USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=6 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 -163:sc= -0.0717 (180deg=-0.446) USER MOD Single : A 6 SER OG : rot 180:sc= 0.157 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 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.548 X(o=-0.55,f=-0.35) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 4.347 -2.841 -0.827 1.00 5.02 N ATOM 12 CA ASP A 2 4.543 -4.280 -0.954 1.00 21.51 C ATOM 13 C ASP A 2 3.833 -5.027 0.171 1.00 1.12 C ATOM 14 O ASP A 2 3.261 -4.413 1.072 1.00 71.54 O ATOM 15 CB ASP A 2 6.035 -4.617 -0.944 1.00 1.22 C ATOM 16 CG ASP A 2 6.352 -5.868 -1.739 1.00 40.35 C ATOM 17 OD1 ASP A 2 6.374 -6.963 -1.140 1.00 32.22 O ATOM 18 OD2 ASP A 2 6.578 -5.751 -2.962 1.00 75.50 O ATOM 0 HA ASP A 2 4.113 -4.597 -1.904 1.00 21.51 H new ATOM 0 HB2 ASP A 2 6.597 -3.778 -1.354 1.00 1.22 H new ATOM 0 HB3 ASP A 2 6.367 -4.750 0.085 1.00 1.22 H new ATOM 23 N MET A 3 3.874 -6.354 0.112 1.00 54.02 N ATOM 24 CA MET A 3 3.234 -7.184 1.126 1.00 10.22 C ATOM 25 C MET A 3 3.792 -6.875 2.512 1.00 15.10 C ATOM 26 O MET A 3 3.060 -6.885 3.501 1.00 14.11 O ATOM 27 CB MET A 3 3.432 -8.666 0.803 1.00 43.14 C ATOM 28 CG MET A 3 2.849 -9.078 -0.539 1.00 34.30 C ATOM 29 SD MET A 3 3.079 -10.833 -0.887 1.00 13.43 S ATOM 30 CE MET A 3 4.859 -10.911 -1.070 1.00 13.23 C ATOM 0 H MET A 3 4.343 -6.877 -0.627 1.00 54.02 H new ATOM 0 HA MET A 3 2.168 -6.959 1.124 1.00 10.22 H new ATOM 0 HB2 MET A 3 4.498 -8.892 0.812 1.00 43.14 H new ATOM 0 HB3 MET A 3 2.973 -9.265 1.589 1.00 43.14 H new ATOM 0 HG2 MET A 3 1.784 -8.845 -0.555 1.00 34.30 H new ATOM 0 HG3 MET A 3 3.316 -8.491 -1.329 1.00 34.30 H new ATOM 0 HE1 MET A 3 5.133 -11.837 -1.575 1.00 13.23 H new ATOM 0 HE2 MET A 3 5.202 -10.061 -1.660 1.00 13.23 H new ATOM 0 HE3 MET A 3 5.328 -10.882 -0.086 1.00 13.23 H new ATOM 40 N GLU A 4 5.091 -6.601 2.575 1.00 71.30 N ATOM 41 CA GLU A 4 5.745 -6.291 3.841 1.00 41.13 C ATOM 42 C GLU A 4 5.138 -5.043 4.475 1.00 34.24 C ATOM 43 O GLU A 4 4.695 -5.070 5.624 1.00 42.10 O ATOM 44 CB GLU A 4 7.247 -6.089 3.628 1.00 52.30 C ATOM 45 CG GLU A 4 8.021 -7.388 3.482 1.00 42.21 C ATOM 46 CD GLU A 4 7.894 -8.283 4.699 1.00 2.34 C ATOM 47 OE1 GLU A 4 6.985 -9.139 4.713 1.00 64.31 O ATOM 48 OE2 GLU A 4 8.703 -8.127 5.638 1.00 15.32 O ATOM 0 H GLU A 4 5.711 -6.587 1.765 1.00 71.30 H new ATOM 0 HA GLU A 4 5.591 -7.133 4.516 1.00 41.13 H new ATOM 0 HB2 GLU A 4 7.400 -5.482 2.736 1.00 52.30 H new ATOM 0 HB3 GLU A 4 7.652 -5.527 4.469 1.00 52.30 H new ATOM 0 HG2 GLU A 4 7.662 -7.923 2.603 1.00 42.21 H new ATOM 0 HG3 GLU A 4 9.073 -7.162 3.310 1.00 42.21 H new ATOM 55 N VAL A 5 5.120 -3.950 3.719 1.00 24.21 N ATOM 56 CA VAL A 5 4.567 -2.692 4.206 1.00 24.12 C ATOM 57 C VAL A 5 3.514 -2.147 3.248 1.00 31.42 C ATOM 58 O VAL A 5 3.751 -2.039 2.045 1.00 11.11 O ATOM 59 CB VAL A 5 5.668 -1.632 4.398 1.00 21.01 C ATOM 60 CG1 VAL A 5 6.373 -1.349 3.080 1.00 30.32 C ATOM 61 CG2 VAL A 5 5.082 -0.356 4.983 1.00 1.02 C ATOM 0 H VAL A 5 5.482 -3.910 2.766 1.00 24.21 H new ATOM 0 HA VAL A 5 4.103 -2.902 5.170 1.00 24.12 H new ATOM 0 HB VAL A 5 6.405 -2.022 5.100 1.00 21.01 H new ATOM 0 HG11 VAL A 5 7.147 -0.598 3.236 1.00 30.32 H new ATOM 0 HG12 VAL A 5 6.827 -2.267 2.706 1.00 30.32 H new ATOM 0 HG13 VAL A 5 5.650 -0.980 2.353 1.00 30.32 H new ATOM 0 HG21 VAL A 5 5.874 0.382 5.112 1.00 1.02 H new ATOM 0 HG22 VAL A 5 4.324 0.039 4.307 1.00 1.02 H new ATOM 0 HG23 VAL A 5 4.628 -0.574 5.950 1.00 1.02 H new ATOM 71 N SER A 6 2.349 -1.805 3.790 1.00 24.51 N ATOM 72 CA SER A 6 1.257 -1.275 2.983 1.00 42.51 C ATOM 73 C SER A 6 0.965 0.177 3.351 1.00 4.01 C ATOM 74 O SER A 6 1.672 0.779 4.161 1.00 71.44 O ATOM 75 CB SER A 6 -0.002 -2.123 3.169 1.00 12.15 C ATOM 76 OG SER A 6 -0.980 -1.806 2.194 1.00 63.23 O ATOM 0 H SER A 6 2.138 -1.886 4.785 1.00 24.51 H new ATOM 0 HA SER A 6 1.560 -1.313 1.937 1.00 42.51 H new ATOM 0 HB2 SER A 6 0.255 -3.180 3.101 1.00 12.15 H new ATOM 0 HB3 SER A 6 -0.411 -1.958 4.166 1.00 12.15 H new ATOM 0 HG SER A 6 -1.774 -2.363 2.334 1.00 63.23 H new ATOM 82 N CYS A 7 -0.081 0.734 2.751 1.00 41.23 N ATOM 83 CA CYS A 7 -0.468 2.115 3.013 1.00 31.02 C ATOM 84 C CYS A 7 -1.828 2.177 3.703 1.00 60.22 C ATOM 85 O CYS A 7 -2.839 2.545 3.105 1.00 71.14 O ATOM 86 CB CYS A 7 -0.509 2.912 1.708 1.00 52.10 C ATOM 87 SG CYS A 7 -0.165 4.689 1.911 1.00 1.41 S ATOM 0 H CYS A 7 -0.677 0.250 2.079 1.00 41.23 H new ATOM 0 HA CYS A 7 0.277 2.555 3.676 1.00 31.02 H new ATOM 0 HB2 CYS A 7 0.217 2.489 1.014 1.00 52.10 H new ATOM 0 HB3 CYS A 7 -1.492 2.793 1.253 1.00 52.10 H new ATOM 92 N PRO A 8 -1.855 1.808 4.992 1.00 4.53 N ATOM 93 CA PRO A 8 -3.083 1.814 5.792 1.00 53.11 C ATOM 94 C PRO A 8 -3.579 3.226 6.084 1.00 44.54 C ATOM 95 O PRO A 8 -4.783 3.465 6.180 1.00 24.43 O ATOM 96 CB PRO A 8 -2.666 1.115 7.088 1.00 1.44 C ATOM 97 CG PRO A 8 -1.196 1.341 7.184 1.00 74.41 C ATOM 98 CD PRO A 8 -0.687 1.359 5.769 1.00 33.41 C ATOM 0 HA PRO A 8 -3.908 1.325 5.274 1.00 53.11 H new ATOM 0 HB2 PRO A 8 -3.188 1.533 7.949 1.00 1.44 H new ATOM 0 HB3 PRO A 8 -2.902 0.051 7.058 1.00 1.44 H new ATOM 0 HG2 PRO A 8 -0.978 2.282 7.689 1.00 74.41 H new ATOM 0 HG3 PRO A 8 -0.716 0.551 7.761 1.00 74.41 H new ATOM 0 HD2 PRO A 8 0.157 2.039 5.654 1.00 33.41 H new ATOM 0 HD3 PRO A 8 -0.348 0.373 5.451 1.00 33.41 H new ATOM 106 N ASP A 9 -2.643 4.159 6.222 1.00 12.53 N ATOM 107 CA ASP A 9 -2.985 5.549 6.502 1.00 51.45 C ATOM 108 C ASP A 9 -4.016 6.067 5.503 1.00 63.42 C ATOM 109 O ASP A 9 -4.834 6.926 5.828 1.00 21.33 O ATOM 110 CB ASP A 9 -1.731 6.424 6.458 1.00 31.04 C ATOM 111 CG ASP A 9 -0.924 6.342 7.739 1.00 10.41 C ATOM 112 OD1 ASP A 9 -1.537 6.320 8.827 1.00 74.10 O ATOM 113 OD2 ASP A 9 0.321 6.300 7.654 1.00 51.14 O ATOM 0 H ASP A 9 -1.642 3.978 6.145 1.00 12.53 H new ATOM 0 HA ASP A 9 -3.417 5.596 7.501 1.00 51.45 H new ATOM 0 HB2 ASP A 9 -1.107 6.118 5.618 1.00 31.04 H new ATOM 0 HB3 ASP A 9 -2.020 7.460 6.279 1.00 31.04 H new ATOM 118 N GLY A 10 -3.969 5.538 4.284 1.00 63.42 N ATOM 119 CA GLY A 10 -4.902 5.959 3.256 1.00 74.22 C ATOM 120 C GLY A 10 -4.298 6.970 2.302 1.00 4.13 C ATOM 121 O GLY A 10 -4.960 7.926 1.898 1.00 2.34 O ATOM 0 H GLY A 10 -3.301 4.825 3.990 1.00 63.42 H new ATOM 0 HA2 GLY A 10 -5.235 5.087 2.693 1.00 74.22 H new ATOM 0 HA3 GLY A 10 -5.785 6.391 3.726 1.00 74.22 H new ATOM 125 N TYR A 11 -3.036 6.761 1.943 1.00 71.23 N ATOM 126 CA TYR A 11 -2.340 7.664 1.034 1.00 54.20 C ATOM 127 C TYR A 11 -1.905 6.934 -0.233 1.00 14.00 C ATOM 128 O TYR A 11 -2.090 5.723 -0.361 1.00 42.13 O ATOM 129 CB TYR A 11 -1.122 8.279 1.726 1.00 73.34 C ATOM 130 CG TYR A 11 -1.437 9.539 2.500 1.00 72.41 C ATOM 131 CD1 TYR A 11 -1.996 10.644 1.869 1.00 23.41 C ATOM 132 CD2 TYR A 11 -1.175 9.625 3.862 1.00 74.34 C ATOM 133 CE1 TYR A 11 -2.284 11.797 2.572 1.00 15.22 C ATOM 134 CE2 TYR A 11 -1.462 10.774 4.573 1.00 72.41 C ATOM 135 CZ TYR A 11 -2.016 11.857 3.924 1.00 54.11 C ATOM 136 OH TYR A 11 -2.302 13.004 4.629 1.00 73.14 O ATOM 0 H TYR A 11 -2.474 5.974 2.268 1.00 71.23 H new ATOM 0 HA TYR A 11 -3.030 8.459 0.754 1.00 54.20 H new ATOM 0 HB2 TYR A 11 -0.691 7.544 2.405 1.00 73.34 H new ATOM 0 HB3 TYR A 11 -0.363 8.503 0.976 1.00 73.34 H new ATOM 0 HD1 TYR A 11 -2.209 10.600 0.811 1.00 23.41 H new ATOM 0 HD2 TYR A 11 -0.740 8.779 4.373 1.00 74.34 H new ATOM 0 HE1 TYR A 11 -2.717 12.647 2.066 1.00 15.22 H new ATOM 0 HE2 TYR A 11 -1.254 10.824 5.632 1.00 72.41 H new ATOM 0 HH TYR A 11 -2.054 12.881 5.569 1.00 73.14 H new ATOM 146 N THR A 12 -1.325 7.680 -1.168 1.00 73.34 N ATOM 147 CA THR A 12 -0.864 7.106 -2.426 1.00 23.20 C ATOM 148 C THR A 12 0.596 6.678 -2.332 1.00 44.20 C ATOM 149 O THR A 12 1.336 7.146 -1.466 1.00 24.52 O ATOM 150 CB THR A 12 -1.021 8.103 -3.590 1.00 31.43 C ATOM 151 OG1 THR A 12 -2.191 8.904 -3.393 1.00 52.33 O ATOM 152 CG2 THR A 12 -1.119 7.371 -4.920 1.00 30.33 C ATOM 0 H THR A 12 -1.163 8.683 -1.078 1.00 73.34 H new ATOM 0 HA THR A 12 -1.485 6.231 -2.621 1.00 23.20 H new ATOM 0 HB THR A 12 -0.141 8.745 -3.611 1.00 31.43 H new ATOM 0 HG1 THR A 12 -2.283 9.536 -4.136 1.00 52.33 H new ATOM 0 HG21 THR A 12 -1.229 8.096 -5.727 1.00 30.33 H new ATOM 0 HG22 THR A 12 -0.214 6.785 -5.080 1.00 30.33 H new ATOM 0 HG23 THR A 12 -1.984 6.708 -4.907 1.00 30.33 H new ATOM 160 N CYS A 13 1.006 5.788 -3.229 1.00 62.40 N ATOM 161 CA CYS A 13 2.379 5.297 -3.248 1.00 73.50 C ATOM 162 C CYS A 13 3.306 6.299 -3.930 1.00 33.05 C ATOM 163 O CYS A 13 3.035 6.756 -5.040 1.00 41.05 O ATOM 164 CB CYS A 13 2.450 3.948 -3.968 1.00 2.24 C ATOM 165 SG CYS A 13 3.742 2.833 -3.331 1.00 1.04 S ATOM 0 H CYS A 13 0.407 5.392 -3.953 1.00 62.40 H new ATOM 0 HA CYS A 13 2.707 5.169 -2.216 1.00 73.50 H new ATOM 0 HB2 CYS A 13 1.483 3.452 -3.884 1.00 2.24 H new ATOM 0 HB3 CYS A 13 2.627 4.123 -5.029 1.00 2.24 H new ATOM 0 HG CYS A 13 3.722 1.719 -4.001 1.00 1.04 H new ATOM 170 N CYS A 14 4.400 6.636 -3.256 1.00 45.42 N ATOM 171 CA CYS A 14 5.368 7.584 -3.795 1.00 4.31 C ATOM 172 C CYS A 14 6.779 7.250 -3.319 1.00 44.42 C ATOM 173 O CYS A 14 6.978 6.320 -2.538 1.00 1.34 O ATOM 174 CB CYS A 14 5.002 9.011 -3.379 1.00 64.45 C ATOM 175 SG CYS A 14 3.598 9.716 -4.301 1.00 44.31 S ATOM 0 H CYS A 14 4.639 6.267 -2.336 1.00 45.42 H new ATOM 0 HA CYS A 14 5.343 7.512 -4.882 1.00 4.31 H new ATOM 0 HB2 CYS A 14 4.765 9.019 -2.315 1.00 64.45 H new ATOM 0 HB3 CYS A 14 5.872 9.653 -3.516 1.00 64.45 H new ATOM 180 N ARG A 15 7.755 8.016 -3.796 1.00 43.13 N ATOM 181 CA ARG A 15 9.148 7.801 -3.421 1.00 14.40 C ATOM 182 C ARG A 15 9.774 9.090 -2.895 1.00 72.24 C ATOM 183 O ARG A 15 9.410 10.188 -3.319 1.00 62.45 O ATOM 184 CB ARG A 15 9.947 7.285 -4.619 1.00 20.14 C ATOM 185 CG ARG A 15 10.016 8.269 -5.775 1.00 21.11 C ATOM 186 CD ARG A 15 8.879 8.051 -6.761 1.00 32.14 C ATOM 187 NE ARG A 15 8.474 9.293 -7.412 1.00 54.44 N ATOM 188 CZ ARG A 15 7.617 9.346 -8.426 1.00 14.11 C ATOM 189 NH1 ARG A 15 7.077 8.232 -8.901 1.00 30.03 N ATOM 190 NH2 ARG A 15 7.297 10.515 -8.966 1.00 43.23 N ATOM 0 H ARG A 15 7.607 8.791 -4.443 1.00 43.13 H new ATOM 0 HA ARG A 15 9.174 7.054 -2.627 1.00 14.40 H new ATOM 0 HB2 ARG A 15 10.960 7.048 -4.294 1.00 20.14 H new ATOM 0 HB3 ARG A 15 9.499 6.356 -4.970 1.00 20.14 H new ATOM 0 HG2 ARG A 15 9.975 9.288 -5.390 1.00 21.11 H new ATOM 0 HG3 ARG A 15 10.971 8.161 -6.289 1.00 21.11 H new ATOM 0 HD2 ARG A 15 9.188 7.329 -7.517 1.00 32.14 H new ATOM 0 HD3 ARG A 15 8.025 7.620 -6.239 1.00 32.14 H new ATOM 0 HE ARG A 15 8.871 10.168 -7.070 1.00 54.44 H new ATOM 0 HH11 ARG A 15 7.319 7.331 -8.488 1.00 30.03 H new ATOM 0 HH12 ARG A 15 6.419 8.276 -9.679 1.00 30.03 H new ATOM 0 HH21 ARG A 15 7.709 11.374 -8.603 1.00 43.23 H new ATOM 0 HH22 ARG A 15 6.639 10.554 -9.744 1.00 43.23 H new ATOM 204 N LEU A 16 10.716 8.949 -1.970 1.00 21.43 N ATOM 205 CA LEU A 16 11.393 10.101 -1.385 1.00 62.02 C ATOM 206 C LEU A 16 12.785 10.277 -1.985 1.00 33.13 C ATOM 207 O LEU A 16 13.299 9.382 -2.655 1.00 1.01 O ATOM 208 CB LEU A 16 11.496 9.941 0.133 1.00 51.13 C ATOM 209 CG LEU A 16 10.273 10.381 0.938 1.00 32.32 C ATOM 210 CD1 LEU A 16 10.059 11.881 0.809 1.00 62.24 C ATOM 211 CD2 LEU A 16 9.034 9.622 0.483 1.00 2.54 C ATOM 0 H LEU A 16 11.029 8.048 -1.608 1.00 21.43 H new ATOM 0 HA LEU A 16 10.805 10.990 -1.611 1.00 62.02 H new ATOM 0 HB2 LEU A 16 11.694 8.893 0.355 1.00 51.13 H new ATOM 0 HB3 LEU A 16 12.359 10.509 0.481 1.00 51.13 H new ATOM 0 HG LEU A 16 10.451 10.150 1.988 1.00 32.32 H new ATOM 0 HD11 LEU A 16 9.184 12.175 1.389 1.00 62.24 H new ATOM 0 HD12 LEU A 16 10.937 12.407 1.184 1.00 62.24 H new ATOM 0 HD13 LEU A 16 9.903 12.137 -0.239 1.00 62.24 H new ATOM 0 HD21 LEU A 16 8.173 9.948 1.067 1.00 2.54 H new ATOM 0 HD22 LEU A 16 8.853 9.821 -0.573 1.00 2.54 H new ATOM 0 HD23 LEU A 16 9.188 8.553 0.629 1.00 2.54 H new ATOM 223 N GLN A 17 13.388 11.435 -1.737 1.00 22.22 N ATOM 224 CA GLN A 17 14.721 11.727 -2.251 1.00 70.43 C ATOM 225 C GLN A 17 15.697 10.609 -1.898 1.00 44.43 C ATOM 226 O GLN A 17 16.508 10.195 -2.727 1.00 11.20 O ATOM 227 CB GLN A 17 15.226 13.058 -1.692 1.00 25.50 C ATOM 228 CG GLN A 17 16.171 13.792 -2.630 1.00 23.15 C ATOM 229 CD GLN A 17 15.567 14.029 -3.999 1.00 72.24 C ATOM 230 OE1 GLN A 17 16.211 13.800 -5.023 1.00 64.22 O ATOM 231 NE2 GLN A 17 14.322 14.490 -4.026 1.00 12.03 N ATOM 0 H GLN A 17 12.975 12.186 -1.184 1.00 22.22 H new ATOM 0 HA GLN A 17 14.657 11.799 -3.337 1.00 70.43 H new ATOM 0 HB2 GLN A 17 14.372 13.699 -1.475 1.00 25.50 H new ATOM 0 HB3 GLN A 17 15.736 12.875 -0.746 1.00 25.50 H new ATOM 0 HG2 GLN A 17 16.445 14.750 -2.187 1.00 23.15 H new ATOM 0 HG3 GLN A 17 17.090 13.216 -2.737 1.00 23.15 H new ATOM 0 HE21 GLN A 17 13.824 14.666 -3.153 1.00 12.03 H new ATOM 0 HE22 GLN A 17 13.863 14.668 -4.920 1.00 12.03 H new ATOM 240 N SER A 18 15.614 10.126 -0.663 1.00 4.11 N ATOM 241 CA SER A 18 16.494 9.059 -0.199 1.00 13.53 C ATOM 242 C SER A 18 16.466 7.875 -1.160 1.00 54.21 C ATOM 243 O SER A 18 17.476 7.205 -1.368 1.00 4.44 O ATOM 244 CB SER A 18 16.082 8.603 1.202 1.00 13.43 C ATOM 245 OG SER A 18 16.082 9.689 2.113 1.00 51.32 O ATOM 0 H SER A 18 14.947 10.456 0.034 1.00 4.11 H new ATOM 0 HA SER A 18 17.511 9.450 -0.162 1.00 13.53 H new ATOM 0 HB2 SER A 18 15.089 8.156 1.165 1.00 13.43 H new ATOM 0 HB3 SER A 18 16.767 7.830 1.552 1.00 13.43 H new ATOM 0 HG SER A 18 15.814 9.372 3.000 1.00 51.32 H new ATOM 251 N GLY A 19 15.298 7.623 -1.745 1.00 43.20 N ATOM 252 CA GLY A 19 15.159 6.520 -2.678 1.00 13.05 C ATOM 253 C GLY A 19 14.125 5.507 -2.227 1.00 22.04 C ATOM 254 O GLY A 19 13.481 4.858 -3.051 1.00 3.44 O ATOM 0 H GLY A 19 14.447 8.163 -1.589 1.00 43.20 H new ATOM 0 HA2 GLY A 19 14.879 6.909 -3.657 1.00 13.05 H new ATOM 0 HA3 GLY A 19 16.122 6.024 -2.796 1.00 13.05 H new ATOM 258 N ALA A 20 13.967 5.369 -0.914 1.00 42.42 N ATOM 259 CA ALA A 20 13.005 4.428 -0.355 1.00 54.22 C ATOM 260 C ALA A 20 11.578 4.813 -0.732 1.00 41.03 C ATOM 261 O ALA A 20 11.325 5.932 -1.179 1.00 35.14 O ATOM 262 CB ALA A 20 13.152 4.358 1.158 1.00 41.45 C ATOM 0 H ALA A 20 14.493 5.897 -0.218 1.00 42.42 H new ATOM 0 HA ALA A 20 13.211 3.444 -0.775 1.00 54.22 H new ATOM 0 HB1 ALA A 20 12.427 3.651 1.562 1.00 41.45 H new ATOM 0 HB2 ALA A 20 14.160 4.028 1.411 1.00 41.45 H new ATOM 0 HB3 ALA A 20 12.975 5.344 1.587 1.00 41.45 H new ATOM 268 N TRP A 21 10.651 3.879 -0.551 1.00 2.51 N ATOM 269 CA TRP A 21 9.249 4.122 -0.873 1.00 64.42 C ATOM 270 C TRP A 21 8.504 4.690 0.330 1.00 65.34 C ATOM 271 O TRP A 21 8.844 4.399 1.476 1.00 51.12 O ATOM 272 CB TRP A 21 8.581 2.827 -1.338 1.00 33.21 C ATOM 273 CG TRP A 21 9.178 2.267 -2.593 1.00 42.13 C ATOM 274 CD1 TRP A 21 10.443 1.777 -2.751 1.00 60.31 C ATOM 275 CD2 TRP A 21 8.536 2.142 -3.867 1.00 14.34 C ATOM 276 NE1 TRP A 21 10.625 1.355 -4.046 1.00 24.40 N ATOM 277 CE2 TRP A 21 9.470 1.567 -4.750 1.00 51.22 C ATOM 278 CE3 TRP A 21 7.262 2.458 -4.346 1.00 14.31 C ATOM 279 CZ2 TRP A 21 9.169 1.304 -6.084 1.00 14.22 C ATOM 280 CZ3 TRP A 21 6.964 2.197 -5.670 1.00 22.12 C ATOM 281 CH2 TRP A 21 7.914 1.624 -6.526 1.00 72.12 C ATOM 0 H TRP A 21 10.844 2.947 -0.183 1.00 2.51 H new ATOM 0 HA TRP A 21 9.208 4.854 -1.679 1.00 64.42 H new ATOM 0 HB2 TRP A 21 8.657 2.083 -0.545 1.00 33.21 H new ATOM 0 HB3 TRP A 21 7.519 3.013 -1.501 1.00 33.21 H new ATOM 0 HD1 TRP A 21 11.190 1.728 -1.973 1.00 60.31 H new ATOM 0 HE1 TRP A 21 11.482 0.949 -4.422 1.00 24.40 H new ATOM 0 HE3 TRP A 21 6.523 2.898 -3.693 1.00 14.31 H new ATOM 0 HZ2 TRP A 21 9.900 0.863 -6.746 1.00 14.22 H new ATOM 0 HZ3 TRP A 21 5.983 2.439 -6.051 1.00 22.12 H new ATOM 0 HH2 TRP A 21 7.650 1.431 -7.555 1.00 72.12 H new ATOM 292 N GLY A 22 7.486 5.502 0.061 1.00 65.23 N ATOM 293 CA GLY A 22 6.710 6.097 1.132 1.00 13.41 C ATOM 294 C GLY A 22 5.281 6.391 0.719 1.00 61.34 C ATOM 295 O GLY A 22 4.908 6.191 -0.438 1.00 20.12 O ATOM 0 H GLY A 22 7.185 5.758 -0.880 1.00 65.23 H new ATOM 0 HA2 GLY A 22 6.706 5.425 1.990 1.00 13.41 H new ATOM 0 HA3 GLY A 22 7.189 7.022 1.454 1.00 13.41 H new ATOM 299 N CYS A 23 4.478 6.865 1.665 1.00 23.44 N ATOM 300 CA CYS A 23 3.082 7.184 1.395 1.00 13.12 C ATOM 301 C CYS A 23 2.880 8.693 1.284 1.00 25.31 C ATOM 302 O CYS A 23 2.954 9.415 2.279 1.00 43.03 O ATOM 303 CB CYS A 23 2.185 6.619 2.498 1.00 32.33 C ATOM 304 SG CYS A 23 1.795 4.850 2.306 1.00 25.52 S ATOM 0 H CYS A 23 4.771 7.037 2.627 1.00 23.44 H new ATOM 0 HA CYS A 23 2.809 6.727 0.444 1.00 13.12 H new ATOM 0 HB2 CYS A 23 2.673 6.770 3.461 1.00 32.33 H new ATOM 0 HB3 CYS A 23 1.254 7.185 2.520 1.00 32.33 H new ATOM 309 N CYS A 24 2.626 9.162 0.067 1.00 35.13 N ATOM 310 CA CYS A 24 2.414 10.584 -0.176 1.00 35.43 C ATOM 311 C CYS A 24 0.929 10.930 -0.117 1.00 35.02 C ATOM 312 O CYS A 24 0.087 10.185 -0.620 1.00 43.21 O ATOM 313 CB CYS A 24 2.988 10.981 -1.537 1.00 75.21 C ATOM 314 SG CYS A 24 2.182 10.162 -2.951 1.00 63.21 S ATOM 0 H CYS A 24 2.562 8.578 -0.767 1.00 35.13 H new ATOM 0 HA CYS A 24 2.930 11.142 0.605 1.00 35.43 H new ATOM 0 HB2 CYS A 24 2.898 12.061 -1.656 1.00 75.21 H new ATOM 0 HB3 CYS A 24 4.052 10.746 -1.553 1.00 75.21 H new