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= -0.0468 X(o=-0.047,f=0) USER MOD Single : A 18 SER OG : rot 180:sc=-0.00407 USER MOD ----------------------------------------------------------------- ATOM 11 N ASP A 2 3.101 -1.367 -0.830 1.00 20.12 N ATOM 12 CA ASP A 2 4.079 -2.434 -1.011 1.00 34.02 C ATOM 13 C ASP A 2 3.800 -3.593 -0.059 1.00 64.30 C ATOM 14 O ASP A 2 2.932 -3.502 0.808 1.00 72.41 O ATOM 15 CB ASP A 2 5.494 -1.901 -0.785 1.00 64.22 C ATOM 16 CG ASP A 2 5.956 -0.990 -1.906 1.00 34.21 C ATOM 17 OD1 ASP A 2 6.456 -1.510 -2.926 1.00 11.24 O ATOM 18 OD2 ASP A 2 5.815 0.242 -1.764 1.00 3.34 O ATOM 0 HA ASP A 2 3.997 -2.800 -2.034 1.00 34.02 H new ATOM 0 HB2 ASP A 2 5.528 -1.357 0.159 1.00 64.22 H new ATOM 0 HB3 ASP A 2 6.185 -2.739 -0.694 1.00 64.22 H new ATOM 23 N MET A 3 4.543 -4.682 -0.228 1.00 60.42 N ATOM 24 CA MET A 3 4.376 -5.860 0.616 1.00 11.52 C ATOM 25 C MET A 3 4.772 -5.555 2.058 1.00 73.24 C ATOM 26 O MET A 3 4.104 -5.985 2.997 1.00 30.44 O ATOM 27 CB MET A 3 5.214 -7.022 0.080 1.00 54.35 C ATOM 28 CG MET A 3 4.609 -8.388 0.361 1.00 2.44 C ATOM 29 SD MET A 3 5.730 -9.740 -0.045 1.00 72.42 S ATOM 30 CE MET A 3 4.785 -10.596 -1.304 1.00 44.42 C ATOM 0 H MET A 3 5.266 -4.773 -0.941 1.00 60.42 H new ATOM 0 HA MET A 3 3.323 -6.143 0.598 1.00 11.52 H new ATOM 0 HB2 MET A 3 5.338 -6.903 -0.996 1.00 54.35 H new ATOM 0 HB3 MET A 3 6.209 -6.976 0.523 1.00 54.35 H new ATOM 0 HG2 MET A 3 4.337 -8.451 1.415 1.00 2.44 H new ATOM 0 HG3 MET A 3 3.689 -8.499 -0.213 1.00 2.44 H new ATOM 0 HE1 MET A 3 5.348 -11.460 -1.657 1.00 44.42 H new ATOM 0 HE2 MET A 3 3.836 -10.928 -0.884 1.00 44.42 H new ATOM 0 HE3 MET A 3 4.596 -9.921 -2.139 1.00 44.42 H new ATOM 40 N GLU A 4 5.861 -4.812 2.223 1.00 2.22 N ATOM 41 CA GLU A 4 6.345 -4.452 3.551 1.00 41.01 C ATOM 42 C GLU A 4 5.735 -3.132 4.013 1.00 11.21 C ATOM 43 O GLU A 4 5.301 -3.003 5.158 1.00 52.32 O ATOM 44 CB GLU A 4 7.872 -4.348 3.551 1.00 73.51 C ATOM 45 CG GLU A 4 8.568 -5.618 3.091 1.00 32.40 C ATOM 46 CD GLU A 4 10.005 -5.377 2.671 1.00 55.44 C ATOM 47 OE1 GLU A 4 10.313 -4.246 2.239 1.00 44.01 O ATOM 48 OE2 GLU A 4 10.820 -6.317 2.773 1.00 75.03 O ATOM 0 H GLU A 4 6.425 -4.448 1.455 1.00 2.22 H new ATOM 0 HA GLU A 4 6.041 -5.236 4.245 1.00 41.01 H new ATOM 0 HB2 GLU A 4 8.172 -3.524 2.903 1.00 73.51 H new ATOM 0 HB3 GLU A 4 8.211 -4.102 4.557 1.00 73.51 H new ATOM 0 HG2 GLU A 4 8.547 -6.351 3.897 1.00 32.40 H new ATOM 0 HG3 GLU A 4 8.016 -6.048 2.255 1.00 32.40 H new ATOM 55 N VAL A 5 5.706 -2.153 3.114 1.00 20.10 N ATOM 56 CA VAL A 5 5.149 -0.843 3.428 1.00 1.30 C ATOM 57 C VAL A 5 3.718 -0.717 2.917 1.00 3.11 C ATOM 58 O VAL A 5 3.491 -0.387 1.753 1.00 14.23 O ATOM 59 CB VAL A 5 6.000 0.289 2.822 1.00 64.20 C ATOM 60 CG1 VAL A 5 5.404 1.646 3.161 1.00 11.32 C ATOM 61 CG2 VAL A 5 7.438 0.192 3.309 1.00 44.42 C ATOM 0 H VAL A 5 6.062 -2.243 2.162 1.00 20.10 H new ATOM 0 HA VAL A 5 5.154 -0.750 4.514 1.00 1.30 H new ATOM 0 HB VAL A 5 5.999 0.180 1.737 1.00 64.20 H new ATOM 0 HG11 VAL A 5 6.019 2.433 2.724 1.00 11.32 H new ATOM 0 HG12 VAL A 5 4.393 1.710 2.759 1.00 11.32 H new ATOM 0 HG13 VAL A 5 5.372 1.769 4.244 1.00 11.32 H new ATOM 0 HG21 VAL A 5 8.026 0.999 2.871 1.00 44.42 H new ATOM 0 HG22 VAL A 5 7.461 0.275 4.396 1.00 44.42 H new ATOM 0 HG23 VAL A 5 7.860 -0.767 3.009 1.00 44.42 H new ATOM 71 N SER A 6 2.757 -0.982 3.796 1.00 54.15 N ATOM 72 CA SER A 6 1.347 -0.902 3.433 1.00 55.43 C ATOM 73 C SER A 6 0.747 0.430 3.873 1.00 2.53 C ATOM 74 O SER A 6 1.144 0.996 4.893 1.00 53.34 O ATOM 75 CB SER A 6 0.569 -2.058 4.065 1.00 51.43 C ATOM 76 OG SER A 6 1.191 -3.301 3.790 1.00 75.02 O ATOM 0 H SER A 6 2.929 -1.254 4.764 1.00 54.15 H new ATOM 0 HA SER A 6 1.273 -0.974 2.348 1.00 55.43 H new ATOM 0 HB2 SER A 6 0.504 -1.911 5.143 1.00 51.43 H new ATOM 0 HB3 SER A 6 -0.452 -2.066 3.683 1.00 51.43 H new ATOM 0 HG SER A 6 0.676 -4.024 4.206 1.00 75.02 H new ATOM 82 N CYS A 7 -0.211 0.926 3.098 1.00 40.34 N ATOM 83 CA CYS A 7 -0.866 2.192 3.405 1.00 33.32 C ATOM 84 C CYS A 7 -2.381 2.019 3.468 1.00 72.42 C ATOM 85 O CYS A 7 -3.117 2.442 2.576 1.00 63.33 O ATOM 86 CB CYS A 7 -0.505 3.245 2.356 1.00 13.32 C ATOM 87 SG CYS A 7 1.039 4.146 2.707 1.00 20.55 S ATOM 0 H CYS A 7 -0.552 0.470 2.252 1.00 40.34 H new ATOM 0 HA CYS A 7 -0.515 2.527 4.381 1.00 33.32 H new ATOM 0 HB2 CYS A 7 -0.417 2.759 1.384 1.00 13.32 H new ATOM 0 HB3 CYS A 7 -1.322 3.962 2.280 1.00 13.32 H new ATOM 92 N PRO A 8 -2.860 1.382 4.547 1.00 63.21 N ATOM 93 CA PRO A 8 -4.291 1.139 4.753 1.00 64.32 C ATOM 94 C PRO A 8 -5.060 2.422 5.047 1.00 32.23 C ATOM 95 O PRO A 8 -6.222 2.562 4.665 1.00 31.53 O ATOM 96 CB PRO A 8 -4.321 0.206 5.966 1.00 0.44 C ATOM 97 CG PRO A 8 -3.058 0.498 6.700 1.00 45.11 C ATOM 98 CD PRO A 8 -2.041 0.851 5.649 1.00 21.45 C ATOM 0 HA PRO A 8 -4.766 0.721 3.865 1.00 64.32 H new ATOM 0 HB2 PRO A 8 -5.194 0.396 6.590 1.00 0.44 H new ATOM 0 HB3 PRO A 8 -4.369 -0.839 5.660 1.00 0.44 H new ATOM 0 HG2 PRO A 8 -3.196 1.321 7.402 1.00 45.11 H new ATOM 0 HG3 PRO A 8 -2.735 -0.366 7.281 1.00 45.11 H new ATOM 0 HD2 PRO A 8 -1.328 1.591 6.012 1.00 21.45 H new ATOM 0 HD3 PRO A 8 -1.465 -0.021 5.338 1.00 21.45 H new ATOM 106 N ASP A 9 -4.405 3.356 5.728 1.00 32.20 N ATOM 107 CA ASP A 9 -5.028 4.629 6.072 1.00 22.35 C ATOM 108 C ASP A 9 -5.628 5.292 4.837 1.00 51.02 C ATOM 109 O ASP A 9 -6.622 6.011 4.927 1.00 75.32 O ATOM 110 CB ASP A 9 -4.005 5.562 6.721 1.00 4.23 C ATOM 111 CG ASP A 9 -3.467 5.013 8.028 1.00 13.34 C ATOM 112 OD1 ASP A 9 -2.516 4.205 7.986 1.00 31.25 O ATOM 113 OD2 ASP A 9 -3.997 5.393 9.093 1.00 33.13 O ATOM 0 H ASP A 9 -3.443 3.256 6.053 1.00 32.20 H new ATOM 0 HA ASP A 9 -5.831 4.432 6.782 1.00 22.35 H new ATOM 0 HB2 ASP A 9 -3.177 5.725 6.031 1.00 4.23 H new ATOM 0 HB3 ASP A 9 -4.466 6.533 6.901 1.00 4.23 H new ATOM 118 N GLY A 10 -5.016 5.046 3.683 1.00 44.05 N ATOM 119 CA GLY A 10 -5.503 5.628 2.445 1.00 22.35 C ATOM 120 C GLY A 10 -4.572 6.692 1.899 1.00 11.34 C ATOM 121 O GLY A 10 -5.022 7.723 1.400 1.00 55.44 O ATOM 0 H GLY A 10 -4.191 4.454 3.583 1.00 44.05 H new ATOM 0 HA2 GLY A 10 -5.626 4.841 1.701 1.00 22.35 H new ATOM 0 HA3 GLY A 10 -6.488 6.063 2.615 1.00 22.35 H new ATOM 125 N TYR A 11 -3.271 6.444 1.996 1.00 62.02 N ATOM 126 CA TYR A 11 -2.274 7.391 1.511 1.00 1.31 C ATOM 127 C TYR A 11 -1.901 7.096 0.061 1.00 32.15 C ATOM 128 O TYR A 11 -2.188 6.017 -0.459 1.00 51.43 O ATOM 129 CB TYR A 11 -1.024 7.343 2.391 1.00 64.11 C ATOM 130 CG TYR A 11 -1.166 8.108 3.688 1.00 63.54 C ATOM 131 CD1 TYR A 11 -0.376 9.221 3.950 1.00 34.53 C ATOM 132 CD2 TYR A 11 -2.088 7.717 4.650 1.00 31.32 C ATOM 133 CE1 TYR A 11 -0.502 9.922 5.134 1.00 70.01 C ATOM 134 CE2 TYR A 11 -2.222 8.413 5.836 1.00 64.12 C ATOM 135 CZ TYR A 11 -1.426 9.515 6.073 1.00 33.41 C ATOM 136 OH TYR A 11 -1.555 10.210 7.254 1.00 73.14 O ATOM 0 H TYR A 11 -2.882 5.595 2.406 1.00 62.02 H new ATOM 0 HA TYR A 11 -2.706 8.391 1.559 1.00 1.31 H new ATOM 0 HB2 TYR A 11 -0.788 6.303 2.616 1.00 64.11 H new ATOM 0 HB3 TYR A 11 -0.180 7.747 1.831 1.00 64.11 H new ATOM 0 HD1 TYR A 11 0.348 9.543 3.216 1.00 34.53 H new ATOM 0 HD2 TYR A 11 -2.711 6.854 4.468 1.00 31.32 H new ATOM 0 HE1 TYR A 11 0.120 10.784 5.323 1.00 70.01 H new ATOM 0 HE2 TYR A 11 -2.945 8.097 6.573 1.00 64.12 H new ATOM 0 HH TYR A 11 -2.251 9.793 7.804 1.00 73.14 H new ATOM 146 N THR A 12 -1.258 8.063 -0.586 1.00 73.33 N ATOM 147 CA THR A 12 -0.846 7.909 -1.976 1.00 23.45 C ATOM 148 C THR A 12 0.561 7.328 -2.070 1.00 53.43 C ATOM 149 O THR A 12 1.376 7.500 -1.164 1.00 25.21 O ATOM 150 CB THR A 12 -0.886 9.253 -2.726 1.00 3.21 C ATOM 151 OG1 THR A 12 -2.038 10.003 -2.326 1.00 54.14 O ATOM 152 CG2 THR A 12 -0.915 9.033 -4.231 1.00 24.53 C ATOM 0 H THR A 12 -1.011 8.961 -0.170 1.00 73.33 H new ATOM 0 HA THR A 12 -1.552 7.222 -2.441 1.00 23.45 H new ATOM 0 HB THR A 12 0.016 9.811 -2.474 1.00 3.21 H new ATOM 0 HG1 THR A 12 -2.055 10.857 -2.806 1.00 54.14 H new ATOM 0 HG21 THR A 12 -0.943 9.997 -4.739 1.00 24.53 H new ATOM 0 HG22 THR A 12 -0.022 8.488 -4.536 1.00 24.53 H new ATOM 0 HG23 THR A 12 -1.801 8.456 -4.497 1.00 24.53 H new ATOM 160 N CYS A 13 0.839 6.642 -3.173 1.00 63.41 N ATOM 161 CA CYS A 13 2.148 6.036 -3.387 1.00 71.32 C ATOM 162 C CYS A 13 3.101 7.022 -4.056 1.00 3.03 C ATOM 163 O CYS A 13 2.793 7.586 -5.106 1.00 14.43 O ATOM 164 CB CYS A 13 2.016 4.776 -4.245 1.00 73.03 C ATOM 165 SG CYS A 13 3.463 3.672 -4.174 1.00 3.41 S ATOM 0 H CYS A 13 0.175 6.492 -3.933 1.00 63.41 H new ATOM 0 HA CYS A 13 2.558 5.764 -2.414 1.00 71.32 H new ATOM 0 HB2 CYS A 13 1.134 4.222 -3.924 1.00 73.03 H new ATOM 0 HB3 CYS A 13 1.848 5.071 -5.281 1.00 73.03 H new ATOM 0 HG CYS A 13 3.255 2.635 -4.930 1.00 3.41 H new ATOM 170 N CYS A 14 4.261 7.225 -3.440 1.00 63.32 N ATOM 171 CA CYS A 14 5.261 8.142 -3.974 1.00 13.32 C ATOM 172 C CYS A 14 6.671 7.655 -3.656 1.00 24.10 C ATOM 173 O CYS A 14 6.862 6.789 -2.802 1.00 63.10 O ATOM 174 CB CYS A 14 5.053 9.545 -3.401 1.00 12.54 C ATOM 175 SG CYS A 14 5.505 9.705 -1.643 1.00 44.43 S ATOM 0 H CYS A 14 4.532 6.766 -2.570 1.00 63.32 H new ATOM 0 HA CYS A 14 5.144 8.177 -5.057 1.00 13.32 H new ATOM 0 HB2 CYS A 14 5.642 10.254 -3.983 1.00 12.54 H new ATOM 0 HB3 CYS A 14 4.006 9.824 -3.523 1.00 12.54 H new ATOM 180 N ARG A 15 7.656 8.218 -4.349 1.00 30.40 N ATOM 181 CA ARG A 15 9.049 7.840 -4.142 1.00 12.13 C ATOM 182 C ARG A 15 9.766 8.866 -3.269 1.00 41.34 C ATOM 183 O ARG A 15 9.508 10.067 -3.365 1.00 65.02 O ATOM 184 CB ARG A 15 9.768 7.705 -5.485 1.00 22.00 C ATOM 185 CG ARG A 15 9.139 6.678 -6.412 1.00 53.33 C ATOM 186 CD ARG A 15 8.013 7.286 -7.234 1.00 41.25 C ATOM 187 NE ARG A 15 7.832 6.596 -8.509 1.00 12.32 N ATOM 188 CZ ARG A 15 7.356 5.361 -8.614 1.00 71.52 C ATOM 189 NH1 ARG A 15 7.015 4.683 -7.527 1.00 30.12 N ATOM 190 NH2 ARG A 15 7.220 4.800 -9.809 1.00 52.44 N ATOM 0 H ARG A 15 7.515 8.937 -5.058 1.00 30.40 H new ATOM 0 HA ARG A 15 9.067 6.878 -3.631 1.00 12.13 H new ATOM 0 HB2 ARG A 15 9.775 8.675 -5.983 1.00 22.00 H new ATOM 0 HB3 ARG A 15 10.808 7.431 -5.305 1.00 22.00 H new ATOM 0 HG2 ARG A 15 9.900 6.273 -7.079 1.00 53.33 H new ATOM 0 HG3 ARG A 15 8.754 5.844 -5.825 1.00 53.33 H new ATOM 0 HD2 ARG A 15 7.085 7.244 -6.664 1.00 41.25 H new ATOM 0 HD3 ARG A 15 8.227 8.339 -7.419 1.00 41.25 H new ATOM 0 HE ARG A 15 8.085 7.090 -9.365 1.00 12.32 H new ATOM 0 HH11 ARG A 15 7.118 5.110 -6.606 1.00 30.12 H new ATOM 0 HH12 ARG A 15 6.650 3.734 -7.611 1.00 30.12 H new ATOM 0 HH21 ARG A 15 7.481 5.318 -10.648 1.00 52.44 H new ATOM 0 HH22 ARG A 15 6.854 3.851 -9.888 1.00 52.44 H new ATOM 204 N LEU A 16 10.666 8.386 -2.419 1.00 24.21 N ATOM 205 CA LEU A 16 11.421 9.261 -1.529 1.00 23.14 C ATOM 206 C LEU A 16 12.744 9.676 -2.166 1.00 14.04 C ATOM 207 O LEU A 16 13.402 8.875 -2.828 1.00 50.04 O ATOM 208 CB LEU A 16 11.683 8.561 -0.194 1.00 74.40 C ATOM 209 CG LEU A 16 10.453 8.288 0.673 1.00 10.21 C ATOM 210 CD1 LEU A 16 10.789 7.302 1.781 1.00 10.22 C ATOM 211 CD2 LEU A 16 9.914 9.586 1.257 1.00 51.01 C ATOM 0 H LEU A 16 10.891 7.395 -2.327 1.00 24.21 H new ATOM 0 HA LEU A 16 10.827 10.157 -1.352 1.00 23.14 H new ATOM 0 HB2 LEU A 16 12.179 7.611 -0.396 1.00 74.40 H new ATOM 0 HB3 LEU A 16 12.381 9.169 0.382 1.00 74.40 H new ATOM 0 HG LEU A 16 9.680 7.847 0.044 1.00 10.21 H new ATOM 0 HD11 LEU A 16 9.902 7.120 2.387 1.00 10.22 H new ATOM 0 HD12 LEU A 16 11.128 6.363 1.342 1.00 10.22 H new ATOM 0 HD13 LEU A 16 11.579 7.715 2.408 1.00 10.22 H new ATOM 0 HD21 LEU A 16 9.039 9.373 1.871 1.00 51.01 H new ATOM 0 HD22 LEU A 16 10.683 10.056 1.871 1.00 51.01 H new ATOM 0 HD23 LEU A 16 9.634 10.260 0.448 1.00 51.01 H new ATOM 223 N GLN A 17 13.126 10.932 -1.958 1.00 22.23 N ATOM 224 CA GLN A 17 14.371 11.452 -2.511 1.00 10.13 C ATOM 225 C GLN A 17 15.547 10.551 -2.148 1.00 34.14 C ATOM 226 O GLN A 17 16.418 10.287 -2.976 1.00 71.20 O ATOM 227 CB GLN A 17 14.625 12.872 -2.002 1.00 45.11 C ATOM 228 CG GLN A 17 15.930 13.473 -2.501 1.00 73.43 C ATOM 229 CD GLN A 17 16.099 14.922 -2.092 1.00 4.25 C ATOM 230 OE1 GLN A 17 16.337 15.792 -2.929 1.00 45.55 O ATOM 231 NE2 GLN A 17 15.977 15.190 -0.797 1.00 23.24 N ATOM 0 H GLN A 17 12.592 11.608 -1.411 1.00 22.23 H new ATOM 0 HA GLN A 17 14.276 11.474 -3.597 1.00 10.13 H new ATOM 0 HB2 GLN A 17 13.799 13.513 -2.310 1.00 45.11 H new ATOM 0 HB3 GLN A 17 14.632 12.863 -0.912 1.00 45.11 H new ATOM 0 HG2 GLN A 17 16.766 12.890 -2.113 1.00 73.43 H new ATOM 0 HG3 GLN A 17 15.967 13.400 -3.588 1.00 73.43 H new ATOM 0 HE21 GLN A 17 15.779 14.438 -0.137 1.00 23.24 H new ATOM 0 HE22 GLN A 17 16.081 16.148 -0.462 1.00 23.24 H new ATOM 240 N SER A 18 15.565 10.082 -0.904 1.00 14.21 N ATOM 241 CA SER A 18 16.636 9.214 -0.430 1.00 33.23 C ATOM 242 C SER A 18 16.798 8.003 -1.343 1.00 72.33 C ATOM 243 O SER A 18 17.910 7.530 -1.575 1.00 33.24 O ATOM 244 CB SER A 18 16.352 8.753 1.001 1.00 14.02 C ATOM 245 OG SER A 18 15.431 7.676 1.017 1.00 54.21 O ATOM 0 H SER A 18 14.850 10.289 -0.207 1.00 14.21 H new ATOM 0 HA SER A 18 17.565 9.784 -0.443 1.00 33.23 H new ATOM 0 HB2 SER A 18 17.282 8.447 1.479 1.00 14.02 H new ATOM 0 HB3 SER A 18 15.954 9.585 1.582 1.00 14.02 H new ATOM 0 HG SER A 18 15.268 7.399 1.943 1.00 54.21 H new ATOM 251 N GLY A 19 15.678 7.505 -1.860 1.00 44.14 N ATOM 252 CA GLY A 19 15.717 6.354 -2.743 1.00 33.53 C ATOM 253 C GLY A 19 15.056 5.133 -2.132 1.00 42.33 C ATOM 254 O GLY A 19 15.635 4.048 -2.119 1.00 22.55 O ATOM 0 H GLY A 19 14.745 7.878 -1.683 1.00 44.14 H new ATOM 0 HA2 GLY A 19 15.220 6.602 -3.681 1.00 33.53 H new ATOM 0 HA3 GLY A 19 16.754 6.120 -2.984 1.00 33.53 H new ATOM 258 N ALA A 20 13.841 5.312 -1.625 1.00 21.14 N ATOM 259 CA ALA A 20 13.101 4.216 -1.010 1.00 43.52 C ATOM 260 C ALA A 20 11.608 4.333 -1.298 1.00 3.15 C ATOM 261 O ALA A 20 11.160 5.297 -1.918 1.00 73.01 O ATOM 262 CB ALA A 20 13.351 4.187 0.490 1.00 23.03 C ATOM 0 H ALA A 20 13.348 6.205 -1.628 1.00 21.14 H new ATOM 0 HA ALA A 20 13.456 3.281 -1.444 1.00 43.52 H new ATOM 0 HB1 ALA A 20 12.793 3.364 0.936 1.00 23.03 H new ATOM 0 HB2 ALA A 20 14.415 4.048 0.679 1.00 23.03 H new ATOM 0 HB3 ALA A 20 13.024 5.129 0.932 1.00 23.03 H new ATOM 268 N TRP A 21 10.845 3.346 -0.843 1.00 54.13 N ATOM 269 CA TRP A 21 9.401 3.338 -1.053 1.00 2.52 C ATOM 270 C TRP A 21 8.675 3.960 0.135 1.00 4.02 C ATOM 271 O TRP A 21 9.040 3.729 1.287 1.00 12.13 O ATOM 272 CB TRP A 21 8.905 1.909 -1.278 1.00 44.22 C ATOM 273 CG TRP A 21 9.688 1.166 -2.318 1.00 63.01 C ATOM 274 CD1 TRP A 21 10.763 0.350 -2.107 1.00 43.52 C ATOM 275 CD2 TRP A 21 9.458 1.172 -3.731 1.00 51.21 C ATOM 276 NE1 TRP A 21 11.215 -0.151 -3.304 1.00 41.32 N ATOM 277 CE2 TRP A 21 10.431 0.338 -4.315 1.00 73.44 C ATOM 278 CE3 TRP A 21 8.524 1.800 -4.559 1.00 74.34 C ATOM 279 CZ2 TRP A 21 10.494 0.117 -5.689 1.00 3.42 C ATOM 280 CZ3 TRP A 21 8.588 1.580 -5.922 1.00 43.32 C ATOM 281 CH2 TRP A 21 9.567 0.745 -6.476 1.00 22.50 C ATOM 0 H TRP A 21 11.201 2.542 -0.327 1.00 54.13 H new ATOM 0 HA TRP A 21 9.185 3.934 -1.940 1.00 2.52 H new ATOM 0 HB2 TRP A 21 8.955 1.362 -0.336 1.00 44.22 H new ATOM 0 HB3 TRP A 21 7.857 1.938 -1.575 1.00 44.22 H new ATOM 0 HD1 TRP A 21 11.194 0.131 -1.141 1.00 43.52 H new ATOM 0 HE1 TRP A 21 12.006 -0.784 -3.421 1.00 41.32 H new ATOM 0 HE3 TRP A 21 7.766 2.446 -4.141 1.00 74.34 H new ATOM 0 HZ2 TRP A 21 11.248 -0.527 -6.118 1.00 3.42 H new ATOM 0 HZ3 TRP A 21 7.871 2.060 -6.571 1.00 43.32 H new ATOM 0 HH2 TRP A 21 9.591 0.594 -7.545 1.00 22.50 H new ATOM 292 N GLY A 22 7.645 4.750 -0.153 1.00 4.11 N ATOM 293 CA GLY A 22 6.885 5.392 0.903 1.00 11.41 C ATOM 294 C GLY A 22 5.571 5.963 0.407 1.00 43.02 C ATOM 295 O GLY A 22 5.232 5.828 -0.769 1.00 74.41 O ATOM 0 H GLY A 22 7.324 4.957 -1.099 1.00 4.11 H new ATOM 0 HA2 GLY A 22 6.688 4.670 1.695 1.00 11.41 H new ATOM 0 HA3 GLY A 22 7.482 6.191 1.342 1.00 11.41 H new ATOM 299 N CYS A 23 4.829 6.602 1.305 1.00 52.04 N ATOM 300 CA CYS A 23 3.544 7.194 0.953 1.00 34.21 C ATOM 301 C CYS A 23 3.604 8.716 1.039 1.00 41.22 C ATOM 302 O CYS A 23 4.498 9.278 1.673 1.00 55.42 O ATOM 303 CB CYS A 23 2.445 6.663 1.876 1.00 13.31 C ATOM 304 SG CYS A 23 1.438 5.333 1.145 1.00 20.52 S ATOM 0 H CYS A 23 5.096 6.723 2.282 1.00 52.04 H new ATOM 0 HA CYS A 23 3.313 6.915 -0.075 1.00 34.21 H new ATOM 0 HB2 CYS A 23 2.903 6.295 2.794 1.00 13.31 H new ATOM 0 HB3 CYS A 23 1.790 7.488 2.155 1.00 13.31 H new ATOM 309 N CYS A 24 2.647 9.378 0.397 1.00 62.23 N ATOM 310 CA CYS A 24 2.590 10.835 0.399 1.00 21.51 C ATOM 311 C CYS A 24 1.167 11.323 0.656 1.00 24.34 C ATOM 312 O CYS A 24 0.200 10.598 0.421 1.00 4.13 O ATOM 313 CB CYS A 24 3.098 11.388 -0.934 1.00 33.11 C ATOM 314 SG CYS A 24 4.911 11.531 -1.037 1.00 52.52 S ATOM 0 H CYS A 24 1.900 8.928 -0.132 1.00 62.23 H new ATOM 0 HA CYS A 24 3.231 11.198 1.203 1.00 21.51 H new ATOM 0 HB2 CYS A 24 2.749 10.742 -1.740 1.00 33.11 H new ATOM 0 HB3 CYS A 24 2.657 12.371 -1.099 1.00 33.11 H new