USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 183 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 12 ASN : amide:sc= -0.644 X(o=0.33,f=-0.048) USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0.972 USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.275 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.409 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -156:sc= -0.107 (180deg=-0.845) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 MET CE :methyl -164:sc= -0.0223 (180deg=-0.166) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.813 -4.850 5.470 1.00 0.00 N ATOM 2 CA GLY A 1 8.631 -5.051 4.233 1.00 0.00 C ATOM 3 C GLY A 1 8.184 -3.969 3.253 1.00 0.00 C ATOM 4 O GLY A 1 7.314 -3.203 3.613 1.00 0.00 O ATOM 0 H1 GLY A 1 8.441 -4.626 6.269 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.147 -4.065 5.322 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.282 -5.719 5.680 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.696 -4.965 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.471 -6.045 3.816 1.00 0.00 H new ATOM 10 N SER A 2 8.754 -3.914 2.076 1.00 0.00 N ATOM 11 CA SER A 2 8.339 -2.863 1.087 1.00 0.00 C ATOM 12 C SER A 2 7.739 -3.565 -0.150 1.00 0.00 C ATOM 13 O SER A 2 7.367 -4.721 -0.074 1.00 0.00 O ATOM 14 CB SER A 2 9.583 -2.015 0.703 1.00 0.00 C ATOM 15 OG SER A 2 9.025 -0.919 -0.018 1.00 0.00 O ATOM 0 H SER A 2 9.486 -4.547 1.754 1.00 0.00 H new ATOM 0 HA SER A 2 7.587 -2.198 1.513 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.129 -1.680 1.585 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.284 -2.583 0.091 1.00 0.00 H new ATOM 0 HG SER A 2 9.743 -0.317 -0.306 1.00 0.00 H new ATOM 21 N LYS A 3 7.673 -2.857 -1.243 1.00 0.00 N ATOM 22 CA LYS A 3 7.102 -3.415 -2.517 1.00 0.00 C ATOM 23 C LYS A 3 8.263 -3.669 -3.500 1.00 0.00 C ATOM 24 O LYS A 3 9.285 -3.020 -3.407 1.00 0.00 O ATOM 25 CB LYS A 3 6.116 -2.374 -3.093 1.00 0.00 C ATOM 26 CG LYS A 3 5.078 -3.002 -4.056 1.00 0.00 C ATOM 27 CD LYS A 3 3.995 -3.746 -3.224 1.00 0.00 C ATOM 28 CE LYS A 3 2.856 -4.215 -4.153 1.00 0.00 C ATOM 29 NZ LYS A 3 1.773 -4.872 -3.353 1.00 0.00 N ATOM 0 H LYS A 3 7.997 -1.892 -1.315 1.00 0.00 H new ATOM 0 HA LYS A 3 6.575 -4.353 -2.344 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.593 -1.882 -2.273 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.676 -1.603 -3.622 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.616 -2.227 -4.667 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.570 -3.695 -4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.438 -4.602 -2.715 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.599 -3.086 -2.452 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.449 -3.364 -4.700 1.00 0.00 H new ATOM 0 HE3 LYS A 3 3.245 -4.913 -4.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.012 -5.184 -3.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.163 -5.695 -2.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.391 -4.194 -2.663 1.00 0.00 H new ATOM 43 N LYS A 4 8.095 -4.596 -4.411 1.00 0.00 N ATOM 44 CA LYS A 4 9.145 -4.925 -5.410 1.00 0.00 C ATOM 45 C LYS A 4 8.546 -5.018 -6.830 1.00 0.00 C ATOM 46 O LYS A 4 7.352 -5.204 -6.961 1.00 0.00 O ATOM 47 CB LYS A 4 9.738 -6.244 -4.960 1.00 0.00 C ATOM 48 CG LYS A 4 10.612 -6.009 -3.707 1.00 0.00 C ATOM 49 CD LYS A 4 11.152 -7.358 -3.178 1.00 0.00 C ATOM 50 CE LYS A 4 12.127 -7.089 -2.021 1.00 0.00 C ATOM 51 NZ LYS A 4 13.291 -6.304 -2.538 1.00 0.00 N ATOM 0 H LYS A 4 7.245 -5.152 -4.501 1.00 0.00 H new ATOM 0 HA LYS A 4 9.911 -4.152 -5.464 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.943 -6.955 -4.735 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.338 -6.678 -5.760 1.00 0.00 H new ATOM 0 HG2 LYS A 4 11.442 -5.346 -3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 4 10.026 -5.514 -2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.328 -7.986 -2.838 1.00 0.00 H new ATOM 0 HD3 LYS A 4 11.657 -7.901 -3.977 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.625 -6.538 -1.226 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.469 -8.030 -1.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 14.114 -6.457 -1.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 13.519 -6.616 -3.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 13.050 -5.292 -2.549 1.00 0.00 H new ATOM 65 N PRO A 5 9.376 -4.892 -7.842 1.00 0.00 N ATOM 66 CA PRO A 5 8.991 -5.221 -9.241 1.00 0.00 C ATOM 67 C PRO A 5 9.018 -6.754 -9.424 1.00 0.00 C ATOM 68 O PRO A 5 9.494 -7.459 -8.553 1.00 0.00 O ATOM 69 CB PRO A 5 10.026 -4.455 -10.063 1.00 0.00 C ATOM 70 CG PRO A 5 11.307 -4.592 -9.184 1.00 0.00 C ATOM 71 CD PRO A 5 10.778 -4.396 -7.739 1.00 0.00 C ATOM 0 HA PRO A 5 7.983 -4.935 -9.541 1.00 0.00 H new ATOM 0 HB2 PRO A 5 10.163 -4.889 -11.053 1.00 0.00 H new ATOM 0 HB3 PRO A 5 9.741 -3.413 -10.209 1.00 0.00 H new ATOM 0 HG2 PRO A 5 11.778 -5.567 -9.310 1.00 0.00 H new ATOM 0 HG3 PRO A 5 12.054 -3.841 -9.443 1.00 0.00 H new ATOM 0 HD2 PRO A 5 11.358 -4.966 -7.013 1.00 0.00 H new ATOM 0 HD3 PRO A 5 10.818 -3.352 -7.430 1.00 0.00 H new ATOM 79 N VAL A 6 8.527 -7.237 -10.534 1.00 0.00 N ATOM 80 CA VAL A 6 8.517 -8.718 -10.769 1.00 0.00 C ATOM 81 C VAL A 6 9.295 -9.093 -12.058 1.00 0.00 C ATOM 82 O VAL A 6 8.717 -9.211 -13.122 1.00 0.00 O ATOM 83 CB VAL A 6 7.018 -9.174 -10.843 1.00 0.00 C ATOM 84 CG1 VAL A 6 6.927 -10.681 -10.817 1.00 0.00 C ATOM 85 CG2 VAL A 6 6.241 -8.616 -9.672 1.00 0.00 C ATOM 0 H VAL A 6 8.133 -6.675 -11.289 1.00 0.00 H new ATOM 0 HA VAL A 6 9.023 -9.233 -9.953 1.00 0.00 H new ATOM 0 HB VAL A 6 6.594 -8.798 -11.774 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.881 -10.983 -10.869 1.00 0.00 H new ATOM 0 HG12 VAL A 6 7.467 -11.093 -11.670 1.00 0.00 H new ATOM 0 HG13 VAL A 6 7.368 -11.056 -9.893 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.202 -8.941 -9.737 1.00 0.00 H new ATOM 0 HG22 VAL A 6 6.677 -8.977 -8.741 1.00 0.00 H new ATOM 0 HG23 VAL A 6 6.283 -7.527 -9.693 1.00 0.00 H new ATOM 95 N PRO A 7 10.594 -9.276 -11.928 1.00 0.00 N ATOM 96 CA PRO A 7 11.521 -9.497 -13.080 1.00 0.00 C ATOM 97 C PRO A 7 11.470 -10.976 -13.502 1.00 0.00 C ATOM 98 O PRO A 7 12.435 -11.719 -13.355 1.00 0.00 O ATOM 99 CB PRO A 7 12.867 -9.050 -12.533 1.00 0.00 C ATOM 100 CG PRO A 7 12.798 -9.565 -11.067 1.00 0.00 C ATOM 101 CD PRO A 7 11.328 -9.286 -10.630 1.00 0.00 C ATOM 0 HA PRO A 7 11.275 -8.946 -13.988 1.00 0.00 H new ATOM 0 HB2 PRO A 7 13.699 -9.490 -13.083 1.00 0.00 H new ATOM 0 HB3 PRO A 7 12.990 -7.968 -12.581 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.036 -10.627 -11.007 1.00 0.00 H new ATOM 0 HG3 PRO A 7 13.509 -9.042 -10.428 1.00 0.00 H new ATOM 0 HD2 PRO A 7 10.952 -10.058 -9.959 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.235 -8.335 -10.106 1.00 0.00 H new ATOM 109 N ILE A 8 10.306 -11.290 -14.007 1.00 0.00 N ATOM 110 CA ILE A 8 9.968 -12.654 -14.497 1.00 0.00 C ATOM 111 C ILE A 8 11.112 -13.362 -15.191 1.00 0.00 C ATOM 112 O ILE A 8 11.866 -12.764 -15.928 1.00 0.00 O ATOM 113 CB ILE A 8 8.763 -12.530 -15.465 1.00 0.00 C ATOM 114 CG1 ILE A 8 7.497 -12.446 -14.593 1.00 0.00 C ATOM 115 CG2 ILE A 8 8.652 -13.630 -16.498 1.00 0.00 C ATOM 116 CD1 ILE A 8 6.974 -13.808 -14.197 1.00 0.00 C ATOM 0 H ILE A 8 9.542 -10.621 -14.102 1.00 0.00 H new ATOM 0 HA ILE A 8 9.730 -13.265 -13.626 1.00 0.00 H new ATOM 0 HB ILE A 8 8.904 -11.634 -16.070 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.717 -11.870 -13.694 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.721 -11.906 -15.136 1.00 0.00 H new ATOM 0 HG21 ILE A 8 7.779 -13.453 -17.126 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.549 -13.639 -17.118 1.00 0.00 H new ATOM 0 HG23 ILE A 8 8.549 -14.592 -15.996 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.081 -13.690 -13.583 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.726 -14.377 -15.093 1.00 0.00 H new ATOM 0 HD13 ILE A 8 7.737 -14.340 -13.629 1.00 0.00 H new ATOM 128 N ILE A 9 11.231 -14.632 -14.953 1.00 0.00 N ATOM 129 CA ILE A 9 12.319 -15.354 -15.634 1.00 0.00 C ATOM 130 C ILE A 9 11.585 -15.821 -16.858 1.00 0.00 C ATOM 131 O ILE A 9 10.391 -16.061 -16.860 1.00 0.00 O ATOM 132 CB ILE A 9 12.787 -16.540 -14.765 1.00 0.00 C ATOM 133 CG1 ILE A 9 13.989 -16.091 -13.929 1.00 0.00 C ATOM 134 CG2 ILE A 9 13.049 -17.808 -15.548 1.00 0.00 C ATOM 135 CD1 ILE A 9 15.280 -16.332 -14.681 1.00 0.00 C ATOM 0 H ILE A 9 10.638 -15.185 -14.334 1.00 0.00 H new ATOM 0 HA ILE A 9 13.222 -14.778 -15.840 1.00 0.00 H new ATOM 0 HB ILE A 9 11.971 -16.819 -14.098 1.00 0.00 H new ATOM 0 HG12 ILE A 9 13.895 -15.032 -13.686 1.00 0.00 H new ATOM 0 HG13 ILE A 9 14.005 -16.634 -12.984 1.00 0.00 H new ATOM 0 HG21 ILE A 9 13.374 -18.595 -14.868 1.00 0.00 H new ATOM 0 HG22 ILE A 9 12.135 -18.119 -16.053 1.00 0.00 H new ATOM 0 HG23 ILE A 9 13.827 -17.624 -16.288 1.00 0.00 H new ATOM 0 HD11 ILE A 9 16.123 -16.007 -14.071 1.00 0.00 H new ATOM 0 HD12 ILE A 9 15.380 -17.395 -14.901 1.00 0.00 H new ATOM 0 HD13 ILE A 9 15.268 -15.768 -15.614 1.00 0.00 H new ATOM 147 N TYR A 10 12.360 -15.941 -17.873 1.00 0.00 N ATOM 148 CA TYR A 10 11.824 -16.381 -19.153 1.00 0.00 C ATOM 149 C TYR A 10 12.717 -17.518 -19.539 1.00 0.00 C ATOM 150 O TYR A 10 13.866 -17.300 -19.877 1.00 0.00 O ATOM 151 CB TYR A 10 11.913 -15.238 -20.167 1.00 0.00 C ATOM 152 CG TYR A 10 10.771 -15.509 -21.127 1.00 0.00 C ATOM 153 CD1 TYR A 10 9.483 -15.352 -20.657 1.00 0.00 C ATOM 154 CD2 TYR A 10 10.988 -15.925 -22.425 1.00 0.00 C ATOM 155 CE1 TYR A 10 8.418 -15.609 -21.469 1.00 0.00 C ATOM 156 CE2 TYR A 10 9.911 -16.183 -23.239 1.00 0.00 C ATOM 157 CZ TYR A 10 8.635 -16.023 -22.754 1.00 0.00 C ATOM 158 OH TYR A 10 7.555 -16.276 -23.571 1.00 0.00 O ATOM 0 H TYR A 10 13.362 -15.748 -17.866 1.00 0.00 H new ATOM 0 HA TYR A 10 10.776 -16.677 -19.111 1.00 0.00 H new ATOM 0 HB2 TYR A 10 11.806 -14.267 -19.684 1.00 0.00 H new ATOM 0 HB3 TYR A 10 12.874 -15.234 -20.681 1.00 0.00 H new ATOM 0 HD1 TYR A 10 9.318 -15.024 -19.641 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.994 -16.047 -22.797 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.410 -15.486 -21.100 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.067 -16.510 -24.256 1.00 0.00 H new ATOM 0 HH TYR A 10 7.872 -16.561 -24.454 1.00 0.00 H new ATOM 168 N CYS A 11 12.209 -18.715 -19.473 1.00 0.00 N ATOM 169 CA CYS A 11 13.033 -19.871 -19.847 1.00 0.00 C ATOM 170 C CYS A 11 12.433 -20.561 -21.051 1.00 0.00 C ATOM 171 O CYS A 11 11.256 -20.874 -21.093 1.00 0.00 O ATOM 172 CB CYS A 11 13.086 -20.854 -18.746 1.00 0.00 C ATOM 173 SG CYS A 11 13.934 -20.486 -17.197 1.00 0.00 S ATOM 0 H CYS A 11 11.258 -18.933 -19.175 1.00 0.00 H new ATOM 0 HA CYS A 11 14.036 -19.507 -20.069 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.055 -21.102 -18.492 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.541 -21.758 -19.150 1.00 0.00 H new ATOM 178 N ASN A 12 13.291 -20.790 -21.993 1.00 0.00 N ATOM 179 CA ASN A 12 12.880 -21.461 -23.238 1.00 0.00 C ATOM 180 C ASN A 12 13.427 -22.848 -23.075 1.00 0.00 C ATOM 181 O ASN A 12 14.388 -23.245 -23.706 1.00 0.00 O ATOM 182 CB ASN A 12 13.495 -20.799 -24.448 1.00 0.00 C ATOM 183 CG ASN A 12 12.747 -21.335 -25.667 1.00 0.00 C ATOM 184 OD1 ASN A 12 11.536 -21.318 -25.754 1.00 0.00 O ATOM 185 ND2 ASN A 12 13.409 -21.833 -26.658 1.00 0.00 N ATOM 0 H ASN A 12 14.278 -20.535 -21.949 1.00 0.00 H new ATOM 0 HA ASN A 12 11.802 -21.429 -23.395 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.405 -19.715 -24.384 1.00 0.00 H new ATOM 0 HB3 ASN A 12 14.559 -21.027 -24.515 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.913 -22.193 -27.473 1.00 0.00 H new ATOM 0 HD22 ASN A 12 14.428 -21.866 -26.625 1.00 0.00 H new ATOM 192 N ARG A 13 12.772 -23.531 -22.172 1.00 0.00 N ATOM 193 CA ARG A 13 13.139 -24.941 -21.846 1.00 0.00 C ATOM 194 C ARG A 13 13.464 -25.679 -23.155 1.00 0.00 C ATOM 195 O ARG A 13 14.381 -26.470 -23.217 1.00 0.00 O ATOM 196 CB ARG A 13 11.951 -25.594 -21.092 1.00 0.00 C ATOM 197 CG ARG A 13 11.626 -24.789 -19.781 1.00 0.00 C ATOM 198 CD ARG A 13 12.886 -24.648 -18.869 1.00 0.00 C ATOM 199 NE ARG A 13 12.516 -23.867 -17.646 1.00 0.00 N ATOM 200 CZ ARG A 13 12.800 -24.325 -16.464 1.00 0.00 C ATOM 201 NH1 ARG A 13 12.021 -25.223 -15.944 1.00 0.00 N ATOM 202 NH2 ARG A 13 13.857 -23.850 -15.878 1.00 0.00 N ATOM 0 H ARG A 13 11.984 -23.164 -21.638 1.00 0.00 H new ATOM 0 HA ARG A 13 14.019 -24.989 -21.204 1.00 0.00 H new ATOM 0 HB2 ARG A 13 11.073 -25.621 -21.737 1.00 0.00 H new ATOM 0 HB3 ARG A 13 12.194 -26.627 -20.842 1.00 0.00 H new ATOM 0 HG2 ARG A 13 11.253 -23.799 -20.044 1.00 0.00 H new ATOM 0 HG3 ARG A 13 10.832 -25.293 -19.231 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.260 -25.633 -18.588 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.688 -24.145 -19.409 1.00 0.00 H new ATOM 0 HE ARG A 13 12.039 -22.971 -17.742 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.207 -25.554 -16.462 1.00 0.00 H new ATOM 0 HH12 ARG A 13 12.223 -25.598 -15.017 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.427 -23.146 -16.347 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.117 -24.181 -14.949 1.00 0.00 H new ATOM 216 N ARG A 14 12.670 -25.360 -24.146 1.00 0.00 N ATOM 217 CA ARG A 14 12.802 -25.941 -25.514 1.00 0.00 C ATOM 218 C ARG A 14 14.286 -25.924 -25.922 1.00 0.00 C ATOM 219 O ARG A 14 14.833 -26.930 -26.318 1.00 0.00 O ATOM 220 CB ARG A 14 11.943 -25.090 -26.463 1.00 0.00 C ATOM 221 CG ARG A 14 10.454 -25.252 -26.057 1.00 0.00 C ATOM 222 CD ARG A 14 9.626 -24.106 -26.644 1.00 0.00 C ATOM 223 NE ARG A 14 9.684 -24.171 -28.138 1.00 0.00 N ATOM 224 CZ ARG A 14 8.583 -24.316 -28.812 1.00 0.00 C ATOM 225 NH1 ARG A 14 7.849 -23.261 -28.993 1.00 0.00 N ATOM 226 NH2 ARG A 14 8.291 -25.501 -29.255 1.00 0.00 N ATOM 0 H ARG A 14 11.904 -24.692 -24.056 1.00 0.00 H new ATOM 0 HA ARG A 14 12.459 -26.975 -25.551 1.00 0.00 H new ATOM 0 HB2 ARG A 14 12.240 -24.043 -26.406 1.00 0.00 H new ATOM 0 HB3 ARG A 14 12.091 -25.407 -27.495 1.00 0.00 H new ATOM 0 HG2 ARG A 14 10.072 -26.208 -26.415 1.00 0.00 H new ATOM 0 HG3 ARG A 14 10.363 -25.259 -24.971 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.593 -24.178 -26.305 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.010 -23.148 -26.295 1.00 0.00 H new ATOM 0 HE ARG A 14 10.579 -24.102 -28.622 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.145 -22.362 -28.612 1.00 0.00 H new ATOM 0 HH12 ARG A 14 6.976 -23.331 -29.517 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.919 -26.284 -29.070 1.00 0.00 H new ATOM 0 HH22 ARG A 14 7.434 -25.649 -29.788 1.00 0.00 H new ATOM 240 N THR A 15 14.904 -24.778 -25.816 1.00 0.00 N ATOM 241 CA THR A 15 16.345 -24.649 -26.178 1.00 0.00 C ATOM 242 C THR A 15 17.043 -24.309 -24.857 1.00 0.00 C ATOM 243 O THR A 15 17.917 -23.464 -24.820 1.00 0.00 O ATOM 244 CB THR A 15 16.500 -23.508 -27.211 1.00 0.00 C ATOM 245 OG1 THR A 15 16.114 -22.316 -26.540 1.00 0.00 O ATOM 246 CG2 THR A 15 15.452 -23.638 -28.288 1.00 0.00 C ATOM 0 H THR A 15 14.466 -23.916 -25.490 1.00 0.00 H new ATOM 0 HA THR A 15 16.767 -25.547 -26.628 1.00 0.00 H new ATOM 0 HB THR A 15 17.512 -23.522 -27.615 1.00 0.00 H new ATOM 0 HG1 THR A 15 16.195 -21.555 -27.152 1.00 0.00 H new ATOM 0 HG21 THR A 15 15.570 -22.830 -29.010 1.00 0.00 H new ATOM 0 HG22 THR A 15 15.567 -24.596 -28.794 1.00 0.00 H new ATOM 0 HG23 THR A 15 14.460 -23.582 -27.839 1.00 0.00 H new ATOM 254 N GLY A 16 16.583 -25.005 -23.849 1.00 0.00 N ATOM 255 CA GLY A 16 17.040 -24.924 -22.426 1.00 0.00 C ATOM 256 C GLY A 16 17.878 -23.720 -22.125 1.00 0.00 C ATOM 257 O GLY A 16 18.999 -23.840 -21.667 1.00 0.00 O ATOM 0 H GLY A 16 15.838 -25.690 -23.973 1.00 0.00 H new ATOM 0 HA2 GLY A 16 16.167 -24.919 -21.774 1.00 0.00 H new ATOM 0 HA3 GLY A 16 17.611 -25.821 -22.187 1.00 0.00 H new ATOM 261 N LYS A 17 17.295 -22.584 -22.392 1.00 0.00 N ATOM 262 CA LYS A 17 18.019 -21.331 -22.143 1.00 0.00 C ATOM 263 C LYS A 17 17.052 -20.386 -21.494 1.00 0.00 C ATOM 264 O LYS A 17 15.971 -20.142 -21.990 1.00 0.00 O ATOM 265 CB LYS A 17 18.506 -20.761 -23.458 1.00 0.00 C ATOM 266 CG LYS A 17 19.412 -19.541 -23.181 1.00 0.00 C ATOM 267 CD LYS A 17 20.140 -19.121 -24.472 1.00 0.00 C ATOM 268 CE LYS A 17 21.236 -20.162 -24.807 1.00 0.00 C ATOM 269 NZ LYS A 17 21.780 -19.901 -26.170 1.00 0.00 N ATOM 0 H LYS A 17 16.353 -22.481 -22.770 1.00 0.00 H new ATOM 0 HA LYS A 17 18.885 -21.494 -21.501 1.00 0.00 H new ATOM 0 HB2 LYS A 17 19.057 -21.519 -24.014 1.00 0.00 H new ATOM 0 HB3 LYS A 17 17.658 -20.466 -24.076 1.00 0.00 H new ATOM 0 HG2 LYS A 17 18.814 -18.711 -22.805 1.00 0.00 H new ATOM 0 HG3 LYS A 17 20.139 -19.786 -22.407 1.00 0.00 H new ATOM 0 HD2 LYS A 17 19.430 -19.047 -25.295 1.00 0.00 H new ATOM 0 HD3 LYS A 17 20.586 -18.135 -24.346 1.00 0.00 H new ATOM 0 HE2 LYS A 17 22.037 -20.110 -24.070 1.00 0.00 H new ATOM 0 HE3 LYS A 17 20.822 -21.169 -24.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 22.516 -20.602 -26.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 21.013 -19.972 -26.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 22.191 -18.946 -26.203 1.00 0.00 H new ATOM 283 N CYS A 18 17.487 -19.894 -20.386 1.00 0.00 N ATOM 284 CA CYS A 18 16.689 -18.932 -19.598 1.00 0.00 C ATOM 285 C CYS A 18 17.417 -17.584 -19.599 1.00 0.00 C ATOM 286 O CYS A 18 18.624 -17.487 -19.723 1.00 0.00 O ATOM 287 CB CYS A 18 16.565 -19.404 -18.170 1.00 0.00 C ATOM 288 SG CYS A 18 15.814 -20.993 -17.737 1.00 0.00 S ATOM 0 H CYS A 18 18.393 -20.124 -19.977 1.00 0.00 H new ATOM 0 HA CYS A 18 15.695 -18.843 -20.037 1.00 0.00 H new ATOM 0 HB2 CYS A 18 17.573 -19.411 -17.754 1.00 0.00 H new ATOM 0 HB3 CYS A 18 16.005 -18.637 -17.635 1.00 0.00 H new ATOM 293 N GLN A 19 16.582 -16.609 -19.458 1.00 0.00 N ATOM 294 CA GLN A 19 16.923 -15.166 -19.415 1.00 0.00 C ATOM 295 C GLN A 19 15.770 -14.581 -18.593 1.00 0.00 C ATOM 296 O GLN A 19 15.039 -15.327 -17.970 1.00 0.00 O ATOM 297 CB GLN A 19 16.956 -14.683 -20.876 1.00 0.00 C ATOM 298 CG GLN A 19 15.656 -15.151 -21.589 1.00 0.00 C ATOM 299 CD GLN A 19 15.798 -15.019 -23.091 1.00 0.00 C ATOM 300 OE1 GLN A 19 16.000 -13.945 -23.609 1.00 0.00 O ATOM 301 NE2 GLN A 19 15.702 -16.071 -23.849 1.00 0.00 N ATOM 0 H GLN A 19 15.580 -16.773 -19.362 1.00 0.00 H new ATOM 0 HA GLN A 19 17.881 -14.890 -18.975 1.00 0.00 H new ATOM 0 HB2 GLN A 19 17.036 -13.597 -20.912 1.00 0.00 H new ATOM 0 HB3 GLN A 19 17.832 -15.084 -21.386 1.00 0.00 H new ATOM 0 HG2 GLN A 19 15.444 -16.188 -21.328 1.00 0.00 H new ATOM 0 HG3 GLN A 19 14.811 -14.556 -21.244 1.00 0.00 H new ATOM 0 HE21 GLN A 19 15.532 -16.986 -23.432 1.00 0.00 H new ATOM 0 HE22 GLN A 19 15.797 -15.981 -24.861 1.00 0.00 H new ATOM 310 N ARG A 20 15.590 -13.291 -18.572 1.00 0.00 N ATOM 311 CA ARG A 20 14.516 -12.676 -17.823 1.00 0.00 C ATOM 312 C ARG A 20 13.697 -11.766 -18.733 1.00 0.00 C ATOM 313 O ARG A 20 14.142 -11.372 -19.795 1.00 0.00 O ATOM 314 CB ARG A 20 15.130 -11.894 -16.679 1.00 0.00 C ATOM 315 CG ARG A 20 15.724 -12.868 -15.632 1.00 0.00 C ATOM 316 CD ARG A 20 16.210 -12.090 -14.392 1.00 0.00 C ATOM 317 NE ARG A 20 15.311 -12.408 -13.229 1.00 0.00 N ATOM 318 CZ ARG A 20 15.845 -12.938 -12.164 1.00 0.00 C ATOM 319 NH1 ARG A 20 16.390 -12.146 -11.285 1.00 0.00 N ATOM 320 NH2 ARG A 20 15.811 -14.231 -12.045 1.00 0.00 N ATOM 0 H ARG A 20 16.182 -12.629 -19.073 1.00 0.00 H new ATOM 0 HA ARG A 20 13.842 -13.435 -17.426 1.00 0.00 H new ATOM 0 HB2 ARG A 20 15.910 -11.233 -17.057 1.00 0.00 H new ATOM 0 HB3 ARG A 20 14.374 -11.262 -16.213 1.00 0.00 H new ATOM 0 HG2 ARG A 20 14.972 -13.600 -15.339 1.00 0.00 H new ATOM 0 HG3 ARG A 20 16.554 -13.422 -16.070 1.00 0.00 H new ATOM 0 HD2 ARG A 20 17.239 -12.362 -14.157 1.00 0.00 H new ATOM 0 HD3 ARG A 20 16.201 -11.019 -14.593 1.00 0.00 H new ATOM 0 HE ARG A 20 14.310 -12.214 -13.272 1.00 0.00 H new ATOM 0 HH11 ARG A 20 16.392 -11.138 -11.439 1.00 0.00 H new ATOM 0 HH12 ARG A 20 16.815 -12.534 -10.443 1.00 0.00 H new ATOM 0 HH21 ARG A 20 15.376 -14.799 -12.772 1.00 0.00 H new ATOM 0 HH22 ARG A 20 16.219 -14.679 -11.224 1.00 0.00 H new ATOM 334 N MET A 21 12.526 -11.499 -18.239 1.00 0.00 N ATOM 335 CA MET A 21 11.534 -10.627 -18.923 1.00 0.00 C ATOM 336 C MET A 21 11.155 -9.600 -17.831 1.00 0.00 C ATOM 337 O MET A 21 11.718 -8.521 -17.888 1.00 0.00 O ATOM 338 CB MET A 21 10.341 -11.528 -19.365 1.00 0.00 C ATOM 339 CG MET A 21 9.438 -10.855 -20.412 1.00 0.00 C ATOM 340 SD MET A 21 8.440 -9.413 -19.957 1.00 0.00 S ATOM 341 CE MET A 21 9.519 -8.091 -20.566 1.00 0.00 C ATOM 342 OXT MET A 21 10.341 -9.943 -16.988 1.00 0.00 O ATOM 0 H MET A 21 12.200 -11.868 -17.345 1.00 0.00 H new ATOM 0 HA MET A 21 11.884 -10.118 -19.821 1.00 0.00 H new ATOM 0 HB2 MET A 21 10.729 -12.461 -19.773 1.00 0.00 H new ATOM 0 HB3 MET A 21 9.744 -11.787 -18.490 1.00 0.00 H new ATOM 0 HG2 MET A 21 10.074 -10.558 -21.246 1.00 0.00 H new ATOM 0 HG3 MET A 21 8.755 -11.616 -20.788 1.00 0.00 H new ATOM 0 HE1 MET A 21 9.213 -7.141 -20.128 1.00 0.00 H new ATOM 0 HE2 MET A 21 10.550 -8.305 -20.285 1.00 0.00 H new ATOM 0 HE3 MET A 21 9.444 -8.031 -21.652 1.00 0.00 H new TER 352 MET A 21