USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 229 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 5 SER OG : rot 72:sc= 1.28 USER MOD Single : A 9 MET CE :methyl -115:sc= -0.158 (180deg=-1.95!) USER MOD Single : A 10 GLN : amide:sc= -1.29 K(o=-1.3,f=-1.9) USER MOD Single : A 11 LYS NZ :NH3+ 165:sc= -0.0157 (180deg=-0.198) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= 1.1 K(o=1.1,f=-3.5!) USER MOD Single : A 23 HIS : no HE2:sc= 0.632 K(o=0.63,f=-6.5!) USER MOD Single : A 28 SER OG : rot 33:sc= 0.778 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -9.047 -4.939 1.322 1.00 0.00 N ATOM 11 CA LEU A 2 -8.618 -4.035 0.271 1.00 0.00 C ATOM 12 C LEU A 2 -9.847 -3.441 -0.409 1.00 0.00 C ATOM 13 O LEU A 2 -10.892 -4.091 -0.470 1.00 0.00 O ATOM 14 CB LEU A 2 -7.708 -4.734 -0.750 1.00 0.00 C ATOM 15 CG LEU A 2 -6.301 -5.101 -0.247 1.00 0.00 C ATOM 16 CD1 LEU A 2 -6.341 -6.303 0.684 1.00 0.00 C ATOM 17 CD2 LEU A 2 -5.366 -5.366 -1.416 1.00 0.00 C ATOM 0 HA LEU A 2 -8.027 -3.236 0.719 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.203 -5.645 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.605 -4.087 -1.621 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.920 -4.251 0.319 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -5.331 -6.536 1.021 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -6.968 -6.075 1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.753 -7.161 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.376 -5.624 -1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -5.754 -6.192 -2.012 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.297 -4.472 -2.036 1.00 0.00 H new ATOM 29 N ILE A 3 -9.718 -2.208 -0.909 1.00 0.00 N ATOM 30 CA ILE A 3 -10.868 -1.456 -1.418 1.00 0.00 C ATOM 31 C ILE A 3 -11.823 -1.171 -0.258 1.00 0.00 C ATOM 32 O ILE A 3 -12.944 -1.685 -0.204 1.00 0.00 O ATOM 33 CB ILE A 3 -11.617 -2.208 -2.549 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.630 -2.692 -3.616 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.674 -1.308 -3.183 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.278 -3.506 -4.715 1.00 0.00 C ATOM 0 H ILE A 3 -8.830 -1.711 -0.972 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.498 -0.526 -1.850 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.113 -3.074 -2.112 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.134 -1.828 -4.059 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -9.857 -3.293 -3.138 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.189 -1.853 -3.974 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.395 -1.003 -2.424 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.194 -0.424 -3.604 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.520 -3.815 -5.434 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.750 -4.389 -4.284 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.032 -2.901 -5.219 1.00 0.00 H new ATOM 48 N GLU A 4 -11.356 -0.364 0.686 1.00 0.00 N ATOM 49 CA GLU A 4 -12.110 -0.091 1.901 1.00 0.00 C ATOM 50 C GLU A 4 -12.040 1.395 2.245 1.00 0.00 C ATOM 51 O GLU A 4 -12.993 2.145 2.023 1.00 0.00 O ATOM 52 CB GLU A 4 -11.546 -0.915 3.062 1.00 0.00 C ATOM 53 CG GLU A 4 -12.568 -1.279 4.124 1.00 0.00 C ATOM 54 CD GLU A 4 -13.482 -2.402 3.682 1.00 0.00 C ATOM 55 OE1 GLU A 4 -13.085 -3.582 3.808 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.597 -2.116 3.204 1.00 0.00 O ATOM 0 H GLU A 4 -10.456 0.114 0.633 1.00 0.00 H new ATOM 0 HA GLU A 4 -13.151 -0.368 1.735 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.111 -1.832 2.664 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.737 -0.355 3.530 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.051 -1.573 5.037 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.166 -0.400 4.365 1.00 0.00 H new ATOM 63 N SER A 5 -10.895 1.807 2.773 1.00 0.00 N ATOM 64 CA SER A 5 -10.677 3.190 3.173 1.00 0.00 C ATOM 65 C SER A 5 -10.279 4.044 1.972 1.00 0.00 C ATOM 66 O SER A 5 -9.729 3.534 0.993 1.00 0.00 O ATOM 67 CB SER A 5 -9.584 3.249 4.240 1.00 0.00 C ATOM 68 OG SER A 5 -9.832 2.300 5.265 1.00 0.00 O ATOM 0 H SER A 5 -10.095 1.195 2.935 1.00 0.00 H new ATOM 0 HA SER A 5 -11.607 3.586 3.582 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.613 3.054 3.784 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.540 4.251 4.668 1.00 0.00 H new ATOM 0 HG SER A 5 -9.670 1.397 4.921 1.00 0.00 H new ATOM 74 N ILE A 6 -10.558 5.341 2.051 1.00 0.00 N ATOM 75 CA ILE A 6 -10.272 6.254 0.951 1.00 0.00 C ATOM 76 C ILE A 6 -9.153 7.226 1.338 1.00 0.00 C ATOM 77 O ILE A 6 -8.593 7.930 0.493 1.00 0.00 O ATOM 78 CB ILE A 6 -11.543 7.040 0.524 1.00 0.00 C ATOM 79 CG1 ILE A 6 -12.700 6.073 0.217 1.00 0.00 C ATOM 80 CG2 ILE A 6 -11.261 7.918 -0.692 1.00 0.00 C ATOM 81 CD1 ILE A 6 -12.387 5.059 -0.865 1.00 0.00 C ATOM 0 H ILE A 6 -10.982 5.783 2.866 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.943 5.657 0.100 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.832 7.684 1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.968 5.543 1.131 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.573 6.652 -0.084 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -12.167 8.457 -0.970 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -10.474 8.632 -0.450 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -10.941 7.293 -1.526 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.253 4.415 -1.022 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.149 5.579 -1.793 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.534 4.452 -0.560 1.00 0.00 H new ATOM 93 N ALA A 7 -8.819 7.253 2.619 1.00 0.00 N ATOM 94 CA ALA A 7 -7.720 8.079 3.098 1.00 0.00 C ATOM 95 C ALA A 7 -6.405 7.422 2.711 1.00 0.00 C ATOM 96 O ALA A 7 -6.301 6.197 2.736 1.00 0.00 O ATOM 97 CB ALA A 7 -7.809 8.268 4.602 1.00 0.00 C ATOM 0 H ALA A 7 -9.292 6.714 3.345 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.778 9.066 2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.979 8.888 4.941 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -8.751 8.755 4.852 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -7.761 7.297 5.094 1.00 0.00 H new ATOM 103 N CYS A 8 -5.404 8.208 2.346 1.00 0.00 N ATOM 104 CA CYS A 8 -4.198 7.626 1.796 1.00 0.00 C ATOM 105 C CYS A 8 -2.961 7.947 2.624 1.00 0.00 C ATOM 106 O CYS A 8 -2.801 9.047 3.157 1.00 0.00 O ATOM 107 CB CYS A 8 -4.007 8.077 0.350 1.00 0.00 C ATOM 108 SG CYS A 8 -3.423 9.794 0.142 1.00 0.00 S ATOM 0 H CYS A 8 -5.403 9.225 2.419 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.322 6.543 1.824 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.295 7.407 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.955 7.966 -0.177 1.00 0.00 H new ATOM 113 N MET A 9 -2.107 6.947 2.729 1.00 0.00 N ATOM 114 CA MET A 9 -0.814 7.051 3.373 1.00 0.00 C ATOM 115 C MET A 9 0.241 7.342 2.317 1.00 0.00 C ATOM 116 O MET A 9 0.038 7.070 1.128 1.00 0.00 O ATOM 117 CB MET A 9 -0.482 5.737 4.096 1.00 0.00 C ATOM 118 CG MET A 9 -1.517 5.330 5.142 1.00 0.00 C ATOM 119 SD MET A 9 -1.552 6.434 6.567 1.00 0.00 S ATOM 120 CE MET A 9 -0.011 5.992 7.367 1.00 0.00 C ATOM 0 H MET A 9 -2.299 6.016 2.359 1.00 0.00 H new ATOM 0 HA MET A 9 -0.833 7.858 4.106 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.392 4.940 3.358 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.490 5.835 4.579 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.504 5.311 4.680 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.304 4.316 5.480 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.221 5.541 8.337 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.531 5.280 6.745 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.596 6.887 7.507 1.00 0.00 H new ATOM 130 N GLN A 10 1.359 7.888 2.754 1.00 0.00 N ATOM 131 CA GLN A 10 2.427 8.292 1.854 1.00 0.00 C ATOM 132 C GLN A 10 3.179 7.081 1.306 1.00 0.00 C ATOM 133 O GLN A 10 2.915 5.939 1.694 1.00 0.00 O ATOM 134 CB GLN A 10 3.406 9.232 2.574 1.00 0.00 C ATOM 135 CG GLN A 10 2.810 10.572 3.007 1.00 0.00 C ATOM 136 CD GLN A 10 1.803 10.453 4.141 1.00 0.00 C ATOM 137 OE1 GLN A 10 0.599 10.318 3.914 1.00 0.00 O ATOM 138 NE2 GLN A 10 2.288 10.485 5.371 1.00 0.00 N ATOM 0 H GLN A 10 1.555 8.065 3.739 1.00 0.00 H new ATOM 0 HA GLN A 10 1.973 8.820 1.016 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.795 8.722 3.455 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.254 9.423 1.916 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.617 11.236 3.317 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.325 11.039 2.149 1.00 0.00 H new ATOM 0 HE21 GLN A 10 3.291 10.598 5.521 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.660 10.396 6.169 1.00 0.00 H new ATOM 147 N LYS A 11 4.109 7.340 0.399 1.00 0.00 N ATOM 148 CA LYS A 11 4.930 6.294 -0.186 1.00 0.00 C ATOM 149 C LYS A 11 5.764 5.612 0.891 1.00 0.00 C ATOM 150 O LYS A 11 6.344 6.276 1.749 1.00 0.00 O ATOM 151 CB LYS A 11 5.844 6.892 -1.257 1.00 0.00 C ATOM 152 CG LYS A 11 6.648 5.853 -2.030 1.00 0.00 C ATOM 153 CD LYS A 11 7.583 6.497 -3.051 1.00 0.00 C ATOM 154 CE LYS A 11 8.740 7.231 -2.376 1.00 0.00 C ATOM 155 NZ LYS A 11 9.654 6.297 -1.666 1.00 0.00 N ATOM 0 H LYS A 11 4.314 8.276 0.050 1.00 0.00 H new ATOM 0 HA LYS A 11 4.279 5.550 -0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.239 7.465 -1.959 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.533 7.592 -0.784 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.232 5.253 -1.332 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.966 5.173 -2.541 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.978 5.730 -3.717 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.020 7.196 -3.669 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.302 7.789 -3.125 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.344 7.959 -1.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.545 6.785 -1.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.205 5.975 -0.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.852 5.476 -2.273 1.00 0.00 H new ATOM 169 N GLY A 12 5.803 4.289 0.858 1.00 0.00 N ATOM 170 CA GLY A 12 6.604 3.544 1.808 1.00 0.00 C ATOM 171 C GLY A 12 5.910 3.343 3.138 1.00 0.00 C ATOM 172 O GLY A 12 6.528 2.899 4.103 1.00 0.00 O ATOM 0 H GLY A 12 5.292 3.715 0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.851 2.571 1.383 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.545 4.069 1.971 1.00 0.00 H new ATOM 176 N LEU A 13 4.630 3.678 3.204 1.00 0.00 N ATOM 177 CA LEU A 13 3.881 3.537 4.438 1.00 0.00 C ATOM 178 C LEU A 13 2.957 2.329 4.366 1.00 0.00 C ATOM 179 O LEU A 13 2.621 1.858 3.275 1.00 0.00 O ATOM 180 CB LEU A 13 3.071 4.803 4.723 1.00 0.00 C ATOM 181 CG LEU A 13 3.884 6.077 4.970 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.011 7.129 5.617 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.106 5.807 5.835 1.00 0.00 C ATOM 0 H LEU A 13 4.093 4.048 2.420 1.00 0.00 H new ATOM 0 HA LEU A 13 4.590 3.387 5.252 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.402 4.980 3.881 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.444 4.621 5.596 1.00 0.00 H new ATOM 0 HG LEU A 13 4.236 6.440 4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.597 8.032 5.789 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.172 7.360 4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.634 6.754 6.568 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.656 6.735 5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.789 5.411 6.800 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.750 5.081 5.339 1.00 0.00 H new ATOM 195 N PRO A 14 2.552 1.802 5.534 1.00 0.00 N ATOM 196 CA PRO A 14 1.635 0.666 5.613 1.00 0.00 C ATOM 197 C PRO A 14 0.263 1.014 5.057 1.00 0.00 C ATOM 198 O PRO A 14 -0.362 1.981 5.492 1.00 0.00 O ATOM 199 CB PRO A 14 1.534 0.363 7.115 1.00 0.00 C ATOM 200 CG PRO A 14 2.664 1.095 7.750 1.00 0.00 C ATOM 201 CD PRO A 14 2.953 2.275 6.867 1.00 0.00 C ATOM 0 HA PRO A 14 1.992 -0.181 5.028 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.577 0.695 7.518 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.606 -0.708 7.304 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.400 1.419 8.757 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.541 0.453 7.841 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.384 3.154 7.170 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.007 2.551 6.896 1.00 0.00 H new ATOM 209 N CYS A 15 -0.193 0.235 4.094 1.00 0.00 N ATOM 210 CA CYS A 15 -1.501 0.439 3.512 1.00 0.00 C ATOM 211 C CYS A 15 -2.176 -0.914 3.355 1.00 0.00 C ATOM 212 O CYS A 15 -1.570 -1.862 2.851 1.00 0.00 O ATOM 213 CB CYS A 15 -1.384 1.171 2.170 1.00 0.00 C ATOM 214 SG CYS A 15 -0.753 0.161 0.795 1.00 0.00 S ATOM 0 H CYS A 15 0.328 -0.548 3.699 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.109 1.066 4.164 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.366 1.556 1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.728 2.032 2.299 1.00 0.00 H new ATOM 219 N MET A 16 -3.410 -1.021 3.814 1.00 0.00 N ATOM 220 CA MET A 16 -4.068 -2.320 3.883 1.00 0.00 C ATOM 221 C MET A 16 -5.098 -2.470 2.776 1.00 0.00 C ATOM 222 O MET A 16 -5.535 -3.576 2.462 1.00 0.00 O ATOM 223 CB MET A 16 -4.712 -2.528 5.261 1.00 0.00 C ATOM 224 CG MET A 16 -3.717 -2.401 6.403 1.00 0.00 C ATOM 225 SD MET A 16 -2.417 -3.648 6.324 1.00 0.00 S ATOM 226 CE MET A 16 -1.195 -2.948 7.428 1.00 0.00 C ATOM 0 H MET A 16 -3.974 -0.237 4.142 1.00 0.00 H new ATOM 0 HA MET A 16 -3.310 -3.090 3.740 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.510 -1.798 5.398 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.174 -3.515 5.296 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.267 -1.409 6.380 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.245 -2.490 7.353 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.331 -3.610 7.481 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.883 -1.973 7.054 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.626 -2.834 8.423 1.00 0.00 H new ATOM 236 N GLU A 17 -5.486 -1.352 2.197 1.00 0.00 N ATOM 237 CA GLU A 17 -6.361 -1.352 1.042 1.00 0.00 C ATOM 238 C GLU A 17 -5.792 -0.441 -0.032 1.00 0.00 C ATOM 239 O GLU A 17 -5.090 0.509 0.281 1.00 0.00 O ATOM 240 CB GLU A 17 -7.778 -0.920 1.424 1.00 0.00 C ATOM 241 CG GLU A 17 -7.851 0.412 2.139 1.00 0.00 C ATOM 242 CD GLU A 17 -7.689 0.279 3.645 1.00 0.00 C ATOM 243 OE1 GLU A 17 -6.547 0.328 4.143 1.00 0.00 O ATOM 244 OE2 GLU A 17 -8.716 0.124 4.338 1.00 0.00 O ATOM 0 H GLU A 17 -5.206 -0.423 2.511 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.421 -2.368 0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.386 -0.868 0.520 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.220 -1.686 2.061 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.074 1.071 1.751 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.809 0.885 1.921 1.00 0.00 H new ATOM 251 N HIS A 18 -6.101 -0.741 -1.291 1.00 0.00 N ATOM 252 CA HIS A 18 -5.488 -0.059 -2.436 1.00 0.00 C ATOM 253 C HIS A 18 -5.462 1.461 -2.300 1.00 0.00 C ATOM 254 O HIS A 18 -4.427 2.086 -2.537 1.00 0.00 O ATOM 255 CB HIS A 18 -6.202 -0.442 -3.730 1.00 0.00 C ATOM 256 CG HIS A 18 -5.533 -1.556 -4.468 1.00 0.00 C ATOM 257 ND1 HIS A 18 -4.599 -1.344 -5.457 1.00 0.00 N ATOM 258 CD2 HIS A 18 -5.649 -2.895 -4.342 1.00 0.00 C ATOM 259 CE1 HIS A 18 -4.165 -2.507 -5.904 1.00 0.00 C ATOM 260 NE2 HIS A 18 -4.788 -3.465 -5.244 1.00 0.00 N ATOM 0 H HIS A 18 -6.779 -1.458 -1.549 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.451 -0.393 -2.462 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.227 -0.733 -3.499 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.257 0.432 -4.379 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.291 -0.431 -5.792 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.299 -3.420 -3.658 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.426 -2.651 -6.678 1.00 0.00 H new ATOM 269 N VAL A 19 -6.578 2.051 -1.903 1.00 0.00 N ATOM 270 CA VAL A 19 -6.689 3.502 -1.860 1.00 0.00 C ATOM 271 C VAL A 19 -5.990 4.081 -0.625 1.00 0.00 C ATOM 272 O VAL A 19 -5.785 5.292 -0.516 1.00 0.00 O ATOM 273 CB VAL A 19 -8.168 3.937 -1.905 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.305 5.444 -1.969 1.00 0.00 C ATOM 275 CG2 VAL A 19 -8.858 3.296 -3.093 1.00 0.00 C ATOM 0 H VAL A 19 -7.417 1.551 -1.607 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.186 3.899 -2.741 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.646 3.602 -0.984 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.361 5.712 -1.999 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.843 5.889 -1.088 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -7.810 5.817 -2.866 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -9.902 3.607 -3.119 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -8.363 3.608 -4.013 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.805 2.211 -3.003 1.00 0.00 H new ATOM 285 N ASP A 20 -5.578 3.204 0.281 1.00 0.00 N ATOM 286 CA ASP A 20 -4.908 3.634 1.504 1.00 0.00 C ATOM 287 C ASP A 20 -3.482 4.086 1.203 1.00 0.00 C ATOM 288 O ASP A 20 -2.802 4.611 2.065 1.00 0.00 O ATOM 289 CB ASP A 20 -4.902 2.527 2.565 1.00 0.00 C ATOM 290 CG ASP A 20 -4.524 3.027 3.949 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.306 3.795 4.549 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.464 2.616 4.466 1.00 0.00 O ATOM 0 H ASP A 20 -5.695 2.194 0.194 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.469 4.477 1.906 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.890 2.069 2.609 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.202 1.747 2.264 1.00 0.00 H new ATOM 297 N CYS A 21 -3.003 3.834 -0.008 1.00 0.00 N ATOM 298 CA CYS A 21 -1.806 4.516 -0.490 1.00 0.00 C ATOM 299 C CYS A 21 -2.209 5.633 -1.435 1.00 0.00 C ATOM 300 O CYS A 21 -3.097 5.453 -2.266 1.00 0.00 O ATOM 301 CB CYS A 21 -0.816 3.598 -1.210 1.00 0.00 C ATOM 302 SG CYS A 21 0.602 4.538 -1.888 1.00 0.00 S ATOM 0 H CYS A 21 -3.416 3.174 -0.667 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.298 4.900 0.394 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.453 2.839 -0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.326 3.074 -2.018 1.00 0.00 H new ATOM 307 N CYS A 22 -1.560 6.782 -1.309 1.00 0.00 N ATOM 308 CA CYS A 22 -1.825 7.915 -2.198 1.00 0.00 C ATOM 309 C CYS A 22 -1.439 7.596 -3.644 1.00 0.00 C ATOM 310 O CYS A 22 -1.786 8.336 -4.562 1.00 0.00 O ATOM 311 CB CYS A 22 -1.072 9.159 -1.716 1.00 0.00 C ATOM 312 SG CYS A 22 -1.402 9.614 0.022 1.00 0.00 S ATOM 0 H CYS A 22 -0.846 6.959 -0.602 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.897 8.112 -2.171 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.002 8.991 -1.838 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.338 10.000 -2.356 1.00 0.00 H new ATOM 317 N HIS A 23 -0.713 6.497 -3.847 1.00 0.00 N ATOM 318 CA HIS A 23 -0.359 6.064 -5.199 1.00 0.00 C ATOM 319 C HIS A 23 -1.294 4.950 -5.680 1.00 0.00 C ATOM 320 O HIS A 23 -1.234 4.534 -6.837 1.00 0.00 O ATOM 321 CB HIS A 23 1.111 5.618 -5.274 1.00 0.00 C ATOM 322 CG HIS A 23 2.087 6.709 -4.926 1.00 0.00 C ATOM 323 ND1 HIS A 23 3.392 6.466 -4.560 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.943 8.056 -4.898 1.00 0.00 C ATOM 325 CE1 HIS A 23 4.005 7.611 -4.325 1.00 0.00 C ATOM 326 NE2 HIS A 23 3.147 8.590 -4.522 1.00 0.00 N ATOM 0 H HIS A 23 -0.362 5.896 -3.102 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.482 6.919 -5.864 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.262 4.777 -4.598 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.323 5.259 -6.281 1.00 0.00 H new ATOM 0 HD1 HIS A 23 3.819 5.543 -4.482 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.044 8.607 -5.130 1.00 0.00 H new ATOM 0 HE1 HIS A 23 5.035 7.725 -4.022 1.00 0.00 H new ATOM 335 N GLY A 24 -2.152 4.470 -4.783 1.00 0.00 N ATOM 336 CA GLY A 24 -3.232 3.582 -5.176 1.00 0.00 C ATOM 337 C GLY A 24 -2.869 2.108 -5.260 1.00 0.00 C ATOM 338 O GLY A 24 -3.739 1.278 -5.525 1.00 0.00 O ATOM 0 H GLY A 24 -2.117 4.682 -3.786 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.050 3.697 -4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.607 3.902 -6.148 1.00 0.00 H new ATOM 342 N VAL A 25 -1.616 1.748 -5.030 1.00 0.00 N ATOM 343 CA VAL A 25 -1.219 0.357 -5.193 1.00 0.00 C ATOM 344 C VAL A 25 -0.730 -0.248 -3.887 1.00 0.00 C ATOM 345 O VAL A 25 0.343 0.096 -3.391 1.00 0.00 O ATOM 346 CB VAL A 25 -0.120 0.205 -6.249 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.108 -1.264 -6.557 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.481 0.976 -7.505 1.00 0.00 C ATOM 0 H VAL A 25 -0.872 2.381 -4.737 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.111 -0.176 -5.521 1.00 0.00 H new ATOM 0 HB VAL A 25 0.808 0.620 -5.856 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.891 -1.361 -7.309 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.411 -1.784 -5.648 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.815 -1.704 -6.936 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.311 0.857 -8.245 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.417 0.593 -7.911 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.596 2.033 -7.263 1.00 0.00 H new ATOM 358 N CYS A 26 -1.533 -1.137 -3.330 1.00 0.00 N ATOM 359 CA CYS A 26 -1.153 -1.869 -2.132 1.00 0.00 C ATOM 360 C CYS A 26 -0.887 -3.337 -2.436 1.00 0.00 C ATOM 361 O CYS A 26 -1.733 -4.020 -3.016 1.00 0.00 O ATOM 362 CB CYS A 26 -2.226 -1.719 -1.061 1.00 0.00 C ATOM 363 SG CYS A 26 -2.357 -0.020 -0.432 1.00 0.00 S ATOM 0 H CYS A 26 -2.458 -1.371 -3.690 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.223 -1.443 -1.755 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.188 -2.025 -1.471 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.004 -2.392 -0.233 1.00 0.00 H new ATOM 368 N ASP A 27 0.287 -3.808 -2.050 1.00 0.00 N ATOM 369 CA ASP A 27 0.649 -5.214 -2.194 1.00 0.00 C ATOM 370 C ASP A 27 1.680 -5.544 -1.128 1.00 0.00 C ATOM 371 O ASP A 27 2.515 -4.685 -0.829 1.00 0.00 O ATOM 372 CB ASP A 27 1.234 -5.477 -3.583 1.00 0.00 C ATOM 373 CG ASP A 27 1.265 -6.953 -3.926 1.00 0.00 C ATOM 374 OD1 ASP A 27 2.174 -7.661 -3.459 1.00 0.00 O ATOM 375 OD2 ASP A 27 0.368 -7.412 -4.664 1.00 0.00 O ATOM 0 H ASP A 27 1.016 -3.232 -1.629 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.236 -5.840 -2.077 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.644 -4.945 -4.330 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.246 -5.074 -3.631 1.00 0.00 H new ATOM 380 N SER A 28 1.635 -6.761 -0.549 1.00 0.00 N ATOM 381 CA SER A 28 2.505 -7.096 0.588 1.00 0.00 C ATOM 382 C SER A 28 2.399 -5.972 1.612 1.00 0.00 C ATOM 383 O SER A 28 3.370 -5.265 1.883 1.00 0.00 O ATOM 384 CB SER A 28 3.960 -7.373 0.155 1.00 0.00 C ATOM 385 OG SER A 28 4.438 -6.425 -0.789 1.00 0.00 O ATOM 0 H SER A 28 1.015 -7.515 -0.846 1.00 0.00 H new ATOM 0 HA SER A 28 2.171 -8.029 1.042 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.605 -7.363 1.034 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.023 -8.373 -0.275 1.00 0.00 H new ATOM 0 HG SER A 28 4.026 -5.553 -0.614 1.00 0.00 H new ATOM 391 N LEU A 29 1.214 -5.876 2.217 1.00 0.00 N ATOM 392 CA LEU A 29 0.561 -4.605 2.517 1.00 0.00 C ATOM 393 C LEU A 29 1.492 -3.535 3.074 1.00 0.00 C ATOM 394 O LEU A 29 1.675 -3.357 4.278 1.00 0.00 O ATOM 395 CB LEU A 29 -0.602 -4.856 3.483 1.00 0.00 C ATOM 396 CG LEU A 29 -1.694 -5.793 2.950 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.795 -5.992 3.978 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.270 -5.260 1.650 1.00 0.00 C ATOM 0 H LEU A 29 0.676 -6.690 2.515 1.00 0.00 H new ATOM 0 HA LEU A 29 0.202 -4.206 1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.204 -5.275 4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.057 -3.899 3.737 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.236 -6.763 2.754 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.555 -6.660 3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.373 -6.429 4.883 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.248 -5.030 4.217 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.042 -5.939 1.289 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.704 -4.275 1.821 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.478 -5.183 0.905 1.00 0.00 H new ATOM 410 N PHE A 30 2.044 -2.833 2.099 1.00 0.00 N ATOM 411 CA PHE A 30 2.689 -1.544 2.207 1.00 0.00 C ATOM 412 C PHE A 30 2.454 -0.919 0.848 1.00 0.00 C ATOM 413 O PHE A 30 2.117 -1.654 -0.089 1.00 0.00 O ATOM 414 CB PHE A 30 4.197 -1.663 2.476 1.00 0.00 C ATOM 415 CG PHE A 30 4.559 -1.979 3.897 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.693 -0.965 4.830 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.777 -3.285 4.295 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.036 -1.251 6.134 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.122 -3.577 5.599 1.00 0.00 C ATOM 420 CZ PHE A 30 5.251 -2.556 6.521 1.00 0.00 C ATOM 0 H PHE A 30 2.051 -3.180 1.140 1.00 0.00 H new ATOM 0 HA PHE A 30 2.292 -0.963 3.039 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.607 -2.439 1.830 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.677 -0.726 2.193 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.527 0.060 4.533 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.676 -4.086 3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.136 -0.452 6.853 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.291 -4.601 5.898 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.520 -2.780 7.543 1.00 0.00 H new ATOM 430 N CYS A 31 2.581 0.385 0.699 1.00 0.00 N ATOM 431 CA CYS A 31 2.403 0.956 -0.625 1.00 0.00 C ATOM 432 C CYS A 31 3.459 0.397 -1.576 1.00 0.00 C ATOM 433 O CYS A 31 4.663 0.553 -1.355 1.00 0.00 O ATOM 434 CB CYS A 31 2.449 2.478 -0.619 1.00 0.00 C ATOM 435 SG CYS A 31 2.065 3.186 -2.252 1.00 0.00 S ATOM 0 H CYS A 31 2.798 1.048 1.443 1.00 0.00 H new ATOM 0 HA CYS A 31 1.408 0.673 -0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.739 2.858 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.439 2.808 -0.306 1.00 0.00 H new ATOM 440 N LEU A 32 2.981 -0.264 -2.625 1.00 0.00 N ATOM 441 CA LEU A 32 3.830 -1.005 -3.549 1.00 0.00 C ATOM 442 C LEU A 32 4.722 -0.060 -4.348 1.00 0.00 C ATOM 443 O LEU A 32 5.877 -0.375 -4.633 1.00 0.00 O ATOM 444 CB LEU A 32 2.933 -1.850 -4.471 1.00 0.00 C ATOM 445 CG LEU A 32 3.629 -2.857 -5.401 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.110 -2.179 -6.670 1.00 0.00 C ATOM 447 CD2 LEU A 32 4.788 -3.542 -4.687 1.00 0.00 C ATOM 0 H LEU A 32 1.989 -0.301 -2.859 1.00 0.00 H new ATOM 0 HA LEU A 32 4.493 -1.666 -2.991 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.229 -2.399 -3.846 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.347 -1.169 -5.089 1.00 0.00 H new ATOM 0 HG LEU A 32 2.900 -3.618 -5.678 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.599 -2.912 -7.311 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.259 -1.746 -7.196 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.818 -1.390 -6.415 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.265 -4.250 -5.364 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.515 -2.793 -4.373 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.413 -4.073 -3.812 1.00 0.00 H new ATOM 459 N TYR A 33 4.184 1.094 -4.703 1.00 0.00 N ATOM 460 CA TYR A 33 4.951 2.095 -5.426 1.00 0.00 C ATOM 461 C TYR A 33 5.365 3.221 -4.495 1.00 0.00 C ATOM 462 O TYR A 33 4.652 4.240 -4.444 1.00 0.00 O ATOM 463 CB TYR A 33 4.154 2.656 -6.601 1.00 0.00 C ATOM 464 CG TYR A 33 4.056 1.704 -7.764 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.121 1.537 -8.637 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.902 0.978 -7.992 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.032 0.672 -9.707 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.803 0.110 -9.056 1.00 0.00 C ATOM 469 CZ TYR A 33 3.871 -0.041 -9.912 1.00 0.00 C ATOM 470 OH TYR A 33 3.772 -0.899 -10.979 1.00 0.00 O ATOM 471 OXT TYR A 33 6.404 3.079 -3.820 1.00 0.00 O ATOM 0 H TYR A 33 3.220 1.361 -4.503 1.00 0.00 H new ATOM 0 HA TYR A 33 5.845 1.611 -5.818 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.149 2.909 -6.262 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.619 3.583 -6.937 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.033 2.093 -8.476 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.062 1.094 -7.323 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.868 0.554 -10.381 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.893 -0.449 -9.218 1.00 0.00 H new ATOM 0 HH TYR A 33 2.888 -1.323 -10.977 1.00 0.00 H new