USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -127:sc= 0.0809 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= -0.0125 X(o=-0.013,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -117:sc=-0.00369 (180deg=-0.0733) 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= -6.37! C(o=-6.4!,f=-8.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= -0.378 USER MOD Single : A 27 GLN : amide:sc= -0.0919 K(o=-0.092,f=-2.8!) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 16.552 -4.574 1.144 1.00 0.00 N ATOM 2 CA ALA A 1 15.323 -5.066 0.459 1.00 0.00 C ATOM 3 C ALA A 1 14.171 -4.081 0.669 1.00 0.00 C ATOM 4 O ALA A 1 14.377 -2.930 1.002 1.00 0.00 O ATOM 5 CB ALA A 1 15.008 -6.407 1.123 1.00 0.00 C ATOM 0 H1 ALA A 1 17.342 -4.553 0.467 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.385 -3.615 1.511 1.00 0.00 H new ATOM 0 H3 ALA A 1 16.789 -5.210 1.932 1.00 0.00 H new ATOM 0 HA ALA A 1 15.463 -5.167 -0.617 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.113 -6.835 0.672 1.00 0.00 H new ATOM 0 HB2 ALA A 1 15.847 -7.089 0.982 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.840 -6.255 2.189 1.00 0.00 H new ATOM 13 N CYS A 2 12.958 -4.523 0.479 1.00 0.00 N ATOM 14 CA CYS A 2 11.792 -3.612 0.669 1.00 0.00 C ATOM 15 C CYS A 2 11.181 -3.821 2.057 1.00 0.00 C ATOM 16 O CYS A 2 10.689 -4.885 2.374 1.00 0.00 O ATOM 17 CB CYS A 2 10.798 -4.009 -0.421 1.00 0.00 C ATOM 18 SG CYS A 2 9.269 -3.064 -0.215 1.00 0.00 S ATOM 0 H CYS A 2 12.723 -5.476 0.200 1.00 0.00 H new ATOM 0 HA CYS A 2 12.072 -2.561 0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.226 -3.819 -1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.588 -5.077 -0.366 1.00 0.00 H new ATOM 23 N ASN A 3 11.208 -2.813 2.885 1.00 0.00 N ATOM 24 CA ASN A 3 10.627 -2.957 4.251 1.00 0.00 C ATOM 25 C ASN A 3 9.115 -2.722 4.208 1.00 0.00 C ATOM 26 O ASN A 3 8.654 -1.639 3.908 1.00 0.00 O ATOM 27 CB ASN A 3 11.315 -1.879 5.090 1.00 0.00 C ATOM 28 CG ASN A 3 12.687 -2.381 5.540 1.00 0.00 C ATOM 29 OD1 ASN A 3 13.698 -1.790 5.215 1.00 0.00 O ATOM 30 ND2 ASN A 3 12.765 -3.452 6.279 1.00 0.00 N ATOM 0 H ASN A 3 11.606 -1.898 2.676 1.00 0.00 H new ATOM 0 HA ASN A 3 10.782 -3.954 4.664 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.424 -0.964 4.507 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.703 -1.633 5.958 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.675 -3.795 6.585 1.00 0.00 H new ATOM 0 HD22 ASN A 3 11.916 -3.947 6.551 1.00 0.00 H new ATOM 37 N ASP A 4 8.340 -3.730 4.503 1.00 0.00 N ATOM 38 CA ASP A 4 6.859 -3.561 4.479 1.00 0.00 C ATOM 39 C ASP A 4 6.440 -2.444 5.439 1.00 0.00 C ATOM 40 O ASP A 4 5.377 -1.868 5.312 1.00 0.00 O ATOM 41 CB ASP A 4 6.297 -4.906 4.940 1.00 0.00 C ATOM 42 CG ASP A 4 6.100 -5.819 3.729 1.00 0.00 C ATOM 43 OD1 ASP A 4 5.029 -5.777 3.147 1.00 0.00 O ATOM 44 OD2 ASP A 4 7.025 -6.545 3.403 1.00 0.00 O ATOM 0 H ASP A 4 8.667 -4.661 4.759 1.00 0.00 H new ATOM 0 HA ASP A 4 6.491 -3.285 3.491 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.978 -5.371 5.653 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.348 -4.758 5.455 1.00 0.00 H new ATOM 49 N ARG A 5 7.267 -2.133 6.399 1.00 0.00 N ATOM 50 CA ARG A 5 6.916 -1.053 7.366 1.00 0.00 C ATOM 51 C ARG A 5 7.159 0.319 6.733 1.00 0.00 C ATOM 52 O ARG A 5 6.335 1.210 6.822 1.00 0.00 O ATOM 53 CB ARG A 5 7.851 -1.269 8.556 1.00 0.00 C ATOM 54 CG ARG A 5 7.222 -0.663 9.813 1.00 0.00 C ATOM 55 CD ARG A 5 6.825 -1.784 10.775 1.00 0.00 C ATOM 56 NE ARG A 5 7.835 -1.729 11.868 1.00 0.00 N ATOM 57 CZ ARG A 5 7.970 -2.737 12.687 1.00 0.00 C ATOM 58 NH1 ARG A 5 7.223 -3.799 12.552 1.00 0.00 N ATOM 59 NH2 ARG A 5 8.858 -2.683 13.642 1.00 0.00 N ATOM 0 H ARG A 5 8.171 -2.579 6.556 1.00 0.00 H new ATOM 0 HA ARG A 5 5.867 -1.085 7.662 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.030 -2.334 8.703 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.819 -0.807 8.361 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.928 0.013 10.296 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.346 -0.071 9.546 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.817 -1.634 11.161 1.00 0.00 H new ATOM 0 HD3 ARG A 5 6.835 -2.754 10.277 1.00 0.00 H new ATOM 0 HE ARG A 5 8.422 -0.902 11.977 1.00 0.00 H new ATOM 0 HH11 ARG A 5 6.530 -3.844 11.804 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.332 -4.584 13.194 1.00 0.00 H new ATOM 0 HH21 ARG A 5 9.444 -1.855 13.747 1.00 0.00 H new ATOM 0 HH22 ARG A 5 8.966 -3.469 14.283 1.00 0.00 H new ATOM 73 N ASP A 6 8.281 0.496 6.089 1.00 0.00 N ATOM 74 CA ASP A 6 8.573 1.809 5.447 1.00 0.00 C ATOM 75 C ASP A 6 7.821 1.916 4.121 1.00 0.00 C ATOM 76 O ASP A 6 7.630 2.990 3.586 1.00 0.00 O ATOM 77 CB ASP A 6 10.084 1.809 5.208 1.00 0.00 C ATOM 78 CG ASP A 6 10.812 2.059 6.530 1.00 0.00 C ATOM 79 OD1 ASP A 6 10.678 3.148 7.061 1.00 0.00 O ATOM 80 OD2 ASP A 6 11.491 1.154 6.988 1.00 0.00 O ATOM 0 H ASP A 6 9.007 -0.212 5.980 1.00 0.00 H new ATOM 0 HA ASP A 6 8.261 2.652 6.064 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.395 0.854 4.784 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.348 2.580 4.484 1.00 0.00 H new ATOM 85 N CYS A 7 7.389 0.807 3.589 1.00 0.00 N ATOM 86 CA CYS A 7 6.645 0.837 2.301 1.00 0.00 C ATOM 87 C CYS A 7 5.198 1.271 2.544 1.00 0.00 C ATOM 88 O CYS A 7 4.710 2.204 1.939 1.00 0.00 O ATOM 89 CB CYS A 7 6.698 -0.600 1.782 1.00 0.00 C ATOM 90 SG CYS A 7 5.513 -0.801 0.429 1.00 0.00 S ATOM 0 H CYS A 7 7.520 -0.121 3.992 1.00 0.00 H new ATOM 0 HA CYS A 7 7.073 1.541 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.704 -0.835 1.435 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.467 -1.297 2.588 1.00 0.00 H new ATOM 95 N SER A 8 4.509 0.601 3.427 1.00 0.00 N ATOM 96 CA SER A 8 3.094 0.976 3.710 1.00 0.00 C ATOM 97 C SER A 8 3.033 2.376 4.325 1.00 0.00 C ATOM 98 O SER A 8 2.187 3.178 3.984 1.00 0.00 O ATOM 99 CB SER A 8 2.598 -0.071 4.707 1.00 0.00 C ATOM 100 OG SER A 8 1.498 -0.773 4.142 1.00 0.00 O ATOM 0 H SER A 8 4.864 -0.190 3.965 1.00 0.00 H new ATOM 0 HA SER A 8 2.483 0.999 2.807 1.00 0.00 H new ATOM 0 HB2 SER A 8 3.401 -0.766 4.952 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.298 0.410 5.638 1.00 0.00 H new ATOM 0 HG SER A 8 1.178 -1.447 4.778 1.00 0.00 H new ATOM 106 N LEU A 9 3.926 2.679 5.230 1.00 0.00 N ATOM 107 CA LEU A 9 3.914 4.029 5.863 1.00 0.00 C ATOM 108 C LEU A 9 3.950 5.119 4.787 1.00 0.00 C ATOM 109 O LEU A 9 3.137 6.023 4.778 1.00 0.00 O ATOM 110 CB LEU A 9 5.182 4.076 6.717 1.00 0.00 C ATOM 111 CG LEU A 9 4.803 3.999 8.197 1.00 0.00 C ATOM 112 CD1 LEU A 9 5.938 3.339 8.982 1.00 0.00 C ATOM 113 CD2 LEU A 9 4.567 5.412 8.736 1.00 0.00 C ATOM 0 H LEU A 9 4.661 2.052 5.557 1.00 0.00 H new ATOM 0 HA LEU A 9 3.016 4.199 6.456 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.840 3.247 6.456 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.733 4.996 6.519 1.00 0.00 H new ATOM 0 HG LEU A 9 3.893 3.409 8.308 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.667 3.284 10.036 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.109 2.333 8.599 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.848 3.929 8.871 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.297 5.359 9.791 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.477 6.001 8.624 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.759 5.884 8.178 1.00 0.00 H new ATOM 125 N ASP A 10 4.886 5.041 3.882 1.00 0.00 N ATOM 126 CA ASP A 10 4.973 6.075 2.809 1.00 0.00 C ATOM 127 C ASP A 10 3.791 5.945 1.845 1.00 0.00 C ATOM 128 O ASP A 10 3.244 6.928 1.384 1.00 0.00 O ATOM 129 CB ASP A 10 6.290 5.788 2.085 1.00 0.00 C ATOM 130 CG ASP A 10 6.998 7.107 1.774 1.00 0.00 C ATOM 131 OD1 ASP A 10 6.557 8.126 2.281 1.00 0.00 O ATOM 132 OD2 ASP A 10 7.966 7.078 1.033 1.00 0.00 O ATOM 0 H ASP A 10 5.594 4.308 3.838 1.00 0.00 H new ATOM 0 HA ASP A 10 4.941 7.087 3.212 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.928 5.158 2.704 1.00 0.00 H new ATOM 0 HB3 ASP A 10 6.098 5.239 1.163 1.00 0.00 H new ATOM 137 N CYS A 11 3.392 4.742 1.534 1.00 0.00 N ATOM 138 CA CYS A 11 2.245 4.559 0.598 1.00 0.00 C ATOM 139 C CYS A 11 0.955 5.074 1.239 1.00 0.00 C ATOM 140 O CYS A 11 0.130 5.685 0.591 1.00 0.00 O ATOM 141 CB CYS A 11 2.162 3.054 0.359 1.00 0.00 C ATOM 142 SG CYS A 11 2.514 2.699 -1.381 1.00 0.00 S ATOM 0 H CYS A 11 3.809 3.880 1.886 1.00 0.00 H new ATOM 0 HA CYS A 11 2.380 5.110 -0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.875 2.534 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.170 2.687 0.623 1.00 0.00 H new ATOM 147 N ILE A 12 0.775 4.831 2.507 1.00 0.00 N ATOM 148 CA ILE A 12 -0.461 5.310 3.188 1.00 0.00 C ATOM 149 C ILE A 12 -0.503 6.839 3.172 1.00 0.00 C ATOM 150 O ILE A 12 -1.544 7.440 2.989 1.00 0.00 O ATOM 151 CB ILE A 12 -0.355 4.786 4.619 1.00 0.00 C ATOM 152 CG1 ILE A 12 -0.654 3.284 4.634 1.00 0.00 C ATOM 153 CG2 ILE A 12 -1.365 5.514 5.508 1.00 0.00 C ATOM 154 CD1 ILE A 12 -0.685 2.783 6.078 1.00 0.00 C ATOM 0 H ILE A 12 1.429 4.322 3.101 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.370 4.960 2.698 1.00 0.00 H new ATOM 0 HB ILE A 12 0.653 4.962 4.996 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.611 3.088 4.150 1.00 0.00 H new ATOM 0 HG13 ILE A 12 0.106 2.746 4.068 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.288 5.139 6.529 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.154 6.583 5.498 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.373 5.339 5.132 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.898 1.714 6.088 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.282 2.965 6.547 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -1.461 3.313 6.630 1.00 0.00 H new ATOM 166 N MET A 13 0.623 7.474 3.355 1.00 0.00 N ATOM 167 CA MET A 13 0.649 8.964 3.344 1.00 0.00 C ATOM 168 C MET A 13 0.394 9.482 1.925 1.00 0.00 C ATOM 169 O MET A 13 -0.135 10.559 1.732 1.00 0.00 O ATOM 170 CB MET A 13 2.058 9.338 3.808 1.00 0.00 C ATOM 171 CG MET A 13 2.162 9.158 5.323 1.00 0.00 C ATOM 172 SD MET A 13 2.318 10.778 6.115 1.00 0.00 S ATOM 173 CE MET A 13 4.045 11.084 5.668 1.00 0.00 C ATOM 0 H MET A 13 1.525 7.025 3.512 1.00 0.00 H new ATOM 0 HA MET A 13 -0.118 9.398 3.985 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.796 8.712 3.306 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.279 10.371 3.538 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.280 8.641 5.700 1.00 0.00 H new ATOM 0 HG3 MET A 13 3.024 8.537 5.568 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.649 11.151 6.573 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.411 10.266 5.048 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.117 12.020 5.113 1.00 0.00 H new ATOM 183 N LYS A 14 0.763 8.721 0.931 1.00 0.00 N ATOM 184 CA LYS A 14 0.539 9.167 -0.475 1.00 0.00 C ATOM 185 C LYS A 14 -0.960 9.215 -0.782 1.00 0.00 C ATOM 186 O LYS A 14 -1.419 10.026 -1.561 1.00 0.00 O ATOM 187 CB LYS A 14 1.227 8.110 -1.340 1.00 0.00 C ATOM 188 CG LYS A 14 2.658 8.549 -1.647 1.00 0.00 C ATOM 189 CD LYS A 14 3.001 8.199 -3.097 1.00 0.00 C ATOM 190 CE LYS A 14 3.254 9.483 -3.888 1.00 0.00 C ATOM 191 NZ LYS A 14 4.710 9.754 -3.725 1.00 0.00 N ATOM 0 H LYS A 14 1.210 7.810 1.031 1.00 0.00 H new ATOM 0 HA LYS A 14 0.934 10.166 -0.659 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.234 7.151 -0.823 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.673 7.968 -2.268 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.763 9.622 -1.487 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.354 8.056 -0.969 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.884 7.560 -3.129 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.184 7.636 -3.549 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.991 9.358 -4.938 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.653 10.308 -3.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.961 10.622 -4.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.930 9.875 -2.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.257 8.955 -4.105 1.00 0.00 H new ATOM 205 N GLY A 15 -1.724 8.347 -0.177 1.00 0.00 N ATOM 206 CA GLY A 15 -3.192 8.339 -0.436 1.00 0.00 C ATOM 207 C GLY A 15 -3.682 6.896 -0.564 1.00 0.00 C ATOM 208 O GLY A 15 -4.866 6.636 -0.641 1.00 0.00 O ATOM 0 H GLY A 15 -1.396 7.644 0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.718 8.842 0.376 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.413 8.891 -1.349 1.00 0.00 H new ATOM 212 N TYR A 16 -2.780 5.951 -0.586 1.00 0.00 N ATOM 213 CA TYR A 16 -3.194 4.525 -0.707 1.00 0.00 C ATOM 214 C TYR A 16 -3.648 3.988 0.653 1.00 0.00 C ATOM 215 O TYR A 16 -3.920 4.739 1.569 1.00 0.00 O ATOM 216 CB TYR A 16 -1.940 3.791 -1.181 1.00 0.00 C ATOM 217 CG TYR A 16 -1.561 4.275 -2.559 1.00 0.00 C ATOM 218 CD1 TYR A 16 -2.089 3.644 -3.693 1.00 0.00 C ATOM 219 CD2 TYR A 16 -0.681 5.353 -2.706 1.00 0.00 C ATOM 220 CE1 TYR A 16 -1.735 4.092 -4.971 1.00 0.00 C ATOM 221 CE2 TYR A 16 -0.328 5.800 -3.984 1.00 0.00 C ATOM 222 CZ TYR A 16 -0.855 5.170 -5.117 1.00 0.00 C ATOM 223 OH TYR A 16 -0.508 5.611 -6.378 1.00 0.00 O ATOM 0 H TYR A 16 -1.774 6.106 -0.525 1.00 0.00 H new ATOM 0 HA TYR A 16 -4.030 4.393 -1.394 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.119 3.965 -0.485 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.120 2.716 -1.199 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.769 2.812 -3.581 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.274 5.840 -1.832 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.141 3.605 -5.845 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.352 6.632 -4.096 1.00 0.00 H new ATOM 0 HH TYR A 16 0.110 6.368 -6.301 1.00 0.00 H new ATOM 233 N ASN A 17 -3.730 2.693 0.791 1.00 0.00 N ATOM 234 CA ASN A 17 -4.163 2.108 2.091 1.00 0.00 C ATOM 235 C ASN A 17 -3.224 0.968 2.497 1.00 0.00 C ATOM 236 O ASN A 17 -2.545 1.040 3.503 1.00 0.00 O ATOM 237 CB ASN A 17 -5.574 1.580 1.835 1.00 0.00 C ATOM 238 CG ASN A 17 -6.468 1.902 3.035 1.00 0.00 C ATOM 239 OD1 ASN A 17 -7.206 2.866 3.018 1.00 0.00 O ATOM 240 ND2 ASN A 17 -6.432 1.129 4.087 1.00 0.00 N ATOM 0 H ASN A 17 -3.516 2.015 0.060 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.142 2.837 2.901 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.984 2.032 0.932 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.546 0.503 1.668 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.023 1.336 4.892 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.813 0.319 4.103 1.00 0.00 H new ATOM 247 N PHE A 18 -3.174 -0.082 1.723 1.00 0.00 N ATOM 248 CA PHE A 18 -2.272 -1.220 2.069 1.00 0.00 C ATOM 249 C PHE A 18 -1.490 -1.675 0.834 1.00 0.00 C ATOM 250 O PHE A 18 -1.984 -1.637 -0.277 1.00 0.00 O ATOM 251 CB PHE A 18 -3.189 -2.345 2.563 1.00 0.00 C ATOM 252 CG PHE A 18 -4.452 -2.393 1.735 1.00 0.00 C ATOM 253 CD1 PHE A 18 -4.463 -3.076 0.512 1.00 0.00 C ATOM 254 CD2 PHE A 18 -5.613 -1.762 2.195 1.00 0.00 C ATOM 255 CE1 PHE A 18 -5.636 -3.123 -0.251 1.00 0.00 C ATOM 256 CE2 PHE A 18 -6.786 -1.811 1.431 1.00 0.00 C ATOM 257 CZ PHE A 18 -6.798 -2.490 0.209 1.00 0.00 C ATOM 0 H PHE A 18 -3.717 -0.202 0.868 1.00 0.00 H new ATOM 0 HA PHE A 18 -1.541 -0.936 2.826 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -2.669 -3.301 2.501 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.439 -2.185 3.612 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.568 -3.566 0.158 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.605 -1.237 3.139 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.645 -3.648 -1.195 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -7.682 -1.324 1.786 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.703 -2.527 -0.380 1.00 0.00 H new ATOM 267 N GLY A 19 -0.270 -2.106 1.018 1.00 0.00 N ATOM 268 CA GLY A 19 0.546 -2.563 -0.141 1.00 0.00 C ATOM 269 C GLY A 19 1.351 -3.802 0.257 1.00 0.00 C ATOM 270 O GLY A 19 0.942 -4.576 1.098 1.00 0.00 O ATOM 0 H GLY A 19 0.196 -2.161 1.924 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.102 -2.794 -0.987 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.218 -1.767 -0.462 1.00 0.00 H new ATOM 274 N LYS A 20 2.497 -3.996 -0.341 1.00 0.00 N ATOM 275 CA LYS A 20 3.326 -5.187 0.008 1.00 0.00 C ATOM 276 C LYS A 20 4.683 -5.115 -0.700 1.00 0.00 C ATOM 277 O LYS A 20 4.816 -4.517 -1.749 1.00 0.00 O ATOM 278 CB LYS A 20 2.523 -6.387 -0.494 1.00 0.00 C ATOM 279 CG LYS A 20 2.972 -7.649 0.246 1.00 0.00 C ATOM 280 CD LYS A 20 1.866 -8.703 0.178 1.00 0.00 C ATOM 281 CE LYS A 20 2.492 -10.100 0.120 1.00 0.00 C ATOM 282 NZ LYS A 20 2.089 -10.648 -1.205 1.00 0.00 N ATOM 0 H LYS A 20 2.894 -3.383 -1.054 1.00 0.00 H new ATOM 0 HA LYS A 20 3.530 -5.250 1.077 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.458 -6.218 -0.333 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.668 -6.511 -1.567 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.887 -8.038 -0.200 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.199 -7.412 1.285 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.216 -8.620 1.049 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.243 -8.535 -0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.577 -10.051 0.213 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.130 -10.729 0.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.481 -11.605 -1.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.051 -10.690 -1.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.453 -10.033 -1.960 1.00 0.00 H new ATOM 296 N CYS A 21 5.690 -5.723 -0.132 1.00 0.00 N ATOM 297 CA CYS A 21 7.038 -5.690 -0.773 1.00 0.00 C ATOM 298 C CYS A 21 7.215 -6.895 -1.701 1.00 0.00 C ATOM 299 O CYS A 21 6.741 -7.979 -1.424 1.00 0.00 O ATOM 300 CB CYS A 21 8.031 -5.759 0.389 1.00 0.00 C ATOM 301 SG CYS A 21 8.205 -4.121 1.138 1.00 0.00 S ATOM 0 H CYS A 21 5.639 -6.240 0.746 1.00 0.00 H new ATOM 0 HA CYS A 21 7.182 -4.798 -1.382 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.685 -6.476 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.999 -6.112 0.033 1.00 0.00 H new ATOM 306 N VAL A 22 7.896 -6.713 -2.799 1.00 0.00 N ATOM 307 CA VAL A 22 8.106 -7.848 -3.745 1.00 0.00 C ATOM 308 C VAL A 22 9.540 -7.825 -4.288 1.00 0.00 C ATOM 309 O VAL A 22 9.938 -6.907 -4.977 1.00 0.00 O ATOM 310 CB VAL A 22 7.103 -7.613 -4.874 1.00 0.00 C ATOM 311 CG1 VAL A 22 7.453 -8.508 -6.063 1.00 0.00 C ATOM 312 CG2 VAL A 22 5.693 -7.949 -4.381 1.00 0.00 C ATOM 0 H VAL A 22 8.316 -5.828 -3.083 1.00 0.00 H new ATOM 0 HA VAL A 22 7.962 -8.817 -3.267 1.00 0.00 H new ATOM 0 HB VAL A 22 7.142 -6.568 -5.182 1.00 0.00 H new ATOM 0 HG11 VAL A 22 6.737 -8.340 -6.868 1.00 0.00 H new ATOM 0 HG12 VAL A 22 8.457 -8.270 -6.414 1.00 0.00 H new ATOM 0 HG13 VAL A 22 7.415 -9.553 -5.756 1.00 0.00 H new ATOM 0 HG21 VAL A 22 4.977 -7.782 -5.185 1.00 0.00 H new ATOM 0 HG22 VAL A 22 5.655 -8.994 -4.073 1.00 0.00 H new ATOM 0 HG23 VAL A 22 5.442 -7.311 -3.534 1.00 0.00 H new ATOM 322 N ARG A 23 10.315 -8.830 -3.982 1.00 0.00 N ATOM 323 CA ARG A 23 11.721 -8.867 -4.481 1.00 0.00 C ATOM 324 C ARG A 23 12.473 -7.603 -4.047 1.00 0.00 C ATOM 325 O ARG A 23 13.036 -7.544 -2.973 1.00 0.00 O ATOM 326 CB ARG A 23 11.600 -8.928 -6.004 1.00 0.00 C ATOM 327 CG ARG A 23 11.509 -10.388 -6.451 1.00 0.00 C ATOM 328 CD ARG A 23 12.747 -10.749 -7.275 1.00 0.00 C ATOM 329 NE ARG A 23 13.424 -11.826 -6.499 1.00 0.00 N ATOM 330 CZ ARG A 23 14.614 -12.237 -6.848 1.00 0.00 C ATOM 331 NH1 ARG A 23 15.216 -11.711 -7.879 1.00 0.00 N ATOM 332 NH2 ARG A 23 15.203 -13.181 -6.162 1.00 0.00 N ATOM 0 H ARG A 23 10.037 -9.626 -3.409 1.00 0.00 H new ATOM 0 HA ARG A 23 12.278 -9.716 -4.084 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.716 -8.381 -6.331 1.00 0.00 H new ATOM 0 HB3 ARG A 23 12.462 -8.448 -6.467 1.00 0.00 H new ATOM 0 HG2 ARG A 23 11.435 -11.041 -5.582 1.00 0.00 H new ATOM 0 HG3 ARG A 23 10.607 -10.542 -7.044 1.00 0.00 H new ATOM 0 HD2 ARG A 23 12.471 -11.094 -8.272 1.00 0.00 H new ATOM 0 HD3 ARG A 23 13.400 -9.886 -7.406 1.00 0.00 H new ATOM 0 HE ARG A 23 12.957 -12.243 -5.694 1.00 0.00 H new ATOM 0 HH11 ARG A 23 14.758 -10.975 -8.417 1.00 0.00 H new ATOM 0 HH12 ARG A 23 16.145 -12.035 -8.147 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.734 -13.595 -5.357 1.00 0.00 H new ATOM 0 HH22 ARG A 23 16.132 -13.504 -6.432 1.00 0.00 H new ATOM 346 N GLY A 24 12.487 -6.591 -4.874 1.00 0.00 N ATOM 347 CA GLY A 24 13.203 -5.338 -4.505 1.00 0.00 C ATOM 348 C GLY A 24 12.293 -4.136 -4.764 1.00 0.00 C ATOM 349 O GLY A 24 12.750 -3.026 -4.947 1.00 0.00 O ATOM 0 H GLY A 24 12.034 -6.579 -5.788 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.494 -5.368 -3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 24 14.120 -5.246 -5.087 1.00 0.00 H new ATOM 353 N SER A 25 11.005 -4.348 -4.776 1.00 0.00 N ATOM 354 CA SER A 25 10.063 -3.218 -5.020 1.00 0.00 C ATOM 355 C SER A 25 8.817 -3.379 -4.145 1.00 0.00 C ATOM 356 O SER A 25 8.637 -4.386 -3.489 1.00 0.00 O ATOM 357 CB SER A 25 9.697 -3.318 -6.501 1.00 0.00 C ATOM 358 OG SER A 25 8.479 -2.623 -6.730 1.00 0.00 O ATOM 0 H SER A 25 10.564 -5.256 -4.627 1.00 0.00 H new ATOM 0 HA SER A 25 10.502 -2.251 -4.777 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.492 -2.894 -7.114 1.00 0.00 H new ATOM 0 HB3 SER A 25 9.593 -4.363 -6.792 1.00 0.00 H new ATOM 0 HG SER A 25 8.241 -2.683 -7.679 1.00 0.00 H new ATOM 364 N CYS A 26 7.957 -2.398 -4.123 1.00 0.00 N ATOM 365 CA CYS A 26 6.731 -2.507 -3.281 1.00 0.00 C ATOM 366 C CYS A 26 5.508 -1.966 -4.027 1.00 0.00 C ATOM 367 O CYS A 26 5.596 -1.018 -4.782 1.00 0.00 O ATOM 368 CB CYS A 26 7.021 -1.654 -2.048 1.00 0.00 C ATOM 369 SG CYS A 26 6.214 -2.387 -0.605 1.00 0.00 S ATOM 0 H CYS A 26 8.049 -1.529 -4.649 1.00 0.00 H new ATOM 0 HA CYS A 26 6.507 -3.542 -3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.096 -1.589 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.660 -0.637 -2.203 1.00 0.00 H new ATOM 374 N GLN A 27 4.365 -2.558 -3.811 1.00 0.00 N ATOM 375 CA GLN A 27 3.129 -2.080 -4.495 1.00 0.00 C ATOM 376 C GLN A 27 2.094 -1.648 -3.453 1.00 0.00 C ATOM 377 O GLN A 27 2.258 -1.880 -2.270 1.00 0.00 O ATOM 378 CB GLN A 27 2.619 -3.282 -5.289 1.00 0.00 C ATOM 379 CG GLN A 27 3.667 -3.694 -6.324 1.00 0.00 C ATOM 380 CD GLN A 27 3.468 -2.879 -7.603 1.00 0.00 C ATOM 381 OE1 GLN A 27 3.448 -1.665 -7.566 1.00 0.00 O ATOM 382 NE2 GLN A 27 3.321 -3.500 -8.741 1.00 0.00 N ATOM 0 H GLN A 27 4.233 -3.355 -3.188 1.00 0.00 H new ATOM 0 HA GLN A 27 3.317 -1.222 -5.140 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.411 -4.114 -4.616 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.681 -3.032 -5.785 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.669 -3.530 -5.928 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.580 -4.759 -6.541 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.338 -4.519 -8.772 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.189 -2.966 -9.600 1.00 0.00 H new ATOM 391 N CYS A 28 1.031 -1.022 -3.875 1.00 0.00 N ATOM 392 CA CYS A 28 -0.007 -0.579 -2.899 1.00 0.00 C ATOM 393 C CYS A 28 -1.388 -0.562 -3.558 1.00 0.00 C ATOM 394 O CYS A 28 -1.510 -0.486 -4.765 1.00 0.00 O ATOM 395 CB CYS A 28 0.411 0.834 -2.495 1.00 0.00 C ATOM 396 SG CYS A 28 1.986 0.764 -1.607 1.00 0.00 S ATOM 0 H CYS A 28 0.835 -0.798 -4.851 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.077 -1.247 -2.041 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.507 1.464 -3.380 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.355 1.285 -1.864 1.00 0.00 H new ATOM 401 N ARG A 29 -2.432 -0.633 -2.775 1.00 0.00 N ATOM 402 CA ARG A 29 -3.804 -0.620 -3.359 1.00 0.00 C ATOM 403 C ARG A 29 -4.668 0.436 -2.667 1.00 0.00 C ATOM 404 O ARG A 29 -4.381 0.867 -1.568 1.00 0.00 O ATOM 405 CB ARG A 29 -4.358 -2.021 -3.091 1.00 0.00 C ATOM 406 CG ARG A 29 -3.421 -3.066 -3.697 1.00 0.00 C ATOM 407 CD ARG A 29 -4.159 -4.402 -3.818 1.00 0.00 C ATOM 408 NE ARG A 29 -4.315 -4.623 -5.282 1.00 0.00 N ATOM 409 CZ ARG A 29 -5.184 -5.492 -5.725 1.00 0.00 C ATOM 410 NH1 ARG A 29 -5.920 -6.170 -4.888 1.00 0.00 N ATOM 411 NH2 ARG A 29 -5.314 -5.683 -7.010 1.00 0.00 N ATOM 0 H ARG A 29 -2.394 -0.699 -1.758 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.797 -0.376 -4.421 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -4.457 -2.185 -2.018 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.355 -2.118 -3.522 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.078 -2.737 -4.678 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.536 -3.182 -3.072 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.592 -5.210 -3.355 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -5.127 -4.365 -3.319 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.742 -4.095 -5.940 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.818 -6.022 -3.884 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.597 -6.848 -5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.738 -5.154 -7.665 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.992 -6.361 -7.359 1.00 0.00 H new ATOM 425 N ARG A 30 -5.727 0.857 -3.303 1.00 0.00 N ATOM 426 CA ARG A 30 -6.613 1.883 -2.683 1.00 0.00 C ATOM 427 C ARG A 30 -7.926 1.241 -2.230 1.00 0.00 C ATOM 428 O ARG A 30 -8.344 0.228 -2.754 1.00 0.00 O ATOM 429 CB ARG A 30 -6.871 2.905 -3.791 1.00 0.00 C ATOM 430 CG ARG A 30 -6.221 4.239 -3.421 1.00 0.00 C ATOM 431 CD ARG A 30 -7.310 5.287 -3.182 1.00 0.00 C ATOM 432 NE ARG A 30 -6.718 6.571 -3.652 1.00 0.00 N ATOM 433 CZ ARG A 30 -7.486 7.605 -3.874 1.00 0.00 C ATOM 434 NH1 ARG A 30 -8.775 7.519 -3.688 1.00 0.00 N ATOM 435 NH2 ARG A 30 -6.961 8.727 -4.286 1.00 0.00 N ATOM 0 H ARG A 30 -6.017 0.534 -4.226 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.162 2.341 -1.803 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.467 2.542 -4.736 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.943 3.039 -3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.610 4.122 -2.526 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -5.556 4.566 -4.220 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.218 5.046 -3.734 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.582 5.340 -2.128 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.711 6.643 -3.801 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.187 6.642 -3.368 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.371 8.328 -3.862 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -5.954 8.795 -4.434 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.558 9.536 -4.460 1.00 0.00 H new ATOM 449 N THR A 31 -8.580 1.820 -1.260 1.00 0.00 N ATOM 450 CA THR A 31 -9.865 1.239 -0.777 1.00 0.00 C ATOM 451 C THR A 31 -11.006 1.623 -1.725 1.00 0.00 C ATOM 452 O THR A 31 -10.785 2.162 -2.790 1.00 0.00 O ATOM 453 CB THR A 31 -10.086 1.853 0.605 1.00 0.00 C ATOM 454 OG1 THR A 31 -10.323 3.248 0.469 1.00 0.00 O ATOM 455 CG2 THR A 31 -8.847 1.626 1.472 1.00 0.00 C ATOM 0 H THR A 31 -8.280 2.669 -0.781 1.00 0.00 H new ATOM 0 HA THR A 31 -9.837 0.150 -0.737 1.00 0.00 H new ATOM 0 HB THR A 31 -10.947 1.382 1.078 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.467 3.643 1.354 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.007 2.065 2.457 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.667 0.556 1.576 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.983 2.095 1.002 1.00 0.00 H new ATOM 463 N SER A 32 -12.224 1.350 -1.342 1.00 0.00 N ATOM 464 CA SER A 32 -13.377 1.701 -2.221 1.00 0.00 C ATOM 465 C SER A 32 -14.101 2.936 -1.676 1.00 0.00 C ATOM 466 O SER A 32 -13.572 3.667 -0.864 1.00 0.00 O ATOM 467 CB SER A 32 -14.295 0.479 -2.178 1.00 0.00 C ATOM 468 OG SER A 32 -13.890 -0.448 -3.177 1.00 0.00 O ATOM 0 H SER A 32 -12.471 0.900 -0.460 1.00 0.00 H new ATOM 0 HA SER A 32 -13.064 1.939 -3.237 1.00 0.00 H new ATOM 0 HB2 SER A 32 -14.253 0.012 -1.194 1.00 0.00 H new ATOM 0 HB3 SER A 32 -15.329 0.781 -2.343 1.00 0.00 H new ATOM 0 HG SER A 32 -14.475 -1.233 -3.151 1.00 0.00 H new ATOM 474 N GLY A 33 -15.306 3.173 -2.116 1.00 0.00 N ATOM 475 CA GLY A 33 -16.062 4.360 -1.623 1.00 0.00 C ATOM 476 C GLY A 33 -15.625 5.602 -2.402 1.00 0.00 C ATOM 477 O GLY A 33 -14.778 5.468 -3.269 1.00 0.00 O ATOM 478 OXT GLY A 33 -16.148 6.668 -2.117 1.00 0.00 O ATOM 0 H GLY A 33 -15.801 2.596 -2.796 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -17.133 4.199 -1.745 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.881 4.503 -0.558 1.00 0.00 H new TER 482 GLY A 33