USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 223 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 1 ALA N :NH3+ 174:sc= -0.0868 (180deg=-0.119) USER MOD Single : A 3 ASN : amide:sc=0.000807 K(o=0.00081,f=-1.7!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.345 USER MOD Single : A 13 MET CE :methyl -120:sc= -0.298 (180deg=-1.8!) USER MOD Single : A 14 LYS NZ :NH3+ -126:sc= 0.00785 (180deg=-0.00415) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.11! C(o=-2.1!,f=-3.6!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.306 USER MOD Single : A 20 SER OG : rot -14:sc= 0.348 USER MOD Single : A 25 SER OG : rot 180:sc= -0.121 USER MOD Single : A 27 GLN : amide:sc= -0.574 K(o=-0.57,f=-3.8!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.134 USER MOD Single : A 32 SER OG : rot 180:sc= 0.219 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.447 -2.205 -0.033 1.00 0.00 N ATOM 2 CA ALA A 1 16.024 -1.413 1.157 1.00 0.00 C ATOM 3 C ALA A 1 14.496 -1.382 1.257 1.00 0.00 C ATOM 4 O ALA A 1 13.929 -0.620 2.014 1.00 0.00 O ATOM 5 CB ALA A 1 16.574 -0.007 0.914 1.00 0.00 C ATOM 0 H1 ALA A 1 17.478 -2.135 -0.148 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.181 -3.201 0.101 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.977 -1.832 -0.883 1.00 0.00 H new ATOM 0 HA ALA A 1 16.394 -1.840 2.089 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.304 0.639 1.749 1.00 0.00 H new ATOM 0 HB2 ALA A 1 17.660 -0.051 0.826 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.151 0.395 -0.007 1.00 0.00 H new ATOM 13 N CYS A 2 13.826 -2.209 0.501 1.00 0.00 N ATOM 14 CA CYS A 2 12.336 -2.227 0.555 1.00 0.00 C ATOM 15 C CYS A 2 11.860 -3.146 1.684 1.00 0.00 C ATOM 16 O CYS A 2 12.044 -4.347 1.639 1.00 0.00 O ATOM 17 CB CYS A 2 11.895 -2.769 -0.809 1.00 0.00 C ATOM 18 SG CYS A 2 10.151 -3.252 -0.735 1.00 0.00 S ATOM 0 H CYS A 2 14.245 -2.872 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 2 11.916 -1.241 0.753 1.00 0.00 H new ATOM 0 HB2 CYS A 2 12.040 -2.010 -1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.509 -3.626 -1.087 1.00 0.00 H new ATOM 23 N ASN A 3 11.245 -2.592 2.693 1.00 0.00 N ATOM 24 CA ASN A 3 10.756 -3.435 3.823 1.00 0.00 C ATOM 25 C ASN A 3 9.225 -3.398 3.881 1.00 0.00 C ATOM 26 O ASN A 3 8.586 -2.635 3.184 1.00 0.00 O ATOM 27 CB ASN A 3 11.358 -2.805 5.079 1.00 0.00 C ATOM 28 CG ASN A 3 11.914 -3.905 5.985 1.00 0.00 C ATOM 29 OD1 ASN A 3 11.170 -4.709 6.512 1.00 0.00 O ATOM 30 ND2 ASN A 3 13.201 -3.977 6.190 1.00 0.00 N ATOM 0 H ASN A 3 11.060 -1.593 2.785 1.00 0.00 H new ATOM 0 HA ASN A 3 11.046 -4.480 3.716 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.151 -2.109 4.805 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.599 -2.231 5.610 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.581 -4.707 6.792 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.826 -3.303 5.748 1.00 0.00 H new ATOM 37 N ASP A 4 8.633 -4.219 4.703 1.00 0.00 N ATOM 38 CA ASP A 4 7.145 -4.232 4.802 1.00 0.00 C ATOM 39 C ASP A 4 6.652 -3.022 5.604 1.00 0.00 C ATOM 40 O ASP A 4 5.722 -2.344 5.214 1.00 0.00 O ATOM 41 CB ASP A 4 6.811 -5.535 5.532 1.00 0.00 C ATOM 42 CG ASP A 4 5.302 -5.618 5.769 1.00 0.00 C ATOM 43 OD1 ASP A 4 4.606 -4.703 5.359 1.00 0.00 O ATOM 44 OD2 ASP A 4 4.869 -6.594 6.357 1.00 0.00 O ATOM 0 H ASP A 4 9.114 -4.882 5.311 1.00 0.00 H new ATOM 0 HA ASP A 4 6.666 -4.176 3.825 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.144 -6.389 4.943 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.342 -5.577 6.483 1.00 0.00 H new ATOM 49 N ARG A 5 7.268 -2.749 6.721 1.00 0.00 N ATOM 50 CA ARG A 5 6.834 -1.584 7.546 1.00 0.00 C ATOM 51 C ARG A 5 6.965 -0.289 6.739 1.00 0.00 C ATOM 52 O ARG A 5 6.133 0.595 6.824 1.00 0.00 O ATOM 53 CB ARG A 5 7.789 -1.568 8.740 1.00 0.00 C ATOM 54 CG ARG A 5 7.058 -1.033 9.974 1.00 0.00 C ATOM 55 CD ARG A 5 7.028 -2.110 11.059 1.00 0.00 C ATOM 56 NE ARG A 5 6.358 -1.464 12.222 1.00 0.00 N ATOM 57 CZ ARG A 5 6.247 -2.106 13.355 1.00 0.00 C ATOM 58 NH1 ARG A 5 6.724 -3.316 13.474 1.00 0.00 N ATOM 59 NH2 ARG A 5 5.657 -1.535 14.371 1.00 0.00 N ATOM 0 H ARG A 5 8.052 -3.281 7.099 1.00 0.00 H new ATOM 0 HA ARG A 5 5.792 -1.662 7.857 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.163 -2.574 8.933 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.654 -0.944 8.518 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.559 -0.140 10.347 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.042 -0.741 9.709 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.479 -2.991 10.726 1.00 0.00 H new ATOM 0 HD3 ARG A 5 8.035 -2.440 11.316 1.00 0.00 H new ATOM 0 HE ARG A 5 5.985 -0.519 12.134 1.00 0.00 H new ATOM 0 HH11 ARG A 5 7.185 -3.763 12.681 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.636 -3.814 14.360 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.284 -0.590 14.279 1.00 0.00 H new ATOM 0 HH22 ARG A 5 5.569 -2.034 15.256 1.00 0.00 H new ATOM 73 N ASP A 6 8.002 -0.169 5.957 1.00 0.00 N ATOM 74 CA ASP A 6 8.189 1.067 5.146 1.00 0.00 C ATOM 75 C ASP A 6 7.176 1.111 4.000 1.00 0.00 C ATOM 76 O ASP A 6 6.811 2.167 3.523 1.00 0.00 O ATOM 77 CB ASP A 6 9.612 0.967 4.597 1.00 0.00 C ATOM 78 CG ASP A 6 10.564 1.757 5.497 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.954 1.226 6.524 1.00 0.00 O ATOM 80 OD2 ASP A 6 10.885 2.879 5.145 1.00 0.00 O ATOM 0 H ASP A 6 8.729 -0.875 5.844 1.00 0.00 H new ATOM 0 HA ASP A 6 8.039 1.972 5.735 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.922 -0.077 4.549 1.00 0.00 H new ATOM 0 HB3 ASP A 6 9.649 1.357 3.580 1.00 0.00 H new ATOM 85 N CYS A 7 6.721 -0.027 3.550 1.00 0.00 N ATOM 86 CA CYS A 7 5.734 -0.040 2.431 1.00 0.00 C ATOM 87 C CYS A 7 4.398 0.536 2.895 1.00 0.00 C ATOM 88 O CYS A 7 3.906 1.500 2.345 1.00 0.00 O ATOM 89 CB CYS A 7 5.578 -1.511 2.047 1.00 0.00 C ATOM 90 SG CYS A 7 5.438 -1.643 0.249 1.00 0.00 S ATOM 0 H CYS A 7 6.988 -0.945 3.906 1.00 0.00 H new ATOM 0 HA CYS A 7 6.066 0.566 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.435 -2.085 2.400 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.694 -1.932 2.525 1.00 0.00 H new ATOM 95 N SER A 8 3.802 -0.042 3.902 1.00 0.00 N ATOM 96 CA SER A 8 2.498 0.488 4.388 1.00 0.00 C ATOM 97 C SER A 8 2.653 1.960 4.774 1.00 0.00 C ATOM 98 O SER A 8 1.884 2.805 4.360 1.00 0.00 O ATOM 99 CB SER A 8 2.155 -0.357 5.612 1.00 0.00 C ATOM 100 OG SER A 8 3.124 -0.126 6.627 1.00 0.00 O ATOM 0 H SER A 8 4.159 -0.853 4.406 1.00 0.00 H new ATOM 0 HA SER A 8 1.716 0.433 3.631 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.160 -0.102 5.978 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.135 -1.414 5.345 1.00 0.00 H new ATOM 0 HG SER A 8 2.907 -0.666 7.416 1.00 0.00 H new ATOM 106 N LEU A 9 3.648 2.274 5.558 1.00 0.00 N ATOM 107 CA LEU A 9 3.857 3.692 5.958 1.00 0.00 C ATOM 108 C LEU A 9 3.851 4.584 4.714 1.00 0.00 C ATOM 109 O LEU A 9 3.166 5.585 4.654 1.00 0.00 O ATOM 110 CB LEU A 9 5.230 3.715 6.632 1.00 0.00 C ATOM 111 CG LEU A 9 5.054 3.845 8.145 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.399 3.619 8.837 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.540 5.248 8.475 1.00 0.00 C ATOM 0 H LEU A 9 4.323 1.610 5.938 1.00 0.00 H new ATOM 0 HA LEU A 9 3.076 4.060 6.623 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.778 2.803 6.396 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.820 4.549 6.251 1.00 0.00 H new ATOM 0 HG LEU A 9 4.338 3.101 8.495 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.273 3.712 9.916 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.767 2.621 8.599 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.116 4.363 8.490 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.413 5.345 9.553 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.258 5.990 8.126 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.582 5.410 7.981 1.00 0.00 H new ATOM 125 N ASP A 10 4.608 4.217 3.714 1.00 0.00 N ATOM 126 CA ASP A 10 4.648 5.031 2.468 1.00 0.00 C ATOM 127 C ASP A 10 3.370 4.802 1.656 1.00 0.00 C ATOM 128 O ASP A 10 2.658 5.727 1.320 1.00 0.00 O ATOM 129 CB ASP A 10 5.869 4.521 1.702 1.00 0.00 C ATOM 130 CG ASP A 10 6.681 5.709 1.183 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.159 6.442 0.360 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.810 5.865 1.616 1.00 0.00 O ATOM 0 H ASP A 10 5.201 3.387 3.708 1.00 0.00 H new ATOM 0 HA ASP A 10 4.713 6.100 2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.487 3.902 2.352 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.552 3.892 0.870 1.00 0.00 H new ATOM 137 N CYS A 11 3.077 3.569 1.344 1.00 0.00 N ATOM 138 CA CYS A 11 1.847 3.264 0.558 1.00 0.00 C ATOM 139 C CYS A 11 0.634 3.973 1.168 1.00 0.00 C ATOM 140 O CYS A 11 -0.365 4.188 0.511 1.00 0.00 O ATOM 141 CB CYS A 11 1.686 1.746 0.662 1.00 0.00 C ATOM 142 SG CYS A 11 2.796 0.939 -0.516 1.00 0.00 S ATOM 0 H CYS A 11 3.638 2.757 1.600 1.00 0.00 H new ATOM 0 HA CYS A 11 1.922 3.602 -0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.911 1.414 1.676 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.653 1.464 0.456 1.00 0.00 H new ATOM 147 N ILE A 12 0.713 4.337 2.420 1.00 0.00 N ATOM 148 CA ILE A 12 -0.440 5.026 3.068 1.00 0.00 C ATOM 149 C ILE A 12 -0.326 6.542 2.891 1.00 0.00 C ATOM 150 O ILE A 12 -1.305 7.226 2.666 1.00 0.00 O ATOM 151 CB ILE A 12 -0.346 4.651 4.546 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.703 3.174 4.721 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.322 5.509 5.352 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.206 2.687 6.083 1.00 0.00 C ATOM 0 H ILE A 12 1.524 4.187 3.020 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.393 4.729 2.630 1.00 0.00 H new ATOM 0 HB ILE A 12 0.670 4.824 4.901 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.782 3.038 4.646 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.251 2.583 3.924 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.256 5.242 6.407 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.069 6.562 5.228 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.338 5.335 4.997 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.460 1.634 6.208 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.876 2.808 6.140 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.679 3.271 6.873 1.00 0.00 H new ATOM 166 N MET A 13 0.860 7.072 2.998 1.00 0.00 N ATOM 167 CA MET A 13 1.033 8.545 2.843 1.00 0.00 C ATOM 168 C MET A 13 0.935 8.946 1.367 1.00 0.00 C ATOM 169 O MET A 13 0.653 10.083 1.041 1.00 0.00 O ATOM 170 CB MET A 13 2.430 8.836 3.393 1.00 0.00 C ATOM 171 CG MET A 13 3.486 8.397 2.378 1.00 0.00 C ATOM 172 SD MET A 13 4.215 9.854 1.592 1.00 0.00 S ATOM 173 CE MET A 13 5.944 9.335 1.717 1.00 0.00 C ATOM 0 H MET A 13 1.716 6.551 3.186 1.00 0.00 H new ATOM 0 HA MET A 13 0.262 9.108 3.368 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.534 9.901 3.603 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.577 8.309 4.336 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.261 7.813 2.874 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.034 7.752 1.624 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.501 10.063 2.307 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.997 8.360 2.201 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.377 9.269 0.719 1.00 0.00 H new ATOM 183 N LYS A 14 1.163 8.024 0.472 1.00 0.00 N ATOM 184 CA LYS A 14 1.083 8.360 -0.978 1.00 0.00 C ATOM 185 C LYS A 14 -0.352 8.730 -1.360 1.00 0.00 C ATOM 186 O LYS A 14 -0.582 9.609 -2.168 1.00 0.00 O ATOM 187 CB LYS A 14 1.516 7.086 -1.702 1.00 0.00 C ATOM 188 CG LYS A 14 2.992 6.812 -1.411 1.00 0.00 C ATOM 189 CD LYS A 14 3.351 5.399 -1.873 1.00 0.00 C ATOM 190 CE LYS A 14 4.070 5.470 -3.223 1.00 0.00 C ATOM 191 NZ LYS A 14 5.487 5.784 -2.887 1.00 0.00 N ATOM 0 H LYS A 14 1.401 7.054 0.681 1.00 0.00 H new ATOM 0 HA LYS A 14 1.710 9.213 -1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.907 6.244 -1.374 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.360 7.194 -2.775 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.616 7.543 -1.924 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.189 6.918 -0.344 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.989 4.915 -1.134 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.449 4.794 -1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.992 4.526 -3.762 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.636 6.239 -3.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.790 6.628 -3.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.570 5.965 -1.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.092 4.979 -3.146 1.00 0.00 H new ATOM 205 N GLY A 15 -1.320 8.068 -0.787 1.00 0.00 N ATOM 206 CA GLY A 15 -2.732 8.383 -1.118 1.00 0.00 C ATOM 207 C GLY A 15 -3.539 7.088 -1.240 1.00 0.00 C ATOM 208 O GLY A 15 -4.742 7.110 -1.405 1.00 0.00 O ATOM 0 H GLY A 15 -1.190 7.322 -0.103 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.163 9.019 -0.345 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.780 8.941 -2.053 1.00 0.00 H new ATOM 212 N TYR A 16 -2.889 5.958 -1.162 1.00 0.00 N ATOM 213 CA TYR A 16 -3.621 4.667 -1.277 1.00 0.00 C ATOM 214 C TYR A 16 -4.112 4.214 0.102 1.00 0.00 C ATOM 215 O TYR A 16 -4.540 5.012 0.912 1.00 0.00 O ATOM 216 CB TYR A 16 -2.590 3.682 -1.826 1.00 0.00 C ATOM 217 CG TYR A 16 -1.946 4.262 -3.063 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.705 4.453 -4.224 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.589 4.607 -3.049 1.00 0.00 C ATOM 220 CE1 TYR A 16 -2.107 4.989 -5.371 1.00 0.00 C ATOM 221 CE2 TYR A 16 0.008 5.143 -4.195 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.750 5.334 -5.356 1.00 0.00 C ATOM 223 OH TYR A 16 -0.161 5.862 -6.487 1.00 0.00 O ATOM 0 H TYR A 16 -1.882 5.875 -1.023 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.499 4.743 -1.918 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.831 3.475 -1.071 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.070 2.733 -2.064 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.752 4.187 -4.235 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.003 4.459 -2.154 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.692 5.136 -6.267 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.055 5.410 -4.184 1.00 0.00 H new ATOM 0 HH TYR A 16 0.784 6.047 -6.307 1.00 0.00 H new ATOM 233 N ASN A 17 -4.053 2.938 0.373 1.00 0.00 N ATOM 234 CA ASN A 17 -4.515 2.436 1.698 1.00 0.00 C ATOM 235 C ASN A 17 -3.438 1.557 2.338 1.00 0.00 C ATOM 236 O ASN A 17 -3.231 1.586 3.534 1.00 0.00 O ATOM 237 CB ASN A 17 -5.771 1.616 1.392 1.00 0.00 C ATOM 238 CG ASN A 17 -6.104 0.722 2.589 1.00 0.00 C ATOM 239 OD1 ASN A 17 -5.581 0.913 3.668 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.960 -0.253 2.442 1.00 0.00 N ATOM 0 H ASN A 17 -3.705 2.223 -0.265 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.717 3.245 2.400 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.608 2.280 1.177 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.612 1.006 0.503 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.189 -0.854 3.234 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.399 -0.414 1.536 1.00 0.00 H new ATOM 247 N THR A 18 -2.753 0.772 1.551 1.00 0.00 N ATOM 248 CA THR A 18 -1.690 -0.108 2.119 1.00 0.00 C ATOM 249 C THR A 18 -0.852 -0.724 0.994 1.00 0.00 C ATOM 250 O THR A 18 -1.168 -0.593 -0.172 1.00 0.00 O ATOM 251 CB THR A 18 -2.448 -1.197 2.880 1.00 0.00 C ATOM 252 OG1 THR A 18 -1.542 -2.225 3.255 1.00 0.00 O ATOM 253 CG2 THR A 18 -3.543 -1.779 1.986 1.00 0.00 C ATOM 0 H THR A 18 -2.883 0.702 0.542 1.00 0.00 H new ATOM 0 HA THR A 18 -1.001 0.439 2.763 1.00 0.00 H new ATOM 0 HB THR A 18 -2.903 -0.769 3.773 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.024 -2.924 3.744 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.082 -2.555 2.529 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.236 -0.989 1.699 1.00 0.00 H new ATOM 0 HG23 THR A 18 -3.092 -2.209 1.092 1.00 0.00 H new ATOM 261 N GLY A 19 0.213 -1.396 1.337 1.00 0.00 N ATOM 262 CA GLY A 19 1.071 -2.021 0.291 1.00 0.00 C ATOM 263 C GLY A 19 2.066 -2.977 0.952 1.00 0.00 C ATOM 264 O GLY A 19 1.975 -3.267 2.128 1.00 0.00 O ATOM 0 H GLY A 19 0.526 -1.539 2.297 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.453 -2.561 -0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.605 -1.250 -0.265 1.00 0.00 H new ATOM 268 N SER A 20 3.017 -3.471 0.206 1.00 0.00 N ATOM 269 CA SER A 20 4.016 -4.408 0.796 1.00 0.00 C ATOM 270 C SER A 20 5.205 -4.584 -0.151 1.00 0.00 C ATOM 271 O SER A 20 5.160 -4.194 -1.301 1.00 0.00 O ATOM 272 CB SER A 20 3.264 -5.728 0.966 1.00 0.00 C ATOM 273 OG SER A 20 2.280 -5.580 1.980 1.00 0.00 O ATOM 0 H SER A 20 3.145 -3.267 -0.785 1.00 0.00 H new ATOM 0 HA SER A 20 4.418 -4.042 1.741 1.00 0.00 H new ATOM 0 HB2 SER A 20 2.794 -6.016 0.026 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.959 -6.524 1.231 1.00 0.00 H new ATOM 0 HG SER A 20 2.454 -4.760 2.487 1.00 0.00 H new ATOM 279 N CYS A 21 6.271 -5.169 0.324 1.00 0.00 N ATOM 280 CA CYS A 21 7.465 -5.369 -0.549 1.00 0.00 C ATOM 281 C CYS A 21 7.261 -6.593 -1.444 1.00 0.00 C ATOM 282 O CYS A 21 6.932 -7.666 -0.979 1.00 0.00 O ATOM 283 CB CYS A 21 8.629 -5.600 0.418 1.00 0.00 C ATOM 284 SG CYS A 21 10.195 -5.248 -0.422 1.00 0.00 S ATOM 0 H CYS A 21 6.368 -5.517 1.278 1.00 0.00 H new ATOM 0 HA CYS A 21 7.645 -4.519 -1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.521 -4.958 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.620 -6.630 0.775 1.00 0.00 H new ATOM 289 N VAL A 22 7.453 -6.442 -2.725 1.00 0.00 N ATOM 290 CA VAL A 22 7.270 -7.596 -3.649 1.00 0.00 C ATOM 291 C VAL A 22 8.576 -7.895 -4.387 1.00 0.00 C ATOM 292 O VAL A 22 9.093 -7.070 -5.114 1.00 0.00 O ATOM 293 CB VAL A 22 6.189 -7.148 -4.632 1.00 0.00 C ATOM 294 CG1 VAL A 22 5.963 -8.241 -5.678 1.00 0.00 C ATOM 295 CG2 VAL A 22 4.885 -6.892 -3.873 1.00 0.00 C ATOM 0 H VAL A 22 7.729 -5.568 -3.172 1.00 0.00 H new ATOM 0 HA VAL A 22 6.989 -8.507 -3.121 1.00 0.00 H new ATOM 0 HB VAL A 22 6.508 -6.232 -5.129 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.192 -7.920 -6.378 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.891 -8.424 -6.219 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.645 -9.158 -5.183 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.113 -6.572 -4.573 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.567 -7.809 -3.376 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.045 -6.112 -3.128 1.00 0.00 H new ATOM 305 N ARG A 23 9.117 -9.069 -4.206 1.00 0.00 N ATOM 306 CA ARG A 23 10.392 -9.415 -4.896 1.00 0.00 C ATOM 307 C ARG A 23 11.488 -8.423 -4.502 1.00 0.00 C ATOM 308 O ARG A 23 12.295 -8.684 -3.632 1.00 0.00 O ATOM 309 CB ARG A 23 10.077 -9.301 -6.387 1.00 0.00 C ATOM 310 CG ARG A 23 10.123 -10.690 -7.027 1.00 0.00 C ATOM 311 CD ARG A 23 8.839 -10.928 -7.824 1.00 0.00 C ATOM 312 NE ARG A 23 8.415 -12.310 -7.466 1.00 0.00 N ATOM 313 CZ ARG A 23 7.228 -12.740 -7.803 1.00 0.00 C ATOM 314 NH1 ARG A 23 6.407 -11.964 -8.455 1.00 0.00 N ATOM 315 NH2 ARG A 23 6.862 -13.953 -7.485 1.00 0.00 N ATOM 0 H ARG A 23 8.732 -9.802 -3.611 1.00 0.00 H new ATOM 0 HA ARG A 23 10.751 -10.409 -4.630 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.092 -8.857 -6.528 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.797 -8.642 -6.872 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.990 -10.772 -7.682 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.232 -11.453 -6.257 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.071 -10.199 -7.563 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.016 -10.834 -8.895 1.00 0.00 H new ATOM 0 HE ARG A 23 9.052 -12.922 -6.957 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.690 -11.016 -8.704 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.482 -12.305 -8.716 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.502 -14.562 -6.975 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.936 -14.291 -7.747 1.00 0.00 H new ATOM 329 N GLY A 24 11.520 -7.285 -5.136 1.00 0.00 N ATOM 330 CA GLY A 24 12.559 -6.271 -4.801 1.00 0.00 C ATOM 331 C GLY A 24 11.952 -4.871 -4.907 1.00 0.00 C ATOM 332 O GLY A 24 12.648 -3.897 -5.117 1.00 0.00 O ATOM 0 H GLY A 24 10.870 -7.012 -5.873 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.937 -6.440 -3.793 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.407 -6.365 -5.479 1.00 0.00 H new ATOM 336 N SER A 25 10.659 -4.763 -4.763 1.00 0.00 N ATOM 337 CA SER A 25 10.008 -3.425 -4.857 1.00 0.00 C ATOM 338 C SER A 25 8.870 -3.314 -3.840 1.00 0.00 C ATOM 339 O SER A 25 8.761 -4.107 -2.925 1.00 0.00 O ATOM 340 CB SER A 25 9.462 -3.351 -6.281 1.00 0.00 C ATOM 341 OG SER A 25 10.489 -3.710 -7.197 1.00 0.00 O ATOM 0 H SER A 25 10.026 -5.543 -4.585 1.00 0.00 H new ATOM 0 HA SER A 25 10.703 -2.613 -4.643 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.610 -4.021 -6.391 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.105 -2.343 -6.494 1.00 0.00 H new ATOM 0 HG SER A 25 10.141 -3.665 -8.112 1.00 0.00 H new ATOM 347 N CYS A 26 8.021 -2.336 -3.992 1.00 0.00 N ATOM 348 CA CYS A 26 6.889 -2.168 -3.034 1.00 0.00 C ATOM 349 C CYS A 26 5.658 -1.618 -3.761 1.00 0.00 C ATOM 350 O CYS A 26 5.722 -0.612 -4.437 1.00 0.00 O ATOM 351 CB CYS A 26 7.394 -1.157 -2.007 1.00 0.00 C ATOM 352 SG CYS A 26 7.345 -1.900 -0.359 1.00 0.00 S ATOM 0 H CYS A 26 8.061 -1.643 -4.740 1.00 0.00 H new ATOM 0 HA CYS A 26 6.593 -3.110 -2.573 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.412 -0.852 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.778 -0.258 -2.031 1.00 0.00 H new ATOM 357 N GLN A 27 4.537 -2.275 -3.627 1.00 0.00 N ATOM 358 CA GLN A 27 3.303 -1.792 -4.313 1.00 0.00 C ATOM 359 C GLN A 27 2.264 -1.340 -3.284 1.00 0.00 C ATOM 360 O GLN A 27 2.227 -1.823 -2.170 1.00 0.00 O ATOM 361 CB GLN A 27 2.791 -3.003 -5.095 1.00 0.00 C ATOM 362 CG GLN A 27 3.461 -3.044 -6.471 1.00 0.00 C ATOM 363 CD GLN A 27 2.885 -1.936 -7.352 1.00 0.00 C ATOM 364 OE1 GLN A 27 2.152 -1.088 -6.883 1.00 0.00 O ATOM 365 NE2 GLN A 27 3.189 -1.904 -8.622 1.00 0.00 N ATOM 0 H GLN A 27 4.422 -3.124 -3.073 1.00 0.00 H new ATOM 0 HA GLN A 27 3.498 -0.937 -4.960 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.006 -3.920 -4.547 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.708 -2.945 -5.208 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.538 -2.917 -6.366 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.298 -4.016 -6.938 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.804 -2.615 -9.017 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.811 -1.168 -9.218 1.00 0.00 H new ATOM 374 N CYS A 28 1.416 -0.416 -3.651 1.00 0.00 N ATOM 375 CA CYS A 28 0.377 0.067 -2.696 1.00 0.00 C ATOM 376 C CYS A 28 -1.021 -0.177 -3.272 1.00 0.00 C ATOM 377 O CYS A 28 -1.184 -0.418 -4.451 1.00 0.00 O ATOM 378 CB CYS A 28 0.639 1.567 -2.545 1.00 0.00 C ATOM 379 SG CYS A 28 2.406 1.853 -2.276 1.00 0.00 S ATOM 0 H CYS A 28 1.398 0.025 -4.571 1.00 0.00 H new ATOM 0 HA CYS A 28 0.424 -0.452 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.307 2.096 -3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.065 1.964 -1.708 1.00 0.00 H new ATOM 384 N ARG A 29 -2.032 -0.117 -2.448 1.00 0.00 N ATOM 385 CA ARG A 29 -3.418 -0.345 -2.951 1.00 0.00 C ATOM 386 C ARG A 29 -4.390 0.641 -2.294 1.00 0.00 C ATOM 387 O ARG A 29 -4.183 1.081 -1.181 1.00 0.00 O ATOM 388 CB ARG A 29 -3.757 -1.779 -2.543 1.00 0.00 C ATOM 389 CG ARG A 29 -2.910 -2.757 -3.359 1.00 0.00 C ATOM 390 CD ARG A 29 -3.813 -3.548 -4.307 1.00 0.00 C ATOM 391 NE ARG A 29 -3.914 -4.904 -3.699 1.00 0.00 N ATOM 392 CZ ARG A 29 -4.332 -5.914 -4.415 1.00 0.00 C ATOM 393 NH1 ARG A 29 -4.661 -5.741 -5.667 1.00 0.00 N ATOM 394 NH2 ARG A 29 -4.419 -7.101 -3.878 1.00 0.00 N ATOM 0 H ARG A 29 -1.959 0.080 -1.450 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.494 -0.197 -4.028 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.569 -1.919 -1.479 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -4.817 -1.974 -2.708 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.155 -2.214 -3.928 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.379 -3.438 -2.693 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.794 -3.082 -4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.388 -3.595 -5.310 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.656 -5.044 -2.722 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.592 -4.815 -6.089 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.987 -6.532 -6.223 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.161 -7.239 -2.901 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.745 -7.890 -4.436 1.00 0.00 H new ATOM 408 N ARG A 30 -5.449 0.988 -2.974 1.00 0.00 N ATOM 409 CA ARG A 30 -6.433 1.944 -2.387 1.00 0.00 C ATOM 410 C ARG A 30 -7.482 1.183 -1.571 1.00 0.00 C ATOM 411 O ARG A 30 -7.306 0.027 -1.242 1.00 0.00 O ATOM 412 CB ARG A 30 -7.082 2.635 -3.587 1.00 0.00 C ATOM 413 CG ARG A 30 -6.520 4.051 -3.728 1.00 0.00 C ATOM 414 CD ARG A 30 -7.626 4.993 -4.215 1.00 0.00 C ATOM 415 NE ARG A 30 -6.940 5.955 -5.123 1.00 0.00 N ATOM 416 CZ ARG A 30 -7.600 6.962 -5.630 1.00 0.00 C ATOM 417 NH1 ARG A 30 -8.863 7.131 -5.343 1.00 0.00 N ATOM 418 NH2 ARG A 30 -6.996 7.802 -6.425 1.00 0.00 N ATOM 0 H ARG A 30 -5.676 0.652 -3.910 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.963 2.660 -1.713 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.890 2.064 -4.496 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.164 2.673 -3.457 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.129 4.396 -2.771 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.688 4.055 -4.432 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.409 4.445 -4.739 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.102 5.508 -3.380 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.954 5.827 -5.349 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.337 6.476 -4.721 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.375 7.918 -5.741 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.010 7.672 -6.650 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.510 8.589 -6.822 1.00 0.00 H new ATOM 432 N THR A 31 -8.572 1.820 -1.242 1.00 0.00 N ATOM 433 CA THR A 31 -9.629 1.128 -0.448 1.00 0.00 C ATOM 434 C THR A 31 -10.450 0.205 -1.352 1.00 0.00 C ATOM 435 O THR A 31 -10.921 0.602 -2.398 1.00 0.00 O ATOM 436 CB THR A 31 -10.506 2.250 0.112 1.00 0.00 C ATOM 437 OG1 THR A 31 -10.515 3.340 -0.799 1.00 0.00 O ATOM 438 CG2 THR A 31 -9.947 2.713 1.458 1.00 0.00 C ATOM 0 H THR A 31 -8.777 2.788 -1.488 1.00 0.00 H new ATOM 0 HA THR A 31 -9.210 0.507 0.343 1.00 0.00 H new ATOM 0 HB THR A 31 -11.523 1.883 0.251 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.078 4.059 -0.443 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.572 3.512 1.856 1.00 0.00 H new ATOM 0 HG22 THR A 31 -9.940 1.876 2.156 1.00 0.00 H new ATOM 0 HG23 THR A 31 -8.930 3.081 1.322 1.00 0.00 H new ATOM 446 N SER A 32 -10.627 -1.026 -0.954 1.00 0.00 N ATOM 447 CA SER A 32 -11.418 -1.974 -1.791 1.00 0.00 C ATOM 448 C SER A 32 -12.902 -1.893 -1.422 1.00 0.00 C ATOM 449 O SER A 32 -13.354 -2.525 -0.488 1.00 0.00 O ATOM 450 CB SER A 32 -10.858 -3.355 -1.459 1.00 0.00 C ATOM 451 OG SER A 32 -10.212 -3.309 -0.193 1.00 0.00 O ATOM 0 H SER A 32 -10.259 -1.416 -0.086 1.00 0.00 H new ATOM 0 HA SER A 32 -11.343 -1.749 -2.855 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.661 -4.092 -1.444 1.00 0.00 H new ATOM 0 HB3 SER A 32 -10.153 -3.669 -2.229 1.00 0.00 H new ATOM 0 HG SER A 32 -9.853 -4.195 0.023 1.00 0.00 H new ATOM 457 N GLY A 33 -13.662 -1.121 -2.150 1.00 0.00 N ATOM 458 CA GLY A 33 -15.116 -1.002 -1.841 1.00 0.00 C ATOM 459 C GLY A 33 -15.822 -2.313 -2.189 1.00 0.00 C ATOM 460 O GLY A 33 -16.774 -2.267 -2.950 1.00 0.00 O ATOM 461 OXT GLY A 33 -15.401 -3.342 -1.688 1.00 0.00 O ATOM 0 H GLY A 33 -13.340 -0.568 -2.944 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -15.256 -0.771 -0.785 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.553 -0.180 -2.408 1.00 0.00 H new TER 465 GLY A 33