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= 0.0111 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00812 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.34 K(o=-1.3,f=-2.6) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 3.837 -1.875 -0.572 1.00 72.13 N ATOM 12 CA ASP A 2 4.180 -3.241 -0.951 1.00 33.12 C ATOM 13 C ASP A 2 3.422 -4.249 -0.092 1.00 64.21 C ATOM 14 O ASP A 2 2.766 -3.881 0.882 1.00 43.34 O ATOM 15 CB ASP A 2 5.686 -3.467 -0.816 1.00 23.41 C ATOM 16 CG ASP A 2 6.482 -2.699 -1.852 1.00 63.14 C ATOM 17 OD1 ASP A 2 6.618 -3.200 -2.988 1.00 71.53 O ATOM 18 OD2 ASP A 2 6.969 -1.596 -1.528 1.00 50.10 O ATOM 0 HA ASP A 2 3.891 -3.387 -1.992 1.00 33.12 H new ATOM 0 HB2 ASP A 2 6.008 -3.166 0.181 1.00 23.41 H new ATOM 0 HB3 ASP A 2 5.901 -4.531 -0.913 1.00 23.41 H new ATOM 23 N MET A 3 3.518 -5.523 -0.461 1.00 14.51 N ATOM 24 CA MET A 3 2.841 -6.584 0.276 1.00 3.32 C ATOM 25 C MET A 3 3.178 -6.513 1.762 1.00 32.13 C ATOM 26 O MET A 3 2.293 -6.601 2.612 1.00 14.05 O ATOM 27 CB MET A 3 3.234 -7.952 -0.283 1.00 61.51 C ATOM 28 CG MET A 3 2.195 -9.033 -0.030 1.00 64.11 C ATOM 29 SD MET A 3 2.570 -10.572 -0.892 1.00 51.10 S ATOM 30 CE MET A 3 2.731 -11.702 0.488 1.00 75.51 C ATOM 0 H MET A 3 4.057 -5.845 -1.265 1.00 14.51 H new ATOM 0 HA MET A 3 1.766 -6.446 0.158 1.00 3.32 H new ATOM 0 HB2 MET A 3 3.400 -7.863 -1.357 1.00 61.51 H new ATOM 0 HB3 MET A 3 4.181 -8.259 0.161 1.00 61.51 H new ATOM 0 HG2 MET A 3 2.131 -9.227 1.041 1.00 64.11 H new ATOM 0 HG3 MET A 3 1.217 -8.672 -0.347 1.00 64.11 H new ATOM 0 HE1 MET A 3 2.964 -12.700 0.116 1.00 75.51 H new ATOM 0 HE2 MET A 3 3.533 -11.363 1.144 1.00 75.51 H new ATOM 0 HE3 MET A 3 1.795 -11.732 1.045 1.00 75.51 H new ATOM 40 N GLU A 4 4.462 -6.354 2.067 1.00 30.20 N ATOM 41 CA GLU A 4 4.914 -6.273 3.451 1.00 35.22 C ATOM 42 C GLU A 4 4.394 -5.003 4.119 1.00 24.34 C ATOM 43 O GLU A 4 3.666 -5.063 5.110 1.00 0.11 O ATOM 44 CB GLU A 4 6.442 -6.308 3.515 1.00 31.02 C ATOM 45 CG GLU A 4 6.985 -6.737 4.868 1.00 51.20 C ATOM 46 CD GLU A 4 8.453 -7.113 4.815 1.00 50.41 C ATOM 47 OE1 GLU A 4 8.752 -8.307 4.605 1.00 12.01 O ATOM 48 OE2 GLU A 4 9.303 -6.213 4.983 1.00 33.22 O ATOM 0 H GLU A 4 5.207 -6.279 1.375 1.00 30.20 H new ATOM 0 HA GLU A 4 4.516 -7.134 3.988 1.00 35.22 H new ATOM 0 HB2 GLU A 4 6.814 -6.991 2.751 1.00 31.02 H new ATOM 0 HB3 GLU A 4 6.830 -5.318 3.274 1.00 31.02 H new ATOM 0 HG2 GLU A 4 6.847 -5.927 5.584 1.00 51.20 H new ATOM 0 HG3 GLU A 4 6.409 -7.587 5.233 1.00 51.20 H new ATOM 55 N VAL A 5 4.775 -3.854 3.570 1.00 64.40 N ATOM 56 CA VAL A 5 4.349 -2.570 4.111 1.00 12.54 C ATOM 57 C VAL A 5 3.224 -1.968 3.277 1.00 50.34 C ATOM 58 O VAL A 5 3.459 -1.431 2.194 1.00 3.01 O ATOM 59 CB VAL A 5 5.519 -1.570 4.173 1.00 40.02 C ATOM 60 CG1 VAL A 5 5.074 -0.266 4.817 1.00 3.20 C ATOM 61 CG2 VAL A 5 6.695 -2.173 4.927 1.00 51.34 C ATOM 0 H VAL A 5 5.378 -3.787 2.750 1.00 64.40 H new ATOM 0 HA VAL A 5 3.988 -2.757 5.122 1.00 12.54 H new ATOM 0 HB VAL A 5 5.842 -1.352 3.155 1.00 40.02 H new ATOM 0 HG11 VAL A 5 5.914 0.428 4.852 1.00 3.20 H new ATOM 0 HG12 VAL A 5 4.266 0.172 4.231 1.00 3.20 H new ATOM 0 HG13 VAL A 5 4.723 -0.462 5.830 1.00 3.20 H new ATOM 0 HG21 VAL A 5 7.513 -1.453 4.961 1.00 51.34 H new ATOM 0 HG22 VAL A 5 6.387 -2.421 5.943 1.00 51.34 H new ATOM 0 HG23 VAL A 5 7.029 -3.077 4.418 1.00 51.34 H new ATOM 71 N SER A 6 2.000 -2.060 3.788 1.00 65.33 N ATOM 72 CA SER A 6 0.837 -1.528 3.088 1.00 43.32 C ATOM 73 C SER A 6 0.454 -0.157 3.637 1.00 75.01 C ATOM 74 O SER A 6 0.890 0.236 4.719 1.00 21.23 O ATOM 75 CB SER A 6 -0.345 -2.490 3.215 1.00 53.15 C ATOM 76 OG SER A 6 -0.481 -2.959 4.545 1.00 62.12 O ATOM 0 H SER A 6 1.788 -2.498 4.684 1.00 65.33 H new ATOM 0 HA SER A 6 1.095 -1.419 2.035 1.00 43.32 H new ATOM 0 HB2 SER A 6 -1.262 -1.987 2.908 1.00 53.15 H new ATOM 0 HB3 SER A 6 -0.204 -3.335 2.541 1.00 53.15 H new ATOM 0 HG SER A 6 -1.245 -3.571 4.600 1.00 62.12 H new ATOM 82 N CYS A 7 -0.366 0.567 2.882 1.00 13.15 N ATOM 83 CA CYS A 7 -0.810 1.894 3.291 1.00 51.41 C ATOM 84 C CYS A 7 -2.312 1.907 3.558 1.00 14.32 C ATOM 85 O CYS A 7 -3.103 2.438 2.777 1.00 24.23 O ATOM 86 CB CYS A 7 -0.464 2.925 2.214 1.00 23.32 C ATOM 87 SG CYS A 7 1.186 3.673 2.404 1.00 24.43 S ATOM 0 H CYS A 7 -0.736 0.257 1.984 1.00 13.15 H new ATOM 0 HA CYS A 7 -0.292 2.154 4.214 1.00 51.41 H new ATOM 0 HB2 CYS A 7 -0.524 2.447 1.236 1.00 23.32 H new ATOM 0 HB3 CYS A 7 -1.214 3.716 2.229 1.00 23.32 H new ATOM 92 N PRO A 8 -2.717 1.310 4.689 1.00 73.53 N ATOM 93 CA PRO A 8 -4.127 1.239 5.086 1.00 4.31 C ATOM 94 C PRO A 8 -4.683 2.600 5.490 1.00 13.14 C ATOM 95 O PRO A 8 -5.864 2.883 5.287 1.00 11.44 O ATOM 96 CB PRO A 8 -4.110 0.290 6.287 1.00 44.21 C ATOM 97 CG PRO A 8 -2.733 0.408 6.843 1.00 24.32 C ATOM 98 CD PRO A 8 -1.830 0.657 5.666 1.00 34.32 C ATOM 0 HA PRO A 8 -4.765 0.902 4.269 1.00 4.31 H new ATOM 0 HB2 PRO A 8 -4.861 0.572 7.025 1.00 44.21 H new ATOM 0 HB3 PRO A 8 -4.329 -0.734 5.985 1.00 44.21 H new ATOM 0 HG2 PRO A 8 -2.671 1.225 7.562 1.00 24.32 H new ATOM 0 HG3 PRO A 8 -2.446 -0.502 7.370 1.00 24.32 H new ATOM 0 HD2 PRO A 8 -0.988 1.295 5.933 1.00 34.32 H new ATOM 0 HD3 PRO A 8 -1.415 -0.272 5.274 1.00 34.32 H new ATOM 106 N ASP A 9 -3.826 3.438 6.063 1.00 53.44 N ATOM 107 CA ASP A 9 -4.233 4.771 6.494 1.00 24.21 C ATOM 108 C ASP A 9 -4.935 5.517 5.364 1.00 13.23 C ATOM 109 O ASP A 9 -5.811 6.347 5.605 1.00 30.13 O ATOM 110 CB ASP A 9 -3.018 5.568 6.971 1.00 43.43 C ATOM 111 CG ASP A 9 -2.268 4.869 8.087 1.00 24.21 C ATOM 112 OD1 ASP A 9 -1.158 5.326 8.434 1.00 32.23 O ATOM 113 OD2 ASP A 9 -2.790 3.865 8.614 1.00 32.23 O ATOM 0 H ASP A 9 -2.846 3.218 6.240 1.00 53.44 H new ATOM 0 HA ASP A 9 -4.934 4.661 7.322 1.00 24.21 H new ATOM 0 HB2 ASP A 9 -2.343 5.733 6.131 1.00 43.43 H new ATOM 0 HB3 ASP A 9 -3.344 6.550 7.315 1.00 43.43 H new ATOM 118 N GLY A 10 -4.544 5.216 4.130 1.00 42.53 N ATOM 119 CA GLY A 10 -5.145 5.869 2.981 1.00 34.52 C ATOM 120 C GLY A 10 -4.191 6.821 2.289 1.00 24.11 C ATOM 121 O GLY A 10 -4.586 7.906 1.863 1.00 3.51 O ATOM 0 H GLY A 10 -3.822 4.532 3.905 1.00 42.53 H new ATOM 0 HA2 GLY A 10 -5.477 5.113 2.270 1.00 34.52 H new ATOM 0 HA3 GLY A 10 -6.031 6.417 3.301 1.00 34.52 H new ATOM 125 N TYR A 11 -2.931 6.416 2.178 1.00 64.30 N ATOM 126 CA TYR A 11 -1.915 7.243 1.537 1.00 75.25 C ATOM 127 C TYR A 11 -1.680 6.797 0.096 1.00 0.45 C ATOM 128 O TYR A 11 -1.971 5.658 -0.270 1.00 4.12 O ATOM 129 CB TYR A 11 -0.605 7.180 2.322 1.00 22.35 C ATOM 130 CG TYR A 11 -0.637 7.960 3.617 1.00 31.55 C ATOM 131 CD1 TYR A 11 -0.781 9.342 3.615 1.00 23.44 C ATOM 132 CD2 TYR A 11 -0.523 7.315 4.843 1.00 71.22 C ATOM 133 CE1 TYR A 11 -0.810 10.059 4.796 1.00 71.51 C ATOM 134 CE2 TYR A 11 -0.553 8.023 6.028 1.00 10.33 C ATOM 135 CZ TYR A 11 -0.696 9.395 6.000 1.00 74.23 C ATOM 136 OH TYR A 11 -0.725 10.104 7.178 1.00 12.44 O ATOM 0 H TYR A 11 -2.588 5.520 2.524 1.00 64.30 H new ATOM 0 HA TYR A 11 -2.274 8.272 1.527 1.00 75.25 H new ATOM 0 HB2 TYR A 11 -0.372 6.138 2.541 1.00 22.35 H new ATOM 0 HB3 TYR A 11 0.202 7.562 1.697 1.00 22.35 H new ATOM 0 HD1 TYR A 11 -0.872 9.865 2.674 1.00 23.44 H new ATOM 0 HD2 TYR A 11 -0.409 6.241 4.869 1.00 71.22 H new ATOM 0 HE1 TYR A 11 -0.921 11.133 4.777 1.00 71.51 H new ATOM 0 HE2 TYR A 11 -0.465 7.506 6.972 1.00 10.33 H new ATOM 0 HH TYR A 11 -0.634 9.487 7.934 1.00 12.44 H new ATOM 146 N THR A 12 -1.150 7.705 -0.718 1.00 20.03 N ATOM 147 CA THR A 12 -0.875 7.408 -2.118 1.00 20.02 C ATOM 148 C THR A 12 0.533 6.850 -2.295 1.00 54.33 C ATOM 149 O THR A 12 1.386 7.001 -1.420 1.00 70.54 O ATOM 150 CB THR A 12 -1.033 8.661 -3.000 1.00 14.05 C ATOM 151 OG1 THR A 12 -0.397 9.782 -2.376 1.00 54.31 O ATOM 152 CG2 THR A 12 -2.503 8.973 -3.237 1.00 72.05 C ATOM 0 H THR A 12 -0.903 8.652 -0.431 1.00 20.03 H new ATOM 0 HA THR A 12 -1.602 6.659 -2.431 1.00 20.02 H new ATOM 0 HB THR A 12 -0.560 8.464 -3.962 1.00 14.05 H new ATOM 0 HG1 THR A 12 -0.500 10.574 -2.943 1.00 54.31 H new ATOM 0 HG21 THR A 12 -2.590 9.862 -3.862 1.00 72.05 H new ATOM 0 HG22 THR A 12 -2.978 8.129 -3.738 1.00 72.05 H new ATOM 0 HG23 THR A 12 -2.996 9.152 -2.281 1.00 72.05 H new ATOM 160 N CYS A 13 0.770 6.206 -3.433 1.00 54.33 N ATOM 161 CA CYS A 13 2.074 5.626 -3.727 1.00 24.25 C ATOM 162 C CYS A 13 2.963 6.627 -4.458 1.00 44.40 C ATOM 163 O CYS A 13 2.610 7.122 -5.529 1.00 12.01 O ATOM 164 CB CYS A 13 1.914 4.359 -4.569 1.00 64.20 C ATOM 165 SG CYS A 13 1.117 2.977 -3.690 1.00 14.11 S ATOM 0 H CYS A 13 0.075 6.073 -4.167 1.00 54.33 H new ATOM 0 HA CYS A 13 2.550 5.368 -2.781 1.00 24.25 H new ATOM 0 HB2 CYS A 13 1.328 4.597 -5.457 1.00 64.20 H new ATOM 0 HB3 CYS A 13 2.897 4.038 -4.913 1.00 64.20 H new ATOM 0 HG CYS A 13 1.025 1.953 -4.485 1.00 14.11 H new ATOM 170 N CYS A 14 4.119 6.922 -3.873 1.00 24.24 N ATOM 171 CA CYS A 14 5.060 7.864 -4.467 1.00 30.11 C ATOM 172 C CYS A 14 6.498 7.489 -4.120 1.00 31.13 C ATOM 173 O CYS A 14 6.742 6.508 -3.417 1.00 20.00 O ATOM 174 CB CYS A 14 4.762 9.286 -3.987 1.00 30.31 C ATOM 175 SG CYS A 14 5.192 9.587 -2.243 1.00 10.05 S ATOM 0 H CYS A 14 4.427 6.522 -2.987 1.00 24.24 H new ATOM 0 HA CYS A 14 4.943 7.821 -5.550 1.00 30.11 H new ATOM 0 HB2 CYS A 14 5.310 9.991 -4.612 1.00 30.31 H new ATOM 0 HB3 CYS A 14 3.701 9.491 -4.129 1.00 30.31 H new ATOM 180 N ARG A 15 7.445 8.277 -4.617 1.00 25.00 N ATOM 181 CA ARG A 15 8.859 8.028 -4.360 1.00 72.35 C ATOM 182 C ARG A 15 9.481 9.181 -3.580 1.00 4.44 C ATOM 183 O ARG A 15 8.978 10.305 -3.604 1.00 54.20 O ATOM 184 CB ARG A 15 9.610 7.825 -5.678 1.00 1.34 C ATOM 185 CG ARG A 15 9.503 9.007 -6.628 1.00 34.31 C ATOM 186 CD ARG A 15 10.202 8.725 -7.948 1.00 44.03 C ATOM 187 NE ARG A 15 10.405 9.941 -8.731 1.00 1.43 N ATOM 188 CZ ARG A 15 11.249 10.026 -9.753 1.00 23.42 C ATOM 189 NH1 ARG A 15 11.965 8.970 -10.114 1.00 62.13 N ATOM 190 NH2 ARG A 15 11.378 11.168 -10.416 1.00 62.31 N ATOM 0 H ARG A 15 7.259 9.093 -5.200 1.00 25.00 H new ATOM 0 HA ARG A 15 8.940 7.122 -3.760 1.00 72.35 H new ATOM 0 HB2 ARG A 15 10.662 7.637 -5.462 1.00 1.34 H new ATOM 0 HB3 ARG A 15 9.223 6.935 -6.174 1.00 1.34 H new ATOM 0 HG2 ARG A 15 8.453 9.233 -6.812 1.00 34.31 H new ATOM 0 HG3 ARG A 15 9.943 9.890 -6.163 1.00 34.31 H new ATOM 0 HD2 ARG A 15 11.166 8.254 -7.754 1.00 44.03 H new ATOM 0 HD3 ARG A 15 9.611 8.016 -8.527 1.00 44.03 H new ATOM 0 HE ARG A 15 9.869 10.771 -8.479 1.00 1.43 H new ATOM 0 HH11 ARG A 15 11.868 8.090 -9.607 1.00 62.13 H new ATOM 0 HH12 ARG A 15 12.613 9.037 -10.899 1.00 62.13 H new ATOM 0 HH21 ARG A 15 10.829 11.982 -10.141 1.00 62.31 H new ATOM 0 HH22 ARG A 15 12.027 11.232 -11.201 1.00 62.31 H new ATOM 204 N LEU A 16 10.579 8.896 -2.887 1.00 54.12 N ATOM 205 CA LEU A 16 11.270 9.909 -2.098 1.00 44.51 C ATOM 206 C LEU A 16 12.432 10.512 -2.883 1.00 34.43 C ATOM 207 O LEU A 16 13.058 9.836 -3.699 1.00 34.23 O ATOM 208 CB LEU A 16 11.783 9.304 -0.791 1.00 23.55 C ATOM 209 CG LEU A 16 10.781 9.249 0.363 1.00 52.42 C ATOM 210 CD1 LEU A 16 10.389 10.654 0.796 1.00 23.41 C ATOM 211 CD2 LEU A 16 9.549 8.450 -0.038 1.00 4.21 C ATOM 0 H LEU A 16 11.009 7.972 -2.856 1.00 54.12 H new ATOM 0 HA LEU A 16 10.559 10.703 -1.869 1.00 44.51 H new ATOM 0 HB2 LEU A 16 12.128 8.290 -0.994 1.00 23.55 H new ATOM 0 HB3 LEU A 16 12.651 9.877 -0.465 1.00 23.55 H new ATOM 0 HG LEU A 16 11.255 8.749 1.207 1.00 52.42 H new ATOM 0 HD11 LEU A 16 9.675 10.596 1.618 1.00 23.41 H new ATOM 0 HD12 LEU A 16 11.277 11.195 1.124 1.00 23.41 H new ATOM 0 HD13 LEU A 16 9.933 11.180 -0.043 1.00 23.41 H new ATOM 0 HD21 LEU A 16 8.847 8.421 0.795 1.00 4.21 H new ATOM 0 HD22 LEU A 16 9.073 8.922 -0.898 1.00 4.21 H new ATOM 0 HD23 LEU A 16 9.844 7.434 -0.299 1.00 4.21 H new ATOM 223 N GLN A 17 12.714 11.785 -2.628 1.00 1.12 N ATOM 224 CA GLN A 17 13.801 12.477 -3.310 1.00 4.24 C ATOM 225 C GLN A 17 15.108 11.702 -3.177 1.00 20.10 C ATOM 226 O GLN A 17 15.874 11.589 -4.134 1.00 4.43 O ATOM 227 CB GLN A 17 13.972 13.888 -2.742 1.00 74.53 C ATOM 228 CG GLN A 17 14.634 14.856 -3.708 1.00 45.05 C ATOM 229 CD GLN A 17 16.089 14.517 -3.969 1.00 30.13 C ATOM 230 OE1 GLN A 17 16.798 14.047 -3.078 1.00 52.20 O ATOM 231 NE2 GLN A 17 16.542 14.753 -5.194 1.00 42.52 N ATOM 0 H GLN A 17 12.205 12.358 -1.955 1.00 1.12 H new ATOM 0 HA GLN A 17 13.546 12.547 -4.368 1.00 4.24 H new ATOM 0 HB2 GLN A 17 12.994 14.279 -2.462 1.00 74.53 H new ATOM 0 HB3 GLN A 17 14.567 13.834 -1.830 1.00 74.53 H new ATOM 0 HG2 GLN A 17 14.089 14.851 -4.652 1.00 45.05 H new ATOM 0 HG3 GLN A 17 14.567 15.867 -3.306 1.00 45.05 H new ATOM 0 HE21 GLN A 17 15.920 15.143 -5.902 1.00 42.52 H new ATOM 0 HE22 GLN A 17 17.513 14.544 -5.428 1.00 42.52 H new ATOM 240 N SER A 18 15.356 11.169 -1.985 1.00 11.13 N ATOM 241 CA SER A 18 16.572 10.408 -1.726 1.00 23.34 C ATOM 242 C SER A 18 16.744 9.293 -2.753 1.00 23.33 C ATOM 243 O SER A 18 17.861 8.977 -3.162 1.00 33.03 O ATOM 244 CB SER A 18 16.538 9.816 -0.315 1.00 44.50 C ATOM 245 OG SER A 18 16.818 10.806 0.660 1.00 53.43 O ATOM 0 H SER A 18 14.731 11.250 -1.183 1.00 11.13 H new ATOM 0 HA SER A 18 17.420 11.087 -1.807 1.00 23.34 H new ATOM 0 HB2 SER A 18 15.558 9.380 -0.124 1.00 44.50 H new ATOM 0 HB3 SER A 18 17.267 9.009 -0.238 1.00 44.50 H new ATOM 0 HG SER A 18 16.789 10.403 1.553 1.00 53.43 H new ATOM 251 N GLY A 19 15.628 8.699 -3.165 1.00 42.34 N ATOM 252 CA GLY A 19 15.676 7.626 -4.141 1.00 31.23 C ATOM 253 C GLY A 19 15.168 6.312 -3.582 1.00 34.41 C ATOM 254 O GLY A 19 15.740 5.255 -3.845 1.00 23.31 O ATOM 0 H GLY A 19 14.692 8.942 -2.840 1.00 42.34 H new ATOM 0 HA2 GLY A 19 15.079 7.903 -5.010 1.00 31.23 H new ATOM 0 HA3 GLY A 19 16.702 7.498 -4.486 1.00 31.23 H new ATOM 258 N ALA A 20 14.090 6.377 -2.807 1.00 52.30 N ATOM 259 CA ALA A 20 13.504 5.183 -2.210 1.00 5.42 C ATOM 260 C ALA A 20 12.000 5.129 -2.454 1.00 22.40 C ATOM 261 O ALA A 20 11.442 5.985 -3.140 1.00 71.42 O ATOM 262 CB ALA A 20 13.801 5.140 -0.718 1.00 70.11 C ATOM 0 H ALA A 20 13.605 7.244 -2.578 1.00 52.30 H new ATOM 0 HA ALA A 20 13.954 4.311 -2.684 1.00 5.42 H new ATOM 0 HB1 ALA A 20 13.358 4.243 -0.284 1.00 70.11 H new ATOM 0 HB2 ALA A 20 14.880 5.123 -0.562 1.00 70.11 H new ATOM 0 HB3 ALA A 20 13.379 6.022 -0.237 1.00 70.11 H new ATOM 268 N TRP A 21 11.351 4.117 -1.889 1.00 53.31 N ATOM 269 CA TRP A 21 9.910 3.951 -2.047 1.00 3.03 C ATOM 270 C TRP A 21 9.173 4.355 -0.774 1.00 63.35 C ATOM 271 O TRP A 21 9.751 4.365 0.312 1.00 75.41 O ATOM 272 CB TRP A 21 9.580 2.501 -2.404 1.00 54.12 C ATOM 273 CG TRP A 21 9.967 1.523 -1.337 1.00 34.04 C ATOM 274 CD1 TRP A 21 11.091 0.749 -1.303 1.00 4.23 C ATOM 275 CD2 TRP A 21 9.228 1.213 -0.150 1.00 1.23 C ATOM 276 NE1 TRP A 21 11.097 -0.023 -0.166 1.00 74.12 N ATOM 277 CE2 TRP A 21 9.965 0.244 0.558 1.00 21.42 C ATOM 278 CE3 TRP A 21 8.018 1.662 0.385 1.00 75.21 C ATOM 279 CZ2 TRP A 21 9.529 -0.284 1.771 1.00 53.24 C ATOM 280 CZ3 TRP A 21 7.586 1.137 1.588 1.00 13.22 C ATOM 281 CH2 TRP A 21 8.340 0.173 2.271 1.00 52.43 C ATOM 0 H TRP A 21 11.799 3.400 -1.318 1.00 53.31 H new ATOM 0 HA TRP A 21 9.580 4.601 -2.857 1.00 3.03 H new ATOM 0 HB2 TRP A 21 8.510 2.416 -2.594 1.00 54.12 H new ATOM 0 HB3 TRP A 21 10.090 2.237 -3.330 1.00 54.12 H new ATOM 0 HD1 TRP A 21 11.862 0.744 -2.059 1.00 4.23 H new ATOM 0 HE1 TRP A 21 11.826 -0.687 0.096 1.00 74.12 H new ATOM 0 HE3 TRP A 21 7.431 2.406 -0.132 1.00 75.21 H new ATOM 0 HZ2 TRP A 21 10.109 -1.027 2.298 1.00 53.24 H new ATOM 0 HZ3 TRP A 21 6.651 1.475 2.009 1.00 13.22 H new ATOM 0 HH2 TRP A 21 7.976 -0.217 3.210 1.00 52.43 H new ATOM 292 N GLY A 22 7.894 4.687 -0.917 1.00 13.23 N ATOM 293 CA GLY A 22 7.099 5.087 0.230 1.00 3.01 C ATOM 294 C GLY A 22 5.749 5.650 -0.168 1.00 22.33 C ATOM 295 O GLY A 22 5.393 5.655 -1.346 1.00 61.35 O ATOM 0 H GLY A 22 7.394 4.686 -1.806 1.00 13.23 H new ATOM 0 HA2 GLY A 22 6.952 4.227 0.884 1.00 3.01 H new ATOM 0 HA3 GLY A 22 7.646 5.835 0.804 1.00 3.01 H new ATOM 299 N CYS A 23 4.994 6.124 0.817 1.00 21.15 N ATOM 300 CA CYS A 23 3.674 6.690 0.566 1.00 62.44 C ATOM 301 C CYS A 23 3.713 8.213 0.636 1.00 1.52 C ATOM 302 O CYS A 23 4.697 8.800 1.088 1.00 13.34 O ATOM 303 CB CYS A 23 2.662 6.147 1.577 1.00 64.02 C ATOM 304 SG CYS A 23 1.498 4.930 0.883 1.00 31.23 S ATOM 0 H CYS A 23 5.274 6.127 1.798 1.00 21.15 H new ATOM 0 HA CYS A 23 3.366 6.398 -0.438 1.00 62.44 H new ATOM 0 HB2 CYS A 23 3.202 5.687 2.404 1.00 64.02 H new ATOM 0 HB3 CYS A 23 2.095 6.981 1.991 1.00 64.02 H new ATOM 309 N CYS A 24 2.636 8.849 0.186 1.00 22.41 N ATOM 310 CA CYS A 24 2.546 10.304 0.197 1.00 35.42 C ATOM 311 C CYS A 24 1.251 10.763 0.862 1.00 23.15 C ATOM 312 O CYS A 24 0.173 10.250 0.563 1.00 14.43 O ATOM 313 CB CYS A 24 2.621 10.851 -1.229 1.00 53.14 C ATOM 314 SG CYS A 24 4.294 11.354 -1.746 1.00 13.34 S ATOM 0 H CYS A 24 1.813 8.379 -0.191 1.00 22.41 H new ATOM 0 HA CYS A 24 3.387 10.691 0.772 1.00 35.42 H new ATOM 0 HB2 CYS A 24 2.253 10.091 -1.918 1.00 53.14 H new ATOM 0 HB3 CYS A 24 1.953 11.708 -1.313 1.00 53.14 H new