USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 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= -0.156 K(o=-0.16,f=-1.7!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 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= -1.15 K(o=-1.1,f=-3.4!) 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 : amide:sc= -0.192 K(o=-0.19,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 13.666 -4.193 0.867 1.00 0.00 N ATOM 14 CA CYS A 2 12.720 -3.109 0.476 1.00 0.00 C ATOM 15 C CYS A 2 12.036 -2.528 1.716 1.00 0.00 C ATOM 16 O CYS A 2 11.343 -1.533 1.645 1.00 0.00 O ATOM 17 CB CYS A 2 11.694 -3.789 -0.432 1.00 0.00 C ATOM 18 SG CYS A 2 10.833 -5.081 0.497 1.00 0.00 S ATOM 0 HA CYS A 2 13.224 -2.282 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 2 10.979 -3.056 -0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.190 -4.220 -1.301 1.00 0.00 H new ATOM 23 N ASN A 3 12.224 -3.143 2.851 1.00 0.00 N ATOM 24 CA ASN A 3 11.582 -2.625 4.093 1.00 0.00 C ATOM 25 C ASN A 3 10.063 -2.570 3.918 1.00 0.00 C ATOM 26 O ASN A 3 9.528 -1.641 3.345 1.00 0.00 O ATOM 27 CB ASN A 3 12.154 -1.220 4.278 1.00 0.00 C ATOM 28 CG ASN A 3 13.683 -1.282 4.244 1.00 0.00 C ATOM 29 OD1 ASN A 3 14.265 -2.327 4.460 1.00 0.00 O ATOM 30 ND2 ASN A 3 14.363 -0.199 3.983 1.00 0.00 N ATOM 0 H ASN A 3 12.793 -3.981 2.973 1.00 0.00 H new ATOM 0 HA ASN A 3 11.778 -3.260 4.957 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.789 -0.561 3.491 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.818 -0.801 5.226 1.00 0.00 H new ATOM 0 HD21 ASN A 3 15.382 -0.230 3.960 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.875 0.678 3.802 1.00 0.00 H new ATOM 37 N ASP A 4 9.363 -3.558 4.404 1.00 0.00 N ATOM 38 CA ASP A 4 7.879 -3.563 4.264 1.00 0.00 C ATOM 39 C ASP A 4 7.259 -2.470 5.139 1.00 0.00 C ATOM 40 O ASP A 4 6.304 -1.823 4.756 1.00 0.00 O ATOM 41 CB ASP A 4 7.443 -4.947 4.744 1.00 0.00 C ATOM 42 CG ASP A 4 6.918 -5.757 3.557 1.00 0.00 C ATOM 43 OD1 ASP A 4 6.087 -5.237 2.831 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.357 -6.884 3.392 1.00 0.00 O ATOM 0 H ASP A 4 9.755 -4.363 4.893 1.00 0.00 H new ATOM 0 HA ASP A 4 7.560 -3.366 3.241 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.283 -5.464 5.208 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.668 -4.852 5.505 1.00 0.00 H new ATOM 49 N ARG A 5 7.794 -2.259 6.310 1.00 0.00 N ATOM 50 CA ARG A 5 7.233 -1.207 7.208 1.00 0.00 C ATOM 51 C ARG A 5 7.393 0.176 6.571 1.00 0.00 C ATOM 52 O ARG A 5 6.515 1.013 6.652 1.00 0.00 O ATOM 53 CB ARG A 5 8.056 -1.305 8.493 1.00 0.00 C ATOM 54 CG ARG A 5 7.250 -0.736 9.661 1.00 0.00 C ATOM 55 CD ARG A 5 6.569 -1.879 10.416 1.00 0.00 C ATOM 56 NE ARG A 5 6.644 -1.490 11.853 1.00 0.00 N ATOM 57 CZ ARG A 5 7.787 -1.519 12.483 1.00 0.00 C ATOM 58 NH1 ARG A 5 8.873 -1.886 11.857 1.00 0.00 N ATOM 59 NH2 ARG A 5 7.845 -1.179 13.741 1.00 0.00 N ATOM 0 H ARG A 5 8.594 -2.768 6.685 1.00 0.00 H new ATOM 0 HA ARG A 5 6.168 -1.348 7.393 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.318 -2.344 8.691 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.991 -0.756 8.381 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.905 -0.182 10.333 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.503 -0.033 9.293 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.535 -2.004 10.094 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.075 -2.827 10.237 1.00 0.00 H new ATOM 0 HE ARG A 5 5.799 -1.200 12.346 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.830 -2.151 10.873 1.00 0.00 H new ATOM 0 HH12 ARG A 5 9.764 -1.908 12.352 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.998 -0.891 14.231 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.737 -1.201 14.235 1.00 0.00 H new ATOM 73 N ASP A 6 8.509 0.423 5.940 1.00 0.00 N ATOM 74 CA ASP A 6 8.724 1.753 5.301 1.00 0.00 C ATOM 75 C ASP A 6 7.998 1.820 3.955 1.00 0.00 C ATOM 76 O ASP A 6 7.699 2.885 3.453 1.00 0.00 O ATOM 77 CB ASP A 6 10.236 1.855 5.101 1.00 0.00 C ATOM 78 CG ASP A 6 10.811 2.882 6.078 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.372 4.021 6.038 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.681 2.515 6.851 1.00 0.00 O ATOM 0 H ASP A 6 9.280 -0.237 5.839 1.00 0.00 H new ATOM 0 HA ASP A 6 8.336 2.570 5.909 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.701 0.883 5.263 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.459 2.148 4.075 1.00 0.00 H new ATOM 85 N CYS A 7 7.711 0.690 3.367 1.00 0.00 N ATOM 86 CA CYS A 7 7.002 0.693 2.056 1.00 0.00 C ATOM 87 C CYS A 7 5.508 0.949 2.268 1.00 0.00 C ATOM 88 O CYS A 7 4.856 1.582 1.461 1.00 0.00 O ATOM 89 CB CYS A 7 7.233 -0.704 1.477 1.00 0.00 C ATOM 90 SG CYS A 7 6.119 -0.972 0.074 1.00 0.00 S ATOM 0 H CYS A 7 7.937 -0.233 3.737 1.00 0.00 H new ATOM 0 HA CYS A 7 7.367 1.474 1.388 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.270 -0.809 1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.058 -1.460 2.243 1.00 0.00 H new ATOM 95 N SER A 8 4.961 0.463 3.347 1.00 0.00 N ATOM 96 CA SER A 8 3.510 0.681 3.610 1.00 0.00 C ATOM 97 C SER A 8 3.287 2.071 4.214 1.00 0.00 C ATOM 98 O SER A 8 2.292 2.719 3.955 1.00 0.00 O ATOM 99 CB SER A 8 3.121 -0.408 4.610 1.00 0.00 C ATOM 100 OG SER A 8 3.034 -1.656 3.932 1.00 0.00 O ATOM 0 H SER A 8 5.455 -0.076 4.058 1.00 0.00 H new ATOM 0 HA SER A 8 2.912 0.630 2.700 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.860 -0.465 5.409 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.166 -0.166 5.076 1.00 0.00 H new ATOM 0 HG SER A 8 2.786 -2.358 4.569 1.00 0.00 H new ATOM 106 N LEU A 9 4.207 2.535 5.016 1.00 0.00 N ATOM 107 CA LEU A 9 4.047 3.882 5.631 1.00 0.00 C ATOM 108 C LEU A 9 3.995 4.958 4.542 1.00 0.00 C ATOM 109 O LEU A 9 3.091 5.770 4.500 1.00 0.00 O ATOM 110 CB LEU A 9 5.283 4.066 6.511 1.00 0.00 C ATOM 111 CG LEU A 9 4.965 3.621 7.939 1.00 0.00 C ATOM 112 CD1 LEU A 9 6.261 3.517 8.745 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.039 4.647 8.597 1.00 0.00 C ATOM 0 H LEU A 9 5.061 2.039 5.271 1.00 0.00 H new ATOM 0 HA LEU A 9 3.124 3.967 6.204 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.115 3.484 6.114 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.594 5.111 6.505 1.00 0.00 H new ATOM 0 HG LEU A 9 4.475 2.648 7.914 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.032 3.200 9.762 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.923 2.788 8.278 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.753 4.489 8.770 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.811 4.331 9.615 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.531 5.619 8.620 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.114 4.722 8.025 1.00 0.00 H new ATOM 125 N ASP A 10 4.953 4.967 3.656 1.00 0.00 N ATOM 126 CA ASP A 10 4.954 5.987 2.569 1.00 0.00 C ATOM 127 C ASP A 10 3.716 5.811 1.687 1.00 0.00 C ATOM 128 O ASP A 10 3.210 6.754 1.110 1.00 0.00 O ATOM 129 CB ASP A 10 6.228 5.714 1.768 1.00 0.00 C ATOM 130 CG ASP A 10 7.108 6.964 1.767 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.614 8.013 1.392 1.00 0.00 O ATOM 132 OD2 ASP A 10 8.265 6.850 2.141 1.00 0.00 O ATOM 0 H ASP A 10 5.735 4.312 3.638 1.00 0.00 H new ATOM 0 HA ASP A 10 4.930 7.006 2.955 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.771 4.875 2.203 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.974 5.434 0.746 1.00 0.00 H new ATOM 137 N CYS A 11 3.224 4.607 1.579 1.00 0.00 N ATOM 138 CA CYS A 11 2.016 4.368 0.738 1.00 0.00 C ATOM 139 C CYS A 11 0.773 4.932 1.429 1.00 0.00 C ATOM 140 O CYS A 11 -0.021 5.629 0.829 1.00 0.00 O ATOM 141 CB CYS A 11 1.920 2.847 0.614 1.00 0.00 C ATOM 142 SG CYS A 11 2.731 2.317 -0.913 1.00 0.00 S ATOM 0 H CYS A 11 3.606 3.779 2.036 1.00 0.00 H new ATOM 0 HA CYS A 11 2.084 4.853 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.391 2.370 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.875 2.536 0.611 1.00 0.00 H new ATOM 147 N ILE A 12 0.600 4.637 2.689 1.00 0.00 N ATOM 148 CA ILE A 12 -0.591 5.161 3.417 1.00 0.00 C ATOM 149 C ILE A 12 -0.537 6.690 3.471 1.00 0.00 C ATOM 150 O ILE A 12 -1.543 7.351 3.634 1.00 0.00 O ATOM 151 CB ILE A 12 -0.489 4.567 4.821 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.829 3.076 4.768 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.472 5.280 5.753 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.723 2.475 6.170 1.00 0.00 C ATOM 0 H ILE A 12 1.230 4.058 3.244 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.529 4.892 2.932 1.00 0.00 H new ATOM 0 HB ILE A 12 0.526 4.698 5.197 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.837 2.936 4.377 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.149 2.562 4.089 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.398 4.855 6.754 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.232 6.342 5.791 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.487 5.151 5.378 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.966 1.413 6.130 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.293 2.601 6.544 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.421 2.982 6.837 1.00 0.00 H new ATOM 166 N MET A 13 0.631 7.254 3.331 1.00 0.00 N ATOM 167 CA MET A 13 0.751 8.739 3.369 1.00 0.00 C ATOM 168 C MET A 13 0.303 9.336 2.032 1.00 0.00 C ATOM 169 O MET A 13 -0.370 10.347 1.986 1.00 0.00 O ATOM 170 CB MET A 13 2.237 9.009 3.607 1.00 0.00 C ATOM 171 CG MET A 13 2.405 9.881 4.852 1.00 0.00 C ATOM 172 SD MET A 13 3.613 11.186 4.516 1.00 0.00 S ATOM 173 CE MET A 13 4.239 11.357 6.206 1.00 0.00 C ATOM 0 H MET A 13 1.507 6.751 3.192 1.00 0.00 H new ATOM 0 HA MET A 13 0.127 9.187 4.143 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.772 8.068 3.734 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.670 9.508 2.740 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.448 10.320 5.133 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.736 9.272 5.693 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.011 12.126 6.232 1.00 0.00 H new ATOM 0 HE2 MET A 13 3.422 11.641 6.870 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.661 10.408 6.535 1.00 0.00 H new ATOM 183 N LYS A 14 0.669 8.715 0.943 1.00 0.00 N ATOM 184 CA LYS A 14 0.263 9.246 -0.390 1.00 0.00 C ATOM 185 C LYS A 14 -1.264 9.297 -0.493 1.00 0.00 C ATOM 186 O LYS A 14 -1.836 10.294 -0.885 1.00 0.00 O ATOM 187 CB LYS A 14 0.836 8.253 -1.402 1.00 0.00 C ATOM 188 CG LYS A 14 2.327 8.533 -1.603 1.00 0.00 C ATOM 189 CD LYS A 14 2.639 8.592 -3.100 1.00 0.00 C ATOM 190 CE LYS A 14 2.648 10.052 -3.564 1.00 0.00 C ATOM 191 NZ LYS A 14 2.198 10.015 -4.986 1.00 0.00 N ATOM 0 H LYS A 14 1.231 7.864 0.919 1.00 0.00 H new ATOM 0 HA LYS A 14 0.628 10.259 -0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.691 7.232 -1.048 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.308 8.339 -2.351 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.598 9.475 -1.127 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.922 7.753 -1.127 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.606 8.130 -3.299 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.894 8.026 -3.660 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.980 10.662 -2.956 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.644 10.486 -3.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.180 10.981 -5.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.856 9.433 -5.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.244 9.604 -5.038 1.00 0.00 H new ATOM 205 N GLY A 15 -1.928 8.231 -0.139 1.00 0.00 N ATOM 206 CA GLY A 15 -3.418 8.222 -0.212 1.00 0.00 C ATOM 207 C GLY A 15 -3.912 6.832 -0.618 1.00 0.00 C ATOM 208 O GLY A 15 -4.878 6.695 -1.342 1.00 0.00 O ATOM 0 H GLY A 15 -1.504 7.366 0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.840 8.499 0.754 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.760 8.964 -0.934 1.00 0.00 H new ATOM 212 N TYR A 16 -3.264 5.798 -0.155 1.00 0.00 N ATOM 213 CA TYR A 16 -3.703 4.423 -0.512 1.00 0.00 C ATOM 214 C TYR A 16 -4.332 3.740 0.706 1.00 0.00 C ATOM 215 O TYR A 16 -4.676 4.384 1.678 1.00 0.00 O ATOM 216 CB TYR A 16 -2.423 3.704 -0.936 1.00 0.00 C ATOM 217 CG TYR A 16 -1.977 4.225 -2.283 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.665 3.847 -3.443 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.879 5.088 -2.371 1.00 0.00 C ATOM 220 CE1 TYR A 16 -2.253 4.331 -4.689 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.467 5.571 -3.618 1.00 0.00 C ATOM 222 CZ TYR A 16 -1.154 5.193 -4.778 1.00 0.00 C ATOM 223 OH TYR A 16 -0.748 5.671 -6.007 1.00 0.00 O ATOM 0 H TYR A 16 -2.449 5.848 0.456 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.455 4.414 -1.301 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.640 3.864 -0.195 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.597 2.629 -0.989 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.513 3.182 -3.375 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.350 5.381 -1.477 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.784 4.039 -5.583 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.381 6.236 -3.686 1.00 0.00 H new ATOM 0 HH TYR A 16 0.028 6.257 -5.890 1.00 0.00 H new ATOM 233 N ASN A 17 -4.486 2.447 0.666 1.00 0.00 N ATOM 234 CA ASN A 17 -5.095 1.736 1.827 1.00 0.00 C ATOM 235 C ASN A 17 -4.212 0.563 2.260 1.00 0.00 C ATOM 236 O ASN A 17 -3.826 0.454 3.407 1.00 0.00 O ATOM 237 CB ASN A 17 -6.447 1.233 1.320 1.00 0.00 C ATOM 238 CG ASN A 17 -7.198 0.550 2.464 1.00 0.00 C ATOM 239 OD1 ASN A 17 -6.752 0.566 3.594 1.00 0.00 O ATOM 240 ND2 ASN A 17 -8.329 -0.051 2.218 1.00 0.00 N ATOM 0 H ASN A 17 -4.218 1.852 -0.117 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.201 2.386 2.696 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -7.034 2.065 0.931 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.301 0.533 0.497 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.839 -0.508 2.974 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.704 -0.064 1.269 1.00 0.00 H new ATOM 247 N PHE A 18 -3.888 -0.318 1.352 1.00 0.00 N ATOM 248 CA PHE A 18 -3.029 -1.482 1.714 1.00 0.00 C ATOM 249 C PHE A 18 -1.894 -1.637 0.698 1.00 0.00 C ATOM 250 O PHE A 18 -2.032 -1.290 -0.458 1.00 0.00 O ATOM 251 CB PHE A 18 -3.962 -2.696 1.670 1.00 0.00 C ATOM 252 CG PHE A 18 -4.821 -2.631 0.429 1.00 0.00 C ATOM 253 CD1 PHE A 18 -5.938 -1.788 0.395 1.00 0.00 C ATOM 254 CD2 PHE A 18 -4.500 -3.413 -0.687 1.00 0.00 C ATOM 255 CE1 PHE A 18 -6.734 -1.726 -0.755 1.00 0.00 C ATOM 256 CE2 PHE A 18 -5.296 -3.351 -1.838 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.413 -2.508 -1.871 1.00 0.00 C ATOM 0 H PHE A 18 -4.181 -0.282 0.376 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.564 -1.363 2.693 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.378 -3.616 1.672 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.592 -2.716 2.560 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.186 -1.185 1.256 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.639 -4.064 -0.661 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.595 -1.075 -0.781 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -5.048 -3.953 -2.699 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.028 -2.461 -2.758 1.00 0.00 H new ATOM 267 N GLY A 19 -0.773 -2.155 1.120 1.00 0.00 N ATOM 268 CA GLY A 19 0.367 -2.327 0.176 1.00 0.00 C ATOM 269 C GLY A 19 1.291 -3.439 0.676 1.00 0.00 C ATOM 270 O GLY A 19 1.024 -4.082 1.671 1.00 0.00 O ATOM 0 H GLY A 19 -0.598 -2.466 2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.006 -2.572 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.922 -1.393 0.087 1.00 0.00 H new ATOM 274 N LYS A 20 2.379 -3.669 -0.008 1.00 0.00 N ATOM 275 CA LYS A 20 3.324 -4.739 0.423 1.00 0.00 C ATOM 276 C LYS A 20 4.577 -4.722 -0.459 1.00 0.00 C ATOM 277 O LYS A 20 4.640 -4.018 -1.447 1.00 0.00 O ATOM 278 CB LYS A 20 2.554 -6.046 0.233 1.00 0.00 C ATOM 279 CG LYS A 20 1.979 -6.097 -1.183 1.00 0.00 C ATOM 280 CD LYS A 20 2.736 -7.142 -2.005 1.00 0.00 C ATOM 281 CE LYS A 20 1.858 -8.380 -2.193 1.00 0.00 C ATOM 282 NZ LYS A 20 2.261 -9.306 -1.098 1.00 0.00 N ATOM 0 H LYS A 20 2.655 -3.161 -0.848 1.00 0.00 H new ATOM 0 HA LYS A 20 3.657 -4.608 1.453 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.214 -6.897 0.400 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.751 -6.117 0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.918 -6.346 -1.147 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.061 -5.118 -1.656 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.010 -6.728 -2.975 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.663 -7.414 -1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.800 -8.127 -2.127 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.017 -8.832 -3.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.702 -10.181 -1.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.272 -9.534 -1.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.091 -8.851 -0.178 1.00 0.00 H new ATOM 296 N CYS A 21 5.573 -5.490 -0.111 1.00 0.00 N ATOM 297 CA CYS A 21 6.817 -5.514 -0.935 1.00 0.00 C ATOM 298 C CYS A 21 6.714 -6.595 -2.013 1.00 0.00 C ATOM 299 O CYS A 21 6.282 -7.702 -1.758 1.00 0.00 O ATOM 300 CB CYS A 21 7.939 -5.845 0.049 1.00 0.00 C ATOM 301 SG CYS A 21 9.523 -5.858 -0.830 1.00 0.00 S ATOM 0 H CYS A 21 5.580 -6.101 0.706 1.00 0.00 H new ATOM 0 HA CYS A 21 6.991 -4.568 -1.448 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.962 -5.109 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.758 -6.816 0.511 1.00 0.00 H new ATOM 306 N VAL A 22 7.107 -6.285 -3.218 1.00 0.00 N ATOM 307 CA VAL A 22 7.030 -7.298 -4.310 1.00 0.00 C ATOM 308 C VAL A 22 8.438 -7.675 -4.782 1.00 0.00 C ATOM 309 O VAL A 22 8.953 -7.123 -5.735 1.00 0.00 O ATOM 310 CB VAL A 22 6.254 -6.613 -5.434 1.00 0.00 C ATOM 311 CG1 VAL A 22 5.802 -7.661 -6.453 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.025 -5.911 -4.850 1.00 0.00 C ATOM 0 H VAL A 22 7.478 -5.376 -3.494 1.00 0.00 H new ATOM 0 HA VAL A 22 6.546 -8.219 -3.984 1.00 0.00 H new ATOM 0 HB VAL A 22 6.895 -5.880 -5.924 1.00 0.00 H new ATOM 0 HG11 VAL A 22 5.248 -7.173 -7.255 1.00 0.00 H new ATOM 0 HG12 VAL A 22 6.675 -8.165 -6.869 1.00 0.00 H new ATOM 0 HG13 VAL A 22 5.160 -8.393 -5.962 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.471 -5.422 -5.651 1.00 0.00 H new ATOM 0 HG22 VAL A 22 4.385 -6.645 -4.361 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.344 -5.165 -4.122 1.00 0.00 H new ATOM 322 N ARG A 23 9.063 -8.612 -4.123 1.00 0.00 N ATOM 323 CA ARG A 23 10.436 -9.026 -4.534 1.00 0.00 C ATOM 324 C ARG A 23 11.360 -7.806 -4.598 1.00 0.00 C ATOM 325 O ARG A 23 11.739 -7.359 -5.663 1.00 0.00 O ATOM 326 CB ARG A 23 10.265 -9.644 -5.921 1.00 0.00 C ATOM 327 CG ARG A 23 10.455 -11.160 -5.831 1.00 0.00 C ATOM 328 CD ARG A 23 9.465 -11.854 -6.768 1.00 0.00 C ATOM 329 NE ARG A 23 8.405 -12.397 -5.874 1.00 0.00 N ATOM 330 CZ ARG A 23 8.643 -13.452 -5.141 1.00 0.00 C ATOM 331 NH1 ARG A 23 9.811 -14.036 -5.189 1.00 0.00 N ATOM 332 NH2 ARG A 23 7.711 -13.924 -4.358 1.00 0.00 N ATOM 0 H ARG A 23 8.683 -9.109 -3.318 1.00 0.00 H new ATOM 0 HA ARG A 23 10.885 -9.726 -3.829 1.00 0.00 H new ATOM 0 HB2 ARG A 23 9.275 -9.414 -6.314 1.00 0.00 H new ATOM 0 HB3 ARG A 23 10.990 -9.216 -6.613 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.477 -11.426 -6.102 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.299 -11.497 -4.806 1.00 0.00 H new ATOM 0 HD2 ARG A 23 9.050 -11.153 -7.493 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.949 -12.649 -7.335 1.00 0.00 H new ATOM 0 HE ARG A 23 7.492 -11.945 -5.834 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.540 -13.668 -5.800 1.00 0.00 H new ATOM 0 HH12 ARG A 23 9.993 -14.859 -4.615 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.799 -13.469 -4.319 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.895 -14.748 -3.785 1.00 0.00 H new ATOM 346 N GLY A 24 11.729 -7.269 -3.469 1.00 0.00 N ATOM 347 CA GLY A 24 12.630 -6.082 -3.465 1.00 0.00 C ATOM 348 C GLY A 24 11.915 -4.892 -4.108 1.00 0.00 C ATOM 349 O GLY A 24 12.521 -4.076 -4.771 1.00 0.00 O ATOM 0 H GLY A 24 11.445 -7.601 -2.547 1.00 0.00 H new ATOM 0 HA2 GLY A 24 12.920 -5.836 -2.443 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.546 -6.307 -4.011 1.00 0.00 H new ATOM 353 N SER A 25 10.629 -4.787 -3.916 1.00 0.00 N ATOM 354 CA SER A 25 9.876 -3.649 -4.517 1.00 0.00 C ATOM 355 C SER A 25 8.826 -3.128 -3.531 1.00 0.00 C ATOM 356 O SER A 25 8.634 -3.678 -2.464 1.00 0.00 O ATOM 357 CB SER A 25 9.201 -4.231 -5.759 1.00 0.00 C ATOM 358 OG SER A 25 8.719 -3.169 -6.572 1.00 0.00 O ATOM 0 H SER A 25 10.067 -5.439 -3.369 1.00 0.00 H new ATOM 0 HA SER A 25 10.526 -2.809 -4.762 1.00 0.00 H new ATOM 0 HB2 SER A 25 9.909 -4.841 -6.320 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.378 -4.884 -5.468 1.00 0.00 H new ATOM 0 HG SER A 25 8.287 -3.538 -7.370 1.00 0.00 H new ATOM 364 N CYS A 26 8.144 -2.072 -3.881 1.00 0.00 N ATOM 365 CA CYS A 26 7.105 -1.516 -2.966 1.00 0.00 C ATOM 366 C CYS A 26 5.836 -1.178 -3.753 1.00 0.00 C ATOM 367 O CYS A 26 5.733 -0.133 -4.365 1.00 0.00 O ATOM 368 CB CYS A 26 7.731 -0.249 -2.382 1.00 0.00 C ATOM 369 SG CYS A 26 6.577 0.514 -1.214 1.00 0.00 S ATOM 0 H CYS A 26 8.261 -1.570 -4.761 1.00 0.00 H new ATOM 0 HA CYS A 26 6.816 -2.222 -2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.667 -0.492 -1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.972 0.452 -3.181 1.00 0.00 H new ATOM 374 N GLN A 27 4.869 -2.055 -3.742 1.00 0.00 N ATOM 375 CA GLN A 27 3.608 -1.785 -4.492 1.00 0.00 C ATOM 376 C GLN A 27 2.438 -1.614 -3.518 1.00 0.00 C ATOM 377 O GLN A 27 2.429 -2.173 -2.441 1.00 0.00 O ATOM 378 CB GLN A 27 3.397 -3.019 -5.371 1.00 0.00 C ATOM 379 CG GLN A 27 4.233 -2.888 -6.645 1.00 0.00 C ATOM 380 CD GLN A 27 3.611 -3.742 -7.752 1.00 0.00 C ATOM 381 OE1 GLN A 27 2.404 -3.846 -7.848 1.00 0.00 O ATOM 382 NE2 GLN A 27 4.386 -4.364 -8.596 1.00 0.00 N ATOM 0 H GLN A 27 4.897 -2.946 -3.247 1.00 0.00 H new ATOM 0 HA GLN A 27 3.667 -0.870 -5.081 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.683 -3.919 -4.827 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.342 -3.122 -5.625 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.278 -1.845 -6.958 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.257 -3.209 -6.455 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.399 -4.278 -8.517 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.979 -4.937 -9.335 1.00 0.00 H new ATOM 391 N CYS A 28 1.452 -0.846 -3.891 1.00 0.00 N ATOM 392 CA CYS A 28 0.282 -0.642 -2.988 1.00 0.00 C ATOM 393 C CYS A 28 -1.005 -0.517 -3.811 1.00 0.00 C ATOM 394 O CYS A 28 -0.971 -0.391 -5.018 1.00 0.00 O ATOM 395 CB CYS A 28 0.579 0.663 -2.251 1.00 0.00 C ATOM 396 SG CYS A 28 2.042 0.441 -1.210 1.00 0.00 S ATOM 0 H CYS A 28 1.405 -0.351 -4.781 1.00 0.00 H new ATOM 0 HA CYS A 28 0.137 -1.475 -2.300 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.746 1.468 -2.966 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.276 0.952 -1.640 1.00 0.00 H new ATOM 401 N ARG A 29 -2.138 -0.556 -3.165 1.00 0.00 N ATOM 402 CA ARG A 29 -3.425 -0.445 -3.911 1.00 0.00 C ATOM 403 C ARG A 29 -4.382 0.503 -3.181 1.00 0.00 C ATOM 404 O ARG A 29 -4.160 0.874 -2.046 1.00 0.00 O ATOM 405 CB ARG A 29 -3.991 -1.864 -3.935 1.00 0.00 C ATOM 406 CG ARG A 29 -3.634 -2.534 -5.264 1.00 0.00 C ATOM 407 CD ARG A 29 -2.633 -3.663 -5.014 1.00 0.00 C ATOM 408 NE ARG A 29 -2.681 -4.499 -6.247 1.00 0.00 N ATOM 409 CZ ARG A 29 -2.090 -5.664 -6.275 1.00 0.00 C ATOM 410 NH1 ARG A 29 -1.455 -6.104 -5.222 1.00 0.00 N ATOM 411 NH2 ARG A 29 -2.134 -6.390 -7.359 1.00 0.00 N ATOM 0 H ARG A 29 -2.229 -0.660 -2.154 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.287 -0.043 -4.915 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.587 -2.442 -3.104 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.073 -1.837 -3.808 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.533 -2.929 -5.737 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.208 -1.802 -5.950 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.631 -3.271 -4.841 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.905 -4.244 -4.132 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.177 -4.161 -7.072 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.419 -5.538 -4.374 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.995 -7.014 -5.247 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.629 -6.048 -8.182 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.673 -7.300 -7.383 1.00 0.00 H new ATOM 425 N ARG A 30 -5.446 0.897 -3.827 1.00 0.00 N ATOM 426 CA ARG A 30 -6.417 1.820 -3.173 1.00 0.00 C ATOM 427 C ARG A 30 -7.787 1.146 -3.052 1.00 0.00 C ATOM 428 O ARG A 30 -7.895 -0.064 -3.038 1.00 0.00 O ATOM 429 CB ARG A 30 -6.499 3.033 -4.099 1.00 0.00 C ATOM 430 CG ARG A 30 -5.981 4.273 -3.367 1.00 0.00 C ATOM 431 CD ARG A 30 -6.855 5.479 -3.719 1.00 0.00 C ATOM 432 NE ARG A 30 -6.988 5.435 -5.203 1.00 0.00 N ATOM 433 CZ ARG A 30 -7.708 6.331 -5.823 1.00 0.00 C ATOM 434 NH1 ARG A 30 -8.314 7.270 -5.149 1.00 0.00 N ATOM 435 NH2 ARG A 30 -7.823 6.286 -7.123 1.00 0.00 N ATOM 0 H ARG A 30 -5.685 0.620 -4.779 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.107 2.097 -2.165 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.910 2.857 -4.999 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.529 3.191 -4.418 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.994 4.104 -2.290 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.946 4.467 -3.647 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.829 5.417 -3.233 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.394 6.411 -3.391 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.516 4.704 -5.735 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.226 7.306 -4.133 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.875 7.968 -5.638 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.351 5.552 -7.652 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.385 6.985 -7.610 1.00 0.00 H new