USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=6 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.202 (180deg=-0.202) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 150:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0283 USER MOD Single : A 20 SER OG : rot 169:sc= 0.878 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc= -0.0151 (180deg=-0.142) USER MOD Single : A 29 ASN : amide:sc= -0.485 X(o=-0.49,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.061 4.450 -1.469 1.00 0.00 N ATOM 2 CA GLY A 1 -6.442 5.655 -0.973 1.00 0.00 C ATOM 3 C GLY A 1 -6.384 5.695 0.539 1.00 0.00 C ATOM 4 O GLY A 1 -5.705 6.536 1.118 1.00 0.00 O ATOM 0 H2 GLY A 1 -7.077 4.470 -2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.432 5.733 -1.375 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.997 6.521 -1.335 1.00 0.00 H new ATOM 8 N LEU A 2 -7.071 4.776 1.175 1.00 0.00 N ATOM 9 CA LEU A 2 -7.114 4.722 2.621 1.00 0.00 C ATOM 10 C LEU A 2 -6.189 3.630 3.138 1.00 0.00 C ATOM 11 O LEU A 2 -6.048 2.582 2.505 1.00 0.00 O ATOM 12 CB LEU A 2 -8.544 4.473 3.147 1.00 0.00 C ATOM 13 CG LEU A 2 -9.584 5.601 3.000 1.00 0.00 C ATOM 14 CD1 LEU A 2 -9.968 5.861 1.553 1.00 0.00 C ATOM 15 CD2 LEU A 2 -10.808 5.282 3.829 1.00 0.00 C ATOM 0 H LEU A 2 -7.614 4.048 0.710 1.00 0.00 H new ATOM 0 HA LEU A 2 -6.781 5.693 2.988 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -8.936 3.591 2.640 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.470 4.225 4.206 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.124 6.518 3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.703 6.665 1.510 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.082 6.149 0.988 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -10.395 4.956 1.122 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.539 6.083 3.721 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.244 4.343 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.524 5.189 4.877 1.00 0.00 H new ATOM 27 N PRO A 3 -5.529 3.857 4.274 1.00 0.00 N ATOM 28 CA PRO A 3 -4.643 2.866 4.875 1.00 0.00 C ATOM 29 C PRO A 3 -5.446 1.722 5.510 1.00 0.00 C ATOM 30 O PRO A 3 -5.835 1.782 6.671 1.00 0.00 O ATOM 31 CB PRO A 3 -3.870 3.659 5.934 1.00 0.00 C ATOM 32 CG PRO A 3 -4.777 4.794 6.294 1.00 0.00 C ATOM 33 CD PRO A 3 -5.594 5.103 5.069 1.00 0.00 C ATOM 0 HA PRO A 3 -3.985 2.391 4.147 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -3.643 3.042 6.803 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -2.919 4.020 5.543 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -5.422 4.523 7.130 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -4.201 5.666 6.604 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -6.621 5.358 5.328 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -5.184 5.950 4.519 1.00 0.00 H new ATOM 41 N ILE A 4 -5.767 0.730 4.707 1.00 0.00 N ATOM 42 CA ILE A 4 -6.605 -0.384 5.151 1.00 0.00 C ATOM 43 C ILE A 4 -5.866 -1.720 4.946 1.00 0.00 C ATOM 44 O ILE A 4 -6.266 -2.773 5.465 1.00 0.00 O ATOM 45 CB ILE A 4 -7.936 -0.411 4.315 1.00 0.00 C ATOM 46 CG1 ILE A 4 -8.639 0.960 4.302 1.00 0.00 C ATOM 47 CG2 ILE A 4 -8.897 -1.476 4.812 1.00 0.00 C ATOM 48 CD1 ILE A 4 -9.058 1.472 5.666 1.00 0.00 C ATOM 0 H ILE A 4 -5.462 0.665 3.736 1.00 0.00 H new ATOM 0 HA ILE A 4 -6.830 -0.250 6.209 1.00 0.00 H new ATOM 0 HB ILE A 4 -7.645 -0.658 3.294 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.972 1.690 3.844 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -9.523 0.894 3.667 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -9.803 -1.460 4.206 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -8.426 -2.456 4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -9.153 -1.278 5.853 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -9.544 2.442 5.557 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.753 0.767 6.121 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.179 1.576 6.301 1.00 0.00 H new ATOM 60 N CYS A 5 -4.792 -1.674 4.216 1.00 0.00 N ATOM 61 CA CYS A 5 -4.068 -2.873 3.844 1.00 0.00 C ATOM 62 C CYS A 5 -3.157 -3.318 4.969 1.00 0.00 C ATOM 63 O CYS A 5 -2.997 -4.515 5.214 1.00 0.00 O ATOM 64 CB CYS A 5 -3.260 -2.598 2.588 1.00 0.00 C ATOM 65 SG CYS A 5 -4.214 -1.689 1.342 1.00 0.00 S ATOM 0 H CYS A 5 -4.386 -0.810 3.857 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.780 -3.675 3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.370 -2.026 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.919 -3.542 2.164 1.00 0.00 H new ATOM 70 N GLY A 6 -2.573 -2.352 5.660 1.00 0.00 N ATOM 71 CA GLY A 6 -1.677 -2.659 6.744 1.00 0.00 C ATOM 72 C GLY A 6 -0.320 -3.019 6.216 1.00 0.00 C ATOM 73 O GLY A 6 0.433 -3.758 6.845 1.00 0.00 O ATOM 0 H GLY A 6 -2.707 -1.356 5.485 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.598 -1.802 7.413 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.077 -3.486 7.331 1.00 0.00 H new ATOM 77 N GLU A 7 -0.011 -2.488 5.056 1.00 0.00 N ATOM 78 CA GLU A 7 1.233 -2.761 4.398 1.00 0.00 C ATOM 79 C GLU A 7 1.955 -1.510 4.036 1.00 0.00 C ATOM 80 O GLU A 7 1.360 -0.422 3.923 1.00 0.00 O ATOM 81 CB GLU A 7 1.046 -3.619 3.153 1.00 0.00 C ATOM 82 CG GLU A 7 0.907 -5.087 3.441 1.00 0.00 C ATOM 83 CD GLU A 7 2.117 -5.620 4.156 1.00 0.00 C ATOM 84 OE1 GLU A 7 3.247 -5.465 3.632 1.00 0.00 O ATOM 85 OE2 GLU A 7 1.971 -6.211 5.245 1.00 0.00 O ATOM 0 H GLU A 7 -0.623 -1.852 4.544 1.00 0.00 H new ATOM 0 HA GLU A 7 1.836 -3.318 5.115 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.159 -3.278 2.618 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.897 -3.468 2.488 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.018 -5.258 4.048 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.765 -5.631 2.507 1.00 0.00 H new ATOM 92 N THR A 8 3.214 -1.666 3.831 1.00 0.00 N ATOM 93 CA THR A 8 4.068 -0.597 3.462 1.00 0.00 C ATOM 94 C THR A 8 4.523 -0.801 2.027 1.00 0.00 C ATOM 95 O THR A 8 4.216 -1.831 1.408 1.00 0.00 O ATOM 96 CB THR A 8 5.303 -0.553 4.392 1.00 0.00 C ATOM 97 OG1 THR A 8 5.937 -1.848 4.410 1.00 0.00 O ATOM 98 CG2 THR A 8 4.911 -0.155 5.811 1.00 0.00 C ATOM 0 H THR A 8 3.690 -2.564 3.918 1.00 0.00 H new ATOM 0 HA THR A 8 3.526 0.344 3.553 1.00 0.00 H new ATOM 0 HB THR A 8 5.996 0.196 4.008 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.721 -1.820 4.998 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.800 -0.133 6.441 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.451 0.833 5.798 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.202 -0.880 6.210 1.00 0.00 H new ATOM 106 N CYS A 9 5.216 0.160 1.510 1.00 0.00 N ATOM 107 CA CYS A 9 5.817 0.075 0.216 1.00 0.00 C ATOM 108 C CYS A 9 7.283 0.405 0.327 1.00 0.00 C ATOM 109 O CYS A 9 7.724 1.484 -0.070 1.00 0.00 O ATOM 110 CB CYS A 9 5.171 1.015 -0.790 1.00 0.00 C ATOM 111 SG CYS A 9 3.532 0.565 -1.394 1.00 0.00 S ATOM 0 H CYS A 9 5.385 1.047 1.985 1.00 0.00 H new ATOM 0 HA CYS A 9 5.672 -0.943 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 9 5.105 2.004 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.837 1.102 -1.649 1.00 0.00 H new ATOM 116 N LEU A 10 8.015 -0.479 0.936 1.00 0.00 N ATOM 117 CA LEU A 10 9.442 -0.322 1.068 1.00 0.00 C ATOM 118 C LEU A 10 10.098 -0.875 -0.180 1.00 0.00 C ATOM 119 O LEU A 10 11.141 -0.391 -0.632 1.00 0.00 O ATOM 120 CB LEU A 10 9.945 -1.043 2.324 1.00 0.00 C ATOM 121 CG LEU A 10 9.309 -0.600 3.652 1.00 0.00 C ATOM 122 CD1 LEU A 10 9.862 -1.411 4.811 1.00 0.00 C ATOM 123 CD2 LEU A 10 9.528 0.891 3.892 1.00 0.00 C ATOM 0 H LEU A 10 7.645 -1.331 1.357 1.00 0.00 H new ATOM 0 HA LEU A 10 9.697 0.732 1.176 1.00 0.00 H new ATOM 0 HB2 LEU A 10 9.772 -2.112 2.200 1.00 0.00 H new ATOM 0 HB3 LEU A 10 11.023 -0.900 2.394 1.00 0.00 H new ATOM 0 HG LEU A 10 8.236 -0.781 3.586 1.00 0.00 H new ATOM 0 HD11 LEU A 10 9.398 -1.081 5.740 1.00 0.00 H new ATOM 0 HD12 LEU A 10 9.645 -2.467 4.652 1.00 0.00 H new ATOM 0 HD13 LEU A 10 10.941 -1.268 4.873 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.069 1.179 4.838 1.00 0.00 H new ATOM 0 HD22 LEU A 10 10.597 1.100 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 10 9.075 1.461 3.080 1.00 0.00 H new ATOM 135 N LEU A 11 9.481 -1.911 -0.734 1.00 0.00 N ATOM 136 CA LEU A 11 9.909 -2.468 -1.990 1.00 0.00 C ATOM 137 C LEU A 11 9.361 -1.611 -3.125 1.00 0.00 C ATOM 138 O LEU A 11 9.972 -1.481 -4.180 1.00 0.00 O ATOM 139 CB LEU A 11 9.404 -3.912 -2.133 1.00 0.00 C ATOM 140 CG LEU A 11 9.906 -4.952 -1.106 1.00 0.00 C ATOM 141 CD1 LEU A 11 11.423 -5.000 -1.039 1.00 0.00 C ATOM 142 CD2 LEU A 11 9.295 -4.769 0.280 1.00 0.00 C ATOM 0 H LEU A 11 8.675 -2.380 -0.320 1.00 0.00 H new ATOM 0 HA LEU A 11 10.998 -2.478 -2.029 1.00 0.00 H new ATOM 0 HB2 LEU A 11 8.315 -3.893 -2.087 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.675 -4.265 -3.128 1.00 0.00 H new ATOM 0 HG LEU A 11 9.559 -5.918 -1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.731 -5.744 -0.305 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.822 -5.268 -2.017 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.805 -4.022 -0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.688 -5.530 0.954 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.549 -3.780 0.662 1.00 0.00 H new ATOM 0 HD23 LEU A 11 8.211 -4.866 0.216 1.00 0.00 H new ATOM 154 N GLY A 12 8.199 -1.025 -2.885 1.00 0.00 N ATOM 155 CA GLY A 12 7.624 -0.096 -3.828 1.00 0.00 C ATOM 156 C GLY A 12 6.379 -0.649 -4.445 1.00 0.00 C ATOM 157 O GLY A 12 5.855 -0.102 -5.416 1.00 0.00 O ATOM 0 H GLY A 12 7.641 -1.180 -2.045 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.396 0.843 -3.324 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.350 0.129 -4.609 1.00 0.00 H new ATOM 161 N LYS A 13 5.913 -1.743 -3.901 1.00 0.00 N ATOM 162 CA LYS A 13 4.751 -2.405 -4.403 1.00 0.00 C ATOM 163 C LYS A 13 3.893 -2.939 -3.272 1.00 0.00 C ATOM 164 O LYS A 13 4.369 -3.080 -2.138 1.00 0.00 O ATOM 165 CB LYS A 13 5.159 -3.550 -5.315 1.00 0.00 C ATOM 166 CG LYS A 13 6.129 -4.548 -4.686 1.00 0.00 C ATOM 167 CD LYS A 13 6.418 -5.718 -5.616 1.00 0.00 C ATOM 168 CE LYS A 13 5.178 -6.577 -5.853 1.00 0.00 C ATOM 169 NZ LYS A 13 5.446 -7.714 -6.760 1.00 0.00 N ATOM 0 H LYS A 13 6.336 -2.198 -3.092 1.00 0.00 H new ATOM 0 HA LYS A 13 4.166 -1.678 -4.966 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.262 -4.084 -5.630 1.00 0.00 H new ATOM 0 HB3 LYS A 13 5.616 -3.136 -6.214 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.062 -4.042 -4.438 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.711 -4.921 -3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.786 -5.341 -6.570 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.210 -6.334 -5.190 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.813 -6.955 -4.898 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.386 -5.958 -6.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 4.575 -8.267 -6.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.769 -7.355 -7.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.183 -8.321 -6.348 1.00 0.00 H new ATOM 183 N CYS A 14 2.659 -3.234 -3.591 1.00 0.00 N ATOM 184 CA CYS A 14 1.727 -3.841 -2.675 1.00 0.00 C ATOM 185 C CYS A 14 1.592 -5.318 -2.961 1.00 0.00 C ATOM 186 O CYS A 14 1.620 -5.745 -4.118 1.00 0.00 O ATOM 187 CB CYS A 14 0.348 -3.195 -2.783 1.00 0.00 C ATOM 188 SG CYS A 14 0.254 -1.514 -2.138 1.00 0.00 S ATOM 0 H CYS A 14 2.265 -3.055 -4.515 1.00 0.00 H new ATOM 0 HA CYS A 14 2.116 -3.691 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.047 -3.186 -3.830 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.372 -3.816 -2.250 1.00 0.00 H new ATOM 193 N TYR A 15 1.476 -6.097 -1.919 1.00 0.00 N ATOM 194 CA TYR A 15 1.245 -7.523 -2.057 1.00 0.00 C ATOM 195 C TYR A 15 -0.200 -7.836 -1.715 1.00 0.00 C ATOM 196 O TYR A 15 -0.687 -8.955 -1.926 1.00 0.00 O ATOM 197 CB TYR A 15 2.190 -8.317 -1.146 1.00 0.00 C ATOM 198 CG TYR A 15 3.648 -8.200 -1.530 1.00 0.00 C ATOM 199 CD1 TYR A 15 4.222 -9.115 -2.394 1.00 0.00 C ATOM 200 CD2 TYR A 15 4.444 -7.174 -1.039 1.00 0.00 C ATOM 201 CE1 TYR A 15 5.542 -9.017 -2.759 1.00 0.00 C ATOM 202 CE2 TYR A 15 5.768 -7.069 -1.399 1.00 0.00 C ATOM 203 CZ TYR A 15 6.309 -7.994 -2.261 1.00 0.00 C ATOM 204 OH TYR A 15 7.618 -7.898 -2.622 1.00 0.00 O ATOM 0 H TYR A 15 1.537 -5.771 -0.954 1.00 0.00 H new ATOM 0 HA TYR A 15 1.445 -7.815 -3.088 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.065 -7.972 -0.120 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.902 -9.368 -1.166 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.621 -9.921 -2.789 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.017 -6.447 -0.364 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.974 -9.741 -3.434 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.377 -6.267 -1.008 1.00 0.00 H new ATOM 0 HH TYR A 15 7.892 -6.957 -2.612 1.00 0.00 H new ATOM 214 N THR A 16 -0.882 -6.837 -1.215 1.00 0.00 N ATOM 215 CA THR A 16 -2.238 -6.959 -0.785 1.00 0.00 C ATOM 216 C THR A 16 -3.188 -6.720 -1.971 1.00 0.00 C ATOM 217 O THR A 16 -3.136 -5.661 -2.613 1.00 0.00 O ATOM 218 CB THR A 16 -2.496 -5.909 0.297 1.00 0.00 C ATOM 219 OG1 THR A 16 -1.350 -5.868 1.157 1.00 0.00 O ATOM 220 CG2 THR A 16 -3.717 -6.277 1.127 1.00 0.00 C ATOM 0 H THR A 16 -0.496 -5.900 -1.096 1.00 0.00 H new ATOM 0 HA THR A 16 -2.414 -7.960 -0.391 1.00 0.00 H new ATOM 0 HB THR A 16 -2.674 -4.942 -0.174 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.492 -5.199 1.859 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.881 -5.516 1.890 1.00 0.00 H new ATOM 0 HG22 THR A 16 -4.592 -6.337 0.480 1.00 0.00 H new ATOM 0 HG23 THR A 16 -3.554 -7.242 1.606 1.00 0.00 H new ATOM 228 N PRO A 17 -4.028 -7.711 -2.306 1.00 0.00 N ATOM 229 CA PRO A 17 -4.989 -7.580 -3.385 1.00 0.00 C ATOM 230 C PRO A 17 -6.061 -6.558 -3.055 1.00 0.00 C ATOM 231 O PRO A 17 -6.659 -6.597 -1.968 1.00 0.00 O ATOM 232 CB PRO A 17 -5.600 -8.972 -3.516 1.00 0.00 C ATOM 233 CG PRO A 17 -5.332 -9.654 -2.225 1.00 0.00 C ATOM 234 CD PRO A 17 -4.094 -9.033 -1.661 1.00 0.00 C ATOM 0 HA PRO A 17 -4.521 -7.234 -4.306 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.671 -8.912 -3.712 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -5.154 -9.518 -4.347 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.172 -9.533 -1.541 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.195 -10.725 -2.374 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.151 -8.945 -0.576 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.211 -9.631 -1.886 1.00 0.00 H new ATOM 242 N GLY A 18 -6.286 -5.648 -3.965 1.00 0.00 N ATOM 243 CA GLY A 18 -7.276 -4.623 -3.769 1.00 0.00 C ATOM 244 C GLY A 18 -6.661 -3.344 -3.266 1.00 0.00 C ATOM 245 O GLY A 18 -7.368 -2.390 -2.946 1.00 0.00 O ATOM 0 H GLY A 18 -5.793 -5.596 -4.856 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -7.794 -4.433 -4.709 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.025 -4.971 -3.057 1.00 0.00 H new ATOM 249 N CYS A 19 -5.358 -3.335 -3.184 1.00 0.00 N ATOM 250 CA CYS A 19 -4.622 -2.187 -2.724 1.00 0.00 C ATOM 251 C CYS A 19 -3.717 -1.652 -3.825 1.00 0.00 C ATOM 252 O CYS A 19 -3.259 -2.408 -4.696 1.00 0.00 O ATOM 253 CB CYS A 19 -3.784 -2.558 -1.505 1.00 0.00 C ATOM 254 SG CYS A 19 -4.739 -3.072 -0.042 1.00 0.00 S ATOM 0 H CYS A 19 -4.772 -4.131 -3.437 1.00 0.00 H new ATOM 0 HA CYS A 19 -5.335 -1.410 -2.449 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.107 -3.367 -1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.165 -1.702 -1.234 1.00 0.00 H new ATOM 259 N SER A 20 -3.464 -0.377 -3.785 1.00 0.00 N ATOM 260 CA SER A 20 -2.613 0.272 -4.721 1.00 0.00 C ATOM 261 C SER A 20 -1.533 0.989 -3.903 1.00 0.00 C ATOM 262 O SER A 20 -1.806 1.516 -2.814 1.00 0.00 O ATOM 263 CB SER A 20 -3.439 1.245 -5.588 1.00 0.00 C ATOM 264 OG SER A 20 -2.707 1.743 -6.719 1.00 0.00 O ATOM 0 H SER A 20 -3.856 0.249 -3.082 1.00 0.00 H new ATOM 0 HA SER A 20 -2.143 -0.430 -5.410 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.338 0.738 -5.938 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.765 2.084 -4.974 1.00 0.00 H new ATOM 0 HG SER A 20 -3.320 2.208 -7.326 1.00 0.00 H new ATOM 270 N CYS A 21 -0.334 0.975 -4.386 1.00 0.00 N ATOM 271 CA CYS A 21 0.782 1.497 -3.643 1.00 0.00 C ATOM 272 C CYS A 21 0.953 3.000 -3.808 1.00 0.00 C ATOM 273 O CYS A 21 0.805 3.543 -4.911 1.00 0.00 O ATOM 274 CB CYS A 21 2.060 0.765 -4.060 1.00 0.00 C ATOM 275 SG CYS A 21 3.576 1.369 -3.256 1.00 0.00 S ATOM 0 H CYS A 21 -0.093 0.603 -5.305 1.00 0.00 H new ATOM 0 HA CYS A 21 0.580 1.324 -2.586 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.944 -0.296 -3.837 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.177 0.853 -5.140 1.00 0.00 H new ATOM 280 N ARG A 22 1.219 3.670 -2.697 1.00 0.00 N ATOM 281 CA ARG A 22 1.599 5.069 -2.680 1.00 0.00 C ATOM 282 C ARG A 22 2.797 5.131 -1.782 1.00 0.00 C ATOM 283 O ARG A 22 2.656 5.388 -0.578 1.00 0.00 O ATOM 284 CB ARG A 22 0.523 5.997 -2.083 1.00 0.00 C ATOM 285 CG ARG A 22 -0.854 5.884 -2.672 1.00 0.00 C ATOM 286 CD ARG A 22 -0.880 6.207 -4.134 1.00 0.00 C ATOM 287 NE ARG A 22 -2.227 6.066 -4.638 1.00 0.00 N ATOM 288 CZ ARG A 22 -2.648 5.105 -5.441 1.00 0.00 C ATOM 289 NH1 ARG A 22 -1.789 4.222 -5.951 1.00 0.00 N ATOM 290 NH2 ARG A 22 -3.933 5.027 -5.729 1.00 0.00 N ATOM 0 H ARG A 22 1.175 3.248 -1.769 1.00 0.00 H new ATOM 0 HA ARG A 22 1.768 5.406 -3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.455 5.798 -1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.860 7.028 -2.195 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.229 4.872 -2.520 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.529 6.557 -2.142 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.524 7.224 -4.298 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.207 5.542 -4.676 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.910 6.767 -4.350 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.797 4.285 -5.722 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.124 3.484 -6.570 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.586 5.703 -5.333 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -4.273 4.291 -6.347 1.00 0.00 H new ATOM 304 N ARG A 23 3.961 4.814 -2.333 1.00 0.00 N ATOM 305 CA ARG A 23 5.179 4.691 -1.538 1.00 0.00 C ATOM 306 C ARG A 23 5.397 5.894 -0.617 1.00 0.00 C ATOM 307 O ARG A 23 5.132 7.040 -1.010 1.00 0.00 O ATOM 308 CB ARG A 23 6.415 4.372 -2.398 1.00 0.00 C ATOM 309 CG ARG A 23 6.825 5.431 -3.405 1.00 0.00 C ATOM 310 CD ARG A 23 8.071 4.976 -4.145 1.00 0.00 C ATOM 311 NE ARG A 23 8.612 6.000 -5.036 1.00 0.00 N ATOM 312 CZ ARG A 23 9.830 5.960 -5.596 1.00 0.00 C ATOM 313 NH1 ARG A 23 10.650 4.927 -5.359 1.00 0.00 N ATOM 314 NH2 ARG A 23 10.229 6.954 -6.381 1.00 0.00 N ATOM 0 H ARG A 23 4.089 4.637 -3.329 1.00 0.00 H new ATOM 0 HA ARG A 23 5.035 3.829 -0.886 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.258 4.189 -1.731 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.227 3.443 -2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.014 5.608 -4.112 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.017 6.376 -2.896 1.00 0.00 H new ATOM 0 HD2 ARG A 23 8.834 4.693 -3.420 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.836 4.084 -4.726 1.00 0.00 H new ATOM 0 HE ARG A 23 8.020 6.804 -5.247 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.349 4.166 -4.750 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.575 4.902 -5.787 1.00 0.00 H new ATOM 0 HH21 ARG A 23 9.610 7.745 -6.557 1.00 0.00 H new ATOM 0 HH22 ARG A 23 11.155 6.926 -6.808 1.00 0.00 H new ATOM 328 N PRO A 24 5.839 5.651 0.628 1.00 0.00 N ATOM 329 CA PRO A 24 6.220 4.318 1.128 1.00 0.00 C ATOM 330 C PRO A 24 5.086 3.518 1.838 1.00 0.00 C ATOM 331 O PRO A 24 5.378 2.616 2.630 1.00 0.00 O ATOM 332 CB PRO A 24 7.290 4.685 2.143 1.00 0.00 C ATOM 333 CG PRO A 24 6.778 5.945 2.762 1.00 0.00 C ATOM 334 CD PRO A 24 6.024 6.677 1.673 1.00 0.00 C ATOM 0 HA PRO A 24 6.514 3.659 0.311 1.00 0.00 H new ATOM 0 HB2 PRO A 24 7.422 3.899 2.887 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.258 4.838 1.666 1.00 0.00 H new ATOM 0 HG2 PRO A 24 6.125 5.726 3.607 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.599 6.553 3.143 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.069 7.058 2.034 1.00 0.00 H new ATOM 0 HD3 PRO A 24 6.588 7.532 1.300 1.00 0.00 H new ATOM 342 N VAL A 25 3.823 3.789 1.546 1.00 0.00 N ATOM 343 CA VAL A 25 2.729 3.064 2.224 1.00 0.00 C ATOM 344 C VAL A 25 1.764 2.444 1.180 1.00 0.00 C ATOM 345 O VAL A 25 1.656 2.933 0.061 1.00 0.00 O ATOM 346 CB VAL A 25 1.936 3.998 3.210 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.930 3.218 4.055 1.00 0.00 C ATOM 348 CG2 VAL A 25 2.878 4.784 4.114 1.00 0.00 C ATOM 0 H VAL A 25 3.522 4.485 0.864 1.00 0.00 H new ATOM 0 HA VAL A 25 3.179 2.265 2.813 1.00 0.00 H new ATOM 0 HB VAL A 25 1.381 4.702 2.589 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.406 3.903 4.721 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.210 2.725 3.401 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.456 2.468 4.646 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.296 5.419 4.782 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.479 4.091 4.703 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.534 5.405 3.504 1.00 0.00 H new ATOM 358 N CYS A 26 1.104 1.370 1.533 1.00 0.00 N ATOM 359 CA CYS A 26 0.169 0.731 0.639 1.00 0.00 C ATOM 360 C CYS A 26 -1.229 1.180 1.039 1.00 0.00 C ATOM 361 O CYS A 26 -1.502 1.309 2.229 1.00 0.00 O ATOM 362 CB CYS A 26 0.313 -0.781 0.773 1.00 0.00 C ATOM 363 SG CYS A 26 -0.698 -1.749 -0.371 1.00 0.00 S ATOM 0 H CYS A 26 1.198 0.916 2.441 1.00 0.00 H new ATOM 0 HA CYS A 26 0.358 1.003 -0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 26 1.360 -1.046 0.623 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.055 -1.066 1.793 1.00 0.00 H new ATOM 368 N TYR A 27 -2.101 1.453 0.085 1.00 0.00 N ATOM 369 CA TYR A 27 -3.427 1.964 0.408 1.00 0.00 C ATOM 370 C TYR A 27 -4.520 1.223 -0.344 1.00 0.00 C ATOM 371 O TYR A 27 -4.304 0.723 -1.433 1.00 0.00 O ATOM 372 CB TYR A 27 -3.521 3.467 0.108 1.00 0.00 C ATOM 373 CG TYR A 27 -2.629 4.347 0.964 1.00 0.00 C ATOM 374 CD1 TYR A 27 -3.077 4.855 2.167 1.00 0.00 C ATOM 375 CD2 TYR A 27 -1.350 4.676 0.562 1.00 0.00 C ATOM 376 CE1 TYR A 27 -2.283 5.664 2.942 1.00 0.00 C ATOM 377 CE2 TYR A 27 -0.546 5.483 1.332 1.00 0.00 C ATOM 378 CZ TYR A 27 -1.018 5.977 2.518 1.00 0.00 C ATOM 379 OH TYR A 27 -0.219 6.783 3.284 1.00 0.00 O ATOM 0 H TYR A 27 -1.921 1.332 -0.912 1.00 0.00 H new ATOM 0 HA TYR A 27 -3.578 1.800 1.475 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.269 3.630 -0.940 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.555 3.785 0.240 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.073 4.611 2.506 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.974 4.292 -0.375 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.653 6.051 3.880 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.453 5.726 1.002 1.00 0.00 H new ATOM 0 HH TYR A 27 0.646 6.904 2.839 1.00 0.00 H new ATOM 389 N LYS A 28 -5.685 1.161 0.253 1.00 0.00 N ATOM 390 CA LYS A 28 -6.835 0.529 -0.334 1.00 0.00 C ATOM 391 C LYS A 28 -7.862 1.611 -0.580 1.00 0.00 C ATOM 392 O LYS A 28 -8.483 2.132 0.373 1.00 0.00 O ATOM 393 CB LYS A 28 -7.395 -0.524 0.614 1.00 0.00 C ATOM 394 CG LYS A 28 -8.537 -1.347 0.053 1.00 0.00 C ATOM 395 CD LYS A 28 -9.064 -2.316 1.094 1.00 0.00 C ATOM 396 CE LYS A 28 -10.188 -3.185 0.550 1.00 0.00 C ATOM 397 NZ LYS A 28 -9.733 -4.068 -0.542 1.00 0.00 N ATOM 0 H LYS A 28 -5.861 1.556 1.177 1.00 0.00 H new ATOM 0 HA LYS A 28 -6.570 0.030 -1.266 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.588 -1.198 0.902 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.736 -0.029 1.523 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -9.340 -0.687 -0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.198 -1.898 -0.824 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.250 -2.952 1.441 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -9.424 -1.758 1.959 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.599 -3.791 1.357 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.994 -2.548 0.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.473 -4.767 -0.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -9.540 -3.499 -1.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.865 -4.561 -0.251 1.00 0.00 H new ATOM 411 N ASN A 29 -7.988 1.991 -1.835 1.00 0.00 N ATOM 412 CA ASN A 29 -8.861 3.087 -2.292 1.00 0.00 C ATOM 413 C ASN A 29 -8.341 4.419 -1.786 1.00 0.00 C ATOM 414 O ASN A 29 -9.063 5.405 -1.733 1.00 0.00 O ATOM 415 CB ASN A 29 -10.356 2.896 -1.906 1.00 0.00 C ATOM 416 CG ASN A 29 -10.984 1.673 -2.542 1.00 0.00 C ATOM 417 OD1 ASN A 29 -11.449 1.720 -3.683 1.00 0.00 O ATOM 418 ND2 ASN A 29 -11.057 0.592 -1.806 1.00 0.00 N ATOM 0 H ASN A 29 -7.478 1.543 -2.596 1.00 0.00 H new ATOM 0 HA ASN A 29 -8.830 3.073 -3.381 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.438 2.816 -0.822 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.918 3.781 -2.204 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.509 -0.245 -2.173 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -10.662 0.588 -0.866 1.00 0.00 H new TER 425 ASN A 29