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 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.00707 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.0024) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 3.097 -2.268 -1.514 1.00 25.23 N ATOM 12 CA ASP A 2 4.501 -2.663 -1.524 1.00 63.01 C ATOM 13 C ASP A 2 4.650 -4.150 -1.216 1.00 51.31 C ATOM 14 O ASP A 2 3.660 -4.860 -1.046 1.00 74.22 O ATOM 15 CB ASP A 2 5.293 -1.838 -0.509 1.00 11.54 C ATOM 16 CG ASP A 2 6.237 -0.854 -1.172 1.00 13.10 C ATOM 17 OD1 ASP A 2 5.955 0.362 -1.126 1.00 42.23 O ATOM 18 OD2 ASP A 2 7.257 -1.300 -1.736 1.00 44.01 O ATOM 0 HA ASP A 2 4.898 -2.475 -2.522 1.00 63.01 H new ATOM 0 HB2 ASP A 2 4.600 -1.295 0.133 1.00 11.54 H new ATOM 0 HB3 ASP A 2 5.864 -2.509 0.133 1.00 11.54 H new ATOM 23 N MET A 3 5.894 -4.613 -1.147 1.00 34.01 N ATOM 24 CA MET A 3 6.171 -6.015 -0.859 1.00 63.53 C ATOM 25 C MET A 3 5.800 -6.359 0.580 1.00 60.22 C ATOM 26 O MET A 3 5.330 -7.461 0.862 1.00 4.12 O ATOM 27 CB MET A 3 7.649 -6.326 -1.105 1.00 41.30 C ATOM 28 CG MET A 3 8.596 -5.370 -0.398 1.00 44.33 C ATOM 29 SD MET A 3 9.719 -4.536 -1.537 1.00 11.13 S ATOM 30 CE MET A 3 11.279 -5.293 -1.089 1.00 61.23 C ATOM 0 H MET A 3 6.725 -4.038 -1.286 1.00 34.01 H new ATOM 0 HA MET A 3 5.562 -6.624 -1.528 1.00 63.53 H new ATOM 0 HB2 MET A 3 7.858 -7.343 -0.774 1.00 41.30 H new ATOM 0 HB3 MET A 3 7.845 -6.293 -2.177 1.00 41.30 H new ATOM 0 HG2 MET A 3 8.015 -4.624 0.145 1.00 44.33 H new ATOM 0 HG3 MET A 3 9.177 -5.921 0.341 1.00 44.33 H new ATOM 0 HE1 MET A 3 12.075 -4.879 -1.708 1.00 61.23 H new ATOM 0 HE2 MET A 3 11.493 -5.091 -0.040 1.00 61.23 H new ATOM 0 HE3 MET A 3 11.219 -6.370 -1.246 1.00 61.23 H new ATOM 40 N GLU A 4 6.014 -5.409 1.485 1.00 63.33 N ATOM 41 CA GLU A 4 5.703 -5.614 2.894 1.00 13.24 C ATOM 42 C GLU A 4 5.271 -4.306 3.551 1.00 35.15 C ATOM 43 O GLU A 4 5.589 -4.046 4.712 1.00 65.13 O ATOM 44 CB GLU A 4 6.915 -6.190 3.629 1.00 33.32 C ATOM 45 CG GLU A 4 8.215 -5.468 3.318 1.00 31.15 C ATOM 46 CD GLU A 4 9.316 -5.798 4.307 1.00 64.41 C ATOM 47 OE1 GLU A 4 9.163 -5.461 5.500 1.00 70.23 O ATOM 48 OE2 GLU A 4 10.331 -6.393 3.888 1.00 22.54 O ATOM 0 H GLU A 4 6.401 -4.491 1.267 1.00 63.33 H new ATOM 0 HA GLU A 4 4.878 -6.323 2.958 1.00 13.24 H new ATOM 0 HB2 GLU A 4 6.733 -6.146 4.703 1.00 33.32 H new ATOM 0 HB3 GLU A 4 7.022 -7.243 3.367 1.00 33.32 H new ATOM 0 HG2 GLU A 4 8.543 -5.734 2.313 1.00 31.15 H new ATOM 0 HG3 GLU A 4 8.039 -4.392 3.322 1.00 31.15 H new ATOM 55 N VAL A 5 4.543 -3.486 2.800 1.00 13.54 N ATOM 56 CA VAL A 5 4.066 -2.205 3.309 1.00 51.14 C ATOM 57 C VAL A 5 2.742 -1.815 2.661 1.00 70.11 C ATOM 58 O VAL A 5 2.582 -1.913 1.444 1.00 34.44 O ATOM 59 CB VAL A 5 5.095 -1.085 3.062 1.00 35.25 C ATOM 60 CG1 VAL A 5 4.569 0.246 3.578 1.00 72.12 C ATOM 61 CG2 VAL A 5 6.424 -1.431 3.715 1.00 24.20 C ATOM 0 H VAL A 5 4.271 -3.685 1.837 1.00 13.54 H new ATOM 0 HA VAL A 5 3.921 -2.325 4.383 1.00 51.14 H new ATOM 0 HB VAL A 5 5.256 -0.993 1.988 1.00 35.25 H new ATOM 0 HG11 VAL A 5 5.309 1.025 3.395 1.00 72.12 H new ATOM 0 HG12 VAL A 5 3.643 0.496 3.061 1.00 72.12 H new ATOM 0 HG13 VAL A 5 4.378 0.171 4.649 1.00 72.12 H new ATOM 0 HG21 VAL A 5 7.139 -0.630 3.531 1.00 24.20 H new ATOM 0 HG22 VAL A 5 6.281 -1.551 4.789 1.00 24.20 H new ATOM 0 HG23 VAL A 5 6.805 -2.361 3.294 1.00 24.20 H new ATOM 71 N SER A 6 1.796 -1.372 3.482 1.00 15.21 N ATOM 72 CA SER A 6 0.483 -0.970 2.990 1.00 41.33 C ATOM 73 C SER A 6 0.100 0.406 3.525 1.00 1.54 C ATOM 74 O SER A 6 0.741 0.932 4.436 1.00 30.44 O ATOM 75 CB SER A 6 -0.574 -1.999 3.394 1.00 60.20 C ATOM 76 OG SER A 6 -0.033 -3.309 3.405 1.00 43.25 O ATOM 0 H SER A 6 1.914 -1.282 4.491 1.00 15.21 H new ATOM 0 HA SER A 6 0.531 -0.917 1.902 1.00 41.33 H new ATOM 0 HB2 SER A 6 -0.964 -1.755 4.382 1.00 60.20 H new ATOM 0 HB3 SER A 6 -1.413 -1.955 2.700 1.00 60.20 H new ATOM 0 HG SER A 6 -0.728 -3.948 3.668 1.00 43.25 H new ATOM 82 N CYS A 7 -0.950 0.986 2.953 1.00 63.00 N ATOM 83 CA CYS A 7 -1.420 2.301 3.371 1.00 41.24 C ATOM 84 C CYS A 7 -2.883 2.244 3.802 1.00 43.44 C ATOM 85 O CYS A 7 -3.781 2.711 3.101 1.00 60.34 O ATOM 86 CB CYS A 7 -1.251 3.311 2.234 1.00 42.13 C ATOM 87 SG CYS A 7 0.484 3.680 1.819 1.00 63.43 S ATOM 0 H CYS A 7 -1.492 0.565 2.198 1.00 63.00 H new ATOM 0 HA CYS A 7 -0.820 2.620 4.224 1.00 41.24 H new ATOM 0 HB2 CYS A 7 -1.753 2.929 1.345 1.00 42.13 H new ATOM 0 HB3 CYS A 7 -1.753 4.239 2.509 1.00 42.13 H new ATOM 92 N PRO A 8 -3.129 1.659 4.983 1.00 1.43 N ATOM 93 CA PRO A 8 -4.481 1.528 5.535 1.00 5.12 C ATOM 94 C PRO A 8 -5.063 2.869 5.967 1.00 12.51 C ATOM 95 O PRO A 8 -6.270 3.092 5.873 1.00 74.21 O ATOM 96 CB PRO A 8 -4.281 0.616 6.748 1.00 12.24 C ATOM 97 CG PRO A 8 -2.860 0.820 7.146 1.00 13.55 C ATOM 98 CD PRO A 8 -2.107 1.082 5.872 1.00 64.42 C ATOM 0 HA PRO A 8 -5.185 1.136 4.801 1.00 5.12 H new ATOM 0 HB2 PRO A 8 -4.961 0.880 7.558 1.00 12.24 H new ATOM 0 HB3 PRO A 8 -4.476 -0.426 6.496 1.00 12.24 H new ATOM 0 HG2 PRO A 8 -2.764 1.659 7.835 1.00 13.55 H new ATOM 0 HG3 PRO A 8 -2.468 -0.059 7.657 1.00 13.55 H new ATOM 0 HD2 PRO A 8 -1.277 1.771 6.030 1.00 64.42 H new ATOM 0 HD3 PRO A 8 -1.686 0.166 5.458 1.00 64.42 H new ATOM 106 N ASP A 9 -4.198 3.760 6.440 1.00 34.01 N ATOM 107 CA ASP A 9 -4.627 5.081 6.885 1.00 34.21 C ATOM 108 C ASP A 9 -5.458 5.774 5.809 1.00 21.52 C ATOM 109 O ASP A 9 -6.348 6.567 6.112 1.00 4.25 O ATOM 110 CB ASP A 9 -3.414 5.941 7.243 1.00 33.20 C ATOM 111 CG ASP A 9 -2.280 5.784 6.249 1.00 11.04 C ATOM 112 OD1 ASP A 9 -1.172 5.391 6.671 1.00 61.34 O ATOM 113 OD2 ASP A 9 -2.501 6.054 5.050 1.00 23.24 O ATOM 0 H ASP A 9 -3.196 3.591 6.525 1.00 34.01 H new ATOM 0 HA ASP A 9 -5.247 4.954 7.772 1.00 34.21 H new ATOM 0 HB2 ASP A 9 -3.714 6.988 7.285 1.00 33.20 H new ATOM 0 HB3 ASP A 9 -3.061 5.670 8.238 1.00 33.20 H new ATOM 118 N GLY A 10 -5.160 5.468 4.550 1.00 62.21 N ATOM 119 CA GLY A 10 -5.887 6.070 3.448 1.00 0.51 C ATOM 120 C GLY A 10 -5.059 7.095 2.699 1.00 51.53 C ATOM 121 O GLY A 10 -5.572 8.135 2.283 1.00 33.34 O ATOM 0 H GLY A 10 -4.428 4.814 4.274 1.00 62.21 H new ATOM 0 HA2 GLY A 10 -6.205 5.289 2.757 1.00 0.51 H new ATOM 0 HA3 GLY A 10 -6.790 6.546 3.829 1.00 0.51 H new ATOM 125 N TYR A 11 -3.775 6.804 2.527 1.00 45.35 N ATOM 126 CA TYR A 11 -2.873 7.711 1.826 1.00 63.33 C ATOM 127 C TYR A 11 -2.424 7.112 0.496 1.00 40.41 C ATOM 128 O TYR A 11 -2.688 5.945 0.205 1.00 1.22 O ATOM 129 CB TYR A 11 -1.653 8.023 2.695 1.00 52.15 C ATOM 130 CG TYR A 11 -1.898 9.115 3.711 1.00 3.23 C ATOM 131 CD1 TYR A 11 -1.606 8.918 5.055 1.00 31.34 C ATOM 132 CD2 TYR A 11 -2.421 10.344 3.328 1.00 33.33 C ATOM 133 CE1 TYR A 11 -1.828 9.912 5.988 1.00 14.32 C ATOM 134 CE2 TYR A 11 -2.645 11.344 4.254 1.00 55.42 C ATOM 135 CZ TYR A 11 -2.348 11.124 5.582 1.00 22.14 C ATOM 136 OH TYR A 11 -2.571 12.118 6.508 1.00 71.34 O ATOM 0 H TYR A 11 -3.335 5.947 2.863 1.00 45.35 H new ATOM 0 HA TYR A 11 -3.413 8.636 1.624 1.00 63.33 H new ATOM 0 HB2 TYR A 11 -1.346 7.116 3.216 1.00 52.15 H new ATOM 0 HB3 TYR A 11 -0.824 8.317 2.051 1.00 52.15 H new ATOM 0 HD1 TYR A 11 -1.198 7.971 5.376 1.00 31.34 H new ATOM 0 HD2 TYR A 11 -2.656 10.520 2.289 1.00 33.33 H new ATOM 0 HE1 TYR A 11 -1.596 9.742 7.029 1.00 14.32 H new ATOM 0 HE2 TYR A 11 -3.051 12.294 3.939 1.00 55.42 H new ATOM 0 HH TYR A 11 -2.938 12.907 6.058 1.00 71.34 H new ATOM 146 N THR A 12 -1.742 7.921 -0.309 1.00 53.35 N ATOM 147 CA THR A 12 -1.256 7.474 -1.609 1.00 14.33 C ATOM 148 C THR A 12 0.198 7.026 -1.527 1.00 62.41 C ATOM 149 O THR A 12 0.964 7.516 -0.697 1.00 43.11 O ATOM 150 CB THR A 12 -1.380 8.586 -2.668 1.00 32.03 C ATOM 151 OG1 THR A 12 -0.814 8.147 -3.907 1.00 44.13 O ATOM 152 CG2 THR A 12 -0.680 9.855 -2.205 1.00 25.50 C ATOM 0 H THR A 12 -1.514 8.889 -0.084 1.00 53.35 H new ATOM 0 HA THR A 12 -1.878 6.629 -1.906 1.00 14.33 H new ATOM 0 HB THR A 12 -2.438 8.806 -2.810 1.00 32.03 H new ATOM 0 HG1 THR A 12 -0.898 8.859 -4.575 1.00 44.13 H new ATOM 0 HG21 THR A 12 -0.781 10.626 -2.969 1.00 25.50 H new ATOM 0 HG22 THR A 12 -1.133 10.203 -1.277 1.00 25.50 H new ATOM 0 HG23 THR A 12 0.377 9.647 -2.037 1.00 25.50 H new ATOM 160 N CYS A 13 0.574 6.091 -2.394 1.00 33.13 N ATOM 161 CA CYS A 13 1.937 5.576 -2.420 1.00 62.43 C ATOM 162 C CYS A 13 2.858 6.513 -3.196 1.00 50.13 C ATOM 163 O CYS A 13 2.602 6.831 -4.358 1.00 44.11 O ATOM 164 CB CYS A 13 1.965 4.181 -3.048 1.00 23.41 C ATOM 165 SG CYS A 13 1.087 2.912 -2.080 1.00 34.01 S ATOM 0 H CYS A 13 -0.047 5.675 -3.088 1.00 33.13 H new ATOM 0 HA CYS A 13 2.294 5.512 -1.392 1.00 62.43 H new ATOM 0 HB2 CYS A 13 1.524 4.233 -4.043 1.00 23.41 H new ATOM 0 HB3 CYS A 13 3.003 3.872 -3.175 1.00 23.41 H new ATOM 0 HG CYS A 13 1.165 1.768 -2.693 1.00 34.01 H new ATOM 170 N CYS A 14 3.930 6.952 -2.546 1.00 4.11 N ATOM 171 CA CYS A 14 4.890 7.853 -3.173 1.00 31.11 C ATOM 172 C CYS A 14 6.290 7.246 -3.167 1.00 1.25 C ATOM 173 O CYS A 14 6.524 6.204 -2.553 1.00 55.44 O ATOM 174 CB CYS A 14 4.903 9.201 -2.450 1.00 1.22 C ATOM 175 SG CYS A 14 3.255 9.949 -2.241 1.00 22.25 S ATOM 0 H CYS A 14 4.156 6.698 -1.584 1.00 4.11 H new ATOM 0 HA CYS A 14 4.584 8.006 -4.208 1.00 31.11 H new ATOM 0 HB2 CYS A 14 5.358 9.070 -1.468 1.00 1.22 H new ATOM 0 HB3 CYS A 14 5.536 9.893 -3.005 1.00 1.22 H new ATOM 180 N ARG A 15 7.218 7.906 -3.853 1.00 32.44 N ATOM 181 CA ARG A 15 8.594 7.431 -3.927 1.00 44.40 C ATOM 182 C ARG A 15 9.562 8.485 -3.395 1.00 72.23 C ATOM 183 O ARG A 15 9.472 9.661 -3.750 1.00 12.15 O ATOM 184 CB ARG A 15 8.956 7.074 -5.370 1.00 32.42 C ATOM 185 CG ARG A 15 8.891 8.255 -6.325 1.00 25.55 C ATOM 186 CD ARG A 15 8.698 7.799 -7.762 1.00 65.44 C ATOM 187 NE ARG A 15 9.889 7.140 -8.292 1.00 44.13 N ATOM 188 CZ ARG A 15 9.883 6.369 -9.374 1.00 40.10 C ATOM 189 NH1 ARG A 15 8.754 6.162 -10.037 1.00 60.55 N ATOM 190 NH2 ARG A 15 11.008 5.804 -9.794 1.00 52.44 N ATOM 0 H ARG A 15 7.042 8.770 -4.365 1.00 32.44 H new ATOM 0 HA ARG A 15 8.678 6.538 -3.307 1.00 44.40 H new ATOM 0 HB2 ARG A 15 9.963 6.656 -5.390 1.00 32.42 H new ATOM 0 HB3 ARG A 15 8.280 6.295 -5.723 1.00 32.42 H new ATOM 0 HG2 ARG A 15 8.070 8.912 -6.037 1.00 25.55 H new ATOM 0 HG3 ARG A 15 9.809 8.838 -6.247 1.00 25.55 H new ATOM 0 HD2 ARG A 15 7.851 7.114 -7.814 1.00 65.44 H new ATOM 0 HD3 ARG A 15 8.452 8.659 -8.385 1.00 65.44 H new ATOM 0 HE ARG A 15 10.774 7.279 -7.805 1.00 44.13 H new ATOM 0 HH11 ARG A 15 7.888 6.595 -9.717 1.00 60.55 H new ATOM 0 HH12 ARG A 15 8.751 5.570 -10.867 1.00 60.55 H new ATOM 0 HH21 ARG A 15 11.878 5.961 -9.286 1.00 52.44 H new ATOM 0 HH22 ARG A 15 11.002 5.212 -10.625 1.00 52.44 H new ATOM 204 N LEU A 16 10.486 8.055 -2.543 1.00 41.23 N ATOM 205 CA LEU A 16 11.471 8.961 -1.962 1.00 14.13 C ATOM 206 C LEU A 16 12.754 8.971 -2.785 1.00 44.44 C ATOM 207 O LEU A 16 13.202 7.931 -3.266 1.00 62.14 O ATOM 208 CB LEU A 16 11.779 8.553 -0.520 1.00 43.02 C ATOM 209 CG LEU A 16 10.841 9.111 0.551 1.00 61.32 C ATOM 210 CD1 LEU A 16 10.941 10.627 0.611 1.00 61.00 C ATOM 211 CD2 LEU A 16 9.407 8.679 0.281 1.00 41.24 C ATOM 0 H LEU A 16 10.574 7.085 -2.239 1.00 41.23 H new ATOM 0 HA LEU A 16 11.051 9.967 -1.967 1.00 14.13 H new ATOM 0 HB2 LEU A 16 11.760 7.465 -0.460 1.00 43.02 H new ATOM 0 HB3 LEU A 16 12.795 8.868 -0.284 1.00 43.02 H new ATOM 0 HG LEU A 16 11.144 8.709 1.518 1.00 61.32 H new ATOM 0 HD11 LEU A 16 10.266 11.006 1.379 1.00 61.00 H new ATOM 0 HD12 LEU A 16 11.964 10.915 0.853 1.00 61.00 H new ATOM 0 HD13 LEU A 16 10.664 11.048 -0.355 1.00 61.00 H new ATOM 0 HD21 LEU A 16 8.753 9.085 1.053 1.00 41.24 H new ATOM 0 HD22 LEU A 16 9.092 9.051 -0.694 1.00 41.24 H new ATOM 0 HD23 LEU A 16 9.347 7.591 0.290 1.00 41.24 H new ATOM 223 N GLN A 17 13.342 10.153 -2.941 1.00 51.42 N ATOM 224 CA GLN A 17 14.575 10.298 -3.705 1.00 43.04 C ATOM 225 C GLN A 17 15.675 9.407 -3.137 1.00 42.24 C ATOM 226 O GLN A 17 16.483 8.851 -3.881 1.00 72.42 O ATOM 227 CB GLN A 17 15.033 11.758 -3.704 1.00 20.44 C ATOM 228 CG GLN A 17 16.386 11.972 -4.362 1.00 63.43 C ATOM 229 CD GLN A 17 16.759 13.437 -4.467 1.00 1.31 C ATOM 230 OE1 GLN A 17 16.017 14.240 -5.034 1.00 32.31 O ATOM 231 NE2 GLN A 17 17.915 13.795 -3.919 1.00 54.10 N ATOM 0 H GLN A 17 12.984 11.024 -2.548 1.00 51.42 H new ATOM 0 HA GLN A 17 14.375 9.989 -4.731 1.00 43.04 H new ATOM 0 HB2 GLN A 17 14.288 12.364 -4.219 1.00 20.44 H new ATOM 0 HB3 GLN A 17 15.078 12.115 -2.675 1.00 20.44 H new ATOM 0 HG2 GLN A 17 17.151 11.446 -3.790 1.00 63.43 H new ATOM 0 HG3 GLN A 17 16.374 11.532 -5.359 1.00 63.43 H new ATOM 0 HE21 GLN A 17 18.499 13.097 -3.459 1.00 54.10 H new ATOM 0 HE22 GLN A 17 18.218 14.768 -3.958 1.00 54.10 H new ATOM 240 N SER A 18 15.701 9.277 -1.815 1.00 13.12 N ATOM 241 CA SER A 18 16.704 8.457 -1.147 1.00 3.05 C ATOM 242 C SER A 18 16.720 7.043 -1.719 1.00 54.03 C ATOM 243 O SER A 18 17.774 6.420 -1.835 1.00 73.53 O ATOM 244 CB SER A 18 16.433 8.407 0.358 1.00 1.13 C ATOM 245 OG SER A 18 17.402 7.617 1.025 1.00 4.32 O ATOM 0 H SER A 18 15.039 9.729 -1.185 1.00 13.12 H new ATOM 0 HA SER A 18 17.680 8.911 -1.319 1.00 3.05 H new ATOM 0 HB2 SER A 18 16.440 9.418 0.766 1.00 1.13 H new ATOM 0 HB3 SER A 18 15.439 7.998 0.538 1.00 1.13 H new ATOM 0 HG SER A 18 17.207 7.602 1.985 1.00 4.32 H new ATOM 251 N GLY A 19 15.540 6.543 -2.076 1.00 63.11 N ATOM 252 CA GLY A 19 15.439 5.206 -2.632 1.00 40.33 C ATOM 253 C GLY A 19 14.573 4.291 -1.789 1.00 4.42 C ATOM 254 O GLY A 19 14.872 3.107 -1.640 1.00 74.24 O ATOM 0 H GLY A 19 14.653 7.040 -1.990 1.00 63.11 H new ATOM 0 HA2 GLY A 19 15.027 5.265 -3.639 1.00 40.33 H new ATOM 0 HA3 GLY A 19 16.437 4.776 -2.721 1.00 40.33 H new ATOM 258 N ALA A 20 13.499 4.842 -1.233 1.00 50.24 N ATOM 259 CA ALA A 20 12.587 4.067 -0.401 1.00 4.53 C ATOM 260 C ALA A 20 11.138 4.295 -0.815 1.00 73.11 C ATOM 261 O ALA A 20 10.838 5.209 -1.583 1.00 41.12 O ATOM 262 CB ALA A 20 12.781 4.423 1.066 1.00 41.10 C ATOM 0 H ALA A 20 13.239 5.822 -1.344 1.00 50.24 H new ATOM 0 HA ALA A 20 12.815 3.010 -0.541 1.00 4.53 H new ATOM 0 HB1 ALA A 20 12.094 3.837 1.677 1.00 41.10 H new ATOM 0 HB2 ALA A 20 13.807 4.203 1.361 1.00 41.10 H new ATOM 0 HB3 ALA A 20 12.581 5.485 1.212 1.00 41.10 H new ATOM 268 N TRP A 21 10.243 3.458 -0.303 1.00 32.02 N ATOM 269 CA TRP A 21 8.824 3.568 -0.621 1.00 53.01 C ATOM 270 C TRP A 21 8.043 4.131 0.561 1.00 12.41 C ATOM 271 O TRP A 21 7.912 3.481 1.597 1.00 3.33 O ATOM 272 CB TRP A 21 8.261 2.202 -1.015 1.00 71.53 C ATOM 273 CG TRP A 21 9.066 1.511 -2.074 1.00 72.32 C ATOM 274 CD1 TRP A 21 9.687 0.299 -1.971 1.00 71.34 C ATOM 275 CD2 TRP A 21 9.338 1.992 -3.395 1.00 13.42 C ATOM 276 NE1 TRP A 21 10.329 -0.002 -3.149 1.00 14.04 N ATOM 277 CE2 TRP A 21 10.129 1.020 -4.038 1.00 51.50 C ATOM 278 CE3 TRP A 21 8.988 3.149 -4.097 1.00 62.32 C ATOM 279 CZ2 TRP A 21 10.575 1.173 -5.348 1.00 25.40 C ATOM 280 CZ3 TRP A 21 9.433 3.298 -5.397 1.00 55.41 C ATOM 281 CH2 TRP A 21 10.218 2.315 -6.012 1.00 25.31 C ATOM 0 H TRP A 21 10.475 2.696 0.334 1.00 32.02 H new ATOM 0 HA TRP A 21 8.718 4.253 -1.462 1.00 53.01 H new ATOM 0 HB2 TRP A 21 8.216 1.567 -0.130 1.00 71.53 H new ATOM 0 HB3 TRP A 21 7.238 2.327 -1.370 1.00 71.53 H new ATOM 0 HD1 TRP A 21 9.675 -0.330 -1.093 1.00 71.34 H new ATOM 0 HE1 TRP A 21 10.867 -0.849 -3.331 1.00 14.04 H new ATOM 0 HE3 TRP A 21 8.381 3.912 -3.632 1.00 62.32 H new ATOM 0 HZ2 TRP A 21 11.182 0.417 -5.824 1.00 25.40 H new ATOM 0 HZ3 TRP A 21 9.171 4.189 -5.948 1.00 55.41 H new ATOM 0 HH2 TRP A 21 10.548 2.461 -7.030 1.00 25.31 H new ATOM 292 N GLY A 22 7.525 5.345 0.399 1.00 54.15 N ATOM 293 CA GLY A 22 6.763 5.975 1.461 1.00 32.22 C ATOM 294 C GLY A 22 5.293 6.114 1.117 1.00 42.22 C ATOM 295 O GLY A 22 4.824 5.554 0.126 1.00 61.51 O ATOM 0 H GLY A 22 7.620 5.903 -0.449 1.00 54.15 H new ATOM 0 HA2 GLY A 22 6.865 5.389 2.374 1.00 32.22 H new ATOM 0 HA3 GLY A 22 7.179 6.961 1.667 1.00 32.22 H new ATOM 299 N CYS A 23 4.563 6.862 1.937 1.00 3.42 N ATOM 300 CA CYS A 23 3.138 7.073 1.717 1.00 74.45 C ATOM 301 C CYS A 23 2.734 8.497 2.086 1.00 21.05 C ATOM 302 O CYS A 23 2.944 8.940 3.216 1.00 10.10 O ATOM 303 CB CYS A 23 2.321 6.071 2.534 1.00 35.55 C ATOM 304 SG CYS A 23 0.696 5.671 1.813 1.00 10.33 S ATOM 0 H CYS A 23 4.936 7.333 2.761 1.00 3.42 H new ATOM 0 HA CYS A 23 2.934 6.920 0.657 1.00 74.45 H new ATOM 0 HB2 CYS A 23 2.896 5.151 2.640 1.00 35.55 H new ATOM 0 HB3 CYS A 23 2.173 6.472 3.537 1.00 35.55 H new ATOM 309 N CYS A 24 2.153 9.210 1.127 1.00 64.51 N ATOM 310 CA CYS A 24 1.720 10.584 1.350 1.00 60.52 C ATOM 311 C CYS A 24 0.246 10.632 1.741 1.00 53.25 C ATOM 312 O CYS A 24 -0.636 10.495 0.892 1.00 1.42 O ATOM 313 CB CYS A 24 1.954 11.424 0.093 1.00 10.42 C ATOM 314 SG CYS A 24 3.617 11.239 -0.627 1.00 1.05 S ATOM 0 H CYS A 24 1.971 8.858 0.187 1.00 64.51 H new ATOM 0 HA CYS A 24 2.309 10.997 2.169 1.00 60.52 H new ATOM 0 HB2 CYS A 24 1.212 11.150 -0.657 1.00 10.42 H new ATOM 0 HB3 CYS A 24 1.789 12.474 0.335 1.00 10.42 H new