0.00 C ATOM 675 NZ LYS A 45 -0.861 3.016 -11.297 1.00 0.00 N ATOM 0 H LYS A 45 -3.863 5.920 -5.987 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.667 7.789 -6.137 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.896 7.112 -8.335 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.687 5.791 -7.203 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.659 4.646 -8.103 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.008 6.003 -9.156 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.964 5.677 -10.405 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.355 4.526 -9.232 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.387 3.062 -9.824 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -2.652 4.146 -11.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.978 3.236 -12.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.088 3.306 -10.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.976 1.993 -11.151 1.00 0.00 H new ATOM 689 N GLU A 46 -2.860 8.788 -8.325 1.00 0.00 N ATOM 690 CA GLU A 46 -3.697 9.669 -9.106 1.00 0.00 C ATOM 691 C GLU A 46 -4.337 8.930 -10.279 1.00 0.00 C ATOM 692 O GLU A 46 -3.757 7.991 -10.836 1.00 0.00 O ATOM 693 CB GLU A 46 -2.875 10.862 -9.614 1.00 0.00 C ATOM 694 CG GLU A 46 -1.797 10.502 -10.633 1.00 0.00 C ATOM 695 CD GLU A 46 -0.493 10.011 -10.024 1.00 0.00 C ATOM 696 OE1 GLU A 46 -0.460 8.888 -9.479 1.00 0.00 O ATOM 697 OE2 GLU A 46 0.522 10.730 -10.128 1.00 0.00 O ATOM 0 H GLU A 46 -1.864 8.880 -8.526 1.00 0.00 H new ATOM 0 HA GLU A 46 -4.498 10.034 -8.463 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -3.552 11.589 -10.062 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.402 11.350 -8.762 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.186 9.731 -11.298 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.589 11.378 -11.248 1.00 0.00 H new ATOM 704 N CYS A 47 -5.528 9.377 -10.642 1.00 0.00 N ATOM 705 CA CYS A 47 -6.288 8.813 -11.746 1.00 0.00 C ATOM 706 C CYS A 47 -7.557 9.630 -11.934 1.00 0.00 C ATOM 707 O CYS A 47 -8.252 9.440 -12.949 1.00 0.00 O ATOM 708 CB CYS A 47 -6.641 7.345 -11.494 1.00 0.00 C ATOM 709 SG CYS A 47 -7.764 7.067 -10.087 1.00 0.00 S ATOM 710 OXT CYS A 47 -7.845 10.466 -11.046 1.00 0.00 O ATOM 0 H CYS A 47 -6.000 10.150 -10.173 1.00 0.00 H new ATOM 0 HA CYS A 47 -5.677 8.851 -12.648 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -7.099 6.935 -12.394 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -5.720 6.788 -11.323 1.00 0.00 H new TER 715 CYS A 47