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= 0.038 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0268 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) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 4.927 -1.942 0.009 1.00 21.01 N ATOM 12 CA ASP A 2 5.473 -3.291 0.104 1.00 72.12 C ATOM 13 C ASP A 2 4.452 -4.249 0.711 1.00 43.23 C ATOM 14 O ASP A 2 3.400 -3.828 1.189 1.00 13.34 O ATOM 15 CB ASP A 2 6.751 -3.289 0.943 1.00 22.24 C ATOM 16 CG ASP A 2 7.747 -2.245 0.479 1.00 3.22 C ATOM 17 OD1 ASP A 2 7.904 -2.078 -0.749 1.00 31.13 O ATOM 18 OD2 ASP A 2 8.370 -1.593 1.344 1.00 75.42 O ATOM 0 HA ASP A 2 5.710 -3.632 -0.904 1.00 72.12 H new ATOM 0 HB2 ASP A 2 6.496 -3.105 1.987 1.00 22.24 H new ATOM 0 HB3 ASP A 2 7.214 -4.275 0.896 1.00 22.24 H new ATOM 23 N MET A 3 4.771 -5.539 0.686 1.00 41.32 N ATOM 24 CA MET A 3 3.882 -6.556 1.234 1.00 75.12 C ATOM 25 C MET A 3 3.718 -6.381 2.740 1.00 12.22 C ATOM 26 O MET A 3 2.602 -6.400 3.258 1.00 12.11 O ATOM 27 CB MET A 3 4.421 -7.955 0.927 1.00 11.50 C ATOM 28 CG MET A 3 4.676 -8.196 -0.552 1.00 23.42 C ATOM 29 SD MET A 3 5.777 -9.594 -0.847 1.00 42.50 S ATOM 30 CE MET A 3 4.717 -10.963 -0.390 1.00 13.42 C ATOM 0 H MET A 3 5.638 -5.904 0.292 1.00 41.32 H new ATOM 0 HA MET A 3 2.905 -6.440 0.764 1.00 75.12 H new ATOM 0 HB2 MET A 3 5.350 -8.107 1.477 1.00 11.50 H new ATOM 0 HB3 MET A 3 3.710 -8.697 1.291 1.00 11.50 H new ATOM 0 HG2 MET A 3 3.726 -8.373 -1.056 1.00 23.42 H new ATOM 0 HG3 MET A 3 5.109 -7.298 -0.993 1.00 23.42 H new ATOM 0 HE1 MET A 3 5.258 -11.901 -0.519 1.00 13.42 H new ATOM 0 HE2 MET A 3 4.416 -10.858 0.652 1.00 13.42 H new ATOM 0 HE3 MET A 3 3.831 -10.965 -1.025 1.00 13.42 H new ATOM 40 N GLU A 4 4.837 -6.210 3.437 1.00 61.40 N ATOM 41 CA GLU A 4 4.816 -6.033 4.884 1.00 32.01 C ATOM 42 C GLU A 4 4.220 -4.679 5.258 1.00 51.34 C ATOM 43 O GLU A 4 3.218 -4.604 5.969 1.00 3.45 O ATOM 44 CB GLU A 4 6.230 -6.156 5.456 1.00 14.42 C ATOM 45 CG GLU A 4 6.867 -7.514 5.217 1.00 4.10 C ATOM 46 CD GLU A 4 8.258 -7.618 5.812 1.00 63.22 C ATOM 47 OE1 GLU A 4 8.990 -8.561 5.445 1.00 24.20 O ATOM 48 OE2 GLU A 4 8.615 -6.758 6.644 1.00 54.24 O ATOM 0 H GLU A 4 5.769 -6.190 3.023 1.00 61.40 H new ATOM 0 HA GLU A 4 4.190 -6.816 5.311 1.00 32.01 H new ATOM 0 HB2 GLU A 4 6.860 -5.385 5.013 1.00 14.42 H new ATOM 0 HB3 GLU A 4 6.197 -5.963 6.528 1.00 14.42 H new ATOM 0 HG2 GLU A 4 6.233 -8.289 5.647 1.00 4.10 H new ATOM 0 HG3 GLU A 4 6.919 -7.703 4.145 1.00 4.10 H new ATOM 55 N VAL A 5 4.844 -3.610 4.772 1.00 31.11 N ATOM 56 CA VAL A 5 4.376 -2.258 5.054 1.00 62.15 C ATOM 57 C VAL A 5 3.376 -1.792 4.001 1.00 24.21 C ATOM 58 O VAL A 5 3.708 -1.684 2.820 1.00 35.14 O ATOM 59 CB VAL A 5 5.547 -1.260 5.111 1.00 44.42 C ATOM 60 CG1 VAL A 5 5.066 0.101 5.591 1.00 3.04 C ATOM 61 CG2 VAL A 5 6.656 -1.790 6.008 1.00 54.20 C ATOM 0 H VAL A 5 5.674 -3.654 4.181 1.00 31.11 H new ATOM 0 HA VAL A 5 3.887 -2.289 6.027 1.00 62.15 H new ATOM 0 HB VAL A 5 5.950 -1.142 4.105 1.00 44.42 H new ATOM 0 HG11 VAL A 5 5.907 0.793 5.625 1.00 3.04 H new ATOM 0 HG12 VAL A 5 4.310 0.482 4.905 1.00 3.04 H new ATOM 0 HG13 VAL A 5 4.636 0.004 6.588 1.00 3.04 H new ATOM 0 HG21 VAL A 5 7.475 -1.072 6.036 1.00 54.20 H new ATOM 0 HG22 VAL A 5 6.269 -1.939 7.016 1.00 54.20 H new ATOM 0 HG23 VAL A 5 7.019 -2.740 5.615 1.00 54.20 H new ATOM 71 N SER A 6 2.151 -1.517 4.437 1.00 4.13 N ATOM 72 CA SER A 6 1.101 -1.065 3.532 1.00 22.31 C ATOM 73 C SER A 6 0.680 0.364 3.859 1.00 14.02 C ATOM 74 O SER A 6 1.205 0.982 4.786 1.00 54.11 O ATOM 75 CB SER A 6 -0.109 -1.998 3.615 1.00 1.33 C ATOM 76 OG SER A 6 -0.920 -1.885 2.459 1.00 62.34 O ATOM 0 H SER A 6 1.861 -1.599 5.411 1.00 4.13 H new ATOM 0 HA SER A 6 1.497 -1.085 2.517 1.00 22.31 H new ATOM 0 HB2 SER A 6 0.229 -3.028 3.727 1.00 1.33 H new ATOM 0 HB3 SER A 6 -0.697 -1.758 4.501 1.00 1.33 H new ATOM 0 HG SER A 6 -1.685 -2.492 2.536 1.00 62.34 H new ATOM 82 N CYS A 7 -0.272 0.884 3.091 1.00 34.35 N ATOM 83 CA CYS A 7 -0.766 2.240 3.297 1.00 20.02 C ATOM 84 C CYS A 7 -2.257 2.233 3.622 1.00 70.23 C ATOM 85 O CYS A 7 -3.098 2.599 2.801 1.00 52.32 O ATOM 86 CB CYS A 7 -0.508 3.093 2.054 1.00 44.22 C ATOM 87 SG CYS A 7 1.243 3.170 1.555 1.00 31.04 S ATOM 0 H CYS A 7 -0.717 0.386 2.320 1.00 34.35 H new ATOM 0 HA CYS A 7 -0.230 2.670 4.143 1.00 20.02 H new ATOM 0 HB2 CYS A 7 -1.094 2.695 1.225 1.00 44.22 H new ATOM 0 HB3 CYS A 7 -0.866 4.105 2.240 1.00 44.22 H new ATOM 92 N PRO A 8 -2.594 1.806 4.848 1.00 65.21 N ATOM 93 CA PRO A 8 -3.983 1.741 5.310 1.00 52.11 C ATOM 94 C PRO A 8 -4.590 3.125 5.518 1.00 22.55 C ATOM 95 O PRO A 8 -5.787 3.326 5.311 1.00 25.31 O ATOM 96 CB PRO A 8 -3.879 0.996 6.643 1.00 14.22 C ATOM 97 CG PRO A 8 -2.491 1.258 7.116 1.00 31.40 C ATOM 98 CD PRO A 8 -1.643 1.354 5.878 1.00 72.21 C ATOM 0 HA PRO A 8 -4.632 1.253 4.583 1.00 52.11 H new ATOM 0 HB2 PRO A 8 -4.616 1.360 7.358 1.00 14.22 H new ATOM 0 HB3 PRO A 8 -4.059 -0.071 6.515 1.00 14.22 H new ATOM 0 HG2 PRO A 8 -2.443 2.181 7.694 1.00 31.40 H new ATOM 0 HG3 PRO A 8 -2.142 0.456 7.767 1.00 31.40 H new ATOM 0 HD2 PRO A 8 -0.823 2.061 6.006 1.00 72.21 H new ATOM 0 HD3 PRO A 8 -1.198 0.393 5.620 1.00 72.21 H new ATOM 106 N ASP A 9 -3.757 4.075 5.929 1.00 31.41 N ATOM 107 CA ASP A 9 -4.211 5.440 6.164 1.00 14.21 C ATOM 108 C ASP A 9 -4.967 5.978 4.953 1.00 61.33 C ATOM 109 O ASP A 9 -5.873 6.799 5.088 1.00 71.34 O ATOM 110 CB ASP A 9 -3.023 6.348 6.483 1.00 4.13 C ATOM 111 CG ASP A 9 -2.184 5.822 7.632 1.00 54.11 C ATOM 112 OD1 ASP A 9 -2.761 5.520 8.698 1.00 60.01 O ATOM 113 OD2 ASP A 9 -0.952 5.712 7.464 1.00 30.45 O ATOM 0 H ASP A 9 -2.764 3.924 6.106 1.00 31.41 H new ATOM 0 HA ASP A 9 -4.889 5.429 7.017 1.00 14.21 H new ATOM 0 HB2 ASP A 9 -2.397 6.448 5.596 1.00 4.13 H new ATOM 0 HB3 ASP A 9 -3.388 7.345 6.730 1.00 4.13 H new ATOM 118 N GLY A 10 -4.586 5.509 3.768 1.00 31.11 N ATOM 119 CA GLY A 10 -5.237 5.954 2.550 1.00 41.41 C ATOM 120 C GLY A 10 -4.363 6.885 1.733 1.00 52.41 C ATOM 121 O GLY A 10 -4.848 7.864 1.165 1.00 52.21 O ATOM 0 H GLY A 10 -3.838 4.829 3.630 1.00 31.11 H new ATOM 0 HA2 GLY A 10 -5.503 5.087 1.946 1.00 41.41 H new ATOM 0 HA3 GLY A 10 -6.167 6.463 2.804 1.00 41.41 H new ATOM 125 N TYR A 11 -3.071 6.582 1.674 1.00 33.03 N ATOM 126 CA TYR A 11 -2.127 7.401 0.924 1.00 0.52 C ATOM 127 C TYR A 11 -1.771 6.744 -0.406 1.00 33.34 C ATOM 128 O TYR A 11 -1.925 5.534 -0.575 1.00 23.41 O ATOM 129 CB TYR A 11 -0.858 7.636 1.746 1.00 70.44 C ATOM 130 CG TYR A 11 -0.989 8.751 2.758 1.00 33.33 C ATOM 131 CD1 TYR A 11 -1.448 10.007 2.381 1.00 0.15 C ATOM 132 CD2 TYR A 11 -0.654 8.549 4.091 1.00 20.52 C ATOM 133 CE1 TYR A 11 -1.569 11.029 3.303 1.00 50.31 C ATOM 134 CE2 TYR A 11 -0.773 9.564 5.020 1.00 52.32 C ATOM 135 CZ TYR A 11 -1.231 10.803 4.621 1.00 61.22 C ATOM 136 OH TYR A 11 -1.350 11.818 5.543 1.00 63.35 O ATOM 0 H TYR A 11 -2.654 5.775 2.137 1.00 33.03 H new ATOM 0 HA TYR A 11 -2.602 8.360 0.718 1.00 0.52 H new ATOM 0 HB2 TYR A 11 -0.596 6.714 2.266 1.00 70.44 H new ATOM 0 HB3 TYR A 11 -0.035 7.866 1.070 1.00 70.44 H new ATOM 0 HD1 TYR A 11 -1.715 10.188 1.350 1.00 0.15 H new ATOM 0 HD2 TYR A 11 -0.294 7.581 4.406 1.00 20.52 H new ATOM 0 HE1 TYR A 11 -1.926 12.000 2.993 1.00 50.31 H new ATOM 0 HE2 TYR A 11 -0.509 9.389 6.053 1.00 52.32 H new ATOM 0 HH TYR A 11 -1.072 11.493 6.425 1.00 63.35 H new ATOM 146 N THR A 12 -1.294 7.550 -1.348 1.00 51.55 N ATOM 147 CA THR A 12 -0.916 7.049 -2.664 1.00 14.31 C ATOM 148 C THR A 12 0.549 6.629 -2.692 1.00 74.23 C ATOM 149 O THR A 12 1.319 6.965 -1.792 1.00 61.15 O ATOM 150 CB THR A 12 -1.157 8.106 -3.758 1.00 44.51 C ATOM 151 OG1 THR A 12 -0.864 9.413 -3.250 1.00 21.22 O ATOM 152 CG2 THR A 12 -2.595 8.059 -4.250 1.00 73.21 C ATOM 0 H THR A 12 -1.160 8.554 -1.225 1.00 51.55 H new ATOM 0 HA THR A 12 -1.544 6.181 -2.864 1.00 14.31 H new ATOM 0 HB THR A 12 -0.496 7.885 -4.596 1.00 44.51 H new ATOM 0 HG1 THR A 12 -1.018 10.079 -3.952 1.00 21.22 H new ATOM 0 HG21 THR A 12 -2.740 8.815 -5.022 1.00 73.21 H new ATOM 0 HG22 THR A 12 -2.806 7.073 -4.663 1.00 73.21 H new ATOM 0 HG23 THR A 12 -3.271 8.256 -3.418 1.00 73.21 H new ATOM 160 N CYS A 13 0.928 5.892 -3.731 1.00 51.42 N ATOM 161 CA CYS A 13 2.301 5.426 -3.878 1.00 22.33 C ATOM 162 C CYS A 13 3.196 6.532 -4.428 1.00 50.34 C ATOM 163 O CYS A 13 2.921 7.100 -5.486 1.00 61.42 O ATOM 164 CB CYS A 13 2.352 4.207 -4.801 1.00 21.20 C ATOM 165 SG CYS A 13 3.660 3.010 -4.382 1.00 2.44 S ATOM 0 H CYS A 13 0.303 5.605 -4.484 1.00 51.42 H new ATOM 0 HA CYS A 13 2.669 5.143 -2.892 1.00 22.33 H new ATOM 0 HB2 CYS A 13 1.387 3.700 -4.770 1.00 21.20 H new ATOM 0 HB3 CYS A 13 2.500 4.547 -5.826 1.00 21.20 H new ATOM 0 HG CYS A 13 3.621 2.014 -5.217 1.00 2.44 H new ATOM 170 N CYS A 14 4.268 6.834 -3.704 1.00 1.23 N ATOM 171 CA CYS A 14 5.204 7.872 -4.118 1.00 1.42 C ATOM 172 C CYS A 14 6.642 7.367 -4.049 1.00 4.15 C ATOM 173 O CYS A 14 6.892 6.223 -3.669 1.00 35.22 O ATOM 174 CB CYS A 14 5.045 9.113 -3.237 1.00 32.02 C ATOM 175 SG CYS A 14 3.317 9.635 -2.994 1.00 14.33 S ATOM 0 H CYS A 14 4.510 6.374 -2.826 1.00 1.23 H new ATOM 0 HA CYS A 14 4.980 8.137 -5.151 1.00 1.42 H new ATOM 0 HB2 CYS A 14 5.494 8.915 -2.264 1.00 32.02 H new ATOM 0 HB3 CYS A 14 5.603 9.936 -3.683 1.00 32.02 H new ATOM 180 N ARG A 15 7.585 8.229 -4.418 1.00 33.53 N ATOM 181 CA ARG A 15 8.998 7.870 -4.398 1.00 74.25 C ATOM 182 C ARG A 15 9.799 8.863 -3.562 1.00 63.21 C ATOM 183 O ARG A 15 9.652 10.077 -3.709 1.00 74.25 O ATOM 184 CB ARG A 15 9.553 7.822 -5.823 1.00 71.51 C ATOM 185 CG ARG A 15 9.134 9.005 -6.680 1.00 63.24 C ATOM 186 CD ARG A 15 7.892 8.688 -7.498 1.00 40.24 C ATOM 187 NE ARG A 15 7.860 9.432 -8.755 1.00 60.30 N ATOM 188 CZ ARG A 15 7.458 10.694 -8.852 1.00 42.10 C ATOM 189 NH1 ARG A 15 7.057 11.350 -7.772 1.00 40.42 N ATOM 190 NH2 ARG A 15 7.458 11.303 -10.031 1.00 72.31 N ATOM 0 H ARG A 15 7.396 9.180 -4.734 1.00 33.53 H new ATOM 0 HA ARG A 15 9.091 6.883 -3.945 1.00 74.25 H new ATOM 0 HB2 ARG A 15 10.641 7.784 -5.779 1.00 71.51 H new ATOM 0 HB3 ARG A 15 9.221 6.901 -6.302 1.00 71.51 H new ATOM 0 HG2 ARG A 15 8.941 9.867 -6.042 1.00 63.24 H new ATOM 0 HG3 ARG A 15 9.951 9.279 -7.348 1.00 63.24 H new ATOM 0 HD2 ARG A 15 7.860 7.619 -7.709 1.00 40.24 H new ATOM 0 HD3 ARG A 15 7.003 8.925 -6.914 1.00 40.24 H new ATOM 0 HE ARG A 15 8.163 8.956 -9.605 1.00 60.30 H new ATOM 0 HH11 ARG A 15 7.057 10.885 -6.864 1.00 40.42 H new ATOM 0 HH12 ARG A 15 6.749 12.319 -7.849 1.00 40.42 H new ATOM 0 HH21 ARG A 15 7.767 10.802 -10.864 1.00 72.31 H new ATOM 0 HH22 ARG A 15 7.149 12.272 -10.104 1.00 72.31 H new ATOM 204 N LEU A 16 10.647 8.339 -2.684 1.00 5.31 N ATOM 205 CA LEU A 16 11.473 9.179 -1.823 1.00 12.41 C ATOM 206 C LEU A 16 12.807 9.498 -2.490 1.00 52.43 C ATOM 207 O LEU A 16 13.460 8.616 -3.046 1.00 74.32 O ATOM 208 CB LEU A 16 11.714 8.487 -0.481 1.00 31.44 C ATOM 209 CG LEU A 16 10.503 8.380 0.447 1.00 51.21 C ATOM 210 CD1 LEU A 16 10.732 7.311 1.504 1.00 61.35 C ATOM 211 CD2 LEU A 16 10.211 9.724 1.100 1.00 63.55 C ATOM 0 H LEU A 16 10.781 7.337 -2.549 1.00 5.31 H new ATOM 0 HA LEU A 16 10.941 10.115 -1.652 1.00 12.41 H new ATOM 0 HB2 LEU A 16 12.087 7.482 -0.675 1.00 31.44 H new ATOM 0 HB3 LEU A 16 12.503 9.024 0.045 1.00 31.44 H new ATOM 0 HG LEU A 16 9.637 8.092 -0.149 1.00 51.21 H new ATOM 0 HD11 LEU A 16 9.860 7.250 2.155 1.00 61.35 H new ATOM 0 HD12 LEU A 16 10.891 6.348 1.019 1.00 61.35 H new ATOM 0 HD13 LEU A 16 11.610 7.568 2.097 1.00 61.35 H new ATOM 0 HD21 LEU A 16 9.346 9.629 1.757 1.00 63.55 H new ATOM 0 HD22 LEU A 16 11.076 10.041 1.682 1.00 63.55 H new ATOM 0 HD23 LEU A 16 10.001 10.465 0.329 1.00 63.55 H new ATOM 223 N GLN A 17 13.205 10.765 -2.429 1.00 25.22 N ATOM 224 CA GLN A 17 14.463 11.199 -3.026 1.00 53.21 C ATOM 225 C GLN A 17 15.625 10.345 -2.531 1.00 32.15 C ATOM 226 O GLN A 17 16.557 10.054 -3.279 1.00 64.52 O ATOM 227 CB GLN A 17 14.723 12.672 -2.704 1.00 31.32 C ATOM 228 CG GLN A 17 14.892 12.949 -1.219 1.00 23.33 C ATOM 229 CD GLN A 17 14.397 14.325 -0.822 1.00 4.54 C ATOM 230 OE1 GLN A 17 14.846 15.338 -1.360 1.00 1.25 O ATOM 231 NE2 GLN A 17 13.467 14.370 0.125 1.00 51.22 N ATOM 0 H GLN A 17 12.675 11.508 -1.973 1.00 25.22 H new ATOM 0 HA GLN A 17 14.383 11.079 -4.106 1.00 53.21 H new ATOM 0 HB2 GLN A 17 15.620 12.998 -3.230 1.00 31.32 H new ATOM 0 HB3 GLN A 17 13.895 13.270 -3.085 1.00 31.32 H new ATOM 0 HG2 GLN A 17 14.351 12.194 -0.649 1.00 23.33 H new ATOM 0 HG3 GLN A 17 15.945 12.855 -0.953 1.00 23.33 H new ATOM 0 HE21 GLN A 17 13.123 13.506 0.544 1.00 51.22 H new ATOM 0 HE22 GLN A 17 13.096 15.269 0.434 1.00 51.22 H new ATOM 240 N SER A 18 15.562 9.947 -1.264 1.00 20.31 N ATOM 241 CA SER A 18 16.611 9.129 -0.667 1.00 4.02 C ATOM 242 C SER A 18 16.896 7.900 -1.524 1.00 63.33 C ATOM 243 O SER A 18 18.039 7.459 -1.637 1.00 63.02 O ATOM 244 CB SER A 18 16.210 8.698 0.745 1.00 2.02 C ATOM 245 OG SER A 18 16.832 7.476 1.101 1.00 21.44 O ATOM 0 H SER A 18 14.796 10.178 -0.632 1.00 20.31 H new ATOM 0 HA SER A 18 17.518 9.730 -0.612 1.00 4.02 H new ATOM 0 HB2 SER A 18 16.489 9.473 1.458 1.00 2.02 H new ATOM 0 HB3 SER A 18 15.127 8.588 0.801 1.00 2.02 H new ATOM 0 HG SER A 18 16.561 7.223 2.008 1.00 21.44 H new ATOM 251 N GLY A 19 15.846 7.350 -2.128 1.00 4.34 N ATOM 252 CA GLY A 19 16.003 6.177 -2.967 1.00 43.12 C ATOM 253 C GLY A 19 15.204 4.992 -2.463 1.00 22.14 C ATOM 254 O GLY A 19 15.708 3.870 -2.414 1.00 42.34 O ATOM 0 H GLY A 19 14.890 7.697 -2.051 1.00 4.34 H new ATOM 0 HA2 GLY A 19 15.690 6.417 -3.983 1.00 43.12 H new ATOM 0 HA3 GLY A 19 17.058 5.906 -3.014 1.00 43.12 H new ATOM 258 N ALA A 20 13.955 5.241 -2.084 1.00 31.32 N ATOM 259 CA ALA A 20 13.085 4.185 -1.581 1.00 14.25 C ATOM 260 C ALA A 20 11.623 4.478 -1.902 1.00 42.54 C ATOM 261 O ALA A 20 11.275 5.594 -2.291 1.00 23.34 O ATOM 262 CB ALA A 20 13.273 4.017 -0.080 1.00 60.52 C ATOM 0 H ALA A 20 13.523 6.164 -2.116 1.00 31.32 H new ATOM 0 HA ALA A 20 13.360 3.255 -2.078 1.00 14.25 H new ATOM 0 HB1 ALA A 20 12.617 3.225 0.282 1.00 60.52 H new ATOM 0 HB2 ALA A 20 14.310 3.754 0.130 1.00 60.52 H new ATOM 0 HB3 ALA A 20 13.027 4.951 0.424 1.00 60.52 H new ATOM 268 N TRP A 21 10.773 3.471 -1.740 1.00 1.45 N ATOM 269 CA TRP A 21 9.349 3.622 -2.014 1.00 35.10 C ATOM 270 C TRP A 21 8.577 3.930 -0.735 1.00 44.23 C ATOM 271 O TRP A 21 8.866 3.375 0.324 1.00 3.20 O ATOM 272 CB TRP A 21 8.796 2.352 -2.664 1.00 4.13 C ATOM 273 CG TRP A 21 9.513 1.970 -3.923 1.00 72.53 C ATOM 274 CD1 TRP A 21 10.617 1.173 -4.028 1.00 72.55 C ATOM 275 CD2 TRP A 21 9.176 2.370 -5.256 1.00 71.41 C ATOM 276 NE1 TRP A 21 10.987 1.053 -5.346 1.00 55.05 N ATOM 277 CE2 TRP A 21 10.118 1.777 -6.120 1.00 1.24 C ATOM 278 CE3 TRP A 21 8.169 3.169 -5.804 1.00 61.43 C ATOM 279 CZ2 TRP A 21 10.082 1.961 -7.499 1.00 52.12 C ATOM 280 CZ3 TRP A 21 8.135 3.350 -7.174 1.00 14.53 C ATOM 281 CH2 TRP A 21 9.085 2.748 -8.009 1.00 2.52 C ATOM 0 H TRP A 21 11.045 2.541 -1.420 1.00 1.45 H new ATOM 0 HA TRP A 21 9.224 4.458 -2.702 1.00 35.10 H new ATOM 0 HB2 TRP A 21 8.863 1.529 -1.952 1.00 4.13 H new ATOM 0 HB3 TRP A 21 7.739 2.497 -2.886 1.00 4.13 H new ATOM 0 HD1 TRP A 21 11.125 0.706 -3.197 1.00 72.55 H new ATOM 0 HE1 TRP A 21 11.780 0.513 -5.692 1.00 55.05 H new ATOM 0 HE3 TRP A 21 7.431 3.636 -5.169 1.00 61.43 H new ATOM 0 HZ2 TRP A 21 10.815 1.499 -8.144 1.00 52.12 H new ATOM 0 HZ3 TRP A 21 7.362 3.967 -7.608 1.00 14.53 H new ATOM 0 HH2 TRP A 21 9.030 2.908 -9.076 1.00 2.52 H new ATOM 292 N GLY A 22 7.594 4.819 -0.842 1.00 3.15 N ATOM 293 CA GLY A 22 6.797 5.185 0.315 1.00 50.05 C ATOM 294 C GLY A 22 5.394 5.619 -0.062 1.00 62.44 C ATOM 295 O GLY A 22 4.899 5.278 -1.137 1.00 13.10 O ATOM 0 H GLY A 22 7.335 5.292 -1.708 1.00 3.15 H new ATOM 0 HA2 GLY A 22 6.741 4.336 0.997 1.00 50.05 H new ATOM 0 HA3 GLY A 22 7.292 5.994 0.853 1.00 50.05 H new ATOM 299 N CYS A 23 4.751 6.371 0.824 1.00 31.12 N ATOM 300 CA CYS A 23 3.396 6.850 0.581 1.00 12.20 C ATOM 301 C CYS A 23 3.266 8.325 0.951 1.00 51.14 C ATOM 302 O CYS A 23 3.790 8.769 1.973 1.00 72.12 O ATOM 303 CB CYS A 23 2.388 6.022 1.381 1.00 42.11 C ATOM 304 SG CYS A 23 1.500 4.776 0.393 1.00 34.43 S ATOM 0 H CYS A 23 5.147 6.662 1.718 1.00 31.12 H new ATOM 0 HA CYS A 23 3.184 6.740 -0.482 1.00 12.20 H new ATOM 0 HB2 CYS A 23 2.911 5.520 2.195 1.00 42.11 H new ATOM 0 HB3 CYS A 23 1.661 6.695 1.836 1.00 42.11 H new ATOM 309 N CYS A 24 2.564 9.080 0.112 1.00 61.21 N ATOM 310 CA CYS A 24 2.365 10.504 0.349 1.00 55.44 C ATOM 311 C CYS A 24 0.986 10.948 -0.134 1.00 4.14 C ATOM 312 O CYS A 24 0.154 10.122 -0.509 1.00 42.33 O ATOM 313 CB CYS A 24 3.451 11.317 -0.359 1.00 14.42 C ATOM 314 SG CYS A 24 3.246 11.417 -2.166 1.00 63.23 S ATOM 0 H CYS A 24 2.124 8.729 -0.738 1.00 61.21 H new ATOM 0 HA CYS A 24 2.430 10.681 1.423 1.00 55.44 H new ATOM 0 HB2 CYS A 24 3.459 12.327 0.051 1.00 14.42 H new ATOM 0 HB3 CYS A 24 4.423 10.875 -0.138 1.00 14.42 H new