USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 262 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 39 ARG C :(NH2R) USER MOD Set 1.1: A 9 LYS NZ :NH3+ -141:sc= 1.03 (180deg=0.107) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0.86 USER MOD Single : A 1 CYS N :NH3+ 180:sc= -0.183 (180deg=-0.183) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= -0.52 USER MOD Single : A 25 ASN : amide:sc= -1.05 K(o=-1.1,f=-11!) USER MOD Single : A 33 TYR OH : rot -130:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.651 2.764 1.162 1.00 64.32 N ATOM 2 CA CYS A 1 -3.634 2.514 2.132 1.00 32.33 C ATOM 3 C CYS A 1 -2.820 3.754 2.041 1.00 25.21 C ATOM 4 O CYS A 1 -1.932 3.877 1.199 1.00 20.35 O ATOM 5 CB CYS A 1 -2.796 1.285 1.810 1.00 64.21 C ATOM 6 SG CYS A 1 -1.597 0.849 3.109 1.00 31.13 S ATOM 0 H3 CYS A 1 -5.302 1.954 1.125 1.00 64.32 H new ATOM 0 HA CYS A 1 -4.036 2.304 3.123 1.00 32.33 H new ATOM 0 HB2 CYS A 1 -3.461 0.437 1.644 1.00 64.21 H new ATOM 0 HB3 CYS A 1 -2.259 1.457 0.877 1.00 64.21 H new ATOM 11 N GLU A 2 -3.179 4.714 2.821 1.00 52.10 N ATOM 12 CA GLU A 2 -2.725 6.034 2.575 1.00 30.41 C ATOM 13 C GLU A 2 -2.320 6.735 3.841 1.00 52.23 C ATOM 14 O GLU A 2 -2.750 6.386 4.930 1.00 54.24 O ATOM 15 CB GLU A 2 -3.870 6.763 1.853 1.00 12.23 C ATOM 16 CG GLU A 2 -3.617 8.184 1.407 1.00 53.31 C ATOM 17 CD GLU A 2 -4.747 8.680 0.549 1.00 44.10 C ATOM 18 OE1 GLU A 2 -4.738 8.382 -0.668 1.00 55.11 O ATOM 19 OE2 GLU A 2 -5.664 9.357 1.063 1.00 61.03 O1- ATOM 0 H GLU A 2 -3.786 4.608 3.634 1.00 52.10 H new ATOM 0 HA GLU A 2 -1.827 6.023 1.958 1.00 30.41 H new ATOM 0 HB2 GLU A 2 -4.141 6.177 0.975 1.00 12.23 H new ATOM 0 HB3 GLU A 2 -4.737 6.767 2.514 1.00 12.23 H new ATOM 0 HG2 GLU A 2 -3.505 8.829 2.278 1.00 53.31 H new ATOM 0 HG3 GLU A 2 -2.681 8.235 0.850 1.00 53.31 H new ATOM 26 N ALA A 3 -1.460 7.687 3.663 1.00 14.53 N ATOM 27 CA ALA A 3 -0.973 8.564 4.671 1.00 30.22 C ATOM 28 C ALA A 3 -0.413 9.739 3.922 1.00 41.45 C ATOM 29 O ALA A 3 0.281 9.557 2.912 1.00 43.31 O ATOM 30 CB ALA A 3 0.089 7.892 5.523 1.00 71.13 C ATOM 0 H ALA A 3 -1.055 7.882 2.747 1.00 14.53 H new ATOM 0 HA ALA A 3 -1.758 8.862 5.366 1.00 30.22 H new ATOM 0 HB1 ALA A 3 0.440 8.589 6.284 1.00 71.13 H new ATOM 0 HB2 ALA A 3 -0.335 7.012 6.006 1.00 71.13 H new ATOM 0 HB3 ALA A 3 0.926 7.592 4.892 1.00 71.13 H new ATOM 36 N ILE A 4 -0.751 10.913 4.335 1.00 60.24 N ATOM 37 CA ILE A 4 -0.364 12.104 3.603 1.00 73.34 C ATOM 38 C ILE A 4 0.904 12.734 4.185 1.00 3.14 C ATOM 39 O ILE A 4 1.643 13.433 3.485 1.00 30.35 O ATOM 40 CB ILE A 4 -1.539 13.140 3.541 1.00 62.41 C ATOM 41 CG1 ILE A 4 -2.802 12.499 2.926 1.00 13.52 C ATOM 42 CG2 ILE A 4 -1.154 14.384 2.745 1.00 4.33 C ATOM 43 CD1 ILE A 4 -2.630 12.005 1.497 1.00 41.30 C ATOM 0 H ILE A 4 -1.297 11.090 5.178 1.00 60.24 H new ATOM 0 HA ILE A 4 -0.137 11.800 2.581 1.00 73.34 H new ATOM 0 HB ILE A 4 -1.753 13.444 4.566 1.00 62.41 H new ATOM 0 HG12 ILE A 4 -3.110 11.661 3.552 1.00 13.52 H new ATOM 0 HG13 ILE A 4 -3.612 13.228 2.949 1.00 13.52 H new ATOM 0 HG21 ILE A 4 -1.994 15.078 2.725 1.00 4.33 H new ATOM 0 HG22 ILE A 4 -0.297 14.866 3.215 1.00 4.33 H new ATOM 0 HG23 ILE A 4 -0.895 14.098 1.725 1.00 4.33 H new ATOM 0 HD11 ILE A 4 -3.566 11.570 1.147 1.00 41.30 H new ATOM 0 HD12 ILE A 4 -2.355 12.841 0.854 1.00 41.30 H new ATOM 0 HD13 ILE A 4 -1.845 11.249 1.465 1.00 41.30 H new ATOM 55 N TYR A 5 1.214 12.421 5.415 1.00 44.34 N ATOM 56 CA TYR A 5 2.371 13.029 6.037 1.00 42.33 C ATOM 57 C TYR A 5 3.598 12.182 5.730 1.00 71.31 C ATOM 58 O TYR A 5 4.664 12.704 5.401 1.00 44.25 O ATOM 59 CB TYR A 5 2.158 13.147 7.545 1.00 73.33 C ATOM 60 CG TYR A 5 3.079 14.127 8.227 1.00 51.14 C ATOM 61 CD1 TYR A 5 2.727 15.461 8.325 1.00 13.54 C ATOM 62 CD2 TYR A 5 4.288 13.730 8.774 1.00 20.53 C ATOM 63 CE1 TYR A 5 3.542 16.371 8.946 1.00 64.43 C ATOM 64 CE2 TYR A 5 5.115 14.637 9.399 1.00 53.13 C ATOM 65 CZ TYR A 5 4.736 15.956 9.483 1.00 5.23 C ATOM 66 OH TYR A 5 5.554 16.865 10.104 1.00 2.44 O ATOM 0 H TYR A 5 0.698 11.764 6.000 1.00 44.34 H new ATOM 0 HA TYR A 5 2.519 14.033 5.640 1.00 42.33 H new ATOM 0 HB2 TYR A 5 1.126 13.445 7.732 1.00 73.33 H new ATOM 0 HB3 TYR A 5 2.293 12.164 7.997 1.00 73.33 H new ATOM 0 HD1 TYR A 5 1.790 15.793 7.903 1.00 13.54 H new ATOM 0 HD2 TYR A 5 4.587 12.694 8.710 1.00 20.53 H new ATOM 0 HE1 TYR A 5 3.247 17.408 9.013 1.00 64.43 H new ATOM 0 HE2 TYR A 5 6.055 14.314 9.821 1.00 53.13 H new ATOM 0 HH TYR A 5 6.359 16.411 10.430 1.00 2.44 H new ATOM 76 N ALA A 6 3.424 10.884 5.799 1.00 41.41 N ATOM 77 CA ALA A 6 4.472 9.937 5.470 1.00 12.12 C ATOM 78 C ALA A 6 3.840 8.663 4.956 1.00 64.25 C ATOM 79 O ALA A 6 3.293 7.880 5.727 1.00 74.10 O ATOM 80 CB ALA A 6 5.354 9.650 6.682 1.00 72.31 C ATOM 0 H ALA A 6 2.547 10.449 6.086 1.00 41.41 H new ATOM 0 HA ALA A 6 5.110 10.365 4.697 1.00 12.12 H new ATOM 0 HB1 ALA A 6 6.131 8.937 6.406 1.00 72.31 H new ATOM 0 HB2 ALA A 6 5.816 10.576 7.023 1.00 72.31 H new ATOM 0 HB3 ALA A 6 4.746 9.231 7.484 1.00 72.31 H new ATOM 86 N ALA A 7 3.868 8.476 3.661 1.00 54.24 N ATOM 87 CA ALA A 7 3.250 7.323 3.048 1.00 23.41 C ATOM 88 C ALA A 7 4.152 6.103 3.182 1.00 22.44 C ATOM 89 O ALA A 7 5.369 6.202 2.964 1.00 50.45 O ATOM 90 CB ALA A 7 2.917 7.602 1.587 1.00 2.15 C ATOM 0 H ALA A 7 4.317 9.113 3.003 1.00 54.24 H new ATOM 0 HA ALA A 7 2.316 7.113 3.568 1.00 23.41 H new ATOM 0 HB1 ALA A 7 2.453 6.721 1.145 1.00 2.15 H new ATOM 0 HB2 ALA A 7 2.228 8.445 1.525 1.00 2.15 H new ATOM 0 HB3 ALA A 7 3.832 7.841 1.044 1.00 2.15 H new ATOM 96 N PRO A 8 3.585 4.949 3.572 1.00 21.41 N ATOM 97 CA PRO A 8 4.347 3.709 3.746 1.00 2.02 C ATOM 98 C PRO A 8 5.029 3.261 2.452 1.00 52.54 C ATOM 99 O PRO A 8 4.367 3.021 1.438 1.00 64.20 O ATOM 100 CB PRO A 8 3.288 2.675 4.173 1.00 23.33 C ATOM 101 CG PRO A 8 1.975 3.278 3.797 1.00 31.44 C ATOM 102 CD PRO A 8 2.157 4.760 3.887 1.00 33.33 C ATOM 0 HA PRO A 8 5.151 3.834 4.472 1.00 2.02 H new ATOM 0 HB2 PRO A 8 3.442 1.722 3.667 1.00 23.33 H new ATOM 0 HB3 PRO A 8 3.339 2.479 5.244 1.00 23.33 H new ATOM 0 HG2 PRO A 8 1.685 2.982 2.789 1.00 31.44 H new ATOM 0 HG3 PRO A 8 1.185 2.941 4.468 1.00 31.44 H new ATOM 0 HD2 PRO A 8 1.516 5.287 3.180 1.00 33.33 H new ATOM 0 HD3 PRO A 8 1.912 5.135 4.880 1.00 33.33 H new ATOM 110 N LYS A 9 6.335 3.180 2.490 1.00 3.43 N ATOM 111 CA LYS A 9 7.129 2.743 1.362 1.00 11.44 C ATOM 112 C LYS A 9 7.290 1.236 1.443 1.00 13.03 C ATOM 113 O LYS A 9 7.162 0.648 2.532 1.00 45.25 O ATOM 114 CB LYS A 9 8.515 3.403 1.399 1.00 23.11 C ATOM 115 CG LYS A 9 8.514 4.921 1.281 1.00 45.04 C ATOM 116 CD LYS A 9 9.934 5.469 1.349 1.00 3.35 C ATOM 117 CE LYS A 9 9.992 6.980 1.130 1.00 61.31 C ATOM 118 NZ LYS A 9 9.591 7.376 -0.242 1.00 51.33 N1+ ATOM 0 H LYS A 9 6.887 3.418 3.314 1.00 3.43 H new ATOM 0 HA LYS A 9 6.631 3.026 0.434 1.00 11.44 H new ATOM 0 HB2 LYS A 9 9.006 3.128 2.332 1.00 23.11 H new ATOM 0 HB3 LYS A 9 9.117 2.992 0.589 1.00 23.11 H new ATOM 0 HG2 LYS A 9 8.050 5.217 0.340 1.00 45.04 H new ATOM 0 HG3 LYS A 9 7.914 5.352 2.082 1.00 45.04 H new ATOM 0 HD2 LYS A 9 10.366 5.230 2.321 1.00 3.35 H new ATOM 0 HD3 LYS A 9 10.547 4.973 0.597 1.00 3.35 H new ATOM 0 HE2 LYS A 9 9.340 7.473 1.851 1.00 61.31 H new ATOM 0 HE3 LYS A 9 11.005 7.332 1.324 1.00 61.31 H new ATOM 0 HZ1 LYS A 9 10.201 8.151 -0.572 1.00 51.33 H new ATOM 0 HZ2 LYS A 9 9.690 6.562 -0.881 1.00 51.33 H new ATOM 0 HZ3 LYS A 9 8.601 7.694 -0.236 1.00 51.33 H new ATOM 132 N CYS A 10 7.570 0.607 0.344 1.00 41.23 N ATOM 133 CA CYS A 10 7.731 -0.819 0.342 1.00 52.12 C ATOM 134 C CYS A 10 8.923 -1.241 -0.490 1.00 5.52 C ATOM 135 O CYS A 10 9.254 -0.615 -1.511 1.00 54.31 O ATOM 136 CB CYS A 10 6.466 -1.492 -0.191 1.00 24.24 C ATOM 137 SG CYS A 10 6.021 -1.000 -1.893 1.00 61.52 S ATOM 0 H CYS A 10 7.692 1.055 -0.564 1.00 41.23 H new ATOM 0 HA CYS A 10 7.906 -1.134 1.371 1.00 52.12 H new ATOM 0 HB2 CYS A 10 6.602 -2.573 -0.160 1.00 24.24 H new ATOM 0 HB3 CYS A 10 5.634 -1.256 0.473 1.00 24.24 H new ATOM 142 N ARG A 11 9.613 -2.235 -0.018 1.00 32.35 N ATOM 143 CA ARG A 11 10.659 -2.884 -0.763 1.00 21.42 C ATOM 144 C ARG A 11 10.127 -4.239 -1.165 1.00 44.32 C ATOM 145 O ARG A 11 10.446 -4.779 -2.228 1.00 1.21 O ATOM 146 CB ARG A 11 11.914 -3.020 0.088 1.00 31.05 C ATOM 147 CG ARG A 11 12.484 -1.690 0.506 1.00 43.33 C ATOM 148 CD ARG A 11 13.741 -1.838 1.325 1.00 1.44 C ATOM 149 NE ARG A 11 14.245 -0.526 1.720 1.00 60.33 N ATOM 150 CZ ARG A 11 15.189 -0.294 2.630 1.00 44.42 C ATOM 151 NH1 ARG A 11 15.753 -1.301 3.288 1.00 72.41 N1+ ATOM 152 NH2 ARG A 11 15.549 0.961 2.891 1.00 45.22 N ATOM 0 H ARG A 11 9.465 -2.628 0.912 1.00 32.35 H new ATOM 0 HA ARG A 11 10.936 -2.303 -1.643 1.00 21.42 H new ATOM 0 HB2 ARG A 11 11.682 -3.606 0.977 1.00 31.05 H new ATOM 0 HB3 ARG A 11 12.668 -3.574 -0.471 1.00 31.05 H new ATOM 0 HG2 ARG A 11 12.699 -1.094 -0.381 1.00 43.33 H new ATOM 0 HG3 ARG A 11 11.739 -1.143 1.084 1.00 43.33 H new ATOM 0 HD2 ARG A 11 13.537 -2.439 2.211 1.00 1.44 H new ATOM 0 HD3 ARG A 11 14.499 -2.368 0.748 1.00 1.44 H new ATOM 0 HE ARG A 11 13.837 0.286 1.257 1.00 60.33 H new ATOM 0 HH11 ARG A 11 15.464 -2.260 3.098 1.00 72.41 H new ATOM 0 HH12 ARG A 11 16.475 -1.115 3.984 1.00 72.41 H new ATOM 0 HH21 ARG A 11 15.103 1.733 2.396 1.00 45.22 H new ATOM 0 HH22 ARG A 11 16.271 1.150 3.586 1.00 45.22 H new ATOM 166 N ARG A 12 9.302 -4.758 -0.296 1.00 41.21 N ATOM 167 CA ARG A 12 8.569 -5.965 -0.485 1.00 51.42 C ATOM 168 C ARG A 12 7.196 -5.780 0.065 1.00 53.42 C ATOM 169 O ARG A 12 6.960 -4.897 0.888 1.00 43.24 O ATOM 170 CB ARG A 12 9.222 -7.210 0.151 1.00 41.33 C ATOM 171 CG ARG A 12 9.569 -7.145 1.637 1.00 43.53 C ATOM 172 CD ARG A 12 10.753 -6.271 1.962 1.00 31.41 C ATOM 173 NE ARG A 12 11.973 -6.704 1.307 1.00 64.21 N ATOM 174 CZ ARG A 12 13.195 -6.261 1.633 1.00 23.10 C ATOM 175 NH1 ARG A 12 13.340 -5.399 2.635 1.00 71.12 N1+ ATOM 176 NH2 ARG A 12 14.263 -6.700 0.979 1.00 14.54 N ATOM 0 H ARG A 12 9.119 -4.322 0.608 1.00 41.21 H new ATOM 0 HA ARG A 12 8.550 -6.158 -1.558 1.00 51.42 H new ATOM 0 HB2 ARG A 12 8.551 -8.056 -0.001 1.00 41.33 H new ATOM 0 HB3 ARG A 12 10.138 -7.427 -0.399 1.00 41.33 H new ATOM 0 HG2 ARG A 12 8.701 -6.778 2.185 1.00 43.53 H new ATOM 0 HG3 ARG A 12 9.769 -8.155 1.996 1.00 43.53 H new ATOM 0 HD2 ARG A 12 10.533 -5.245 1.666 1.00 31.41 H new ATOM 0 HD3 ARG A 12 10.908 -6.265 3.041 1.00 31.41 H new ATOM 0 HE ARG A 12 11.896 -7.387 0.553 1.00 64.21 H new ATOM 0 HH11 ARG A 12 12.522 -5.077 3.153 1.00 71.12 H new ATOM 0 HH12 ARG A 12 14.269 -5.060 2.886 1.00 71.12 H new ATOM 0 HH21 ARG A 12 14.156 -7.378 0.224 1.00 14.54 H new ATOM 0 HH22 ARG A 12 15.191 -6.360 1.231 1.00 14.54 H new ATOM 190 N ASP A 13 6.311 -6.623 -0.351 1.00 54.22 N ATOM 191 CA ASP A 13 4.925 -6.572 0.031 1.00 41.42 C ATOM 192 C ASP A 13 4.745 -6.764 1.509 1.00 1.31 C ATOM 193 O ASP A 13 3.839 -6.200 2.116 1.00 40.45 O ATOM 194 CB ASP A 13 4.154 -7.619 -0.726 1.00 43.20 C ATOM 195 CG ASP A 13 3.887 -7.245 -2.159 1.00 31.34 C ATOM 196 OD1 ASP A 13 4.727 -7.546 -3.037 1.00 35.45 O1- ATOM 197 OD2 ASP A 13 2.855 -6.638 -2.444 1.00 72.34 O ATOM 0 H ASP A 13 6.531 -7.392 -0.985 1.00 54.22 H new ATOM 0 HA ASP A 13 4.543 -5.582 -0.218 1.00 41.42 H new ATOM 0 HB2 ASP A 13 4.708 -8.557 -0.700 1.00 43.20 H new ATOM 0 HB3 ASP A 13 3.204 -7.796 -0.221 1.00 43.20 H new ATOM 202 N SER A 14 5.644 -7.499 2.100 1.00 22.23 N ATOM 203 CA SER A 14 5.589 -7.771 3.519 1.00 62.51 C ATOM 204 C SER A 14 5.883 -6.532 4.366 1.00 21.30 C ATOM 205 O SER A 14 5.605 -6.507 5.573 1.00 25.34 O ATOM 206 CB SER A 14 6.498 -8.915 3.859 1.00 34.34 C ATOM 207 OG SER A 14 7.742 -8.776 3.224 1.00 10.41 O ATOM 0 H SER A 14 6.435 -7.928 1.619 1.00 22.23 H new ATOM 0 HA SER A 14 4.567 -8.059 3.765 1.00 62.51 H new ATOM 0 HB2 SER A 14 6.640 -8.962 4.939 1.00 34.34 H new ATOM 0 HB3 SER A 14 6.035 -9.854 3.557 1.00 34.34 H new ATOM 0 HG SER A 14 8.317 -9.533 3.462 1.00 10.41 H new ATOM 213 N ASP A 15 6.447 -5.507 3.733 1.00 52.51 N ATOM 214 CA ASP A 15 6.659 -4.198 4.422 1.00 33.42 C ATOM 215 C ASP A 15 5.332 -3.536 4.691 1.00 55.22 C ATOM 216 O ASP A 15 5.207 -2.670 5.571 1.00 25.34 O ATOM 217 CB ASP A 15 7.468 -3.187 3.594 1.00 24.23 C ATOM 218 CG ASP A 15 8.895 -3.538 3.375 1.00 20.42 C ATOM 219 OD1 ASP A 15 9.665 -3.600 4.347 1.00 25.34 O1- ATOM 220 OD2 ASP A 15 9.286 -3.717 2.228 1.00 24.30 O ATOM 0 H ASP A 15 6.766 -5.535 2.765 1.00 52.51 H new ATOM 0 HA ASP A 15 7.208 -4.443 5.331 1.00 33.42 H new ATOM 0 HB2 ASP A 15 6.987 -3.071 2.623 1.00 24.23 H new ATOM 0 HB3 ASP A 15 7.422 -2.218 4.090 1.00 24.23 H new ATOM 225 N CYS A 16 4.354 -3.922 3.930 1.00 61.41 N ATOM 226 CA CYS A 16 3.070 -3.318 3.970 1.00 44.32 C ATOM 227 C CYS A 16 2.161 -4.005 4.980 1.00 54.23 C ATOM 228 O CYS A 16 1.958 -5.220 4.919 1.00 1.44 O ATOM 229 CB CYS A 16 2.489 -3.366 2.579 1.00 55.51 C ATOM 230 SG CYS A 16 3.561 -2.566 1.346 1.00 43.14 S ATOM 0 H CYS A 16 4.434 -4.681 3.253 1.00 61.41 H new ATOM 0 HA CYS A 16 3.159 -2.282 4.297 1.00 44.32 H new ATOM 0 HB2 CYS A 16 2.325 -4.405 2.293 1.00 55.51 H new ATOM 0 HB3 CYS A 16 1.514 -2.878 2.579 1.00 55.51 H new ATOM 235 N PRO A 17 1.625 -3.234 5.943 1.00 34.23 N ATOM 236 CA PRO A 17 0.731 -3.755 6.972 1.00 34.45 C ATOM 237 C PRO A 17 -0.719 -3.849 6.482 1.00 73.21 C ATOM 238 O PRO A 17 -1.026 -3.491 5.341 1.00 31.21 O ATOM 239 CB PRO A 17 0.839 -2.702 8.068 1.00 15.22 C ATOM 240 CG PRO A 17 1.061 -1.424 7.337 1.00 24.13 C ATOM 241 CD PRO A 17 1.857 -1.776 6.108 1.00 32.23 C ATOM 0 HA PRO A 17 0.999 -4.764 7.284 1.00 34.45 H new ATOM 0 HB2 PRO A 17 -0.068 -2.662 8.671 1.00 15.22 H new ATOM 0 HB3 PRO A 17 1.663 -2.919 8.747 1.00 15.22 H new ATOM 0 HG2 PRO A 17 0.112 -0.960 7.067 1.00 24.13 H new ATOM 0 HG3 PRO A 17 1.600 -0.709 7.958 1.00 24.13 H new ATOM 0 HD2 PRO A 17 1.517 -1.216 5.237 1.00 32.23 H new ATOM 0 HD3 PRO A 17 2.916 -1.551 6.239 1.00 32.23 H new ATOM 249 N GLY A 18 -1.599 -4.308 7.352 1.00 61.42 N ATOM 250 CA GLY A 18 -2.999 -4.428 7.032 1.00 55.51 C ATOM 251 C GLY A 18 -3.241 -5.343 5.865 1.00 53.32 C ATOM 252 O GLY A 18 -2.827 -6.509 5.878 1.00 53.23 O ATOM 0 H GLY A 18 -1.359 -4.606 8.297 1.00 61.42 H new ATOM 0 HA2 GLY A 18 -3.537 -4.803 7.902 1.00 55.51 H new ATOM 0 HA3 GLY A 18 -3.404 -3.441 6.807 1.00 55.51 H new ATOM 256 N ALA A 19 -3.898 -4.827 4.872 1.00 34.12 N ATOM 257 CA ALA A 19 -4.144 -5.552 3.650 1.00 61.55 C ATOM 258 C ALA A 19 -3.381 -4.895 2.527 1.00 64.44 C ATOM 259 O ALA A 19 -3.548 -5.238 1.362 1.00 24.30 O ATOM 260 CB ALA A 19 -5.628 -5.565 3.329 1.00 44.13 C ATOM 0 H ALA A 19 -4.284 -3.883 4.881 1.00 34.12 H new ATOM 0 HA ALA A 19 -3.810 -6.583 3.770 1.00 61.55 H new ATOM 0 HB1 ALA A 19 -5.795 -6.116 2.404 1.00 44.13 H new ATOM 0 HB2 ALA A 19 -6.172 -6.047 4.142 1.00 44.13 H new ATOM 0 HB3 ALA A 19 -5.984 -4.541 3.211 1.00 44.13 H new ATOM 266 N CYS A 20 -2.514 -3.982 2.888 1.00 0.40 N ATOM 267 CA CYS A 20 -1.768 -3.223 1.928 1.00 35.45 C ATOM 268 C CYS A 20 -0.730 -4.095 1.248 1.00 73.35 C ATOM 269 O CYS A 20 -0.188 -5.022 1.851 1.00 15.11 O ATOM 270 CB CYS A 20 -1.074 -2.069 2.622 1.00 34.30 C ATOM 271 SG CYS A 20 -2.162 -1.017 3.628 1.00 5.01 S ATOM 0 H CYS A 20 -2.309 -3.747 3.859 1.00 0.40 H new ATOM 0 HA CYS A 20 -2.458 -2.843 1.174 1.00 35.45 H new ATOM 0 HB2 CYS A 20 -0.287 -2.469 3.261 1.00 34.30 H new ATOM 0 HB3 CYS A 20 -0.589 -1.449 1.868 1.00 34.30 H new ATOM 276 N ILE A 21 -0.477 -3.814 0.010 1.00 61.45 N ATOM 277 CA ILE A 21 0.521 -4.514 -0.765 1.00 71.35 C ATOM 278 C ILE A 21 1.462 -3.503 -1.379 1.00 21.52 C ATOM 279 O ILE A 21 1.190 -2.297 -1.336 1.00 4.21 O ATOM 280 CB ILE A 21 -0.103 -5.382 -1.878 1.00 31.21 C ATOM 281 CG1 ILE A 21 -1.024 -4.539 -2.765 1.00 53.42 C ATOM 282 CG2 ILE A 21 -0.838 -6.582 -1.288 1.00 52.42 C ATOM 283 CD1 ILE A 21 -1.658 -5.311 -3.882 1.00 21.44 C ATOM 0 H ILE A 21 -0.961 -3.081 -0.508 1.00 61.45 H new ATOM 0 HA ILE A 21 1.058 -5.185 -0.094 1.00 71.35 H new ATOM 0 HB ILE A 21 0.701 -5.769 -2.504 1.00 31.21 H new ATOM 0 HG12 ILE A 21 -1.808 -4.102 -2.147 1.00 53.42 H new ATOM 0 HG13 ILE A 21 -0.451 -3.712 -3.186 1.00 53.42 H new ATOM 0 HG21 ILE A 21 -1.268 -7.177 -2.093 1.00 52.42 H new ATOM 0 HG22 ILE A 21 -0.138 -7.194 -0.719 1.00 52.42 H new ATOM 0 HG23 ILE A 21 -1.634 -6.234 -0.629 1.00 52.42 H new ATOM 0 HD11 ILE A 21 -2.296 -4.648 -4.466 1.00 21.44 H new ATOM 0 HD12 ILE A 21 -0.881 -5.726 -4.524 1.00 21.44 H new ATOM 0 HD13 ILE A 21 -2.259 -6.121 -3.469 1.00 21.44 H new ATOM 295 N CYS A 22 2.516 -3.967 -1.965 1.00 23.34 N ATOM 296 CA CYS A 22 3.518 -3.096 -2.514 1.00 51.12 C ATOM 297 C CYS A 22 3.181 -2.771 -3.957 1.00 71.20 C ATOM 298 O CYS A 22 3.141 -3.659 -4.820 1.00 64.11 O ATOM 299 CB CYS A 22 4.905 -3.741 -2.403 1.00 23.11 C ATOM 300 SG CYS A 22 6.272 -2.689 -2.976 1.00 70.43 S ATOM 0 H CYS A 22 2.713 -4.961 -2.080 1.00 23.34 H new ATOM 0 HA CYS A 22 3.535 -2.166 -1.946 1.00 51.12 H new ATOM 0 HB2 CYS A 22 5.083 -4.013 -1.363 1.00 23.11 H new ATOM 0 HB3 CYS A 22 4.909 -4.666 -2.979 1.00 23.11 H new ATOM 305 N ARG A 23 2.901 -1.514 -4.211 1.00 1.44 N ATOM 306 CA ARG A 23 2.549 -1.040 -5.521 1.00 21.44 C ATOM 307 C ARG A 23 3.810 -0.704 -6.307 1.00 31.24 C ATOM 308 O ARG A 23 4.898 -0.560 -5.721 1.00 65.43 O ATOM 309 CB ARG A 23 1.673 0.185 -5.371 1.00 51.03 C ATOM 310 CG ARG A 23 0.379 -0.078 -4.629 1.00 61.23 C ATOM 311 CD ARG A 23 -0.646 -0.778 -5.511 1.00 62.20 C ATOM 312 NE ARG A 23 -1.098 0.099 -6.603 1.00 54.12 N ATOM 313 CZ ARG A 23 -1.971 -0.228 -7.561 1.00 53.01 C ATOM 314 NH1 ARG A 23 -2.419 -1.460 -7.665 1.00 13.30 N1+ ATOM 315 NH2 ARG A 23 -2.372 0.691 -8.432 1.00 74.41 N ATOM 0 H ARG A 23 2.913 -0.784 -3.499 1.00 1.44 H new ATOM 0 HA ARG A 23 2.005 -1.811 -6.066 1.00 21.44 H new ATOM 0 HB2 ARG A 23 2.232 0.958 -4.845 1.00 51.03 H new ATOM 0 HB3 ARG A 23 1.440 0.578 -6.361 1.00 51.03 H new ATOM 0 HG2 ARG A 23 0.582 -0.691 -3.751 1.00 61.23 H new ATOM 0 HG3 ARG A 23 -0.033 0.866 -4.271 1.00 61.23 H new ATOM 0 HD2 ARG A 23 -0.211 -1.686 -5.927 1.00 62.20 H new ATOM 0 HD3 ARG A 23 -1.501 -1.082 -4.908 1.00 62.20 H new ATOM 0 HE ARG A 23 -0.710 1.042 -6.631 1.00 54.12 H new ATOM 0 HH11 ARG A 23 -2.100 -2.175 -7.011 1.00 13.30 H new ATOM 0 HH12 ARG A 23 -3.085 -1.700 -8.399 1.00 13.30 H new ATOM 0 HH21 ARG A 23 -2.014 1.644 -8.369 1.00 74.41 H new ATOM 0 HH22 ARG A 23 -3.038 0.444 -9.164 1.00 74.41 H new ATOM 329 N GLY A 24 3.651 -0.497 -7.603 1.00 65.34 N ATOM 330 CA GLY A 24 4.781 -0.270 -8.513 1.00 72.14 C ATOM 331 C GLY A 24 5.428 1.097 -8.344 1.00 31.14 C ATOM 332 O GLY A 24 6.395 1.433 -9.026 1.00 11.11 O ATOM 0 H GLY A 24 2.740 -0.480 -8.062 1.00 65.34 H new ATOM 0 HA2 GLY A 24 5.532 -1.042 -8.347 1.00 72.14 H new ATOM 0 HA3 GLY A 24 4.436 -0.376 -9.542 1.00 72.14 H new ATOM 336 N ASN A 25 4.879 1.880 -7.470 1.00 55.13 N ATOM 337 CA ASN A 25 5.427 3.174 -7.138 1.00 42.44 C ATOM 338 C ASN A 25 6.422 3.068 -5.984 1.00 51.14 C ATOM 339 O ASN A 25 7.216 3.970 -5.758 1.00 0.12 O ATOM 340 CB ASN A 25 4.314 4.200 -6.829 1.00 11.55 C ATOM 341 CG ASN A 25 3.290 3.718 -5.808 1.00 34.31 C ATOM 342 OD1 ASN A 25 3.575 2.897 -4.946 1.00 43.14 O ATOM 343 ND2 ASN A 25 2.085 4.203 -5.919 1.00 3.20 N ATOM 0 H ASN A 25 4.029 1.645 -6.957 1.00 55.13 H new ATOM 0 HA ASN A 25 5.967 3.537 -8.012 1.00 42.44 H new ATOM 0 HB2 ASN A 25 4.773 5.118 -6.462 1.00 11.55 H new ATOM 0 HB3 ASN A 25 3.797 4.450 -7.756 1.00 11.55 H new ATOM 0 HD21 ASN A 25 1.352 3.899 -5.278 1.00 3.20 H new ATOM 0 HD22 ASN A 25 1.875 4.886 -6.647 1.00 3.20 H new ATOM 350 N GLY A 26 6.368 1.967 -5.253 1.00 72.51 N ATOM 351 CA GLY A 26 7.298 1.766 -4.162 1.00 33.44 C ATOM 352 C GLY A 26 6.671 2.145 -2.854 1.00 13.21 C ATOM 353 O GLY A 26 7.363 2.407 -1.857 1.00 54.35 O ATOM 0 H GLY A 26 5.699 1.210 -5.394 1.00 72.51 H new ATOM 0 HA2 GLY A 26 7.611 0.722 -4.132 1.00 33.44 H new ATOM 0 HA3 GLY A 26 8.195 2.363 -4.327 1.00 33.44 H new ATOM 357 N TYR A 27 5.375 2.204 -2.871 1.00 75.14 N ATOM 358 CA TYR A 27 4.571 2.518 -1.745 1.00 3.33 C ATOM 359 C TYR A 27 3.537 1.445 -1.536 1.00 70.21 C ATOM 360 O TYR A 27 3.163 0.725 -2.475 1.00 30.31 O ATOM 361 CB TYR A 27 3.879 3.854 -1.957 1.00 75.33 C ATOM 362 CG TYR A 27 4.769 5.055 -1.791 1.00 41.21 C ATOM 363 CD1 TYR A 27 5.081 5.514 -0.529 1.00 53.13 C ATOM 364 CD2 TYR A 27 5.289 5.733 -2.884 1.00 2.45 C ATOM 365 CE1 TYR A 27 5.884 6.607 -0.346 1.00 4.23 C ATOM 366 CE2 TYR A 27 6.099 6.835 -2.708 1.00 62.24 C ATOM 367 CZ TYR A 27 6.392 7.263 -1.431 1.00 5.33 C ATOM 368 OH TYR A 27 7.195 8.347 -1.237 1.00 31.24 O ATOM 0 H TYR A 27 4.829 2.025 -3.714 1.00 75.14 H new ATOM 0 HA TYR A 27 5.210 2.579 -0.864 1.00 3.33 H new ATOM 0 HB2 TYR A 27 3.451 3.871 -2.959 1.00 75.33 H new ATOM 0 HB3 TYR A 27 3.049 3.934 -1.255 1.00 75.33 H new ATOM 0 HD1 TYR A 27 4.683 5.000 0.334 1.00 53.13 H new ATOM 0 HD2 TYR A 27 5.057 5.394 -3.883 1.00 2.45 H new ATOM 0 HE1 TYR A 27 6.115 6.949 0.652 1.00 4.23 H new ATOM 0 HE2 TYR A 27 6.500 7.358 -3.563 1.00 62.24 H new ATOM 0 HH TYR A 27 7.478 8.704 -2.105 1.00 31.24 H new ATOM 378 N CYS A 28 3.096 1.327 -0.331 1.00 21.42 N ATOM 379 CA CYS A 28 2.081 0.385 0.018 1.00 13.33 C ATOM 380 C CYS A 28 0.722 0.934 -0.353 1.00 41.45 C ATOM 381 O CYS A 28 0.375 2.049 0.024 1.00 0.53 O ATOM 382 CB CYS A 28 2.142 0.080 1.505 1.00 72.23 C ATOM 383 SG CYS A 28 3.717 -0.665 2.027 1.00 2.30 S ATOM 0 H CYS A 28 3.432 1.888 0.452 1.00 21.42 H new ATOM 0 HA CYS A 28 2.248 -0.541 -0.533 1.00 13.33 H new ATOM 0 HB2 CYS A 28 1.982 1.002 2.064 1.00 72.23 H new ATOM 0 HB3 CYS A 28 1.326 -0.595 1.763 1.00 72.23 H new ATOM 388 N GLY A 29 -0.016 0.168 -1.108 1.00 72.13 N ATOM 389 CA GLY A 29 -1.327 0.562 -1.525 1.00 53.30 C ATOM 390 C GLY A 29 -2.318 -0.511 -1.193 1.00 73.43 C ATOM 391 O GLY A 29 -1.937 -1.538 -0.625 1.00 23.31 O ATOM 0 H GLY A 29 0.278 -0.747 -1.450 1.00 72.13 H new ATOM 0 HA2 GLY A 29 -1.609 1.493 -1.033 1.00 53.30 H new ATOM 0 HA3 GLY A 29 -1.333 0.754 -2.598 1.00 53.30 H new ATOM 395 N GLU A 30 -3.566 -0.294 -1.539 1.00 42.02 N ATOM 396 CA GLU A 30 -4.623 -1.253 -1.282 1.00 0.24 C ATOM 397 C GLU A 30 -4.399 -2.525 -2.109 1.00 21.32 C ATOM 398 O GLU A 30 -3.736 -2.492 -3.154 1.00 41.40 O ATOM 399 CB GLU A 30 -5.982 -0.622 -1.595 1.00 14.33 C ATOM 400 CG GLU A 30 -7.198 -1.521 -1.404 1.00 72.02 C ATOM 401 CD GLU A 30 -7.437 -1.940 0.027 1.00 13.44 C ATOM 402 OE1 GLU A 30 -6.821 -2.932 0.474 1.00 3.20 O1- ATOM 403 OE2 GLU A 30 -8.257 -1.307 0.716 1.00 51.44 O ATOM 0 H GLU A 30 -3.881 0.555 -2.009 1.00 42.02 H new ATOM 0 HA GLU A 30 -4.608 -1.532 -0.228 1.00 0.24 H new ATOM 0 HB2 GLU A 30 -6.104 0.259 -0.965 1.00 14.33 H new ATOM 0 HB3 GLU A 30 -5.970 -0.276 -2.629 1.00 14.33 H new ATOM 0 HG2 GLU A 30 -8.082 -1.000 -1.771 1.00 72.02 H new ATOM 0 HG3 GLU A 30 -7.076 -2.414 -2.017 1.00 72.02 H new ATOM 410 N ALA A 31 -4.950 -3.611 -1.651 1.00 50.04 N ATOM 411 CA ALA A 31 -4.766 -4.887 -2.291 1.00 61.52 C ATOM 412 C ALA A 31 -5.678 -5.044 -3.483 1.00 64.11 C ATOM 413 O ALA A 31 -5.230 -5.326 -4.608 1.00 73.22 O ATOM 414 CB ALA A 31 -5.009 -6.016 -1.308 1.00 12.22 C ATOM 0 H ALA A 31 -5.542 -3.640 -0.821 1.00 50.04 H new ATOM 0 HA ALA A 31 -3.735 -4.931 -2.641 1.00 61.52 H new ATOM 0 HB1 ALA A 31 -4.865 -6.973 -1.810 1.00 12.22 H new ATOM 0 HB2 ALA A 31 -4.308 -5.933 -0.478 1.00 12.22 H new ATOM 0 HB3 ALA A 31 -6.029 -5.955 -0.929 1.00 12.22 H new ATOM 420 N ILE A 32 -6.942 -4.836 -3.242 1.00 15.30 N ATOM 421 CA ILE A 32 -7.963 -5.092 -4.224 1.00 25.32 C ATOM 422 C ILE A 32 -8.642 -3.792 -4.606 1.00 4.43 C ATOM 423 O ILE A 32 -8.702 -2.862 -3.805 1.00 5.21 O ATOM 424 CB ILE A 32 -9.013 -6.105 -3.642 1.00 51.11 C ATOM 425 CG1 ILE A 32 -8.336 -7.406 -3.187 1.00 30.13 C ATOM 426 CG2 ILE A 32 -10.160 -6.405 -4.601 1.00 3.12 C ATOM 427 CD1 ILE A 32 -7.562 -8.124 -4.280 1.00 21.14 C ATOM 0 H ILE A 32 -7.297 -4.482 -2.354 1.00 15.30 H new ATOM 0 HA ILE A 32 -7.510 -5.527 -5.115 1.00 25.32 H new ATOM 0 HB ILE A 32 -9.453 -5.613 -2.775 1.00 51.11 H new ATOM 0 HG12 ILE A 32 -7.656 -7.180 -2.365 1.00 30.13 H new ATOM 0 HG13 ILE A 32 -9.097 -8.080 -2.795 1.00 30.13 H new ATOM 0 HG21 ILE A 32 -10.848 -7.111 -4.136 1.00 3.12 H new ATOM 0 HG22 ILE A 32 -10.690 -5.482 -4.834 1.00 3.12 H new ATOM 0 HG23 ILE A 32 -9.763 -6.837 -5.520 1.00 3.12 H new ATOM 0 HD11 ILE A 32 -7.116 -9.032 -3.874 1.00 21.14 H new ATOM 0 HD12 ILE A 32 -8.239 -8.385 -5.094 1.00 21.14 H new ATOM 0 HD13 ILE A 32 -6.775 -7.471 -4.658 1.00 21.14 H new ATOM 439 N TYR A 33 -9.116 -3.707 -5.803 1.00 72.33 N ATOM 440 CA TYR A 33 -9.823 -2.554 -6.246 1.00 71.12 C ATOM 441 C TYR A 33 -11.255 -2.664 -5.784 1.00 41.30 C ATOM 442 O TYR A 33 -11.833 -3.756 -5.828 1.00 10.24 O ATOM 443 CB TYR A 33 -9.719 -2.398 -7.762 1.00 24.32 C ATOM 444 CG TYR A 33 -8.303 -2.129 -8.244 1.00 43.13 C ATOM 445 CD1 TYR A 33 -7.770 -0.846 -8.217 1.00 65.30 C ATOM 446 CD2 TYR A 33 -7.502 -3.156 -8.720 1.00 2.10 C ATOM 447 CE1 TYR A 33 -6.480 -0.601 -8.647 1.00 31.12 C ATOM 448 CE2 TYR A 33 -6.216 -2.920 -9.150 1.00 33.35 C ATOM 449 CZ TYR A 33 -5.710 -1.644 -9.111 1.00 4.44 C ATOM 450 OH TYR A 33 -4.433 -1.404 -9.543 1.00 20.41 O ATOM 0 H TYR A 33 -9.023 -4.440 -6.506 1.00 72.33 H new ATOM 0 HA TYR A 33 -9.381 -1.656 -5.815 1.00 71.12 H new ATOM 0 HB2 TYR A 33 -10.092 -3.304 -8.240 1.00 24.32 H new ATOM 0 HB3 TYR A 33 -10.365 -1.580 -8.081 1.00 24.32 H new ATOM 0 HD1 TYR A 33 -8.374 -0.027 -7.854 1.00 65.30 H new ATOM 0 HD2 TYR A 33 -7.895 -4.161 -8.754 1.00 2.10 H new ATOM 0 HE1 TYR A 33 -6.079 0.401 -8.619 1.00 31.12 H new ATOM 0 HE2 TYR A 33 -5.608 -3.734 -9.516 1.00 33.35 H new ATOM 0 HH TYR A 33 -4.304 -1.812 -10.425 1.00 20.41 H new ATOM 460 N ALA A 34 -11.791 -1.548 -5.284 1.00 43.01 N ATOM 461 CA ALA A 34 -13.142 -1.461 -4.702 1.00 64.23 C ATOM 462 C ALA A 34 -13.192 -2.214 -3.371 1.00 43.12 C ATOM 463 O ALA A 34 -14.251 -2.618 -2.907 1.00 3.15 O ATOM 464 CB ALA A 34 -14.226 -1.959 -5.674 1.00 44.25 C ATOM 0 H ALA A 34 -11.292 -0.659 -5.270 1.00 43.01 H new ATOM 0 HA ALA A 34 -13.358 -0.409 -4.514 1.00 64.23 H new ATOM 0 HB1 ALA A 34 -15.205 -1.876 -5.201 1.00 44.25 H new ATOM 0 HB2 ALA A 34 -14.208 -1.354 -6.580 1.00 44.25 H new ATOM 0 HB3 ALA A 34 -14.034 -3.001 -5.930 1.00 44.25 H new ATOM 470 N ALA A 35 -12.032 -2.342 -2.746 1.00 60.13 N ATOM 471 CA ALA A 35 -11.881 -3.030 -1.466 1.00 15.34 C ATOM 472 C ALA A 35 -12.469 -2.180 -0.313 1.00 51.13 C ATOM 473 O ALA A 35 -12.751 -0.997 -0.524 1.00 22.13 O ATOM 474 CB ALA A 35 -10.409 -3.316 -1.235 1.00 12.11 C ATOM 0 H ALA A 35 -11.157 -1.968 -3.114 1.00 60.13 H new ATOM 0 HA ALA A 35 -12.432 -3.970 -1.489 1.00 15.34 H new ATOM 0 HB1 ALA A 35 -10.283 -3.830 -0.282 1.00 12.11 H new ATOM 0 HB2 ALA A 35 -10.030 -3.946 -2.040 1.00 12.11 H new ATOM 0 HB3 ALA A 35 -9.854 -2.378 -1.217 1.00 12.11 H new ATOM 480 N PRO A 36 -12.673 -2.776 0.914 1.00 2.12 N ATOM 481 CA PRO A 36 -13.255 -2.079 2.088 1.00 22.51 C ATOM 482 C PRO A 36 -12.749 -0.654 2.316 1.00 11.53 C ATOM 483 O PRO A 36 -13.548 0.282 2.491 1.00 50.23 O ATOM 484 CB PRO A 36 -12.847 -2.974 3.251 1.00 2.31 C ATOM 485 CG PRO A 36 -12.849 -4.342 2.677 1.00 65.32 C ATOM 486 CD PRO A 36 -12.393 -4.203 1.250 1.00 72.21 C ATOM 0 HA PRO A 36 -14.328 -1.943 1.956 1.00 22.51 H new ATOM 0 HB2 PRO A 36 -11.863 -2.705 3.634 1.00 2.31 H new ATOM 0 HB3 PRO A 36 -13.547 -2.890 4.082 1.00 2.31 H new ATOM 0 HG2 PRO A 36 -12.182 -4.999 3.236 1.00 65.32 H new ATOM 0 HG3 PRO A 36 -13.845 -4.782 2.726 1.00 65.32 H new ATOM 0 HD2 PRO A 36 -11.333 -4.436 1.146 1.00 72.21 H new ATOM 0 HD3 PRO A 36 -12.935 -4.881 0.591 1.00 72.21 H new ATOM 494 N PHE A 37 -11.455 -0.473 2.321 1.00 62.20 N ATOM 495 CA PHE A 37 -10.911 0.837 2.548 1.00 22.12 C ATOM 496 C PHE A 37 -10.587 1.500 1.216 1.00 43.12 C ATOM 497 O PHE A 37 -10.764 2.712 1.059 1.00 23.33 O ATOM 498 CB PHE A 37 -9.695 0.775 3.488 1.00 72.20 C ATOM 499 CG PHE A 37 -9.175 2.124 3.917 1.00 42.44 C ATOM 500 CD1 PHE A 37 -10.023 3.062 4.488 1.00 12.35 C ATOM 501 CD2 PHE A 37 -7.844 2.446 3.767 1.00 21.55 C ATOM 502 CE1 PHE A 37 -9.547 4.291 4.892 1.00 12.43 C ATOM 503 CE2 PHE A 37 -7.363 3.675 4.168 1.00 22.33 C ATOM 504 CZ PHE A 37 -8.213 4.599 4.730 1.00 74.40 C ATOM 0 H PHE A 37 -10.765 -1.209 2.172 1.00 62.20 H new ATOM 0 HA PHE A 37 -11.656 1.453 3.051 1.00 22.12 H new ATOM 0 HB2 PHE A 37 -9.965 0.203 4.376 1.00 72.20 H new ATOM 0 HB3 PHE A 37 -8.893 0.230 2.990 1.00 72.20 H new ATOM 0 HD1 PHE A 37 -11.069 2.826 4.618 1.00 12.35 H new ATOM 0 HD2 PHE A 37 -7.168 1.726 3.329 1.00 21.55 H new ATOM 0 HE1 PHE A 37 -10.218 5.012 5.335 1.00 12.43 H new ATOM 0 HE2 PHE A 37 -6.317 3.912 4.040 1.00 22.33 H new ATOM 0 HZ PHE A 37 -7.837 5.562 5.043 1.00 74.40 H new ATOM 514 N ALA A 38 -10.088 0.690 0.276 1.00 33.12 N ATOM 515 CA ALA A 38 -9.801 1.082 -1.116 1.00 63.23 C ATOM 516 C ALA A 38 -8.589 1.968 -1.200 1.00 73.34 C ATOM 517 O ALA A 38 -8.294 2.576 -2.241 1.00 41.44 O ATOM 518 CB ALA A 38 -11.014 1.701 -1.813 1.00 71.32 C ATOM 0 H ALA A 38 -9.864 -0.287 0.465 1.00 33.12 H new ATOM 0 HA ALA A 38 -9.573 0.166 -1.661 1.00 63.23 H new ATOM 0 HB1 ALA A 38 -10.748 1.971 -2.835 1.00 71.32 H new ATOM 0 HB2 ALA A 38 -11.831 0.980 -1.830 1.00 71.32 H new ATOM 0 HB3 ALA A 38 -11.329 2.593 -1.272 1.00 71.32 H new ATOM 524 N ARG A 39 -7.859 1.975 -0.132 1.00 34.13 N ATOM 525 CA ARG A 39 -6.713 2.789 0.043 1.00 44.11 C ATOM 526 C ARG A 39 -5.747 2.121 1.010 1.00 61.25 C ATOM 527 O ARG A 39 -6.027 1.063 1.582 1.00 25.54 O ATOM 528 CB ARG A 39 -7.116 4.113 0.688 1.00 60.12 C ATOM 529 CG ARG A 39 -7.957 5.071 -0.131 1.00 50.24 C ATOM 530 CD ARG A 39 -7.196 5.775 -1.242 1.00 73.35 C ATOM 531 NE ARG A 39 -8.116 6.614 -2.033 1.00 64.23 N ATOM 532 CZ ARG A 39 -7.804 7.726 -2.714 1.00 52.32 C ATOM 533 NH1 ARG A 39 -6.635 8.326 -2.539 1.00 13.54 N1+ ATOM 534 NH2 ARG A 39 -8.715 8.290 -3.503 1.00 73.34 N ATOM 0 H ARG A 39 -8.059 1.385 0.675 1.00 34.13 H new ATOM 0 HA ARG A 39 -6.255 2.942 -0.934 1.00 44.11 H new ATOM 0 HB2 ARG A 39 -7.662 3.887 1.604 1.00 60.12 H new ATOM 0 HB3 ARG A 39 -6.204 4.634 0.981 1.00 60.12 H new ATOM 0 HG2 ARG A 39 -8.791 4.522 -0.569 1.00 50.24 H new ATOM 0 HG3 ARG A 39 -8.384 5.822 0.534 1.00 50.24 H new ATOM 0 HD2 ARG A 39 -6.404 6.391 -0.817 1.00 73.35 H new ATOM 0 HD3 ARG A 39 -6.716 5.039 -1.888 1.00 73.35 H new ATOM 0 HE ARG A 39 -9.091 6.317 -2.065 1.00 64.23 H new ATOM 0 HH11 ARG A 39 -5.959 7.942 -1.879 1.00 13.54 H new ATOM 0 HH12 ARG A 39 -6.412 9.171 -3.064 1.00 13.54 H new ATOM 0 HH21 ARG A 39 -9.644 7.876 -3.587 1.00 73.34 H new ATOM 0 HH22 ARG A 39 -8.485 9.136 -4.024 1.00 73.34 H new TER 548 ARG A 39