USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 196 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 GLN : amide:sc= 0.109 K(o=0.11,f=-8.1!) USER MOD Single : A 4 LYS NZ :NH3+ 138:sc= -0.796 (180deg=-2.67!) USER MOD Single : A 6 MET CE :methyl -122:sc= -0.208 (180deg=-1.14) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0247 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -162:sc= -0.064 (180deg=-0.469) USER MOD Single : A 19 MET CE :methyl -124:sc= 0 (180deg=-0.152) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N CYS A 2 -8.964 5.420 0.551 1.00 0.00 N ATOM 23 CA CYS A 2 -7.989 4.432 0.171 1.00 0.00 C ATOM 24 C CYS A 2 -6.754 4.641 1.024 1.00 0.00 C ATOM 25 O CYS A 2 -6.703 5.583 1.816 1.00 0.00 O ATOM 26 CB CYS A 2 -7.646 4.523 -1.341 1.00 0.00 C ATOM 27 SG CYS A 2 -6.535 3.182 -1.957 1.00 0.00 S ATOM 0 HA CYS A 2 -8.394 3.434 0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.574 4.500 -1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.175 5.486 -1.536 1.00 0.00 H new ATOM 32 N GLN A 3 -5.762 3.817 0.828 1.00 0.00 N ATOM 33 CA GLN A 3 -4.548 3.850 1.593 1.00 0.00 C ATOM 34 C GLN A 3 -3.618 4.839 0.951 1.00 0.00 C ATOM 35 O GLN A 3 -3.011 4.553 -0.088 1.00 0.00 O ATOM 36 CB GLN A 3 -3.874 2.469 1.588 1.00 0.00 C ATOM 37 CG GLN A 3 -4.539 1.342 2.405 1.00 0.00 C ATOM 38 CD GLN A 3 -6.005 1.162 2.136 1.00 0.00 C ATOM 39 OE1 GLN A 3 -6.390 0.455 1.234 1.00 0.00 O ATOM 40 NE2 GLN A 3 -6.831 1.780 2.934 1.00 0.00 N ATOM 0 H GLN A 3 -5.776 3.087 0.115 1.00 0.00 H new ATOM 0 HA GLN A 3 -4.774 4.131 2.622 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -3.802 2.135 0.553 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -2.855 2.592 1.955 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -4.025 0.404 2.192 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -4.400 1.548 3.466 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -6.470 2.369 3.685 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -7.838 1.675 2.807 1.00 0.00 H new ATOM 49 N LYS A 4 -3.599 6.026 1.495 1.00 0.00 N ATOM 50 CA LYS A 4 -2.756 7.064 0.980 1.00 0.00 C ATOM 51 C LYS A 4 -1.531 7.215 1.833 1.00 0.00 C ATOM 52 O LYS A 4 -1.598 7.716 2.969 1.00 0.00 O ATOM 53 CB LYS A 4 -3.519 8.353 0.852 1.00 0.00 C ATOM 54 CG LYS A 4 -4.668 8.266 -0.129 1.00 0.00 C ATOM 55 CD LYS A 4 -5.346 9.604 -0.359 1.00 0.00 C ATOM 56 CE LYS A 4 -6.259 10.056 0.797 1.00 0.00 C ATOM 57 NZ LYS A 4 -5.538 10.433 2.033 1.00 0.00 N ATOM 0 H LYS A 4 -4.163 6.297 2.301 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.424 6.787 -0.021 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -3.905 8.639 1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.837 9.142 0.535 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.300 7.882 -1.080 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.402 7.550 0.241 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.581 10.363 -0.521 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.937 9.547 -1.273 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.853 10.907 0.463 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.957 9.251 1.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.965 11.292 2.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.603 9.658 2.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.539 10.615 1.810 1.00 0.00 H new ATOM 71 N TRP A 5 -0.419 6.860 1.246 1.00 0.00 N ATOM 72 CA TRP A 5 0.861 6.744 1.924 1.00 0.00 C ATOM 73 C TRP A 5 0.703 5.667 3.034 1.00 0.00 C ATOM 74 O TRP A 5 -0.061 4.715 2.850 1.00 0.00 O ATOM 75 CB TRP A 5 1.343 8.122 2.458 1.00 0.00 C ATOM 76 CG TRP A 5 2.844 8.235 2.695 1.00 0.00 C ATOM 77 CD1 TRP A 5 3.746 7.216 2.870 1.00 0.00 C ATOM 78 CD2 TRP A 5 3.607 9.448 2.782 1.00 0.00 C ATOM 79 NE1 TRP A 5 4.999 7.723 3.068 1.00 0.00 N ATOM 80 CE2 TRP A 5 4.944 9.085 3.017 1.00 0.00 C ATOM 81 CE3 TRP A 5 3.287 10.804 2.685 1.00 0.00 C ATOM 82 CZ2 TRP A 5 5.957 10.026 3.156 1.00 0.00 C ATOM 83 CZ3 TRP A 5 4.293 11.737 2.821 1.00 0.00 C ATOM 84 CH2 TRP A 5 5.613 11.345 3.056 1.00 0.00 C ATOM 0 H TRP A 5 -0.369 6.635 0.252 1.00 0.00 H new ATOM 0 HA TRP A 5 1.644 6.425 1.236 1.00 0.00 H new ATOM 0 HB2 TRP A 5 1.044 8.894 1.749 1.00 0.00 H new ATOM 0 HB3 TRP A 5 0.826 8.332 3.394 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.501 6.164 2.854 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.842 7.171 3.228 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.269 11.116 2.506 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 6.979 9.726 3.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 4.057 12.788 2.745 1.00 0.00 H new ATOM 0 HH2 TRP A 5 6.378 12.100 3.161 1.00 0.00 H new ATOM 95 N MET A 6 1.390 5.821 4.153 1.00 0.00 N ATOM 96 CA MET A 6 1.432 4.794 5.194 1.00 0.00 C ATOM 97 C MET A 6 0.077 4.481 5.823 1.00 0.00 C ATOM 98 O MET A 6 -0.448 5.236 6.655 1.00 0.00 O ATOM 99 CB MET A 6 2.520 5.119 6.236 1.00 0.00 C ATOM 100 CG MET A 6 2.353 6.446 6.962 1.00 0.00 C ATOM 101 SD MET A 6 3.801 6.886 7.951 1.00 0.00 S ATOM 102 CE MET A 6 5.009 7.255 6.671 1.00 0.00 C ATOM 0 H MET A 6 1.934 6.656 4.370 1.00 0.00 H new ATOM 0 HA MET A 6 1.709 3.863 4.699 1.00 0.00 H new ATOM 0 HB2 MET A 6 2.541 4.319 6.976 1.00 0.00 H new ATOM 0 HB3 MET A 6 3.489 5.117 5.737 1.00 0.00 H new ATOM 0 HG2 MET A 6 2.163 7.233 6.233 1.00 0.00 H new ATOM 0 HG3 MET A 6 1.478 6.394 7.610 1.00 0.00 H new ATOM 0 HE1 MET A 6 5.878 6.609 6.794 1.00 0.00 H new ATOM 0 HE2 MET A 6 4.564 7.083 5.691 1.00 0.00 H new ATOM 0 HE3 MET A 6 5.318 8.297 6.752 1.00 0.00 H new ATOM 112 N TRP A 7 -0.467 3.348 5.400 1.00 0.00 N ATOM 113 CA TRP A 7 -1.750 2.778 5.889 1.00 0.00 C ATOM 114 C TRP A 7 -1.597 1.257 5.889 1.00 0.00 C ATOM 115 O TRP A 7 -0.572 0.755 5.450 1.00 0.00 O ATOM 116 CB TRP A 7 -2.952 3.129 4.966 1.00 0.00 C ATOM 117 CG TRP A 7 -3.458 4.559 4.954 1.00 0.00 C ATOM 118 CD1 TRP A 7 -2.741 5.686 4.813 1.00 0.00 C ATOM 119 CD2 TRP A 7 -4.828 4.978 4.997 1.00 0.00 C ATOM 120 NE1 TRP A 7 -3.560 6.788 4.808 1.00 0.00 N ATOM 121 CE2 TRP A 7 -4.840 6.381 4.910 1.00 0.00 C ATOM 122 CE3 TRP A 7 -6.038 4.309 5.111 1.00 0.00 C ATOM 123 CZ2 TRP A 7 -6.009 7.119 4.927 1.00 0.00 C ATOM 124 CZ3 TRP A 7 -7.203 5.043 5.123 1.00 0.00 C ATOM 125 CH2 TRP A 7 -7.177 6.436 5.030 1.00 0.00 C ATOM 0 H TRP A 7 -0.027 2.769 4.685 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.954 3.191 6.877 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.675 2.866 3.945 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.785 2.484 5.246 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.666 5.721 4.717 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.250 7.757 4.738 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -6.066 3.232 5.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.993 8.197 4.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -8.152 4.533 5.206 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -8.108 6.983 5.040 1.00 0.00 H new ATOM 136 N THR A 8 -2.590 0.541 6.345 1.00 0.00 N ATOM 137 CA THR A 8 -2.537 -0.904 6.397 1.00 0.00 C ATOM 138 C THR A 8 -3.170 -1.548 5.148 1.00 0.00 C ATOM 139 O THR A 8 -4.095 -0.990 4.545 1.00 0.00 O ATOM 140 CB THR A 8 -3.232 -1.398 7.674 1.00 0.00 C ATOM 141 OG1 THR A 8 -4.486 -0.700 7.843 1.00 0.00 O ATOM 142 CG2 THR A 8 -2.351 -1.163 8.887 1.00 0.00 C ATOM 0 H THR A 8 -3.462 0.940 6.693 1.00 0.00 H new ATOM 0 HA THR A 8 -1.490 -1.206 6.414 1.00 0.00 H new ATOM 0 HB THR A 8 -3.416 -2.468 7.580 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.930 -1.017 8.657 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.861 -1.520 9.782 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.412 -1.703 8.765 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.146 -0.097 8.987 1.00 0.00 H new ATOM 150 N CYS A 9 -2.695 -2.717 4.784 1.00 0.00 N ATOM 151 CA CYS A 9 -3.168 -3.395 3.596 1.00 0.00 C ATOM 152 C CYS A 9 -3.596 -4.818 3.911 1.00 0.00 C ATOM 153 O CYS A 9 -3.359 -5.324 5.016 1.00 0.00 O ATOM 154 CB CYS A 9 -2.072 -3.425 2.541 1.00 0.00 C ATOM 155 SG CYS A 9 -0.504 -4.186 3.102 1.00 0.00 S ATOM 0 H CYS A 9 -1.974 -3.223 5.298 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.030 -2.845 3.219 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.436 -3.972 1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.870 -2.405 2.215 1.00 0.00 H new ATOM 160 N ASP A 10 -4.222 -5.450 2.943 1.00 0.00 N ATOM 161 CA ASP A 10 -4.668 -6.828 3.035 1.00 0.00 C ATOM 162 C ASP A 10 -4.530 -7.426 1.667 1.00 0.00 C ATOM 163 O ASP A 10 -4.083 -6.747 0.744 1.00 0.00 O ATOM 164 CB ASP A 10 -6.152 -6.934 3.452 1.00 0.00 C ATOM 165 CG ASP A 10 -6.457 -6.453 4.847 1.00 0.00 C ATOM 166 OD1 ASP A 10 -6.199 -7.201 5.809 1.00 0.00 O ATOM 167 OD2 ASP A 10 -7.009 -5.331 5.000 1.00 0.00 O ATOM 0 H ASP A 10 -4.441 -5.012 2.048 1.00 0.00 H new ATOM 0 HA ASP A 10 -4.070 -7.342 3.788 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -6.754 -6.361 2.747 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -6.465 -7.975 3.366 1.00 0.00 H new ATOM 172 N SER A 11 -4.906 -8.668 1.510 1.00 0.00 N ATOM 173 CA SER A 11 -4.898 -9.290 0.206 1.00 0.00 C ATOM 174 C SER A 11 -6.006 -8.679 -0.668 1.00 0.00 C ATOM 175 O SER A 11 -5.838 -8.491 -1.880 1.00 0.00 O ATOM 176 CB SER A 11 -5.093 -10.786 0.359 1.00 0.00 C ATOM 177 OG SER A 11 -4.121 -11.328 1.247 1.00 0.00 O ATOM 0 H SER A 11 -5.223 -9.272 2.268 1.00 0.00 H new ATOM 0 HA SER A 11 -3.940 -9.112 -0.282 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.094 -10.991 0.738 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.015 -11.270 -0.614 1.00 0.00 H new ATOM 0 HG SER A 11 -4.262 -12.294 1.336 1.00 0.00 H new ATOM 183 N GLU A 12 -7.122 -8.339 -0.036 1.00 0.00 N ATOM 184 CA GLU A 12 -8.227 -7.715 -0.735 1.00 0.00 C ATOM 185 C GLU A 12 -7.997 -6.220 -0.820 1.00 0.00 C ATOM 186 O GLU A 12 -8.066 -5.626 -1.889 1.00 0.00 O ATOM 187 CB GLU A 12 -9.540 -7.965 -0.009 1.00 0.00 C ATOM 188 CG GLU A 12 -9.898 -9.420 0.172 1.00 0.00 C ATOM 189 CD GLU A 12 -11.239 -9.576 0.827 1.00 0.00 C ATOM 190 OE1 GLU A 12 -11.326 -9.489 2.071 1.00 0.00 O ATOM 191 OE2 GLU A 12 -12.248 -9.761 0.101 1.00 0.00 O ATOM 0 H GLU A 12 -7.282 -8.487 0.961 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.284 -8.148 -1.734 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.492 -7.493 0.972 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.342 -7.474 -0.560 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.905 -9.918 -0.798 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.136 -9.911 0.777 1.00 0.00 H new ATOM 198 N ARG A 13 -7.704 -5.634 0.317 1.00 0.00 N ATOM 199 CA ARG A 13 -7.504 -4.208 0.429 1.00 0.00 C ATOM 200 C ARG A 13 -6.130 -3.816 -0.112 1.00 0.00 C ATOM 201 O ARG A 13 -5.098 -4.128 0.494 1.00 0.00 O ATOM 202 CB ARG A 13 -7.629 -3.783 1.887 1.00 0.00 C ATOM 203 CG ARG A 13 -7.553 -2.288 2.108 1.00 0.00 C ATOM 204 CD ARG A 13 -8.857 -1.559 1.808 1.00 0.00 C ATOM 205 NE ARG A 13 -9.377 -1.794 0.465 1.00 0.00 N ATOM 206 CZ ARG A 13 -9.248 -0.961 -0.576 1.00 0.00 C ATOM 207 NH1 ARG A 13 -8.363 0.026 -0.544 1.00 0.00 N ATOM 208 NH2 ARG A 13 -9.950 -1.166 -1.676 1.00 0.00 N ATOM 0 H ARG A 13 -7.597 -6.137 1.198 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.267 -3.700 -0.161 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -8.578 -4.149 2.280 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.838 -4.264 2.463 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -7.269 -2.096 3.143 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -6.763 -1.876 1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -9.608 -1.867 2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -8.702 -0.489 1.943 1.00 0.00 H new ATOM 0 HE ARG A 13 -9.881 -2.666 0.305 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.773 0.156 0.278 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -8.272 0.655 -1.342 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -10.590 -1.958 -1.732 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -9.852 -0.532 -2.469 1.00 0.00 H new ATOM 222 N LYS A 14 -6.127 -3.148 -1.232 1.00 0.00 N ATOM 223 CA LYS A 14 -4.904 -2.757 -1.895 1.00 0.00 C ATOM 224 C LYS A 14 -4.652 -1.272 -1.740 1.00 0.00 C ATOM 225 O LYS A 14 -5.590 -0.469 -1.686 1.00 0.00 O ATOM 226 CB LYS A 14 -4.946 -3.154 -3.369 1.00 0.00 C ATOM 227 CG LYS A 14 -5.039 -4.654 -3.572 1.00 0.00 C ATOM 228 CD LYS A 14 -5.114 -5.027 -5.034 1.00 0.00 C ATOM 229 CE LYS A 14 -5.110 -6.538 -5.209 1.00 0.00 C ATOM 230 NZ LYS A 14 -3.881 -7.166 -4.651 1.00 0.00 N ATOM 0 H LYS A 14 -6.975 -2.856 -1.717 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.076 -3.284 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.801 -2.674 -3.845 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.052 -2.779 -3.867 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.172 -5.135 -3.120 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.920 -5.035 -3.056 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.019 -4.608 -5.474 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.269 -4.593 -5.568 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.987 -6.961 -4.719 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.190 -6.779 -6.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.768 -8.121 -5.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.053 -6.588 -4.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.962 -7.228 -3.616 1.00 0.00 H new ATOM 244 N CYS A 15 -3.403 -0.914 -1.701 1.00 0.00 N ATOM 245 CA CYS A 15 -2.989 0.448 -1.468 1.00 0.00 C ATOM 246 C CYS A 15 -2.786 1.198 -2.775 1.00 0.00 C ATOM 247 O CYS A 15 -2.009 0.762 -3.650 1.00 0.00 O ATOM 248 CB CYS A 15 -1.730 0.438 -0.612 1.00 0.00 C ATOM 249 SG CYS A 15 -1.981 -0.472 0.951 1.00 0.00 S ATOM 0 H CYS A 15 -2.628 -1.565 -1.831 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.774 0.982 -0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.914 -0.019 -1.171 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.432 1.463 -0.392 1.00 0.00 H new ATOM 254 N CYS A 16 -3.494 2.310 -2.910 1.00 0.00 N ATOM 255 CA CYS A 16 -3.486 3.123 -4.120 1.00 0.00 C ATOM 256 C CYS A 16 -2.107 3.724 -4.412 1.00 0.00 C ATOM 257 O CYS A 16 -1.250 3.794 -3.518 1.00 0.00 O ATOM 258 CB CYS A 16 -4.551 4.220 -4.032 1.00 0.00 C ATOM 259 SG CYS A 16 -6.268 3.596 -3.921 1.00 0.00 S ATOM 0 H CYS A 16 -4.097 2.678 -2.175 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.724 2.463 -4.954 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.345 4.841 -3.160 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.467 4.863 -4.908 1.00 0.00 H new ATOM 264 N GLU A 17 -1.914 4.121 -5.679 1.00 0.00 N ATOM 265 CA GLU A 17 -0.669 4.692 -6.214 1.00 0.00 C ATOM 266 C GLU A 17 0.392 3.583 -6.371 1.00 0.00 C ATOM 267 O GLU A 17 1.571 3.839 -6.598 1.00 0.00 O ATOM 268 CB GLU A 17 -0.164 5.888 -5.354 1.00 0.00 C ATOM 269 CG GLU A 17 0.949 6.698 -5.995 1.00 0.00 C ATOM 270 CD GLU A 17 1.416 7.859 -5.157 1.00 0.00 C ATOM 271 OE1 GLU A 17 0.738 8.912 -5.146 1.00 0.00 O ATOM 272 OE2 GLU A 17 2.485 7.773 -4.521 1.00 0.00 O ATOM 0 H GLU A 17 -2.647 4.051 -6.384 1.00 0.00 H new ATOM 0 HA GLU A 17 -0.870 5.104 -7.203 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.005 6.550 -5.146 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.187 5.507 -4.395 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.796 6.041 -6.193 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.604 7.073 -6.959 1.00 0.00 H new ATOM 279 N GLY A 18 -0.075 2.344 -6.327 1.00 0.00 N ATOM 280 CA GLY A 18 0.799 1.202 -6.441 1.00 0.00 C ATOM 281 C GLY A 18 1.787 1.142 -5.304 1.00 0.00 C ATOM 282 O GLY A 18 3.002 1.088 -5.521 1.00 0.00 O ATOM 0 H GLY A 18 -1.061 2.111 -6.212 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.205 0.288 -6.455 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.336 1.248 -7.388 1.00 0.00 H new ATOM 286 N MET A 19 1.283 1.158 -4.094 1.00 0.00 N ATOM 287 CA MET A 19 2.152 1.134 -2.940 1.00 0.00 C ATOM 288 C MET A 19 2.335 -0.273 -2.445 1.00 0.00 C ATOM 289 O MET A 19 1.406 -1.101 -2.525 1.00 0.00 O ATOM 290 CB MET A 19 1.652 2.067 -1.835 1.00 0.00 C ATOM 291 CG MET A 19 1.819 3.536 -2.185 1.00 0.00 C ATOM 292 SD MET A 19 1.274 4.646 -0.880 1.00 0.00 S ATOM 293 CE MET A 19 1.670 6.225 -1.621 1.00 0.00 C ATOM 0 H MET A 19 0.286 1.187 -3.882 1.00 0.00 H new ATOM 0 HA MET A 19 3.128 1.509 -3.246 1.00 0.00 H new ATOM 0 HB2 MET A 19 0.599 1.862 -1.641 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.193 1.854 -0.913 1.00 0.00 H new ATOM 0 HG2 MET A 19 2.868 3.733 -2.405 1.00 0.00 H new ATOM 0 HG3 MET A 19 1.257 3.752 -3.094 1.00 0.00 H new ATOM 0 HE1 MET A 19 2.327 6.785 -0.955 1.00 0.00 H new ATOM 0 HE2 MET A 19 2.172 6.064 -2.575 1.00 0.00 H new ATOM 0 HE3 MET A 19 0.753 6.790 -1.785 1.00 0.00 H new ATOM 303 N VAL A 20 3.522 -0.559 -1.968 1.00 0.00 N ATOM 304 CA VAL A 20 3.881 -1.895 -1.556 1.00 0.00 C ATOM 305 C VAL A 20 3.297 -2.254 -0.183 1.00 0.00 C ATOM 306 O VAL A 20 3.483 -1.536 0.818 1.00 0.00 O ATOM 307 CB VAL A 20 5.427 -2.159 -1.649 1.00 0.00 C ATOM 308 CG1 VAL A 20 6.230 -1.165 -0.831 1.00 0.00 C ATOM 309 CG2 VAL A 20 5.776 -3.592 -1.255 1.00 0.00 C ATOM 0 H VAL A 20 4.267 0.128 -1.854 1.00 0.00 H new ATOM 0 HA VAL A 20 3.420 -2.576 -2.271 1.00 0.00 H new ATOM 0 HB VAL A 20 5.703 -2.018 -2.694 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.292 -1.389 -0.927 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.037 -0.155 -1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.938 -1.236 0.217 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.853 -3.738 -1.331 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.457 -3.775 -0.229 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.267 -4.287 -1.923 1.00 0.00 H new ATOM 319 N CYS A 21 2.579 -3.348 -0.176 1.00 0.00 N ATOM 320 CA CYS A 21 1.879 -3.868 0.972 1.00 0.00 C ATOM 321 C CYS A 21 2.876 -4.461 1.947 1.00 0.00 C ATOM 322 O CYS A 21 3.606 -5.398 1.613 1.00 0.00 O ATOM 323 CB CYS A 21 0.926 -4.952 0.499 1.00 0.00 C ATOM 324 SG CYS A 21 -0.174 -5.681 1.771 1.00 0.00 S ATOM 0 H CYS A 21 2.461 -3.927 -1.007 1.00 0.00 H new ATOM 0 HA CYS A 21 1.326 -3.071 1.469 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.304 -4.538 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.515 -5.755 0.056 1.00 0.00 H new ATOM 329 N ARG A 22 2.912 -3.907 3.119 1.00 0.00 N ATOM 330 CA ARG A 22 3.795 -4.291 4.175 1.00 0.00 C ATOM 331 C ARG A 22 3.111 -3.926 5.473 1.00 0.00 C ATOM 332 O ARG A 22 1.877 -3.880 5.509 1.00 0.00 O ATOM 333 CB ARG A 22 5.091 -3.508 4.014 1.00 0.00 C ATOM 334 CG ARG A 22 6.077 -4.085 3.019 1.00 0.00 C ATOM 335 CD ARG A 22 6.604 -5.442 3.460 1.00 0.00 C ATOM 336 NE ARG A 22 7.445 -6.059 2.433 1.00 0.00 N ATOM 337 CZ ARG A 22 8.528 -6.810 2.662 1.00 0.00 C ATOM 338 NH1 ARG A 22 8.948 -7.039 3.906 1.00 0.00 N ATOM 339 NH2 ARG A 22 9.197 -7.315 1.639 1.00 0.00 N ATOM 0 H ARG A 22 2.295 -3.137 3.377 1.00 0.00 H new ATOM 0 HA ARG A 22 4.023 -5.357 4.161 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.846 -2.491 3.709 1.00 0.00 H new ATOM 0 HB3 ARG A 22 5.579 -3.441 4.986 1.00 0.00 H new ATOM 0 HG2 ARG A 22 5.595 -4.182 2.046 1.00 0.00 H new ATOM 0 HG3 ARG A 22 6.912 -3.395 2.894 1.00 0.00 H new ATOM 0 HD2 ARG A 22 7.178 -5.328 4.379 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.766 -6.101 3.688 1.00 0.00 H new ATOM 0 HE ARG A 22 7.183 -5.903 1.460 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.442 -6.640 4.697 1.00 0.00 H new ATOM 0 HH12 ARG A 22 9.775 -7.613 4.067 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.886 -7.131 0.685 1.00 0.00 H new ATOM 0 HH22 ARG A 22 10.024 -7.889 1.804 1.00 0.00 H new ATOM 353 N LEU A 23 3.893 -3.689 6.530 1.00 0.00 N ATOM 354 CA LEU A 23 3.364 -3.220 7.832 1.00 0.00 C ATOM 355 C LEU A 23 2.471 -2.025 7.577 1.00 0.00 C ATOM 356 O LEU A 23 1.350 -1.926 8.085 1.00 0.00 O ATOM 357 CB LEU A 23 4.513 -2.775 8.736 1.00 0.00 C ATOM 358 CG LEU A 23 5.591 -3.805 9.044 1.00 0.00 C ATOM 359 CD1 LEU A 23 6.681 -3.157 9.852 1.00 0.00 C ATOM 360 CD2 LEU A 23 5.020 -4.986 9.807 1.00 0.00 C ATOM 0 H LEU A 23 4.905 -3.813 6.517 1.00 0.00 H new ATOM 0 HA LEU A 23 2.815 -4.029 8.314 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.992 -1.912 8.274 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.088 -2.436 9.681 1.00 0.00 H new ATOM 0 HG LEU A 23 5.995 -4.175 8.102 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.455 -3.892 10.074 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.115 -2.334 9.284 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.265 -2.775 10.784 1.00 0.00 H new ATOM 0 HD21 LEU A 23 5.814 -5.704 10.012 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.592 -4.639 10.748 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.243 -5.464 9.210 1.00 0.00 H new ATOM 372 N TRP A 24 2.994 -1.143 6.776 1.00 0.00 N ATOM 373 CA TRP A 24 2.299 -0.015 6.259 1.00 0.00 C ATOM 374 C TRP A 24 2.629 0.070 4.809 1.00 0.00 C ATOM 375 O TRP A 24 3.771 -0.200 4.430 1.00 0.00 O ATOM 376 CB TRP A 24 2.729 1.298 6.939 1.00 0.00 C ATOM 377 CG TRP A 24 2.132 1.536 8.282 1.00 0.00 C ATOM 378 CD1 TRP A 24 0.886 2.006 8.537 1.00 0.00 C ATOM 379 CD2 TRP A 24 2.765 1.359 9.545 1.00 0.00 C ATOM 380 NE1 TRP A 24 0.687 2.104 9.895 1.00 0.00 N ATOM 381 CE2 TRP A 24 1.831 1.716 10.536 1.00 0.00 C ATOM 382 CE3 TRP A 24 4.022 0.923 9.933 1.00 0.00 C ATOM 383 CZ2 TRP A 24 2.124 1.652 11.891 1.00 0.00 C ATOM 384 CZ3 TRP A 24 4.319 0.860 11.277 1.00 0.00 C ATOM 385 CH2 TRP A 24 3.371 1.222 12.243 1.00 0.00 C ATOM 0 H TRP A 24 3.961 -1.199 6.455 1.00 0.00 H new ATOM 0 HA TRP A 24 1.232 -0.141 6.441 1.00 0.00 H new ATOM 0 HB2 TRP A 24 3.815 1.301 7.035 1.00 0.00 H new ATOM 0 HB3 TRP A 24 2.464 2.131 6.287 1.00 0.00 H new ATOM 0 HD1 TRP A 24 0.156 2.266 7.784 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -0.172 2.415 10.349 1.00 0.00 H new ATOM 0 HE3 TRP A 24 4.756 0.637 9.194 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 1.395 1.931 12.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.297 0.527 11.591 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.632 1.160 13.289 1.00 0.00 H new ATOM 396 N CYS A 25 1.661 0.361 3.998 1.00 0.00 N ATOM 397 CA CYS A 25 1.918 0.627 2.614 1.00 0.00 C ATOM 398 C CYS A 25 2.582 1.940 2.529 1.00 0.00 C ATOM 399 O CYS A 25 2.136 2.893 3.162 1.00 0.00 O ATOM 400 CB CYS A 25 0.656 0.656 1.784 1.00 0.00 C ATOM 401 SG CYS A 25 -0.128 -0.949 1.588 1.00 0.00 S ATOM 0 H CYS A 25 0.680 0.421 4.270 1.00 0.00 H new ATOM 0 HA CYS A 25 2.542 -0.174 2.217 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.054 1.342 2.246 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.891 1.057 0.798 1.00 0.00 H new ATOM 406 N LYS A 26 3.671 1.966 1.831 1.00 0.00 N ATOM 407 CA LYS A 26 4.453 3.137 1.624 1.00 0.00 C ATOM 408 C LYS A 26 5.036 3.037 0.242 1.00 0.00 C ATOM 409 O LYS A 26 4.819 2.035 -0.461 1.00 0.00 O ATOM 410 CB LYS A 26 5.621 3.217 2.638 1.00 0.00 C ATOM 411 CG LYS A 26 5.230 3.314 4.105 1.00 0.00 C ATOM 412 CD LYS A 26 6.465 3.386 4.986 1.00 0.00 C ATOM 413 CE LYS A 26 6.106 3.548 6.446 1.00 0.00 C ATOM 414 NZ LYS A 26 7.299 3.729 7.301 1.00 0.00 N ATOM 0 H LYS A 26 4.053 1.139 1.373 1.00 0.00 H new ATOM 0 HA LYS A 26 3.828 4.021 1.750 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.249 2.335 2.508 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.233 4.084 2.388 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.612 4.197 4.264 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.628 2.449 4.384 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.057 2.480 4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.088 4.223 4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.445 4.407 6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.551 2.671 6.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 7.003 3.836 8.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.919 2.899 7.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.816 4.580 7.001 1.00 0.00 H new