USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 181 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 11 GLN : amide:sc= 0.674 X(o=1.3,f=1.2) USER MOD Set 1.2: A 13 SER OG : rot -159:sc= 0.606 USER MOD Single : A 7 MET CE :methyl 167:sc=-0.00471 (180deg=-0.22) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.401 K(o=0.4,f=-4.1!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -8.399 1.378 -4.855 1.00 0.00 N ATOM 11 CA CYS A 2 -7.636 1.279 -3.597 1.00 0.00 C ATOM 12 C CYS A 2 -8.378 1.941 -2.409 1.00 0.00 C ATOM 13 O CYS A 2 -8.764 3.113 -2.536 1.00 0.00 O ATOM 14 CB CYS A 2 -6.257 1.921 -3.815 1.00 0.00 C ATOM 15 SG CYS A 2 -5.107 1.805 -2.417 1.00 0.00 S ATOM 0 HA CYS A 2 -7.522 0.227 -3.334 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.792 1.455 -4.684 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.401 2.974 -4.057 1.00 0.00 H new ATOM 20 N PRO A 3 -8.587 1.244 -1.268 1.00 0.00 N ATOM 21 CA PRO A 3 -9.237 1.817 -0.088 1.00 0.00 C ATOM 22 C PRO A 3 -8.322 2.816 0.637 1.00 0.00 C ATOM 23 O PRO A 3 -7.104 2.813 0.454 1.00 0.00 O ATOM 24 CB PRO A 3 -9.597 0.621 0.802 1.00 0.00 C ATOM 25 CG PRO A 3 -8.514 -0.398 0.466 1.00 0.00 C ATOM 26 CD PRO A 3 -8.288 -0.164 -1.026 1.00 0.00 C ATOM 0 HA PRO A 3 -10.123 2.391 -0.359 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -9.586 0.887 1.859 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.593 0.239 0.580 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -7.606 -0.230 1.045 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -8.839 -1.418 0.672 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -7.260 -0.397 -1.305 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -8.934 -0.807 -1.623 1.00 0.00 H new ATOM 34 N ARG A 4 -8.912 3.640 1.513 1.00 0.00 N ATOM 35 CA ARG A 4 -8.226 4.692 2.292 1.00 0.00 C ATOM 36 C ARG A 4 -7.335 4.178 3.446 1.00 0.00 C ATOM 37 O ARG A 4 -6.966 4.934 4.348 1.00 0.00 O ATOM 38 CB ARG A 4 -9.265 5.728 2.768 1.00 0.00 C ATOM 39 CG ARG A 4 -10.287 5.168 3.780 1.00 0.00 C ATOM 40 CD ARG A 4 -11.311 6.222 4.225 1.00 0.00 C ATOM 41 NE ARG A 4 -10.688 7.296 5.026 1.00 0.00 N ATOM 42 CZ ARG A 4 -10.462 8.555 4.659 1.00 0.00 C ATOM 43 NH1 ARG A 4 -10.788 9.016 3.469 1.00 0.00 N ATOM 44 NH2 ARG A 4 -9.889 9.383 5.507 1.00 0.00 N ATOM 0 H ARG A 4 -9.912 3.595 1.709 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.511 5.167 1.620 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.743 6.570 3.222 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.801 6.115 1.901 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.811 4.323 3.333 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.758 4.789 4.654 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -11.790 6.656 3.347 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -12.095 5.741 4.810 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.397 7.043 5.970 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.232 8.400 2.788 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -10.597 9.989 3.229 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.622 9.058 6.436 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.712 10.350 5.235 1.00 0.00 H new ATOM 58 N ILE A 5 -7.006 2.884 3.447 1.00 0.00 N ATOM 59 CA ILE A 5 -6.207 2.197 4.479 1.00 0.00 C ATOM 60 C ILE A 5 -4.715 2.484 4.243 1.00 0.00 C ATOM 61 O ILE A 5 -4.172 2.130 3.192 1.00 0.00 O ATOM 62 CB ILE A 5 -6.517 0.675 4.464 1.00 0.00 C ATOM 63 CG1 ILE A 5 -8.013 0.418 4.781 1.00 0.00 C ATOM 64 CG2 ILE A 5 -5.620 -0.078 5.467 1.00 0.00 C ATOM 65 CD1 ILE A 5 -8.465 -1.032 4.559 1.00 0.00 C ATOM 0 H ILE A 5 -7.299 2.255 2.699 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.470 2.572 5.468 1.00 0.00 H new ATOM 0 HB ILE A 5 -6.305 0.298 3.464 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -8.205 0.691 5.819 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -8.622 1.075 4.160 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.856 -1.142 5.438 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.573 0.069 5.201 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -5.796 0.306 6.472 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.523 -1.125 4.804 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.309 -1.306 3.516 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -7.885 -1.696 5.200 1.00 0.00 H new ATOM 77 N LEU A 6 -4.040 3.097 5.224 1.00 0.00 N ATOM 78 CA LEU A 6 -2.582 3.264 5.219 1.00 0.00 C ATOM 79 C LEU A 6 -1.909 1.934 5.598 1.00 0.00 C ATOM 80 O LEU A 6 -2.330 1.264 6.545 1.00 0.00 O ATOM 81 CB LEU A 6 -2.193 4.414 6.172 1.00 0.00 C ATOM 82 CG LEU A 6 -0.701 4.814 6.126 1.00 0.00 C ATOM 83 CD1 LEU A 6 -0.297 5.376 4.753 1.00 0.00 C ATOM 84 CD2 LEU A 6 -0.419 5.865 7.208 1.00 0.00 C ATOM 0 H LEU A 6 -4.493 3.493 6.048 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.233 3.532 4.222 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.797 5.288 5.930 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.446 4.124 7.192 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.112 3.915 6.306 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.759 5.644 4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.470 4.622 3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.893 6.261 4.533 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.633 6.147 7.176 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.036 6.745 7.030 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.653 5.450 8.188 1.00 0.00 H new ATOM 96 N MET A 7 -0.863 1.552 4.859 1.00 0.00 N ATOM 97 CA MET A 7 -0.234 0.225 4.936 1.00 0.00 C ATOM 98 C MET A 7 1.179 0.299 4.355 1.00 0.00 C ATOM 99 O MET A 7 1.343 0.895 3.290 1.00 0.00 O ATOM 100 CB MET A 7 -1.104 -0.770 4.139 1.00 0.00 C ATOM 101 CG MET A 7 -0.655 -2.232 4.259 1.00 0.00 C ATOM 102 SD MET A 7 -0.837 -2.976 5.902 1.00 0.00 S ATOM 103 CE MET A 7 -2.646 -3.036 6.012 1.00 0.00 C ATOM 0 H MET A 7 -0.419 2.167 4.177 1.00 0.00 H new ATOM 0 HA MET A 7 -0.160 -0.109 5.971 1.00 0.00 H new ATOM 0 HB2 MET A 7 -2.136 -0.689 4.481 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.094 -0.483 3.087 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.224 -2.828 3.545 1.00 0.00 H new ATOM 0 HG3 MET A 7 0.393 -2.297 3.965 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.939 -3.670 6.849 1.00 0.00 H new ATOM 0 HE2 MET A 7 -3.035 -2.029 6.166 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.053 -3.445 5.087 1.00 0.00 H new ATOM 113 N ARG A 8 2.188 -0.282 5.016 1.00 0.00 N ATOM 114 CA ARG A 8 3.556 -0.358 4.472 1.00 0.00 C ATOM 115 C ARG A 8 3.778 -1.613 3.623 1.00 0.00 C ATOM 116 O ARG A 8 3.134 -2.647 3.816 1.00 0.00 O ATOM 117 CB ARG A 8 4.632 -0.215 5.562 1.00 0.00 C ATOM 118 CG ARG A 8 4.708 1.245 6.032 1.00 0.00 C ATOM 119 CD ARG A 8 5.985 1.596 6.807 1.00 0.00 C ATOM 120 NE ARG A 8 7.199 1.539 5.964 1.00 0.00 N ATOM 121 CZ ARG A 8 7.593 2.417 5.045 1.00 0.00 C ATOM 122 NH1 ARG A 8 6.881 3.475 4.716 1.00 0.00 N ATOM 123 NH2 ARG A 8 8.743 2.242 4.430 1.00 0.00 N ATOM 0 H ARG A 8 2.084 -0.710 5.936 1.00 0.00 H new ATOM 0 HA ARG A 8 3.662 0.499 3.807 1.00 0.00 H new ATOM 0 HB2 ARG A 8 4.398 -0.866 6.404 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.600 -0.532 5.174 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.634 1.898 5.162 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.845 1.456 6.663 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.886 2.597 7.227 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.097 0.908 7.645 1.00 0.00 H new ATOM 0 HE ARG A 8 7.806 0.731 6.104 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.986 3.649 5.172 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.225 4.120 4.005 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.326 1.437 4.659 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.051 2.911 3.725 1.00 0.00 H new ATOM 137 N CYS A 9 4.709 -1.504 2.676 1.00 0.00 N ATOM 138 CA CYS A 9 4.945 -2.485 1.611 1.00 0.00 C ATOM 139 C CYS A 9 6.385 -2.482 1.070 1.00 0.00 C ATOM 140 O CYS A 9 7.128 -1.505 1.200 1.00 0.00 O ATOM 141 CB CYS A 9 3.958 -2.177 0.475 1.00 0.00 C ATOM 142 SG CYS A 9 4.110 -0.505 -0.214 1.00 0.00 S ATOM 0 H CYS A 9 5.342 -0.705 2.625 1.00 0.00 H new ATOM 0 HA CYS A 9 4.793 -3.480 2.028 1.00 0.00 H new ATOM 0 HB2 CYS A 9 4.106 -2.902 -0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.942 -2.314 0.845 1.00 0.00 H new ATOM 147 N LYS A 10 6.757 -3.592 0.431 1.00 0.00 N ATOM 148 CA LYS A 10 7.977 -3.764 -0.372 1.00 0.00 C ATOM 149 C LYS A 10 7.637 -3.982 -1.863 1.00 0.00 C ATOM 150 O LYS A 10 8.451 -3.670 -2.737 1.00 0.00 O ATOM 151 CB LYS A 10 8.781 -4.957 0.180 1.00 0.00 C ATOM 152 CG LYS A 10 9.317 -4.699 1.600 1.00 0.00 C ATOM 153 CD LYS A 10 10.115 -5.884 2.165 1.00 0.00 C ATOM 154 CE LYS A 10 11.411 -6.141 1.383 1.00 0.00 C ATOM 155 NZ LYS A 10 12.206 -7.244 1.984 1.00 0.00 N ATOM 0 H LYS A 10 6.190 -4.440 0.458 1.00 0.00 H new ATOM 0 HA LYS A 10 8.577 -2.857 -0.303 1.00 0.00 H new ATOM 0 HB2 LYS A 10 8.148 -5.844 0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.616 -5.168 -0.488 1.00 0.00 H new ATOM 0 HG2 LYS A 10 9.952 -3.813 1.587 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.481 -4.482 2.264 1.00 0.00 H new ATOM 0 HD2 LYS A 10 10.356 -5.691 3.210 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.495 -6.780 2.141 1.00 0.00 H new ATOM 0 HE2 LYS A 10 11.169 -6.388 0.349 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.010 -5.230 1.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.074 -7.389 1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.458 -6.997 2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 11.643 -8.119 1.981 1.00 0.00 H new ATOM 169 N GLN A 11 6.427 -4.473 -2.156 1.00 0.00 N ATOM 170 CA GLN A 11 5.863 -4.662 -3.495 1.00 0.00 C ATOM 171 C GLN A 11 4.329 -4.541 -3.454 1.00 0.00 C ATOM 172 O GLN A 11 3.718 -4.575 -2.386 1.00 0.00 O ATOM 173 CB GLN A 11 6.328 -6.014 -4.078 1.00 0.00 C ATOM 174 CG GLN A 11 5.907 -7.243 -3.251 1.00 0.00 C ATOM 175 CD GLN A 11 6.500 -8.534 -3.823 1.00 0.00 C ATOM 176 OE1 GLN A 11 7.643 -8.893 -3.558 1.00 0.00 O ATOM 177 NE2 GLN A 11 5.778 -9.277 -4.639 1.00 0.00 N ATOM 0 H GLN A 11 5.780 -4.765 -1.423 1.00 0.00 H new ATOM 0 HA GLN A 11 6.228 -3.877 -4.157 1.00 0.00 H new ATOM 0 HB2 GLN A 11 5.929 -6.117 -5.087 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.415 -6.004 -4.164 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.234 -7.117 -2.219 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.820 -7.317 -3.235 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.825 -8.999 -4.874 1.00 0.00 H new ATOM 0 HE22 GLN A 11 6.172 -10.130 -5.035 1.00 0.00 H new ATOM 186 N ASP A 12 3.689 -4.412 -4.621 1.00 0.00 N ATOM 187 CA ASP A 12 2.232 -4.205 -4.754 1.00 0.00 C ATOM 188 C ASP A 12 1.409 -5.371 -4.170 1.00 0.00 C ATOM 189 O ASP A 12 0.268 -5.191 -3.748 1.00 0.00 O ATOM 190 CB ASP A 12 1.882 -4.044 -6.244 1.00 0.00 C ATOM 191 CG ASP A 12 2.805 -3.074 -7.002 1.00 0.00 C ATOM 192 OD1 ASP A 12 2.783 -1.858 -6.710 1.00 0.00 O ATOM 193 OD2 ASP A 12 3.561 -3.543 -7.886 1.00 0.00 O ATOM 0 H ASP A 12 4.172 -4.448 -5.519 1.00 0.00 H new ATOM 0 HA ASP A 12 1.977 -3.309 -4.188 1.00 0.00 H new ATOM 0 HB2 ASP A 12 1.926 -5.021 -6.725 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.854 -3.692 -6.329 1.00 0.00 H new ATOM 198 N SER A 13 2.001 -6.566 -4.120 1.00 0.00 N ATOM 199 CA SER A 13 1.424 -7.784 -3.532 1.00 0.00 C ATOM 200 C SER A 13 1.212 -7.694 -2.005 1.00 0.00 C ATOM 201 O SER A 13 0.443 -8.482 -1.446 1.00 0.00 O ATOM 202 CB SER A 13 2.341 -8.986 -3.827 1.00 0.00 C ATOM 203 OG SER A 13 2.893 -8.958 -5.141 1.00 0.00 O ATOM 0 H SER A 13 2.934 -6.721 -4.503 1.00 0.00 H new ATOM 0 HA SER A 13 0.443 -7.907 -3.991 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.152 -9.004 -3.099 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.775 -9.908 -3.697 1.00 0.00 H new ATOM 0 HG SER A 13 3.177 -9.861 -5.396 1.00 0.00 H new ATOM 209 N ASP A 14 1.867 -6.745 -1.320 1.00 0.00 N ATOM 210 CA ASP A 14 1.656 -6.469 0.110 1.00 0.00 C ATOM 211 C ASP A 14 0.424 -5.574 0.358 1.00 0.00 C ATOM 212 O ASP A 14 -0.084 -5.508 1.480 1.00 0.00 O ATOM 213 CB ASP A 14 2.892 -5.768 0.697 1.00 0.00 C ATOM 214 CG ASP A 14 4.204 -6.551 0.542 1.00 0.00 C ATOM 215 OD1 ASP A 14 4.252 -7.746 0.926 1.00 0.00 O ATOM 216 OD2 ASP A 14 5.203 -5.938 0.096 1.00 0.00 O ATOM 0 H ASP A 14 2.567 -6.140 -1.748 1.00 0.00 H new ATOM 0 HA ASP A 14 1.487 -7.430 0.596 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.005 -4.796 0.216 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.719 -5.581 1.757 1.00 0.00 H new ATOM 221 N CYS A 15 -0.044 -4.866 -0.677 1.00 0.00 N ATOM 222 CA CYS A 15 -1.096 -3.852 -0.592 1.00 0.00 C ATOM 223 C CYS A 15 -2.523 -4.411 -0.743 1.00 0.00 C ATOM 224 O CYS A 15 -2.732 -5.566 -1.136 1.00 0.00 O ATOM 225 CB CYS A 15 -0.793 -2.754 -1.626 1.00 0.00 C ATOM 226 SG CYS A 15 0.750 -1.858 -1.328 1.00 0.00 S ATOM 0 H CYS A 15 0.312 -4.989 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.083 -3.436 0.415 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.752 -3.206 -2.617 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.618 -2.041 -1.635 1.00 0.00 H new ATOM 231 N LEU A 16 -3.515 -3.568 -0.425 1.00 0.00 N ATOM 232 CA LEU A 16 -4.942 -3.870 -0.583 1.00 0.00 C ATOM 233 C LEU A 16 -5.332 -3.904 -2.078 1.00 0.00 C ATOM 234 O LEU A 16 -4.544 -3.537 -2.955 1.00 0.00 O ATOM 235 CB LEU A 16 -5.796 -2.858 0.226 1.00 0.00 C ATOM 236 CG LEU A 16 -5.611 -2.772 1.761 1.00 0.00 C ATOM 237 CD1 LEU A 16 -5.671 -4.149 2.434 1.00 0.00 C ATOM 238 CD2 LEU A 16 -4.340 -2.025 2.201 1.00 0.00 C ATOM 0 H LEU A 16 -3.343 -2.638 -0.043 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.144 -4.863 -0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.605 -1.866 -0.184 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.844 -3.086 0.034 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.459 -2.177 2.100 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.536 -4.035 3.510 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.640 -4.608 2.237 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.880 -4.784 2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.286 -2.009 3.290 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.463 -2.533 1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -4.370 -1.002 1.825 1.00 0.00 H new ATOM 250 N ALA A 17 -6.554 -4.343 -2.387 1.00 0.00 N ATOM 251 CA ALA A 17 -7.035 -4.485 -3.765 1.00 0.00 C ATOM 252 C ALA A 17 -7.033 -3.157 -4.543 1.00 0.00 C ATOM 253 O ALA A 17 -7.474 -2.124 -4.033 1.00 0.00 O ATOM 254 CB ALA A 17 -8.443 -5.070 -3.735 1.00 0.00 C ATOM 0 H ALA A 17 -7.243 -4.612 -1.684 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.349 -5.150 -4.289 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -8.813 -5.181 -4.754 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.421 -6.045 -3.249 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.103 -4.403 -3.180 1.00 0.00 H new ATOM 260 N GLY A 18 -6.541 -3.189 -5.786 1.00 0.00 N ATOM 261 CA GLY A 18 -6.438 -2.024 -6.679 1.00 0.00 C ATOM 262 C GLY A 18 -5.292 -1.064 -6.336 1.00 0.00 C ATOM 263 O GLY A 18 -5.017 -0.149 -7.113 1.00 0.00 O ATOM 0 H GLY A 18 -6.193 -4.048 -6.213 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -6.307 -2.376 -7.702 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.378 -1.474 -6.649 1.00 0.00 H new ATOM 267 N CYS A 19 -4.623 -1.253 -5.194 1.00 0.00 N ATOM 268 CA CYS A 19 -3.497 -0.409 -4.758 1.00 0.00 C ATOM 269 C CYS A 19 -2.157 -0.745 -5.440 1.00 0.00 C ATOM 270 O CYS A 19 -1.961 -1.850 -5.955 1.00 0.00 O ATOM 271 CB CYS A 19 -3.302 -0.548 -3.243 1.00 0.00 C ATOM 272 SG CYS A 19 -4.737 -0.186 -2.201 1.00 0.00 S ATOM 0 H CYS A 19 -4.847 -2.001 -4.538 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.765 0.608 -5.045 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.978 -1.568 -3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.488 0.112 -2.943 1.00 0.00 H new ATOM 277 N VAL A 20 -1.216 0.198 -5.370 1.00 0.00 N ATOM 278 CA VAL A 20 0.207 0.039 -5.721 1.00 0.00 C ATOM 279 C VAL A 20 1.087 0.383 -4.519 1.00 0.00 C ATOM 280 O VAL A 20 0.701 1.186 -3.670 1.00 0.00 O ATOM 281 CB VAL A 20 0.648 0.906 -6.924 1.00 0.00 C ATOM 282 CG1 VAL A 20 -0.022 0.407 -8.217 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.378 2.412 -6.760 1.00 0.00 C ATOM 0 H VAL A 20 -1.431 1.143 -5.052 1.00 0.00 H new ATOM 0 HA VAL A 20 0.329 -1.005 -6.009 1.00 0.00 H new ATOM 0 HB VAL A 20 1.731 0.792 -6.977 1.00 0.00 H new ATOM 0 HG11 VAL A 20 0.298 1.027 -9.055 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.266 -0.628 -8.400 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.105 0.469 -8.113 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.719 2.942 -7.650 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.691 2.578 -6.626 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.915 2.785 -5.888 1.00 0.00 H new ATOM 293 N CYS A 21 2.287 -0.196 -4.458 1.00 0.00 N ATOM 294 CA CYS A 21 3.318 0.178 -3.490 1.00 0.00 C ATOM 295 C CYS A 21 4.165 1.343 -4.033 1.00 0.00 C ATOM 296 O CYS A 21 5.022 1.157 -4.906 1.00 0.00 O ATOM 297 CB CYS A 21 4.174 -1.049 -3.156 1.00 0.00 C ATOM 298 SG CYS A 21 5.346 -0.747 -1.810 1.00 0.00 S ATOM 0 H CYS A 21 2.573 -0.946 -5.087 1.00 0.00 H new ATOM 0 HA CYS A 21 2.851 0.524 -2.568 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.521 -1.878 -2.883 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.723 -1.356 -4.046 1.00 0.00 H new ATOM 303 N GLY A 22 3.903 2.557 -3.538 1.00 0.00 N ATOM 304 CA GLY A 22 4.587 3.794 -3.950 1.00 0.00 C ATOM 305 C GLY A 22 6.034 3.931 -3.426 1.00 0.00 C ATOM 306 O GLY A 22 6.442 3.156 -2.553 1.00 0.00 O ATOM 0 H GLY A 22 3.193 2.714 -2.823 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.602 3.840 -5.039 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.006 4.648 -3.603 1.00 0.00 H new ATOM 310 N PRO A 23 6.815 4.914 -3.932 1.00 0.00 N ATOM 311 CA PRO A 23 8.231 5.115 -3.587 1.00 0.00 C ATOM 312 C PRO A 23 8.511 5.357 -2.097 1.00 0.00 C ATOM 313 O PRO A 23 9.582 5.001 -1.609 1.00 0.00 O ATOM 314 CB PRO A 23 8.688 6.328 -4.408 1.00 0.00 C ATOM 315 CG PRO A 23 7.740 6.335 -5.602 1.00 0.00 C ATOM 316 CD PRO A 23 6.432 5.842 -4.991 1.00 0.00 C ATOM 0 HA PRO A 23 8.776 4.198 -3.814 1.00 0.00 H new ATOM 0 HB2 PRO A 23 8.615 7.251 -3.833 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.727 6.230 -4.722 1.00 0.00 H new ATOM 0 HG2 PRO A 23 7.637 7.331 -6.032 1.00 0.00 H new ATOM 0 HG3 PRO A 23 8.088 5.678 -6.400 1.00 0.00 H new ATOM 0 HD2 PRO A 23 5.849 6.672 -4.592 1.00 0.00 H new ATOM 0 HD3 PRO A 23 5.812 5.348 -5.739 1.00 0.00 H new ATOM 324 N ASN A 24 7.551 5.933 -1.364 1.00 0.00 N ATOM 325 CA ASN A 24 7.616 6.156 0.090 1.00 0.00 C ATOM 326 C ASN A 24 7.503 4.867 0.942 1.00 0.00 C ATOM 327 O ASN A 24 7.608 4.918 2.173 1.00 0.00 O ATOM 328 CB ASN A 24 6.538 7.187 0.479 1.00 0.00 C ATOM 329 CG ASN A 24 5.095 6.766 0.190 1.00 0.00 C ATOM 330 OD1 ASN A 24 4.807 5.660 -0.251 1.00 0.00 O ATOM 331 ND2 ASN A 24 4.141 7.646 0.435 1.00 0.00 N ATOM 0 H ASN A 24 6.680 6.268 -1.776 1.00 0.00 H new ATOM 0 HA ASN A 24 8.611 6.540 0.316 1.00 0.00 H new ATOM 0 HB2 ASN A 24 6.630 7.400 1.544 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.741 8.118 -0.051 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.166 7.404 0.257 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.379 8.567 0.802 1.00 0.00 H new ATOM 338 N GLY A 25 7.263 3.711 0.311 1.00 0.00 N ATOM 339 CA GLY A 25 7.095 2.412 0.972 1.00 0.00 C ATOM 340 C GLY A 25 5.711 2.206 1.593 1.00 0.00 C ATOM 341 O GLY A 25 5.543 1.256 2.354 1.00 0.00 O ATOM 0 H GLY A 25 7.178 3.653 -0.704 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.278 1.620 0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.851 2.311 1.751 1.00 0.00 H new ATOM 345 N PHE A 26 4.738 3.076 1.289 1.00 0.00 N ATOM 346 CA PHE A 26 3.326 2.891 1.631 1.00 0.00 C ATOM 347 C PHE A 26 2.479 2.549 0.394 1.00 0.00 C ATOM 348 O PHE A 26 2.798 2.907 -0.743 1.00 0.00 O ATOM 349 CB PHE A 26 2.748 4.142 2.312 1.00 0.00 C ATOM 350 CG PHE A 26 3.346 4.510 3.656 1.00 0.00 C ATOM 351 CD1 PHE A 26 2.885 3.874 4.823 1.00 0.00 C ATOM 352 CD2 PHE A 26 4.305 5.535 3.755 1.00 0.00 C ATOM 353 CE1 PHE A 26 3.357 4.281 6.084 1.00 0.00 C ATOM 354 CE2 PHE A 26 4.790 5.932 5.015 1.00 0.00 C ATOM 355 CZ PHE A 26 4.311 5.309 6.181 1.00 0.00 C ATOM 0 H PHE A 26 4.917 3.946 0.788 1.00 0.00 H new ATOM 0 HA PHE A 26 3.282 2.052 2.326 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.875 4.989 1.637 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.676 3.996 2.443 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.167 3.071 4.751 1.00 0.00 H new ATOM 0 HD2 PHE A 26 4.670 6.019 2.861 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.986 3.803 6.979 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.530 6.715 5.086 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.675 5.620 7.149 1.00 0.00 H new ATOM 365 N CYS A 27 1.354 1.882 0.639 1.00 0.00 N ATOM 366 CA CYS A 27 0.325 1.579 -0.354 1.00 0.00 C ATOM 367 C CYS A 27 -0.549 2.800 -0.691 1.00 0.00 C ATOM 368 O CYS A 27 -0.858 3.622 0.180 1.00 0.00 O ATOM 369 CB CYS A 27 -0.535 0.433 0.183 1.00 0.00 C ATOM 370 SG CYS A 27 0.409 -1.075 0.521 1.00 0.00 S ATOM 0 H CYS A 27 1.125 1.525 1.567 1.00 0.00 H new ATOM 0 HA CYS A 27 0.814 1.290 -1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.029 0.757 1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.320 0.208 -0.539 1.00 0.00 H new ATOM 375 N GLY A 28 -0.986 2.892 -1.951 1.00 0.00 N ATOM 376 CA GLY A 28 -1.909 3.913 -2.472 1.00 0.00 C ATOM 377 C GLY A 28 -2.244 3.724 -3.951 1.00 0.00 C ATOM 378 O GLY A 28 -2.568 4.738 -4.610 1.00 0.00 O ATOM 379 OXT GLY A 28 -2.175 2.573 -4.437 1.00 0.00 O ATOM 0 H GLY A 28 -0.695 2.229 -2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.831 3.890 -1.891 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -1.467 4.899 -2.329 1.00 0.00 H new