USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 141 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 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= -0.231 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0943 USER MOD Single : A 13 CYS SG : rot 28:sc= 0.097 USER MOD Single : A 17 GLN : amide:sc= -0.0567 K(o=-0.057,f=-1.2) USER MOD Single : A 18 SER OG : rot 180:sc= 0.026 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 2.336 -2.404 -2.980 1.00 33.33 N ATOM 12 CA ASP A 2 3.261 -3.531 -3.011 1.00 33.34 C ATOM 13 C ASP A 2 3.075 -4.421 -1.785 1.00 51.41 C ATOM 14 O ASP A 2 2.579 -3.974 -0.751 1.00 42.53 O ATOM 15 CB ASP A 2 4.705 -3.032 -3.079 1.00 54.34 C ATOM 16 CG ASP A 2 5.045 -2.428 -4.428 1.00 14.33 C ATOM 17 OD1 ASP A 2 5.089 -3.182 -5.422 1.00 73.11 O ATOM 18 OD2 ASP A 2 5.266 -1.200 -4.489 1.00 32.34 O ATOM 0 HA ASP A 2 3.046 -4.121 -3.902 1.00 33.34 H new ATOM 0 HB2 ASP A 2 4.866 -2.287 -2.300 1.00 54.34 H new ATOM 0 HB3 ASP A 2 5.383 -3.860 -2.874 1.00 54.34 H new ATOM 23 N MET A 3 3.475 -5.682 -1.909 1.00 50.14 N ATOM 24 CA MET A 3 3.352 -6.634 -0.811 1.00 44.25 C ATOM 25 C MET A 3 4.133 -6.158 0.410 1.00 71.51 C ATOM 26 O MET A 3 3.654 -6.256 1.539 1.00 2.52 O ATOM 27 CB MET A 3 3.852 -8.013 -1.246 1.00 3.13 C ATOM 28 CG MET A 3 5.285 -8.008 -1.754 1.00 10.22 C ATOM 29 SD MET A 3 5.587 -9.283 -2.993 1.00 2.45 S ATOM 30 CE MET A 3 7.163 -9.928 -2.436 1.00 73.25 C ATOM 0 H MET A 3 3.887 -6.068 -2.758 1.00 50.14 H new ATOM 0 HA MET A 3 2.299 -6.706 -0.541 1.00 44.25 H new ATOM 0 HB2 MET A 3 3.776 -8.700 -0.403 1.00 3.13 H new ATOM 0 HB3 MET A 3 3.199 -8.397 -2.030 1.00 3.13 H new ATOM 0 HG2 MET A 3 5.512 -7.031 -2.181 1.00 10.22 H new ATOM 0 HG3 MET A 3 5.965 -8.154 -0.914 1.00 10.22 H new ATOM 0 HE1 MET A 3 7.485 -10.728 -3.103 1.00 73.25 H new ATOM 0 HE2 MET A 3 7.905 -9.130 -2.442 1.00 73.25 H new ATOM 0 HE3 MET A 3 7.059 -10.319 -1.424 1.00 73.25 H new ATOM 40 N GLU A 4 5.337 -5.645 0.175 1.00 75.33 N ATOM 41 CA GLU A 4 6.183 -5.156 1.257 1.00 34.41 C ATOM 42 C GLU A 4 5.808 -3.727 1.637 1.00 42.31 C ATOM 43 O GLU A 4 5.576 -3.424 2.807 1.00 1.24 O ATOM 44 CB GLU A 4 7.656 -5.218 0.850 1.00 23.51 C ATOM 45 CG GLU A 4 8.613 -4.839 1.968 1.00 51.32 C ATOM 46 CD GLU A 4 8.246 -5.479 3.293 1.00 53.44 C ATOM 47 OE1 GLU A 4 8.135 -4.743 4.296 1.00 43.23 O ATOM 48 OE2 GLU A 4 8.069 -6.714 3.327 1.00 62.35 O ATOM 0 H GLU A 4 5.748 -5.557 -0.754 1.00 75.33 H new ATOM 0 HA GLU A 4 6.026 -5.797 2.125 1.00 34.41 H new ATOM 0 HB2 GLU A 4 7.888 -6.228 0.511 1.00 23.51 H new ATOM 0 HB3 GLU A 4 7.818 -4.552 0.003 1.00 23.51 H new ATOM 0 HG2 GLU A 4 9.624 -5.138 1.692 1.00 51.32 H new ATOM 0 HG3 GLU A 4 8.621 -3.755 2.082 1.00 51.32 H new ATOM 55 N VAL A 5 5.752 -2.851 0.639 1.00 42.24 N ATOM 56 CA VAL A 5 5.406 -1.453 0.866 1.00 11.15 C ATOM 57 C VAL A 5 3.901 -1.235 0.758 1.00 51.24 C ATOM 58 O VAL A 5 3.310 -1.430 -0.304 1.00 62.54 O ATOM 59 CB VAL A 5 6.121 -0.527 -0.135 1.00 5.00 C ATOM 60 CG1 VAL A 5 5.792 0.929 0.155 1.00 41.51 C ATOM 61 CG2 VAL A 5 7.624 -0.760 -0.096 1.00 22.33 C ATOM 0 H VAL A 5 5.942 -3.085 -0.335 1.00 42.24 H new ATOM 0 HA VAL A 5 5.735 -1.206 1.875 1.00 11.15 H new ATOM 0 HB VAL A 5 5.765 -0.762 -1.138 1.00 5.00 H new ATOM 0 HG11 VAL A 5 6.306 1.568 -0.563 1.00 41.51 H new ATOM 0 HG12 VAL A 5 4.716 1.082 0.072 1.00 41.51 H new ATOM 0 HG13 VAL A 5 6.117 1.182 1.164 1.00 41.51 H new ATOM 0 HG21 VAL A 5 8.114 -0.097 -0.810 1.00 22.33 H new ATOM 0 HG22 VAL A 5 7.998 -0.554 0.907 1.00 22.33 H new ATOM 0 HG23 VAL A 5 7.838 -1.796 -0.357 1.00 22.33 H new ATOM 71 N SER A 6 3.286 -0.828 1.863 1.00 0.25 N ATOM 72 CA SER A 6 1.848 -0.586 1.894 1.00 44.22 C ATOM 73 C SER A 6 1.542 0.799 2.456 1.00 3.02 C ATOM 74 O SER A 6 2.421 1.470 2.998 1.00 41.21 O ATOM 75 CB SER A 6 1.147 -1.656 2.733 1.00 43.22 C ATOM 76 OG SER A 6 -0.255 -1.454 2.749 1.00 52.42 O ATOM 0 H SER A 6 3.761 -0.659 2.750 1.00 0.25 H new ATOM 0 HA SER A 6 1.474 -0.634 0.871 1.00 44.22 H new ATOM 0 HB2 SER A 6 1.371 -2.643 2.329 1.00 43.22 H new ATOM 0 HB3 SER A 6 1.532 -1.634 3.752 1.00 43.22 H new ATOM 0 HG SER A 6 -0.680 -2.152 3.290 1.00 52.42 H new ATOM 82 N CYS A 7 0.289 1.221 2.324 1.00 62.25 N ATOM 83 CA CYS A 7 -0.135 2.525 2.817 1.00 54.20 C ATOM 84 C CYS A 7 -1.388 2.399 3.679 1.00 11.13 C ATOM 85 O CYS A 7 -2.492 2.762 3.271 1.00 22.44 O ATOM 86 CB CYS A 7 -0.402 3.474 1.647 1.00 43.40 C ATOM 87 SG CYS A 7 1.106 4.080 0.823 1.00 12.21 S ATOM 0 H CYS A 7 -0.451 0.678 1.879 1.00 62.25 H new ATOM 0 HA CYS A 7 0.668 2.932 3.431 1.00 54.20 H new ATOM 0 HB2 CYS A 7 -1.024 2.962 0.913 1.00 43.40 H new ATOM 0 HB3 CYS A 7 -0.974 4.328 2.009 1.00 43.40 H new ATOM 92 N PRO A 8 -1.215 1.873 4.901 1.00 41.11 N ATOM 93 CA PRO A 8 -2.319 1.688 5.847 1.00 74.43 C ATOM 94 C PRO A 8 -2.850 3.012 6.385 1.00 31.11 C ATOM 95 O PRO A 8 -4.042 3.147 6.662 1.00 0.23 O ATOM 96 CB PRO A 8 -1.687 0.867 6.974 1.00 52.13 C ATOM 97 CG PRO A 8 -0.234 1.188 6.907 1.00 50.21 C ATOM 98 CD PRO A 8 0.073 1.419 5.453 1.00 15.30 C ATOM 0 HA PRO A 8 -3.178 1.206 5.381 1.00 74.43 H new ATOM 0 HB2 PRO A 8 -2.107 1.135 7.943 1.00 52.13 H new ATOM 0 HB3 PRO A 8 -1.864 -0.199 6.834 1.00 52.13 H new ATOM 0 HG2 PRO A 8 -0.002 2.073 7.500 1.00 50.21 H new ATOM 0 HG3 PRO A 8 0.365 0.370 7.307 1.00 50.21 H new ATOM 0 HD2 PRO A 8 0.853 2.168 5.321 1.00 15.30 H new ATOM 0 HD3 PRO A 8 0.420 0.508 4.966 1.00 15.30 H new ATOM 106 N ASP A 9 -1.959 3.986 6.530 1.00 24.13 N ATOM 107 CA ASP A 9 -2.338 5.301 7.034 1.00 21.22 C ATOM 108 C ASP A 9 -3.517 5.865 6.247 1.00 22.14 C ATOM 109 O ASP A 9 -4.332 6.615 6.783 1.00 62.20 O ATOM 110 CB ASP A 9 -1.151 6.262 6.957 1.00 23.14 C ATOM 111 CG ASP A 9 -1.189 7.318 8.045 1.00 71.32 C ATOM 112 OD1 ASP A 9 -0.959 8.504 7.729 1.00 61.01 O ATOM 113 OD2 ASP A 9 -1.450 6.958 9.211 1.00 34.25 O ATOM 0 H ASP A 9 -0.969 3.890 6.306 1.00 24.13 H new ATOM 0 HA ASP A 9 -2.639 5.191 8.076 1.00 21.22 H new ATOM 0 HB2 ASP A 9 -0.223 5.696 7.037 1.00 23.14 H new ATOM 0 HB3 ASP A 9 -1.144 6.749 5.982 1.00 23.14 H new ATOM 118 N GLY A 10 -3.600 5.499 4.972 1.00 42.34 N ATOM 119 CA GLY A 10 -4.681 5.979 4.131 1.00 13.13 C ATOM 120 C GLY A 10 -4.206 6.963 3.080 1.00 33.24 C ATOM 121 O GLY A 10 -4.877 7.958 2.803 1.00 25.33 O ATOM 0 H GLY A 10 -2.938 4.879 4.506 1.00 42.34 H new ATOM 0 HA2 GLY A 10 -5.159 5.131 3.641 1.00 13.13 H new ATOM 0 HA3 GLY A 10 -5.438 6.455 4.754 1.00 13.13 H new ATOM 125 N TYR A 11 -3.046 6.686 2.495 1.00 55.21 N ATOM 126 CA TYR A 11 -2.480 7.557 1.471 1.00 31.35 C ATOM 127 C TYR A 11 -2.020 6.748 0.262 1.00 2.14 C ATOM 128 O TYR A 11 -2.140 5.523 0.237 1.00 72.34 O ATOM 129 CB TYR A 11 -1.306 8.354 2.043 1.00 74.12 C ATOM 130 CG TYR A 11 -1.723 9.629 2.741 1.00 30.42 C ATOM 131 CD1 TYR A 11 -2.536 10.559 2.105 1.00 64.24 C ATOM 132 CD2 TYR A 11 -1.304 9.903 4.037 1.00 45.42 C ATOM 133 CE1 TYR A 11 -2.918 11.725 2.738 1.00 14.23 C ATOM 134 CE2 TYR A 11 -1.683 11.066 4.679 1.00 45.32 C ATOM 135 CZ TYR A 11 -2.490 11.974 4.025 1.00 3.15 C ATOM 136 OH TYR A 11 -2.868 13.134 4.661 1.00 12.41 O ATOM 0 H TYR A 11 -2.479 5.866 2.712 1.00 55.21 H new ATOM 0 HA TYR A 11 -3.257 8.249 1.147 1.00 31.35 H new ATOM 0 HB2 TYR A 11 -0.760 7.726 2.747 1.00 74.12 H new ATOM 0 HB3 TYR A 11 -0.617 8.600 1.235 1.00 74.12 H new ATOM 0 HD1 TYR A 11 -2.875 10.366 1.098 1.00 64.24 H new ATOM 0 HD2 TYR A 11 -0.671 9.195 4.551 1.00 45.42 H new ATOM 0 HE1 TYR A 11 -3.549 12.438 2.228 1.00 14.23 H new ATOM 0 HE2 TYR A 11 -1.349 11.263 5.687 1.00 45.32 H new ATOM 0 HH TYR A 11 -2.482 13.154 5.562 1.00 12.41 H new ATOM 146 N THR A 12 -1.490 7.443 -0.740 1.00 14.44 N ATOM 147 CA THR A 12 -1.012 6.792 -1.953 1.00 2.55 C ATOM 148 C THR A 12 0.458 6.407 -1.826 1.00 75.43 C ATOM 149 O THR A 12 1.200 6.999 -1.043 1.00 24.54 O ATOM 150 CB THR A 12 -1.188 7.700 -3.184 1.00 55.34 C ATOM 151 OG1 THR A 12 -0.627 7.071 -4.341 1.00 63.24 O ATOM 152 CG2 THR A 12 -0.523 9.050 -2.962 1.00 11.02 C ATOM 0 H THR A 12 -1.381 8.457 -0.735 1.00 14.44 H new ATOM 0 HA THR A 12 -1.611 5.891 -2.086 1.00 2.55 H new ATOM 0 HB THR A 12 -2.255 7.860 -3.339 1.00 55.34 H new ATOM 0 HG1 THR A 12 -0.745 7.654 -5.120 1.00 63.24 H new ATOM 0 HG21 THR A 12 -0.661 9.673 -3.845 1.00 11.02 H new ATOM 0 HG22 THR A 12 -0.973 9.540 -2.098 1.00 11.02 H new ATOM 0 HG23 THR A 12 0.542 8.906 -2.783 1.00 11.02 H new ATOM 160 N CYS A 13 0.872 5.411 -2.603 1.00 12.12 N ATOM 161 CA CYS A 13 2.253 4.946 -2.579 1.00 22.34 C ATOM 162 C CYS A 13 3.151 5.863 -3.404 1.00 12.22 C ATOM 163 O CYS A 13 2.825 6.212 -4.539 1.00 62.21 O ATOM 164 CB CYS A 13 2.340 3.514 -3.112 1.00 5.33 C ATOM 165 SG CYS A 13 1.722 3.316 -4.814 1.00 21.23 S ATOM 0 H CYS A 13 0.270 4.911 -3.257 1.00 12.12 H new ATOM 0 HA CYS A 13 2.598 4.964 -1.545 1.00 22.34 H new ATOM 0 HB2 CYS A 13 3.379 3.186 -3.073 1.00 5.33 H new ATOM 0 HB3 CYS A 13 1.773 2.857 -2.452 1.00 5.33 H new ATOM 0 HG CYS A 13 1.877 4.431 -5.464 1.00 21.23 H new ATOM 170 N CYS A 14 4.283 6.251 -2.825 1.00 73.35 N ATOM 171 CA CYS A 14 5.228 7.128 -3.505 1.00 63.55 C ATOM 172 C CYS A 14 6.665 6.676 -3.256 1.00 14.41 C ATOM 173 O CYS A 14 6.904 5.690 -2.559 1.00 1.43 O ATOM 174 CB CYS A 14 5.047 8.572 -3.034 1.00 75.33 C ATOM 175 SG CYS A 14 3.315 9.137 -3.021 1.00 12.11 S ATOM 0 H CYS A 14 4.568 5.971 -1.886 1.00 73.35 H new ATOM 0 HA CYS A 14 5.029 7.075 -4.575 1.00 63.55 H new ATOM 0 HB2 CYS A 14 5.458 8.669 -2.029 1.00 75.33 H new ATOM 0 HB3 CYS A 14 5.628 9.230 -3.681 1.00 75.33 H new ATOM 180 N ARG A 15 7.616 7.405 -3.830 1.00 40.41 N ATOM 181 CA ARG A 15 9.028 7.080 -3.671 1.00 3.20 C ATOM 182 C ARG A 15 9.827 8.314 -3.261 1.00 23.22 C ATOM 183 O ARG A 15 9.636 9.401 -3.808 1.00 22.22 O ATOM 184 CB ARG A 15 9.591 6.505 -4.972 1.00 33.50 C ATOM 185 CG ARG A 15 9.179 7.284 -6.211 1.00 24.54 C ATOM 186 CD ARG A 15 7.902 6.727 -6.820 1.00 10.31 C ATOM 187 NE ARG A 15 8.172 5.652 -7.770 1.00 70.41 N ATOM 188 CZ ARG A 15 7.223 5.012 -8.445 1.00 24.10 C ATOM 189 NH1 ARG A 15 5.950 5.338 -8.275 1.00 54.33 N ATOM 190 NH2 ARG A 15 7.548 4.044 -9.292 1.00 63.32 N ATOM 0 H ARG A 15 7.434 8.225 -4.409 1.00 40.41 H new ATOM 0 HA ARG A 15 9.116 6.332 -2.883 1.00 3.20 H new ATOM 0 HB2 ARG A 15 10.679 6.486 -4.910 1.00 33.50 H new ATOM 0 HB3 ARG A 15 9.260 5.472 -5.076 1.00 33.50 H new ATOM 0 HG2 ARG A 15 9.032 8.332 -5.951 1.00 24.54 H new ATOM 0 HG3 ARG A 15 9.981 7.248 -6.948 1.00 24.54 H new ATOM 0 HD2 ARG A 15 7.254 6.355 -6.026 1.00 10.31 H new ATOM 0 HD3 ARG A 15 7.361 7.528 -7.324 1.00 10.31 H new ATOM 0 HE ARG A 15 9.142 5.377 -7.924 1.00 70.41 H new ATOM 0 HH11 ARG A 15 5.696 6.082 -7.625 1.00 54.33 H new ATOM 0 HH12 ARG A 15 5.224 4.845 -8.794 1.00 54.33 H new ATOM 0 HH21 ARG A 15 8.527 3.790 -9.425 1.00 63.32 H new ATOM 0 HH22 ARG A 15 6.819 3.553 -9.810 1.00 63.32 H new ATOM 204 N LEU A 16 10.722 8.138 -2.295 1.00 3.21 N ATOM 205 CA LEU A 16 11.551 9.237 -1.810 1.00 74.15 C ATOM 206 C LEU A 16 12.850 9.330 -2.604 1.00 52.53 C ATOM 207 O LEU A 16 13.382 8.320 -3.062 1.00 72.24 O ATOM 208 CB LEU A 16 11.860 9.051 -0.324 1.00 2.30 C ATOM 209 CG LEU A 16 10.866 9.681 0.652 1.00 2.24 C ATOM 210 CD1 LEU A 16 9.687 8.751 0.888 1.00 73.41 C ATOM 211 CD2 LEU A 16 11.552 10.019 1.968 1.00 2.10 C ATOM 0 H LEU A 16 10.892 7.245 -1.832 1.00 3.21 H new ATOM 0 HA LEU A 16 10.997 10.166 -1.946 1.00 74.15 H new ATOM 0 HB2 LEU A 16 11.915 7.982 -0.116 1.00 2.30 H new ATOM 0 HB3 LEU A 16 12.848 9.466 -0.124 1.00 2.30 H new ATOM 0 HG LEU A 16 10.491 10.605 0.212 1.00 2.24 H new ATOM 0 HD11 LEU A 16 8.990 9.216 1.585 1.00 73.41 H new ATOM 0 HD12 LEU A 16 9.180 8.559 -0.058 1.00 73.41 H new ATOM 0 HD13 LEU A 16 10.044 7.810 1.306 1.00 73.41 H new ATOM 0 HD21 LEU A 16 10.829 10.467 2.651 1.00 2.10 H new ATOM 0 HD22 LEU A 16 11.955 9.109 2.412 1.00 2.10 H new ATOM 0 HD23 LEU A 16 12.363 10.724 1.785 1.00 2.10 H new ATOM 223 N GLN A 17 13.355 10.550 -2.761 1.00 21.23 N ATOM 224 CA GLN A 17 14.593 10.774 -3.498 1.00 0.32 C ATOM 225 C GLN A 17 15.709 9.875 -2.975 1.00 55.12 C ATOM 226 O GLN A 17 16.383 9.193 -3.747 1.00 54.32 O ATOM 227 CB GLN A 17 15.014 12.241 -3.395 1.00 12.32 C ATOM 228 CG GLN A 17 14.148 13.182 -4.217 1.00 35.12 C ATOM 229 CD GLN A 17 14.370 13.027 -5.708 1.00 62.33 C ATOM 230 OE1 GLN A 17 15.440 12.603 -6.147 1.00 72.12 O ATOM 231 NE2 GLN A 17 13.358 13.370 -6.497 1.00 25.30 N ATOM 0 H GLN A 17 12.926 11.397 -2.388 1.00 21.23 H new ATOM 0 HA GLN A 17 14.413 10.527 -4.544 1.00 0.32 H new ATOM 0 HB2 GLN A 17 14.978 12.548 -2.350 1.00 12.32 H new ATOM 0 HB3 GLN A 17 16.050 12.337 -3.720 1.00 12.32 H new ATOM 0 HG2 GLN A 17 13.098 12.996 -3.989 1.00 35.12 H new ATOM 0 HG3 GLN A 17 14.360 14.211 -3.927 1.00 35.12 H new ATOM 0 HE21 GLN A 17 12.489 13.717 -6.090 1.00 25.30 H new ATOM 0 HE22 GLN A 17 13.450 13.287 -7.509 1.00 25.30 H new ATOM 240 N SER A 18 15.898 9.879 -1.660 1.00 11.34 N ATOM 241 CA SER A 18 16.935 9.067 -1.034 1.00 32.00 C ATOM 242 C SER A 18 16.828 7.612 -1.481 1.00 24.05 C ATOM 243 O SER A 18 17.837 6.928 -1.652 1.00 54.35 O ATOM 244 CB SER A 18 16.830 9.154 0.490 1.00 62.41 C ATOM 245 OG SER A 18 16.526 10.474 0.906 1.00 60.31 O ATOM 0 H SER A 18 15.347 10.436 -1.007 1.00 11.34 H new ATOM 0 HA SER A 18 17.905 9.455 -1.346 1.00 32.00 H new ATOM 0 HB2 SER A 18 16.058 8.471 0.844 1.00 62.41 H new ATOM 0 HB3 SER A 18 17.769 8.834 0.941 1.00 62.41 H new ATOM 0 HG SER A 18 16.463 10.503 1.884 1.00 60.31 H new ATOM 251 N GLY A 19 15.597 7.145 -1.667 1.00 23.05 N ATOM 252 CA GLY A 19 15.380 5.774 -2.091 1.00 42.41 C ATOM 253 C GLY A 19 14.657 4.951 -1.044 1.00 73.22 C ATOM 254 O GLY A 19 14.905 3.753 -0.906 1.00 53.44 O ATOM 0 H GLY A 19 14.746 7.691 -1.532 1.00 23.05 H new ATOM 0 HA2 GLY A 19 14.802 5.770 -3.015 1.00 42.41 H new ATOM 0 HA3 GLY A 19 16.341 5.310 -2.314 1.00 42.41 H new ATOM 258 N ALA A 20 13.760 5.594 -0.303 1.00 44.11 N ATOM 259 CA ALA A 20 12.999 4.913 0.736 1.00 14.34 C ATOM 260 C ALA A 20 11.518 4.844 0.376 1.00 4.43 C ATOM 261 O ALA A 20 11.056 5.546 -0.523 1.00 14.32 O ATOM 262 CB ALA A 20 13.186 5.615 2.073 1.00 24.35 C ATOM 0 H ALA A 20 13.543 6.586 -0.404 1.00 44.11 H new ATOM 0 HA ALA A 20 13.375 3.893 0.817 1.00 14.34 H new ATOM 0 HB1 ALA A 20 12.612 5.096 2.840 1.00 24.35 H new ATOM 0 HB2 ALA A 20 14.242 5.608 2.343 1.00 24.35 H new ATOM 0 HB3 ALA A 20 12.838 6.645 1.995 1.00 24.35 H new ATOM 268 N TRP A 21 10.782 3.995 1.083 1.00 73.34 N ATOM 269 CA TRP A 21 9.353 3.834 0.836 1.00 1.11 C ATOM 270 C TRP A 21 8.541 4.802 1.690 1.00 62.12 C ATOM 271 O TRP A 21 8.835 5.002 2.868 1.00 40.35 O ATOM 272 CB TRP A 21 8.923 2.395 1.126 1.00 43.11 C ATOM 273 CG TRP A 21 9.180 1.972 2.541 1.00 54.03 C ATOM 274 CD1 TRP A 21 10.264 1.286 3.007 1.00 22.41 C ATOM 275 CD2 TRP A 21 8.334 2.206 3.672 1.00 53.22 C ATOM 276 NE1 TRP A 21 10.143 1.079 4.360 1.00 25.02 N ATOM 277 CE2 TRP A 21 8.968 1.635 4.792 1.00 24.21 C ATOM 278 CE3 TRP A 21 7.103 2.845 3.848 1.00 62.42 C ATOM 279 CZ2 TRP A 21 8.412 1.683 6.067 1.00 30.14 C ATOM 280 CZ3 TRP A 21 6.552 2.891 5.114 1.00 1.22 C ATOM 281 CH2 TRP A 21 7.206 2.314 6.211 1.00 43.12 C ATOM 0 H TRP A 21 11.150 3.408 1.831 1.00 73.34 H new ATOM 0 HA TRP A 21 9.164 4.058 -0.214 1.00 1.11 H new ATOM 0 HB2 TRP A 21 7.860 2.291 0.911 1.00 43.11 H new ATOM 0 HB3 TRP A 21 9.452 1.722 0.451 1.00 43.11 H new ATOM 0 HD1 TRP A 21 11.095 0.955 2.401 1.00 22.41 H new ATOM 0 HE1 TRP A 21 10.819 0.590 4.948 1.00 25.02 H new ATOM 0 HE3 TRP A 21 6.592 3.295 3.009 1.00 62.42 H new ATOM 0 HZ2 TRP A 21 8.915 1.238 6.913 1.00 30.14 H new ATOM 0 HZ3 TRP A 21 5.600 3.380 5.261 1.00 1.22 H new ATOM 0 HH2 TRP A 21 6.750 2.368 7.188 1.00 43.12 H new ATOM 292 N GLY A 22 7.518 5.400 1.088 1.00 53.32 N ATOM 293 CA GLY A 22 6.679 6.340 1.809 1.00 43.11 C ATOM 294 C GLY A 22 5.284 6.439 1.225 1.00 30.40 C ATOM 295 O GLY A 22 4.978 5.800 0.218 1.00 74.31 O ATOM 0 H GLY A 22 7.255 5.251 0.114 1.00 53.32 H new ATOM 0 HA2 GLY A 22 6.611 6.035 2.853 1.00 43.11 H new ATOM 0 HA3 GLY A 22 7.146 7.325 1.794 1.00 43.11 H new ATOM 299 N CYS A 23 4.434 7.240 1.859 1.00 63.21 N ATOM 300 CA CYS A 23 3.063 7.419 1.398 1.00 33.33 C ATOM 301 C CYS A 23 2.677 8.895 1.398 1.00 1.21 C ATOM 302 O CYS A 23 2.935 9.616 2.363 1.00 73.22 O ATOM 303 CB CYS A 23 2.098 6.629 2.285 1.00 72.54 C ATOM 304 SG CYS A 23 2.333 4.823 2.215 1.00 52.45 S ATOM 0 H CYS A 23 4.671 7.776 2.694 1.00 63.21 H new ATOM 0 HA CYS A 23 2.998 7.044 0.376 1.00 33.33 H new ATOM 0 HB2 CYS A 23 2.216 6.960 3.317 1.00 72.54 H new ATOM 0 HB3 CYS A 23 1.075 6.863 1.990 1.00 72.54 H new ATOM 309 N CYS A 24 2.058 9.339 0.309 1.00 0.03 N ATOM 310 CA CYS A 24 1.636 10.729 0.182 1.00 64.23 C ATOM 311 C CYS A 24 0.168 10.889 0.563 1.00 34.22 C ATOM 312 O CYS A 24 -0.723 10.443 -0.160 1.00 55.31 O ATOM 313 CB CYS A 24 1.860 11.222 -1.249 1.00 73.13 C ATOM 314 SG CYS A 24 3.532 10.897 -1.895 1.00 74.34 S ATOM 0 H CYS A 24 1.837 8.756 -0.498 1.00 0.03 H new ATOM 0 HA CYS A 24 2.237 11.329 0.865 1.00 64.23 H new ATOM 0 HB2 CYS A 24 1.130 10.746 -1.904 1.00 73.13 H new ATOM 0 HB3 CYS A 24 1.670 12.295 -1.286 1.00 73.13 H new