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= -0.0643 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot -0:sc= 0.44 USER MOD Single : A 17 GLN : amide:sc= -0.037 K(o=-0.037,f=-0.95) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 4.659 -2.590 -1.931 1.00 31.15 N ATOM 12 CA ASP A 2 4.586 -4.045 -2.003 1.00 55.20 C ATOM 13 C ASP A 2 3.825 -4.611 -0.808 1.00 3.23 C ATOM 14 O ASP A 2 3.307 -3.863 0.021 1.00 23.22 O ATOM 15 CB ASP A 2 5.991 -4.645 -2.060 1.00 71.43 C ATOM 16 CG ASP A 2 6.926 -4.030 -1.038 1.00 34.05 C ATOM 17 OD1 ASP A 2 6.583 -4.044 0.164 1.00 45.03 O ATOM 18 OD2 ASP A 2 8.000 -3.535 -1.438 1.00 73.21 O ATOM 0 HA ASP A 2 4.048 -4.313 -2.913 1.00 55.20 H new ATOM 0 HB2 ASP A 2 5.931 -5.720 -1.892 1.00 71.43 H new ATOM 0 HB3 ASP A 2 6.404 -4.501 -3.058 1.00 71.43 H new ATOM 23 N MET A 3 3.762 -5.936 -0.727 1.00 10.23 N ATOM 24 CA MET A 3 3.065 -6.602 0.367 1.00 12.35 C ATOM 25 C MET A 3 3.660 -6.203 1.714 1.00 23.11 C ATOM 26 O MET A 3 2.939 -5.804 2.628 1.00 72.53 O ATOM 27 CB MET A 3 3.134 -8.120 0.196 1.00 61.35 C ATOM 28 CG MET A 3 1.987 -8.692 -0.622 1.00 20.34 C ATOM 29 SD MET A 3 2.144 -8.337 -2.382 1.00 55.33 S ATOM 30 CE MET A 3 1.187 -9.678 -3.085 1.00 61.20 C ATOM 0 H MET A 3 4.185 -6.569 -1.406 1.00 10.23 H new ATOM 0 HA MET A 3 2.021 -6.288 0.343 1.00 12.35 H new ATOM 0 HB2 MET A 3 4.077 -8.381 -0.284 1.00 61.35 H new ATOM 0 HB3 MET A 3 3.137 -8.589 1.180 1.00 61.35 H new ATOM 0 HG2 MET A 3 1.944 -9.771 -0.476 1.00 20.34 H new ATOM 0 HG3 MET A 3 1.045 -8.283 -0.256 1.00 20.34 H new ATOM 0 HE1 MET A 3 1.190 -9.596 -4.172 1.00 61.20 H new ATOM 0 HE2 MET A 3 1.627 -10.631 -2.792 1.00 61.20 H new ATOM 0 HE3 MET A 3 0.162 -9.624 -2.720 1.00 61.20 H new ATOM 40 N GLU A 4 4.980 -6.314 1.829 1.00 41.02 N ATOM 41 CA GLU A 4 5.671 -5.966 3.065 1.00 53.31 C ATOM 42 C GLU A 4 5.285 -4.564 3.527 1.00 0.51 C ATOM 43 O GLU A 4 4.640 -4.394 4.562 1.00 74.33 O ATOM 44 CB GLU A 4 7.186 -6.052 2.870 1.00 10.33 C ATOM 45 CG GLU A 4 7.958 -6.223 4.168 1.00 75.30 C ATOM 46 CD GLU A 4 7.797 -7.609 4.763 1.00 4.20 C ATOM 47 OE1 GLU A 4 7.673 -8.577 3.984 1.00 33.44 O ATOM 48 OE2 GLU A 4 7.797 -7.725 6.006 1.00 13.23 O ATOM 0 H GLU A 4 5.592 -6.642 1.082 1.00 41.02 H new ATOM 0 HA GLU A 4 5.370 -6.679 3.833 1.00 53.31 H new ATOM 0 HB2 GLU A 4 7.412 -6.889 2.210 1.00 10.33 H new ATOM 0 HB3 GLU A 4 7.531 -5.148 2.368 1.00 10.33 H new ATOM 0 HG2 GLU A 4 9.015 -6.030 3.986 1.00 75.30 H new ATOM 0 HG3 GLU A 4 7.618 -5.480 4.889 1.00 75.30 H new ATOM 55 N VAL A 5 5.686 -3.560 2.753 1.00 60.33 N ATOM 56 CA VAL A 5 5.383 -2.173 3.081 1.00 13.52 C ATOM 57 C VAL A 5 4.359 -1.590 2.113 1.00 4.41 C ATOM 58 O VAL A 5 4.558 -1.608 0.898 1.00 31.24 O ATOM 59 CB VAL A 5 6.652 -1.300 3.057 1.00 54.34 C ATOM 60 CG1 VAL A 5 6.348 0.098 3.573 1.00 2.42 C ATOM 61 CG2 VAL A 5 7.760 -1.949 3.871 1.00 22.02 C ATOM 0 H VAL A 5 6.222 -3.682 1.894 1.00 60.33 H new ATOM 0 HA VAL A 5 4.968 -2.170 4.089 1.00 13.52 H new ATOM 0 HB VAL A 5 6.994 -1.214 2.026 1.00 54.34 H new ATOM 0 HG11 VAL A 5 7.256 0.700 3.549 1.00 2.42 H new ATOM 0 HG12 VAL A 5 5.588 0.561 2.943 1.00 2.42 H new ATOM 0 HG13 VAL A 5 5.981 0.036 4.598 1.00 2.42 H new ATOM 0 HG21 VAL A 5 8.649 -1.319 3.843 1.00 22.02 H new ATOM 0 HG22 VAL A 5 7.431 -2.067 4.904 1.00 22.02 H new ATOM 0 HG23 VAL A 5 7.995 -2.927 3.451 1.00 22.02 H new ATOM 71 N SER A 6 3.264 -1.072 2.659 1.00 11.25 N ATOM 72 CA SER A 6 2.207 -0.486 1.844 1.00 53.31 C ATOM 73 C SER A 6 1.651 0.775 2.499 1.00 34.24 C ATOM 74 O SER A 6 2.200 1.271 3.483 1.00 12.14 O ATOM 75 CB SER A 6 1.082 -1.499 1.625 1.00 73.04 C ATOM 76 OG SER A 6 0.190 -1.517 2.726 1.00 54.35 O ATOM 0 H SER A 6 3.086 -1.046 3.663 1.00 11.25 H new ATOM 0 HA SER A 6 2.635 -0.214 0.879 1.00 53.31 H new ATOM 0 HB2 SER A 6 0.536 -1.250 0.715 1.00 73.04 H new ATOM 0 HB3 SER A 6 1.506 -2.493 1.480 1.00 73.04 H new ATOM 0 HG SER A 6 -0.521 -2.171 2.561 1.00 54.35 H new ATOM 82 N CYS A 7 0.557 1.288 1.946 1.00 13.15 N ATOM 83 CA CYS A 7 -0.076 2.491 2.475 1.00 65.21 C ATOM 84 C CYS A 7 -1.459 2.176 3.036 1.00 12.11 C ATOM 85 O CYS A 7 -2.487 2.512 2.447 1.00 63.03 O ATOM 86 CB CYS A 7 -0.186 3.556 1.382 1.00 14.03 C ATOM 87 SG CYS A 7 1.415 4.086 0.695 1.00 24.31 S ATOM 0 H CYS A 7 0.090 0.889 1.131 1.00 13.15 H new ATOM 0 HA CYS A 7 0.546 2.874 3.285 1.00 65.21 H new ATOM 0 HB2 CYS A 7 -0.806 3.168 0.573 1.00 14.03 H new ATOM 0 HB3 CYS A 7 -0.701 4.427 1.789 1.00 14.03 H new ATOM 92 N PRO A 8 -1.488 1.516 4.203 1.00 31.13 N ATOM 93 CA PRO A 8 -2.739 1.142 4.871 1.00 63.15 C ATOM 94 C PRO A 8 -3.484 2.351 5.424 1.00 15.30 C ATOM 95 O PRO A 8 -4.715 2.377 5.445 1.00 11.23 O ATOM 96 CB PRO A 8 -2.274 0.232 6.011 1.00 51.33 C ATOM 97 CG PRO A 8 -0.872 0.655 6.285 1.00 13.25 C ATOM 98 CD PRO A 8 -0.302 1.084 4.962 1.00 51.02 C ATOM 0 HA PRO A 8 -3.440 0.665 4.186 1.00 63.15 H new ATOM 0 HB2 PRO A 8 -2.903 0.350 6.893 1.00 51.33 H new ATOM 0 HB3 PRO A 8 -2.322 -0.818 5.724 1.00 51.33 H new ATOM 0 HG2 PRO A 8 -0.845 1.473 7.005 1.00 13.25 H new ATOM 0 HG3 PRO A 8 -0.294 -0.164 6.712 1.00 13.25 H new ATOM 0 HD2 PRO A 8 0.418 1.894 5.078 1.00 51.02 H new ATOM 0 HD3 PRO A 8 0.218 0.265 4.464 1.00 51.02 H new ATOM 106 N ASP A 9 -2.732 3.351 5.870 1.00 31.15 N ATOM 107 CA ASP A 9 -3.322 4.565 6.423 1.00 74.41 C ATOM 108 C ASP A 9 -4.350 5.155 5.462 1.00 2.13 C ATOM 109 O ASP A 9 -5.322 5.780 5.884 1.00 31.42 O ATOM 110 CB ASP A 9 -2.234 5.596 6.722 1.00 3.32 C ATOM 111 CG ASP A 9 -1.434 5.251 7.963 1.00 60.20 C ATOM 112 OD1 ASP A 9 -1.449 6.052 8.921 1.00 44.21 O ATOM 113 OD2 ASP A 9 -0.794 4.179 7.976 1.00 32.35 O ATOM 0 H ASP A 9 -1.712 3.345 5.860 1.00 31.15 H new ATOM 0 HA ASP A 9 -3.828 4.303 7.352 1.00 74.41 H new ATOM 0 HB2 ASP A 9 -1.561 5.668 5.868 1.00 3.32 H new ATOM 0 HB3 ASP A 9 -2.692 6.577 6.850 1.00 3.32 H new ATOM 118 N GLY A 10 -4.126 4.954 4.167 1.00 32.51 N ATOM 119 CA GLY A 10 -5.040 5.473 3.167 1.00 51.22 C ATOM 120 C GLY A 10 -4.439 6.613 2.368 1.00 22.33 C ATOM 121 O GLY A 10 -5.118 7.593 2.064 1.00 15.32 O ATOM 0 H GLY A 10 -3.328 4.441 3.793 1.00 32.51 H new ATOM 0 HA2 GLY A 10 -5.326 4.669 2.489 1.00 51.22 H new ATOM 0 HA3 GLY A 10 -5.951 5.817 3.656 1.00 51.22 H new ATOM 125 N TYR A 11 -3.161 6.485 2.029 1.00 1.21 N ATOM 126 CA TYR A 11 -2.467 7.515 1.265 1.00 63.44 C ATOM 127 C TYR A 11 -2.056 6.990 -0.108 1.00 55.21 C ATOM 128 O TYR A 11 -2.315 5.835 -0.448 1.00 64.00 O ATOM 129 CB TYR A 11 -1.233 8.001 2.027 1.00 62.42 C ATOM 130 CG TYR A 11 -1.551 8.988 3.127 1.00 23.20 C ATOM 131 CD1 TYR A 11 -2.345 10.101 2.880 1.00 3.20 C ATOM 132 CD2 TYR A 11 -1.057 8.808 4.413 1.00 4.10 C ATOM 133 CE1 TYR A 11 -2.637 11.006 3.882 1.00 53.31 C ATOM 134 CE2 TYR A 11 -1.345 9.707 5.421 1.00 13.13 C ATOM 135 CZ TYR A 11 -2.136 10.805 5.151 1.00 63.42 C ATOM 136 OH TYR A 11 -2.424 11.703 6.152 1.00 14.32 O ATOM 0 H TYR A 11 -2.585 5.679 2.271 1.00 1.21 H new ATOM 0 HA TYR A 11 -3.152 8.351 1.125 1.00 63.44 H new ATOM 0 HB2 TYR A 11 -0.721 7.141 2.459 1.00 62.42 H new ATOM 0 HB3 TYR A 11 -0.541 8.464 1.324 1.00 62.42 H new ATOM 0 HD1 TYR A 11 -2.741 10.261 1.888 1.00 3.20 H new ATOM 0 HD2 TYR A 11 -0.437 7.950 4.628 1.00 4.10 H new ATOM 0 HE1 TYR A 11 -3.255 11.867 3.673 1.00 53.31 H new ATOM 0 HE2 TYR A 11 -0.953 9.552 6.415 1.00 13.13 H new ATOM 0 HH TYR A 11 -1.995 11.414 6.984 1.00 14.32 H new ATOM 146 N THR A 12 -1.414 7.848 -0.895 1.00 13.44 N ATOM 147 CA THR A 12 -0.968 7.474 -2.231 1.00 2.15 C ATOM 148 C THR A 12 0.452 6.919 -2.200 1.00 54.25 C ATOM 149 O THR A 12 1.261 7.301 -1.355 1.00 11.43 O ATOM 150 CB THR A 12 -1.018 8.673 -3.196 1.00 42.21 C ATOM 151 OG1 THR A 12 -2.250 9.384 -3.031 1.00 62.02 O ATOM 152 CG2 THR A 12 -0.882 8.212 -4.639 1.00 62.23 C ATOM 0 H THR A 12 -1.191 8.807 -0.630 1.00 13.44 H new ATOM 0 HA THR A 12 -1.650 6.702 -2.588 1.00 2.15 H new ATOM 0 HB THR A 12 -0.184 9.334 -2.962 1.00 42.21 H new ATOM 0 HG1 THR A 12 -2.273 10.146 -3.647 1.00 62.02 H new ATOM 0 HG21 THR A 12 -0.920 9.076 -5.302 1.00 62.23 H new ATOM 0 HG22 THR A 12 0.070 7.697 -4.768 1.00 62.23 H new ATOM 0 HG23 THR A 12 -1.698 7.532 -4.882 1.00 62.23 H new ATOM 160 N CYS A 13 0.749 6.016 -3.129 1.00 34.02 N ATOM 161 CA CYS A 13 2.071 5.408 -3.209 1.00 62.14 C ATOM 162 C CYS A 13 3.041 6.314 -3.962 1.00 64.22 C ATOM 163 O CYS A 13 2.984 6.421 -5.188 1.00 1.45 O ATOM 164 CB CYS A 13 1.988 4.045 -3.900 1.00 52.44 C ATOM 165 SG CYS A 13 1.662 2.656 -2.768 1.00 54.20 S ATOM 0 H CYS A 13 0.091 5.689 -3.837 1.00 34.02 H new ATOM 0 HA CYS A 13 2.443 5.271 -2.194 1.00 62.14 H new ATOM 0 HB2 CYS A 13 1.200 4.079 -4.653 1.00 52.44 H new ATOM 0 HB3 CYS A 13 2.924 3.859 -4.426 1.00 52.44 H new ATOM 0 HG CYS A 13 1.570 3.101 -1.550 1.00 54.20 H new ATOM 170 N CYS A 14 3.932 6.963 -3.220 1.00 42.44 N ATOM 171 CA CYS A 14 4.915 7.860 -3.816 1.00 3.22 C ATOM 172 C CYS A 14 6.335 7.394 -3.506 1.00 71.44 C ATOM 173 O CYS A 14 6.547 6.562 -2.624 1.00 5.13 O ATOM 174 CB CYS A 14 4.712 9.287 -3.302 1.00 23.12 C ATOM 175 SG CYS A 14 2.986 9.865 -3.374 1.00 62.25 S ATOM 0 H CYS A 14 3.994 6.885 -2.205 1.00 42.44 H new ATOM 0 HA CYS A 14 4.774 7.846 -4.897 1.00 3.22 H new ATOM 0 HB2 CYS A 14 5.060 9.343 -2.271 1.00 23.12 H new ATOM 0 HB3 CYS A 14 5.335 9.964 -3.886 1.00 23.12 H new ATOM 180 N ARG A 15 7.303 7.935 -4.239 1.00 14.11 N ATOM 181 CA ARG A 15 8.702 7.574 -4.044 1.00 14.02 C ATOM 182 C ARG A 15 9.514 8.779 -3.579 1.00 64.03 C ATOM 183 O ARG A 15 9.267 9.909 -4.002 1.00 73.04 O ATOM 184 CB ARG A 15 9.292 7.016 -5.340 1.00 50.21 C ATOM 185 CG ARG A 15 9.280 8.009 -6.491 1.00 63.32 C ATOM 186 CD ARG A 15 10.132 7.523 -7.654 1.00 12.31 C ATOM 187 NE ARG A 15 9.411 6.580 -8.504 1.00 55.23 N ATOM 188 CZ ARG A 15 8.455 6.939 -9.354 1.00 52.41 C ATOM 189 NH1 ARG A 15 8.108 8.214 -9.466 1.00 53.04 N ATOM 190 NH2 ARG A 15 7.845 6.023 -10.094 1.00 75.42 N ATOM 0 H ARG A 15 7.144 8.625 -4.973 1.00 14.11 H new ATOM 0 HA ARG A 15 8.749 6.806 -3.272 1.00 14.02 H new ATOM 0 HB2 ARG A 15 10.318 6.699 -5.155 1.00 50.21 H new ATOM 0 HB3 ARG A 15 8.732 6.128 -5.632 1.00 50.21 H new ATOM 0 HG2 ARG A 15 8.255 8.164 -6.829 1.00 63.32 H new ATOM 0 HG3 ARG A 15 9.651 8.974 -6.145 1.00 63.32 H new ATOM 0 HD2 ARG A 15 10.452 8.377 -8.251 1.00 12.31 H new ATOM 0 HD3 ARG A 15 11.034 7.047 -7.269 1.00 12.31 H new ATOM 0 HE ARG A 15 9.655 5.591 -8.442 1.00 55.23 H new ATOM 0 HH11 ARG A 15 8.575 8.921 -8.899 1.00 53.04 H new ATOM 0 HH12 ARG A 15 7.374 8.487 -10.119 1.00 53.04 H new ATOM 0 HH21 ARG A 15 8.110 5.041 -10.011 1.00 75.42 H new ATOM 0 HH22 ARG A 15 7.111 6.300 -10.746 1.00 75.42 H new ATOM 204 N LEU A 16 10.485 8.531 -2.707 1.00 33.53 N ATOM 205 CA LEU A 16 11.334 9.595 -2.184 1.00 24.23 C ATOM 206 C LEU A 16 12.572 9.782 -3.056 1.00 14.11 C ATOM 207 O LEU A 16 13.101 8.821 -3.612 1.00 61.52 O ATOM 208 CB LEU A 16 11.753 9.281 -0.746 1.00 74.43 C ATOM 209 CG LEU A 16 10.742 9.645 0.342 1.00 51.13 C ATOM 210 CD1 LEU A 16 9.802 8.480 0.609 1.00 22.35 C ATOM 211 CD2 LEU A 16 11.459 10.059 1.619 1.00 72.23 C ATOM 0 H LEU A 16 10.704 7.602 -2.347 1.00 33.53 H new ATOM 0 HA LEU A 16 10.760 10.522 -2.195 1.00 24.23 H new ATOM 0 HB2 LEU A 16 11.965 8.214 -0.675 1.00 74.43 H new ATOM 0 HB3 LEU A 16 12.686 9.805 -0.538 1.00 74.43 H new ATOM 0 HG LEU A 16 10.149 10.490 -0.008 1.00 51.13 H new ATOM 0 HD11 LEU A 16 9.090 8.758 1.386 1.00 22.35 H new ATOM 0 HD12 LEU A 16 9.263 8.231 -0.305 1.00 22.35 H new ATOM 0 HD13 LEU A 16 10.378 7.615 0.938 1.00 22.35 H new ATOM 0 HD21 LEU A 16 10.724 10.315 2.382 1.00 72.23 H new ATOM 0 HD22 LEU A 16 12.078 9.234 1.973 1.00 72.23 H new ATOM 0 HD23 LEU A 16 12.089 10.925 1.418 1.00 72.23 H new ATOM 223 N GLN A 17 13.027 11.026 -3.168 1.00 64.44 N ATOM 224 CA GLN A 17 14.203 11.338 -3.972 1.00 25.13 C ATOM 225 C GLN A 17 15.381 10.452 -3.580 1.00 23.13 C ATOM 226 O GLN A 17 16.095 9.935 -4.439 1.00 43.53 O ATOM 227 CB GLN A 17 14.582 12.811 -3.809 1.00 52.10 C ATOM 228 CG GLN A 17 15.527 13.319 -4.886 1.00 21.13 C ATOM 229 CD GLN A 17 16.253 14.585 -4.475 1.00 54.25 C ATOM 230 OE1 GLN A 17 16.631 14.749 -3.315 1.00 41.43 O ATOM 231 NE2 GLN A 17 16.451 15.489 -5.428 1.00 13.33 N ATOM 0 H GLN A 17 12.600 11.833 -2.713 1.00 64.44 H new ATOM 0 HA GLN A 17 13.959 11.146 -5.017 1.00 25.13 H new ATOM 0 HB2 GLN A 17 13.674 13.414 -3.820 1.00 52.10 H new ATOM 0 HB3 GLN A 17 15.047 12.952 -2.833 1.00 52.10 H new ATOM 0 HG2 GLN A 17 16.258 12.544 -5.118 1.00 21.13 H new ATOM 0 HG3 GLN A 17 14.963 13.508 -5.799 1.00 21.13 H new ATOM 0 HE21 GLN A 17 16.120 15.311 -6.376 1.00 13.33 H new ATOM 0 HE22 GLN A 17 16.934 16.361 -5.211 1.00 13.33 H new ATOM 240 N SER A 18 15.579 10.281 -2.276 1.00 72.35 N ATOM 241 CA SER A 18 16.673 9.460 -1.770 1.00 50.44 C ATOM 242 C SER A 18 16.663 8.080 -2.421 1.00 0.24 C ATOM 243 O SER A 18 17.714 7.499 -2.686 1.00 23.12 O ATOM 244 CB SER A 18 16.573 9.321 -0.250 1.00 41.11 C ATOM 245 OG SER A 18 15.352 8.709 0.127 1.00 53.41 O ATOM 0 H SER A 18 14.996 10.700 -1.551 1.00 72.35 H new ATOM 0 HA SER A 18 17.612 9.954 -2.021 1.00 50.44 H new ATOM 0 HB2 SER A 18 17.410 8.728 0.120 1.00 41.11 H new ATOM 0 HB3 SER A 18 16.649 10.304 0.214 1.00 41.11 H new ATOM 0 HG SER A 18 15.313 8.630 1.103 1.00 53.41 H new ATOM 251 N GLY A 19 15.465 7.561 -2.675 1.00 5.21 N ATOM 252 CA GLY A 19 15.339 6.254 -3.292 1.00 25.44 C ATOM 253 C GLY A 19 14.712 5.233 -2.363 1.00 71.23 C ATOM 254 O GLY A 19 15.181 4.099 -2.269 1.00 10.14 O ATOM 0 H GLY A 19 14.580 8.023 -2.464 1.00 5.21 H new ATOM 0 HA2 GLY A 19 14.735 6.339 -4.195 1.00 25.44 H new ATOM 0 HA3 GLY A 19 16.324 5.904 -3.600 1.00 25.44 H new ATOM 258 N ALA A 20 13.649 5.636 -1.675 1.00 72.21 N ATOM 259 CA ALA A 20 12.956 4.748 -0.750 1.00 21.31 C ATOM 260 C ALA A 20 11.447 4.809 -0.957 1.00 35.51 C ATOM 261 O ALA A 20 10.960 5.507 -1.846 1.00 3.51 O ATOM 262 CB ALA A 20 13.309 5.103 0.687 1.00 55.41 C ATOM 0 H ALA A 20 13.249 6.572 -1.741 1.00 72.21 H new ATOM 0 HA ALA A 20 13.283 3.728 -0.951 1.00 21.31 H new ATOM 0 HB1 ALA A 20 12.784 4.432 1.367 1.00 55.41 H new ATOM 0 HB2 ALA A 20 14.384 5.000 0.834 1.00 55.41 H new ATOM 0 HB3 ALA A 20 13.012 6.132 0.891 1.00 55.41 H new ATOM 268 N TRP A 21 10.711 4.072 -0.132 1.00 1.32 N ATOM 269 CA TRP A 21 9.256 4.042 -0.226 1.00 11.54 C ATOM 270 C TRP A 21 8.632 5.125 0.648 1.00 32.44 C ATOM 271 O TRP A 21 9.198 5.515 1.669 1.00 72.23 O ATOM 272 CB TRP A 21 8.726 2.668 0.186 1.00 12.13 C ATOM 273 CG TRP A 21 8.930 2.364 1.640 1.00 64.24 C ATOM 274 CD1 TRP A 21 9.913 1.587 2.184 1.00 70.02 C ATOM 275 CD2 TRP A 21 8.132 2.829 2.733 1.00 31.12 C ATOM 276 NE1 TRP A 21 9.773 1.541 3.550 1.00 4.20 N ATOM 277 CE2 TRP A 21 8.689 2.296 3.912 1.00 31.40 C ATOM 278 CE3 TRP A 21 7.002 3.646 2.832 1.00 63.53 C ATOM 279 CZ2 TRP A 21 8.152 2.553 5.171 1.00 65.32 C ATOM 280 CZ3 TRP A 21 6.471 3.899 4.082 1.00 51.43 C ATOM 281 CH2 TRP A 21 7.046 3.355 5.238 1.00 42.32 C ATOM 0 H TRP A 21 11.098 3.488 0.609 1.00 1.32 H new ATOM 0 HA TRP A 21 8.979 4.234 -1.263 1.00 11.54 H new ATOM 0 HB2 TRP A 21 7.662 2.613 -0.043 1.00 12.13 H new ATOM 0 HB3 TRP A 21 9.221 1.902 -0.411 1.00 12.13 H new ATOM 0 HD1 TRP A 21 10.686 1.083 1.623 1.00 70.02 H new ATOM 0 HE1 TRP A 21 10.378 1.028 4.191 1.00 4.20 H new ATOM 0 HE3 TRP A 21 6.552 4.072 1.947 1.00 63.53 H new ATOM 0 HZ2 TRP A 21 8.593 2.134 6.063 1.00 65.32 H new ATOM 0 HZ3 TRP A 21 5.597 4.527 4.170 1.00 51.43 H new ATOM 0 HH2 TRP A 21 6.608 3.573 6.201 1.00 42.32 H new ATOM 292 N GLY A 22 7.461 5.606 0.242 1.00 51.13 N ATOM 293 CA GLY A 22 6.780 6.639 1.000 1.00 13.00 C ATOM 294 C GLY A 22 5.323 6.781 0.607 1.00 53.30 C ATOM 295 O GLY A 22 4.946 6.483 -0.527 1.00 13.42 O ATOM 0 H GLY A 22 6.972 5.299 -0.599 1.00 51.13 H new ATOM 0 HA2 GLY A 22 6.845 6.408 2.063 1.00 13.00 H new ATOM 0 HA3 GLY A 22 7.288 7.591 0.849 1.00 13.00 H new ATOM 299 N CYS A 23 4.500 7.236 1.546 1.00 11.20 N ATOM 300 CA CYS A 23 3.075 7.416 1.294 1.00 63.52 C ATOM 301 C CYS A 23 2.689 8.889 1.378 1.00 2.45 C ATOM 302 O CYS A 23 3.071 9.590 2.317 1.00 71.24 O ATOM 303 CB CYS A 23 2.252 6.603 2.295 1.00 4.05 C ATOM 304 SG CYS A 23 2.527 4.805 2.198 1.00 23.24 S ATOM 0 H CYS A 23 4.796 7.487 2.489 1.00 11.20 H new ATOM 0 HA CYS A 23 2.862 7.061 0.286 1.00 63.52 H new ATOM 0 HB2 CYS A 23 2.489 6.942 3.304 1.00 4.05 H new ATOM 0 HB3 CYS A 23 1.194 6.807 2.130 1.00 4.05 H new ATOM 309 N CYS A 24 1.930 9.354 0.392 1.00 35.21 N ATOM 310 CA CYS A 24 1.491 10.744 0.353 1.00 30.44 C ATOM 311 C CYS A 24 0.136 10.906 1.036 1.00 30.43 C ATOM 312 O CYS A 24 -0.909 10.680 0.425 1.00 3.21 O ATOM 313 CB CYS A 24 1.407 11.234 -1.094 1.00 20.35 C ATOM 314 SG CYS A 24 3.022 11.377 -1.925 1.00 34.30 S ATOM 0 H CYS A 24 1.606 8.788 -0.392 1.00 35.21 H new ATOM 0 HA CYS A 24 2.224 11.345 0.891 1.00 30.44 H new ATOM 0 HB2 CYS A 24 0.777 10.549 -1.662 1.00 20.35 H new ATOM 0 HB3 CYS A 24 0.915 12.207 -1.109 1.00 20.35 H new