USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 9 ASN : amide:sc= 0.231 K(o=0.47,f=-0.11) USER MOD Set 1.2: A 33 THR OG1 : rot 147:sc= 0.243 USER MOD Set 2.1: A 15 HIS : +bothHN:sc= -0.311 K(o=1.1,f=-2.6) USER MOD Set 2.2: A 25 GLN : amide:sc= 1.37 K(o=1.1,f=-0.67) USER MOD Set 2.3: A 37 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 13 LYS NZ :NH3+ 161:sc= 2.26 (180deg=0.146) USER MOD Set 3.2: A 29 ASN : amide:sc= 0.806 K(o=3.1,f=-9.2!) USER MOD Single : A 10 LYS NZ :NH3+ 162:sc= 0.792 (180deg=0.552) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -93:sc= 0.0871 USER MOD Single : A 30 SER OG : rot 180:sc= 0.00599 USER MOD ----------------------------------------------------------------- ATOM 75 N PRO A 6 5.123 4.912 -4.393 1.00 0.00 N ATOM 76 CA PRO A 6 4.184 5.152 -5.497 1.00 0.00 C ATOM 77 C PRO A 6 3.009 4.182 -5.648 1.00 0.00 C ATOM 78 O PRO A 6 2.098 4.438 -6.433 1.00 0.00 O ATOM 79 CB PRO A 6 5.073 5.189 -6.741 1.00 0.00 C ATOM 80 CG PRO A 6 6.188 4.191 -6.420 1.00 0.00 C ATOM 81 CD PRO A 6 6.363 4.310 -4.904 1.00 0.00 C ATOM 0 HA PRO A 6 3.641 6.078 -5.305 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.522 4.900 -7.636 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.469 6.188 -6.920 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.913 3.177 -6.712 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.109 4.437 -6.949 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.535 3.332 -4.454 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.226 4.929 -4.659 1.00 0.00 H new ATOM 89 N ILE A 7 3.129 3.011 -5.028 1.00 0.00 N ATOM 90 CA ILE A 7 2.140 1.925 -5.033 1.00 0.00 C ATOM 91 C ILE A 7 1.207 1.875 -3.822 1.00 0.00 C ATOM 92 O ILE A 7 0.104 1.351 -3.965 1.00 0.00 O ATOM 93 CB ILE A 7 2.966 0.672 -5.330 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.453 -0.139 -6.522 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.069 -0.295 -4.149 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.319 0.660 -7.820 1.00 0.00 C ATOM 0 H ILE A 7 3.957 2.778 -4.480 1.00 0.00 H new ATOM 0 HA ILE A 7 1.374 2.068 -5.796 1.00 0.00 H new ATOM 0 HB ILE A 7 3.947 1.089 -5.557 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.129 -0.977 -6.694 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.481 -0.561 -6.267 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.669 -1.158 -4.437 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.540 0.210 -3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.071 -0.627 -3.862 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.950 0.008 -8.612 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.619 1.482 -7.671 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.293 1.060 -8.103 1.00 0.00 H new ATOM 108 N CYS A 8 1.618 2.398 -2.670 1.00 0.00 N ATOM 109 CA CYS A 8 0.805 2.393 -1.445 1.00 0.00 C ATOM 110 C CYS A 8 -0.592 2.954 -1.719 1.00 0.00 C ATOM 111 O CYS A 8 -0.863 4.154 -1.760 1.00 0.00 O ATOM 112 CB CYS A 8 1.489 3.084 -0.264 1.00 0.00 C ATOM 113 SG CYS A 8 3.001 2.280 0.384 1.00 0.00 S ATOM 0 H CYS A 8 2.529 2.841 -2.554 1.00 0.00 H new ATOM 0 HA CYS A 8 0.695 1.352 -1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.744 4.100 -0.564 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.768 3.163 0.550 1.00 0.00 H new ATOM 119 N ASN A 9 -1.453 1.950 -1.587 1.00 0.00 N ATOM 120 CA ASN A 9 -2.912 1.877 -1.748 1.00 0.00 C ATOM 121 C ASN A 9 -3.465 1.554 -3.137 1.00 0.00 C ATOM 122 O ASN A 9 -4.640 1.792 -3.414 1.00 0.00 O ATOM 123 CB ASN A 9 -3.641 3.070 -1.125 1.00 0.00 C ATOM 124 CG ASN A 9 -3.573 2.974 0.401 1.00 0.00 C ATOM 125 OD1 ASN A 9 -3.977 1.986 1.012 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.908 3.949 1.014 1.00 0.00 N ATOM 0 H ASN A 9 -1.094 1.031 -1.326 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.138 0.976 -1.177 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.187 4.002 -1.461 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.681 3.085 -1.452 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.722 3.888 2.015 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.584 4.758 0.483 1.00 0.00 H new ATOM 133 N LYS A 10 -2.630 0.987 -4.005 1.00 0.00 N ATOM 134 CA LYS A 10 -3.024 0.587 -5.364 1.00 0.00 C ATOM 135 C LYS A 10 -3.993 -0.578 -5.148 1.00 0.00 C ATOM 136 O LYS A 10 -3.586 -1.593 -4.584 1.00 0.00 O ATOM 137 CB LYS A 10 -1.797 0.306 -6.234 1.00 0.00 C ATOM 138 CG LYS A 10 -2.021 -0.562 -7.474 1.00 0.00 C ATOM 139 CD LYS A 10 -2.877 0.138 -8.532 1.00 0.00 C ATOM 140 CE LYS A 10 -3.021 -0.629 -9.848 1.00 0.00 C ATOM 141 NZ LYS A 10 -3.759 -1.896 -9.736 1.00 0.00 N ATOM 0 H LYS A 10 -1.653 0.789 -3.789 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.529 1.364 -5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.382 1.261 -6.557 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.042 -0.176 -5.613 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.057 -0.826 -7.908 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.504 -1.494 -7.179 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.870 0.313 -8.119 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.443 1.115 -8.743 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.527 0.009 -10.573 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.027 -0.836 -10.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.076 -2.197 -10.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.138 -2.625 -9.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.586 -1.763 -9.119 1.00 0.00 H new ATOM 155 N PRO A 11 -5.207 -0.495 -5.686 1.00 0.00 N ATOM 156 CA PRO A 11 -6.193 -1.570 -5.504 1.00 0.00 C ATOM 157 C PRO A 11 -5.884 -2.754 -6.422 1.00 0.00 C ATOM 158 O PRO A 11 -5.605 -2.587 -7.608 1.00 0.00 O ATOM 159 CB PRO A 11 -7.534 -0.952 -5.904 1.00 0.00 C ATOM 160 CG PRO A 11 -7.341 0.546 -5.661 1.00 0.00 C ATOM 161 CD PRO A 11 -5.867 0.781 -5.997 1.00 0.00 C ATOM 0 HA PRO A 11 -6.189 -1.945 -4.481 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.773 -1.159 -6.947 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.352 -1.351 -5.304 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.996 1.142 -6.296 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.564 0.816 -4.629 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.737 1.049 -7.046 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.451 1.597 -5.406 1.00 0.00 H new ATOM 169 N CYS A 12 -5.755 -3.884 -5.732 1.00 0.00 N ATOM 170 CA CYS A 12 -5.450 -5.225 -6.253 1.00 0.00 C ATOM 171 C CYS A 12 -5.624 -6.365 -5.248 1.00 0.00 C ATOM 172 O CYS A 12 -5.962 -6.162 -4.083 1.00 0.00 O ATOM 173 CB CYS A 12 -4.002 -5.238 -6.746 1.00 0.00 C ATOM 174 SG CYS A 12 -2.770 -4.399 -5.684 1.00 0.00 S ATOM 0 H CYS A 12 -5.868 -3.893 -4.718 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.172 -5.408 -7.049 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.694 -6.276 -6.872 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.973 -4.775 -7.733 1.00 0.00 H new ATOM 180 N LYS A 13 -5.313 -7.577 -5.699 1.00 0.00 N ATOM 181 CA LYS A 13 -5.413 -8.794 -4.880 1.00 0.00 C ATOM 182 C LYS A 13 -4.242 -9.771 -4.749 1.00 0.00 C ATOM 183 O LYS A 13 -4.294 -10.642 -3.882 1.00 0.00 O ATOM 184 CB LYS A 13 -6.712 -9.560 -5.139 1.00 0.00 C ATOM 185 CG LYS A 13 -7.873 -9.057 -4.278 1.00 0.00 C ATOM 186 CD LYS A 13 -7.787 -9.373 -2.783 1.00 0.00 C ATOM 187 CE LYS A 13 -6.763 -8.538 -2.012 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.561 -9.317 -1.682 1.00 0.00 N ATOM 0 H LYS A 13 -4.982 -7.750 -6.648 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.389 -8.318 -3.900 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.979 -9.469 -6.192 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.550 -10.620 -4.941 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.945 -7.976 -4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.798 -9.483 -4.666 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.770 -9.222 -2.336 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.541 -10.428 -2.662 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.481 -7.669 -2.606 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.216 -8.163 -1.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.778 -8.670 -1.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.755 -9.922 -0.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.299 -9.911 -2.494 1.00 0.00 H new ATOM 202 N THR A 14 -3.088 -9.286 -5.198 1.00 0.00 N ATOM 203 CA THR A 14 -1.810 -10.013 -5.195 1.00 0.00 C ATOM 204 C THR A 14 -0.690 -8.998 -4.958 1.00 0.00 C ATOM 205 O THR A 14 -0.795 -7.874 -5.446 1.00 0.00 O ATOM 206 CB THR A 14 -1.544 -10.726 -6.523 1.00 0.00 C ATOM 207 OG1 THR A 14 -1.817 -9.842 -7.613 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.300 -12.051 -6.636 1.00 0.00 C ATOM 0 H THR A 14 -3.008 -8.347 -5.588 1.00 0.00 H new ATOM 0 HA THR A 14 -1.850 -10.771 -4.412 1.00 0.00 H new ATOM 0 HB THR A 14 -0.488 -10.994 -6.562 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.643 -10.304 -8.460 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.077 -12.516 -7.596 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.991 -12.716 -5.830 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.372 -11.866 -6.563 1.00 0.00 H new ATOM 216 N HIS A 15 0.508 -9.491 -4.656 1.00 0.00 N ATOM 217 CA HIS A 15 1.633 -8.580 -4.403 1.00 0.00 C ATOM 218 C HIS A 15 2.339 -8.223 -5.712 1.00 0.00 C ATOM 219 O HIS A 15 3.174 -7.322 -5.767 1.00 0.00 O ATOM 220 CB HIS A 15 2.552 -9.269 -3.391 1.00 0.00 C ATOM 221 CG HIS A 15 3.764 -10.005 -3.963 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.852 -9.420 -4.458 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.689 -11.224 -4.491 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.388 -10.235 -5.361 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.637 -11.332 -5.417 1.00 0.00 N ATOM 0 H HIS A 15 0.727 -10.484 -4.581 1.00 0.00 H new ATOM 0 HA HIS A 15 1.297 -7.631 -3.987 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.910 -8.517 -2.688 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.957 -9.982 -2.820 1.00 0.00 H new ATOM 0 HD1 HIS A 15 5.212 -8.504 -4.191 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.981 -11.992 -4.215 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.275 -10.041 -5.945 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.766 -12.116 -6.056 1.00 0.00 H new ATOM 234 N ASP A 16 2.080 -9.052 -6.721 1.00 0.00 N ATOM 235 CA ASP A 16 2.578 -9.040 -8.103 1.00 0.00 C ATOM 236 C ASP A 16 2.104 -7.763 -8.800 1.00 0.00 C ATOM 237 O ASP A 16 2.881 -7.146 -9.527 1.00 0.00 O ATOM 238 CB ASP A 16 2.109 -10.362 -8.715 1.00 0.00 C ATOM 239 CG ASP A 16 2.521 -11.534 -7.823 1.00 0.00 C ATOM 240 OD1 ASP A 16 3.700 -11.941 -7.898 1.00 0.00 O ATOM 241 OD2 ASP A 16 1.784 -11.806 -6.850 1.00 0.00 O ATOM 0 H ASP A 16 1.445 -9.838 -6.578 1.00 0.00 H new ATOM 0 HA ASP A 16 3.663 -8.998 -8.200 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.026 -10.351 -8.836 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.539 -10.484 -9.709 1.00 0.00 H new ATOM 247 N ASP A 17 0.900 -7.301 -8.478 1.00 0.00 N ATOM 248 CA ASP A 17 0.333 -6.065 -9.038 1.00 0.00 C ATOM 249 C ASP A 17 1.111 -4.862 -8.501 1.00 0.00 C ATOM 250 O ASP A 17 1.395 -3.923 -9.243 1.00 0.00 O ATOM 251 CB ASP A 17 -1.152 -5.986 -8.680 1.00 0.00 C ATOM 252 CG ASP A 17 -1.880 -4.726 -9.150 1.00 0.00 C ATOM 253 OD1 ASP A 17 -2.817 -4.836 -9.970 1.00 0.00 O ATOM 254 OD2 ASP A 17 -1.650 -3.660 -8.540 1.00 0.00 O ATOM 0 H ASP A 17 0.281 -7.772 -7.818 1.00 0.00 H new ATOM 0 HA ASP A 17 0.419 -6.062 -10.125 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.656 -6.854 -9.104 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.250 -6.058 -7.597 1.00 0.00 H new ATOM 260 N CYS A 18 1.751 -5.075 -7.354 1.00 0.00 N ATOM 261 CA CYS A 18 2.567 -4.089 -6.631 1.00 0.00 C ATOM 262 C CYS A 18 4.065 -4.337 -6.824 1.00 0.00 C ATOM 263 O CYS A 18 4.866 -3.561 -6.306 1.00 0.00 O ATOM 264 CB CYS A 18 2.327 -4.248 -5.128 1.00 0.00 C ATOM 265 SG CYS A 18 0.596 -4.356 -4.547 1.00 0.00 S ATOM 0 H CYS A 18 1.717 -5.977 -6.878 1.00 0.00 H new ATOM 0 HA CYS A 18 2.287 -3.107 -7.013 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.847 -5.148 -4.799 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.798 -3.405 -4.623 1.00 0.00 H new ATOM 271 N SER A 19 4.449 -5.138 -7.813 1.00 0.00 N ATOM 272 CA SER A 19 5.836 -5.504 -8.135 1.00 0.00 C ATOM 273 C SER A 19 6.964 -4.471 -8.200 1.00 0.00 C ATOM 274 O SER A 19 8.108 -4.827 -7.928 1.00 0.00 O ATOM 275 CB SER A 19 5.865 -6.279 -9.455 1.00 0.00 C ATOM 276 OG SER A 19 5.250 -5.507 -10.489 1.00 0.00 O ATOM 0 H SER A 19 3.776 -5.573 -8.444 1.00 0.00 H new ATOM 0 HA SER A 19 6.084 -6.056 -7.228 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.895 -6.512 -9.727 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.343 -7.229 -9.340 1.00 0.00 H new ATOM 0 HG SER A 19 4.302 -5.745 -10.555 1.00 0.00 H new ATOM 282 N GLY A 20 6.640 -3.239 -8.584 1.00 0.00 N ATOM 283 CA GLY A 20 7.608 -2.138 -8.694 1.00 0.00 C ATOM 284 C GLY A 20 7.892 -1.417 -7.374 1.00 0.00 C ATOM 285 O GLY A 20 8.859 -0.665 -7.263 1.00 0.00 O ATOM 0 H GLY A 20 5.688 -2.968 -8.832 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.545 -2.531 -9.089 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.236 -1.413 -9.418 1.00 0.00 H new ATOM 289 N ALA A 21 7.087 -1.727 -6.363 1.00 0.00 N ATOM 290 CA ALA A 21 7.148 -1.171 -5.005 1.00 0.00 C ATOM 291 C ALA A 21 8.414 -1.529 -4.224 1.00 0.00 C ATOM 292 O ALA A 21 9.028 -2.580 -4.407 1.00 0.00 O ATOM 293 CB ALA A 21 6.009 -1.770 -4.176 1.00 0.00 C ATOM 0 H ALA A 21 6.334 -2.407 -6.468 1.00 0.00 H new ATOM 0 HA ALA A 21 7.103 -0.091 -5.142 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.043 -1.365 -3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.053 -1.518 -4.636 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.119 -2.854 -4.137 1.00 0.00 H new ATOM 299 N TRP A 22 8.704 -0.635 -3.284 1.00 0.00 N ATOM 300 CA TRP A 22 9.859 -0.752 -2.381 1.00 0.00 C ATOM 301 C TRP A 22 9.446 -1.010 -0.931 1.00 0.00 C ATOM 302 O TRP A 22 10.105 -1.747 -0.200 1.00 0.00 O ATOM 303 CB TRP A 22 10.788 0.458 -2.509 1.00 0.00 C ATOM 304 CG TRP A 22 10.125 1.810 -2.241 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.306 2.468 -3.057 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.165 2.517 -1.044 1.00 0.00 C ATOM 307 NE1 TRP A 22 8.828 3.544 -2.438 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.297 3.593 -1.196 1.00 0.00 C ATOM 309 CE3 TRP A 22 10.825 2.311 0.161 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.047 4.433 -0.117 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.591 3.167 1.231 1.00 0.00 C ATOM 312 CH2 TRP A 22 9.698 4.223 1.093 1.00 0.00 C ATOM 0 H TRP A 22 8.143 0.201 -3.121 1.00 0.00 H new ATOM 0 HA TRP A 22 10.421 -1.631 -2.695 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.620 0.334 -1.816 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.210 0.469 -3.514 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.066 2.173 -4.068 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.197 4.228 -2.854 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.517 1.489 0.266 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.347 5.249 -0.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.103 3.012 2.169 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.509 4.882 1.928 1.00 0.00 H new ATOM 323 N PHE A 23 8.286 -0.472 -0.565 1.00 0.00 N ATOM 324 CA PHE A 23 7.651 -0.567 0.757 1.00 0.00 C ATOM 325 C PHE A 23 6.386 -1.421 0.659 1.00 0.00 C ATOM 326 O PHE A 23 6.316 -2.498 1.251 1.00 0.00 O ATOM 327 CB PHE A 23 7.332 0.866 1.191 1.00 0.00 C ATOM 328 CG PHE A 23 7.068 1.039 2.688 1.00 0.00 C ATOM 329 CD1 PHE A 23 5.813 0.775 3.225 1.00 0.00 C ATOM 330 CD2 PHE A 23 8.092 1.498 3.507 1.00 0.00 C ATOM 331 CE1 PHE A 23 5.596 0.938 4.588 1.00 0.00 C ATOM 332 CE2 PHE A 23 7.867 1.684 4.866 1.00 0.00 C ATOM 333 CZ PHE A 23 6.622 1.387 5.410 1.00 0.00 C ATOM 0 H PHE A 23 7.726 0.076 -1.219 1.00 0.00 H new ATOM 0 HA PHE A 23 8.302 -1.044 1.490 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.164 1.511 0.906 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.457 1.212 0.640 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.009 0.444 2.585 1.00 0.00 H new ATOM 0 HD2 PHE A 23 9.064 1.711 3.087 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.627 0.715 5.009 1.00 0.00 H new ATOM 0 HE2 PHE A 23 8.658 2.059 5.499 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.453 1.505 6.470 1.00 0.00 H new ATOM 343 N CYS A 24 5.428 -0.990 -0.157 1.00 0.00 N ATOM 344 CA CYS A 24 4.142 -1.663 -0.389 1.00 0.00 C ATOM 345 C CYS A 24 4.150 -2.752 -1.464 1.00 0.00 C ATOM 346 O CYS A 24 3.178 -2.939 -2.195 1.00 0.00 O ATOM 347 CB CYS A 24 3.039 -0.629 -0.622 1.00 0.00 C ATOM 348 SG CYS A 24 2.565 0.343 0.854 1.00 0.00 S ATOM 0 H CYS A 24 5.524 -0.131 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 24 3.933 -2.217 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.366 0.059 -1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.155 -1.142 -1.000 1.00 0.00 H new ATOM 354 N GLN A 25 5.045 -3.713 -1.254 1.00 0.00 N ATOM 355 CA GLN A 25 5.265 -4.867 -2.139 1.00 0.00 C ATOM 356 C GLN A 25 4.251 -6.012 -2.093 1.00 0.00 C ATOM 357 O GLN A 25 4.404 -6.997 -2.812 1.00 0.00 O ATOM 358 CB GLN A 25 6.630 -5.464 -1.787 1.00 0.00 C ATOM 359 CG GLN A 25 7.766 -5.141 -2.760 1.00 0.00 C ATOM 360 CD GLN A 25 7.687 -5.865 -4.104 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.161 -6.964 -4.275 1.00 0.00 O ATOM 362 NE2 GLN A 25 8.314 -5.225 -5.086 1.00 0.00 N ATOM 0 H GLN A 25 5.659 -3.716 -0.440 1.00 0.00 H new ATOM 0 HA GLN A 25 5.172 -4.455 -3.144 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.915 -5.113 -0.795 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.527 -6.547 -1.724 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.774 -4.066 -2.943 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.714 -5.391 -2.284 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.740 -4.315 -4.911 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.369 -5.644 -6.014 1.00 0.00 H new ATOM 371 N ALA A 26 3.177 -5.827 -1.331 1.00 0.00 N ATOM 372 CA ALA A 26 2.103 -6.818 -1.161 1.00 0.00 C ATOM 373 C ALA A 26 0.708 -6.188 -1.182 1.00 0.00 C ATOM 374 O ALA A 26 0.514 -5.088 -0.667 1.00 0.00 O ATOM 375 CB ALA A 26 2.262 -7.515 0.190 1.00 0.00 C ATOM 0 H ALA A 26 3.020 -4.970 -0.801 1.00 0.00 H new ATOM 0 HA ALA A 26 2.188 -7.514 -1.996 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.466 -8.249 0.316 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.229 -8.017 0.229 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.204 -6.776 0.990 1.00 0.00 H new ATOM 381 N CYS A 27 -0.215 -6.789 -1.927 1.00 0.00 N ATOM 382 CA CYS A 27 -1.581 -6.246 -1.969 1.00 0.00 C ATOM 383 C CYS A 27 -2.368 -7.030 -0.916 1.00 0.00 C ATOM 384 O CYS A 27 -2.923 -8.096 -1.177 1.00 0.00 O ATOM 385 CB CYS A 27 -2.147 -6.307 -3.388 1.00 0.00 C ATOM 386 SG CYS A 27 -3.221 -4.871 -3.752 1.00 0.00 S ATOM 0 H CYS A 27 -0.058 -7.623 -2.493 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.632 -5.185 -1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.327 -6.339 -4.106 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.716 -7.228 -3.513 1.00 0.00 H new ATOM 392 N TRP A 28 -2.696 -6.276 0.130 1.00 0.00 N ATOM 393 CA TRP A 28 -3.420 -6.759 1.315 1.00 0.00 C ATOM 394 C TRP A 28 -4.893 -7.110 1.097 1.00 0.00 C ATOM 395 O TRP A 28 -5.514 -6.722 0.109 1.00 0.00 O ATOM 396 CB TRP A 28 -3.325 -5.749 2.459 1.00 0.00 C ATOM 397 CG TRP A 28 -1.906 -5.554 2.998 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.771 -5.620 2.307 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.561 -5.425 4.339 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.265 -5.608 3.142 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.173 -5.478 4.391 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.282 -5.241 5.513 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.502 -5.358 5.600 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.609 -5.121 6.724 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.222 -5.177 6.772 1.00 0.00 C ATOM 0 H TRP A 28 -2.462 -5.285 0.184 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.917 -7.694 1.562 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.708 -4.788 2.115 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.971 -6.076 3.274 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.701 -5.675 1.231 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.244 -5.686 2.867 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.360 -5.191 5.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.581 -5.405 5.628 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.170 -4.983 7.636 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.292 -5.080 7.717 1.00 0.00 H new ATOM 416 N ASN A 29 -5.259 -8.154 1.836 1.00 0.00 N ATOM 417 CA ASN A 29 -6.610 -8.734 1.842 1.00 0.00 C ATOM 418 C ASN A 29 -7.806 -7.839 2.174 1.00 0.00 C ATOM 419 O ASN A 29 -8.475 -7.353 1.263 1.00 0.00 O ATOM 420 CB ASN A 29 -6.672 -10.070 2.585 1.00 0.00 C ATOM 421 CG ASN A 29 -6.201 -11.218 1.690 1.00 0.00 C ATOM 422 OD1 ASN A 29 -6.070 -11.103 0.472 1.00 0.00 O ATOM 423 ND2 ASN A 29 -5.966 -12.381 2.288 1.00 0.00 N ATOM 0 H ASN A 29 -4.614 -8.635 2.463 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.758 -8.896 0.774 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.050 -10.022 3.479 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.693 -10.258 2.917 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.674 -13.188 1.737 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.077 -12.467 3.298 1.00 0.00 H new ATOM 430 N SER A 30 -7.858 -7.415 3.434 1.00 0.00 N ATOM 431 CA SER A 30 -8.924 -6.555 3.967 1.00 0.00 C ATOM 432 C SER A 30 -8.936 -5.156 3.346 1.00 0.00 C ATOM 433 O SER A 30 -9.980 -4.708 2.875 1.00 0.00 O ATOM 434 CB SER A 30 -8.747 -6.421 5.481 1.00 0.00 C ATOM 435 OG SER A 30 -7.411 -5.981 5.741 1.00 0.00 O ATOM 0 H SER A 30 -7.152 -7.660 4.128 1.00 0.00 H new ATOM 0 HA SER A 30 -9.873 -7.029 3.715 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.466 -5.709 5.886 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.934 -7.377 5.971 1.00 0.00 H new ATOM 0 HG SER A 30 -7.280 -5.888 6.708 1.00 0.00 H new ATOM 441 N ALA A 31 -7.741 -4.611 3.144 1.00 0.00 N ATOM 442 CA ALA A 31 -7.571 -3.277 2.551 1.00 0.00 C ATOM 443 C ALA A 31 -7.659 -3.299 1.024 1.00 0.00 C ATOM 444 O ALA A 31 -8.221 -2.360 0.461 1.00 0.00 O ATOM 445 CB ALA A 31 -6.217 -2.709 2.982 1.00 0.00 C ATOM 0 H ALA A 31 -6.864 -5.073 3.383 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.385 -2.647 2.909 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.082 -1.719 2.546 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.183 -2.635 4.069 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.420 -3.368 2.638 1.00 0.00 H new ATOM 451 N ARG A 32 -7.338 -4.444 0.428 1.00 0.00 N ATOM 452 CA ARG A 32 -7.327 -4.745 -1.010 1.00 0.00 C ATOM 453 C ARG A 32 -6.507 -3.761 -1.848 1.00 0.00 C ATOM 454 O ARG A 32 -6.676 -3.618 -3.058 1.00 0.00 O ATOM 455 CB ARG A 32 -8.738 -5.006 -1.543 1.00 0.00 C ATOM 456 CG ARG A 32 -9.566 -3.735 -1.745 1.00 0.00 C ATOM 457 CD ARG A 32 -11.073 -3.988 -1.797 1.00 0.00 C ATOM 458 NE ARG A 32 -11.517 -4.427 -0.467 1.00 0.00 N ATOM 459 CZ ARG A 32 -12.108 -3.669 0.467 1.00 0.00 C ATOM 460 NH1 ARG A 32 -12.021 -2.331 0.450 1.00 0.00 N ATOM 461 NH2 ARG A 32 -12.551 -4.254 1.588 1.00 0.00 N ATOM 0 H ARG A 32 -7.055 -5.255 0.979 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.782 -5.682 -1.125 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -8.665 -5.536 -2.493 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -9.262 -5.664 -0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.351 -3.039 -0.935 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.255 -3.252 -2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.600 -3.080 -2.092 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.304 -4.748 -2.544 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.360 -5.407 -0.231 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.494 -1.864 -0.288 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.482 -1.781 1.175 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.436 -5.259 1.719 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.004 -3.694 2.311 1.00 0.00 H new ATOM 475 N THR A 33 -5.490 -3.220 -1.184 1.00 0.00 N ATOM 476 CA THR A 33 -4.557 -2.238 -1.758 1.00 0.00 C ATOM 477 C THR A 33 -3.117 -2.553 -1.344 1.00 0.00 C ATOM 478 O THR A 33 -2.877 -3.448 -0.536 1.00 0.00 O ATOM 479 CB THR A 33 -4.937 -0.843 -1.259 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.916 -0.855 0.171 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.293 -0.356 -1.775 1.00 0.00 C ATOM 0 H THR A 33 -5.282 -3.452 -0.213 1.00 0.00 H new ATOM 0 HA THR A 33 -4.621 -2.281 -2.845 1.00 0.00 H new ATOM 0 HB THR A 33 -4.206 -0.137 -1.654 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.624 0.020 0.501 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.496 0.640 -1.380 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.276 -0.318 -2.864 1.00 0.00 H new ATOM 0 HG23 THR A 33 -7.074 -1.042 -1.448 1.00 0.00 H new ATOM 489 N CYS A 34 -2.214 -2.067 -2.191 1.00 0.00 N ATOM 490 CA CYS A 34 -0.760 -2.216 -2.030 1.00 0.00 C ATOM 491 C CYS A 34 -0.188 -1.624 -0.741 1.00 0.00 C ATOM 492 O CYS A 34 -0.308 -0.427 -0.483 1.00 0.00 O ATOM 493 CB CYS A 34 0.022 -1.649 -3.216 1.00 0.00 C ATOM 494 SG CYS A 34 -0.199 -2.498 -4.822 1.00 0.00 S ATOM 0 H CYS A 34 -2.473 -1.546 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.630 -3.297 -1.977 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.259 -0.603 -3.341 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.082 -1.666 -2.965 1.00 0.00 H new ATOM 500 N GLY A 35 -0.124 -2.581 0.181 1.00 0.00 N ATOM 501 CA GLY A 35 0.368 -2.501 1.565 1.00 0.00 C ATOM 502 C GLY A 35 1.825 -2.962 1.647 1.00 0.00 C ATOM 503 O GLY A 35 2.280 -3.637 0.725 1.00 0.00 O ATOM 0 H GLY A 35 -0.445 -3.524 -0.037 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.284 -1.477 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.252 -3.120 2.213 1.00 0.00 H new ATOM 507 N PRO A 36 2.494 -2.822 2.787 1.00 0.00 N ATOM 508 CA PRO A 36 3.895 -3.247 2.933 1.00 0.00 C ATOM 509 C PRO A 36 4.040 -4.743 2.642 1.00 0.00 C ATOM 510 O PRO A 36 3.057 -5.469 2.780 1.00 0.00 O ATOM 511 CB PRO A 36 4.307 -2.827 4.345 1.00 0.00 C ATOM 512 CG PRO A 36 2.996 -2.768 5.130 1.00 0.00 C ATOM 513 CD PRO A 36 1.916 -2.460 4.090 1.00 0.00 C ATOM 0 HA PRO A 36 4.564 -2.776 2.212 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.000 -3.544 4.785 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.809 -1.860 4.340 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.797 -3.713 5.635 1.00 0.00 H new ATOM 0 HG3 PRO A 36 3.033 -1.997 5.899 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.010 -3.032 4.287 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.639 -1.406 4.115 1.00 0.00 H new ATOM 521 N TYR A 37 5.265 -5.250 2.539 1.00 0.00 N ATOM 522 CA TYR A 37 5.411 -6.681 2.237 1.00 0.00 C ATOM 523 C TYR A 37 4.980 -7.686 3.308 1.00 0.00 C ATOM 524 O TYR A 37 4.428 -8.730 2.963 1.00 0.00 O ATOM 525 CB TYR A 37 6.801 -7.005 1.686 1.00 0.00 C ATOM 526 CG TYR A 37 6.842 -8.170 0.694 1.00 0.00 C ATOM 527 CD1 TYR A 37 5.704 -8.829 0.244 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.054 -8.429 0.065 1.00 0.00 C ATOM 529 CE1 TYR A 37 5.763 -9.713 -0.828 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.124 -9.293 -1.022 1.00 0.00 C ATOM 531 CZ TYR A 37 6.972 -9.918 -1.481 1.00 0.00 C ATOM 532 OH TYR A 37 6.964 -10.522 -2.700 1.00 0.00 O ATOM 0 H TYR A 37 6.134 -4.728 2.652 1.00 0.00 H new ATOM 0 HA TYR A 37 4.660 -6.831 1.461 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.199 -6.116 1.197 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.463 -7.233 2.521 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.758 -8.652 0.735 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.954 -7.953 0.426 1.00 0.00 H new ATOM 0 HE1 TYR A 37 4.875 -10.236 -1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 37 9.071 -9.477 -1.508 1.00 0.00 H new ATOM 0 HH TYR A 37 7.882 -10.596 -3.034 1.00 0.00 H new