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 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.0414 K(o=-0.041,f=-0.73) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 4.348 -1.351 -0.836 1.00 64.34 N ATOM 12 CA ASP A 2 5.065 -2.596 -1.087 1.00 61.32 C ATOM 13 C ASP A 2 4.468 -3.740 -0.273 1.00 63.33 C ATOM 14 O ASP A 2 3.558 -3.535 0.529 1.00 3.04 O ATOM 15 CB ASP A 2 6.548 -2.433 -0.750 1.00 31.14 C ATOM 16 CG ASP A 2 7.433 -3.352 -1.569 1.00 33.03 C ATOM 17 OD1 ASP A 2 8.135 -4.191 -0.967 1.00 65.20 O ATOM 18 OD2 ASP A 2 7.422 -3.233 -2.812 1.00 12.34 O ATOM 0 HA ASP A 2 4.966 -2.837 -2.146 1.00 61.32 H new ATOM 0 HB2 ASP A 2 6.845 -1.399 -0.923 1.00 31.14 H new ATOM 0 HB3 ASP A 2 6.701 -2.636 0.310 1.00 31.14 H new ATOM 23 N MET A 3 4.987 -4.945 -0.487 1.00 74.22 N ATOM 24 CA MET A 3 4.505 -6.122 0.227 1.00 14.20 C ATOM 25 C MET A 3 4.797 -6.009 1.720 1.00 61.21 C ATOM 26 O MET A 3 3.998 -6.438 2.551 1.00 12.14 O ATOM 27 CB MET A 3 5.152 -7.388 -0.337 1.00 52.03 C ATOM 28 CG MET A 3 6.668 -7.398 -0.224 1.00 54.00 C ATOM 29 SD MET A 3 7.441 -8.573 -1.352 1.00 53.34 S ATOM 30 CE MET A 3 8.571 -9.412 -0.245 1.00 44.33 C ATOM 0 H MET A 3 5.741 -5.132 -1.148 1.00 74.22 H new ATOM 0 HA MET A 3 3.425 -6.183 0.089 1.00 14.20 H new ATOM 0 HB2 MET A 3 4.751 -8.255 0.187 1.00 52.03 H new ATOM 0 HB3 MET A 3 4.873 -7.492 -1.386 1.00 52.03 H new ATOM 0 HG2 MET A 3 7.050 -6.398 -0.429 1.00 54.00 H new ATOM 0 HG3 MET A 3 6.951 -7.643 0.800 1.00 54.00 H new ATOM 0 HE1 MET A 3 9.124 -10.172 -0.797 1.00 44.33 H new ATOM 0 HE2 MET A 3 9.269 -8.690 0.178 1.00 44.33 H new ATOM 0 HE3 MET A 3 8.008 -9.886 0.559 1.00 44.33 H new ATOM 40 N GLU A 4 5.947 -5.431 2.051 1.00 1.52 N ATOM 41 CA GLU A 4 6.344 -5.264 3.444 1.00 11.34 C ATOM 42 C GLU A 4 5.748 -3.987 4.031 1.00 72.22 C ATOM 43 O GLU A 4 5.206 -3.992 5.136 1.00 32.41 O ATOM 44 CB GLU A 4 7.869 -5.228 3.563 1.00 61.53 C ATOM 45 CG GLU A 4 8.385 -5.686 4.917 1.00 42.33 C ATOM 46 CD GLU A 4 8.040 -7.132 5.214 1.00 23.04 C ATOM 47 OE1 GLU A 4 7.779 -7.448 6.394 1.00 22.21 O ATOM 48 OE2 GLU A 4 8.032 -7.947 4.269 1.00 72.33 O ATOM 0 H GLU A 4 6.620 -5.071 1.374 1.00 1.52 H new ATOM 0 HA GLU A 4 5.962 -6.116 4.007 1.00 11.34 H new ATOM 0 HB2 GLU A 4 8.301 -5.860 2.787 1.00 61.53 H new ATOM 0 HB3 GLU A 4 8.216 -4.212 3.376 1.00 61.53 H new ATOM 0 HG2 GLU A 4 9.467 -5.560 4.951 1.00 42.33 H new ATOM 0 HG3 GLU A 4 7.966 -5.049 5.696 1.00 42.33 H new ATOM 55 N VAL A 5 5.853 -2.894 3.282 1.00 14.20 N ATOM 56 CA VAL A 5 5.324 -1.610 3.726 1.00 0.40 C ATOM 57 C VAL A 5 3.961 -1.331 3.102 1.00 43.20 C ATOM 58 O VAL A 5 3.863 -1.015 1.916 1.00 30.23 O ATOM 59 CB VAL A 5 6.283 -0.456 3.375 1.00 32.40 C ATOM 60 CG1 VAL A 5 5.755 0.862 3.921 1.00 63.21 C ATOM 61 CG2 VAL A 5 7.678 -0.743 3.908 1.00 24.41 C ATOM 0 H VAL A 5 6.299 -2.872 2.365 1.00 14.20 H new ATOM 0 HA VAL A 5 5.219 -1.669 4.809 1.00 0.40 H new ATOM 0 HB VAL A 5 6.343 -0.374 2.290 1.00 32.40 H new ATOM 0 HG11 VAL A 5 6.445 1.665 3.663 1.00 63.21 H new ATOM 0 HG12 VAL A 5 4.777 1.070 3.486 1.00 63.21 H new ATOM 0 HG13 VAL A 5 5.663 0.796 5.005 1.00 63.21 H new ATOM 0 HG21 VAL A 5 8.342 0.082 3.651 1.00 24.41 H new ATOM 0 HG22 VAL A 5 7.638 -0.853 4.992 1.00 24.41 H new ATOM 0 HG23 VAL A 5 8.055 -1.664 3.464 1.00 24.41 H new ATOM 71 N SER A 6 2.912 -1.449 3.909 1.00 73.12 N ATOM 72 CA SER A 6 1.553 -1.213 3.435 1.00 11.01 C ATOM 73 C SER A 6 1.118 0.220 3.726 1.00 54.12 C ATOM 74 O SER A 6 1.801 0.957 4.438 1.00 34.42 O ATOM 75 CB SER A 6 0.583 -2.196 4.093 1.00 72.11 C ATOM 76 OG SER A 6 0.836 -3.524 3.668 1.00 23.12 O ATOM 0 H SER A 6 2.977 -1.706 4.894 1.00 73.12 H new ATOM 0 HA SER A 6 1.539 -1.367 2.356 1.00 11.01 H new ATOM 0 HB2 SER A 6 0.677 -2.134 5.177 1.00 72.11 H new ATOM 0 HB3 SER A 6 -0.442 -1.921 3.846 1.00 72.11 H new ATOM 0 HG SER A 6 0.204 -4.133 4.104 1.00 23.12 H new ATOM 82 N CYS A 7 -0.024 0.609 3.169 1.00 15.21 N ATOM 83 CA CYS A 7 -0.553 1.953 3.367 1.00 50.55 C ATOM 84 C CYS A 7 -1.938 1.905 4.006 1.00 4.02 C ATOM 85 O CYS A 7 -2.955 2.161 3.362 1.00 35.25 O ATOM 86 CB CYS A 7 -0.622 2.698 2.032 1.00 45.32 C ATOM 87 SG CYS A 7 -0.469 4.507 2.181 1.00 1.43 S ATOM 0 H CYS A 7 -0.601 0.012 2.577 1.00 15.21 H new ATOM 0 HA CYS A 7 0.120 2.485 4.039 1.00 50.55 H new ATOM 0 HB2 CYS A 7 0.171 2.329 1.381 1.00 45.32 H new ATOM 0 HB3 CYS A 7 -1.569 2.463 1.546 1.00 45.32 H new ATOM 92 N PRO A 8 -1.978 1.569 5.304 1.00 12.31 N ATOM 93 CA PRO A 8 -3.231 1.480 6.060 1.00 51.11 C ATOM 94 C PRO A 8 -3.866 2.847 6.293 1.00 72.33 C ATOM 95 O PRO A 8 -5.090 2.974 6.332 1.00 11.34 O ATOM 96 CB PRO A 8 -2.799 0.857 7.390 1.00 55.40 C ATOM 97 CG PRO A 8 -1.362 1.222 7.530 1.00 1.11 C ATOM 98 CD PRO A 8 -0.804 1.251 6.134 1.00 51.30 C ATOM 0 HA PRO A 8 -3.988 0.902 5.529 1.00 51.11 H new ATOM 0 HB2 PRO A 8 -3.389 1.246 8.220 1.00 55.40 H new ATOM 0 HB3 PRO A 8 -2.934 -0.225 7.383 1.00 55.40 H new ATOM 0 HG2 PRO A 8 -1.251 2.192 8.015 1.00 1.11 H new ATOM 0 HG3 PRO A 8 -0.833 0.495 8.147 1.00 1.11 H new ATOM 0 HD2 PRO A 8 -0.022 2.003 6.029 1.00 51.30 H new ATOM 0 HD3 PRO A 8 -0.364 0.293 5.857 1.00 51.30 H new ATOM 106 N ASP A 9 -3.027 3.865 6.446 1.00 53.34 N ATOM 107 CA ASP A 9 -3.507 5.223 6.673 1.00 12.50 C ATOM 108 C ASP A 9 -4.531 5.622 5.615 1.00 42.54 C ATOM 109 O ASP A 9 -5.438 6.410 5.880 1.00 72.24 O ATOM 110 CB ASP A 9 -2.337 6.209 6.666 1.00 72.52 C ATOM 111 CG ASP A 9 -2.672 7.511 7.366 1.00 33.42 C ATOM 112 OD1 ASP A 9 -3.839 7.679 7.779 1.00 1.43 O ATOM 113 OD2 ASP A 9 -1.768 8.361 7.502 1.00 62.41 O ATOM 0 H ASP A 9 -2.011 3.776 6.417 1.00 53.34 H new ATOM 0 HA ASP A 9 -3.990 5.252 7.650 1.00 12.50 H new ATOM 0 HB2 ASP A 9 -1.476 5.750 7.152 1.00 72.52 H new ATOM 0 HB3 ASP A 9 -2.048 6.418 5.636 1.00 72.52 H new ATOM 118 N GLY A 10 -4.377 5.074 4.413 1.00 31.22 N ATOM 119 CA GLY A 10 -5.294 5.385 3.333 1.00 53.55 C ATOM 120 C GLY A 10 -4.775 6.488 2.431 1.00 21.02 C ATOM 121 O GLY A 10 -5.541 7.334 1.969 1.00 2.12 O ATOM 0 H GLY A 10 -3.633 4.420 4.169 1.00 31.22 H new ATOM 0 HA2 GLY A 10 -5.470 4.487 2.740 1.00 53.55 H new ATOM 0 HA3 GLY A 10 -6.255 5.684 3.751 1.00 53.55 H new ATOM 125 N TYR A 11 -3.470 6.480 2.181 1.00 14.24 N ATOM 126 CA TYR A 11 -2.849 7.490 1.333 1.00 63.23 C ATOM 127 C TYR A 11 -2.486 6.908 -0.030 1.00 72.32 C ATOM 128 O TYR A 11 -2.672 5.716 -0.280 1.00 0.11 O ATOM 129 CB TYR A 11 -1.597 8.054 2.008 1.00 74.30 C ATOM 130 CG TYR A 11 -1.897 9.074 3.083 1.00 51.12 C ATOM 131 CD1 TYR A 11 -2.698 8.751 4.171 1.00 32.40 C ATOM 132 CD2 TYR A 11 -1.380 10.362 3.010 1.00 72.43 C ATOM 133 CE1 TYR A 11 -2.975 9.680 5.155 1.00 34.42 C ATOM 134 CE2 TYR A 11 -1.651 11.297 3.990 1.00 61.41 C ATOM 135 CZ TYR A 11 -2.449 10.951 5.060 1.00 11.04 C ATOM 136 OH TYR A 11 -2.722 11.880 6.038 1.00 12.01 O ATOM 0 H TYR A 11 -2.822 5.786 2.553 1.00 14.24 H new ATOM 0 HA TYR A 11 -3.568 8.296 1.185 1.00 63.23 H new ATOM 0 HB2 TYR A 11 -1.029 7.233 2.446 1.00 74.30 H new ATOM 0 HB3 TYR A 11 -0.961 8.513 1.251 1.00 74.30 H new ATOM 0 HD1 TYR A 11 -3.111 7.756 4.249 1.00 32.40 H new ATOM 0 HD2 TYR A 11 -0.756 10.637 2.173 1.00 72.43 H new ATOM 0 HE1 TYR A 11 -3.600 9.412 5.994 1.00 34.42 H new ATOM 0 HE2 TYR A 11 -1.240 12.293 3.919 1.00 61.41 H new ATOM 0 HH TYR A 11 -2.275 12.724 5.821 1.00 12.01 H new ATOM 146 N THR A 12 -1.966 7.758 -0.910 1.00 74.13 N ATOM 147 CA THR A 12 -1.578 7.330 -2.248 1.00 44.32 C ATOM 148 C THR A 12 -0.117 6.895 -2.284 1.00 32.25 C ATOM 149 O THR A 12 0.658 7.211 -1.380 1.00 73.12 O ATOM 150 CB THR A 12 -1.792 8.453 -3.281 1.00 61.31 C ATOM 151 OG1 THR A 12 -2.952 9.219 -2.938 1.00 43.31 O ATOM 152 CG2 THR A 12 -1.954 7.877 -4.680 1.00 3.20 C ATOM 0 H THR A 12 -1.804 8.747 -0.720 1.00 74.13 H new ATOM 0 HA THR A 12 -2.214 6.483 -2.505 1.00 44.32 H new ATOM 0 HB THR A 12 -0.914 9.099 -3.270 1.00 61.31 H new ATOM 0 HG1 THR A 12 -3.080 9.932 -3.598 1.00 43.31 H new ATOM 0 HG21 THR A 12 -2.104 8.688 -5.392 1.00 3.20 H new ATOM 0 HG22 THR A 12 -1.058 7.318 -4.950 1.00 3.20 H new ATOM 0 HG23 THR A 12 -2.817 7.211 -4.702 1.00 3.20 H new ATOM 160 N CYS A 13 0.253 6.168 -3.332 1.00 64.14 N ATOM 161 CA CYS A 13 1.622 5.689 -3.486 1.00 74.32 C ATOM 162 C CYS A 13 2.527 6.793 -4.024 1.00 64.44 C ATOM 163 O CYS A 13 2.226 7.417 -5.042 1.00 64.02 O ATOM 164 CB CYS A 13 1.659 4.481 -4.424 1.00 74.25 C ATOM 165 SG CYS A 13 0.492 3.155 -3.977 1.00 12.43 S ATOM 0 H CYS A 13 -0.376 5.897 -4.088 1.00 64.14 H new ATOM 0 HA CYS A 13 1.989 5.389 -2.504 1.00 74.32 H new ATOM 0 HB2 CYS A 13 1.441 4.815 -5.438 1.00 74.25 H new ATOM 0 HB3 CYS A 13 2.670 4.073 -4.433 1.00 74.25 H new ATOM 0 HG CYS A 13 0.596 2.179 -4.830 1.00 12.43 H new ATOM 170 N CYS A 14 3.638 7.028 -3.334 1.00 63.33 N ATOM 171 CA CYS A 14 4.589 8.056 -3.741 1.00 72.51 C ATOM 172 C CYS A 14 6.024 7.565 -3.576 1.00 63.24 C ATOM 173 O CYS A 14 6.328 6.796 -2.664 1.00 15.33 O ATOM 174 CB CYS A 14 4.376 9.330 -2.921 1.00 24.50 C ATOM 175 SG CYS A 14 2.636 9.853 -2.798 1.00 31.14 S ATOM 0 H CYS A 14 3.902 6.520 -2.490 1.00 63.33 H new ATOM 0 HA CYS A 14 4.419 8.277 -4.795 1.00 72.51 H new ATOM 0 HB2 CYS A 14 4.769 9.173 -1.916 1.00 24.50 H new ATOM 0 HB3 CYS A 14 4.956 10.138 -3.367 1.00 24.50 H new ATOM 180 N ARG A 15 6.903 8.015 -4.466 1.00 22.41 N ATOM 181 CA ARG A 15 8.306 7.621 -4.420 1.00 63.01 C ATOM 182 C ARG A 15 9.139 8.661 -3.676 1.00 53.22 C ATOM 183 O ARG A 15 9.036 9.860 -3.942 1.00 24.41 O ATOM 184 CB ARG A 15 8.852 7.434 -5.837 1.00 20.31 C ATOM 185 CG ARG A 15 10.299 6.972 -5.876 1.00 25.52 C ATOM 186 CD ARG A 15 11.260 8.150 -5.912 1.00 52.13 C ATOM 187 NE ARG A 15 12.520 7.809 -6.567 1.00 51.31 N ATOM 188 CZ ARG A 15 13.421 8.711 -6.942 1.00 32.24 C ATOM 189 NH1 ARG A 15 13.202 10.001 -6.727 1.00 31.44 N ATOM 190 NH2 ARG A 15 14.544 8.322 -7.532 1.00 51.50 N ATOM 0 H ARG A 15 6.668 8.652 -5.227 1.00 22.41 H new ATOM 0 HA ARG A 15 8.374 6.675 -3.884 1.00 63.01 H new ATOM 0 HB2 ARG A 15 8.233 6.707 -6.363 1.00 20.31 H new ATOM 0 HB3 ARG A 15 8.766 8.376 -6.378 1.00 20.31 H new ATOM 0 HG2 ARG A 15 10.509 6.356 -5.001 1.00 25.52 H new ATOM 0 HG3 ARG A 15 10.458 6.345 -6.753 1.00 25.52 H new ATOM 0 HD2 ARG A 15 10.793 8.983 -6.437 1.00 52.13 H new ATOM 0 HD3 ARG A 15 11.460 8.486 -4.895 1.00 52.13 H new ATOM 0 HE ARG A 15 12.719 6.825 -6.746 1.00 51.31 H new ATOM 0 HH11 ARG A 15 12.340 10.303 -6.273 1.00 31.44 H new ATOM 0 HH12 ARG A 15 13.895 10.691 -7.016 1.00 31.44 H new ATOM 0 HH21 ARG A 15 14.716 7.330 -7.698 1.00 51.50 H new ATOM 0 HH22 ARG A 15 15.235 9.015 -7.820 1.00 51.50 H new ATOM 204 N LEU A 16 9.962 8.195 -2.743 1.00 51.44 N ATOM 205 CA LEU A 16 10.812 9.085 -1.960 1.00 43.01 C ATOM 206 C LEU A 16 12.221 9.143 -2.541 1.00 64.31 C ATOM 207 O LEU A 16 12.748 8.137 -3.015 1.00 64.25 O ATOM 208 CB LEU A 16 10.867 8.619 -0.504 1.00 64.12 C ATOM 209 CG LEU A 16 9.529 8.564 0.234 1.00 24.10 C ATOM 210 CD1 LEU A 16 9.641 7.696 1.478 1.00 4.30 C ATOM 211 CD2 LEU A 16 9.064 9.966 0.599 1.00 31.24 C ATOM 0 H LEU A 16 10.059 7.207 -2.510 1.00 51.44 H new ATOM 0 HA LEU A 16 10.382 10.086 -1.999 1.00 43.01 H new ATOM 0 HB2 LEU A 16 11.315 7.625 -0.478 1.00 64.12 H new ATOM 0 HB3 LEU A 16 11.535 9.284 0.044 1.00 64.12 H new ATOM 0 HG LEU A 16 8.788 8.118 -0.429 1.00 24.10 H new ATOM 0 HD11 LEU A 16 8.679 7.669 1.990 1.00 4.30 H new ATOM 0 HD12 LEU A 16 9.928 6.684 1.191 1.00 4.30 H new ATOM 0 HD13 LEU A 16 10.396 8.112 2.145 1.00 4.30 H new ATOM 0 HD21 LEU A 16 8.110 9.908 1.124 1.00 31.24 H new ATOM 0 HD22 LEU A 16 9.805 10.439 1.244 1.00 31.24 H new ATOM 0 HD23 LEU A 16 8.943 10.557 -0.309 1.00 31.24 H new ATOM 223 N GLN A 17 12.826 10.326 -2.498 1.00 73.32 N ATOM 224 CA GLN A 17 14.175 10.513 -3.019 1.00 54.32 C ATOM 225 C GLN A 17 15.137 9.494 -2.418 1.00 51.04 C ATOM 226 O GLN A 17 16.034 8.997 -3.099 1.00 5.14 O ATOM 227 CB GLN A 17 14.665 11.932 -2.724 1.00 24.41 C ATOM 228 CG GLN A 17 15.848 12.356 -3.579 1.00 44.40 C ATOM 229 CD GLN A 17 16.034 13.861 -3.613 1.00 31.44 C ATOM 230 OE1 GLN A 17 15.065 14.615 -3.697 1.00 13.54 O ATOM 231 NE2 GLN A 17 17.284 14.305 -3.547 1.00 34.21 N ATOM 0 H GLN A 17 12.404 11.169 -2.108 1.00 73.32 H new ATOM 0 HA GLN A 17 14.145 10.363 -4.098 1.00 54.32 H new ATOM 0 HB2 GLN A 17 13.844 12.631 -2.882 1.00 24.41 H new ATOM 0 HB3 GLN A 17 14.944 12.000 -1.673 1.00 24.41 H new ATOM 0 HG2 GLN A 17 16.755 11.890 -3.194 1.00 44.40 H new ATOM 0 HG3 GLN A 17 15.707 11.988 -4.595 1.00 44.40 H new ATOM 0 HE21 GLN A 17 18.057 13.643 -3.478 1.00 34.21 H new ATOM 0 HE22 GLN A 17 17.471 15.308 -3.565 1.00 34.21 H new ATOM 240 N SER A 18 14.944 9.187 -1.140 1.00 13.34 N ATOM 241 CA SER A 18 15.797 8.230 -0.446 1.00 4.23 C ATOM 242 C SER A 18 15.886 6.919 -1.221 1.00 44.55 C ATOM 243 O SER A 18 16.932 6.272 -1.250 1.00 60.05 O ATOM 244 CB SER A 18 15.263 7.967 0.964 1.00 64.44 C ATOM 245 OG SER A 18 15.924 6.865 1.562 1.00 63.24 O ATOM 0 H SER A 18 14.204 9.587 -0.564 1.00 13.34 H new ATOM 0 HA SER A 18 16.797 8.658 -0.374 1.00 4.23 H new ATOM 0 HB2 SER A 18 15.401 8.856 1.580 1.00 64.44 H new ATOM 0 HB3 SER A 18 14.191 7.772 0.920 1.00 64.44 H new ATOM 0 HG SER A 18 15.566 6.718 2.462 1.00 63.24 H new ATOM 251 N GLY A 19 14.780 6.535 -1.850 1.00 34.41 N ATOM 252 CA GLY A 19 14.752 5.303 -2.618 1.00 5.34 C ATOM 253 C GLY A 19 13.857 4.251 -1.994 1.00 62.11 C ATOM 254 O GLY A 19 14.237 3.085 -1.891 1.00 5.24 O ATOM 0 H GLY A 19 13.902 7.055 -1.842 1.00 34.41 H new ATOM 0 HA2 GLY A 19 14.406 5.517 -3.629 1.00 5.34 H new ATOM 0 HA3 GLY A 19 15.765 4.909 -2.704 1.00 5.34 H new ATOM 258 N ALA A 20 12.665 4.663 -1.576 1.00 71.10 N ATOM 259 CA ALA A 20 11.713 3.747 -0.960 1.00 1.03 C ATOM 260 C ALA A 20 10.287 4.061 -1.397 1.00 55.33 C ATOM 261 O ALA A 20 10.022 5.117 -1.973 1.00 64.21 O ATOM 262 CB ALA A 20 11.828 3.808 0.556 1.00 13.13 C ATOM 0 H ALA A 20 12.335 5.625 -1.653 1.00 71.10 H new ATOM 0 HA ALA A 20 11.952 2.737 -1.292 1.00 1.03 H new ATOM 0 HB1 ALA A 20 11.111 3.119 1.003 1.00 13.13 H new ATOM 0 HB2 ALA A 20 12.838 3.527 0.856 1.00 13.13 H new ATOM 0 HB3 ALA A 20 11.618 4.822 0.896 1.00 13.13 H new ATOM 268 N TRP A 21 9.372 3.139 -1.121 1.00 54.24 N ATOM 269 CA TRP A 21 7.971 3.319 -1.488 1.00 22.52 C ATOM 270 C TRP A 21 7.176 3.905 -0.327 1.00 35.21 C ATOM 271 O TRP A 21 6.709 3.177 0.549 1.00 42.04 O ATOM 272 CB TRP A 21 7.361 1.984 -1.918 1.00 75.05 C ATOM 273 CG TRP A 21 7.909 1.471 -3.216 1.00 14.03 C ATOM 274 CD1 TRP A 21 8.569 0.293 -3.418 1.00 31.22 C ATOM 275 CD2 TRP A 21 7.845 2.121 -4.490 1.00 0.23 C ATOM 276 NE1 TRP A 21 8.920 0.171 -4.741 1.00 13.32 N ATOM 277 CE2 TRP A 21 8.486 1.279 -5.419 1.00 43.45 C ATOM 278 CE3 TRP A 21 7.307 3.331 -4.936 1.00 41.21 C ATOM 279 CZ2 TRP A 21 8.604 1.612 -6.766 1.00 71.45 C ATOM 280 CZ3 TRP A 21 7.425 3.660 -6.273 1.00 71.42 C ATOM 281 CH2 TRP A 21 8.068 2.802 -7.176 1.00 2.42 C ATOM 0 H TRP A 21 9.574 2.260 -0.645 1.00 54.24 H new ATOM 0 HA TRP A 21 7.926 4.017 -2.324 1.00 22.52 H new ATOM 0 HB2 TRP A 21 7.539 1.243 -1.138 1.00 75.05 H new ATOM 0 HB3 TRP A 21 6.281 2.098 -2.008 1.00 75.05 H new ATOM 0 HD1 TRP A 21 8.784 -0.436 -2.651 1.00 31.22 H new ATOM 0 HE1 TRP A 21 9.422 -0.616 -5.151 1.00 13.32 H new ATOM 0 HE3 TRP A 21 6.808 3.997 -4.248 1.00 41.21 H new ATOM 0 HZ2 TRP A 21 9.101 0.954 -7.463 1.00 71.45 H new ATOM 0 HZ3 TRP A 21 7.015 4.594 -6.628 1.00 71.42 H new ATOM 0 HH2 TRP A 21 8.142 3.086 -8.215 1.00 2.42 H new ATOM 292 N GLY A 22 7.024 5.226 -0.326 1.00 73.20 N ATOM 293 CA GLY A 22 6.283 5.887 0.733 1.00 64.32 C ATOM 294 C GLY A 22 4.898 6.316 0.291 1.00 4.11 C ATOM 295 O GLY A 22 4.541 6.178 -0.879 1.00 43.44 O ATOM 0 H GLY A 22 7.401 5.850 -1.039 1.00 73.20 H new ATOM 0 HA2 GLY A 22 6.197 5.214 1.586 1.00 64.32 H new ATOM 0 HA3 GLY A 22 6.840 6.761 1.071 1.00 64.32 H new ATOM 299 N CYS A 23 4.115 6.837 1.229 1.00 33.44 N ATOM 300 CA CYS A 23 2.760 7.286 0.932 1.00 31.33 C ATOM 301 C CYS A 23 2.606 8.777 1.217 1.00 5.03 C ATOM 302 O CYS A 23 3.122 9.287 2.213 1.00 63.44 O ATOM 303 CB CYS A 23 1.745 6.491 1.756 1.00 74.22 C ATOM 304 SG CYS A 23 1.176 4.957 0.955 1.00 72.31 S ATOM 0 H CYS A 23 4.396 6.959 2.202 1.00 33.44 H new ATOM 0 HA CYS A 23 2.572 7.115 -0.128 1.00 31.33 H new ATOM 0 HB2 CYS A 23 2.190 6.242 2.719 1.00 74.22 H new ATOM 0 HB3 CYS A 23 0.881 7.125 1.959 1.00 74.22 H new ATOM 309 N CYS A 24 1.894 9.472 0.337 1.00 35.40 N ATOM 310 CA CYS A 24 1.671 10.904 0.492 1.00 2.02 C ATOM 311 C CYS A 24 0.283 11.296 -0.005 1.00 34.05 C ATOM 312 O CYS A 24 -0.585 10.442 -0.188 1.00 13.33 O ATOM 313 CB CYS A 24 2.739 11.692 -0.269 1.00 54.43 C ATOM 314 SG CYS A 24 2.523 11.681 -2.078 1.00 74.41 S ATOM 0 H CYS A 24 1.461 9.066 -0.492 1.00 35.40 H new ATOM 0 HA CYS A 24 1.738 11.144 1.553 1.00 2.02 H new ATOM 0 HB2 CYS A 24 2.732 12.724 0.081 1.00 54.43 H new ATOM 0 HB3 CYS A 24 3.719 11.281 -0.028 1.00 54.43 H new