USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 182 hydrogens (9 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 NoAdj-H: A 24 SME H2 : A 24 SME N : A 23 PHE C :(H bumps) USER MOD NoAdj-H: A 24 SME H : A 24 SME N : A 23 PHE C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -146:sc= 0.552 (180deg=0.0675) USER MOD Single : A 15 ASN : amide:sc=-0.00722 X(o=-0.0072,f=-0.0072) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SME CE :methyl -164:sc= -1.86 (180deg=-2.37) USER MOD Single : A 25 SER OG : rot 36:sc= 0.901 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -8.845 0.552 -0.422 1.00 1.91 N ATOM 2 CA PHE A 1 -7.909 0.856 0.692 1.00 1.58 C ATOM 3 C PHE A 1 -6.785 1.772 0.225 1.00 1.22 C ATOM 4 O PHE A 1 -6.145 1.520 -0.796 1.00 1.22 O ATOM 5 CB PHE A 1 -7.323 -0.438 1.256 1.00 1.51 C ATOM 6 CG PHE A 1 -6.669 -1.304 0.218 1.00 1.21 C ATOM 7 CD1 PHE A 1 -5.376 -1.044 -0.206 1.00 0.98 C ATOM 8 CD2 PHE A 1 -7.348 -2.379 -0.335 1.00 1.63 C ATOM 9 CE1 PHE A 1 -4.772 -1.838 -1.162 1.00 1.21 C ATOM 10 CE2 PHE A 1 -6.749 -3.176 -1.290 1.00 1.89 C ATOM 11 CZ PHE A 1 -5.459 -2.906 -1.704 1.00 1.67 C ATOM 0 H1 PHE A 1 -9.811 0.459 -0.048 1.00 1.91 H new ATOM 0 H2 PHE A 1 -8.816 1.323 -1.120 1.00 1.91 H new ATOM 0 H3 PHE A 1 -8.564 -0.339 -0.879 1.00 1.91 H new ATOM 0 HA PHE A 1 -8.469 1.368 1.474 1.00 1.58 H new ATOM 0 HB2 PHE A 1 -6.591 -0.191 2.025 1.00 1.51 H new ATOM 0 HB3 PHE A 1 -8.117 -1.005 1.742 1.00 1.51 H new ATOM 0 HD1 PHE A 1 -4.834 -0.211 0.216 1.00 0.98 H new ATOM 0 HD2 PHE A 1 -8.357 -2.595 -0.015 1.00 1.63 H new ATOM 0 HE1 PHE A 1 -3.764 -1.624 -1.485 1.00 1.21 H new ATOM 0 HE2 PHE A 1 -7.289 -4.010 -1.713 1.00 1.89 H new ATOM 0 HZ PHE A 1 -4.989 -3.529 -2.450 1.00 1.67 H new ATOM 23 N PHE A 2 -6.550 2.839 0.980 1.00 1.12 N ATOM 24 CA PHE A 2 -5.504 3.800 0.648 1.00 0.89 C ATOM 25 C PHE A 2 -4.177 3.416 1.297 1.00 0.68 C ATOM 26 O PHE A 2 -4.150 2.830 2.380 1.00 0.76 O ATOM 27 CB PHE A 2 -5.916 5.203 1.095 1.00 1.09 C ATOM 28 CG PHE A 2 -6.163 5.314 2.573 1.00 1.83 C ATOM 29 CD1 PHE A 2 -5.127 5.625 3.440 1.00 2.03 C ATOM 30 CD2 PHE A 2 -7.429 5.106 3.094 1.00 2.76 C ATOM 31 CE1 PHE A 2 -5.352 5.728 4.800 1.00 2.97 C ATOM 32 CE2 PHE A 2 -7.660 5.208 4.453 1.00 3.82 C ATOM 33 CZ PHE A 2 -6.619 5.520 5.307 1.00 3.88 C ATOM 0 H PHE A 2 -7.071 3.061 1.828 1.00 1.12 H new ATOM 0 HA PHE A 2 -5.370 3.792 -0.434 1.00 0.89 H new ATOM 0 HB2 PHE A 2 -5.136 5.910 0.811 1.00 1.09 H new ATOM 0 HB3 PHE A 2 -6.820 5.495 0.561 1.00 1.09 H new ATOM 0 HD1 PHE A 2 -4.134 5.789 3.049 1.00 2.03 H new ATOM 0 HD2 PHE A 2 -8.245 4.861 2.431 1.00 2.76 H new ATOM 0 HE1 PHE A 2 -4.537 5.971 5.466 1.00 2.97 H new ATOM 0 HE2 PHE A 2 -8.652 5.044 4.847 1.00 3.82 H new ATOM 0 HZ PHE A 2 -6.797 5.601 6.369 1.00 3.88 H new ATOM 43 N CYS A 3 -3.077 3.751 0.628 1.00 0.57 N ATOM 44 CA CYS A 3 -1.745 3.447 1.139 1.00 0.57 C ATOM 45 C CYS A 3 -0.800 4.626 0.903 1.00 0.61 C ATOM 46 O CYS A 3 -0.659 5.095 -0.227 1.00 0.99 O ATOM 47 CB CYS A 3 -1.194 2.189 0.466 1.00 0.93 C ATOM 48 SG CYS A 3 -2.372 0.802 0.412 1.00 1.70 S ATOM 0 H CYS A 3 -3.083 4.234 -0.270 1.00 0.57 H new ATOM 0 HA CYS A 3 -1.819 3.269 2.212 1.00 0.57 H new ATOM 0 HB2 CYS A 3 -0.893 2.436 -0.552 1.00 0.93 H new ATOM 0 HB3 CYS A 3 -0.296 1.870 0.995 1.00 0.93 H new ATOM 53 N PRO A 4 -0.138 5.121 1.966 1.00 0.70 N ATOM 54 CA PRO A 4 0.783 6.254 1.862 1.00 1.04 C ATOM 55 C PRO A 4 2.171 5.851 1.374 1.00 1.10 C ATOM 56 O PRO A 4 2.807 6.582 0.616 1.00 1.34 O ATOM 57 CB PRO A 4 0.850 6.766 3.297 1.00 1.45 C ATOM 58 CG PRO A 4 0.666 5.547 4.136 1.00 1.44 C ATOM 59 CD PRO A 4 -0.234 4.621 3.353 1.00 0.96 C ATOM 0 HA PRO A 4 0.442 6.992 1.135 1.00 1.04 H new ATOM 0 HB2 PRO A 4 1.805 7.249 3.502 1.00 1.45 H new ATOM 0 HB3 PRO A 4 0.072 7.504 3.492 1.00 1.45 H new ATOM 0 HG2 PRO A 4 1.624 5.072 4.345 1.00 1.44 H new ATOM 0 HG3 PRO A 4 0.219 5.801 5.097 1.00 1.44 H new ATOM 0 HD2 PRO A 4 0.096 3.585 3.428 1.00 0.96 H new ATOM 0 HD3 PRO A 4 -1.260 4.656 3.720 1.00 0.96 H new ATOM 67 N PHE A 5 2.641 4.686 1.813 1.00 1.14 N ATOM 68 CA PHE A 5 3.960 4.203 1.417 1.00 1.43 C ATOM 69 C PHE A 5 3.884 2.775 0.888 1.00 1.59 C ATOM 70 O PHE A 5 4.063 2.534 -0.305 1.00 1.55 O ATOM 71 CB PHE A 5 4.930 4.270 2.601 1.00 1.70 C ATOM 72 CG PHE A 5 4.768 5.505 3.441 1.00 1.84 C ATOM 73 CD1 PHE A 5 5.319 6.711 3.041 1.00 2.16 C ATOM 74 CD2 PHE A 5 4.059 5.457 4.631 1.00 1.96 C ATOM 75 CE1 PHE A 5 5.164 7.848 3.811 1.00 2.54 C ATOM 76 CE2 PHE A 5 3.903 6.589 5.405 1.00 2.35 C ATOM 77 CZ PHE A 5 4.456 7.787 4.996 1.00 2.60 C ATOM 0 H PHE A 5 2.131 4.063 2.439 1.00 1.14 H new ATOM 0 HA PHE A 5 4.327 4.847 0.618 1.00 1.43 H new ATOM 0 HB2 PHE A 5 4.784 3.391 3.229 1.00 1.70 H new ATOM 0 HB3 PHE A 5 5.952 4.227 2.225 1.00 1.70 H new ATOM 0 HD1 PHE A 5 5.876 6.763 2.117 1.00 2.16 H new ATOM 0 HD2 PHE A 5 3.624 4.524 4.956 1.00 1.96 H new ATOM 0 HE1 PHE A 5 5.596 8.783 3.487 1.00 2.54 H new ATOM 0 HE2 PHE A 5 3.349 6.538 6.330 1.00 2.35 H new ATOM 0 HZ PHE A 5 4.335 8.674 5.601 1.00 2.60 H new ATOM 87 N GLY A 6 3.616 1.830 1.784 1.00 2.04 N ATOM 88 CA GLY A 6 3.520 0.437 1.388 1.00 2.45 C ATOM 89 C GLY A 6 2.205 -0.189 1.802 1.00 2.10 C ATOM 90 O GLY A 6 1.179 0.488 1.858 1.00 1.85 O ATOM 0 H GLY A 6 3.464 2.004 2.777 1.00 2.04 H new ATOM 0 HA2 GLY A 6 3.632 0.361 0.306 1.00 2.45 H new ATOM 0 HA3 GLY A 6 4.342 -0.123 1.834 1.00 2.45 H new ATOM 94 N CYS A 7 2.232 -1.483 2.097 1.00 2.17 N ATOM 95 CA CYS A 7 1.028 -2.195 2.509 1.00 1.90 C ATOM 96 C CYS A 7 0.859 -2.154 4.027 1.00 1.77 C ATOM 97 O CYS A 7 0.457 -3.142 4.642 1.00 1.94 O ATOM 98 CB CYS A 7 1.072 -3.645 2.021 1.00 2.12 C ATOM 99 SG CYS A 7 2.344 -4.673 2.825 1.00 2.20 S ATOM 0 H CYS A 7 3.072 -2.060 2.059 1.00 2.17 H new ATOM 0 HA CYS A 7 0.170 -1.697 2.057 1.00 1.90 H new ATOM 0 HB2 CYS A 7 0.096 -4.101 2.187 1.00 2.12 H new ATOM 0 HB3 CYS A 7 1.247 -3.648 0.945 1.00 2.12 H new ATOM 104 N ALA A 8 1.166 -1.007 4.625 1.00 2.01 N ATOM 105 CA ALA A 8 1.045 -0.839 6.068 1.00 2.15 C ATOM 106 C ALA A 8 -0.372 -1.147 6.536 1.00 1.86 C ATOM 107 O ALA A 8 -1.304 -0.390 6.264 1.00 2.17 O ATOM 108 CB ALA A 8 1.439 0.575 6.470 1.00 2.55 C ATOM 0 H ALA A 8 1.501 -0.180 4.131 1.00 2.01 H new ATOM 0 HA ALA A 8 1.722 -1.544 6.550 1.00 2.15 H new ATOM 0 HB1 ALA A 8 1.344 0.686 7.550 1.00 2.55 H new ATOM 0 HB2 ALA A 8 2.472 0.763 6.176 1.00 2.55 H new ATOM 0 HB3 ALA A 8 0.784 1.290 5.973 1.00 2.55 H new ATOM 114 N LEU A 9 -0.527 -2.260 7.243 1.00 1.84 N ATOM 115 CA LEU A 9 -1.833 -2.671 7.742 1.00 1.78 C ATOM 116 C LEU A 9 -2.798 -2.900 6.583 1.00 1.36 C ATOM 117 O LEU A 9 -4.007 -2.718 6.719 1.00 1.51 O ATOM 118 CB LEU A 9 -2.394 -1.610 8.694 1.00 2.26 C ATOM 119 CG LEU A 9 -3.635 -2.033 9.484 1.00 2.99 C ATOM 120 CD1 LEU A 9 -3.346 -3.279 10.307 1.00 3.77 C ATOM 121 CD2 LEU A 9 -4.105 -0.898 10.382 1.00 3.11 C ATOM 0 H LEU A 9 0.235 -2.894 7.483 1.00 1.84 H new ATOM 0 HA LEU A 9 -1.716 -3.607 8.288 1.00 1.78 H new ATOM 0 HB2 LEU A 9 -1.612 -1.329 9.400 1.00 2.26 H new ATOM 0 HB3 LEU A 9 -2.638 -0.719 8.116 1.00 2.26 H new ATOM 0 HG LEU A 9 -4.431 -2.266 8.777 1.00 2.99 H new ATOM 0 HD11 LEU A 9 -4.240 -3.564 10.862 1.00 3.77 H new ATOM 0 HD12 LEU A 9 -3.055 -4.094 9.644 1.00 3.77 H new ATOM 0 HD13 LEU A 9 -2.536 -3.073 11.006 1.00 3.77 H new ATOM 0 HD21 LEU A 9 -4.988 -1.215 10.937 1.00 3.11 H new ATOM 0 HD22 LEU A 9 -3.312 -0.635 11.082 1.00 3.11 H new ATOM 0 HD23 LEU A 9 -4.352 -0.030 9.771 1.00 3.11 H new ATOM 133 N VAL A 10 -2.252 -3.301 5.438 1.00 1.09 N ATOM 134 CA VAL A 10 -3.062 -3.554 4.254 1.00 0.95 C ATOM 135 C VAL A 10 -3.109 -5.046 3.930 1.00 0.86 C ATOM 136 O VAL A 10 -4.149 -5.687 4.081 1.00 1.06 O ATOM 137 CB VAL A 10 -2.529 -2.783 3.032 1.00 1.26 C ATOM 138 CG1 VAL A 10 -3.457 -2.959 1.840 1.00 1.65 C ATOM 139 CG2 VAL A 10 -2.352 -1.308 3.367 1.00 1.63 C ATOM 0 H VAL A 10 -1.253 -3.457 5.307 1.00 1.09 H new ATOM 0 HA VAL A 10 -4.070 -3.204 4.477 1.00 0.95 H new ATOM 0 HB VAL A 10 -1.554 -3.192 2.765 1.00 1.26 H new ATOM 0 HG11 VAL A 10 -3.063 -2.407 0.987 1.00 1.65 H new ATOM 0 HG12 VAL A 10 -3.527 -4.017 1.586 1.00 1.65 H new ATOM 0 HG13 VAL A 10 -4.448 -2.580 2.091 1.00 1.65 H new ATOM 0 HG21 VAL A 10 -1.975 -0.779 2.492 1.00 1.63 H new ATOM 0 HG22 VAL A 10 -3.312 -0.884 3.661 1.00 1.63 H new ATOM 0 HG23 VAL A 10 -1.642 -1.204 4.188 1.00 1.63 H new ATOM 149 N ASP A 11 -1.981 -5.596 3.487 1.00 0.96 N ATOM 150 CA ASP A 11 -1.913 -7.015 3.150 1.00 1.15 C ATOM 151 C ASP A 11 -0.519 -7.576 3.377 1.00 1.38 C ATOM 152 O ASP A 11 -0.115 -8.540 2.727 1.00 1.99 O ATOM 153 CB ASP A 11 -2.319 -7.243 1.696 1.00 1.49 C ATOM 154 CG ASP A 11 -2.695 -8.686 1.420 1.00 2.11 C ATOM 155 OD1 ASP A 11 -3.886 -9.028 1.569 1.00 2.90 O ATOM 156 OD2 ASP A 11 -1.797 -9.473 1.055 1.00 2.07 O ATOM 0 H ASP A 11 -1.108 -5.085 3.354 1.00 0.96 H new ATOM 0 HA ASP A 11 -2.608 -7.536 3.808 1.00 1.15 H new ATOM 0 HB2 ASP A 11 -3.163 -6.598 1.452 1.00 1.49 H new ATOM 0 HB3 ASP A 11 -1.496 -6.953 1.042 1.00 1.49 H new ATOM 161 N CYS A 12 0.206 -6.973 4.303 1.00 1.17 N ATOM 162 CA CYS A 12 1.565 -7.412 4.620 1.00 1.51 C ATOM 163 C CYS A 12 2.297 -6.399 5.501 1.00 1.88 C ATOM 164 O CYS A 12 3.494 -6.168 5.333 1.00 2.20 O ATOM 165 CB CYS A 12 2.368 -7.679 3.338 1.00 1.32 C ATOM 166 SG CYS A 12 2.074 -6.495 1.981 1.00 1.76 S ATOM 0 H CYS A 12 -0.119 -6.177 4.852 1.00 1.17 H new ATOM 0 HA CYS A 12 1.479 -8.343 5.181 1.00 1.51 H new ATOM 0 HB2 CYS A 12 3.430 -7.670 3.584 1.00 1.32 H new ATOM 0 HB3 CYS A 12 2.132 -8.682 2.982 1.00 1.32 H new ATOM 171 N GLY A 13 1.570 -5.806 6.446 1.00 2.07 N ATOM 172 CA GLY A 13 2.161 -4.834 7.354 1.00 2.67 C ATOM 173 C GLY A 13 2.976 -3.766 6.645 1.00 2.12 C ATOM 174 O GLY A 13 3.084 -3.773 5.421 1.00 1.94 O ATOM 0 H GLY A 13 0.577 -5.982 6.600 1.00 2.07 H new ATOM 0 HA2 GLY A 13 1.368 -4.355 7.928 1.00 2.67 H new ATOM 0 HA3 GLY A 13 2.800 -5.355 8.067 1.00 2.67 H new ATOM 178 N PRO A 14 3.561 -2.820 7.399 1.00 2.13 N ATOM 179 CA PRO A 14 4.374 -1.746 6.830 1.00 2.09 C ATOM 180 C PRO A 14 5.813 -2.184 6.572 1.00 2.16 C ATOM 181 O PRO A 14 6.757 -1.593 7.097 1.00 2.62 O ATOM 182 CB PRO A 14 4.326 -0.679 7.920 1.00 2.47 C ATOM 183 CG PRO A 14 4.224 -1.451 9.193 1.00 2.68 C ATOM 184 CD PRO A 14 3.467 -2.716 8.869 1.00 2.57 C ATOM 0 HA PRO A 14 4.005 -1.412 5.860 1.00 2.09 H new ATOM 0 HB2 PRO A 14 5.220 -0.055 7.905 1.00 2.47 H new ATOM 0 HB3 PRO A 14 3.471 -0.015 7.789 1.00 2.47 H new ATOM 0 HG2 PRO A 14 5.214 -1.682 9.587 1.00 2.68 H new ATOM 0 HG3 PRO A 14 3.704 -0.873 9.957 1.00 2.68 H new ATOM 0 HD2 PRO A 14 3.909 -3.583 9.360 1.00 2.57 H new ATOM 0 HD3 PRO A 14 2.430 -2.657 9.200 1.00 2.57 H new ATOM 192 N ASN A 15 5.974 -3.226 5.761 1.00 1.89 N ATOM 193 CA ASN A 15 7.300 -3.744 5.440 1.00 2.09 C ATOM 194 C ASN A 15 7.466 -3.944 3.936 1.00 1.59 C ATOM 195 O ASN A 15 8.420 -3.449 3.338 1.00 1.59 O ATOM 196 CB ASN A 15 7.542 -5.065 6.171 1.00 2.59 C ATOM 197 CG ASN A 15 7.458 -4.917 7.677 1.00 2.94 C ATOM 198 OD1 ASN A 15 6.387 -5.059 8.269 1.00 3.03 O ATOM 199 ND2 ASN A 15 8.591 -4.629 8.308 1.00 3.74 N ATOM 0 H ASN A 15 5.205 -3.727 5.315 1.00 1.89 H new ATOM 0 HA ASN A 15 8.036 -3.010 5.769 1.00 2.09 H new ATOM 0 HB2 ASN A 15 6.808 -5.800 5.840 1.00 2.59 H new ATOM 0 HB3 ASN A 15 8.525 -5.452 5.901 1.00 2.59 H new ATOM 0 HD21 ASN A 15 8.596 -4.517 9.322 1.00 3.74 H new ATOM 0 HD22 ASN A 15 9.456 -4.520 7.779 1.00 3.74 H new ATOM 206 N ARG A 16 6.534 -4.675 3.332 1.00 1.32 N ATOM 207 CA ARG A 16 6.580 -4.942 1.898 1.00 0.97 C ATOM 208 C ARG A 16 5.830 -3.864 1.114 1.00 1.13 C ATOM 209 O ARG A 16 4.602 -3.804 1.151 1.00 1.54 O ATOM 210 CB ARG A 16 5.984 -6.320 1.599 1.00 0.97 C ATOM 211 CG ARG A 16 6.911 -7.469 1.958 1.00 1.66 C ATOM 212 CD ARG A 16 6.226 -8.816 1.790 1.00 1.96 C ATOM 213 NE ARG A 16 5.248 -9.067 2.846 1.00 2.70 N ATOM 214 CZ ARG A 16 4.413 -10.105 2.851 1.00 3.42 C ATOM 215 NH1 ARG A 16 4.426 -10.982 1.855 1.00 3.70 N ATOM 216 NH2 ARG A 16 3.561 -10.266 3.855 1.00 4.27 N ATOM 0 H ARG A 16 5.738 -5.093 3.813 1.00 1.32 H new ATOM 0 HA ARG A 16 7.624 -4.928 1.583 1.00 0.97 H new ATOM 0 HB2 ARG A 16 5.050 -6.431 2.150 1.00 0.97 H new ATOM 0 HB3 ARG A 16 5.738 -6.379 0.539 1.00 0.97 H new ATOM 0 HG2 ARG A 16 7.799 -7.431 1.327 1.00 1.66 H new ATOM 0 HG3 ARG A 16 7.247 -7.357 2.989 1.00 1.66 H new ATOM 0 HD2 ARG A 16 5.730 -8.852 0.820 1.00 1.96 H new ATOM 0 HD3 ARG A 16 6.976 -9.607 1.794 1.00 1.96 H new ATOM 0 HE ARG A 16 5.202 -8.409 3.624 1.00 2.70 H new ATOM 0 HH11 ARG A 16 5.078 -10.863 1.080 1.00 3.70 H new ATOM 0 HH12 ARG A 16 3.784 -11.775 1.865 1.00 3.70 H new ATOM 0 HH21 ARG A 16 3.545 -9.595 4.623 1.00 4.27 H new ATOM 0 HH22 ARG A 16 2.922 -11.061 3.859 1.00 4.27 H new ATOM 230 N PRO A 17 6.564 -2.996 0.389 1.00 1.34 N ATOM 231 CA PRO A 17 5.961 -1.919 -0.401 1.00 1.75 C ATOM 232 C PRO A 17 5.377 -2.419 -1.718 1.00 1.40 C ATOM 233 O PRO A 17 5.809 -3.439 -2.254 1.00 1.74 O ATOM 234 CB PRO A 17 7.139 -0.983 -0.659 1.00 2.56 C ATOM 235 CG PRO A 17 8.326 -1.881 -0.691 1.00 2.62 C ATOM 236 CD PRO A 17 8.038 -2.991 0.286 1.00 1.72 C ATOM 0 HA PRO A 17 5.124 -1.449 0.115 1.00 1.75 H new ATOM 0 HB2 PRO A 17 7.021 -0.446 -1.600 1.00 2.56 H new ATOM 0 HB3 PRO A 17 7.230 -0.233 0.126 1.00 2.56 H new ATOM 0 HG2 PRO A 17 8.488 -2.277 -1.694 1.00 2.62 H new ATOM 0 HG3 PRO A 17 9.231 -1.341 -0.411 1.00 2.62 H new ATOM 0 HD2 PRO A 17 8.417 -3.948 -0.073 1.00 1.72 H new ATOM 0 HD3 PRO A 17 8.506 -2.805 1.253 1.00 1.72 H new ATOM 244 N CYS A 18 4.396 -1.687 -2.238 1.00 1.44 N ATOM 245 CA CYS A 18 3.747 -2.049 -3.493 1.00 1.36 C ATOM 246 C CYS A 18 3.875 -0.925 -4.516 1.00 1.33 C ATOM 247 O CYS A 18 4.381 0.153 -4.210 1.00 2.27 O ATOM 248 CB CYS A 18 2.269 -2.363 -3.255 1.00 2.19 C ATOM 249 SG CYS A 18 1.973 -3.755 -2.116 1.00 2.85 S ATOM 0 H CYS A 18 4.032 -0.837 -1.807 1.00 1.44 H new ATOM 0 HA CYS A 18 4.244 -2.936 -3.886 1.00 1.36 H new ATOM 0 HB2 CYS A 18 1.780 -1.473 -2.858 1.00 2.19 H new ATOM 0 HB3 CYS A 18 1.798 -2.585 -4.212 1.00 2.19 H new ATOM 254 N ARG A 19 3.409 -1.190 -5.732 1.00 0.99 N ATOM 255 CA ARG A 19 3.464 -0.203 -6.805 1.00 1.62 C ATOM 256 C ARG A 19 2.189 0.634 -6.837 1.00 1.24 C ATOM 257 O ARG A 19 1.083 0.095 -6.879 1.00 1.80 O ATOM 258 CB ARG A 19 3.665 -0.896 -8.154 1.00 2.73 C ATOM 259 CG ARG A 19 4.962 -1.684 -8.247 1.00 3.50 C ATOM 260 CD ARG A 19 6.174 -0.783 -8.072 1.00 4.02 C ATOM 261 NE ARG A 19 7.428 -1.528 -8.162 1.00 4.81 N ATOM 262 CZ ARG A 19 8.628 -0.955 -8.219 1.00 5.57 C ATOM 263 NH1 ARG A 19 8.742 0.367 -8.197 1.00 5.63 N ATOM 264 NH2 ARG A 19 9.718 -1.707 -8.299 1.00 6.47 N ATOM 0 H ARG A 19 2.989 -2.080 -5.999 1.00 0.99 H new ATOM 0 HA ARG A 19 4.309 0.458 -6.614 1.00 1.62 H new ATOM 0 HB2 ARG A 19 2.827 -1.569 -8.336 1.00 2.73 H new ATOM 0 HB3 ARG A 19 3.648 -0.146 -8.944 1.00 2.73 H new ATOM 0 HG2 ARG A 19 4.972 -2.462 -7.484 1.00 3.50 H new ATOM 0 HG3 ARG A 19 5.016 -2.185 -9.213 1.00 3.50 H new ATOM 0 HD2 ARG A 19 6.160 -0.004 -8.834 1.00 4.02 H new ATOM 0 HD3 ARG A 19 6.118 -0.284 -7.105 1.00 4.02 H new ATOM 0 HE ARG A 19 7.381 -2.547 -8.182 1.00 4.81 H new ATOM 0 HH11 ARG A 19 7.907 0.950 -8.136 1.00 5.63 H new ATOM 0 HH12 ARG A 19 9.664 0.800 -8.241 1.00 5.63 H new ATOM 0 HH21 ARG A 19 9.636 -2.724 -8.317 1.00 6.47 H new ATOM 0 HH22 ARG A 19 10.638 -1.269 -8.343 1.00 6.47 H new ATOM 278 N ASP A 20 2.351 1.952 -6.820 1.00 0.93 N ATOM 279 CA ASP A 20 1.212 2.863 -6.845 1.00 1.08 C ATOM 280 C ASP A 20 0.827 3.214 -8.278 1.00 0.84 C ATOM 281 O ASP A 20 1.680 3.580 -9.088 1.00 1.04 O ATOM 282 CB ASP A 20 1.532 4.137 -6.062 1.00 2.00 C ATOM 283 CG ASP A 20 1.852 3.856 -4.607 1.00 2.82 C ATOM 284 OD1 ASP A 20 0.913 3.855 -3.783 1.00 3.46 O ATOM 285 OD2 ASP A 20 3.041 3.637 -4.291 1.00 3.19 O ATOM 0 H ASP A 20 3.260 2.414 -6.789 1.00 0.93 H new ATOM 0 HA ASP A 20 0.367 2.360 -6.375 1.00 1.08 H new ATOM 0 HB2 ASP A 20 2.379 4.643 -6.526 1.00 2.00 H new ATOM 0 HB3 ASP A 20 0.683 4.818 -6.119 1.00 2.00 H new ATOM 290 N THR A 21 -0.461 3.102 -8.584 1.00 0.99 N ATOM 291 CA THR A 21 -0.959 3.408 -9.919 1.00 1.20 C ATOM 292 C THR A 21 -1.828 4.663 -9.913 1.00 1.03 C ATOM 293 O THR A 21 -1.926 5.364 -10.920 1.00 1.48 O ATOM 294 CB THR A 21 -1.776 2.233 -10.495 1.00 1.78 C ATOM 295 OG1 THR A 21 -0.997 1.032 -10.461 1.00 2.48 O ATOM 296 CG2 THR A 21 -2.206 2.520 -11.926 1.00 2.19 C ATOM 0 H THR A 21 -1.179 2.801 -7.925 1.00 0.99 H new ATOM 0 HA THR A 21 -0.086 3.580 -10.549 1.00 1.20 H new ATOM 0 HB THR A 21 -2.668 2.107 -9.882 1.00 1.78 H new ATOM 0 HG1 THR A 21 -1.523 0.290 -10.827 1.00 2.48 H new ATOM 0 HG21 THR A 21 -2.780 1.677 -12.309 1.00 2.19 H new ATOM 0 HG22 THR A 21 -2.823 3.419 -11.947 1.00 2.19 H new ATOM 0 HG23 THR A 21 -1.324 2.671 -12.548 1.00 2.19 H new ATOM 304 N GLY A 22 -2.457 4.940 -8.775 1.00 0.81 N ATOM 305 CA GLY A 22 -3.310 6.111 -8.668 1.00 0.92 C ATOM 306 C GLY A 22 -3.055 6.902 -7.400 1.00 0.88 C ATOM 307 O GLY A 22 -1.910 7.063 -6.979 1.00 1.14 O ATOM 0 H GLY A 22 -2.392 4.377 -7.927 1.00 0.81 H new ATOM 0 HA2 GLY A 22 -3.148 6.755 -9.533 1.00 0.92 H new ATOM 0 HA3 GLY A 22 -4.354 5.799 -8.694 1.00 0.92 H new ATOM 311 N PHE A 23 -4.127 7.397 -6.791 1.00 1.07 N ATOM 312 CA PHE A 23 -4.016 8.180 -5.558 1.00 1.36 C ATOM 313 C PHE A 23 -4.088 7.276 -4.332 1.00 1.25 C ATOM 314 O PHE A 23 -5.172 6.879 -3.903 1.00 1.95 O ATOM 315 CB PHE A 23 -5.123 9.237 -5.496 1.00 1.93 C ATOM 316 CG PHE A 23 -6.378 8.799 -6.183 1.00 2.13 C ATOM 317 CD1 PHE A 23 -7.315 8.027 -5.519 1.00 2.69 C ATOM 318 CD2 PHE A 23 -6.602 9.130 -7.509 1.00 2.21 C ATOM 319 CE1 PHE A 23 -8.456 7.598 -6.164 1.00 3.30 C ATOM 320 CE2 PHE A 23 -7.736 8.700 -8.160 1.00 2.67 C ATOM 321 CZ PHE A 23 -8.664 7.933 -7.486 1.00 3.20 C ATOM 0 H PHE A 23 -5.082 7.272 -7.127 1.00 1.07 H new ATOM 0 HA PHE A 23 -3.048 8.681 -5.561 1.00 1.36 H new ATOM 0 HB2 PHE A 23 -5.345 9.464 -4.453 1.00 1.93 H new ATOM 0 HB3 PHE A 23 -4.765 10.159 -5.954 1.00 1.93 H new ATOM 0 HD1 PHE A 23 -7.151 7.758 -4.486 1.00 2.69 H new ATOM 0 HD2 PHE A 23 -5.879 9.732 -8.038 1.00 2.21 H new ATOM 0 HE1 PHE A 23 -9.185 7.001 -5.636 1.00 3.30 H new ATOM 0 HE2 PHE A 23 -7.899 8.962 -9.195 1.00 2.67 H new ATOM 0 HZ PHE A 23 -9.555 7.594 -7.994 1.00 3.20 H new HETATM 331 N SME A 24 -2.926 6.957 -3.771 1.00 0.96 N HETATM 332 CA SME A 24 -2.856 6.099 -2.594 1.00 1.11 C HETATM 333 CB SME A 24 -3.610 6.737 -1.425 1.00 1.40 C HETATM 334 CG SME A 24 -3.186 8.168 -1.136 1.00 2.37 C HETATM 335 S SME A 24 -3.950 8.834 0.357 1.00 2.88 S HETATM 336 OE SME A 24 -3.598 10.204 0.515 1.00 3.85 O HETATM 337 CE SME A 24 -3.277 7.808 1.656 1.00 3.50 C HETATM 338 C SME A 24 -3.428 4.717 -2.895 1.00 0.98 C HETATM 339 O SME A 24 -4.579 4.424 -2.568 1.00 1.11 O HETATM 0 HG3 SME A 24 -2.102 8.207 -1.033 1.00 2.37 H new HETATM 0 HG2 SME A 24 -3.448 8.799 -1.985 1.00 2.37 H new HETATM 0 HE3 SME A 24 -3.874 7.927 2.560 1.00 3.50 H new HETATM 0 HE2 SME A 24 -3.298 6.764 1.343 1.00 3.50 H new HETATM 0 HE1 SME A 24 -2.248 8.106 1.859 1.00 3.50 H new HETATM 0 HB3 SME A 24 -4.678 6.720 -1.640 1.00 1.40 H new HETATM 0 HB2 SME A 24 -3.455 6.133 -0.531 1.00 1.40 H new HETATM 0 HA SME A 24 -1.808 5.985 -2.319 1.00 1.11 H new ATOM 349 N SER A 25 -2.616 3.872 -3.521 1.00 0.83 N ATOM 350 CA SER A 25 -3.033 2.521 -3.873 1.00 0.83 C ATOM 351 C SER A 25 -1.834 1.582 -3.875 1.00 0.74 C ATOM 352 O SER A 25 -0.991 1.640 -4.769 1.00 1.06 O ATOM 353 CB SER A 25 -3.709 2.513 -5.246 1.00 0.96 C ATOM 354 OG SER A 25 -2.828 2.982 -6.252 1.00 1.72 O ATOM 0 H SER A 25 -1.661 4.101 -3.796 1.00 0.83 H new ATOM 0 HA SER A 25 -3.749 2.175 -3.128 1.00 0.83 H new ATOM 0 HB2 SER A 25 -4.036 1.502 -5.488 1.00 0.96 H new ATOM 0 HB3 SER A 25 -4.601 3.139 -5.219 1.00 0.96 H new ATOM 0 HG SER A 25 -1.916 2.685 -6.052 1.00 1.72 H new ATOM 360 N CYS A 26 -1.764 0.719 -2.871 1.00 0.57 N ATOM 361 CA CYS A 26 -0.657 -0.223 -2.757 1.00 0.56 C ATOM 362 C CYS A 26 -1.099 -1.636 -3.131 1.00 0.52 C ATOM 363 O CYS A 26 -1.837 -2.287 -2.395 1.00 0.76 O ATOM 364 CB CYS A 26 -0.084 -0.194 -1.336 1.00 0.82 C ATOM 365 SG CYS A 26 -1.217 -0.806 -0.045 1.00 1.98 S ATOM 0 H CYS A 26 -2.457 0.651 -2.126 1.00 0.57 H new ATOM 0 HA CYS A 26 0.123 0.078 -3.456 1.00 0.56 H new ATOM 0 HB2 CYS A 26 0.827 -0.792 -1.314 1.00 0.82 H new ATOM 0 HB3 CYS A 26 0.201 0.830 -1.095 1.00 0.82 H new ATOM 370 N ASP A 27 -0.642 -2.099 -4.290 1.00 0.57 N ATOM 371 CA ASP A 27 -0.986 -3.433 -4.769 1.00 0.82 C ATOM 372 C ASP A 27 0.259 -4.188 -5.223 1.00 1.04 C ATOM 373 O ASP A 27 0.832 -3.887 -6.270 1.00 1.17 O ATOM 374 CB ASP A 27 -1.990 -3.340 -5.919 1.00 1.01 C ATOM 375 CG ASP A 27 -2.428 -4.703 -6.418 1.00 1.35 C ATOM 376 OD1 ASP A 27 -3.424 -5.237 -5.887 1.00 2.01 O ATOM 377 OD2 ASP A 27 -1.775 -5.236 -7.340 1.00 1.82 O ATOM 0 H ASP A 27 -0.033 -1.571 -4.915 1.00 0.57 H new ATOM 0 HA ASP A 27 -1.439 -3.983 -3.944 1.00 0.82 H new ATOM 0 HB2 ASP A 27 -2.864 -2.779 -5.589 1.00 1.01 H new ATOM 0 HB3 ASP A 27 -1.544 -2.781 -6.742 1.00 1.01 H new ATOM 382 N CYS A 28 0.673 -5.170 -4.428 1.00 1.41 N ATOM 383 CA CYS A 28 1.852 -5.968 -4.748 1.00 1.76 C ATOM 384 C CYS A 28 1.472 -7.186 -5.583 1.00 2.29 C ATOM 385 O CYS A 28 1.470 -7.073 -6.827 1.00 2.84 O ATOM 386 CB CYS A 28 2.558 -6.416 -3.466 1.00 2.09 C ATOM 387 SG CYS A 28 3.433 -5.084 -2.583 1.00 2.38 S ATOM 388 OXT CYS A 28 1.181 -8.245 -4.987 1.00 2.62 O ATOM 0 H CYS A 28 0.210 -5.432 -3.558 1.00 1.41 H new ATOM 0 HA CYS A 28 2.533 -5.346 -5.330 1.00 1.76 H new ATOM 0 HB2 CYS A 28 1.821 -6.857 -2.795 1.00 2.09 H new ATOM 0 HB3 CYS A 28 3.272 -7.201 -3.715 1.00 2.09 H new TER 393 CYS A 28