USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 263 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 Set 1.1: A 16 SER OG : rot -35:sc= 1.17 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 146:sc= 1.16 (180deg=0.196) USER MOD Set 2.1: A 1 CYS N :NH3+ 156:sc= 0.105 (180deg=-0.128) USER MOD Set 2.2: A 1 CYS SG : rot -20:sc= 0.325 USER MOD Set 2.3: A 12 ASN : amide:sc= 0.211 X(o=0.64,f=0.41) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 162:sc= 1.56 (180deg=1.43) USER MOD Single : A 8 THR OG1 : rot -83:sc= 1.28 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot -40:sc= 1.08 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.104 -2.796 -7.644 1.00 0.00 N ATOM 2 CA CYS A 1 -0.170 -3.588 -8.865 1.00 0.00 C ATOM 3 C CYS A 1 0.969 -4.627 -9.108 1.00 0.00 C ATOM 4 O CYS A 1 2.130 -4.262 -9.332 1.00 0.00 O ATOM 5 CB CYS A 1 -0.327 -2.603 -10.043 1.00 0.00 C ATOM 6 SG CYS A 1 -1.757 -1.490 -9.795 1.00 0.00 S ATOM 0 H1 CYS A 1 -0.393 -1.884 -7.703 1.00 0.00 H new ATOM 0 H2 CYS A 1 -0.229 -3.319 -6.809 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.127 -2.628 -7.562 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.090 -4.162 -8.758 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.582 -2.012 -10.149 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.454 -3.160 -10.971 1.00 0.00 H new ATOM 0 HG CYS A 1 -2.572 -2.017 -8.930 1.00 0.00 H new ATOM 13 N ALA A 2 0.639 -5.933 -9.079 1.00 0.00 N ATOM 14 CA ALA A 2 1.655 -7.017 -9.211 1.00 0.00 C ATOM 15 C ALA A 2 1.922 -7.414 -10.706 1.00 0.00 C ATOM 16 O ALA A 2 1.477 -8.461 -11.202 1.00 0.00 O ATOM 17 CB ALA A 2 1.127 -8.181 -8.346 1.00 0.00 C ATOM 0 H ALA A 2 -0.317 -6.271 -8.966 1.00 0.00 H new ATOM 0 HA ALA A 2 2.636 -6.695 -8.862 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.825 -9.017 -8.395 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.029 -7.850 -7.312 1.00 0.00 H new ATOM 0 HB3 ALA A 2 0.154 -8.499 -8.719 1.00 0.00 H new ATOM 23 N LYS A 3 2.675 -6.538 -11.411 1.00 0.00 N ATOM 24 CA LYS A 3 3.011 -6.638 -12.869 1.00 0.00 C ATOM 25 C LYS A 3 1.735 -6.456 -13.773 1.00 0.00 C ATOM 26 O LYS A 3 1.522 -5.370 -14.313 1.00 0.00 O ATOM 27 CB LYS A 3 3.824 -7.952 -13.106 1.00 0.00 C ATOM 28 CG LYS A 3 4.441 -8.073 -14.521 1.00 0.00 C ATOM 29 CD LYS A 3 5.230 -9.385 -14.715 1.00 0.00 C ATOM 30 CE LYS A 3 5.806 -9.519 -16.138 1.00 0.00 C ATOM 31 NZ LYS A 3 6.548 -10.804 -16.263 1.00 0.00 N ATOM 0 H LYS A 3 3.084 -5.711 -10.975 1.00 0.00 H new ATOM 0 HA LYS A 3 3.655 -5.814 -13.177 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.624 -8.009 -12.368 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.170 -8.806 -12.933 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.647 -8.018 -15.265 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.103 -7.226 -14.698 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.044 -9.427 -13.991 1.00 0.00 H new ATOM 0 HD3 LYS A 3 4.576 -10.233 -14.509 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.000 -9.481 -16.871 1.00 0.00 H new ATOM 0 HE3 LYS A 3 6.471 -8.682 -16.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.935 -10.890 -17.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.327 -10.824 -15.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.902 -11.597 -16.078 1.00 0.00 H new ATOM 45 N VAL A 4 0.900 -7.497 -13.924 1.00 0.00 N ATOM 46 CA VAL A 4 -0.467 -7.376 -14.520 1.00 0.00 C ATOM 47 C VAL A 4 -1.426 -8.031 -13.470 1.00 0.00 C ATOM 48 O VAL A 4 -1.649 -9.246 -13.491 1.00 0.00 O ATOM 49 CB VAL A 4 -0.525 -8.043 -15.944 1.00 0.00 C ATOM 50 CG1 VAL A 4 -1.943 -8.037 -16.565 1.00 0.00 C ATOM 51 CG2 VAL A 4 0.411 -7.375 -16.980 1.00 0.00 C ATOM 0 H VAL A 4 1.139 -8.448 -13.642 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.763 -6.343 -14.704 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.199 -9.064 -15.747 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.913 -8.511 -17.546 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.626 -8.586 -15.917 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.290 -7.009 -16.670 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.318 -7.887 -17.938 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.133 -6.328 -17.100 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.442 -7.439 -16.633 1.00 0.00 H new ATOM 61 N LYS A 5 -1.908 -7.230 -12.502 1.00 0.00 N ATOM 62 CA LYS A 5 -2.800 -7.663 -11.381 1.00 0.00 C ATOM 63 C LYS A 5 -3.036 -6.354 -10.566 1.00 0.00 C ATOM 64 O LYS A 5 -2.313 -6.067 -9.604 1.00 0.00 O ATOM 65 CB LYS A 5 -2.175 -8.788 -10.490 1.00 0.00 C ATOM 66 CG LYS A 5 -2.709 -10.223 -10.716 1.00 0.00 C ATOM 67 CD LYS A 5 -1.718 -11.314 -10.229 1.00 0.00 C ATOM 68 CE LYS A 5 -0.789 -11.930 -11.300 1.00 0.00 C ATOM 69 NZ LYS A 5 0.044 -10.916 -12.005 1.00 0.00 N ATOM 0 H LYS A 5 -1.689 -6.234 -12.466 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.721 -8.110 -11.755 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.098 -8.795 -10.655 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.336 -8.525 -9.445 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.658 -10.340 -10.192 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.910 -10.368 -11.777 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.096 -10.884 -9.444 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.294 -12.119 -9.773 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -0.135 -12.663 -10.827 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.393 -12.467 -12.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.842 -11.389 -12.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -0.535 -10.425 -12.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.407 -10.226 -11.317 1.00 0.00 H new ATOM 83 N GLY A 6 -3.978 -5.510 -11.017 1.00 0.00 N ATOM 84 CA GLY A 6 -3.994 -4.085 -10.605 1.00 0.00 C ATOM 85 C GLY A 6 -5.312 -3.341 -10.899 1.00 0.00 C ATOM 86 O GLY A 6 -6.403 -3.912 -10.787 1.00 0.00 O ATOM 0 H GLY A 6 -4.728 -5.776 -11.655 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.792 -4.028 -9.535 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.180 -3.566 -11.111 1.00 0.00 H new ATOM 90 N ILE A 7 -5.208 -2.065 -11.313 1.00 0.00 N ATOM 91 CA ILE A 7 -6.394 -1.189 -11.597 1.00 0.00 C ATOM 92 C ILE A 7 -7.071 -1.672 -12.935 1.00 0.00 C ATOM 93 O ILE A 7 -6.640 -1.326 -14.040 1.00 0.00 O ATOM 94 CB ILE A 7 -5.946 0.324 -11.672 1.00 0.00 C ATOM 95 CG1 ILE A 7 -5.118 0.844 -10.450 1.00 0.00 C ATOM 96 CG2 ILE A 7 -7.188 1.245 -11.823 1.00 0.00 C ATOM 97 CD1 ILE A 7 -5.714 0.680 -9.039 1.00 0.00 C ATOM 0 H ILE A 7 -4.312 -1.601 -11.464 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.126 -1.266 -10.793 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.288 0.363 -12.540 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -4.153 0.338 -10.464 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.924 1.905 -10.607 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -6.866 2.285 -11.874 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -7.724 0.986 -12.736 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -7.847 1.111 -10.965 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.022 1.088 -8.302 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.663 1.213 -8.981 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.879 -0.378 -8.834 1.00 0.00 H new ATOM 109 N THR A 8 -8.086 -2.544 -12.807 1.00 0.00 N ATOM 110 CA THR A 8 -8.534 -3.432 -13.929 1.00 0.00 C ATOM 111 C THR A 8 -10.092 -3.583 -13.885 1.00 0.00 C ATOM 112 O THR A 8 -10.785 -2.993 -14.715 1.00 0.00 O ATOM 113 CB THR A 8 -7.790 -4.822 -13.869 1.00 0.00 C ATOM 114 OG1 THR A 8 -7.768 -5.352 -12.540 1.00 0.00 O ATOM 115 CG2 THR A 8 -6.328 -4.760 -14.338 1.00 0.00 C ATOM 0 H THR A 8 -8.620 -2.663 -11.946 1.00 0.00 H new ATOM 0 HA THR A 8 -8.270 -2.980 -14.885 1.00 0.00 H new ATOM 0 HB THR A 8 -8.362 -5.458 -14.545 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.023 -4.955 -12.042 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.881 -5.752 -14.269 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.292 -4.417 -15.372 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.772 -4.067 -13.706 1.00 0.00 H new ATOM 123 N GLN A 9 -10.648 -4.349 -12.928 1.00 0.00 N ATOM 124 CA GLN A 9 -12.094 -4.329 -12.589 1.00 0.00 C ATOM 125 C GLN A 9 -12.190 -4.586 -11.045 1.00 0.00 C ATOM 126 O GLN A 9 -12.627 -5.634 -10.564 1.00 0.00 O ATOM 127 CB GLN A 9 -12.879 -5.338 -13.486 1.00 0.00 C ATOM 128 CG GLN A 9 -12.462 -6.836 -13.472 1.00 0.00 C ATOM 129 CD GLN A 9 -13.255 -7.710 -14.446 1.00 0.00 C ATOM 130 OE1 GLN A 9 -14.353 -8.175 -14.161 1.00 0.00 O ATOM 131 NE2 GLN A 9 -12.737 -7.970 -15.623 1.00 0.00 N ATOM 0 H GLN A 9 -10.109 -5.004 -12.362 1.00 0.00 H new ATOM 0 HA GLN A 9 -12.570 -3.372 -12.801 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -13.929 -5.285 -13.200 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -12.811 -4.986 -14.515 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -11.402 -6.910 -13.714 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.587 -7.228 -12.463 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.824 -7.590 -15.874 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -13.247 -8.552 -16.287 1.00 0.00 H new ATOM 140 N GLY A 10 -11.658 -3.629 -10.263 1.00 0.00 N ATOM 141 CA GLY A 10 -11.033 -3.953 -8.959 1.00 0.00 C ATOM 142 C GLY A 10 -9.878 -2.978 -8.611 1.00 0.00 C ATOM 143 O GLY A 10 -8.725 -3.365 -8.821 1.00 0.00 O ATOM 0 H GLY A 10 -11.646 -2.638 -10.503 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.789 -3.914 -8.175 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.651 -4.974 -8.983 1.00 0.00 H new ATOM 147 N PRO A 11 -10.104 -1.735 -8.090 1.00 0.00 N ATOM 148 CA PRO A 11 -9.009 -0.766 -7.818 1.00 0.00 C ATOM 149 C PRO A 11 -8.226 -1.084 -6.501 1.00 0.00 C ATOM 150 O PRO A 11 -8.554 -0.612 -5.409 1.00 0.00 O ATOM 151 CB PRO A 11 -9.761 0.582 -7.814 1.00 0.00 C ATOM 152 CG PRO A 11 -11.191 0.243 -7.387 1.00 0.00 C ATOM 153 CD PRO A 11 -11.446 -1.131 -8.006 1.00 0.00 C ATOM 0 HA PRO A 11 -8.205 -0.787 -8.554 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.300 1.288 -7.123 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.744 1.045 -8.801 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -11.288 0.216 -6.302 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -11.903 0.984 -7.752 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -12.116 -1.730 -7.389 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -11.909 -1.047 -8.989 1.00 0.00 H new ATOM 161 N ASN A 12 -7.173 -1.904 -6.641 1.00 0.00 N ATOM 162 CA ASN A 12 -6.378 -2.420 -5.481 1.00 0.00 C ATOM 163 C ASN A 12 -5.594 -1.355 -4.624 1.00 0.00 C ATOM 164 O ASN A 12 -5.414 -1.568 -3.422 1.00 0.00 O ATOM 165 CB ASN A 12 -5.418 -3.512 -6.048 1.00 0.00 C ATOM 166 CG ASN A 12 -4.183 -3.070 -6.861 1.00 0.00 C ATOM 167 OD1 ASN A 12 -4.230 -2.196 -7.720 1.00 0.00 O ATOM 168 ND2 ASN A 12 -3.038 -3.656 -6.613 1.00 0.00 N ATOM 0 H ASN A 12 -6.839 -2.234 -7.546 1.00 0.00 H new ATOM 0 HA ASN A 12 -7.090 -2.812 -4.755 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -5.063 -4.108 -5.207 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.009 -4.174 -6.680 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.203 -3.383 -7.131 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.982 -4.385 -5.902 1.00 0.00 H new ATOM 175 N GLU A 13 -5.156 -0.221 -5.201 1.00 0.00 N ATOM 176 CA GLU A 13 -4.527 0.902 -4.440 1.00 0.00 C ATOM 177 C GLU A 13 -5.638 1.787 -3.789 1.00 0.00 C ATOM 178 O GLU A 13 -5.917 2.919 -4.193 1.00 0.00 O ATOM 179 CB GLU A 13 -3.598 1.702 -5.401 1.00 0.00 C ATOM 180 CG GLU A 13 -2.496 0.895 -6.133 1.00 0.00 C ATOM 181 CD GLU A 13 -1.498 0.147 -5.249 1.00 0.00 C ATOM 182 OE1 GLU A 13 -0.492 0.653 -4.761 1.00 0.00 O ATOM 183 OE2 GLU A 13 -1.857 -1.154 -5.075 1.00 0.00 O ATOM 0 H GLU A 13 -5.222 -0.046 -6.204 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.911 0.524 -3.624 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -4.221 2.186 -6.153 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.116 2.494 -4.828 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.981 0.171 -6.788 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.939 1.580 -6.772 1.00 0.00 H new ATOM 191 N SER A 14 -6.200 1.252 -2.694 1.00 0.00 N ATOM 192 CA SER A 14 -7.108 2.002 -1.782 1.00 0.00 C ATOM 193 C SER A 14 -6.606 2.154 -0.281 1.00 0.00 C ATOM 194 O SER A 14 -7.450 2.013 0.616 1.00 0.00 O ATOM 195 CB SER A 14 -8.456 1.238 -1.904 1.00 0.00 C ATOM 196 OG SER A 14 -9.450 1.846 -1.081 1.00 0.00 O ATOM 0 H SER A 14 -6.044 0.286 -2.407 1.00 0.00 H new ATOM 0 HA SER A 14 -7.176 3.049 -2.077 1.00 0.00 H new ATOM 0 HB2 SER A 14 -8.787 1.235 -2.943 1.00 0.00 H new ATOM 0 HB3 SER A 14 -8.319 0.197 -1.611 1.00 0.00 H new ATOM 0 HG SER A 14 -9.050 2.110 -0.226 1.00 0.00 H new ATOM 202 N PRO A 15 -5.338 2.532 0.088 1.00 0.00 N ATOM 203 CA PRO A 15 -4.195 2.728 -0.842 1.00 0.00 C ATOM 204 C PRO A 15 -3.308 1.431 -1.034 1.00 0.00 C ATOM 205 O PRO A 15 -3.740 0.293 -0.851 1.00 0.00 O ATOM 206 CB PRO A 15 -3.509 3.919 -0.137 1.00 0.00 C ATOM 207 CG PRO A 15 -3.560 3.481 1.315 1.00 0.00 C ATOM 208 CD PRO A 15 -5.005 2.975 1.463 1.00 0.00 C ATOM 0 HA PRO A 15 -4.450 2.923 -1.884 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.487 4.068 -0.485 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.042 4.856 -0.302 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.833 2.698 1.528 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.348 4.306 1.995 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -5.076 2.157 2.180 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.676 3.761 1.809 1.00 0.00 H new ATOM 216 N SER A 16 -2.062 1.703 -1.423 1.00 0.00 N ATOM 217 CA SER A 16 -0.830 0.850 -1.301 1.00 0.00 C ATOM 218 C SER A 16 -0.871 -0.704 -1.021 1.00 0.00 C ATOM 219 O SER A 16 0.025 -1.227 -0.348 1.00 0.00 O ATOM 220 CB SER A 16 -0.038 1.608 -0.188 1.00 0.00 C ATOM 221 OG SER A 16 1.256 1.038 0.003 1.00 0.00 O ATOM 0 H SER A 16 -1.847 2.594 -1.871 1.00 0.00 H new ATOM 0 HA SER A 16 -0.410 0.765 -2.303 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.061 2.659 -0.460 1.00 0.00 H new ATOM 0 HB3 SER A 16 -0.596 1.572 0.748 1.00 0.00 H new ATOM 0 HG SER A 16 1.209 0.068 -0.128 1.00 0.00 H new ATOM 227 N ALA A 17 -1.738 -1.477 -1.692 1.00 0.00 N ATOM 228 CA ALA A 17 -1.584 -2.955 -1.796 1.00 0.00 C ATOM 229 C ALA A 17 -0.481 -3.337 -2.840 1.00 0.00 C ATOM 230 O ALA A 17 -0.295 -2.635 -3.840 1.00 0.00 O ATOM 231 CB ALA A 17 -2.962 -3.516 -2.187 1.00 0.00 C ATOM 0 H ALA A 17 -2.559 -1.112 -2.175 1.00 0.00 H new ATOM 0 HA ALA A 17 -1.256 -3.382 -0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.901 -4.601 -2.276 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.692 -3.255 -1.421 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.271 -3.090 -3.142 1.00 0.00 H new ATOM 237 N PHE A 18 0.328 -4.382 -2.554 1.00 0.00 N ATOM 238 CA PHE A 18 1.665 -4.647 -3.208 1.00 0.00 C ATOM 239 C PHE A 18 2.768 -3.590 -2.823 1.00 0.00 C ATOM 240 O PHE A 18 3.872 -3.986 -2.435 1.00 0.00 O ATOM 241 CB PHE A 18 1.514 -4.801 -4.759 1.00 0.00 C ATOM 242 CG PHE A 18 2.726 -5.412 -5.482 1.00 0.00 C ATOM 243 CD1 PHE A 18 2.986 -6.783 -5.390 1.00 0.00 C ATOM 244 CD2 PHE A 18 3.574 -4.603 -6.246 1.00 0.00 C ATOM 245 CE1 PHE A 18 4.079 -7.338 -6.052 1.00 0.00 C ATOM 246 CE2 PHE A 18 4.665 -5.159 -6.910 1.00 0.00 C ATOM 247 CZ PHE A 18 4.917 -6.526 -6.812 1.00 0.00 C ATOM 0 H PHE A 18 0.083 -5.084 -1.856 1.00 0.00 H new ATOM 0 HA PHE A 18 2.022 -5.597 -2.810 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.641 -5.421 -4.962 1.00 0.00 H new ATOM 0 HB3 PHE A 18 1.314 -3.819 -5.187 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.336 -7.415 -4.803 1.00 0.00 H new ATOM 0 HD2 PHE A 18 3.382 -3.543 -6.321 1.00 0.00 H new ATOM 0 HE1 PHE A 18 4.276 -8.397 -5.976 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.315 -4.531 -7.501 1.00 0.00 H new ATOM 0 HZ PHE A 18 5.764 -6.956 -7.326 1.00 0.00 H new ATOM 257 N LEU A 19 2.482 -2.278 -2.878 1.00 0.00 N ATOM 258 CA LEU A 19 3.391 -1.206 -2.375 1.00 0.00 C ATOM 259 C LEU A 19 3.691 -1.228 -0.830 1.00 0.00 C ATOM 260 O LEU A 19 4.714 -0.673 -0.428 1.00 0.00 O ATOM 261 CB LEU A 19 2.743 0.148 -2.805 1.00 0.00 C ATOM 262 CG LEU A 19 3.131 0.754 -4.182 1.00 0.00 C ATOM 263 CD1 LEU A 19 4.582 1.267 -4.205 1.00 0.00 C ATOM 264 CD2 LEU A 19 2.861 -0.179 -5.377 1.00 0.00 C ATOM 0 H LEU A 19 1.613 -1.918 -3.272 1.00 0.00 H new ATOM 0 HA LEU A 19 4.377 -1.366 -2.812 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.661 0.015 -2.795 1.00 0.00 H new ATOM 0 HB3 LEU A 19 2.981 0.887 -2.039 1.00 0.00 H new ATOM 0 HG LEU A 19 2.464 1.607 -4.305 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.806 1.681 -5.188 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.706 2.041 -3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.263 0.442 -3.995 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.159 0.317 -6.301 1.00 0.00 H new ATOM 0 HD22 LEU A 19 3.435 -1.098 -5.258 1.00 0.00 H new ATOM 0 HD23 LEU A 19 1.798 -0.418 -5.419 1.00 0.00 H new ATOM 276 N GLU A 20 2.874 -1.849 0.043 1.00 0.00 N ATOM 277 CA GLU A 20 3.270 -2.215 1.428 1.00 0.00 C ATOM 278 C GLU A 20 4.246 -3.432 1.549 1.00 0.00 C ATOM 279 O GLU A 20 5.133 -3.394 2.409 1.00 0.00 O ATOM 280 CB GLU A 20 1.964 -2.496 2.239 1.00 0.00 C ATOM 281 CG GLU A 20 1.186 -1.270 2.780 1.00 0.00 C ATOM 282 CD GLU A 20 1.941 -0.416 3.794 1.00 0.00 C ATOM 283 OE1 GLU A 20 2.608 0.568 3.485 1.00 0.00 O ATOM 284 OE2 GLU A 20 1.800 -0.873 5.070 1.00 0.00 O ATOM 0 H GLU A 20 1.917 -2.114 -0.188 1.00 0.00 H new ATOM 0 HA GLU A 20 3.836 -1.373 1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.289 -3.070 1.604 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.223 -3.132 3.086 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.903 -0.639 1.937 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.262 -1.621 3.241 1.00 0.00 H new ATOM 292 N ARG A 21 4.123 -4.492 0.726 1.00 0.00 N ATOM 293 CA ARG A 21 5.178 -5.527 0.559 1.00 0.00 C ATOM 294 C ARG A 21 6.547 -4.970 0.033 1.00 0.00 C ATOM 295 O ARG A 21 7.594 -5.377 0.544 1.00 0.00 O ATOM 296 CB ARG A 21 4.632 -6.639 -0.383 1.00 0.00 C ATOM 297 CG ARG A 21 3.464 -7.487 0.187 1.00 0.00 C ATOM 298 CD ARG A 21 3.866 -8.444 1.332 1.00 0.00 C ATOM 299 NE ARG A 21 2.652 -9.009 1.984 1.00 0.00 N ATOM 300 CZ ARG A 21 2.095 -8.571 3.118 1.00 0.00 C ATOM 301 NH1 ARG A 21 2.563 -7.578 3.835 1.00 0.00 N ATOM 302 NH2 ARG A 21 1.017 -9.166 3.540 1.00 0.00 N ATOM 0 H ARG A 21 3.294 -4.660 0.157 1.00 0.00 H new ATOM 0 HA ARG A 21 5.402 -5.928 1.547 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.300 -6.173 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.453 -7.309 -0.638 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.686 -6.814 0.549 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.028 -8.072 -0.623 1.00 0.00 H new ATOM 0 HD2 ARG A 21 4.485 -9.251 0.940 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.467 -7.909 2.068 1.00 0.00 H new ATOM 0 HE ARG A 21 2.205 -9.802 1.524 1.00 0.00 H new ATOM 0 HH11 ARG A 21 3.405 -7.086 3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.085 -7.298 4.691 1.00 0.00 H new ATOM 0 HH21 ARG A 21 0.622 -9.942 3.009 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.567 -8.856 4.402 1.00 0.00 H new ATOM 316 N LEU A 22 6.549 -4.001 -0.901 1.00 0.00 N ATOM 317 CA LEU A 22 7.745 -3.214 -1.262 1.00 0.00 C ATOM 318 C LEU A 22 8.242 -2.247 -0.128 1.00 0.00 C ATOM 319 O LEU A 22 9.457 -2.112 0.022 1.00 0.00 O ATOM 320 CB LEU A 22 7.428 -2.411 -2.560 1.00 0.00 C ATOM 321 CG LEU A 22 7.130 -3.221 -3.855 1.00 0.00 C ATOM 322 CD1 LEU A 22 6.695 -2.282 -4.992 1.00 0.00 C ATOM 323 CD2 LEU A 22 8.335 -4.055 -4.325 1.00 0.00 C ATOM 0 H LEU A 22 5.717 -3.740 -1.430 1.00 0.00 H new ATOM 0 HA LEU A 22 8.564 -3.916 -1.419 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.568 -1.772 -2.358 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.273 -1.753 -2.763 1.00 0.00 H new ATOM 0 HG LEU A 22 6.322 -3.909 -3.606 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.491 -2.867 -5.889 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.794 -1.745 -4.696 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.492 -1.567 -5.198 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.070 -4.599 -5.232 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.177 -3.394 -4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.613 -4.764 -3.545 1.00 0.00 H new ATOM 335 N LYS A 23 7.368 -1.585 0.669 1.00 0.00 N ATOM 336 CA LYS A 23 7.818 -0.611 1.718 1.00 0.00 C ATOM 337 C LYS A 23 8.465 -1.276 2.985 1.00 0.00 C ATOM 338 O LYS A 23 9.466 -0.757 3.485 1.00 0.00 O ATOM 339 CB LYS A 23 6.568 0.241 2.058 1.00 0.00 C ATOM 340 CG LYS A 23 6.823 1.568 2.804 1.00 0.00 C ATOM 341 CD LYS A 23 5.548 2.399 3.100 1.00 0.00 C ATOM 342 CE LYS A 23 4.739 2.932 1.890 1.00 0.00 C ATOM 343 NZ LYS A 23 3.794 1.908 1.359 1.00 0.00 N ATOM 0 H LYS A 23 6.356 -1.699 0.614 1.00 0.00 H new ATOM 0 HA LYS A 23 8.633 0.003 1.334 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.046 0.467 1.128 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.895 -0.367 2.663 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.325 1.349 3.747 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.508 2.176 2.213 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.881 1.786 3.706 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.839 3.253 3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.182 3.820 2.188 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.425 3.237 1.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.935 2.377 1.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.247 1.388 0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.540 1.243 2.118 1.00 0.00 H new ATOM 357 N GLU A 24 7.947 -2.421 3.477 1.00 0.00 N ATOM 358 CA GLU A 24 8.636 -3.267 4.486 1.00 0.00 C ATOM 359 C GLU A 24 9.987 -3.907 3.984 1.00 0.00 C ATOM 360 O GLU A 24 10.953 -3.938 4.751 1.00 0.00 O ATOM 361 CB GLU A 24 7.603 -4.330 4.975 1.00 0.00 C ATOM 362 CG GLU A 24 7.173 -5.453 3.992 1.00 0.00 C ATOM 363 CD GLU A 24 5.867 -6.159 4.348 1.00 0.00 C ATOM 364 OE1 GLU A 24 5.806 -7.285 4.832 1.00 0.00 O ATOM 365 OE2 GLU A 24 4.771 -5.419 4.002 1.00 0.00 O ATOM 0 H GLU A 24 7.040 -2.789 3.189 1.00 0.00 H new ATOM 0 HA GLU A 24 8.962 -2.639 5.315 1.00 0.00 H new ATOM 0 HB2 GLU A 24 8.015 -4.808 5.864 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.703 -3.799 5.286 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.076 -5.024 2.995 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.969 -6.197 3.943 1.00 0.00 H new ATOM 373 N ALA A 25 10.085 -4.353 2.711 1.00 0.00 N ATOM 374 CA ALA A 25 11.360 -4.725 2.055 1.00 0.00 C ATOM 375 C ALA A 25 12.392 -3.549 1.912 1.00 0.00 C ATOM 376 O ALA A 25 13.549 -3.716 2.307 1.00 0.00 O ATOM 377 CB ALA A 25 10.975 -5.313 0.684 1.00 0.00 C ATOM 0 H ALA A 25 9.273 -4.466 2.104 1.00 0.00 H new ATOM 0 HA ALA A 25 11.888 -5.444 2.681 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.877 -5.608 0.148 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.337 -6.185 0.828 1.00 0.00 H new ATOM 0 HB3 ALA A 25 10.438 -4.562 0.104 1.00 0.00 H new ATOM 383 N TYR A 26 11.989 -2.349 1.438 1.00 0.00 N ATOM 384 CA TYR A 26 12.829 -1.120 1.488 1.00 0.00 C ATOM 385 C TYR A 26 13.276 -0.651 2.917 1.00 0.00 C ATOM 386 O TYR A 26 14.361 -0.074 3.025 1.00 0.00 O ATOM 387 CB TYR A 26 12.054 0.017 0.752 1.00 0.00 C ATOM 388 CG TYR A 26 12.527 0.221 -0.697 1.00 0.00 C ATOM 389 CD1 TYR A 26 11.960 -0.507 -1.749 1.00 0.00 C ATOM 390 CD2 TYR A 26 13.570 1.115 -0.966 1.00 0.00 C ATOM 391 CE1 TYR A 26 12.427 -0.337 -3.051 1.00 0.00 C ATOM 392 CE2 TYR A 26 14.033 1.286 -2.269 1.00 0.00 C ATOM 393 CZ TYR A 26 13.459 0.560 -3.309 1.00 0.00 C ATOM 394 OH TYR A 26 13.905 0.726 -4.592 1.00 0.00 O ATOM 0 H TYR A 26 11.075 -2.200 1.010 1.00 0.00 H new ATOM 0 HA TYR A 26 13.770 -1.366 0.996 1.00 0.00 H new ATOM 0 HB2 TYR A 26 10.989 -0.217 0.752 1.00 0.00 H new ATOM 0 HB3 TYR A 26 12.176 0.949 1.304 1.00 0.00 H new ATOM 0 HD1 TYR A 26 11.158 -1.203 -1.551 1.00 0.00 H new ATOM 0 HD2 TYR A 26 14.018 1.675 -0.159 1.00 0.00 H new ATOM 0 HE1 TYR A 26 11.988 -0.902 -3.860 1.00 0.00 H new ATOM 0 HE2 TYR A 26 14.835 1.980 -2.472 1.00 0.00 H new ATOM 0 HH TYR A 26 14.628 1.388 -4.604 1.00 0.00 H new ATOM 404 N ARG A 27 12.522 -0.927 3.998 1.00 0.00 N ATOM 405 CA ARG A 27 13.042 -0.794 5.390 1.00 0.00 C ATOM 406 C ARG A 27 13.991 -1.952 5.887 1.00 0.00 C ATOM 407 O ARG A 27 14.548 -1.821 6.978 1.00 0.00 O ATOM 408 CB ARG A 27 11.792 -0.640 6.312 1.00 0.00 C ATOM 409 CG ARG A 27 11.996 0.331 7.510 1.00 0.00 C ATOM 410 CD ARG A 27 11.716 1.822 7.206 1.00 0.00 C ATOM 411 NE ARG A 27 12.733 2.407 6.289 1.00 0.00 N ATOM 412 CZ ARG A 27 12.579 3.494 5.539 1.00 0.00 C ATOM 413 NH1 ARG A 27 11.521 4.264 5.579 1.00 0.00 N ATOM 414 NH2 ARG A 27 13.545 3.808 4.727 1.00 0.00 N ATOM 0 H ARG A 27 11.554 -1.243 3.944 1.00 0.00 H new ATOM 0 HA ARG A 27 13.699 0.075 5.423 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.954 -0.287 5.712 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.516 -1.622 6.698 1.00 0.00 H new ATOM 0 HG2 ARG A 27 11.347 0.015 8.327 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.023 0.236 7.863 1.00 0.00 H new ATOM 0 HD2 ARG A 27 10.726 1.921 6.760 1.00 0.00 H new ATOM 0 HD3 ARG A 27 11.703 2.386 8.139 1.00 0.00 H new ATOM 0 HE ARG A 27 13.632 1.929 6.231 1.00 0.00 H new ATOM 0 HH11 ARG A 27 10.753 4.043 6.213 1.00 0.00 H new ATOM 0 HH12 ARG A 27 11.465 5.085 4.976 1.00 0.00 H new ATOM 0 HH21 ARG A 27 14.383 3.228 4.682 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.465 4.635 4.135 1.00 0.00 H new ATOM 428 N ARG A 28 14.246 -3.037 5.124 1.00 0.00 N ATOM 429 CA ARG A 28 15.498 -3.824 5.227 1.00 0.00 C ATOM 430 C ARG A 28 16.693 -3.145 4.471 1.00 0.00 C ATOM 431 O ARG A 28 17.791 -3.074 5.024 1.00 0.00 O ATOM 432 CB ARG A 28 15.275 -5.266 4.670 1.00 0.00 C ATOM 433 CG ARG A 28 14.101 -6.096 5.249 1.00 0.00 C ATOM 434 CD ARG A 28 14.212 -6.403 6.757 1.00 0.00 C ATOM 435 NE ARG A 28 12.915 -6.901 7.298 1.00 0.00 N ATOM 436 CZ ARG A 28 11.910 -6.127 7.722 1.00 0.00 C ATOM 437 NH1 ARG A 28 11.922 -4.818 7.651 1.00 0.00 N ATOM 438 NH2 ARG A 28 10.858 -6.705 8.225 1.00 0.00 N ATOM 0 H ARG A 28 13.595 -3.392 4.423 1.00 0.00 H new ATOM 0 HA ARG A 28 15.761 -3.871 6.284 1.00 0.00 H new ATOM 0 HB2 ARG A 28 15.130 -5.189 3.592 1.00 0.00 H new ATOM 0 HB3 ARG A 28 16.194 -5.831 4.829 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.170 -5.558 5.069 1.00 0.00 H new ATOM 0 HG3 ARG A 28 14.036 -7.038 4.704 1.00 0.00 H new ATOM 0 HD2 ARG A 28 14.990 -7.148 6.924 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.512 -5.503 7.294 1.00 0.00 H new ATOM 0 HE ARG A 28 12.784 -7.911 7.349 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.729 -4.336 7.255 1.00 0.00 H new ATOM 0 HH12 ARG A 28 11.124 -4.281 7.991 1.00 0.00 H new ATOM 0 HH21 ARG A 28 10.816 -7.722 8.288 1.00 0.00 H new ATOM 0 HH22 ARG A 28 10.076 -6.141 8.557 1.00 0.00 H new ATOM 452 N TYR A 29 16.490 -2.653 3.230 1.00 0.00 N ATOM 453 CA TYR A 29 17.563 -2.025 2.398 1.00 0.00 C ATOM 454 C TYR A 29 18.072 -0.654 2.979 1.00 0.00 C ATOM 455 O TYR A 29 19.281 -0.455 3.096 1.00 0.00 O ATOM 456 CB TYR A 29 17.026 -1.827 0.937 1.00 0.00 C ATOM 457 CG TYR A 29 16.287 -2.960 0.175 1.00 0.00 C ATOM 458 CD1 TYR A 29 16.453 -4.319 0.477 1.00 0.00 C ATOM 459 CD2 TYR A 29 15.346 -2.595 -0.796 1.00 0.00 C ATOM 460 CE1 TYR A 29 15.642 -5.280 -0.121 1.00 0.00 C ATOM 461 CE2 TYR A 29 14.535 -3.556 -1.394 1.00 0.00 C ATOM 462 CZ TYR A 29 14.683 -4.898 -1.055 1.00 0.00 C ATOM 463 OH TYR A 29 13.874 -5.842 -1.625 1.00 0.00 O ATOM 0 H TYR A 29 15.581 -2.675 2.768 1.00 0.00 H new ATOM 0 HA TYR A 29 18.420 -2.698 2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 29 16.350 -0.972 0.963 1.00 0.00 H new ATOM 0 HB3 TYR A 29 17.880 -1.540 0.324 1.00 0.00 H new ATOM 0 HD1 TYR A 29 17.216 -4.623 1.179 1.00 0.00 H new ATOM 0 HD2 TYR A 29 15.249 -1.559 -1.084 1.00 0.00 H new ATOM 0 HE1 TYR A 29 15.757 -6.322 0.140 1.00 0.00 H new ATOM 0 HE2 TYR A 29 13.792 -3.261 -2.120 1.00 0.00 H new ATOM 0 HH TYR A 29 13.260 -5.409 -2.254 1.00 0.00 H new ATOM 473 N THR A 30 17.169 0.279 3.348 1.00 0.00 N ATOM 474 CA THR A 30 17.513 1.498 4.135 1.00 0.00 C ATOM 475 C THR A 30 16.691 1.456 5.485 1.00 0.00 C ATOM 476 O THR A 30 15.530 1.893 5.510 1.00 0.00 O ATOM 477 CB THR A 30 17.193 2.750 3.292 1.00 0.00 C ATOM 478 OG1 THR A 30 17.905 2.716 2.060 1.00 0.00 O ATOM 479 CG2 THR A 30 17.564 4.086 3.955 1.00 0.00 C ATOM 0 H THR A 30 16.179 0.215 3.112 1.00 0.00 H new ATOM 0 HA THR A 30 18.575 1.534 4.379 1.00 0.00 H new ATOM 0 HB THR A 30 16.111 2.711 3.164 1.00 0.00 H new ATOM 0 HG1 THR A 30 17.690 3.516 1.536 1.00 0.00 H new ATOM 0 HG21 THR A 30 17.302 4.908 3.289 1.00 0.00 H new ATOM 0 HG22 THR A 30 17.018 4.191 4.892 1.00 0.00 H new ATOM 0 HG23 THR A 30 18.635 4.108 4.155 1.00 0.00 H new ATOM 487 N PRO A 31 17.246 0.965 6.627 1.00 0.00 N ATOM 488 CA PRO A 31 16.499 0.824 7.912 1.00 0.00 C ATOM 489 C PRO A 31 16.453 2.121 8.795 1.00 0.00 C ATOM 490 O PRO A 31 16.952 2.154 9.923 1.00 0.00 O ATOM 491 CB PRO A 31 17.265 -0.365 8.537 1.00 0.00 C ATOM 492 CG PRO A 31 18.712 -0.216 8.052 1.00 0.00 C ATOM 493 CD PRO A 31 18.564 0.317 6.630 1.00 0.00 C ATOM 0 HA PRO A 31 15.428 0.656 7.795 1.00 0.00 H new ATOM 0 HB2 PRO A 31 17.211 -0.339 9.625 1.00 0.00 H new ATOM 0 HB3 PRO A 31 16.840 -1.317 8.219 1.00 0.00 H new ATOM 0 HG2 PRO A 31 19.276 0.473 8.681 1.00 0.00 H new ATOM 0 HG3 PRO A 31 19.240 -1.169 8.069 1.00 0.00 H new ATOM 0 HD2 PRO A 31 19.357 1.024 6.385 1.00 0.00 H new ATOM 0 HD3 PRO A 31 18.615 -0.487 5.895 1.00 0.00 H new ATOM 501 N TYR A 32 15.838 3.195 8.267 1.00 0.00 N ATOM 502 CA TYR A 32 15.905 4.553 8.884 1.00 0.00 C ATOM 503 C TYR A 32 14.525 5.252 8.771 1.00 0.00 C ATOM 504 O TYR A 32 13.900 5.412 7.723 1.00 0.00 O ATOM 505 CB TYR A 32 17.004 5.402 8.176 1.00 0.00 C ATOM 506 CG TYR A 32 18.458 4.984 8.472 1.00 0.00 C ATOM 507 CD1 TYR A 32 19.089 5.410 9.645 1.00 0.00 C ATOM 508 CD2 TYR A 32 19.149 4.149 7.587 1.00 0.00 C ATOM 509 CE1 TYR A 32 20.391 5.001 9.932 1.00 0.00 C ATOM 510 CE2 TYR A 32 20.448 3.739 7.876 1.00 0.00 C ATOM 511 CZ TYR A 32 21.067 4.165 9.047 1.00 0.00 C ATOM 512 OH TYR A 32 22.342 3.754 9.327 1.00 0.00 O ATOM 513 OXT TYR A 32 14.080 5.717 9.974 1.00 0.00 O ATOM 0 H TYR A 32 15.284 3.159 7.411 1.00 0.00 H new ATOM 0 HA TYR A 32 16.163 4.457 9.939 1.00 0.00 H new ATOM 0 HB2 TYR A 32 16.841 5.350 7.099 1.00 0.00 H new ATOM 0 HB3 TYR A 32 16.877 6.445 8.468 1.00 0.00 H new ATOM 0 HD1 TYR A 32 18.566 6.059 10.332 1.00 0.00 H new ATOM 0 HD2 TYR A 32 18.672 3.821 6.675 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.874 5.332 10.839 1.00 0.00 H new ATOM 0 HE2 TYR A 32 20.975 3.091 7.192 1.00 0.00 H new ATOM 0 HH TYR A 32 22.665 3.175 8.606 1.00 0.00 H new TER 523 TYR A 32