USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 355 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -17:sc= 0.683 USER MOD Single : A 21 ASN : amide:sc= -2.32 K(o=-2.3,f=-5.6!) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -142:sc= -0.371 (180deg=-2.01!) USER MOD Single : A 29 MET CE :methyl -162:sc= -0.269 (180deg=-0.589) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -159:sc= -0.0558 (180deg=-0.337) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.159 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.638 K(o=-0.64,f=-1.4) USER MOD Single : A 48 SER OG : rot 22:sc= 0.933 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -4.407 -26.687 -0.700 1.00 0.00 N ATOM 2 CA GLY A 1 -3.666 -26.686 -1.948 1.00 0.00 C ATOM 3 C GLY A 1 -2.200 -27.020 -1.751 1.00 0.00 C ATOM 4 O GLY A 1 -1.758 -28.121 -2.078 1.00 0.00 O ATOM 0 H1 GLY A 1 -5.403 -26.453 -0.887 1.00 0.00 H new ATOM 0 H2 GLY A 1 -4.349 -27.629 -0.262 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.001 -25.980 -0.055 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.111 -27.408 -2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.753 -25.706 -2.418 1.00 0.00 H new ATOM 8 N SER A 2 -1.444 -26.066 -1.216 1.00 0.00 N ATOM 9 CA SER A 2 -0.019 -26.262 -0.981 1.00 0.00 C ATOM 10 C SER A 2 0.325 -26.042 0.489 1.00 0.00 C ATOM 11 O SER A 2 -0.323 -25.254 1.178 1.00 0.00 O ATOM 12 CB SER A 2 0.800 -25.310 -1.857 1.00 0.00 C ATOM 13 OG SER A 2 0.865 -25.776 -3.193 1.00 0.00 O ATOM 0 H SER A 2 -1.795 -25.150 -0.937 1.00 0.00 H new ATOM 0 HA SER A 2 0.229 -27.290 -1.244 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.353 -24.316 -1.836 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.808 -25.214 -1.452 1.00 0.00 H new ATOM 0 HG SER A 2 1.392 -25.150 -3.733 1.00 0.00 H new ATOM 19 N SER A 3 1.350 -26.744 0.962 1.00 0.00 N ATOM 20 CA SER A 3 1.779 -26.628 2.351 1.00 0.00 C ATOM 21 C SER A 3 3.293 -26.458 2.439 1.00 0.00 C ATOM 22 O SER A 3 4.052 -27.361 2.092 1.00 0.00 O ATOM 23 CB SER A 3 1.346 -27.863 3.144 1.00 0.00 C ATOM 24 OG SER A 3 1.206 -27.560 4.521 1.00 0.00 O ATOM 0 H SER A 3 1.898 -27.399 0.404 1.00 0.00 H new ATOM 0 HA SER A 3 1.306 -25.745 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.400 -28.237 2.753 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.081 -28.658 3.016 1.00 0.00 H new ATOM 0 HG SER A 3 0.927 -28.364 5.006 1.00 0.00 H new ATOM 30 N GLY A 4 3.724 -25.291 2.908 1.00 0.00 N ATOM 31 CA GLY A 4 5.145 -25.022 3.035 1.00 0.00 C ATOM 32 C GLY A 4 5.472 -23.551 2.874 1.00 0.00 C ATOM 33 O GLY A 4 5.843 -23.105 1.788 1.00 0.00 O ATOM 0 H GLY A 4 3.115 -24.527 3.202 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.491 -25.363 4.011 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.689 -25.596 2.285 1.00 0.00 H new ATOM 37 N SER A 5 5.334 -22.793 3.958 1.00 0.00 N ATOM 38 CA SER A 5 5.613 -21.362 3.931 1.00 0.00 C ATOM 39 C SER A 5 7.095 -21.102 3.676 1.00 0.00 C ATOM 40 O SER A 5 7.940 -21.376 4.528 1.00 0.00 O ATOM 41 CB SER A 5 5.190 -20.714 5.250 1.00 0.00 C ATOM 42 OG SER A 5 3.812 -20.925 5.503 1.00 0.00 O ATOM 0 H SER A 5 5.031 -23.146 4.865 1.00 0.00 H new ATOM 0 HA SER A 5 5.039 -20.920 3.117 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.780 -21.127 6.068 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.397 -19.644 5.216 1.00 0.00 H new ATOM 0 HG SER A 5 3.567 -20.503 6.353 1.00 0.00 H new ATOM 48 N SER A 6 7.402 -20.571 2.496 1.00 0.00 N ATOM 49 CA SER A 6 8.781 -20.277 2.126 1.00 0.00 C ATOM 50 C SER A 6 9.296 -19.054 2.878 1.00 0.00 C ATOM 51 O SER A 6 10.370 -19.086 3.477 1.00 0.00 O ATOM 52 CB SER A 6 8.888 -20.046 0.618 1.00 0.00 C ATOM 53 OG SER A 6 10.233 -19.820 0.231 1.00 0.00 O ATOM 0 H SER A 6 6.714 -20.336 1.781 1.00 0.00 H new ATOM 0 HA SER A 6 9.396 -21.135 2.399 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.493 -20.911 0.085 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.276 -19.190 0.334 1.00 0.00 H new ATOM 0 HG SER A 6 10.275 -19.677 -0.738 1.00 0.00 H new ATOM 59 N GLY A 7 8.521 -17.974 2.840 1.00 0.00 N ATOM 60 CA GLY A 7 8.915 -16.754 3.521 1.00 0.00 C ATOM 61 C GLY A 7 7.847 -16.251 4.472 1.00 0.00 C ATOM 62 O GLY A 7 7.765 -16.698 5.616 1.00 0.00 O ATOM 0 H GLY A 7 7.628 -17.922 2.350 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.836 -16.932 4.075 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.132 -15.983 2.782 1.00 0.00 H new ATOM 66 N ASP A 8 7.029 -15.317 4.000 1.00 0.00 N ATOM 67 CA ASP A 8 5.962 -14.751 4.817 1.00 0.00 C ATOM 68 C ASP A 8 4.645 -14.721 4.046 1.00 0.00 C ATOM 69 O ASP A 8 4.574 -14.181 2.943 1.00 0.00 O ATOM 70 CB ASP A 8 6.333 -13.339 5.272 1.00 0.00 C ATOM 71 CG ASP A 8 7.755 -13.253 5.789 1.00 0.00 C ATOM 72 OD1 ASP A 8 8.688 -13.536 5.009 1.00 0.00 O ATOM 73 OD2 ASP A 8 7.936 -12.903 6.975 1.00 0.00 O ATOM 0 H ASP A 8 7.084 -14.936 3.056 1.00 0.00 H new ATOM 0 HA ASP A 8 5.835 -15.385 5.694 1.00 0.00 H new ATOM 0 HB2 ASP A 8 6.210 -12.648 4.438 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.645 -13.020 6.055 1.00 0.00 H new ATOM 78 N GLU A 9 3.607 -15.307 4.635 1.00 0.00 N ATOM 79 CA GLU A 9 2.294 -15.348 4.002 1.00 0.00 C ATOM 80 C GLU A 9 1.558 -14.025 4.188 1.00 0.00 C ATOM 81 O GLU A 9 1.905 -13.227 5.058 1.00 0.00 O ATOM 82 CB GLU A 9 1.461 -16.494 4.580 1.00 0.00 C ATOM 83 CG GLU A 9 1.256 -16.400 6.082 1.00 0.00 C ATOM 84 CD GLU A 9 0.687 -17.674 6.675 1.00 0.00 C ATOM 85 OE1 GLU A 9 1.330 -18.735 6.530 1.00 0.00 O ATOM 86 OE2 GLU A 9 -0.401 -17.611 7.284 1.00 0.00 O ATOM 0 H GLU A 9 3.650 -15.759 5.548 1.00 0.00 H new ATOM 0 HA GLU A 9 2.439 -15.515 2.935 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.488 -16.508 4.089 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.949 -17.440 4.347 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.209 -16.175 6.561 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.584 -15.570 6.302 1.00 0.00 H new ATOM 93 N GLY A 10 0.540 -13.799 3.364 1.00 0.00 N ATOM 94 CA GLY A 10 -0.229 -12.571 3.453 1.00 0.00 C ATOM 95 C GLY A 10 -0.712 -12.090 2.099 1.00 0.00 C ATOM 96 O GLY A 10 -0.598 -10.907 1.776 1.00 0.00 O ATOM 0 H GLY A 10 0.234 -14.444 2.636 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.087 -12.730 4.106 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.383 -11.795 3.914 1.00 0.00 H new ATOM 100 N TYR A 11 -1.251 -13.008 1.305 1.00 0.00 N ATOM 101 CA TYR A 11 -1.750 -12.672 -0.023 1.00 0.00 C ATOM 102 C TYR A 11 -2.932 -11.712 0.065 1.00 0.00 C ATOM 103 O TYR A 11 -3.811 -11.868 0.914 1.00 0.00 O ATOM 104 CB TYR A 11 -2.163 -13.940 -0.772 1.00 0.00 C ATOM 105 CG TYR A 11 -3.430 -14.572 -0.240 1.00 0.00 C ATOM 106 CD1 TYR A 11 -3.418 -15.315 0.934 1.00 0.00 C ATOM 107 CD2 TYR A 11 -4.637 -14.427 -0.911 1.00 0.00 C ATOM 108 CE1 TYR A 11 -4.573 -15.894 1.424 1.00 0.00 C ATOM 109 CE2 TYR A 11 -5.797 -15.001 -0.428 1.00 0.00 C ATOM 110 CZ TYR A 11 -5.759 -15.734 0.740 1.00 0.00 C ATOM 111 OH TYR A 11 -6.912 -16.310 1.223 1.00 0.00 O ATOM 0 H TYR A 11 -1.354 -13.991 1.558 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.946 -12.180 -0.571 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.301 -13.700 -1.826 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.352 -14.666 -0.714 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.491 -15.442 1.473 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.669 -13.855 -1.827 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.547 -16.469 2.338 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.728 -14.877 -0.961 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.658 -16.100 0.624 1.00 0.00 H new ATOM 121 N TRP A 12 -2.947 -10.719 -0.817 1.00 0.00 N ATOM 122 CA TRP A 12 -4.022 -9.733 -0.840 1.00 0.00 C ATOM 123 C TRP A 12 -4.886 -9.899 -2.085 1.00 0.00 C ATOM 124 O TRP A 12 -4.374 -9.968 -3.203 1.00 0.00 O ATOM 125 CB TRP A 12 -3.445 -8.318 -0.789 1.00 0.00 C ATOM 126 CG TRP A 12 -2.378 -8.074 -1.813 1.00 0.00 C ATOM 127 CD1 TRP A 12 -1.108 -8.577 -1.809 1.00 0.00 C ATOM 128 CD2 TRP A 12 -2.488 -7.266 -2.989 1.00 0.00 C ATOM 129 NE1 TRP A 12 -0.422 -8.130 -2.913 1.00 0.00 N ATOM 130 CE2 TRP A 12 -1.247 -7.324 -3.653 1.00 0.00 C ATOM 131 CE3 TRP A 12 -3.515 -6.499 -3.547 1.00 0.00 C ATOM 132 CZ2 TRP A 12 -1.007 -6.645 -4.844 1.00 0.00 C ATOM 133 CZ3 TRP A 12 -3.275 -5.825 -4.730 1.00 0.00 C ATOM 134 CH2 TRP A 12 -2.030 -5.902 -5.368 1.00 0.00 C ATOM 0 H TRP A 12 -2.227 -10.575 -1.525 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.648 -9.894 0.038 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.251 -7.599 -0.936 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.034 -8.137 0.204 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -0.703 -9.230 -1.050 1.00 0.00 H new ATOM 0 HE1 TRP A 12 0.544 -8.361 -3.144 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -4.478 -6.434 -3.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -0.048 -6.702 -5.337 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -4.061 -5.229 -5.170 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -1.874 -5.364 -6.292 1.00 0.00 H new ATOM 145 N ASP A 13 -6.198 -9.961 -1.886 1.00 0.00 N ATOM 146 CA ASP A 13 -7.133 -10.116 -2.994 1.00 0.00 C ATOM 147 C ASP A 13 -7.399 -8.776 -3.673 1.00 0.00 C ATOM 148 O ASP A 13 -7.973 -7.867 -3.074 1.00 0.00 O ATOM 149 CB ASP A 13 -8.448 -10.720 -2.499 1.00 0.00 C ATOM 150 CG ASP A 13 -8.283 -12.148 -2.014 1.00 0.00 C ATOM 151 OD1 ASP A 13 -7.348 -12.829 -2.485 1.00 0.00 O ATOM 152 OD2 ASP A 13 -9.089 -12.583 -1.166 1.00 0.00 O ATOM 0 H ASP A 13 -6.638 -9.906 -0.967 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.684 -10.790 -3.724 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.844 -10.108 -1.689 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.182 -10.695 -3.305 1.00 0.00 H new ATOM 157 N CYS A 14 -6.976 -8.661 -4.928 1.00 0.00 N ATOM 158 CA CYS A 14 -7.166 -7.432 -5.689 1.00 0.00 C ATOM 159 C CYS A 14 -8.643 -7.054 -5.753 1.00 0.00 C ATOM 160 O CYS A 14 -9.516 -7.873 -5.465 1.00 0.00 O ATOM 161 CB CYS A 14 -6.608 -7.593 -7.104 1.00 0.00 C ATOM 162 SG CYS A 14 -6.613 -6.057 -8.085 1.00 0.00 S ATOM 0 H CYS A 14 -6.500 -9.404 -5.439 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.626 -6.633 -5.181 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.586 -7.967 -7.040 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.192 -8.349 -7.629 1.00 0.00 H new ATOM 167 N SER A 15 -8.914 -5.810 -6.132 1.00 0.00 N ATOM 168 CA SER A 15 -10.285 -5.322 -6.230 1.00 0.00 C ATOM 169 C SER A 15 -10.641 -4.990 -7.676 1.00 0.00 C ATOM 170 O SER A 15 -11.786 -5.152 -8.098 1.00 0.00 O ATOM 171 CB SER A 15 -10.473 -4.085 -5.350 1.00 0.00 C ATOM 172 OG SER A 15 -9.585 -3.048 -5.731 1.00 0.00 O ATOM 0 H SER A 15 -8.203 -5.121 -6.376 1.00 0.00 H new ATOM 0 HA SER A 15 -10.951 -6.111 -5.882 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.502 -3.733 -5.427 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.303 -4.348 -4.306 1.00 0.00 H new ATOM 0 HG SER A 15 -9.726 -2.268 -5.155 1.00 0.00 H new ATOM 178 N VAL A 16 -9.651 -4.524 -8.431 1.00 0.00 N ATOM 179 CA VAL A 16 -9.858 -4.170 -9.830 1.00 0.00 C ATOM 180 C VAL A 16 -10.209 -5.399 -10.662 1.00 0.00 C ATOM 181 O VAL A 16 -11.246 -5.437 -11.325 1.00 0.00 O ATOM 182 CB VAL A 16 -8.609 -3.498 -10.429 1.00 0.00 C ATOM 183 CG1 VAL A 16 -8.797 -3.253 -11.919 1.00 0.00 C ATOM 184 CG2 VAL A 16 -8.302 -2.198 -9.701 1.00 0.00 C ATOM 0 H VAL A 16 -8.698 -4.383 -8.097 1.00 0.00 H new ATOM 0 HA VAL A 16 -10.690 -3.466 -9.859 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.760 -4.169 -10.300 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.904 -2.777 -12.325 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.964 -4.203 -12.426 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -9.657 -2.602 -12.075 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -7.416 -1.737 -10.138 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -9.149 -1.519 -9.796 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -8.120 -2.406 -8.646 1.00 0.00 H new ATOM 194 N CYS A 17 -9.339 -6.402 -10.621 1.00 0.00 N ATOM 195 CA CYS A 17 -9.556 -7.634 -11.370 1.00 0.00 C ATOM 196 C CYS A 17 -9.947 -8.777 -10.438 1.00 0.00 C ATOM 197 O CYS A 17 -10.197 -9.898 -10.881 1.00 0.00 O ATOM 198 CB CYS A 17 -8.296 -8.008 -12.153 1.00 0.00 C ATOM 199 SG CYS A 17 -6.859 -8.401 -11.105 1.00 0.00 S ATOM 0 H CYS A 17 -8.476 -6.386 -10.077 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.374 -7.464 -12.070 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.516 -8.867 -12.786 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.034 -7.183 -12.815 1.00 0.00 H new ATOM 204 N THR A 18 -9.997 -8.484 -9.142 1.00 0.00 N ATOM 205 CA THR A 18 -10.356 -9.486 -8.146 1.00 0.00 C ATOM 206 C THR A 18 -9.456 -10.712 -8.250 1.00 0.00 C ATOM 207 O THR A 18 -9.884 -11.834 -7.978 1.00 0.00 O ATOM 208 CB THR A 18 -11.824 -9.927 -8.297 1.00 0.00 C ATOM 209 OG1 THR A 18 -11.966 -10.776 -9.441 1.00 0.00 O ATOM 210 CG2 THR A 18 -12.740 -8.721 -8.437 1.00 0.00 C ATOM 0 H THR A 18 -9.793 -7.561 -8.758 1.00 0.00 H new ATOM 0 HA THR A 18 -10.222 -9.022 -7.169 1.00 0.00 H new ATOM 0 HB THR A 18 -12.109 -10.477 -7.400 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.184 -10.674 -10.023 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.771 -9.058 -8.542 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.652 -8.093 -7.551 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.454 -8.147 -9.318 1.00 0.00 H new ATOM 218 N PHE A 19 -8.206 -10.491 -8.643 1.00 0.00 N ATOM 219 CA PHE A 19 -7.245 -11.578 -8.783 1.00 0.00 C ATOM 220 C PHE A 19 -6.481 -11.800 -7.480 1.00 0.00 C ATOM 221 O PHE A 19 -6.432 -10.921 -6.620 1.00 0.00 O ATOM 222 CB PHE A 19 -6.263 -11.277 -9.918 1.00 0.00 C ATOM 223 CG PHE A 19 -5.177 -12.305 -10.059 1.00 0.00 C ATOM 224 CD1 PHE A 19 -5.487 -13.626 -10.340 1.00 0.00 C ATOM 225 CD2 PHE A 19 -3.846 -11.950 -9.912 1.00 0.00 C ATOM 226 CE1 PHE A 19 -4.489 -14.573 -10.469 1.00 0.00 C ATOM 227 CE2 PHE A 19 -2.844 -12.893 -10.041 1.00 0.00 C ATOM 228 CZ PHE A 19 -3.166 -14.206 -10.321 1.00 0.00 C ATOM 0 H PHE A 19 -7.835 -9.568 -8.870 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.796 -12.488 -9.021 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.814 -11.211 -10.856 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -5.809 -10.301 -9.746 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.520 -13.919 -10.459 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.588 -10.924 -9.694 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.744 -15.600 -10.686 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -1.810 -12.603 -9.923 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.385 -14.945 -10.424 1.00 0.00 H new ATOM 238 N ARG A 20 -5.887 -12.981 -7.343 1.00 0.00 N ATOM 239 CA ARG A 20 -5.127 -13.319 -6.146 1.00 0.00 C ATOM 240 C ARG A 20 -3.663 -12.917 -6.299 1.00 0.00 C ATOM 241 O ARG A 20 -2.975 -13.377 -7.209 1.00 0.00 O ATOM 242 CB ARG A 20 -5.228 -14.819 -5.859 1.00 0.00 C ATOM 243 CG ARG A 20 -4.381 -15.272 -4.682 1.00 0.00 C ATOM 244 CD ARG A 20 -4.427 -16.782 -4.510 1.00 0.00 C ATOM 245 NE ARG A 20 -5.758 -17.250 -4.135 1.00 0.00 N ATOM 246 CZ ARG A 20 -6.706 -17.555 -5.015 1.00 0.00 C ATOM 247 NH1 ARG A 20 -6.469 -17.442 -6.314 1.00 0.00 N ATOM 248 NH2 ARG A 20 -7.893 -17.974 -4.595 1.00 0.00 N ATOM 0 H ARG A 20 -5.917 -13.719 -8.046 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.552 -12.766 -5.308 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.270 -15.074 -5.665 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -4.925 -15.372 -6.748 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.349 -14.953 -4.831 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.735 -14.790 -3.771 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.123 -17.262 -5.440 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.709 -17.082 -3.747 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.972 -17.348 -3.143 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -5.558 -17.120 -6.640 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.198 -17.677 -6.988 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -8.078 -18.062 -3.596 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -8.620 -18.208 -5.271 1.00 0.00 H new ATOM 262 N ASN A 21 -3.195 -12.055 -5.402 1.00 0.00 N ATOM 263 CA ASN A 21 -1.813 -11.590 -5.439 1.00 0.00 C ATOM 264 C ASN A 21 -1.090 -11.932 -4.139 1.00 0.00 C ATOM 265 O ASN A 21 -1.699 -11.974 -3.070 1.00 0.00 O ATOM 266 CB ASN A 21 -1.767 -10.080 -5.679 1.00 0.00 C ATOM 267 CG ASN A 21 -2.437 -9.681 -6.980 1.00 0.00 C ATOM 268 OD1 ASN A 21 -1.806 -9.668 -8.037 1.00 0.00 O ATOM 269 ND2 ASN A 21 -3.721 -9.352 -6.907 1.00 0.00 N ATOM 0 H ASN A 21 -3.752 -11.665 -4.642 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.307 -12.097 -6.261 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -2.255 -9.568 -4.850 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.729 -9.748 -5.691 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.225 -9.074 -7.749 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.204 -9.377 -6.009 1.00 0.00 H new ATOM 276 N SER A 22 0.213 -12.175 -4.240 1.00 0.00 N ATOM 277 CA SER A 22 1.020 -12.516 -3.074 1.00 0.00 C ATOM 278 C SER A 22 1.545 -11.257 -2.390 1.00 0.00 C ATOM 279 O SER A 22 1.691 -10.210 -3.019 1.00 0.00 O ATOM 280 CB SER A 22 2.189 -13.415 -3.481 1.00 0.00 C ATOM 281 OG SER A 22 2.555 -14.285 -2.425 1.00 0.00 O ATOM 0 H SER A 22 0.732 -12.142 -5.117 1.00 0.00 H new ATOM 0 HA SER A 22 0.386 -13.054 -2.369 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.914 -13.999 -4.359 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.044 -12.800 -3.763 1.00 0.00 H new ATOM 0 HG SER A 22 3.303 -14.850 -2.711 1.00 0.00 H new ATOM 287 N ALA A 23 1.828 -11.369 -1.096 1.00 0.00 N ATOM 288 CA ALA A 23 2.339 -10.242 -0.326 1.00 0.00 C ATOM 289 C ALA A 23 3.637 -9.711 -0.925 1.00 0.00 C ATOM 290 O ALA A 23 3.784 -8.509 -1.142 1.00 0.00 O ATOM 291 CB ALA A 23 2.553 -10.648 1.125 1.00 0.00 C ATOM 0 H ALA A 23 1.712 -12.229 -0.559 1.00 0.00 H new ATOM 0 HA ALA A 23 1.599 -9.443 -0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.935 -9.797 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.606 -10.973 1.555 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.272 -11.466 1.172 1.00 0.00 H new ATOM 297 N GLU A 24 4.575 -10.615 -1.189 1.00 0.00 N ATOM 298 CA GLU A 24 5.861 -10.235 -1.762 1.00 0.00 C ATOM 299 C GLU A 24 5.671 -9.308 -2.959 1.00 0.00 C ATOM 300 O GLU A 24 6.436 -8.364 -3.154 1.00 0.00 O ATOM 301 CB GLU A 24 6.643 -11.480 -2.187 1.00 0.00 C ATOM 302 CG GLU A 24 7.457 -12.100 -1.064 1.00 0.00 C ATOM 303 CD GLU A 24 8.788 -11.404 -0.856 1.00 0.00 C ATOM 304 OE1 GLU A 24 8.823 -10.157 -0.919 1.00 0.00 O ATOM 305 OE2 GLU A 24 9.795 -12.107 -0.630 1.00 0.00 O ATOM 0 H GLU A 24 4.469 -11.615 -1.016 1.00 0.00 H new ATOM 0 HA GLU A 24 6.427 -9.702 -0.998 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.945 -12.223 -2.572 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.312 -11.217 -3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.882 -12.061 -0.139 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.632 -13.153 -1.286 1.00 0.00 H new ATOM 312 N ALA A 25 4.645 -9.584 -3.758 1.00 0.00 N ATOM 313 CA ALA A 25 4.353 -8.775 -4.934 1.00 0.00 C ATOM 314 C ALA A 25 3.953 -7.357 -4.540 1.00 0.00 C ATOM 315 O ALA A 25 2.940 -7.151 -3.871 1.00 0.00 O ATOM 316 CB ALA A 25 3.254 -9.425 -5.762 1.00 0.00 C ATOM 0 H ALA A 25 4.002 -10.362 -3.612 1.00 0.00 H new ATOM 0 HA ALA A 25 5.259 -8.714 -5.537 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.046 -8.810 -6.637 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.578 -10.415 -6.083 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.350 -9.516 -5.160 1.00 0.00 H new ATOM 322 N PHE A 26 4.755 -6.383 -4.957 1.00 0.00 N ATOM 323 CA PHE A 26 4.485 -4.985 -4.645 1.00 0.00 C ATOM 324 C PHE A 26 3.109 -4.569 -5.158 1.00 0.00 C ATOM 325 O PHE A 26 2.337 -3.924 -4.448 1.00 0.00 O ATOM 326 CB PHE A 26 5.563 -4.087 -5.256 1.00 0.00 C ATOM 327 CG PHE A 26 5.977 -4.503 -6.639 1.00 0.00 C ATOM 328 CD1 PHE A 26 6.925 -5.497 -6.822 1.00 0.00 C ATOM 329 CD2 PHE A 26 5.418 -3.902 -7.755 1.00 0.00 C ATOM 330 CE1 PHE A 26 7.308 -5.882 -8.093 1.00 0.00 C ATOM 331 CE2 PHE A 26 5.797 -4.282 -9.028 1.00 0.00 C ATOM 332 CZ PHE A 26 6.742 -5.275 -9.198 1.00 0.00 C ATOM 0 H PHE A 26 5.597 -6.536 -5.512 1.00 0.00 H new ATOM 0 HA PHE A 26 4.499 -4.871 -3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.195 -3.062 -5.289 1.00 0.00 H new ATOM 0 HB3 PHE A 26 6.439 -4.091 -4.607 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.369 -5.976 -5.962 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.677 -3.127 -7.628 1.00 0.00 H new ATOM 0 HE1 PHE A 26 8.049 -6.657 -8.223 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.355 -3.803 -9.889 1.00 0.00 H new ATOM 0 HZ PHE A 26 7.038 -5.576 -10.192 1.00 0.00 H new ATOM 342 N LYS A 27 2.810 -4.942 -6.398 1.00 0.00 N ATOM 343 CA LYS A 27 1.528 -4.609 -7.009 1.00 0.00 C ATOM 344 C LYS A 27 0.879 -5.847 -7.619 1.00 0.00 C ATOM 345 O LYS A 27 1.467 -6.929 -7.628 1.00 0.00 O ATOM 346 CB LYS A 27 1.715 -3.536 -8.083 1.00 0.00 C ATOM 347 CG LYS A 27 2.326 -2.249 -7.557 1.00 0.00 C ATOM 348 CD LYS A 27 3.084 -1.507 -8.645 1.00 0.00 C ATOM 349 CE LYS A 27 2.141 -0.737 -9.556 1.00 0.00 C ATOM 350 NZ LYS A 27 1.410 -1.640 -10.488 1.00 0.00 N ATOM 0 H LYS A 27 3.438 -5.475 -7.000 1.00 0.00 H new ATOM 0 HA LYS A 27 0.871 -4.223 -6.229 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.351 -3.933 -8.875 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.748 -3.312 -8.533 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.540 -1.608 -7.158 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.001 -2.476 -6.732 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.795 -0.818 -8.189 1.00 0.00 H new ATOM 0 HD3 LYS A 27 3.663 -2.217 -9.236 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.424 -0.182 -8.951 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.708 -0.004 -10.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.318 -1.180 -11.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.937 -2.530 -10.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.464 -1.841 -10.106 1.00 0.00 H new ATOM 364 N CYS A 28 -0.337 -5.682 -8.130 1.00 0.00 N ATOM 365 CA CYS A 28 -1.066 -6.785 -8.744 1.00 0.00 C ATOM 366 C CYS A 28 -0.285 -7.364 -9.921 1.00 0.00 C ATOM 367 O CYS A 28 0.616 -6.722 -10.458 1.00 0.00 O ATOM 368 CB CYS A 28 -2.443 -6.314 -9.214 1.00 0.00 C ATOM 369 SG CYS A 28 -3.570 -7.666 -9.687 1.00 0.00 S ATOM 0 H CYS A 28 -0.838 -4.794 -8.131 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.193 -7.566 -7.995 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -2.907 -5.730 -8.419 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.316 -5.647 -10.066 1.00 0.00 H new ATOM 374 N MET A 29 -0.640 -8.583 -10.315 1.00 0.00 N ATOM 375 CA MET A 29 0.026 -9.249 -11.429 1.00 0.00 C ATOM 376 C MET A 29 -0.924 -9.414 -12.610 1.00 0.00 C ATOM 377 O MET A 29 -0.504 -9.382 -13.766 1.00 0.00 O ATOM 378 CB MET A 29 0.556 -10.615 -10.991 1.00 0.00 C ATOM 379 CG MET A 29 1.713 -11.119 -11.839 1.00 0.00 C ATOM 380 SD MET A 29 1.184 -11.685 -13.468 1.00 0.00 S ATOM 381 CE MET A 29 2.078 -10.550 -14.527 1.00 0.00 C ATOM 0 H MET A 29 -1.384 -9.129 -9.880 1.00 0.00 H new ATOM 0 HA MET A 29 0.864 -8.626 -11.744 1.00 0.00 H new ATOM 0 HB2 MET A 29 0.878 -10.554 -9.951 1.00 0.00 H new ATOM 0 HB3 MET A 29 -0.256 -11.341 -11.031 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.447 -10.322 -11.956 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.211 -11.937 -11.318 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.629 -10.549 -15.520 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.031 -9.546 -14.106 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.119 -10.864 -14.600 1.00 0.00 H new ATOM 391 N MET A 30 -2.207 -9.591 -12.312 1.00 0.00 N ATOM 392 CA MET A 30 -3.217 -9.760 -13.350 1.00 0.00 C ATOM 393 C MET A 30 -3.467 -8.447 -14.085 1.00 0.00 C ATOM 394 O MET A 30 -3.191 -8.330 -15.279 1.00 0.00 O ATOM 395 CB MET A 30 -4.523 -10.275 -12.742 1.00 0.00 C ATOM 396 CG MET A 30 -5.762 -9.843 -13.510 1.00 0.00 C ATOM 397 SD MET A 30 -5.795 -10.487 -15.194 1.00 0.00 S ATOM 398 CE MET A 30 -7.558 -10.666 -15.453 1.00 0.00 C ATOM 0 H MET A 30 -2.572 -9.621 -11.360 1.00 0.00 H new ATOM 0 HA MET A 30 -2.846 -10.492 -14.067 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.491 -11.364 -12.702 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.601 -9.921 -11.714 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.651 -10.182 -12.978 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.805 -8.754 -13.541 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.741 -11.056 -16.454 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.966 -11.356 -14.714 1.00 0.00 H new ATOM 0 HE3 MET A 30 -8.042 -9.695 -15.348 1.00 0.00 H new ATOM 408 N CYS A 31 -3.991 -7.462 -13.364 1.00 0.00 N ATOM 409 CA CYS A 31 -4.279 -6.157 -13.947 1.00 0.00 C ATOM 410 C CYS A 31 -3.093 -5.211 -13.777 1.00 0.00 C ATOM 411 O CYS A 31 -2.973 -4.215 -14.490 1.00 0.00 O ATOM 412 CB CYS A 31 -5.526 -5.550 -13.301 1.00 0.00 C ATOM 413 SG CYS A 31 -5.297 -5.056 -11.562 1.00 0.00 S ATOM 0 H CYS A 31 -4.225 -7.543 -12.374 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.461 -6.296 -15.013 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.833 -4.678 -13.878 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -6.340 -6.273 -13.358 1.00 0.00 H new ATOM 418 N ASP A 32 -2.220 -5.531 -12.828 1.00 0.00 N ATOM 419 CA ASP A 32 -1.043 -4.712 -12.564 1.00 0.00 C ATOM 420 C ASP A 32 -1.442 -3.360 -11.980 1.00 0.00 C ATOM 421 O ASP A 32 -0.794 -2.345 -12.239 1.00 0.00 O ATOM 422 CB ASP A 32 -0.238 -4.509 -13.848 1.00 0.00 C ATOM 423 CG ASP A 32 -0.164 -5.768 -14.690 1.00 0.00 C ATOM 424 OD1 ASP A 32 0.072 -6.853 -14.116 1.00 0.00 O ATOM 425 OD2 ASP A 32 -0.342 -5.670 -15.921 1.00 0.00 O ATOM 0 H ASP A 32 -2.305 -6.352 -12.229 1.00 0.00 H new ATOM 0 HA ASP A 32 -0.423 -5.234 -11.835 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.690 -3.709 -14.434 1.00 0.00 H new ATOM 0 HB3 ASP A 32 0.771 -4.186 -13.593 1.00 0.00 H new ATOM 430 N VAL A 33 -2.512 -3.353 -11.193 1.00 0.00 N ATOM 431 CA VAL A 33 -2.998 -2.126 -10.572 1.00 0.00 C ATOM 432 C VAL A 33 -2.344 -1.902 -9.213 1.00 0.00 C ATOM 433 O VAL A 33 -2.329 -2.794 -8.366 1.00 0.00 O ATOM 434 CB VAL A 33 -4.528 -2.154 -10.395 1.00 0.00 C ATOM 435 CG1 VAL A 33 -4.918 -3.099 -9.270 1.00 0.00 C ATOM 436 CG2 VAL A 33 -5.059 -0.752 -10.134 1.00 0.00 C ATOM 0 H VAL A 33 -3.060 -4.184 -10.970 1.00 0.00 H new ATOM 0 HA VAL A 33 -2.732 -1.306 -11.240 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.977 -2.522 -11.318 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.002 -3.106 -9.160 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -4.571 -4.106 -9.504 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -4.461 -2.764 -8.339 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -6.141 -0.790 -10.011 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.605 -0.354 -9.227 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.812 -0.107 -10.977 1.00 0.00 H new ATOM 446 N ARG A 34 -1.805 -0.703 -9.013 1.00 0.00 N ATOM 447 CA ARG A 34 -1.149 -0.361 -7.757 1.00 0.00 C ATOM 448 C ARG A 34 -2.091 -0.574 -6.576 1.00 0.00 C ATOM 449 O ARG A 34 -3.284 -0.279 -6.658 1.00 0.00 O ATOM 450 CB ARG A 34 -0.670 1.091 -7.786 1.00 0.00 C ATOM 451 CG ARG A 34 0.566 1.342 -6.938 1.00 0.00 C ATOM 452 CD ARG A 34 0.197 1.765 -5.525 1.00 0.00 C ATOM 453 NE ARG A 34 1.337 2.325 -4.805 1.00 0.00 N ATOM 454 CZ ARG A 34 1.891 3.495 -5.102 1.00 0.00 C ATOM 455 NH1 ARG A 34 1.411 4.225 -6.100 1.00 0.00 N ATOM 456 NH2 ARG A 34 2.927 3.938 -4.401 1.00 0.00 N ATOM 0 H ARG A 34 -1.810 0.047 -9.704 1.00 0.00 H new ATOM 0 HA ARG A 34 -0.288 -1.018 -7.635 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.456 1.374 -8.817 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.476 1.738 -7.439 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.173 0.437 -6.901 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.176 2.116 -7.403 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.604 2.503 -5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.189 0.905 -4.979 1.00 0.00 H new ATOM 0 HE ARG A 34 1.729 1.788 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.615 3.888 -6.641 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.838 5.123 -6.326 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.299 3.380 -3.633 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.351 4.837 -4.631 1.00 0.00 H new ATOM 470 N LYS A 35 -1.548 -1.087 -5.477 1.00 0.00 N ATOM 471 CA LYS A 35 -2.339 -1.339 -4.278 1.00 0.00 C ATOM 472 C LYS A 35 -1.933 -0.395 -3.151 1.00 0.00 C ATOM 473 O LYS A 35 -2.776 0.076 -2.389 1.00 0.00 O ATOM 474 CB LYS A 35 -2.171 -2.792 -3.827 1.00 0.00 C ATOM 475 CG LYS A 35 -0.938 -3.023 -2.970 1.00 0.00 C ATOM 476 CD LYS A 35 -1.024 -4.338 -2.213 1.00 0.00 C ATOM 477 CE LYS A 35 -1.759 -4.172 -0.891 1.00 0.00 C ATOM 478 NZ LYS A 35 -0.974 -3.363 0.082 1.00 0.00 N ATOM 0 H LYS A 35 -0.563 -1.337 -5.392 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.387 -1.159 -4.519 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.055 -3.094 -3.266 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.117 -3.433 -4.707 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.050 -3.023 -3.601 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.826 -2.201 -2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.537 -5.079 -2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.020 -4.719 -2.027 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.722 -3.693 -1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.965 -5.154 -0.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.309 -3.559 1.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.033 -3.612 0.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.097 -2.352 -0.128 1.00 0.00 H new ATOM 492 N GLY A 36 -0.635 -0.122 -3.051 1.00 0.00 N ATOM 493 CA GLY A 36 -0.141 0.765 -2.015 1.00 0.00 C ATOM 494 C GLY A 36 -0.857 2.102 -2.006 1.00 0.00 C ATOM 495 O GLY A 36 -0.493 3.015 -2.748 1.00 0.00 O ATOM 0 H GLY A 36 0.083 -0.500 -3.670 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -0.261 0.286 -1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 36 0.927 0.929 -2.160 1.00 0.00 H new ATOM 499 N THR A 37 -1.881 2.217 -1.166 1.00 0.00 N ATOM 500 CA THR A 37 -2.651 3.450 -1.066 1.00 0.00 C ATOM 501 C THR A 37 -1.737 4.669 -1.034 1.00 0.00 C ATOM 502 O THR A 37 -1.871 5.579 -1.852 1.00 0.00 O ATOM 503 CB THR A 37 -3.540 3.457 0.192 1.00 0.00 C ATOM 504 OG1 THR A 37 -2.738 3.248 1.360 1.00 0.00 O ATOM 505 CG2 THR A 37 -4.609 2.377 0.105 1.00 0.00 C ATOM 0 H THR A 37 -2.196 1.471 -0.545 1.00 0.00 H new ATOM 0 HA THR A 37 -3.285 3.498 -1.951 1.00 0.00 H new ATOM 0 HB THR A 37 -4.031 4.428 0.258 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.310 3.256 2.155 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.225 2.401 1.004 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.236 2.555 -0.769 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.133 1.400 0.017 1.00 0.00 H new ATOM 513 N SER A 38 -0.806 4.681 -0.085 1.00 0.00 N ATOM 514 CA SER A 38 0.129 5.791 0.054 1.00 0.00 C ATOM 515 C SER A 38 -0.616 7.111 0.226 1.00 0.00 C ATOM 516 O SER A 38 -0.253 8.125 -0.371 1.00 0.00 O ATOM 517 CB SER A 38 1.050 5.866 -1.165 1.00 0.00 C ATOM 518 OG SER A 38 2.176 5.021 -1.008 1.00 0.00 O ATOM 0 H SER A 38 -0.679 3.935 0.599 1.00 0.00 H new ATOM 0 HA SER A 38 0.732 5.616 0.945 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.498 5.578 -2.060 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.381 6.894 -1.312 1.00 0.00 H new ATOM 0 HG SER A 38 2.747 5.086 -1.802 1.00 0.00 H new ATOM 524 N THR A 39 -1.661 7.091 1.047 1.00 0.00 N ATOM 525 CA THR A 39 -2.459 8.284 1.298 1.00 0.00 C ATOM 526 C THR A 39 -1.840 9.139 2.398 1.00 0.00 C ATOM 527 O THR A 39 -1.269 8.616 3.356 1.00 0.00 O ATOM 528 CB THR A 39 -3.902 7.922 1.696 1.00 0.00 C ATOM 529 OG1 THR A 39 -4.458 7.008 0.744 1.00 0.00 O ATOM 530 CG2 THR A 39 -4.771 9.168 1.776 1.00 0.00 C ATOM 0 H THR A 39 -1.975 6.261 1.550 1.00 0.00 H new ATOM 0 HA THR A 39 -2.478 8.852 0.368 1.00 0.00 H new ATOM 0 HB THR A 39 -3.877 7.452 2.679 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.375 6.781 1.005 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.785 8.887 2.059 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.362 9.849 2.522 1.00 0.00 H new ATOM 0 HG23 THR A 39 -4.789 9.662 0.805 1.00 0.00 H new ATOM 538 N ARG A 40 -1.957 10.455 2.256 1.00 0.00 N ATOM 539 CA ARG A 40 -1.408 11.381 3.238 1.00 0.00 C ATOM 540 C ARG A 40 -2.496 11.874 4.188 1.00 0.00 C ATOM 541 O ARG A 40 -3.511 12.421 3.757 1.00 0.00 O ATOM 542 CB ARG A 40 -0.751 12.572 2.537 1.00 0.00 C ATOM 543 CG ARG A 40 0.696 12.324 2.144 1.00 0.00 C ATOM 544 CD ARG A 40 1.625 12.429 3.343 1.00 0.00 C ATOM 545 NE ARG A 40 1.717 13.797 3.847 1.00 0.00 N ATOM 546 CZ ARG A 40 2.672 14.215 4.670 1.00 0.00 C ATOM 547 NH1 ARG A 40 3.613 13.375 5.079 1.00 0.00 N ATOM 548 NH2 ARG A 40 2.688 15.475 5.084 1.00 0.00 N ATOM 0 H ARG A 40 -2.427 10.904 1.470 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.655 10.849 3.819 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.324 12.818 1.643 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.797 13.440 3.194 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.788 11.334 1.697 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.997 13.046 1.385 1.00 0.00 H new ATOM 0 HD2 ARG A 40 1.267 11.774 4.137 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.618 12.078 3.063 1.00 0.00 H new ATOM 0 HE ARG A 40 1.009 14.468 3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.604 12.406 4.762 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.345 13.698 5.711 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.966 16.124 4.770 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.422 15.795 5.716 1.00 0.00 H new ATOM 562 N LYS A 41 -2.277 11.676 5.484 1.00 0.00 N ATOM 563 CA LYS A 41 -3.237 12.100 6.496 1.00 0.00 C ATOM 564 C LYS A 41 -3.436 13.612 6.457 1.00 0.00 C ATOM 565 O LYS A 41 -2.530 14.373 6.117 1.00 0.00 O ATOM 566 CB LYS A 41 -2.764 11.673 7.887 1.00 0.00 C ATOM 567 CG LYS A 41 -2.930 10.187 8.156 1.00 0.00 C ATOM 568 CD LYS A 41 -4.370 9.838 8.489 1.00 0.00 C ATOM 569 CE LYS A 41 -4.702 10.160 9.938 1.00 0.00 C ATOM 570 NZ LYS A 41 -5.800 9.302 10.461 1.00 0.00 N ATOM 0 H LYS A 41 -1.442 11.224 5.858 1.00 0.00 H new ATOM 0 HA LYS A 41 -4.191 11.620 6.280 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.713 11.939 8.002 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.319 12.234 8.639 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.610 9.620 7.282 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.283 9.891 8.982 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -5.041 10.389 7.830 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -4.541 8.778 8.303 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.812 10.025 10.553 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.990 11.208 10.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -5.995 9.553 11.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -6.657 9.449 9.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.516 8.303 10.407 1.00 0.00 H new ATOM 584 N PRO A 42 -4.649 14.059 6.815 1.00 0.00 N ATOM 585 CA PRO A 42 -4.994 15.484 6.832 1.00 0.00 C ATOM 586 C PRO A 42 -4.279 16.241 7.945 1.00 0.00 C ATOM 587 O PRO A 42 -4.532 17.426 8.165 1.00 0.00 O ATOM 588 CB PRO A 42 -6.506 15.479 7.074 1.00 0.00 C ATOM 589 CG PRO A 42 -6.773 14.194 7.777 1.00 0.00 C ATOM 590 CD PRO A 42 -5.776 13.209 7.233 1.00 0.00 C ATOM 0 HA PRO A 42 -4.697 15.986 5.911 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -6.813 16.332 7.679 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -7.057 15.539 6.136 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -6.660 14.308 8.855 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -7.794 13.856 7.597 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -5.474 12.484 7.989 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -6.185 12.644 6.396 1.00 0.00 H new ATOM 598 N ARG A 43 -3.383 15.551 8.643 1.00 0.00 N ATOM 599 CA ARG A 43 -2.631 16.159 9.734 1.00 0.00 C ATOM 600 C ARG A 43 -1.962 17.452 9.278 1.00 0.00 C ATOM 601 O ARG A 43 -1.640 17.633 8.104 1.00 0.00 O ATOM 602 CB ARG A 43 -1.576 15.184 10.260 1.00 0.00 C ATOM 603 CG ARG A 43 -0.452 14.913 9.274 1.00 0.00 C ATOM 604 CD ARG A 43 0.593 13.979 9.864 1.00 0.00 C ATOM 605 NE ARG A 43 1.212 14.537 11.063 1.00 0.00 N ATOM 606 CZ ARG A 43 1.928 13.821 11.922 1.00 0.00 C ATOM 607 NH1 ARG A 43 2.116 12.525 11.715 1.00 0.00 N ATOM 608 NH2 ARG A 43 2.459 14.401 12.991 1.00 0.00 N ATOM 0 H ARG A 43 -3.160 14.570 8.472 1.00 0.00 H new ATOM 0 HA ARG A 43 -3.330 16.395 10.537 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.151 15.583 11.181 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.060 14.241 10.515 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -0.862 14.474 8.365 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.019 15.854 8.989 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.129 13.023 10.107 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.363 13.779 9.118 1.00 0.00 H new ATOM 0 HE ARG A 43 1.088 15.532 11.251 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.710 12.076 10.894 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.666 11.977 12.377 1.00 0.00 H new ATOM 0 HH21 ARG A 43 2.317 15.398 13.154 1.00 0.00 H new ATOM 0 HH22 ARG A 43 3.009 13.850 13.650 1.00 0.00 H new ATOM 622 N PRO A 44 -1.748 18.374 10.228 1.00 0.00 N ATOM 623 CA PRO A 44 -1.115 19.667 9.949 1.00 0.00 C ATOM 624 C PRO A 44 0.366 19.527 9.613 1.00 0.00 C ATOM 625 O PRO A 44 1.001 18.532 9.963 1.00 0.00 O ATOM 626 CB PRO A 44 -1.296 20.441 11.257 1.00 0.00 C ATOM 627 CG PRO A 44 -1.415 19.390 12.305 1.00 0.00 C ATOM 628 CD PRO A 44 -2.106 18.226 11.649 1.00 0.00 C ATOM 0 HA PRO A 44 -1.558 20.159 9.083 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -0.447 21.098 11.449 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.185 21.071 11.225 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.433 19.100 12.680 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.988 19.753 13.158 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.761 17.274 12.053 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.185 18.263 11.798 1.00 0.00 H new ATOM 636 N VAL A 45 0.911 20.530 8.931 1.00 0.00 N ATOM 637 CA VAL A 45 2.318 20.519 8.550 1.00 0.00 C ATOM 638 C VAL A 45 2.898 21.929 8.548 1.00 0.00 C ATOM 639 O VAL A 45 2.263 22.871 8.075 1.00 0.00 O ATOM 640 CB VAL A 45 2.517 19.892 7.157 1.00 0.00 C ATOM 641 CG1 VAL A 45 1.825 20.728 6.091 1.00 0.00 C ATOM 642 CG2 VAL A 45 3.999 19.740 6.848 1.00 0.00 C ATOM 0 H VAL A 45 0.399 21.360 8.631 1.00 0.00 H new ATOM 0 HA VAL A 45 2.842 19.915 9.291 1.00 0.00 H new ATOM 0 HB VAL A 45 2.065 18.900 7.157 1.00 0.00 H new ATOM 0 HG11 VAL A 45 1.977 20.270 5.114 1.00 0.00 H new ATOM 0 HG12 VAL A 45 0.758 20.780 6.306 1.00 0.00 H new ATOM 0 HG13 VAL A 45 2.244 21.734 6.089 1.00 0.00 H new ATOM 0 HG21 VAL A 45 4.121 19.296 5.860 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.477 20.719 6.867 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.462 19.096 7.595 1.00 0.00 H new ATOM 652 N SER A 46 4.108 22.066 9.079 1.00 0.00 N ATOM 653 CA SER A 46 4.774 23.362 9.142 1.00 0.00 C ATOM 654 C SER A 46 6.241 23.239 8.743 1.00 0.00 C ATOM 655 O SER A 46 6.785 22.138 8.670 1.00 0.00 O ATOM 656 CB SER A 46 4.664 23.947 10.552 1.00 0.00 C ATOM 657 OG SER A 46 5.417 23.185 11.480 1.00 0.00 O ATOM 0 H SER A 46 4.648 21.295 9.472 1.00 0.00 H new ATOM 0 HA SER A 46 4.280 24.032 8.439 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.019 24.978 10.550 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.618 23.970 10.859 1.00 0.00 H new ATOM 0 HG SER A 46 5.332 23.580 12.373 1.00 0.00 H new ATOM 663 N GLN A 47 6.874 24.379 8.485 1.00 0.00 N ATOM 664 CA GLN A 47 8.278 24.400 8.092 1.00 0.00 C ATOM 665 C GLN A 47 9.160 23.814 9.190 1.00 0.00 C ATOM 666 O GLN A 47 9.092 24.236 10.344 1.00 0.00 O ATOM 667 CB GLN A 47 8.720 25.830 7.775 1.00 0.00 C ATOM 668 CG GLN A 47 9.941 25.903 6.873 1.00 0.00 C ATOM 669 CD GLN A 47 11.230 25.592 7.608 1.00 0.00 C ATOM 670 OE1 GLN A 47 11.415 25.994 8.758 1.00 0.00 O ATOM 671 NE2 GLN A 47 12.130 24.873 6.948 1.00 0.00 N ATOM 0 H GLN A 47 6.437 25.299 8.541 1.00 0.00 H new ATOM 0 HA GLN A 47 8.388 23.787 7.197 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.895 26.359 7.299 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.936 26.350 8.708 1.00 0.00 H new ATOM 0 HG2 GLN A 47 9.820 25.202 6.047 1.00 0.00 H new ATOM 0 HG3 GLN A 47 10.007 26.900 6.438 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.935 24.561 5.997 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.016 24.633 7.392 1.00 0.00 H new ATOM 680 N SER A 48 9.986 22.840 8.822 1.00 0.00 N ATOM 681 CA SER A 48 10.879 22.194 9.777 1.00 0.00 C ATOM 682 C SER A 48 12.013 23.131 10.181 1.00 0.00 C ATOM 683 O SER A 48 12.909 23.417 9.388 1.00 0.00 O ATOM 684 CB SER A 48 11.453 20.907 9.181 1.00 0.00 C ATOM 685 OG SER A 48 12.317 21.190 8.094 1.00 0.00 O ATOM 0 H SER A 48 10.055 22.481 7.870 1.00 0.00 H new ATOM 0 HA SER A 48 10.301 21.947 10.667 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.998 20.358 9.949 1.00 0.00 H new ATOM 0 HB3 SER A 48 10.640 20.264 8.845 1.00 0.00 H new ATOM 0 HG SER A 48 12.639 22.113 8.164 1.00 0.00 H new ATOM 691 N GLY A 49 11.967 23.605 11.422 1.00 0.00 N ATOM 692 CA GLY A 49 12.995 24.505 11.911 1.00 0.00 C ATOM 693 C GLY A 49 13.806 23.900 13.040 1.00 0.00 C ATOM 694 O GLY A 49 13.881 22.680 13.195 1.00 0.00 O ATOM 0 H GLY A 49 11.236 23.382 12.098 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.662 24.770 11.090 1.00 0.00 H new ATOM 0 HA3 GLY A 49 12.531 25.429 12.256 1.00 0.00 H new ATOM 698 N PRO A 50 14.433 24.763 13.852 1.00 0.00 N ATOM 699 CA PRO A 50 15.255 24.329 14.986 1.00 0.00 C ATOM 700 C PRO A 50 14.420 23.726 16.110 1.00 0.00 C ATOM 701 O PRO A 50 13.609 24.414 16.731 1.00 0.00 O ATOM 702 CB PRO A 50 15.926 25.623 15.453 1.00 0.00 C ATOM 703 CG PRO A 50 15.006 26.708 15.012 1.00 0.00 C ATOM 704 CD PRO A 50 14.388 26.230 13.727 1.00 0.00 C ATOM 0 HA PRO A 50 15.958 23.546 14.704 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.059 25.632 16.535 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.915 25.738 15.010 1.00 0.00 H new ATOM 0 HG2 PRO A 50 14.241 26.901 15.765 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.548 27.642 14.861 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.366 26.592 13.613 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.948 26.577 12.858 1.00 0.00 H new ATOM 712 N SER A 51 14.624 22.438 16.368 1.00 0.00 N ATOM 713 CA SER A 51 13.887 21.742 17.416 1.00 0.00 C ATOM 714 C SER A 51 14.076 22.433 18.763 1.00 0.00 C ATOM 715 O SER A 51 13.118 22.632 19.510 1.00 0.00 O ATOM 716 CB SER A 51 14.344 20.285 17.508 1.00 0.00 C ATOM 717 OG SER A 51 13.349 19.475 18.109 1.00 0.00 O ATOM 0 H SER A 51 15.294 21.855 15.865 1.00 0.00 H new ATOM 0 HA SER A 51 12.828 21.767 17.160 1.00 0.00 H new ATOM 0 HB2 SER A 51 14.571 19.908 16.511 1.00 0.00 H new ATOM 0 HB3 SER A 51 15.265 20.225 18.088 1.00 0.00 H new ATOM 0 HG SER A 51 13.665 18.548 18.154 1.00 0.00 H new ATOM 723 N SER A 52 15.318 22.796 19.066 1.00 0.00 N ATOM 724 CA SER A 52 15.634 23.461 20.324 1.00 0.00 C ATOM 725 C SER A 52 15.583 24.978 20.165 1.00 0.00 C ATOM 726 O SER A 52 16.126 25.531 19.210 1.00 0.00 O ATOM 727 CB SER A 52 17.019 23.035 20.817 1.00 0.00 C ATOM 728 OG SER A 52 18.026 23.412 19.895 1.00 0.00 O ATOM 0 H SER A 52 16.122 22.641 18.457 1.00 0.00 H new ATOM 0 HA SER A 52 14.887 23.165 21.060 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.220 23.491 21.786 1.00 0.00 H new ATOM 0 HB3 SER A 52 17.040 21.955 20.962 1.00 0.00 H new ATOM 0 HG SER A 52 18.901 23.130 20.233 1.00 0.00 H new ATOM 734 N GLY A 53 14.926 25.644 21.110 1.00 0.00 N ATOM 735 CA GLY A 53 14.816 27.090 21.057 1.00 0.00 C ATOM 736 C GLY A 53 16.154 27.766 20.831 1.00 0.00 C ATOM 737 O GLY A 53 17.169 27.258 21.306 1.00 0.00 O ATOM 0 H GLY A 53 14.468 25.208 21.911 1.00 0.00 H new ATOM 0 HA2 GLY A 53 14.131 27.370 20.256 1.00 0.00 H new ATOM 0 HA3 GLY A 53 14.382 27.453 21.989 1.00 0.00 H new TER 741 GLY A 53 HETATM 742 ZN ZN A 201 -5.692 -6.750 -10.133 1.00 0.00 ZN