USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -1.2! C(o=-1.2!,f=-8.1!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.254 USER MOD Single : A 12 LYS NZ :NH3+ 161:sc= 2.01 (180deg=1.54) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot -127:sc= 0.176 USER MOD Single : A 18 SER OG : rot -97:sc= 1.34 USER MOD Single : A 22 THR OG1 : rot 105:sc= 0.809 USER MOD Single : A 29 SER OG : rot -155:sc= 0.649 USER MOD Single : A 33 ASN : amide:sc= -0.374 X(o=-0.37,f=-0.25) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc=0.000247 USER MOD Single : A 40 ASN : amide:sc= -5.83! C(o=-5.8!,f=-14!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 3 -7.162 -2.783 9.605 1.00 0.00 N ATOM 40 CA ILE A 3 -6.012 -2.326 8.852 1.00 0.00 C ATOM 41 C ILE A 3 -6.509 -1.747 7.515 1.00 0.00 C ATOM 42 O ILE A 3 -7.010 -2.457 6.644 1.00 0.00 O ATOM 43 CB ILE A 3 -4.893 -3.420 8.669 1.00 0.00 C ATOM 44 CG1 ILE A 3 -3.648 -2.828 7.991 1.00 0.00 C ATOM 45 CG2 ILE A 3 -5.382 -4.653 7.924 1.00 0.00 C ATOM 46 CD1 ILE A 3 -2.930 -1.785 8.826 1.00 0.00 C ATOM 0 HA ILE A 3 -5.511 -1.545 9.425 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.621 -3.751 9.671 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.953 -3.636 7.761 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.942 -2.380 7.042 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.566 -5.369 7.830 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.203 -5.110 8.476 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -5.728 -4.365 6.931 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.063 -1.415 8.279 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.607 -0.957 9.035 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -2.603 -2.232 9.765 1.00 0.00 H new ATOM 58 N CYS A 4 -6.438 -0.450 7.389 1.00 0.00 N ATOM 59 CA CYS A 4 -6.995 0.199 6.260 1.00 0.00 C ATOM 60 C CYS A 4 -5.970 0.584 5.235 1.00 0.00 C ATOM 61 O CYS A 4 -6.060 1.615 4.575 1.00 0.00 O ATOM 62 CB CYS A 4 -7.879 1.345 6.685 1.00 0.00 C ATOM 63 SG CYS A 4 -9.456 0.804 7.449 1.00 0.00 S ATOM 0 H CYS A 4 -5.994 0.172 8.065 1.00 0.00 H new ATOM 0 HA CYS A 4 -7.630 -0.524 5.748 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.336 1.970 7.394 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -8.099 1.966 5.817 1.00 0.00 H new ATOM 68 N THR A 5 -4.991 -0.230 5.123 1.00 0.00 N ATOM 69 CA THR A 5 -4.043 -0.112 4.088 1.00 0.00 C ATOM 70 C THR A 5 -4.548 -0.973 2.921 1.00 0.00 C ATOM 71 O THR A 5 -5.235 -1.971 3.142 1.00 0.00 O ATOM 72 CB THR A 5 -2.654 -0.562 4.591 1.00 0.00 C ATOM 73 OG1 THR A 5 -2.381 0.127 5.832 1.00 0.00 O ATOM 74 CG2 THR A 5 -1.559 -0.213 3.585 1.00 0.00 C ATOM 0 H THR A 5 -4.824 -1.010 5.759 1.00 0.00 H new ATOM 0 HA THR A 5 -3.930 0.920 3.756 1.00 0.00 H new ATOM 0 HB THR A 5 -2.661 -1.643 4.728 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.503 -0.145 6.171 1.00 0.00 H new ATOM 0 HG21 THR A 5 -0.594 -0.543 3.969 1.00 0.00 H new ATOM 0 HG22 THR A 5 -1.763 -0.712 2.638 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.538 0.866 3.429 1.00 0.00 H new ATOM 82 N ASN A 6 -4.278 -0.564 1.718 1.00 0.00 N ATOM 83 CA ASN A 6 -4.670 -1.306 0.533 1.00 0.00 C ATOM 84 C ASN A 6 -3.789 -0.852 -0.576 1.00 0.00 C ATOM 85 O ASN A 6 -2.882 -0.065 -0.334 1.00 0.00 O ATOM 86 CB ASN A 6 -6.148 -1.124 0.151 1.00 0.00 C ATOM 87 CG ASN A 6 -6.736 -2.349 -0.579 1.00 0.00 C ATOM 88 OD1 ASN A 6 -6.035 -3.058 -1.302 1.00 0.00 O ATOM 89 ND2 ASN A 6 -8.007 -2.591 -0.426 1.00 0.00 N ATOM 0 H ASN A 6 -3.775 0.301 1.518 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.557 -2.371 0.736 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.730 -0.931 1.052 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.247 -0.245 -0.487 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.438 -3.379 -0.909 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.571 -1.992 0.177 1.00 0.00 H new ATOM 96 N CYS A 7 -4.052 -1.273 -1.766 1.00 0.00 N ATOM 97 CA CYS A 7 -3.194 -0.960 -2.884 1.00 0.00 C ATOM 98 C CYS A 7 -3.404 0.533 -3.280 1.00 0.00 C ATOM 99 O CYS A 7 -2.481 1.232 -3.727 1.00 0.00 O ATOM 100 CB CYS A 7 -3.496 -1.937 -4.041 1.00 0.00 C ATOM 101 SG CYS A 7 -2.056 -2.378 -5.086 1.00 0.00 S ATOM 0 H CYS A 7 -4.864 -1.844 -2.003 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.143 -1.083 -2.624 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.915 -2.852 -3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.264 -1.496 -4.676 1.00 0.00 H new ATOM 106 N CYS A 8 -4.607 1.024 -3.060 1.00 0.00 N ATOM 107 CA CYS A 8 -4.933 2.422 -3.299 1.00 0.00 C ATOM 108 C CYS A 8 -4.454 3.274 -2.133 1.00 0.00 C ATOM 109 O CYS A 8 -3.835 4.315 -2.320 1.00 0.00 O ATOM 110 CB CYS A 8 -6.440 2.575 -3.453 1.00 0.00 C ATOM 111 SG CYS A 8 -6.990 4.221 -4.018 1.00 0.00 S ATOM 0 H CYS A 8 -5.388 0.468 -2.711 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.437 2.752 -4.212 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.796 1.826 -4.160 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.913 2.359 -2.495 1.00 0.00 H new ATOM 116 N ALA A 9 -4.711 2.781 -0.941 1.00 0.00 N ATOM 117 CA ALA A 9 -4.399 3.463 0.330 1.00 0.00 C ATOM 118 C ALA A 9 -2.883 3.490 0.658 1.00 0.00 C ATOM 119 O ALA A 9 -2.485 3.114 1.762 1.00 0.00 O ATOM 120 CB ALA A 9 -5.130 2.753 1.464 1.00 0.00 C ATOM 0 H ALA A 9 -5.154 1.872 -0.808 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.724 4.498 0.223 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.906 3.249 2.408 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.204 2.787 1.282 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.803 1.714 1.514 1.00 0.00 H new ATOM 126 N GLY A 10 -2.051 3.893 -0.283 1.00 0.00 N ATOM 127 CA GLY A 10 -0.646 4.006 -0.009 1.00 0.00 C ATOM 128 C GLY A 10 -0.003 5.056 -0.873 1.00 0.00 C ATOM 129 O GLY A 10 -0.423 6.222 -0.862 1.00 0.00 O ATOM 0 H GLY A 10 -2.327 4.144 -1.232 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.497 4.255 1.042 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.162 3.045 -0.180 1.00 0.00 H new ATOM 133 N THR A 11 0.981 4.660 -1.644 1.00 0.00 N ATOM 134 CA THR A 11 1.733 5.545 -2.524 1.00 0.00 C ATOM 135 C THR A 11 2.420 4.690 -3.600 1.00 0.00 C ATOM 136 O THR A 11 2.906 3.600 -3.289 1.00 0.00 O ATOM 137 CB THR A 11 2.838 6.321 -1.728 1.00 0.00 C ATOM 138 OG1 THR A 11 2.295 6.844 -0.500 1.00 0.00 O ATOM 139 CG2 THR A 11 3.395 7.478 -2.553 1.00 0.00 C ATOM 0 H THR A 11 1.295 3.690 -1.683 1.00 0.00 H new ATOM 0 HA THR A 11 1.047 6.266 -2.968 1.00 0.00 H new ATOM 0 HB THR A 11 3.642 5.619 -1.508 1.00 0.00 H new ATOM 0 HG1 THR A 11 2.995 7.325 -0.011 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.160 8.000 -1.978 1.00 0.00 H new ATOM 0 HG22 THR A 11 3.834 7.091 -3.473 1.00 0.00 H new ATOM 0 HG23 THR A 11 2.590 8.171 -2.798 1.00 0.00 H new ATOM 147 N LYS A 12 2.413 5.149 -4.859 1.00 0.00 N ATOM 148 CA LYS A 12 3.147 4.461 -5.928 1.00 0.00 C ATOM 149 C LYS A 12 4.598 4.370 -5.544 1.00 0.00 C ATOM 150 O LYS A 12 5.204 5.370 -5.133 1.00 0.00 O ATOM 151 CB LYS A 12 3.020 5.166 -7.287 1.00 0.00 C ATOM 152 CG LYS A 12 1.703 4.920 -7.990 1.00 0.00 C ATOM 153 CD LYS A 12 1.820 5.002 -9.512 1.00 0.00 C ATOM 154 CE LYS A 12 2.679 3.877 -10.097 1.00 0.00 C ATOM 155 NZ LYS A 12 2.187 2.523 -9.734 1.00 0.00 N ATOM 0 H LYS A 12 1.912 5.985 -5.160 1.00 0.00 H new ATOM 0 HA LYS A 12 2.710 3.469 -6.041 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.147 6.239 -7.141 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.832 4.834 -7.934 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.326 3.936 -7.712 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.971 5.651 -7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.824 4.960 -9.952 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.251 5.964 -9.789 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.701 3.971 -11.183 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.705 3.991 -9.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.584 1.822 -10.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.483 2.295 -8.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.149 2.504 -9.793 1.00 0.00 H new ATOM 169 N GLY A 13 5.131 3.200 -5.660 1.00 0.00 N ATOM 170 CA GLY A 13 6.470 2.939 -5.223 1.00 0.00 C ATOM 171 C GLY A 13 6.466 2.021 -4.025 1.00 0.00 C ATOM 172 O GLY A 13 7.364 1.185 -3.862 1.00 0.00 O ATOM 0 H GLY A 13 4.653 2.393 -6.061 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.041 2.486 -6.033 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.965 3.876 -4.969 1.00 0.00 H new ATOM 176 N CYS A 14 5.438 2.147 -3.209 1.00 0.00 N ATOM 177 CA CYS A 14 5.305 1.337 -2.021 1.00 0.00 C ATOM 178 C CYS A 14 4.755 -0.008 -2.382 1.00 0.00 C ATOM 179 O CYS A 14 3.700 -0.117 -3.018 1.00 0.00 O ATOM 180 CB CYS A 14 4.406 2.002 -0.967 1.00 0.00 C ATOM 181 SG CYS A 14 5.217 3.270 0.082 1.00 0.00 S ATOM 0 H CYS A 14 4.677 2.811 -3.352 1.00 0.00 H new ATOM 0 HA CYS A 14 6.298 1.227 -1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.561 2.465 -1.476 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.001 1.225 -0.319 1.00 0.00 H new ATOM 186 N LYS A 15 5.476 -1.021 -2.015 1.00 0.00 N ATOM 187 CA LYS A 15 5.068 -2.362 -2.255 1.00 0.00 C ATOM 188 C LYS A 15 4.207 -2.787 -1.092 1.00 0.00 C ATOM 189 O LYS A 15 4.704 -2.928 0.028 1.00 0.00 O ATOM 190 CB LYS A 15 6.287 -3.285 -2.326 1.00 0.00 C ATOM 191 CG LYS A 15 7.367 -2.866 -3.309 1.00 0.00 C ATOM 192 CD LYS A 15 8.555 -3.812 -3.226 1.00 0.00 C ATOM 193 CE LYS A 15 9.732 -3.340 -4.071 1.00 0.00 C ATOM 194 NZ LYS A 15 9.446 -3.379 -5.525 1.00 0.00 N ATOM 0 H LYS A 15 6.372 -0.935 -1.536 1.00 0.00 H new ATOM 0 HA LYS A 15 4.527 -2.423 -3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.730 -3.350 -1.332 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.948 -4.287 -2.590 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.965 -2.865 -4.322 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.689 -1.847 -3.093 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.871 -3.904 -2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 15 8.249 -4.805 -3.556 1.00 0.00 H new ATOM 0 HE2 LYS A 15 9.995 -2.322 -3.784 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.600 -3.965 -3.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 10.279 -3.048 -6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 9.222 -4.354 -5.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 8.636 -2.762 -5.736 1.00 0.00 H new ATOM 208 N TYR A 16 2.940 -2.945 -1.326 1.00 0.00 N ATOM 209 CA TYR A 16 2.053 -3.389 -0.288 1.00 0.00 C ATOM 210 C TYR A 16 2.349 -4.810 -0.046 1.00 0.00 C ATOM 211 O TYR A 16 2.383 -5.627 -0.985 1.00 0.00 O ATOM 212 CB TYR A 16 0.605 -3.151 -0.641 1.00 0.00 C ATOM 213 CG TYR A 16 0.392 -1.741 -1.058 1.00 0.00 C ATOM 214 CD1 TYR A 16 0.370 -0.704 -0.135 1.00 0.00 C ATOM 215 CD2 TYR A 16 0.258 -1.437 -2.376 1.00 0.00 C ATOM 216 CE1 TYR A 16 0.206 0.598 -0.551 1.00 0.00 C ATOM 217 CE2 TYR A 16 0.102 -0.163 -2.788 1.00 0.00 C ATOM 218 CZ TYR A 16 0.074 0.851 -1.893 1.00 0.00 C ATOM 219 OH TYR A 16 -0.104 2.127 -2.354 1.00 0.00 O ATOM 0 H TYR A 16 2.494 -2.774 -2.227 1.00 0.00 H new ATOM 0 HA TYR A 16 2.215 -2.815 0.624 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.306 -3.823 -1.446 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.026 -3.381 0.217 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.482 -0.920 0.917 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.277 -2.232 -3.107 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.182 1.405 0.166 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.002 0.050 -3.842 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.901 2.161 -2.924 1.00 0.00 H new ATOM 229 N PHE A 17 2.613 -5.092 1.164 1.00 0.00 N ATOM 230 CA PHE A 17 3.165 -6.311 1.550 1.00 0.00 C ATOM 231 C PHE A 17 2.627 -6.765 2.885 1.00 0.00 C ATOM 232 O PHE A 17 2.265 -5.955 3.758 1.00 0.00 O ATOM 233 CB PHE A 17 4.688 -6.086 1.503 1.00 0.00 C ATOM 234 CG PHE A 17 5.571 -6.788 2.467 1.00 0.00 C ATOM 235 CD1 PHE A 17 6.099 -8.034 2.212 1.00 0.00 C ATOM 236 CD2 PHE A 17 5.931 -6.133 3.619 1.00 0.00 C ATOM 237 CE1 PHE A 17 6.976 -8.603 3.112 1.00 0.00 C ATOM 238 CE2 PHE A 17 6.784 -6.687 4.513 1.00 0.00 C ATOM 239 CZ PHE A 17 7.315 -7.918 4.269 1.00 0.00 C ATOM 0 H PHE A 17 2.442 -4.452 1.940 1.00 0.00 H new ATOM 0 HA PHE A 17 2.895 -7.135 0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 17 5.025 -6.353 0.501 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.862 -5.017 1.623 1.00 0.00 H new ATOM 0 HD1 PHE A 17 5.828 -8.564 1.311 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.524 -5.152 3.817 1.00 0.00 H new ATOM 0 HE1 PHE A 17 7.397 -9.578 2.916 1.00 0.00 H new ATOM 0 HE2 PHE A 17 7.043 -6.155 5.417 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.000 -8.360 4.977 1.00 0.00 H new ATOM 249 N SER A 18 2.508 -8.039 2.994 1.00 0.00 N ATOM 250 CA SER A 18 2.062 -8.699 4.159 1.00 0.00 C ATOM 251 C SER A 18 3.294 -9.067 4.943 1.00 0.00 C ATOM 252 O SER A 18 4.217 -9.671 4.393 1.00 0.00 O ATOM 253 CB SER A 18 1.260 -9.945 3.759 1.00 0.00 C ATOM 254 OG SER A 18 0.945 -10.755 4.877 1.00 0.00 O ATOM 0 H SER A 18 2.732 -8.679 2.232 1.00 0.00 H new ATOM 0 HA SER A 18 1.408 -8.070 4.763 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.339 -9.639 3.262 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.833 -10.529 3.038 1.00 0.00 H new ATOM 0 HG SER A 18 1.602 -11.478 4.953 1.00 0.00 H new ATOM 260 N ASP A 19 3.286 -8.737 6.221 1.00 0.00 N ATOM 261 CA ASP A 19 4.450 -8.871 7.117 1.00 0.00 C ATOM 262 C ASP A 19 4.932 -10.309 7.257 1.00 0.00 C ATOM 263 O ASP A 19 6.047 -10.551 7.699 1.00 0.00 O ATOM 264 CB ASP A 19 4.137 -8.306 8.497 1.00 0.00 C ATOM 265 CG ASP A 19 3.231 -9.200 9.304 1.00 0.00 C ATOM 266 OD1 ASP A 19 2.044 -9.292 8.977 1.00 0.00 O ATOM 267 OD2 ASP A 19 3.689 -9.826 10.293 1.00 0.00 O ATOM 0 H ASP A 19 2.461 -8.360 6.687 1.00 0.00 H new ATOM 0 HA ASP A 19 5.254 -8.299 6.654 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.069 -8.154 9.042 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.669 -7.328 8.386 1.00 0.00 H new ATOM 272 N ASP A 20 4.092 -11.253 6.882 1.00 0.00 N ATOM 273 CA ASP A 20 4.453 -12.665 6.914 1.00 0.00 C ATOM 274 C ASP A 20 5.424 -12.994 5.774 1.00 0.00 C ATOM 275 O ASP A 20 6.004 -14.078 5.729 1.00 0.00 O ATOM 276 CB ASP A 20 3.200 -13.561 6.843 1.00 0.00 C ATOM 277 CG ASP A 20 2.609 -13.701 5.451 1.00 0.00 C ATOM 278 OD1 ASP A 20 2.628 -12.728 4.665 1.00 0.00 O ATOM 279 OD2 ASP A 20 2.070 -14.779 5.133 1.00 0.00 O ATOM 0 H ASP A 20 3.146 -11.070 6.548 1.00 0.00 H new ATOM 0 HA ASP A 20 4.952 -12.867 7.862 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.455 -14.552 7.218 1.00 0.00 H new ATOM 0 HB3 ASP A 20 2.439 -13.154 7.509 1.00 0.00 H new ATOM 284 N GLY A 21 5.591 -12.043 4.869 1.00 0.00 N ATOM 285 CA GLY A 21 6.518 -12.192 3.788 1.00 0.00 C ATOM 286 C GLY A 21 5.849 -12.208 2.438 1.00 0.00 C ATOM 287 O GLY A 21 6.513 -12.411 1.418 1.00 0.00 O ATOM 0 H GLY A 21 5.086 -11.157 4.873 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.240 -11.376 3.820 1.00 0.00 H new ATOM 0 HA3 GLY A 21 7.078 -13.118 3.921 1.00 0.00 H new ATOM 291 N THR A 22 4.556 -11.965 2.408 1.00 0.00 N ATOM 292 CA THR A 22 3.814 -12.018 1.158 1.00 0.00 C ATOM 293 C THR A 22 3.770 -10.651 0.467 1.00 0.00 C ATOM 294 O THR A 22 3.324 -9.669 1.054 1.00 0.00 O ATOM 295 CB THR A 22 2.361 -12.508 1.384 1.00 0.00 C ATOM 296 OG1 THR A 22 2.360 -13.658 2.240 1.00 0.00 O ATOM 297 CG2 THR A 22 1.689 -12.871 0.063 1.00 0.00 C ATOM 0 H THR A 22 3.996 -11.730 3.227 1.00 0.00 H new ATOM 0 HA THR A 22 4.341 -12.725 0.518 1.00 0.00 H new ATOM 0 HB THR A 22 1.804 -11.695 1.849 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.062 -13.398 3.137 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.671 -13.211 0.254 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.663 -11.995 -0.585 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.252 -13.667 -0.425 1.00 0.00 H new ATOM 305 N PHE A 23 4.243 -10.592 -0.751 1.00 0.00 N ATOM 306 CA PHE A 23 4.139 -9.391 -1.545 1.00 0.00 C ATOM 307 C PHE A 23 2.722 -9.326 -2.099 1.00 0.00 C ATOM 308 O PHE A 23 2.164 -10.354 -2.480 1.00 0.00 O ATOM 309 CB PHE A 23 5.160 -9.423 -2.689 1.00 0.00 C ATOM 310 CG PHE A 23 5.045 -8.272 -3.655 1.00 0.00 C ATOM 311 CD1 PHE A 23 5.395 -6.990 -3.276 1.00 0.00 C ATOM 312 CD2 PHE A 23 4.580 -8.478 -4.943 1.00 0.00 C ATOM 313 CE1 PHE A 23 5.281 -5.940 -4.165 1.00 0.00 C ATOM 314 CE2 PHE A 23 4.467 -7.431 -5.830 1.00 0.00 C ATOM 315 CZ PHE A 23 4.819 -6.160 -5.440 1.00 0.00 C ATOM 0 H PHE A 23 4.709 -11.369 -1.220 1.00 0.00 H new ATOM 0 HA PHE A 23 4.348 -8.511 -0.937 1.00 0.00 H new ATOM 0 HB2 PHE A 23 6.164 -9.427 -2.264 1.00 0.00 H new ATOM 0 HB3 PHE A 23 5.043 -10.357 -3.239 1.00 0.00 H new ATOM 0 HD1 PHE A 23 5.761 -6.808 -2.276 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.302 -9.474 -5.256 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.556 -4.942 -3.857 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.102 -7.608 -6.831 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.732 -5.337 -6.134 1.00 0.00 H new ATOM 325 N VAL A 24 2.126 -8.155 -2.097 1.00 0.00 N ATOM 326 CA VAL A 24 0.773 -8.006 -2.583 1.00 0.00 C ATOM 327 C VAL A 24 0.735 -7.260 -3.923 1.00 0.00 C ATOM 328 O VAL A 24 0.353 -7.842 -4.934 1.00 0.00 O ATOM 329 CB VAL A 24 -0.146 -7.304 -1.539 1.00 0.00 C ATOM 330 CG1 VAL A 24 -1.568 -7.196 -2.054 1.00 0.00 C ATOM 331 CG2 VAL A 24 -0.122 -8.054 -0.208 1.00 0.00 C ATOM 0 H VAL A 24 2.557 -7.292 -1.764 1.00 0.00 H new ATOM 0 HA VAL A 24 0.385 -9.012 -2.743 1.00 0.00 H new ATOM 0 HB VAL A 24 0.239 -6.297 -1.379 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.189 -6.702 -1.307 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.578 -6.614 -2.976 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.961 -8.194 -2.250 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.770 -7.547 0.507 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.475 -9.074 -0.359 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.897 -8.077 0.179 1.00 0.00 H new ATOM 341 N CYS A 25 1.142 -5.989 -3.938 1.00 0.00 N ATOM 342 CA CYS A 25 1.087 -5.188 -5.179 1.00 0.00 C ATOM 343 C CYS A 25 1.758 -3.845 -4.978 1.00 0.00 C ATOM 344 O CYS A 25 2.103 -3.488 -3.851 1.00 0.00 O ATOM 345 CB CYS A 25 -0.390 -4.944 -5.608 1.00 0.00 C ATOM 346 SG CYS A 25 -1.451 -4.178 -4.310 1.00 0.00 S ATOM 0 H CYS A 25 1.508 -5.493 -3.125 1.00 0.00 H new ATOM 0 HA CYS A 25 1.609 -5.747 -5.956 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.397 -4.303 -6.489 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.831 -5.896 -5.903 1.00 0.00 H new ATOM 351 N GLU A 26 1.988 -3.137 -6.063 1.00 0.00 N ATOM 352 CA GLU A 26 2.423 -1.774 -6.006 1.00 0.00 C ATOM 353 C GLU A 26 1.264 -0.960 -6.556 1.00 0.00 C ATOM 354 O GLU A 26 0.870 -1.138 -7.713 1.00 0.00 O ATOM 355 CB GLU A 26 3.679 -1.555 -6.839 1.00 0.00 C ATOM 356 CG GLU A 26 4.397 -0.259 -6.509 1.00 0.00 C ATOM 357 CD GLU A 26 4.525 0.656 -7.692 1.00 0.00 C ATOM 358 OE1 GLU A 26 5.289 0.333 -8.630 1.00 0.00 O ATOM 359 OE2 GLU A 26 3.893 1.720 -7.701 1.00 0.00 O ATOM 0 H GLU A 26 1.876 -3.500 -7.010 1.00 0.00 H new ATOM 0 HA GLU A 26 2.682 -1.482 -4.988 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.361 -2.391 -6.683 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.411 -1.556 -7.896 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.858 0.257 -5.714 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.391 -0.488 -6.124 1.00 0.00 H new ATOM 366 N GLY A 27 0.716 -0.117 -5.738 1.00 0.00 N ATOM 367 CA GLY A 27 -0.527 0.556 -6.059 1.00 0.00 C ATOM 368 C GLY A 27 -0.403 1.719 -6.985 1.00 0.00 C ATOM 369 O GLY A 27 0.690 2.130 -7.338 1.00 0.00 O ATOM 0 H GLY A 27 1.107 0.131 -4.829 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.209 -0.169 -6.503 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.985 0.899 -5.131 1.00 0.00 H new ATOM 373 N GLU A 28 -1.541 2.282 -7.336 1.00 0.00 N ATOM 374 CA GLU A 28 -1.630 3.378 -8.278 1.00 0.00 C ATOM 375 C GLU A 28 -1.858 4.689 -7.562 1.00 0.00 C ATOM 376 O GLU A 28 -2.454 5.611 -8.108 1.00 0.00 O ATOM 377 CB GLU A 28 -2.769 3.123 -9.256 1.00 0.00 C ATOM 378 CG GLU A 28 -2.596 1.865 -10.065 1.00 0.00 C ATOM 379 CD GLU A 28 -1.461 1.970 -11.031 1.00 0.00 C ATOM 380 OE1 GLU A 28 -0.290 1.811 -10.622 1.00 0.00 O ATOM 381 OE2 GLU A 28 -1.718 2.207 -12.226 1.00 0.00 O ATOM 0 H GLU A 28 -2.445 1.986 -6.968 1.00 0.00 H new ATOM 0 HA GLU A 28 -0.687 3.442 -8.821 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -3.706 3.063 -8.702 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -2.852 3.973 -9.934 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -2.424 1.024 -9.394 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -3.517 1.655 -10.609 1.00 0.00 H new ATOM 388 N SER A 29 -1.372 4.775 -6.347 1.00 0.00 N ATOM 389 CA SER A 29 -1.502 5.978 -5.569 1.00 0.00 C ATOM 390 C SER A 29 -0.405 6.962 -5.982 1.00 0.00 C ATOM 391 O SER A 29 0.601 7.163 -5.287 1.00 0.00 O ATOM 392 CB SER A 29 -1.448 5.664 -4.076 1.00 0.00 C ATOM 393 OG SER A 29 -1.850 6.777 -3.300 1.00 0.00 O ATOM 0 H SER A 29 -0.879 4.017 -5.875 1.00 0.00 H new ATOM 0 HA SER A 29 -2.472 6.437 -5.762 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.094 4.814 -3.858 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.434 5.373 -3.800 1.00 0.00 H new ATOM 0 HG SER A 29 -1.446 6.718 -2.409 1.00 0.00 H new ATOM 399 N ASP A 30 -0.586 7.494 -7.152 1.00 0.00 N ATOM 400 CA ASP A 30 0.309 8.443 -7.752 1.00 0.00 C ATOM 401 C ASP A 30 -0.083 9.847 -7.310 1.00 0.00 C ATOM 402 O ASP A 30 -1.273 10.122 -7.196 1.00 0.00 O ATOM 403 CB ASP A 30 0.210 8.309 -9.275 1.00 0.00 C ATOM 404 CG ASP A 30 0.935 9.391 -10.011 1.00 0.00 C ATOM 405 OD1 ASP A 30 2.152 9.268 -10.230 1.00 0.00 O ATOM 406 OD2 ASP A 30 0.291 10.393 -10.383 1.00 0.00 O ATOM 0 H ASP A 30 -1.390 7.273 -7.739 1.00 0.00 H new ATOM 0 HA ASP A 30 1.337 8.255 -7.441 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.613 7.342 -9.575 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -0.840 8.321 -9.567 1.00 0.00 H new ATOM 411 N PRO A 31 0.897 10.729 -7.022 1.00 0.00 N ATOM 412 CA PRO A 31 0.676 12.102 -6.536 1.00 0.00 C ATOM 413 C PRO A 31 -0.563 12.831 -7.110 1.00 0.00 C ATOM 414 O PRO A 31 -1.339 13.423 -6.354 1.00 0.00 O ATOM 415 CB PRO A 31 1.966 12.842 -6.943 1.00 0.00 C ATOM 416 CG PRO A 31 2.883 11.799 -7.520 1.00 0.00 C ATOM 417 CD PRO A 31 2.330 10.463 -7.118 1.00 0.00 C ATOM 0 HA PRO A 31 0.469 12.081 -5.466 1.00 0.00 H new ATOM 0 HB2 PRO A 31 1.753 13.621 -7.675 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.423 13.329 -6.082 1.00 0.00 H new ATOM 0 HG2 PRO A 31 2.932 11.886 -8.605 1.00 0.00 H new ATOM 0 HG3 PRO A 31 3.898 11.926 -7.144 1.00 0.00 H new ATOM 0 HD2 PRO A 31 2.551 9.693 -7.857 1.00 0.00 H new ATOM 0 HD3 PRO A 31 2.744 10.122 -6.169 1.00 0.00 H new ATOM 425 N ARG A 32 -0.783 12.742 -8.414 1.00 0.00 N ATOM 426 CA ARG A 32 -1.834 13.493 -9.032 1.00 0.00 C ATOM 427 C ARG A 32 -3.073 12.651 -9.378 1.00 0.00 C ATOM 428 O ARG A 32 -3.989 13.146 -10.038 1.00 0.00 O ATOM 429 CB ARG A 32 -1.294 14.196 -10.274 1.00 0.00 C ATOM 430 CG ARG A 32 -0.765 13.273 -11.357 1.00 0.00 C ATOM 431 CD ARG A 32 0.681 13.582 -11.701 1.00 0.00 C ATOM 432 NE ARG A 32 1.537 12.431 -11.448 1.00 0.00 N ATOM 433 CZ ARG A 32 2.858 12.364 -11.641 1.00 0.00 C ATOM 434 NH1 ARG A 32 3.527 13.394 -12.133 1.00 0.00 N ATOM 435 NH2 ARG A 32 3.496 11.248 -11.332 1.00 0.00 N ATOM 0 H ARG A 32 -0.243 12.156 -9.051 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.173 14.228 -8.302 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.087 14.811 -10.698 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.494 14.872 -9.971 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.847 12.238 -11.025 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -1.381 13.371 -12.251 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.755 13.871 -12.749 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.025 14.432 -11.111 1.00 0.00 H new ATOM 0 HE ARG A 32 1.083 11.592 -11.087 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.035 14.255 -12.371 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.535 13.327 -12.274 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.980 10.454 -10.952 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.504 11.181 -11.473 1.00 0.00 H new ATOM 449 N ASN A 33 -3.134 11.415 -8.918 1.00 0.00 N ATOM 450 CA ASN A 33 -4.274 10.557 -9.267 1.00 0.00 C ATOM 451 C ASN A 33 -5.358 10.745 -8.195 1.00 0.00 C ATOM 452 O ASN A 33 -5.052 11.187 -7.087 1.00 0.00 O ATOM 453 CB ASN A 33 -3.871 9.050 -9.308 1.00 0.00 C ATOM 454 CG ASN A 33 -4.117 8.274 -7.994 1.00 0.00 C ATOM 455 OD1 ASN A 33 -5.031 7.458 -7.925 1.00 0.00 O ATOM 456 ND2 ASN A 33 -3.362 8.521 -6.974 1.00 0.00 N ATOM 0 H ASN A 33 -2.433 10.982 -8.317 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.632 10.839 -10.257 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -4.425 8.562 -10.110 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -2.814 8.979 -9.562 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -3.521 8.034 -6.092 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -2.607 9.203 -7.051 1.00 0.00 H new ATOM 463 N PRO A 34 -6.622 10.439 -8.499 1.00 0.00 N ATOM 464 CA PRO A 34 -7.692 10.490 -7.514 1.00 0.00 C ATOM 465 C PRO A 34 -7.743 9.189 -6.681 1.00 0.00 C ATOM 466 O PRO A 34 -8.501 8.254 -6.982 1.00 0.00 O ATOM 467 CB PRO A 34 -8.948 10.638 -8.375 1.00 0.00 C ATOM 468 CG PRO A 34 -8.616 9.954 -9.658 1.00 0.00 C ATOM 469 CD PRO A 34 -7.120 10.049 -9.828 1.00 0.00 C ATOM 0 HA PRO A 34 -7.569 11.296 -6.790 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -9.812 10.179 -7.895 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -9.194 11.687 -8.539 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -8.937 8.913 -9.635 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -9.131 10.428 -10.493 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -6.696 9.097 -10.147 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -6.853 10.787 -10.584 1.00 0.00 H new ATOM 477 N LYS A 35 -6.946 9.131 -5.634 1.00 0.00 N ATOM 478 CA LYS A 35 -6.855 7.936 -4.796 1.00 0.00 C ATOM 479 C LYS A 35 -7.951 7.899 -3.741 1.00 0.00 C ATOM 480 O LYS A 35 -7.700 7.781 -2.534 1.00 0.00 O ATOM 481 CB LYS A 35 -5.479 7.791 -4.161 1.00 0.00 C ATOM 482 CG LYS A 35 -4.896 9.083 -3.617 1.00 0.00 C ATOM 483 CD LYS A 35 -4.368 8.913 -2.209 1.00 0.00 C ATOM 484 CE LYS A 35 -3.971 10.253 -1.623 1.00 0.00 C ATOM 485 NZ LYS A 35 -3.674 10.167 -0.187 1.00 0.00 N ATOM 0 H LYS A 35 -6.345 9.899 -5.335 1.00 0.00 H new ATOM 0 HA LYS A 35 -7.004 7.081 -5.455 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.542 7.066 -3.350 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.792 7.381 -4.902 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.090 9.421 -4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.661 9.859 -3.627 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.129 8.447 -1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.508 8.244 -2.216 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.096 10.633 -2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -4.776 10.970 -1.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.407 11.107 0.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.516 9.830 0.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.888 9.503 -0.034 1.00 0.00 H new ATOM 499 N ALA A 36 -9.140 7.999 -4.206 1.00 0.00 N ATOM 500 CA ALA A 36 -10.309 7.957 -3.385 1.00 0.00 C ATOM 501 C ALA A 36 -11.018 6.650 -3.651 1.00 0.00 C ATOM 502 O ALA A 36 -11.958 6.574 -4.455 1.00 0.00 O ATOM 503 CB ALA A 36 -11.210 9.152 -3.668 1.00 0.00 C ATOM 0 H ALA A 36 -9.342 8.116 -5.199 1.00 0.00 H new ATOM 0 HA ALA A 36 -10.036 8.015 -2.331 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -12.094 9.100 -3.032 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.667 10.074 -3.460 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.515 9.138 -4.714 1.00 0.00 H new ATOM 509 N CYS A 37 -10.570 5.638 -2.989 1.00 0.00 N ATOM 510 CA CYS A 37 -11.058 4.308 -3.194 1.00 0.00 C ATOM 511 C CYS A 37 -11.860 3.875 -1.985 1.00 0.00 C ATOM 512 O CYS A 37 -11.363 3.884 -0.855 1.00 0.00 O ATOM 513 CB CYS A 37 -9.881 3.362 -3.452 1.00 0.00 C ATOM 514 SG CYS A 37 -8.810 3.880 -4.851 1.00 0.00 S ATOM 0 H CYS A 37 -9.842 5.708 -2.278 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.711 4.279 -4.066 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.276 3.295 -2.548 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.267 2.362 -3.652 1.00 0.00 H new ATOM 519 N THR A 38 -13.084 3.495 -2.210 1.00 0.00 N ATOM 520 CA THR A 38 -13.993 3.140 -1.141 1.00 0.00 C ATOM 521 C THR A 38 -13.890 1.633 -0.789 1.00 0.00 C ATOM 522 O THR A 38 -14.892 0.947 -0.639 1.00 0.00 O ATOM 523 CB THR A 38 -15.437 3.503 -1.563 1.00 0.00 C ATOM 524 OG1 THR A 38 -15.387 4.597 -2.522 1.00 0.00 O ATOM 525 CG2 THR A 38 -16.264 3.936 -0.358 1.00 0.00 C ATOM 0 H THR A 38 -13.489 3.420 -3.143 1.00 0.00 H new ATOM 0 HA THR A 38 -13.721 3.701 -0.247 1.00 0.00 H new ATOM 0 HB THR A 38 -15.903 2.624 -2.007 1.00 0.00 H new ATOM 0 HG1 THR A 38 -16.298 4.833 -2.797 1.00 0.00 H new ATOM 0 HG21 THR A 38 -17.275 4.186 -0.681 1.00 0.00 H new ATOM 0 HG22 THR A 38 -16.305 3.122 0.366 1.00 0.00 H new ATOM 0 HG23 THR A 38 -15.804 4.810 0.104 1.00 0.00 H new ATOM 533 N LEU A 39 -12.672 1.148 -0.656 1.00 0.00 N ATOM 534 CA LEU A 39 -12.406 -0.260 -0.354 1.00 0.00 C ATOM 535 C LEU A 39 -11.061 -0.361 0.338 1.00 0.00 C ATOM 536 O LEU A 39 -10.421 -1.427 0.374 1.00 0.00 O ATOM 537 CB LEU A 39 -12.355 -1.084 -1.661 1.00 0.00 C ATOM 538 CG LEU A 39 -11.190 -0.755 -2.618 1.00 0.00 C ATOM 539 CD1 LEU A 39 -10.493 -2.024 -3.078 1.00 0.00 C ATOM 540 CD2 LEU A 39 -11.680 0.035 -3.812 1.00 0.00 C ATOM 0 H LEU A 39 -11.830 1.715 -0.753 1.00 0.00 H new ATOM 0 HA LEU A 39 -13.199 -0.648 0.285 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -12.298 -2.141 -1.400 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -13.293 -0.938 -2.197 1.00 0.00 H new ATOM 0 HG LEU A 39 -10.471 -0.145 -2.071 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -9.676 -1.766 -3.752 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -10.097 -2.555 -2.213 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -11.206 -2.662 -3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -10.841 0.255 -4.472 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -12.424 -0.549 -4.354 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -12.128 0.968 -3.472 1.00 0.00 H new ATOM 552 N ASN A 40 -10.653 0.717 0.935 1.00 0.00 N ATOM 553 CA ASN A 40 -9.296 0.847 1.408 1.00 0.00 C ATOM 554 C ASN A 40 -9.092 0.375 2.826 1.00 0.00 C ATOM 555 O ASN A 40 -8.641 1.129 3.664 1.00 0.00 O ATOM 556 CB ASN A 40 -8.792 2.273 1.241 1.00 0.00 C ATOM 557 CG ASN A 40 -8.166 2.522 -0.108 1.00 0.00 C ATOM 558 OD1 ASN A 40 -7.672 1.603 -0.764 1.00 0.00 O ATOM 559 ND2 ASN A 40 -8.138 3.757 -0.514 1.00 0.00 N ATOM 0 H ASN A 40 -11.242 1.531 1.111 1.00 0.00 H new ATOM 0 HA ASN A 40 -8.704 0.180 0.781 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -9.622 2.965 1.384 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -8.061 2.488 2.020 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -7.696 3.992 -1.403 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -8.558 4.491 0.057 1.00 0.00 H new ATOM 566 N CYS A 41 -9.428 -0.861 3.077 1.00 0.00 N ATOM 567 CA CYS A 41 -9.172 -1.516 4.350 1.00 0.00 C ATOM 568 C CYS A 41 -8.935 -3.000 4.072 1.00 0.00 C ATOM 569 O CYS A 41 -9.799 -3.840 4.325 1.00 0.00 O ATOM 570 CB CYS A 41 -10.345 -1.320 5.360 1.00 0.00 C ATOM 571 SG CYS A 41 -10.697 0.426 5.869 1.00 0.00 S ATOM 0 H CYS A 41 -9.896 -1.460 2.397 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.294 -1.067 4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -11.250 -1.739 4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -10.128 -1.902 6.256 1.00 0.00 H new ATOM 576 N ASP A 42 -7.766 -3.321 3.529 1.00 0.00 N ATOM 577 CA ASP A 42 -7.476 -4.689 3.117 1.00 0.00 C ATOM 578 C ASP A 42 -6.785 -5.445 4.233 1.00 0.00 C ATOM 579 O ASP A 42 -5.636 -5.166 4.560 1.00 0.00 O ATOM 580 CB ASP A 42 -6.608 -4.727 1.871 1.00 0.00 C ATOM 581 CG ASP A 42 -6.889 -5.950 1.038 1.00 0.00 C ATOM 582 OD1 ASP A 42 -6.307 -7.015 1.301 1.00 0.00 O ATOM 583 OD2 ASP A 42 -7.715 -5.864 0.087 1.00 0.00 O ATOM 0 H ASP A 42 -7.009 -2.658 3.365 1.00 0.00 H new ATOM 0 HA ASP A 42 -8.429 -5.166 2.888 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -6.786 -3.832 1.275 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -5.557 -4.715 2.158 1.00 0.00 H new ATOM 588 N PRO A 43 -7.457 -6.450 4.802 1.00 0.00 N ATOM 589 CA PRO A 43 -6.954 -7.193 5.960 1.00 0.00 C ATOM 590 C PRO A 43 -5.780 -8.121 5.638 1.00 0.00 C ATOM 591 O PRO A 43 -5.136 -8.667 6.553 1.00 0.00 O ATOM 592 CB PRO A 43 -8.164 -8.013 6.389 1.00 0.00 C ATOM 593 CG PRO A 43 -8.924 -8.226 5.136 1.00 0.00 C ATOM 594 CD PRO A 43 -8.768 -6.958 4.356 1.00 0.00 C ATOM 0 HA PRO A 43 -6.562 -6.519 6.721 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.864 -8.960 6.838 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.761 -7.483 7.131 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.535 -9.079 4.581 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.974 -8.433 5.344 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -8.785 -7.141 3.282 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -9.569 -6.251 4.572 1.00 0.00 H new ATOM 602 N ARG A 44 -5.510 -8.335 4.364 1.00 0.00 N ATOM 603 CA ARG A 44 -4.416 -9.202 3.992 1.00 0.00 C ATOM 604 C ARG A 44 -3.125 -8.400 3.837 1.00 0.00 C ATOM 605 O ARG A 44 -2.029 -8.961 3.802 1.00 0.00 O ATOM 606 CB ARG A 44 -4.756 -10.043 2.743 1.00 0.00 C ATOM 607 CG ARG A 44 -4.380 -9.434 1.404 1.00 0.00 C ATOM 608 CD ARG A 44 -5.228 -10.027 0.293 1.00 0.00 C ATOM 609 NE ARG A 44 -4.678 -9.765 -1.042 1.00 0.00 N ATOM 610 CZ ARG A 44 -4.919 -8.681 -1.776 1.00 0.00 C ATOM 611 NH1 ARG A 44 -5.592 -7.651 -1.267 1.00 0.00 N ATOM 612 NH2 ARG A 44 -4.439 -8.616 -3.010 1.00 0.00 N ATOM 0 H ARG A 44 -6.025 -7.927 3.584 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.253 -9.918 4.798 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.257 -11.008 2.833 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -5.828 -10.238 2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.518 -8.353 1.438 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -3.325 -9.614 1.199 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -5.313 -11.104 0.442 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.236 -9.617 0.353 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.060 -10.472 -1.440 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -5.929 -7.687 -0.305 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.771 -6.826 -1.839 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.893 -9.391 -3.386 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -4.616 -7.791 -3.583 1.00 0.00 H new ATOM 626 N ILE A 45 -3.258 -7.095 3.806 1.00 0.00 N ATOM 627 CA ILE A 45 -2.125 -6.215 3.664 1.00 0.00 C ATOM 628 C ILE A 45 -1.711 -5.708 5.029 1.00 0.00 C ATOM 629 O ILE A 45 -2.547 -5.406 5.867 1.00 0.00 O ATOM 630 CB ILE A 45 -2.444 -5.034 2.694 1.00 0.00 C ATOM 631 CG1 ILE A 45 -2.594 -5.585 1.284 1.00 0.00 C ATOM 632 CG2 ILE A 45 -1.351 -3.957 2.729 1.00 0.00 C ATOM 633 CD1 ILE A 45 -3.060 -4.571 0.257 1.00 0.00 C ATOM 0 H ILE A 45 -4.155 -6.615 3.879 1.00 0.00 H new ATOM 0 HA ILE A 45 -1.296 -6.771 3.226 1.00 0.00 H new ATOM 0 HB ILE A 45 -3.372 -4.561 3.015 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -1.635 -5.993 0.963 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -3.302 -6.413 1.305 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -1.610 -3.153 2.040 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -1.267 -3.557 3.739 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -0.398 -4.396 2.432 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -3.139 -5.051 -0.718 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -4.035 -4.179 0.549 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -2.342 -3.753 0.202 1.00 0.00 H new ATOM 645 N ALA A 46 -0.420 -5.667 5.258 1.00 0.00 N ATOM 646 CA ALA A 46 0.103 -5.200 6.523 1.00 0.00 C ATOM 647 C ALA A 46 0.539 -3.754 6.391 1.00 0.00 C ATOM 648 O ALA A 46 0.037 -2.869 7.080 1.00 0.00 O ATOM 649 CB ALA A 46 1.262 -6.078 6.990 1.00 0.00 C ATOM 0 H ALA A 46 0.291 -5.952 4.584 1.00 0.00 H new ATOM 0 HA ALA A 46 -0.683 -5.264 7.276 1.00 0.00 H new ATOM 0 HB1 ALA A 46 1.638 -5.707 7.943 1.00 0.00 H new ATOM 0 HB2 ALA A 46 0.915 -7.104 7.112 1.00 0.00 H new ATOM 0 HB3 ALA A 46 2.061 -6.050 6.249 1.00 0.00 H new ATOM 655 N TYR A 47 1.468 -3.509 5.497 1.00 0.00 N ATOM 656 CA TYR A 47 1.950 -2.170 5.260 1.00 0.00 C ATOM 657 C TYR A 47 2.516 -2.039 3.870 1.00 0.00 C ATOM 658 O TYR A 47 2.803 -3.045 3.210 1.00 0.00 O ATOM 659 CB TYR A 47 2.980 -1.690 6.326 1.00 0.00 C ATOM 660 CG TYR A 47 3.777 -2.761 7.061 1.00 0.00 C ATOM 661 CD1 TYR A 47 4.737 -3.532 6.415 1.00 0.00 C ATOM 662 CD2 TYR A 47 3.579 -2.972 8.422 1.00 0.00 C ATOM 663 CE1 TYR A 47 5.469 -4.483 7.107 1.00 0.00 C ATOM 664 CE2 TYR A 47 4.311 -3.912 9.117 1.00 0.00 C ATOM 665 CZ TYR A 47 5.252 -4.665 8.459 1.00 0.00 C ATOM 666 OH TYR A 47 5.996 -5.601 9.158 1.00 0.00 O ATOM 0 H TYR A 47 1.907 -4.225 4.919 1.00 0.00 H new ATOM 0 HA TYR A 47 1.085 -1.514 5.351 1.00 0.00 H new ATOM 0 HB2 TYR A 47 3.687 -1.021 5.835 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.445 -1.098 7.069 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.914 -3.387 5.360 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.837 -2.388 8.945 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.207 -5.080 6.591 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.145 -4.055 10.174 1.00 0.00 H new ATOM 0 HH TYR A 47 5.720 -5.603 10.098 1.00 0.00 H new ATOM 676 N GLY A 48 2.631 -0.820 3.418 1.00 0.00 N ATOM 677 CA GLY A 48 3.206 -0.548 2.136 1.00 0.00 C ATOM 678 C GLY A 48 4.654 -0.222 2.299 1.00 0.00 C ATOM 679 O GLY A 48 5.000 0.855 2.792 1.00 0.00 O ATOM 0 H GLY A 48 2.328 0.009 3.930 1.00 0.00 H new ATOM 0 HA2 GLY A 48 3.088 -1.412 1.482 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.686 0.284 1.661 1.00 0.00 H new ATOM 683 N VAL A 49 5.495 -1.138 1.914 1.00 0.00 N ATOM 684 CA VAL A 49 6.913 -1.000 2.083 1.00 0.00 C ATOM 685 C VAL A 49 7.537 -0.253 0.895 1.00 0.00 C ATOM 686 O VAL A 49 7.593 -0.764 -0.232 1.00 0.00 O ATOM 687 CB VAL A 49 7.605 -2.399 2.313 1.00 0.00 C ATOM 688 CG1 VAL A 49 9.122 -2.302 2.235 1.00 0.00 C ATOM 689 CG2 VAL A 49 7.206 -2.964 3.673 1.00 0.00 C ATOM 0 H VAL A 49 5.213 -2.011 1.469 1.00 0.00 H new ATOM 0 HA VAL A 49 7.085 -0.403 2.979 1.00 0.00 H new ATOM 0 HB VAL A 49 7.266 -3.063 1.518 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.558 -3.287 2.399 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.413 -1.935 1.251 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.482 -1.614 3.000 1.00 0.00 H new ATOM 0 HG21 VAL A 49 7.689 -3.930 3.822 1.00 0.00 H new ATOM 0 HG22 VAL A 49 7.519 -2.277 4.459 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.124 -3.090 3.711 1.00 0.00 H new ATOM 699 N CYS A 50 7.927 0.971 1.138 1.00 0.00 N ATOM 700 CA CYS A 50 8.664 1.749 0.169 1.00 0.00 C ATOM 701 C CYS A 50 10.150 1.553 0.425 1.00 0.00 C ATOM 702 O CYS A 50 10.628 1.771 1.551 1.00 0.00 O ATOM 703 CB CYS A 50 8.290 3.238 0.218 1.00 0.00 C ATOM 704 SG CYS A 50 6.924 3.744 -0.898 1.00 0.00 S ATOM 0 H CYS A 50 7.744 1.460 2.014 1.00 0.00 H new ATOM 0 HA CYS A 50 8.407 1.402 -0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 50 8.013 3.492 1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 50 9.174 3.826 -0.029 1.00 0.00 H new ATOM 709 N PRO A 51 10.897 1.112 -0.594 1.00 0.00 N ATOM 710 CA PRO A 51 12.312 0.790 -0.462 1.00 0.00 C ATOM 711 C PRO A 51 13.212 2.029 -0.397 1.00 0.00 C ATOM 712 O PRO A 51 13.834 2.422 -1.391 1.00 0.00 O ATOM 713 CB PRO A 51 12.618 -0.040 -1.728 1.00 0.00 C ATOM 714 CG PRO A 51 11.304 -0.238 -2.414 1.00 0.00 C ATOM 715 CD PRO A 51 10.431 0.887 -1.965 1.00 0.00 C ATOM 0 HA PRO A 51 12.512 0.262 0.470 1.00 0.00 H new ATOM 0 HB2 PRO A 51 13.323 0.481 -2.376 1.00 0.00 H new ATOM 0 HB3 PRO A 51 13.071 -0.997 -1.468 1.00 0.00 H new ATOM 0 HG2 PRO A 51 11.424 -0.230 -3.497 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.867 -1.201 -2.149 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.556 1.773 -2.588 1.00 0.00 H new ATOM 0 HD3 PRO A 51 9.375 0.621 -1.997 1.00 0.00 H new