USER MOD reduce.3.24.130724 H: found=0, std=0, add=262, rem=0, adj=6 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 Single : A 1 CYS N :NH3+ 172:sc= 1.49 (180deg=1.3) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0453) USER MOD Single : A 14 SER OG : rot 180:sc= -0.677 USER MOD Single : A 25 ASN : amide:sc= -4.15! C(o=-4.2!,f=-12!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.380 2.004 3.498 1.00 53.41 N ATOM 2 CA CYS A 1 -3.582 3.106 3.085 1.00 31.11 C ATOM 3 C CYS A 1 -4.436 4.316 2.774 1.00 64.11 C ATOM 4 O CYS A 1 -4.774 4.603 1.619 1.00 32.24 O ATOM 5 CB CYS A 1 -2.620 2.716 1.960 1.00 54.35 C ATOM 6 SG CYS A 1 -1.335 1.478 2.459 1.00 65.33 S ATOM 0 H3 CYS A 1 -3.786 1.154 3.573 1.00 53.41 H new ATOM 0 HA CYS A 1 -2.945 3.401 3.918 1.00 31.11 H new ATOM 0 HB2 CYS A 1 -3.196 2.311 1.128 1.00 54.35 H new ATOM 0 HB3 CYS A 1 -2.122 3.614 1.595 1.00 54.35 H new ATOM 11 N GLU A 2 -4.842 4.969 3.840 1.00 73.22 N ATOM 12 CA GLU A 2 -5.659 6.147 3.781 1.00 41.54 C ATOM 13 C GLU A 2 -4.768 7.357 3.705 1.00 12.50 C ATOM 14 O GLU A 2 -5.069 8.329 3.006 1.00 4.20 O ATOM 15 CB GLU A 2 -6.568 6.203 5.005 1.00 23.41 C ATOM 16 CG GLU A 2 -7.513 5.008 5.106 1.00 21.21 C ATOM 17 CD GLU A 2 -8.495 4.933 3.954 1.00 11.23 C ATOM 18 OE1 GLU A 2 -8.175 4.339 2.893 1.00 61.14 O1- ATOM 19 OE2 GLU A 2 -9.615 5.468 4.092 1.00 12.33 O ATOM 0 H GLU A 2 -4.605 4.684 4.790 1.00 73.22 H new ATOM 0 HA GLU A 2 -6.292 6.125 2.894 1.00 41.54 H new ATOM 0 HB2 GLU A 2 -5.954 6.250 5.904 1.00 23.41 H new ATOM 0 HB3 GLU A 2 -7.155 7.121 4.972 1.00 23.41 H new ATOM 0 HG2 GLU A 2 -6.927 4.090 5.137 1.00 21.21 H new ATOM 0 HG3 GLU A 2 -8.065 5.066 6.044 1.00 21.21 H new ATOM 26 N ALA A 3 -3.651 7.273 4.386 1.00 33.44 N ATOM 27 CA ALA A 3 -2.657 8.292 4.342 1.00 44.11 C ATOM 28 C ALA A 3 -1.805 8.040 3.116 1.00 0.12 C ATOM 29 O ALA A 3 -0.841 7.295 3.160 1.00 40.22 O ATOM 30 CB ALA A 3 -1.817 8.286 5.617 1.00 62.12 C ATOM 0 H ALA A 3 -3.414 6.485 4.988 1.00 33.44 H new ATOM 0 HA ALA A 3 -3.119 9.277 4.279 1.00 44.11 H new ATOM 0 HB1 ALA A 3 -1.065 9.073 5.561 1.00 62.12 H new ATOM 0 HB2 ALA A 3 -2.462 8.462 6.478 1.00 62.12 H new ATOM 0 HB3 ALA A 3 -1.324 7.320 5.724 1.00 62.12 H new ATOM 36 N ILE A 4 -2.217 8.609 2.010 1.00 21.11 N ATOM 37 CA ILE A 4 -1.551 8.372 0.733 1.00 5.31 C ATOM 38 C ILE A 4 -0.416 9.383 0.507 1.00 5.01 C ATOM 39 O ILE A 4 0.499 9.154 -0.287 1.00 33.40 O ATOM 40 CB ILE A 4 -2.573 8.402 -0.456 1.00 14.13 C ATOM 41 CG1 ILE A 4 -3.702 7.387 -0.204 1.00 44.43 C ATOM 42 CG2 ILE A 4 -1.882 8.087 -1.787 1.00 55.23 C ATOM 43 CD1 ILE A 4 -4.770 7.363 -1.282 1.00 23.30 C ATOM 0 H ILE A 4 -3.013 9.244 1.959 1.00 21.11 H new ATOM 0 HA ILE A 4 -1.112 7.375 0.769 1.00 5.31 H new ATOM 0 HB ILE A 4 -2.992 9.406 -0.517 1.00 14.13 H new ATOM 0 HG12 ILE A 4 -3.267 6.391 -0.117 1.00 44.43 H new ATOM 0 HG13 ILE A 4 -4.172 7.614 0.753 1.00 44.43 H new ATOM 0 HG21 ILE A 4 -2.615 8.115 -2.593 1.00 55.23 H new ATOM 0 HG22 ILE A 4 -1.105 8.827 -1.978 1.00 55.23 H new ATOM 0 HG23 ILE A 4 -1.434 7.095 -1.738 1.00 55.23 H new ATOM 0 HD11 ILE A 4 -5.527 6.621 -1.028 1.00 23.30 H new ATOM 0 HD12 ILE A 4 -5.235 8.346 -1.355 1.00 23.30 H new ATOM 0 HD13 ILE A 4 -4.316 7.104 -2.238 1.00 23.30 H new ATOM 55 N TYR A 5 -0.414 10.445 1.281 1.00 0.02 N ATOM 56 CA TYR A 5 0.617 11.460 1.133 1.00 23.43 C ATOM 57 C TYR A 5 1.775 11.051 2.003 1.00 43.13 C ATOM 58 O TYR A 5 2.936 11.296 1.692 1.00 34.32 O ATOM 59 CB TYR A 5 0.089 12.823 1.597 1.00 4.51 C ATOM 60 CG TYR A 5 0.980 13.998 1.263 1.00 64.44 C ATOM 61 CD1 TYR A 5 0.841 14.655 0.061 1.00 4.22 C ATOM 62 CD2 TYR A 5 1.952 14.447 2.145 1.00 40.54 C ATOM 63 CE1 TYR A 5 1.636 15.723 -0.265 1.00 63.45 C ATOM 64 CE2 TYR A 5 2.755 15.518 1.824 1.00 71.22 C ATOM 65 CZ TYR A 5 2.591 16.150 0.615 1.00 23.35 C ATOM 66 OH TYR A 5 3.386 17.211 0.285 1.00 34.11 O ATOM 0 H TYR A 5 -1.102 10.632 2.011 1.00 0.02 H new ATOM 0 HA TYR A 5 0.919 11.546 0.089 1.00 23.43 H new ATOM 0 HB2 TYR A 5 -0.890 12.989 1.148 1.00 4.51 H new ATOM 0 HB3 TYR A 5 -0.057 12.791 2.677 1.00 4.51 H new ATOM 0 HD1 TYR A 5 0.090 14.322 -0.640 1.00 4.22 H new ATOM 0 HD2 TYR A 5 2.080 13.950 3.095 1.00 40.54 H new ATOM 0 HE1 TYR A 5 1.508 16.225 -1.213 1.00 63.45 H new ATOM 0 HE2 TYR A 5 3.509 15.859 2.518 1.00 71.22 H new ATOM 0 HH TYR A 5 4.013 17.390 1.017 1.00 34.11 H new ATOM 76 N ALA A 6 1.442 10.409 3.077 1.00 63.10 N ATOM 77 CA ALA A 6 2.413 9.898 4.010 1.00 1.22 C ATOM 78 C ALA A 6 2.505 8.385 3.893 1.00 72.32 C ATOM 79 O ALA A 6 2.912 7.701 4.847 1.00 23.32 O ATOM 80 CB ALA A 6 2.031 10.297 5.417 1.00 41.22 C ATOM 0 H ALA A 6 0.475 10.219 3.341 1.00 63.10 H new ATOM 0 HA ALA A 6 3.390 10.322 3.778 1.00 1.22 H new ATOM 0 HB1 ALA A 6 2.769 9.908 6.119 1.00 41.22 H new ATOM 0 HB2 ALA A 6 1.998 11.384 5.491 1.00 41.22 H new ATOM 0 HB3 ALA A 6 1.050 9.887 5.658 1.00 41.22 H new ATOM 86 N ALA A 7 2.149 7.871 2.724 1.00 75.42 N ATOM 87 CA ALA A 7 2.197 6.441 2.450 1.00 64.44 C ATOM 88 C ALA A 7 3.627 5.956 2.558 1.00 21.33 C ATOM 89 O ALA A 7 4.522 6.543 1.947 1.00 75.40 O ATOM 90 CB ALA A 7 1.653 6.140 1.059 1.00 11.13 C ATOM 0 H ALA A 7 1.819 8.433 1.939 1.00 75.42 H new ATOM 0 HA ALA A 7 1.577 5.922 3.181 1.00 64.44 H new ATOM 0 HB1 ALA A 7 1.698 5.067 0.875 1.00 11.13 H new ATOM 0 HB2 ALA A 7 0.618 6.476 0.992 1.00 11.13 H new ATOM 0 HB3 ALA A 7 2.253 6.661 0.313 1.00 11.13 H new ATOM 96 N PRO A 8 3.879 4.926 3.360 1.00 4.14 N ATOM 97 CA PRO A 8 5.221 4.403 3.538 1.00 15.51 C ATOM 98 C PRO A 8 5.705 3.670 2.290 1.00 50.32 C ATOM 99 O PRO A 8 4.911 3.017 1.585 1.00 1.24 O ATOM 100 CB PRO A 8 5.082 3.441 4.723 1.00 45.30 C ATOM 101 CG PRO A 8 3.654 3.021 4.713 1.00 34.53 C ATOM 102 CD PRO A 8 2.877 4.180 4.153 1.00 54.21 C ATOM 0 HA PRO A 8 5.955 5.189 3.714 1.00 15.51 H new ATOM 0 HB2 PRO A 8 5.746 2.584 4.615 1.00 45.30 H new ATOM 0 HB3 PRO A 8 5.343 3.930 5.661 1.00 45.30 H new ATOM 0 HG2 PRO A 8 3.515 2.129 4.102 1.00 34.53 H new ATOM 0 HG3 PRO A 8 3.314 2.775 5.719 1.00 34.53 H new ATOM 0 HD2 PRO A 8 2.047 3.843 3.533 1.00 54.21 H new ATOM 0 HD3 PRO A 8 2.453 4.798 4.945 1.00 54.21 H new ATOM 110 N LYS A 9 6.977 3.799 1.991 1.00 74.11 N ATOM 111 CA LYS A 9 7.536 3.129 0.852 1.00 14.34 C ATOM 112 C LYS A 9 7.868 1.699 1.207 1.00 2.43 C ATOM 113 O LYS A 9 8.000 1.364 2.392 1.00 70.21 O ATOM 114 CB LYS A 9 8.729 3.884 0.254 1.00 73.41 C ATOM 115 CG LYS A 9 9.900 4.117 1.185 1.00 13.34 C ATOM 116 CD LYS A 9 10.986 4.940 0.502 1.00 22.31 C ATOM 117 CE LYS A 9 11.574 4.243 -0.725 1.00 15.34 C ATOM 118 NZ LYS A 9 12.268 2.991 -0.378 1.00 74.34 N1+ ATOM 0 H LYS A 9 7.640 4.363 2.524 1.00 74.11 H new ATOM 0 HA LYS A 9 6.784 3.113 0.063 1.00 14.34 H new ATOM 0 HB2 LYS A 9 9.085 3.331 -0.615 1.00 73.41 H new ATOM 0 HB3 LYS A 9 8.378 4.851 -0.106 1.00 73.41 H new ATOM 0 HG2 LYS A 9 9.558 4.633 2.083 1.00 13.34 H new ATOM 0 HG3 LYS A 9 10.311 3.159 1.504 1.00 13.34 H new ATOM 0 HD2 LYS A 9 10.572 5.903 0.203 1.00 22.31 H new ATOM 0 HD3 LYS A 9 11.784 5.144 1.216 1.00 22.31 H new ATOM 0 HE2 LYS A 9 10.776 4.028 -1.435 1.00 15.34 H new ATOM 0 HE3 LYS A 9 12.272 4.916 -1.223 1.00 15.34 H new ATOM 0 HZ1 LYS A 9 12.750 2.616 -1.220 1.00 74.34 H new ATOM 0 HZ2 LYS A 9 12.969 3.178 0.368 1.00 74.34 H new ATOM 0 HZ3 LYS A 9 11.576 2.294 -0.036 1.00 74.34 H new ATOM 132 N CYS A 10 7.973 0.867 0.225 1.00 62.34 N ATOM 133 CA CYS A 10 8.161 -0.537 0.460 1.00 4.44 C ATOM 134 C CYS A 10 9.271 -1.107 -0.387 1.00 40.42 C ATOM 135 O CYS A 10 9.583 -0.592 -1.474 1.00 21.33 O ATOM 136 CB CYS A 10 6.862 -1.261 0.143 1.00 61.21 C ATOM 137 SG CYS A 10 6.218 -0.882 -1.527 1.00 40.43 S ATOM 0 H CYS A 10 7.932 1.132 -0.759 1.00 62.34 H new ATOM 0 HA CYS A 10 8.440 -0.675 1.505 1.00 4.44 H new ATOM 0 HB2 CYS A 10 7.022 -2.336 0.229 1.00 61.21 H new ATOM 0 HB3 CYS A 10 6.111 -0.990 0.885 1.00 61.21 H new ATOM 142 N ARG A 11 9.890 -2.133 0.121 1.00 43.24 N ATOM 143 CA ARG A 11 10.862 -2.895 -0.622 1.00 32.43 C ATOM 144 C ARG A 11 10.133 -4.135 -1.074 1.00 13.23 C ATOM 145 O ARG A 11 10.195 -4.556 -2.232 1.00 64.43 O ATOM 146 CB ARG A 11 11.985 -3.331 0.304 1.00 20.12 C ATOM 147 CG ARG A 11 12.638 -2.216 1.083 1.00 64.53 C ATOM 148 CD ARG A 11 13.450 -2.791 2.219 1.00 55.32 C ATOM 149 NE ARG A 11 12.593 -3.572 3.133 1.00 72.12 N ATOM 150 CZ ARG A 11 13.029 -4.419 4.068 1.00 53.43 C ATOM 151 NH1 ARG A 11 14.325 -4.692 4.185 1.00 71.44 N1+ ATOM 152 NH2 ARG A 11 12.156 -5.004 4.870 1.00 13.30 N ATOM 0 H ARG A 11 9.736 -2.471 1.071 1.00 43.24 H new ATOM 0 HA ARG A 11 11.280 -2.316 -1.445 1.00 32.43 H new ATOM 0 HB2 ARG A 11 11.591 -4.064 1.008 1.00 20.12 H new ATOM 0 HB3 ARG A 11 12.748 -3.836 -0.288 1.00 20.12 H new ATOM 0 HG2 ARG A 11 13.280 -1.629 0.426 1.00 64.53 H new ATOM 0 HG3 ARG A 11 11.878 -1.540 1.474 1.00 64.53 H new ATOM 0 HD2 ARG A 11 14.240 -3.428 1.821 1.00 55.32 H new ATOM 0 HD3 ARG A 11 13.936 -1.985 2.769 1.00 55.32 H new ATOM 0 HE ARG A 11 11.584 -3.455 3.042 1.00 72.12 H new ATOM 0 HH11 ARG A 11 14.998 -4.253 3.557 1.00 71.44 H new ATOM 0 HH12 ARG A 11 14.647 -5.341 4.903 1.00 71.44 H new ATOM 0 HH21 ARG A 11 11.160 -4.806 4.771 1.00 13.30 H new ATOM 0 HH22 ARG A 11 12.478 -5.653 5.588 1.00 13.30 H new ATOM 166 N ARG A 12 9.405 -4.690 -0.132 1.00 23.13 N ATOM 167 CA ARG A 12 8.650 -5.885 -0.313 1.00 61.42 C ATOM 168 C ARG A 12 7.255 -5.687 0.161 1.00 73.13 C ATOM 169 O ARG A 12 6.965 -4.775 0.936 1.00 34.34 O ATOM 170 CB ARG A 12 9.307 -7.028 0.445 1.00 33.24 C ATOM 171 CG ARG A 12 9.541 -6.727 1.919 1.00 40.53 C ATOM 172 CD ARG A 12 10.596 -7.618 2.515 1.00 1.44 C ATOM 173 NE ARG A 12 11.876 -7.365 1.879 1.00 63.33 N ATOM 174 CZ ARG A 12 13.064 -7.744 2.333 1.00 23.24 C ATOM 175 NH1 ARG A 12 13.169 -8.425 3.475 1.00 31.34 N1+ ATOM 176 NH2 ARG A 12 14.153 -7.437 1.643 1.00 62.53 N ATOM 0 H ARG A 12 9.327 -4.301 0.808 1.00 23.13 H new ATOM 0 HA ARG A 12 8.624 -6.132 -1.374 1.00 61.42 H new ATOM 0 HB2 ARG A 12 8.682 -7.917 0.359 1.00 33.24 H new ATOM 0 HB3 ARG A 12 10.262 -7.263 -0.025 1.00 33.24 H new ATOM 0 HG2 ARG A 12 9.840 -5.685 2.033 1.00 40.53 H new ATOM 0 HG3 ARG A 12 8.608 -6.853 2.468 1.00 40.53 H new ATOM 0 HD2 ARG A 12 10.672 -7.439 3.588 1.00 1.44 H new ATOM 0 HD3 ARG A 12 10.316 -8.664 2.385 1.00 1.44 H new ATOM 0 HE ARG A 12 11.861 -6.847 1.000 1.00 63.33 H new ATOM 0 HH11 ARG A 12 12.331 -8.659 4.008 1.00 31.34 H new ATOM 0 HH12 ARG A 12 14.087 -8.712 3.815 1.00 31.34 H new ATOM 0 HH21 ARG A 12 14.074 -6.914 0.771 1.00 62.53 H new ATOM 0 HH22 ARG A 12 15.071 -7.724 1.984 1.00 62.53 H new ATOM 190 N ASP A 13 6.407 -6.569 -0.259 1.00 12.44 N ATOM 191 CA ASP A 13 5.010 -6.536 0.060 1.00 53.00 C ATOM 192 C ASP A 13 4.796 -6.712 1.531 1.00 54.05 C ATOM 193 O ASP A 13 3.905 -6.103 2.121 1.00 13.10 O ATOM 194 CB ASP A 13 4.274 -7.599 -0.724 1.00 43.01 C ATOM 195 CG ASP A 13 4.022 -7.208 -2.163 1.00 5.11 C ATOM 196 OD1 ASP A 13 3.052 -6.493 -2.428 1.00 52.54 O ATOM 197 OD2 ASP A 13 4.813 -7.595 -3.056 1.00 73.54 O1- ATOM 0 H ASP A 13 6.671 -7.357 -0.851 1.00 12.44 H new ATOM 0 HA ASP A 13 4.611 -5.561 -0.219 1.00 53.00 H new ATOM 0 HB2 ASP A 13 4.851 -8.524 -0.701 1.00 43.01 H new ATOM 0 HB3 ASP A 13 3.321 -7.806 -0.238 1.00 43.01 H new ATOM 202 N SER A 14 5.673 -7.469 2.132 1.00 64.11 N ATOM 203 CA SER A 14 5.637 -7.749 3.546 1.00 54.40 C ATOM 204 C SER A 14 6.050 -6.550 4.403 1.00 54.31 C ATOM 205 O SER A 14 6.022 -6.605 5.637 1.00 51.23 O ATOM 206 CB SER A 14 6.489 -8.938 3.824 1.00 22.01 C ATOM 207 OG SER A 14 7.716 -8.849 3.133 1.00 42.15 O ATOM 0 H SER A 14 6.449 -7.918 1.645 1.00 64.11 H new ATOM 0 HA SER A 14 4.605 -7.962 3.825 1.00 54.40 H new ATOM 0 HB2 SER A 14 6.675 -9.015 4.895 1.00 22.01 H new ATOM 0 HB3 SER A 14 5.964 -9.845 3.525 1.00 22.01 H new ATOM 0 HG SER A 14 8.261 -9.639 3.331 1.00 42.15 H new ATOM 213 N ASP A 15 6.462 -5.495 3.758 1.00 2.44 N ATOM 214 CA ASP A 15 6.726 -4.225 4.462 1.00 70.51 C ATOM 215 C ASP A 15 5.420 -3.534 4.757 1.00 13.33 C ATOM 216 O ASP A 15 5.313 -2.735 5.681 1.00 3.12 O ATOM 217 CB ASP A 15 7.639 -3.258 3.677 1.00 1.22 C ATOM 218 CG ASP A 15 9.065 -3.719 3.553 1.00 20.45 C ATOM 219 OD1 ASP A 15 9.648 -4.179 4.564 1.00 11.22 O1- ATOM 220 OD2 ASP A 15 9.634 -3.646 2.447 1.00 21.12 O ATOM 0 H ASP A 15 6.628 -5.466 2.752 1.00 2.44 H new ATOM 0 HA ASP A 15 7.254 -4.486 5.379 1.00 70.51 H new ATOM 0 HB2 ASP A 15 7.226 -3.117 2.678 1.00 1.22 H new ATOM 0 HB3 ASP A 15 7.625 -2.285 4.167 1.00 1.22 H new ATOM 225 N CYS A 16 4.420 -3.868 3.985 1.00 45.13 N ATOM 226 CA CYS A 16 3.134 -3.281 4.111 1.00 41.51 C ATOM 227 C CYS A 16 2.198 -4.291 4.781 1.00 64.21 C ATOM 228 O CYS A 16 2.173 -5.454 4.390 1.00 52.14 O ATOM 229 CB CYS A 16 2.643 -2.957 2.716 1.00 33.12 C ATOM 230 SG CYS A 16 3.856 -2.041 1.700 1.00 73.22 S ATOM 0 H CYS A 16 4.488 -4.566 3.244 1.00 45.13 H new ATOM 0 HA CYS A 16 3.165 -2.374 4.715 1.00 41.51 H new ATOM 0 HB2 CYS A 16 2.385 -3.886 2.207 1.00 33.12 H new ATOM 0 HB3 CYS A 16 1.728 -2.369 2.790 1.00 33.12 H new ATOM 235 N PRO A 17 1.506 -3.918 5.857 1.00 11.33 N ATOM 236 CA PRO A 17 0.561 -4.798 6.517 1.00 23.32 C ATOM 237 C PRO A 17 -0.907 -4.504 6.146 1.00 70.04 C ATOM 238 O PRO A 17 -1.204 -3.645 5.281 1.00 60.12 O ATOM 239 CB PRO A 17 0.809 -4.472 7.992 1.00 30.24 C ATOM 240 CG PRO A 17 1.278 -3.035 8.012 1.00 3.15 C ATOM 241 CD PRO A 17 1.634 -2.651 6.585 1.00 43.31 C ATOM 0 HA PRO A 17 0.704 -5.843 6.240 1.00 23.32 H new ATOM 0 HB2 PRO A 17 -0.100 -4.597 8.580 1.00 30.24 H new ATOM 0 HB3 PRO A 17 1.560 -5.136 8.420 1.00 30.24 H new ATOM 0 HG2 PRO A 17 0.497 -2.382 8.401 1.00 3.15 H new ATOM 0 HG3 PRO A 17 2.143 -2.923 8.666 1.00 3.15 H new ATOM 0 HD2 PRO A 17 0.959 -1.891 6.192 1.00 43.31 H new ATOM 0 HD3 PRO A 17 2.644 -2.247 6.516 1.00 43.31 H new ATOM 249 N GLY A 18 -1.806 -5.228 6.798 1.00 2.54 N ATOM 250 CA GLY A 18 -3.227 -5.030 6.661 1.00 53.13 C ATOM 251 C GLY A 18 -3.749 -5.392 5.314 1.00 72.55 C ATOM 252 O GLY A 18 -3.821 -6.569 4.952 1.00 10.20 O ATOM 0 H GLY A 18 -1.557 -5.977 7.444 1.00 2.54 H new ATOM 0 HA2 GLY A 18 -3.743 -5.625 7.414 1.00 53.13 H new ATOM 0 HA3 GLY A 18 -3.462 -3.985 6.864 1.00 53.13 H new ATOM 256 N ALA A 19 -4.116 -4.398 4.572 1.00 3.12 N ATOM 257 CA ALA A 19 -4.653 -4.591 3.264 1.00 60.55 C ATOM 258 C ALA A 19 -3.729 -3.998 2.237 1.00 61.55 C ATOM 259 O ALA A 19 -3.995 -4.050 1.031 1.00 22.53 O ATOM 260 CB ALA A 19 -6.029 -3.968 3.171 1.00 51.44 C ATOM 0 H ALA A 19 -4.051 -3.421 4.859 1.00 3.12 H new ATOM 0 HA ALA A 19 -4.746 -5.659 3.069 1.00 60.55 H new ATOM 0 HB1 ALA A 19 -6.430 -4.120 2.169 1.00 51.44 H new ATOM 0 HB2 ALA A 19 -6.690 -4.435 3.902 1.00 51.44 H new ATOM 0 HB3 ALA A 19 -5.959 -2.900 3.375 1.00 51.44 H new ATOM 266 N CYS A 20 -2.639 -3.438 2.707 1.00 31.12 N ATOM 267 CA CYS A 20 -1.709 -2.812 1.852 1.00 53.44 C ATOM 268 C CYS A 20 -0.636 -3.756 1.411 1.00 71.14 C ATOM 269 O CYS A 20 -0.138 -4.586 2.178 1.00 62.43 O ATOM 270 CB CYS A 20 -1.114 -1.580 2.498 1.00 50.00 C ATOM 271 SG CYS A 20 -2.332 -0.262 2.863 1.00 10.33 S ATOM 0 H CYS A 20 -2.389 -3.414 3.696 1.00 31.12 H new ATOM 0 HA CYS A 20 -2.253 -2.497 0.961 1.00 53.44 H new ATOM 0 HB2 CYS A 20 -0.622 -1.872 3.426 1.00 50.00 H new ATOM 0 HB3 CYS A 20 -0.343 -1.176 1.842 1.00 50.00 H new ATOM 276 N ILE A 21 -0.302 -3.624 0.179 1.00 50.33 N ATOM 277 CA ILE A 21 0.732 -4.387 -0.460 1.00 14.11 C ATOM 278 C ILE A 21 1.719 -3.399 -1.039 1.00 71.32 C ATOM 279 O ILE A 21 1.511 -2.181 -0.916 1.00 72.24 O ATOM 280 CB ILE A 21 0.175 -5.299 -1.597 1.00 31.43 C ATOM 281 CG1 ILE A 21 -0.547 -4.462 -2.674 1.00 41.54 C ATOM 282 CG2 ILE A 21 -0.748 -6.375 -1.023 1.00 60.04 C ATOM 283 CD1 ILE A 21 -1.028 -5.262 -3.865 1.00 23.04 C ATOM 0 H ILE A 21 -0.754 -2.957 -0.446 1.00 50.33 H new ATOM 0 HA ILE A 21 1.198 -5.047 0.272 1.00 14.11 H new ATOM 0 HB ILE A 21 1.017 -5.798 -2.076 1.00 31.43 H new ATOM 0 HG12 ILE A 21 -1.402 -3.963 -2.217 1.00 41.54 H new ATOM 0 HG13 ILE A 21 0.128 -3.681 -3.024 1.00 41.54 H new ATOM 0 HG21 ILE A 21 -1.126 -7.000 -1.832 1.00 60.04 H new ATOM 0 HG22 ILE A 21 -0.192 -6.992 -0.317 1.00 60.04 H new ATOM 0 HG23 ILE A 21 -1.585 -5.901 -0.510 1.00 60.04 H new ATOM 0 HD11 ILE A 21 -1.524 -4.598 -4.573 1.00 23.04 H new ATOM 0 HD12 ILE A 21 -0.177 -5.740 -4.350 1.00 23.04 H new ATOM 0 HD13 ILE A 21 -1.731 -6.025 -3.531 1.00 23.04 H new ATOM 295 N CYS A 22 2.741 -3.877 -1.661 1.00 3.22 N ATOM 296 CA CYS A 22 3.736 -3.008 -2.232 1.00 34.35 C ATOM 297 C CYS A 22 3.399 -2.800 -3.698 1.00 51.23 C ATOM 298 O CYS A 22 3.562 -3.716 -4.520 1.00 40.51 O ATOM 299 CB CYS A 22 5.130 -3.625 -2.056 1.00 44.15 C ATOM 300 SG CYS A 22 6.507 -2.575 -2.595 1.00 33.22 S ATOM 0 H CYS A 22 2.919 -4.873 -1.793 1.00 3.22 H new ATOM 0 HA CYS A 22 3.741 -2.042 -1.727 1.00 34.35 H new ATOM 0 HB2 CYS A 22 5.271 -3.872 -1.004 1.00 44.15 H new ATOM 0 HB3 CYS A 22 5.169 -4.562 -2.611 1.00 44.15 H new ATOM 305 N ARG A 23 2.876 -1.629 -4.022 1.00 55.54 N ATOM 306 CA ARG A 23 2.444 -1.328 -5.365 1.00 24.33 C ATOM 307 C ARG A 23 3.632 -0.953 -6.248 1.00 1.05 C ATOM 308 O ARG A 23 4.743 -0.707 -5.748 1.00 71.13 O ATOM 309 CB ARG A 23 1.424 -0.195 -5.345 1.00 4.13 C ATOM 310 CG ARG A 23 0.181 -0.489 -4.528 1.00 60.00 C ATOM 311 CD ARG A 23 -0.805 0.682 -4.545 1.00 3.11 C ATOM 312 NE ARG A 23 -1.296 1.015 -5.893 1.00 31.32 N ATOM 313 CZ ARG A 23 -2.210 1.965 -6.165 1.00 43.31 C ATOM 314 NH1 ARG A 23 -2.777 2.665 -5.176 1.00 21.41 N1+ ATOM 315 NH2 ARG A 23 -2.551 2.208 -7.426 1.00 53.11 N ATOM 0 H ARG A 23 2.742 -0.866 -3.359 1.00 55.54 H new ATOM 0 HA ARG A 23 1.977 -2.220 -5.783 1.00 24.33 H new ATOM 0 HB2 ARG A 23 1.902 0.701 -4.949 1.00 4.13 H new ATOM 0 HB3 ARG A 23 1.127 0.029 -6.370 1.00 4.13 H new ATOM 0 HG2 ARG A 23 -0.308 -1.381 -4.920 1.00 60.00 H new ATOM 0 HG3 ARG A 23 0.467 -0.708 -3.499 1.00 60.00 H new ATOM 0 HD2 ARG A 23 -1.655 0.441 -3.906 1.00 3.11 H new ATOM 0 HD3 ARG A 23 -0.322 1.560 -4.115 1.00 3.11 H new ATOM 0 HE ARG A 23 -0.915 0.487 -6.678 1.00 31.32 H new ATOM 0 HH11 ARG A 23 -2.518 2.481 -4.207 1.00 21.41 H new ATOM 0 HH12 ARG A 23 -3.469 3.383 -5.391 1.00 21.41 H new ATOM 0 HH21 ARG A 23 -2.121 1.676 -8.182 1.00 53.11 H new ATOM 0 HH22 ARG A 23 -3.243 2.927 -7.638 1.00 53.11 H new ATOM 329 N GLY A 24 3.381 -0.854 -7.547 1.00 52.52 N ATOM 330 CA GLY A 24 4.414 -0.552 -8.539 1.00 54.15 C ATOM 331 C GLY A 24 4.966 0.863 -8.447 1.00 33.32 C ATOM 332 O GLY A 24 5.881 1.230 -9.177 1.00 23.43 O ATOM 0 H GLY A 24 2.452 -0.981 -7.948 1.00 52.52 H new ATOM 0 HA2 GLY A 24 5.235 -1.259 -8.421 1.00 54.15 H new ATOM 0 HA3 GLY A 24 4.002 -0.706 -9.536 1.00 54.15 H new ATOM 336 N ASN A 25 4.430 1.638 -7.544 1.00 1.04 N ATOM 337 CA ASN A 25 4.881 3.000 -7.317 1.00 24.21 C ATOM 338 C ASN A 25 6.004 2.981 -6.286 1.00 52.54 C ATOM 339 O ASN A 25 6.785 3.926 -6.170 1.00 3.02 O ATOM 340 CB ASN A 25 3.710 3.884 -6.831 1.00 31.01 C ATOM 341 CG ASN A 25 3.138 3.464 -5.476 1.00 53.34 C ATOM 342 OD1 ASN A 25 3.214 2.300 -5.078 1.00 14.32 O ATOM 343 ND2 ASN A 25 2.548 4.386 -4.780 1.00 71.02 N ATOM 0 H ASN A 25 3.663 1.348 -6.937 1.00 1.04 H new ATOM 0 HA ASN A 25 5.252 3.423 -8.251 1.00 24.21 H new ATOM 0 HB2 ASN A 25 4.050 4.917 -6.766 1.00 31.01 H new ATOM 0 HB3 ASN A 25 2.914 3.857 -7.575 1.00 31.01 H new ATOM 0 HD21 ASN A 25 2.132 4.156 -3.878 1.00 71.02 H new ATOM 0 HD22 ASN A 25 2.501 5.341 -5.135 1.00 71.02 H new ATOM 350 N GLY A 26 6.070 1.893 -5.543 1.00 63.12 N ATOM 351 CA GLY A 26 7.122 1.705 -4.582 1.00 74.54 C ATOM 352 C GLY A 26 6.661 2.058 -3.214 1.00 43.41 C ATOM 353 O GLY A 26 7.465 2.256 -2.301 1.00 31.24 O ATOM 0 H GLY A 26 5.400 1.126 -5.593 1.00 63.12 H new ATOM 0 HA2 GLY A 26 7.456 0.668 -4.601 1.00 74.54 H new ATOM 0 HA3 GLY A 26 7.980 2.321 -4.851 1.00 74.54 H new ATOM 357 N TYR A 27 5.366 2.143 -3.071 1.00 35.12 N ATOM 358 CA TYR A 27 4.753 2.514 -1.851 1.00 61.03 C ATOM 359 C TYR A 27 3.682 1.526 -1.468 1.00 43.32 C ATOM 360 O TYR A 27 3.158 0.777 -2.324 1.00 23.32 O ATOM 361 CB TYR A 27 4.168 3.910 -1.985 1.00 4.43 C ATOM 362 CG TYR A 27 5.193 5.031 -1.995 1.00 24.25 C ATOM 363 CD1 TYR A 27 5.610 5.611 -0.812 1.00 53.25 C ATOM 364 CD2 TYR A 27 5.750 5.497 -3.179 1.00 41.32 C ATOM 365 CE1 TYR A 27 6.547 6.616 -0.796 1.00 45.01 C ATOM 366 CE2 TYR A 27 6.690 6.507 -3.174 1.00 44.11 C ATOM 367 CZ TYR A 27 7.086 7.062 -1.975 1.00 35.33 C ATOM 368 OH TYR A 27 8.030 8.058 -1.954 1.00 21.01 O ATOM 0 H TYR A 27 4.705 1.950 -3.823 1.00 35.12 H new ATOM 0 HA TYR A 27 5.504 2.513 -1.061 1.00 61.03 H new ATOM 0 HB2 TYR A 27 3.588 3.959 -2.906 1.00 4.43 H new ATOM 0 HB3 TYR A 27 3.474 4.079 -1.162 1.00 4.43 H new ATOM 0 HD1 TYR A 27 5.190 5.266 0.121 1.00 53.25 H new ATOM 0 HD2 TYR A 27 5.442 5.062 -4.118 1.00 41.32 H new ATOM 0 HE1 TYR A 27 6.858 7.053 0.142 1.00 45.01 H new ATOM 0 HE2 TYR A 27 7.113 6.861 -4.103 1.00 44.11 H new ATOM 0 HH TYR A 27 8.313 8.260 -2.870 1.00 21.01 H new ATOM 378 N CYS A 28 3.380 1.497 -0.200 1.00 25.12 N ATOM 379 CA CYS A 28 2.340 0.666 0.317 1.00 61.01 C ATOM 380 C CYS A 28 0.996 1.193 -0.125 1.00 2.04 C ATOM 381 O CYS A 28 0.750 2.406 -0.101 1.00 73.22 O ATOM 382 CB CYS A 28 2.401 0.606 1.844 1.00 54.42 C ATOM 383 SG CYS A 28 3.906 -0.179 2.507 1.00 73.34 S ATOM 0 H CYS A 28 3.856 2.057 0.507 1.00 25.12 H new ATOM 0 HA CYS A 28 2.478 -0.343 -0.072 1.00 61.01 H new ATOM 0 HB2 CYS A 28 2.331 1.620 2.238 1.00 54.42 H new ATOM 0 HB3 CYS A 28 1.531 0.061 2.209 1.00 54.42 H new ATOM 388 N GLY A 29 0.165 0.309 -0.585 1.00 2.20 N ATOM 389 CA GLY A 29 -1.158 0.674 -0.963 1.00 34.23 C ATOM 390 C GLY A 29 -2.061 -0.514 -0.910 1.00 72.33 C ATOM 391 O GLY A 29 -1.647 -1.614 -1.288 1.00 35.33 O ATOM 0 H GLY A 29 0.386 -0.679 -0.707 1.00 2.20 H new ATOM 0 HA2 GLY A 29 -1.531 1.453 -0.298 1.00 34.23 H new ATOM 0 HA3 GLY A 29 -1.153 1.091 -1.970 1.00 34.23 H new ATOM 395 N GLU A 30 -3.236 -0.326 -0.354 1.00 50.41 N ATOM 396 CA GLU A 30 -4.271 -1.343 -0.294 1.00 32.24 C ATOM 397 C GLU A 30 -4.552 -1.958 -1.662 1.00 74.40 C ATOM 398 O GLU A 30 -4.530 -1.288 -2.707 1.00 13.21 O ATOM 399 CB GLU A 30 -5.520 -0.760 0.336 1.00 74.41 C ATOM 400 CG GLU A 30 -6.716 -1.687 0.449 1.00 22.33 C ATOM 401 CD GLU A 30 -7.869 -1.053 1.203 1.00 0.03 C ATOM 402 OE1 GLU A 30 -8.390 -0.009 0.755 1.00 5.22 O ATOM 403 OE2 GLU A 30 -8.286 -1.584 2.250 1.00 23.33 O1- ATOM 0 H GLU A 30 -3.509 0.556 0.080 1.00 50.41 H new ATOM 0 HA GLU A 30 -3.916 -2.161 0.333 1.00 32.24 H new ATOM 0 HB2 GLU A 30 -5.266 -0.408 1.336 1.00 74.41 H new ATOM 0 HB3 GLU A 30 -5.819 0.114 -0.243 1.00 74.41 H new ATOM 0 HG2 GLU A 30 -7.050 -1.969 -0.550 1.00 22.33 H new ATOM 0 HG3 GLU A 30 -6.415 -2.604 0.955 1.00 22.33 H new ATOM 410 N ALA A 31 -4.727 -3.228 -1.634 1.00 63.01 N ATOM 411 CA ALA A 31 -4.973 -4.028 -2.828 1.00 14.40 C ATOM 412 C ALA A 31 -6.428 -3.949 -3.229 1.00 3.11 C ATOM 413 O ALA A 31 -6.776 -3.471 -4.317 1.00 1.43 O ATOM 414 CB ALA A 31 -4.537 -5.473 -2.617 1.00 51.11 C ATOM 0 H ALA A 31 -4.707 -3.774 -0.773 1.00 63.01 H new ATOM 0 HA ALA A 31 -4.375 -3.619 -3.643 1.00 14.40 H new ATOM 0 HB1 ALA A 31 -4.732 -6.048 -3.523 1.00 51.11 H new ATOM 0 HB2 ALA A 31 -3.471 -5.502 -2.391 1.00 51.11 H new ATOM 0 HB3 ALA A 31 -5.096 -5.904 -1.787 1.00 51.11 H new ATOM 420 N ILE A 32 -7.260 -4.421 -2.349 1.00 64.32 N ATOM 421 CA ILE A 32 -8.683 -4.411 -2.503 1.00 53.14 C ATOM 422 C ILE A 32 -9.211 -3.849 -1.211 1.00 61.31 C ATOM 423 O ILE A 32 -8.626 -4.121 -0.159 1.00 5.24 O ATOM 424 CB ILE A 32 -9.239 -5.854 -2.707 1.00 63.54 C ATOM 425 CG1 ILE A 32 -8.549 -6.545 -3.901 1.00 60.30 C ATOM 426 CG2 ILE A 32 -10.754 -5.842 -2.897 1.00 53.31 C ATOM 427 CD1 ILE A 32 -9.000 -7.970 -4.152 1.00 40.50 C ATOM 0 H ILE A 32 -6.954 -4.839 -1.471 1.00 64.32 H new ATOM 0 HA ILE A 32 -8.982 -3.828 -3.374 1.00 53.14 H new ATOM 0 HB ILE A 32 -9.018 -6.424 -1.805 1.00 63.54 H new ATOM 0 HG12 ILE A 32 -8.732 -5.956 -4.800 1.00 60.30 H new ATOM 0 HG13 ILE A 32 -7.472 -6.543 -3.732 1.00 60.30 H new ATOM 0 HG21 ILE A 32 -11.111 -6.862 -3.037 1.00 53.31 H new ATOM 0 HG22 ILE A 32 -11.228 -5.409 -2.016 1.00 53.31 H new ATOM 0 HG23 ILE A 32 -11.006 -5.246 -3.774 1.00 53.31 H new ATOM 0 HD11 ILE A 32 -8.463 -8.376 -5.009 1.00 40.50 H new ATOM 0 HD12 ILE A 32 -8.791 -8.578 -3.272 1.00 40.50 H new ATOM 0 HD13 ILE A 32 -10.071 -7.982 -4.356 1.00 40.50 H new ATOM 439 N TYR A 33 -10.264 -3.070 -1.282 1.00 50.05 N ATOM 440 CA TYR A 33 -10.833 -2.410 -0.121 1.00 51.15 C ATOM 441 C TYR A 33 -11.277 -3.438 0.921 1.00 32.21 C ATOM 442 O TYR A 33 -12.271 -4.167 0.724 1.00 64.11 O ATOM 443 CB TYR A 33 -11.989 -1.493 -0.539 1.00 73.54 C ATOM 444 CG TYR A 33 -11.577 -0.364 -1.481 1.00 61.31 C ATOM 445 CD1 TYR A 33 -10.765 0.661 -1.040 1.00 61.42 C ATOM 446 CD2 TYR A 33 -12.012 -0.319 -2.799 1.00 3.35 C ATOM 447 CE1 TYR A 33 -10.389 1.691 -1.866 1.00 31.54 C ATOM 448 CE2 TYR A 33 -11.636 0.715 -3.640 1.00 74.13 C ATOM 449 CZ TYR A 33 -10.821 1.717 -3.160 1.00 72.51 C ATOM 450 OH TYR A 33 -10.439 2.751 -3.977 1.00 4.22 O ATOM 0 H TYR A 33 -10.757 -2.872 -2.152 1.00 50.05 H new ATOM 0 HA TYR A 33 -10.066 -1.788 0.339 1.00 51.15 H new ATOM 0 HB2 TYR A 33 -12.759 -2.094 -1.023 1.00 73.54 H new ATOM 0 HB3 TYR A 33 -12.438 -1.061 0.355 1.00 73.54 H new ATOM 0 HD1 TYR A 33 -10.416 0.653 -0.018 1.00 61.42 H new ATOM 0 HD2 TYR A 33 -12.654 -1.103 -3.174 1.00 3.35 H new ATOM 0 HE1 TYR A 33 -9.752 2.479 -1.492 1.00 31.54 H new ATOM 0 HE2 TYR A 33 -11.979 0.736 -4.664 1.00 74.13 H new ATOM 0 HH TYR A 33 -10.828 2.625 -4.868 1.00 4.22 H new ATOM 460 N ALA A 34 -10.534 -3.514 2.005 1.00 1.30 N ATOM 461 CA ALA A 34 -10.741 -4.534 3.009 1.00 21.34 C ATOM 462 C ALA A 34 -11.103 -3.956 4.382 1.00 45.54 C ATOM 463 O ALA A 34 -11.491 -2.782 4.505 1.00 23.42 O ATOM 464 CB ALA A 34 -9.488 -5.381 3.109 1.00 3.13 C ATOM 0 H ALA A 34 -9.771 -2.871 2.214 1.00 1.30 H new ATOM 0 HA ALA A 34 -11.592 -5.141 2.699 1.00 21.34 H new ATOM 0 HB1 ALA A 34 -9.631 -6.155 3.863 1.00 3.13 H new ATOM 0 HB2 ALA A 34 -9.286 -5.847 2.145 1.00 3.13 H new ATOM 0 HB3 ALA A 34 -8.644 -4.751 3.391 1.00 3.13 H new ATOM 470 N ALA A 35 -11.025 -4.806 5.394 1.00 72.24 N ATOM 471 CA ALA A 35 -11.295 -4.435 6.759 1.00 13.34 C ATOM 472 C ALA A 35 -10.123 -3.621 7.327 1.00 12.42 C ATOM 473 O ALA A 35 -8.974 -3.806 6.914 1.00 52.33 O ATOM 474 CB ALA A 35 -11.544 -5.682 7.598 1.00 10.21 C ATOM 0 H ALA A 35 -10.768 -5.786 5.280 1.00 72.24 H new ATOM 0 HA ALA A 35 -12.190 -3.814 6.790 1.00 13.34 H new ATOM 0 HB1 ALA A 35 -11.747 -5.392 8.629 1.00 10.21 H new ATOM 0 HB2 ALA A 35 -12.400 -6.225 7.198 1.00 10.21 H new ATOM 0 HB3 ALA A 35 -10.663 -6.323 7.568 1.00 10.21 H new ATOM 480 N PRO A 36 -10.390 -2.680 8.235 1.00 14.32 N ATOM 481 CA PRO A 36 -9.357 -1.837 8.843 1.00 62.23 C ATOM 482 C PRO A 36 -8.348 -2.596 9.719 1.00 64.51 C ATOM 483 O PRO A 36 -8.710 -3.295 10.674 1.00 13.41 O ATOM 484 CB PRO A 36 -10.161 -0.843 9.690 1.00 0.43 C ATOM 485 CG PRO A 36 -11.514 -0.881 9.098 1.00 43.13 C ATOM 486 CD PRO A 36 -11.724 -2.302 8.723 1.00 32.01 C ATOM 0 HA PRO A 36 -8.735 -1.379 8.074 1.00 62.23 H new ATOM 0 HB2 PRO A 36 -10.177 -1.135 10.740 1.00 0.43 H new ATOM 0 HB3 PRO A 36 -9.733 0.158 9.644 1.00 0.43 H new ATOM 0 HG2 PRO A 36 -12.267 -0.544 9.810 1.00 43.13 H new ATOM 0 HG3 PRO A 36 -11.584 -0.228 8.228 1.00 43.13 H new ATOM 0 HD2 PRO A 36 -12.036 -2.908 9.573 1.00 32.01 H new ATOM 0 HD3 PRO A 36 -12.488 -2.414 7.954 1.00 32.01 H new ATOM 494 N PHE A 37 -7.103 -2.479 9.340 1.00 75.10 N ATOM 495 CA PHE A 37 -5.958 -2.953 10.086 1.00 74.24 C ATOM 496 C PHE A 37 -4.843 -2.017 9.717 1.00 21.11 C ATOM 497 O PHE A 37 -4.326 -1.276 10.535 1.00 61.02 O ATOM 498 CB PHE A 37 -5.593 -4.391 9.706 1.00 70.45 C ATOM 499 CG PHE A 37 -4.460 -4.981 10.526 1.00 45.32 C ATOM 500 CD1 PHE A 37 -4.716 -5.610 11.725 1.00 1.34 C ATOM 501 CD2 PHE A 37 -3.143 -4.905 10.089 1.00 11.25 C ATOM 502 CE1 PHE A 37 -3.692 -6.152 12.476 1.00 73.00 C ATOM 503 CE2 PHE A 37 -2.117 -5.443 10.838 1.00 42.01 C ATOM 504 CZ PHE A 37 -2.393 -6.068 12.030 1.00 2.32 C ATOM 0 H PHE A 37 -6.843 -2.030 8.462 1.00 75.10 H new ATOM 0 HA PHE A 37 -6.159 -2.966 11.157 1.00 74.24 H new ATOM 0 HB2 PHE A 37 -6.476 -5.021 9.820 1.00 70.45 H new ATOM 0 HB3 PHE A 37 -5.316 -4.418 8.652 1.00 70.45 H new ATOM 0 HD1 PHE A 37 -5.733 -5.680 12.083 1.00 1.34 H new ATOM 0 HD2 PHE A 37 -2.920 -4.418 9.151 1.00 11.25 H new ATOM 0 HE1 PHE A 37 -3.911 -6.642 13.413 1.00 73.00 H new ATOM 0 HE2 PHE A 37 -1.098 -5.373 10.488 1.00 42.01 H new ATOM 0 HZ PHE A 37 -1.591 -6.493 12.616 1.00 2.32 H new ATOM 514 N ALA A 38 -4.516 -2.048 8.454 1.00 32.44 N ATOM 515 CA ALA A 38 -3.612 -1.124 7.852 1.00 63.32 C ATOM 516 C ALA A 38 -4.111 -0.873 6.483 1.00 34.25 C ATOM 517 O ALA A 38 -3.929 -1.701 5.576 1.00 3.31 O ATOM 518 CB ALA A 38 -2.188 -1.633 7.788 1.00 5.55 C ATOM 0 H ALA A 38 -4.885 -2.740 7.802 1.00 32.44 H new ATOM 0 HA ALA A 38 -3.578 -0.219 8.459 1.00 63.32 H new ATOM 0 HB1 ALA A 38 -1.554 -0.881 7.319 1.00 5.55 H new ATOM 0 HB2 ALA A 38 -1.828 -1.834 8.797 1.00 5.55 H new ATOM 0 HB3 ALA A 38 -2.156 -2.552 7.202 1.00 5.55 H new ATOM 524 N ARG A 39 -4.843 0.171 6.357 1.00 3.51 N ATOM 525 CA ARG A 39 -5.351 0.570 5.112 1.00 60.42 C ATOM 526 C ARG A 39 -4.609 1.806 4.739 1.00 1.20 C ATOM 527 O ARG A 39 -4.227 2.582 5.617 1.00 24.53 O ATOM 528 CB ARG A 39 -6.848 0.826 5.195 1.00 40.24 C ATOM 529 CG ARG A 39 -7.655 -0.379 5.668 1.00 21.44 C ATOM 530 CD ARG A 39 -9.141 -0.153 5.486 1.00 0.30 C ATOM 531 NE ARG A 39 -9.469 -0.044 4.072 1.00 13.12 N ATOM 532 CZ ARG A 39 -10.456 0.663 3.545 1.00 21.45 C ATOM 533 NH1 ARG A 39 -11.361 1.261 4.321 1.00 42.15 N1+ ATOM 534 NH2 ARG A 39 -10.541 0.754 2.231 1.00 35.23 N ATOM 0 H ARG A 39 -5.107 0.778 7.133 1.00 3.51 H new ATOM 0 HA ARG A 39 -5.216 -0.207 4.359 1.00 60.42 H new ATOM 0 HB2 ARG A 39 -7.027 1.660 5.873 1.00 40.24 H new ATOM 0 HB3 ARG A 39 -7.210 1.131 4.213 1.00 40.24 H new ATOM 0 HG2 ARG A 39 -7.349 -1.265 5.112 1.00 21.44 H new ATOM 0 HG3 ARG A 39 -7.441 -0.573 6.719 1.00 21.44 H new ATOM 0 HD2 ARG A 39 -9.698 -0.977 5.932 1.00 0.30 H new ATOM 0 HD3 ARG A 39 -9.444 0.755 6.007 1.00 0.30 H new ATOM 0 HE ARG A 39 -8.879 -0.564 3.422 1.00 13.12 H new ATOM 0 HH11 ARG A 39 -11.298 1.177 5.336 1.00 42.15 H new ATOM 0 HH12 ARG A 39 -12.116 1.802 3.900 1.00 42.15 H new ATOM 0 HH21 ARG A 39 -9.854 0.284 1.642 1.00 35.23 H new ATOM 0 HH22 ARG A 39 -11.294 1.294 1.805 1.00 35.23 H new TER 548 ARG A 39