USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 211 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 3 ASN : amide:sc= -0.405 K(o=-0.4,f=-1.5) USER MOD Single : A 8 SER OG : rot 180:sc= -0.955 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.11) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN :FLIP amide:sc= -0.0405 F(o=-0.87,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 13.140 -4.311 1.312 1.00 0.00 N ATOM 14 CA CYS A 2 12.652 -2.958 0.921 1.00 0.00 C ATOM 15 C CYS A 2 12.009 -2.263 2.127 1.00 0.00 C ATOM 16 O CYS A 2 11.354 -1.248 1.994 1.00 0.00 O ATOM 17 CB CYS A 2 11.613 -3.211 -0.175 1.00 0.00 C ATOM 18 SG CYS A 2 10.105 -3.900 0.556 1.00 0.00 S ATOM 0 HA CYS A 2 13.457 -2.311 0.573 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.384 -2.280 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.015 -3.899 -0.918 1.00 0.00 H new ATOM 23 N ASN A 3 12.188 -2.805 3.301 1.00 0.00 N ATOM 24 CA ASN A 3 11.585 -2.179 4.513 1.00 0.00 C ATOM 25 C ASN A 3 10.056 -2.263 4.437 1.00 0.00 C ATOM 26 O ASN A 3 9.395 -1.340 4.003 1.00 0.00 O ATOM 27 CB ASN A 3 12.048 -0.723 4.488 1.00 0.00 C ATOM 28 CG ASN A 3 12.945 -0.453 5.699 1.00 0.00 C ATOM 29 OD1 ASN A 3 12.646 -0.876 6.797 1.00 0.00 O ATOM 30 ND2 ASN A 3 14.041 0.239 5.543 1.00 0.00 N ATOM 0 H ASN A 3 12.726 -3.654 3.474 1.00 0.00 H new ATOM 0 HA ASN A 3 11.888 -2.680 5.432 1.00 0.00 H new ATOM 0 HB2 ASN A 3 12.592 -0.519 3.566 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.186 -0.056 4.504 1.00 0.00 H new ATOM 0 HD21 ASN A 3 14.646 0.424 6.343 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.293 0.595 4.621 1.00 0.00 H new ATOM 37 N ASP A 4 9.492 -3.364 4.855 1.00 0.00 N ATOM 38 CA ASP A 4 8.010 -3.512 4.804 1.00 0.00 C ATOM 39 C ASP A 4 7.332 -2.331 5.504 1.00 0.00 C ATOM 40 O ASP A 4 6.329 -1.820 5.048 1.00 0.00 O ATOM 41 CB ASP A 4 7.715 -4.814 5.549 1.00 0.00 C ATOM 42 CG ASP A 4 7.332 -5.903 4.544 1.00 0.00 C ATOM 43 OD1 ASP A 4 6.469 -5.644 3.721 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.907 -6.977 4.616 1.00 0.00 O ATOM 0 H ASP A 4 9.995 -4.168 5.230 1.00 0.00 H new ATOM 0 HA ASP A 4 7.635 -3.532 3.781 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.589 -5.124 6.121 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.905 -4.662 6.262 1.00 0.00 H new ATOM 49 N ARG A 5 7.869 -1.895 6.611 1.00 0.00 N ATOM 50 CA ARG A 5 7.250 -0.748 7.337 1.00 0.00 C ATOM 51 C ARG A 5 7.275 0.505 6.459 1.00 0.00 C ATOM 52 O ARG A 5 6.359 1.302 6.471 1.00 0.00 O ATOM 53 CB ARG A 5 8.111 -0.551 8.584 1.00 0.00 C ATOM 54 CG ARG A 5 9.559 -0.281 8.171 1.00 0.00 C ATOM 55 CD ARG A 5 10.502 -0.744 9.286 1.00 0.00 C ATOM 56 NE ARG A 5 10.513 0.376 10.268 1.00 0.00 N ATOM 57 CZ ARG A 5 11.247 0.295 11.347 1.00 0.00 C ATOM 58 NH1 ARG A 5 11.971 -0.769 11.570 1.00 0.00 N ATOM 59 NH2 ARG A 5 11.255 1.279 12.204 1.00 0.00 N ATOM 0 H ARG A 5 8.708 -2.282 7.044 1.00 0.00 H new ATOM 0 HA ARG A 5 6.207 -0.936 7.593 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.729 0.282 9.174 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.062 -1.438 9.216 1.00 0.00 H new ATOM 0 HG2 ARG A 5 9.788 -0.807 7.244 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.701 0.782 7.978 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.149 -1.668 9.744 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.502 -0.942 8.901 1.00 0.00 H new ATOM 0 HE ARG A 5 9.947 1.207 10.098 1.00 0.00 H new ATOM 0 HH11 ARG A 5 11.965 -1.539 10.902 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.543 -0.829 12.413 1.00 0.00 H new ATOM 0 HH21 ARG A 5 10.689 2.110 12.032 1.00 0.00 H new ATOM 0 HH22 ARG A 5 11.827 1.217 13.046 1.00 0.00 H new ATOM 73 N ASP A 6 8.316 0.682 5.692 1.00 0.00 N ATOM 74 CA ASP A 6 8.395 1.881 4.809 1.00 0.00 C ATOM 75 C ASP A 6 7.582 1.644 3.534 1.00 0.00 C ATOM 76 O ASP A 6 7.313 2.556 2.778 1.00 0.00 O ATOM 77 CB ASP A 6 9.881 2.037 4.481 1.00 0.00 C ATOM 78 CG ASP A 6 10.167 3.487 4.085 1.00 0.00 C ATOM 79 OD1 ASP A 6 9.361 4.341 4.420 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.185 3.718 3.455 1.00 0.00 O ATOM 0 H ASP A 6 9.114 0.049 5.638 1.00 0.00 H new ATOM 0 HA ASP A 6 7.991 2.775 5.284 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.486 1.758 5.344 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.157 1.366 3.668 1.00 0.00 H new ATOM 85 N CYS A 7 7.189 0.422 3.291 1.00 0.00 N ATOM 86 CA CYS A 7 6.392 0.123 2.067 1.00 0.00 C ATOM 87 C CYS A 7 4.915 0.443 2.310 1.00 0.00 C ATOM 88 O CYS A 7 4.233 0.966 1.451 1.00 0.00 O ATOM 89 CB CYS A 7 6.586 -1.374 1.826 1.00 0.00 C ATOM 90 SG CYS A 7 6.608 -1.700 0.044 1.00 0.00 S ATOM 0 H CYS A 7 7.386 -0.382 3.888 1.00 0.00 H new ATOM 0 HA CYS A 7 6.708 0.717 1.210 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.519 -1.708 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.782 -1.937 2.300 1.00 0.00 H new ATOM 95 N SER A 8 4.418 0.135 3.476 1.00 0.00 N ATOM 96 CA SER A 8 2.986 0.423 3.775 1.00 0.00 C ATOM 97 C SER A 8 2.831 1.871 4.251 1.00 0.00 C ATOM 98 O SER A 8 1.849 2.527 3.963 1.00 0.00 O ATOM 99 CB SER A 8 2.609 -0.552 4.889 1.00 0.00 C ATOM 100 OG SER A 8 1.521 -0.018 5.632 1.00 0.00 O ATOM 0 H SER A 8 4.941 -0.303 4.234 1.00 0.00 H new ATOM 0 HA SER A 8 2.347 0.304 2.900 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.336 -1.518 4.465 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.463 -0.722 5.544 1.00 0.00 H new ATOM 0 HG SER A 8 1.275 -0.642 6.347 1.00 0.00 H new ATOM 106 N LEU A 9 3.795 2.373 4.973 1.00 0.00 N ATOM 107 CA LEU A 9 3.703 3.779 5.462 1.00 0.00 C ATOM 108 C LEU A 9 3.726 4.747 4.278 1.00 0.00 C ATOM 109 O LEU A 9 2.926 5.658 4.191 1.00 0.00 O ATOM 110 CB LEU A 9 4.939 3.975 6.340 1.00 0.00 C ATOM 111 CG LEU A 9 4.627 3.527 7.769 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.916 3.071 8.455 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.024 4.699 8.549 1.00 0.00 C ATOM 0 H LEU A 9 4.641 1.872 5.245 1.00 0.00 H new ATOM 0 HA LEU A 9 2.781 3.968 6.012 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.775 3.400 5.942 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.240 5.023 6.334 1.00 0.00 H new ATOM 0 HG LEU A 9 3.917 2.700 7.743 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.693 2.752 9.473 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.348 2.238 7.900 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.626 3.897 8.481 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.801 4.382 9.568 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.736 5.524 8.574 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.106 5.026 8.062 1.00 0.00 H new ATOM 125 N ASP A 10 4.634 4.556 3.361 1.00 0.00 N ATOM 126 CA ASP A 10 4.704 5.463 2.180 1.00 0.00 C ATOM 127 C ASP A 10 3.430 5.334 1.343 1.00 0.00 C ATOM 128 O ASP A 10 2.902 6.307 0.841 1.00 0.00 O ATOM 129 CB ASP A 10 5.920 4.985 1.383 1.00 0.00 C ATOM 130 CG ASP A 10 6.022 5.780 0.080 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.140 6.992 0.157 1.00 0.00 O ATOM 132 OD2 ASP A 10 5.979 5.165 -0.972 1.00 0.00 O ATOM 0 H ASP A 10 5.331 3.811 3.378 1.00 0.00 H new ATOM 0 HA ASP A 10 4.793 6.511 2.467 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.828 5.114 1.972 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.830 3.921 1.166 1.00 0.00 H new ATOM 137 N CYS A 11 2.930 4.137 1.191 1.00 0.00 N ATOM 138 CA CYS A 11 1.687 3.944 0.390 1.00 0.00 C ATOM 139 C CYS A 11 0.493 4.586 1.103 1.00 0.00 C ATOM 140 O CYS A 11 -0.348 5.211 0.488 1.00 0.00 O ATOM 141 CB CYS A 11 1.506 2.428 0.300 1.00 0.00 C ATOM 142 SG CYS A 11 2.777 1.733 -0.784 1.00 0.00 S ATOM 0 H CYS A 11 3.328 3.285 1.587 1.00 0.00 H new ATOM 0 HA CYS A 11 1.754 4.406 -0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.576 1.983 1.293 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.514 2.192 -0.086 1.00 0.00 H new ATOM 147 N ILE A 12 0.414 4.435 2.397 1.00 0.00 N ATOM 148 CA ILE A 12 -0.724 5.036 3.150 1.00 0.00 C ATOM 149 C ILE A 12 -0.640 6.564 3.107 1.00 0.00 C ATOM 150 O ILE A 12 -1.624 7.245 2.896 1.00 0.00 O ATOM 151 CB ILE A 12 -0.562 4.530 4.583 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.785 3.017 4.617 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.587 5.216 5.487 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.104 2.428 5.853 1.00 0.00 C ATOM 0 H ILE A 12 1.088 3.922 2.965 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.690 4.760 2.727 1.00 0.00 H new ATOM 0 HB ILE A 12 0.443 4.758 4.937 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.852 2.797 4.637 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.382 2.559 3.714 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.471 4.854 6.509 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.429 6.294 5.463 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.593 4.989 5.134 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.263 1.350 5.877 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.965 2.636 5.813 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -0.528 2.877 6.751 1.00 0.00 H new ATOM 166 N MET A 13 0.529 7.110 3.305 1.00 0.00 N ATOM 167 CA MET A 13 0.674 8.594 3.276 1.00 0.00 C ATOM 168 C MET A 13 0.470 9.115 1.850 1.00 0.00 C ATOM 169 O MET A 13 0.181 10.277 1.641 1.00 0.00 O ATOM 170 CB MET A 13 2.104 8.863 3.746 1.00 0.00 C ATOM 171 CG MET A 13 2.079 9.395 5.179 1.00 0.00 C ATOM 172 SD MET A 13 2.761 8.149 6.299 1.00 0.00 S ATOM 173 CE MET A 13 3.272 9.281 7.615 1.00 0.00 C ATOM 0 H MET A 13 1.390 6.593 3.486 1.00 0.00 H new ATOM 0 HA MET A 13 -0.061 9.094 3.906 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.692 7.947 3.697 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.585 9.586 3.087 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.659 10.316 5.246 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.057 9.640 5.469 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.728 8.714 8.426 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.995 9.995 7.220 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.401 9.817 7.992 1.00 0.00 H new ATOM 183 N LYS A 14 0.616 8.267 0.870 1.00 0.00 N ATOM 184 CA LYS A 14 0.431 8.716 -0.538 1.00 0.00 C ATOM 185 C LYS A 14 -1.056 8.934 -0.834 1.00 0.00 C ATOM 186 O LYS A 14 -1.418 9.648 -1.748 1.00 0.00 O ATOM 187 CB LYS A 14 0.987 7.577 -1.394 1.00 0.00 C ATOM 188 CG LYS A 14 2.482 7.800 -1.629 1.00 0.00 C ATOM 189 CD LYS A 14 2.727 8.112 -3.107 1.00 0.00 C ATOM 190 CE LYS A 14 2.875 9.624 -3.292 1.00 0.00 C ATOM 191 NZ LYS A 14 4.314 9.832 -3.615 1.00 0.00 N ATOM 0 H LYS A 14 0.856 7.282 0.984 1.00 0.00 H new ATOM 0 HA LYS A 14 0.936 9.661 -0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.825 6.621 -0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.460 7.534 -2.347 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.839 8.622 -1.009 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.043 6.913 -1.336 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.627 7.603 -3.453 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.899 7.740 -3.710 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.233 9.988 -4.094 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.591 10.162 -2.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.495 10.846 -3.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.900 9.482 -2.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.553 9.313 -4.484 1.00 0.00 H new ATOM 205 N GLY A 15 -1.920 8.328 -0.068 1.00 0.00 N ATOM 206 CA GLY A 15 -3.381 8.506 -0.306 1.00 0.00 C ATOM 207 C GLY A 15 -4.044 7.140 -0.497 1.00 0.00 C ATOM 208 O GLY A 15 -5.240 7.041 -0.688 1.00 0.00 O ATOM 0 H GLY A 15 -1.678 7.717 0.712 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.836 9.027 0.537 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.542 9.126 -1.188 1.00 0.00 H new ATOM 212 N TYR A 16 -3.278 6.083 -0.448 1.00 0.00 N ATOM 213 CA TYR A 16 -3.867 4.727 -0.627 1.00 0.00 C ATOM 214 C TYR A 16 -4.315 4.162 0.723 1.00 0.00 C ATOM 215 O TYR A 16 -4.535 4.890 1.670 1.00 0.00 O ATOM 216 CB TYR A 16 -2.734 3.886 -1.215 1.00 0.00 C ATOM 217 CG TYR A 16 -2.448 4.344 -2.625 1.00 0.00 C ATOM 218 CD1 TYR A 16 -1.830 5.580 -2.845 1.00 0.00 C ATOM 219 CD2 TYR A 16 -2.802 3.535 -3.710 1.00 0.00 C ATOM 220 CE1 TYR A 16 -1.564 6.008 -4.152 1.00 0.00 C ATOM 221 CE2 TYR A 16 -2.538 3.962 -5.017 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.919 5.198 -5.238 1.00 0.00 C ATOM 223 OH TYR A 16 -1.657 5.619 -6.525 1.00 0.00 O ATOM 0 H TYR A 16 -2.270 6.101 -0.292 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.747 4.736 -1.271 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.839 3.982 -0.601 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.010 2.832 -1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.558 6.204 -2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.279 2.581 -3.539 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.086 6.961 -4.322 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.812 3.338 -5.855 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.965 4.940 -7.161 1.00 0.00 H new ATOM 233 N ASN A 17 -4.450 2.867 0.821 1.00 0.00 N ATOM 234 CA ASN A 17 -4.883 2.257 2.110 1.00 0.00 C ATOM 235 C ASN A 17 -3.814 1.288 2.623 1.00 0.00 C ATOM 236 O ASN A 17 -3.524 1.236 3.802 1.00 0.00 O ATOM 237 CB ASN A 17 -6.176 1.511 1.781 1.00 0.00 C ATOM 238 CG ASN A 17 -7.126 1.584 2.976 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.491 2.657 3.414 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.546 0.478 3.528 1.00 0.00 N ATOM 0 H ASN A 17 -4.279 2.205 0.064 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.033 3.003 2.891 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.647 1.949 0.901 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.957 0.471 1.540 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.180 0.515 4.326 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.240 -0.423 3.161 1.00 0.00 H new ATOM 247 N PHE A 18 -3.223 0.518 1.747 1.00 0.00 N ATOM 248 CA PHE A 18 -2.172 -0.443 2.190 1.00 0.00 C ATOM 249 C PHE A 18 -1.252 -0.804 1.021 1.00 0.00 C ATOM 250 O PHE A 18 -1.615 -0.674 -0.132 1.00 0.00 O ATOM 251 CB PHE A 18 -2.936 -1.677 2.673 1.00 0.00 C ATOM 252 CG PHE A 18 -3.985 -2.056 1.654 1.00 0.00 C ATOM 253 CD1 PHE A 18 -3.612 -2.709 0.473 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.331 -1.756 1.893 1.00 0.00 C ATOM 255 CE1 PHE A 18 -4.586 -3.061 -0.469 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.304 -2.108 0.951 1.00 0.00 C ATOM 257 CZ PHE A 18 -5.933 -2.760 -0.231 1.00 0.00 C ATOM 0 H PHE A 18 -3.423 0.513 0.747 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.539 -0.025 2.972 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.246 -2.507 2.826 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.406 -1.472 3.635 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.573 -2.941 0.289 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.619 -1.253 2.804 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.298 -3.565 -1.380 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.343 -1.876 1.136 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.684 -3.030 -0.958 1.00 0.00 H new ATOM 267 N GLY A 19 -0.064 -1.258 1.310 1.00 0.00 N ATOM 268 CA GLY A 19 0.883 -1.629 0.219 1.00 0.00 C ATOM 269 C GLY A 19 1.610 -2.922 0.594 1.00 0.00 C ATOM 270 O GLY A 19 1.210 -3.631 1.495 1.00 0.00 O ATOM 0 H GLY A 19 0.293 -1.389 2.256 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.342 -1.762 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.604 -0.827 0.060 1.00 0.00 H new ATOM 274 N LYS A 20 2.676 -3.234 -0.091 1.00 0.00 N ATOM 275 CA LYS A 20 3.427 -4.483 0.230 1.00 0.00 C ATOM 276 C LYS A 20 4.677 -4.590 -0.650 1.00 0.00 C ATOM 277 O LYS A 20 4.796 -3.922 -1.657 1.00 0.00 O ATOM 278 CB LYS A 20 2.452 -5.621 -0.078 1.00 0.00 C ATOM 279 CG LYS A 20 2.312 -5.779 -1.594 1.00 0.00 C ATOM 280 CD LYS A 20 0.908 -6.288 -1.926 1.00 0.00 C ATOM 281 CE LYS A 20 0.967 -7.786 -2.234 1.00 0.00 C ATOM 282 NZ LYS A 20 0.370 -7.924 -3.592 1.00 0.00 N ATOM 0 H LYS A 20 3.059 -2.680 -0.857 1.00 0.00 H new ATOM 0 HA LYS A 20 3.767 -4.507 1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.811 -6.551 0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.480 -5.411 0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.490 -4.824 -2.088 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.061 -6.476 -1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.236 -6.105 -1.088 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.506 -5.746 -2.782 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.993 -8.153 -2.215 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.409 -8.363 -1.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.375 -8.925 -3.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.609 -7.573 -3.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.927 -7.370 -4.274 1.00 0.00 H new ATOM 296 N CYS A 21 5.608 -5.424 -0.275 1.00 0.00 N ATOM 297 CA CYS A 21 6.849 -5.571 -1.090 1.00 0.00 C ATOM 298 C CYS A 21 6.685 -6.699 -2.112 1.00 0.00 C ATOM 299 O CYS A 21 5.894 -7.604 -1.932 1.00 0.00 O ATOM 300 CB CYS A 21 7.946 -5.918 -0.084 1.00 0.00 C ATOM 301 SG CYS A 21 9.547 -5.362 -0.721 1.00 0.00 S ATOM 0 H CYS A 21 5.564 -6.009 0.559 1.00 0.00 H new ATOM 0 HA CYS A 21 7.080 -4.666 -1.652 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.739 -5.442 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.966 -6.994 0.092 1.00 0.00 H new ATOM 306 N VAL A 22 7.429 -6.651 -3.184 1.00 0.00 N ATOM 307 CA VAL A 22 7.323 -7.720 -4.217 1.00 0.00 C ATOM 308 C VAL A 22 8.607 -7.775 -5.048 1.00 0.00 C ATOM 309 O VAL A 22 8.841 -6.946 -5.904 1.00 0.00 O ATOM 310 CB VAL A 22 6.137 -7.310 -5.091 1.00 0.00 C ATOM 311 CG1 VAL A 22 6.039 -8.249 -6.293 1.00 0.00 C ATOM 312 CG2 VAL A 22 4.847 -7.398 -4.270 1.00 0.00 C ATOM 0 H VAL A 22 8.106 -5.916 -3.389 1.00 0.00 H new ATOM 0 HA VAL A 22 7.183 -8.708 -3.779 1.00 0.00 H new ATOM 0 HB VAL A 22 6.279 -6.287 -5.440 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.193 -7.956 -6.915 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.957 -8.189 -6.877 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.896 -9.272 -5.945 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.000 -7.106 -4.891 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.706 -8.421 -3.922 1.00 0.00 H new ATOM 0 HG23 VAL A 22 4.915 -6.729 -3.412 1.00 0.00 H new ATOM 322 N ARG A 23 9.445 -8.745 -4.798 1.00 0.00 N ATOM 323 CA ARG A 23 10.716 -8.851 -5.572 1.00 0.00 C ATOM 324 C ARG A 23 11.535 -7.567 -5.418 1.00 0.00 C ATOM 325 O ARG A 23 11.738 -6.832 -6.364 1.00 0.00 O ATOM 326 CB ARG A 23 10.281 -9.038 -7.027 1.00 0.00 C ATOM 327 CG ARG A 23 10.158 -10.532 -7.333 1.00 0.00 C ATOM 328 CD ARG A 23 8.679 -10.913 -7.423 1.00 0.00 C ATOM 329 NE ARG A 23 8.442 -11.196 -8.865 1.00 0.00 N ATOM 330 CZ ARG A 23 8.914 -12.288 -9.407 1.00 0.00 C ATOM 331 NH1 ARG A 23 9.598 -13.135 -8.685 1.00 0.00 N ATOM 332 NH2 ARG A 23 8.703 -12.532 -10.672 1.00 0.00 N ATOM 0 H ARG A 23 9.305 -9.468 -4.092 1.00 0.00 H new ATOM 0 HA ARG A 23 11.343 -9.673 -5.226 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.327 -8.541 -7.200 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.007 -8.577 -7.697 1.00 0.00 H new ATOM 0 HG2 ARG A 23 10.662 -10.765 -8.271 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.648 -11.116 -6.554 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.458 -11.785 -6.808 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.041 -10.103 -7.069 1.00 0.00 H new ATOM 0 HE ARG A 23 7.910 -10.536 -9.432 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.764 -12.945 -7.697 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.966 -13.987 -9.109 1.00 0.00 H new ATOM 0 HH21 ARG A 23 8.170 -11.871 -11.237 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.071 -13.384 -11.095 1.00 0.00 H new ATOM 346 N GLY A 24 12.007 -7.292 -4.233 1.00 0.00 N ATOM 347 CA GLY A 24 12.812 -6.055 -4.020 1.00 0.00 C ATOM 348 C GLY A 24 12.062 -4.853 -4.594 1.00 0.00 C ATOM 349 O GLY A 24 12.632 -4.014 -5.264 1.00 0.00 O ATOM 0 H GLY A 24 11.870 -7.870 -3.403 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.997 -5.907 -2.956 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.785 -6.154 -4.502 1.00 0.00 H new ATOM 353 N SER A 25 10.786 -4.761 -4.338 1.00 0.00 N ATOM 354 CA SER A 25 10.000 -3.611 -4.870 1.00 0.00 C ATOM 355 C SER A 25 8.963 -3.157 -3.839 1.00 0.00 C ATOM 356 O SER A 25 8.667 -3.855 -2.890 1.00 0.00 O ATOM 357 CB SER A 25 9.310 -4.151 -6.123 1.00 0.00 C ATOM 358 OG SER A 25 9.379 -3.175 -7.154 1.00 0.00 O ATOM 0 H SER A 25 10.254 -5.432 -3.784 1.00 0.00 H new ATOM 0 HA SER A 25 10.627 -2.747 -5.090 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.790 -5.074 -6.447 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.270 -4.393 -5.904 1.00 0.00 H new ATOM 0 HG SER A 25 8.939 -3.518 -7.960 1.00 0.00 H new ATOM 364 N CYS A 26 8.408 -1.990 -4.020 1.00 0.00 N ATOM 365 CA CYS A 26 7.389 -1.489 -3.053 1.00 0.00 C ATOM 366 C CYS A 26 6.195 -0.896 -3.807 1.00 0.00 C ATOM 367 O CYS A 26 6.301 0.132 -4.445 1.00 0.00 O ATOM 368 CB CYS A 26 8.105 -0.406 -2.245 1.00 0.00 C ATOM 369 SG CYS A 26 8.405 -1.005 -0.564 1.00 0.00 S ATOM 0 H CYS A 26 8.616 -1.361 -4.796 1.00 0.00 H new ATOM 0 HA CYS A 26 7.001 -2.282 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.049 -0.145 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.501 0.501 -2.217 1.00 0.00 H new ATOM 374 N GLN A 27 5.062 -1.541 -3.741 1.00 0.00 N ATOM 375 CA GLN A 27 3.864 -1.016 -4.458 1.00 0.00 C ATOM 376 C GLN A 27 2.755 -0.675 -3.459 1.00 0.00 C ATOM 377 O GLN A 27 2.816 -1.034 -2.300 1.00 0.00 O ATOM 378 CB GLN A 27 3.423 -2.156 -5.377 1.00 0.00 C ATOM 379 CG GLN A 27 4.333 -2.203 -6.604 1.00 0.00 C ATOM 380 CD GLN A 27 3.652 -1.486 -7.772 1.00 0.00 C ATOM 381 OE1 GLN A 27 2.781 -0.546 -7.523 1.00 0.00 O flip ATOM 382 NE2 GLN A 27 3.913 -1.785 -8.919 1.00 0.00 N flip ATOM 0 H GLN A 27 4.914 -2.407 -3.223 1.00 0.00 H new ATOM 0 HA GLN A 27 4.083 -0.104 -5.013 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.466 -3.105 -4.843 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.388 -2.010 -5.684 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.289 -1.729 -6.380 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.546 -3.238 -6.873 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.594 -2.520 -9.112 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.452 -1.302 -9.690 1.00 0.00 H new ATOM 391 N CYS A 28 1.739 0.014 -3.903 1.00 0.00 N ATOM 392 CA CYS A 28 0.624 0.376 -2.983 1.00 0.00 C ATOM 393 C CYS A 28 -0.708 -0.122 -3.551 1.00 0.00 C ATOM 394 O CYS A 28 -0.933 -0.096 -4.744 1.00 0.00 O ATOM 395 CB CYS A 28 0.642 1.904 -2.921 1.00 0.00 C ATOM 396 SG CYS A 28 2.331 2.476 -2.610 1.00 0.00 S ATOM 0 H CYS A 28 1.633 0.342 -4.863 1.00 0.00 H new ATOM 0 HA CYS A 28 0.738 -0.073 -1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.272 2.321 -3.858 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.023 2.254 -2.132 1.00 0.00 H new ATOM 401 N ARG A 29 -1.592 -0.579 -2.706 1.00 0.00 N ATOM 402 CA ARG A 29 -2.907 -1.079 -3.202 1.00 0.00 C ATOM 403 C ARG A 29 -4.050 -0.436 -2.413 1.00 0.00 C ATOM 404 O ARG A 29 -3.996 -0.320 -1.205 1.00 0.00 O ATOM 405 CB ARG A 29 -2.873 -2.589 -2.963 1.00 0.00 C ATOM 406 CG ARG A 29 -1.810 -3.225 -3.864 1.00 0.00 C ATOM 407 CD ARG A 29 -2.493 -3.947 -5.028 1.00 0.00 C ATOM 408 NE ARG A 29 -3.388 -2.926 -5.639 1.00 0.00 N ATOM 409 CZ ARG A 29 -2.883 -1.950 -6.345 1.00 0.00 C ATOM 410 NH1 ARG A 29 -1.592 -1.867 -6.523 1.00 0.00 N ATOM 411 NH2 ARG A 29 -3.672 -1.056 -6.875 1.00 0.00 N ATOM 0 H ARG A 29 -1.461 -0.628 -1.696 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.071 -0.836 -4.252 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.650 -2.797 -1.917 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.850 -3.023 -3.173 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -1.134 -2.459 -4.244 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.205 -3.928 -3.291 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.762 -4.314 -5.749 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.059 -4.811 -4.680 1.00 0.00 H new ATOM 0 HE ARG A 29 -4.397 -2.989 -5.506 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.974 -2.566 -6.110 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.201 -1.103 -7.075 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.681 -1.120 -6.738 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.280 -0.293 -7.427 1.00 0.00 H new ATOM 425 N ARG A 30 -5.085 -0.015 -3.088 1.00 0.00 N ATOM 426 CA ARG A 30 -6.231 0.622 -2.376 1.00 0.00 C ATOM 427 C ARG A 30 -7.354 -0.396 -2.164 1.00 0.00 C ATOM 428 O ARG A 30 -7.199 -1.572 -2.433 1.00 0.00 O ATOM 429 CB ARG A 30 -6.696 1.748 -3.300 1.00 0.00 C ATOM 430 CG ARG A 30 -6.208 3.090 -2.755 1.00 0.00 C ATOM 431 CD ARG A 30 -6.660 4.216 -3.689 1.00 0.00 C ATOM 432 NE ARG A 30 -8.093 4.441 -3.357 1.00 0.00 N ATOM 433 CZ ARG A 30 -8.422 5.084 -2.268 1.00 0.00 C ATOM 434 NH1 ARG A 30 -7.495 5.535 -1.466 1.00 0.00 N ATOM 435 NH2 ARG A 30 -9.680 5.279 -1.983 1.00 0.00 N ATOM 0 H ARG A 30 -5.187 -0.084 -4.101 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.949 0.994 -1.391 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.309 1.590 -4.307 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.784 1.747 -3.373 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -6.604 3.253 -1.753 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.121 3.087 -2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.072 5.120 -3.531 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.537 3.935 -4.735 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.820 4.092 -3.981 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.511 5.386 -1.689 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.755 6.037 -0.617 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.405 4.930 -2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.939 5.781 -1.133 1.00 0.00 H new