USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 191 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 3 TYR OH : rot -156:sc= -0.553 USER MOD Set 1.2: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ 153:sc= 1.32 (180deg=0.643) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -169:sc= 0.704 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0446) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.113 -5.371 4.945 1.00 0.00 N ATOM 2 CA CYS A 1 -3.074 -4.388 4.698 1.00 0.00 C ATOM 3 C CYS A 1 -3.648 -3.052 4.222 1.00 0.00 C ATOM 4 O CYS A 1 -4.061 -2.898 3.055 1.00 0.00 O ATOM 5 CB CYS A 1 -2.074 -4.923 3.683 1.00 0.00 C ATOM 6 SG CYS A 1 -1.063 -6.346 4.244 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.725 -6.327 4.815 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.463 -5.269 5.919 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.897 -5.222 4.278 1.00 0.00 H new ATOM 0 HA CYS A 1 -2.565 -4.206 5.645 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.617 -5.217 2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -1.403 -4.113 3.399 1.00 0.00 H new ATOM 13 N SER A 2 -3.713 -2.097 5.119 1.00 0.00 N ATOM 14 CA SER A 2 -4.145 -0.777 4.775 1.00 0.00 C ATOM 15 C SER A 2 -2.940 0.146 4.764 1.00 0.00 C ATOM 16 O SER A 2 -2.050 0.047 5.625 1.00 0.00 O ATOM 17 CB SER A 2 -5.188 -0.282 5.754 1.00 0.00 C ATOM 18 OG SER A 2 -6.258 -1.215 5.859 1.00 0.00 O ATOM 0 H SER A 2 -3.468 -2.219 6.102 1.00 0.00 H new ATOM 0 HA SER A 2 -4.602 -0.791 3.786 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.733 -0.130 6.733 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.572 0.685 5.427 1.00 0.00 H new ATOM 0 HG SER A 2 -6.922 -0.880 6.497 1.00 0.00 H new ATOM 24 N TYR A 3 -2.907 0.996 3.808 1.00 0.00 N ATOM 25 CA TYR A 3 -1.824 1.913 3.592 1.00 0.00 C ATOM 26 C TYR A 3 -2.325 3.348 3.778 1.00 0.00 C ATOM 27 O TYR A 3 -3.521 3.610 3.669 1.00 0.00 O ATOM 28 CB TYR A 3 -1.268 1.695 2.164 1.00 0.00 C ATOM 29 CG TYR A 3 -0.203 2.673 1.757 1.00 0.00 C ATOM 30 CD1 TYR A 3 1.072 2.564 2.253 1.00 0.00 C ATOM 31 CD2 TYR A 3 -0.487 3.718 0.890 1.00 0.00 C ATOM 32 CE1 TYR A 3 2.040 3.459 1.910 1.00 0.00 C ATOM 33 CE2 TYR A 3 0.478 4.622 0.537 1.00 0.00 C ATOM 34 CZ TYR A 3 1.748 4.486 1.057 1.00 0.00 C ATOM 35 OH TYR A 3 2.722 5.371 0.728 1.00 0.00 O ATOM 0 H TYR A 3 -3.656 1.085 3.122 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.024 1.739 4.312 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -0.863 0.686 2.095 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.092 1.757 1.453 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.312 1.755 2.927 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.484 3.820 0.488 1.00 0.00 H new ATOM 0 HE1 TYR A 3 3.037 3.357 2.312 1.00 0.00 H new ATOM 0 HE2 TYR A 3 0.248 5.431 -0.140 1.00 0.00 H new ATOM 0 HH TYR A 3 2.314 6.218 0.452 1.00 0.00 H new ATOM 45 N THR A 4 -1.436 4.253 4.074 1.00 0.00 N ATOM 46 CA THR A 4 -1.785 5.629 4.241 1.00 0.00 C ATOM 47 C THR A 4 -1.251 6.459 3.066 1.00 0.00 C ATOM 48 O THR A 4 -0.046 6.677 2.929 1.00 0.00 O ATOM 49 CB THR A 4 -1.239 6.163 5.570 1.00 0.00 C ATOM 50 OG1 THR A 4 -1.624 5.253 6.630 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.810 7.542 5.868 1.00 0.00 C ATOM 0 H THR A 4 -0.445 4.053 4.206 1.00 0.00 H new ATOM 0 HA THR A 4 -2.872 5.713 4.259 1.00 0.00 H new ATOM 0 HB THR A 4 -0.154 6.240 5.504 1.00 0.00 H new ATOM 0 HG1 THR A 4 -1.279 5.583 7.486 1.00 0.00 H new ATOM 0 HG21 THR A 4 -1.411 7.904 6.815 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.533 8.231 5.070 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.896 7.480 5.932 1.00 0.00 H new ATOM 59 N CYS A 5 -2.154 6.871 2.227 1.00 0.00 N ATOM 60 CA CYS A 5 -1.881 7.673 1.054 1.00 0.00 C ATOM 61 C CYS A 5 -2.336 9.092 1.340 1.00 0.00 C ATOM 62 O CYS A 5 -3.525 9.404 1.213 1.00 0.00 O ATOM 63 CB CYS A 5 -2.648 7.087 -0.145 1.00 0.00 C ATOM 64 SG CYS A 5 -2.729 8.150 -1.627 1.00 0.00 S ATOM 0 H CYS A 5 -3.144 6.653 2.339 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.817 7.673 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.183 6.141 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.666 6.860 0.173 1.00 0.00 H new ATOM 83 N PRO A 7 -3.941 11.830 3.272 1.00 0.00 N ATOM 84 CA PRO A 7 -4.968 11.725 4.299 1.00 0.00 C ATOM 85 C PRO A 7 -5.922 10.532 4.054 1.00 0.00 C ATOM 86 O PRO A 7 -6.831 10.271 4.845 1.00 0.00 O ATOM 87 CB PRO A 7 -5.721 13.046 4.143 1.00 0.00 C ATOM 88 CG PRO A 7 -5.629 13.370 2.682 1.00 0.00 C ATOM 89 CD PRO A 7 -4.358 12.727 2.167 1.00 0.00 C ATOM 0 HA PRO A 7 -4.552 11.555 5.292 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.759 12.950 4.462 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.272 13.831 4.751 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.499 12.989 2.147 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.606 14.449 2.526 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.536 12.171 1.246 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.594 13.472 1.947 1.00 0.00 H new ATOM 97 N GLN A 8 -5.693 9.805 2.983 1.00 0.00 N ATOM 98 CA GLN A 8 -6.574 8.728 2.570 1.00 0.00 C ATOM 99 C GLN A 8 -6.024 7.379 2.993 1.00 0.00 C ATOM 100 O GLN A 8 -4.812 7.129 2.914 1.00 0.00 O ATOM 101 CB GLN A 8 -6.726 8.735 1.051 1.00 0.00 C ATOM 102 CG GLN A 8 -7.291 10.017 0.472 1.00 0.00 C ATOM 103 CD GLN A 8 -7.254 10.014 -1.039 1.00 0.00 C ATOM 104 OE1 GLN A 8 -6.272 10.450 -1.646 1.00 0.00 O ATOM 105 NE2 GLN A 8 -8.296 9.535 -1.663 1.00 0.00 N ATOM 0 H GLN A 8 -4.889 9.942 2.370 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.540 8.886 3.049 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.750 8.550 0.602 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.373 7.907 0.761 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -8.319 10.147 0.810 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.722 10.867 0.848 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.092 9.182 -1.131 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.315 9.513 -2.683 1.00 0.00 H new ATOM 114 N THR A 9 -6.892 6.529 3.444 1.00 0.00 N ATOM 115 CA THR A 9 -6.532 5.188 3.755 1.00 0.00 C ATOM 116 C THR A 9 -6.725 4.350 2.504 1.00 0.00 C ATOM 117 O THR A 9 -7.833 4.199 1.977 1.00 0.00 O ATOM 118 CB THR A 9 -7.356 4.649 4.932 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.220 5.561 6.036 1.00 0.00 O ATOM 120 CG2 THR A 9 -6.851 3.275 5.359 1.00 0.00 C ATOM 0 H THR A 9 -7.874 6.750 3.606 1.00 0.00 H new ATOM 0 HA THR A 9 -5.489 5.143 4.068 1.00 0.00 H new ATOM 0 HB THR A 9 -8.399 4.558 4.628 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.742 5.233 6.798 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.449 2.911 6.195 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.935 2.581 4.523 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.807 3.350 5.665 1.00 0.00 H new ATOM 128 N TYR A 10 -5.643 3.853 2.031 1.00 0.00 N ATOM 129 CA TYR A 10 -5.573 3.149 0.808 1.00 0.00 C ATOM 130 C TYR A 10 -5.494 1.673 1.122 1.00 0.00 C ATOM 131 O TYR A 10 -4.510 1.207 1.677 1.00 0.00 O ATOM 132 CB TYR A 10 -4.300 3.616 0.105 1.00 0.00 C ATOM 133 CG TYR A 10 -4.161 3.257 -1.346 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.423 2.157 -1.756 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.737 4.056 -2.308 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.264 1.870 -3.100 1.00 0.00 C ATOM 137 CE2 TYR A 10 -4.598 3.779 -3.648 1.00 0.00 C ATOM 138 CZ TYR A 10 -3.857 2.686 -4.043 1.00 0.00 C ATOM 139 OH TYR A 10 -3.696 2.424 -5.384 1.00 0.00 O ATOM 0 H TYR A 10 -4.744 3.930 2.507 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.440 3.328 0.172 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.240 4.701 0.194 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.445 3.204 0.641 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.966 1.516 -1.016 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.310 4.919 -2.004 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.681 1.015 -3.409 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.066 4.414 -4.386 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.180 3.095 -5.909 1.00 0.00 H new ATOM 149 N THR A 11 -6.517 0.959 0.836 1.00 0.00 N ATOM 150 CA THR A 11 -6.509 -0.444 1.082 1.00 0.00 C ATOM 151 C THR A 11 -5.961 -1.110 -0.149 1.00 0.00 C ATOM 152 O THR A 11 -6.501 -0.947 -1.257 1.00 0.00 O ATOM 153 CB THR A 11 -7.921 -0.950 1.391 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.539 -0.059 2.346 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.876 -2.356 1.980 1.00 0.00 C ATOM 0 H THR A 11 -7.379 1.320 0.428 1.00 0.00 H new ATOM 0 HA THR A 11 -5.891 -0.676 1.949 1.00 0.00 H new ATOM 0 HB THR A 11 -8.495 -0.978 0.465 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.445 -0.374 2.549 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.890 -2.695 2.191 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.408 -3.035 1.267 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.297 -2.345 2.904 1.00 0.00 H new ATOM 163 N PHE A 12 -4.882 -1.805 0.021 1.00 0.00 N ATOM 164 CA PHE A 12 -4.204 -2.394 -1.081 1.00 0.00 C ATOM 165 C PHE A 12 -4.839 -3.750 -1.384 1.00 0.00 C ATOM 166 O PHE A 12 -5.115 -4.512 -0.453 1.00 0.00 O ATOM 167 CB PHE A 12 -2.731 -2.542 -0.737 1.00 0.00 C ATOM 168 CG PHE A 12 -1.845 -2.701 -1.928 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.541 -3.946 -2.433 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.329 -1.589 -2.543 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.731 -4.080 -3.537 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.516 -1.708 -3.648 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.215 -2.961 -4.146 1.00 0.00 C ATOM 0 H PHE A 12 -4.449 -1.978 0.928 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.288 -1.765 -1.967 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.410 -1.667 -0.172 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.605 -3.406 -0.085 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.943 -4.828 -1.956 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.563 -0.608 -2.156 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.501 -5.062 -3.924 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.115 -0.825 -4.124 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.424 -3.061 -5.011 1.00 0.00 H new ATOM 183 N PRO A 13 -5.108 -4.046 -2.679 1.00 0.00 N ATOM 184 CA PRO A 13 -5.753 -5.297 -3.119 1.00 0.00 C ATOM 185 C PRO A 13 -5.118 -6.558 -2.512 1.00 0.00 C ATOM 186 O PRO A 13 -5.791 -7.344 -1.830 1.00 0.00 O ATOM 187 CB PRO A 13 -5.571 -5.283 -4.650 1.00 0.00 C ATOM 188 CG PRO A 13 -4.633 -4.158 -4.937 1.00 0.00 C ATOM 189 CD PRO A 13 -4.820 -3.176 -3.830 1.00 0.00 C ATOM 0 HA PRO A 13 -6.794 -5.337 -2.797 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -5.165 -6.231 -5.004 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -6.525 -5.136 -5.156 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -3.602 -4.510 -4.977 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.852 -3.704 -5.903 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.928 -2.571 -3.669 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.640 -2.487 -4.033 1.00 0.00 H new ATOM 197 N THR A 14 -3.846 -6.732 -2.743 1.00 0.00 N ATOM 198 CA THR A 14 -3.124 -7.848 -2.226 1.00 0.00 C ATOM 199 C THR A 14 -2.309 -7.451 -0.989 1.00 0.00 C ATOM 200 O THR A 14 -1.385 -6.638 -1.065 1.00 0.00 O ATOM 201 CB THR A 14 -2.219 -8.426 -3.326 1.00 0.00 C ATOM 202 OG1 THR A 14 -1.658 -7.342 -4.087 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.001 -9.345 -4.248 1.00 0.00 C ATOM 0 H THR A 14 -3.281 -6.093 -3.302 1.00 0.00 H new ATOM 0 HA THR A 14 -3.832 -8.615 -1.913 1.00 0.00 H new ATOM 0 HB THR A 14 -1.426 -9.009 -2.858 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.226 -7.697 -4.892 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.337 -9.740 -5.017 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.419 -10.170 -3.671 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.809 -8.786 -4.719 1.00 0.00 H new ATOM 211 N CYS A 15 -2.657 -8.019 0.142 1.00 0.00 N ATOM 212 CA CYS A 15 -1.993 -7.722 1.404 1.00 0.00 C ATOM 213 C CYS A 15 -0.512 -8.156 1.331 1.00 0.00 C ATOM 214 O CYS A 15 0.371 -7.470 1.855 1.00 0.00 O ATOM 215 CB CYS A 15 -2.759 -8.401 2.557 1.00 0.00 C ATOM 216 SG CYS A 15 -2.317 -7.947 4.302 1.00 0.00 S ATOM 0 H CYS A 15 -3.410 -8.703 0.220 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.000 -6.649 1.596 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.820 -8.192 2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.630 -9.478 2.452 1.00 0.00 H new ATOM 221 N GLU A 16 -0.234 -9.246 0.600 1.00 0.00 N ATOM 222 CA GLU A 16 1.146 -9.690 0.396 1.00 0.00 C ATOM 223 C GLU A 16 1.951 -8.616 -0.293 1.00 0.00 C ATOM 224 O GLU A 16 3.051 -8.266 0.137 1.00 0.00 O ATOM 225 CB GLU A 16 1.235 -10.941 -0.462 1.00 0.00 C ATOM 226 CG GLU A 16 0.741 -12.211 0.168 1.00 0.00 C ATOM 227 CD GLU A 16 1.023 -13.378 -0.727 1.00 0.00 C ATOM 228 OE1 GLU A 16 2.198 -13.808 -0.805 1.00 0.00 O ATOM 229 OE2 GLU A 16 0.098 -13.874 -1.396 1.00 0.00 O ATOM 0 H GLU A 16 -0.939 -9.827 0.147 1.00 0.00 H new ATOM 0 HA GLU A 16 1.541 -9.906 1.389 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.669 -10.770 -1.378 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.276 -11.084 -0.752 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.225 -12.359 1.133 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.330 -12.139 0.357 1.00 0.00 H new ATOM 236 N GLU A 17 1.388 -8.064 -1.336 1.00 0.00 N ATOM 237 CA GLU A 17 2.088 -7.100 -2.125 1.00 0.00 C ATOM 238 C GLU A 17 2.122 -5.744 -1.468 1.00 0.00 C ATOM 239 O GLU A 17 3.007 -4.983 -1.719 1.00 0.00 O ATOM 240 CB GLU A 17 1.549 -7.036 -3.528 1.00 0.00 C ATOM 241 CG GLU A 17 1.690 -8.347 -4.262 1.00 0.00 C ATOM 242 CD GLU A 17 1.232 -8.258 -5.673 1.00 0.00 C ATOM 243 OE1 GLU A 17 0.017 -8.378 -5.922 1.00 0.00 O ATOM 244 OE2 GLU A 17 2.081 -8.066 -6.571 1.00 0.00 O ATOM 0 H GLU A 17 0.442 -8.271 -1.655 1.00 0.00 H new ATOM 0 HA GLU A 17 3.123 -7.435 -2.194 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.497 -6.752 -3.497 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.074 -6.256 -4.080 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.733 -8.662 -4.241 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.115 -9.114 -3.744 1.00 0.00 H new ATOM 251 N ALA A 18 1.189 -5.474 -0.576 1.00 0.00 N ATOM 252 CA ALA A 18 1.181 -4.213 0.173 1.00 0.00 C ATOM 253 C ALA A 18 2.443 -4.085 1.026 1.00 0.00 C ATOM 254 O ALA A 18 2.935 -2.985 1.298 1.00 0.00 O ATOM 255 CB ALA A 18 -0.039 -4.140 1.049 1.00 0.00 C ATOM 0 H ALA A 18 0.422 -6.106 -0.345 1.00 0.00 H new ATOM 0 HA ALA A 18 1.159 -3.389 -0.540 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.035 -3.200 1.601 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.935 -4.194 0.430 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.033 -4.973 1.752 1.00 0.00 H new ATOM 261 N LYS A 19 2.969 -5.216 1.421 1.00 0.00 N ATOM 262 CA LYS A 19 4.188 -5.280 2.194 1.00 0.00 C ATOM 263 C LYS A 19 5.421 -5.180 1.276 1.00 0.00 C ATOM 264 O LYS A 19 6.508 -4.770 1.696 1.00 0.00 O ATOM 265 CB LYS A 19 4.176 -6.550 3.044 1.00 0.00 C ATOM 266 CG LYS A 19 3.090 -6.502 4.121 1.00 0.00 C ATOM 267 CD LYS A 19 2.947 -7.798 4.909 1.00 0.00 C ATOM 268 CE LYS A 19 2.327 -8.912 4.078 1.00 0.00 C ATOM 269 NZ LYS A 19 2.045 -10.104 4.897 1.00 0.00 N ATOM 0 H LYS A 19 2.561 -6.128 1.215 1.00 0.00 H new ATOM 0 HA LYS A 19 4.248 -4.429 2.872 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.013 -7.416 2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.150 -6.681 3.515 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.313 -5.690 4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.135 -6.267 3.651 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.928 -8.115 5.264 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.331 -7.619 5.790 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.403 -8.556 3.622 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.002 -9.179 3.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.623 -10.844 4.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.931 -10.457 5.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.382 -9.853 5.658 1.00 0.00 H new ATOM 283 N LYS A 20 5.204 -5.464 0.006 1.00 0.00 N ATOM 284 CA LYS A 20 6.237 -5.399 -1.029 1.00 0.00 C ATOM 285 C LYS A 20 6.285 -3.975 -1.599 1.00 0.00 C ATOM 286 O LYS A 20 7.345 -3.460 -1.954 1.00 0.00 O ATOM 287 CB LYS A 20 5.856 -6.390 -2.142 1.00 0.00 C ATOM 288 CG LYS A 20 6.660 -6.272 -3.422 1.00 0.00 C ATOM 289 CD LYS A 20 6.064 -7.147 -4.510 1.00 0.00 C ATOM 290 CE LYS A 20 6.750 -6.935 -5.855 1.00 0.00 C ATOM 291 NZ LYS A 20 8.189 -7.258 -5.812 1.00 0.00 N ATOM 0 H LYS A 20 4.292 -5.752 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 20 7.214 -5.653 -0.618 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.966 -7.403 -1.756 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.801 -6.253 -2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.678 -5.233 -3.752 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.693 -6.565 -3.237 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.150 -8.194 -4.220 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.000 -6.930 -4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.264 -7.555 -6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.623 -5.898 -6.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.588 -7.196 -6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.678 -6.583 -5.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.317 -8.223 -5.446 1.00 0.00 H new ATOM 305 N MET A 21 5.108 -3.392 -1.656 1.00 0.00 N ATOM 306 CA MET A 21 4.791 -2.077 -2.167 1.00 0.00 C ATOM 307 C MET A 21 5.807 -1.029 -1.800 1.00 0.00 C ATOM 308 O MET A 21 6.099 -0.799 -0.620 1.00 0.00 O ATOM 309 CB MET A 21 3.426 -1.653 -1.612 1.00 0.00 C ATOM 310 CG MET A 21 2.945 -0.287 -2.061 1.00 0.00 C ATOM 311 SD MET A 21 1.475 0.251 -1.165 1.00 0.00 S ATOM 312 CE MET A 21 1.160 1.816 -1.975 1.00 0.00 C ATOM 0 H MET A 21 4.274 -3.870 -1.315 1.00 0.00 H new ATOM 0 HA MET A 21 4.786 -2.149 -3.255 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.685 -2.396 -1.906 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.475 -1.664 -0.523 1.00 0.00 H new ATOM 0 HG2 MET A 21 3.743 0.442 -1.917 1.00 0.00 H new ATOM 0 HG3 MET A 21 2.727 -0.314 -3.129 1.00 0.00 H new ATOM 0 HE1 MET A 21 0.278 2.282 -1.536 1.00 0.00 H new ATOM 0 HE2 MET A 21 2.020 2.473 -1.845 1.00 0.00 H new ATOM 0 HE3 MET A 21 0.990 1.648 -3.038 1.00 0.00 H new ATOM 322 N LYS A 22 6.383 -0.447 -2.806 1.00 0.00 N ATOM 323 CA LYS A 22 7.206 0.718 -2.626 1.00 0.00 C ATOM 324 C LYS A 22 6.263 1.875 -2.329 1.00 0.00 C ATOM 325 O LYS A 22 5.331 2.144 -3.103 1.00 0.00 O ATOM 326 CB LYS A 22 8.117 0.960 -3.854 1.00 0.00 C ATOM 327 CG LYS A 22 7.403 0.969 -5.200 1.00 0.00 C ATOM 328 CD LYS A 22 8.376 1.152 -6.355 1.00 0.00 C ATOM 329 CE LYS A 22 7.652 1.093 -7.690 1.00 0.00 C ATOM 330 NZ LYS A 22 8.556 1.278 -8.843 1.00 0.00 N ATOM 0 H LYS A 22 6.299 -0.761 -3.773 1.00 0.00 H new ATOM 0 HA LYS A 22 7.900 0.596 -1.794 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.627 1.914 -3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.886 0.188 -3.874 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.858 0.034 -5.329 1.00 0.00 H new ATOM 0 HG3 LYS A 22 6.666 1.772 -5.215 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.887 2.109 -6.256 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.141 0.377 -6.317 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.147 0.131 -7.781 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.880 1.862 -7.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.008 1.228 -9.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.020 2.207 -8.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.278 0.530 -8.841 1.00 0.00 H new ATOM 344 N LYS A 23 6.440 2.498 -1.186 1.00 0.00 N ATOM 345 CA LYS A 23 5.473 3.460 -0.723 1.00 0.00 C ATOM 346 C LYS A 23 5.537 4.787 -1.457 1.00 0.00 C ATOM 347 O LYS A 23 6.608 5.218 -1.935 1.00 0.00 O ATOM 348 CB LYS A 23 5.523 3.652 0.803 1.00 0.00 C ATOM 349 CG LYS A 23 6.735 4.397 1.341 1.00 0.00 C ATOM 350 CD LYS A 23 6.738 4.431 2.875 1.00 0.00 C ATOM 351 CE LYS A 23 5.468 5.056 3.482 1.00 0.00 C ATOM 352 NZ LYS A 23 5.270 6.473 3.106 1.00 0.00 N ATOM 0 H LYS A 23 7.238 2.356 -0.567 1.00 0.00 H new ATOM 0 HA LYS A 23 4.502 3.029 -0.966 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.625 4.188 1.112 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.486 2.670 1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.646 3.917 0.985 1.00 0.00 H new ATOM 0 HG3 LYS A 23 6.739 5.416 0.953 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.848 3.414 3.252 1.00 0.00 H new ATOM 0 HD3 LYS A 23 7.608 4.993 3.216 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.600 4.479 3.162 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.519 4.980 4.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.399 6.831 3.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.081 7.036 3.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.191 6.550 2.072 1.00 0.00 H new ATOM 366 N ARG A 24 4.376 5.388 -1.543 1.00 0.00 N ATOM 367 CA ARG A 24 4.090 6.670 -2.147 1.00 0.00 C ATOM 368 C ARG A 24 2.579 6.794 -2.135 1.00 0.00 C ATOM 369 O ARG A 24 2.018 7.572 -1.354 1.00 0.00 O ATOM 370 CB ARG A 24 4.629 6.780 -3.583 1.00 0.00 C ATOM 371 CG ARG A 24 4.415 8.145 -4.223 1.00 0.00 C ATOM 372 CD ARG A 24 5.065 8.213 -5.585 1.00 0.00 C ATOM 373 NE ARG A 24 6.504 7.957 -5.501 1.00 0.00 N ATOM 374 CZ ARG A 24 7.276 7.572 -6.514 1.00 0.00 C ATOM 375 NH1 ARG A 24 6.786 7.522 -7.748 1.00 0.00 N ATOM 376 NH2 ARG A 24 8.551 7.267 -6.290 1.00 0.00 N ATOM 0 H ARG A 24 3.534 4.958 -1.160 1.00 0.00 H new ATOM 0 HA ARG A 24 4.579 7.471 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.696 6.556 -3.578 1.00 0.00 H new ATOM 0 HB3 ARG A 24 4.147 6.021 -4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.347 8.344 -4.315 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.829 8.921 -3.579 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.602 7.483 -6.248 1.00 0.00 H new ATOM 0 HD3 ARG A 24 4.893 9.196 -6.024 1.00 0.00 H new ATOM 0 HE ARG A 24 6.951 8.084 -4.593 1.00 0.00 H new ATOM 0 HH11 ARG A 24 5.814 7.779 -7.922 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.381 7.226 -8.522 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.932 7.329 -5.346 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.148 6.971 -7.062 1.00 0.00 H new ATOM 390 N CYS A 25 1.947 5.969 -2.965 1.00 0.00 N ATOM 391 CA CYS A 25 0.500 5.797 -3.073 1.00 0.00 C ATOM 392 C CYS A 25 0.237 5.082 -4.379 1.00 0.00 C ATOM 393 O CYS A 25 0.349 3.857 -4.411 1.00 0.00 O ATOM 394 CB CYS A 25 -0.278 7.128 -3.021 1.00 0.00 C ATOM 395 SG CYS A 25 -2.087 6.964 -3.120 1.00 0.00 S ATOM 396 OXT CYS A 25 0.008 5.745 -5.421 1.00 0.00 O ATOM 0 H CYS A 25 2.457 5.371 -3.615 1.00 0.00 H new ATOM 0 HA CYS A 25 0.147 5.222 -2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.025 7.644 -2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.060 7.762 -3.841 1.00 0.00 H new