USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 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 4 HIS : no HD1:sc= -0.0304 X(o=-0.03,f=0) USER MOD Single : A 10 SER OG : rot 65:sc= -1.87! USER MOD Single : A 14 GLN : amide:sc= -1.48 K(o=-1.5,f=-5.9!) USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= -0.0844 (180deg=-0.328) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 43:sc= 0.687 USER MOD ----------------------------------------------------------------- ATOM 27 N CYS A 2 7.931 -1.963 0.491 1.00 0.00 N ATOM 28 CA CYS A 2 6.558 -1.961 0.017 1.00 0.00 C ATOM 29 C CYS A 2 5.613 -2.346 1.138 1.00 0.00 C ATOM 30 O CYS A 2 5.985 -3.066 2.065 1.00 0.00 O ATOM 31 CB CYS A 2 6.380 -2.916 -1.172 1.00 0.00 C ATOM 32 SG CYS A 2 6.588 -4.686 -0.769 1.00 0.00 S ATOM 0 HA CYS A 2 6.321 -0.951 -0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.386 -2.768 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.098 -2.647 -1.947 1.00 0.00 H new ATOM 37 N LEU A 3 4.403 -1.841 1.056 1.00 0.00 N ATOM 38 CA LEU A 3 3.375 -2.138 2.030 1.00 0.00 C ATOM 39 C LEU A 3 2.661 -3.434 1.664 1.00 0.00 C ATOM 40 O LEU A 3 2.289 -3.634 0.509 1.00 0.00 O ATOM 41 CB LEU A 3 2.384 -0.983 2.070 1.00 0.00 C ATOM 42 CG LEU A 3 2.965 0.369 2.495 1.00 0.00 C ATOM 43 CD1 LEU A 3 1.927 1.467 2.350 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.471 0.315 3.926 1.00 0.00 C ATOM 0 H LEU A 3 4.103 -1.212 0.311 1.00 0.00 H new ATOM 0 HA LEU A 3 3.828 -2.264 3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.940 -0.873 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.577 -1.243 2.754 1.00 0.00 H new ATOM 0 HG LEU A 3 3.806 0.594 1.839 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.359 2.419 2.657 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.609 1.532 1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.067 1.240 2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.879 1.287 4.205 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.648 0.062 4.594 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.250 -0.443 4.008 1.00 0.00 H new ATOM 56 N HIS A 4 2.476 -4.313 2.639 1.00 0.00 N ATOM 57 CA HIS A 4 1.841 -5.604 2.383 1.00 0.00 C ATOM 58 C HIS A 4 0.331 -5.513 2.601 1.00 0.00 C ATOM 59 O HIS A 4 -0.191 -4.441 2.911 1.00 0.00 O ATOM 60 CB HIS A 4 2.452 -6.716 3.257 1.00 0.00 C ATOM 61 CG HIS A 4 2.014 -6.702 4.692 1.00 0.00 C ATOM 62 ND1 HIS A 4 1.427 -7.785 5.311 1.00 0.00 N ATOM 63 CD2 HIS A 4 2.086 -5.735 5.627 1.00 0.00 C ATOM 64 CE1 HIS A 4 1.158 -7.479 6.565 1.00 0.00 C ATOM 65 NE2 HIS A 4 1.550 -6.241 6.781 1.00 0.00 N ATOM 0 H HIS A 4 2.753 -4.160 3.609 1.00 0.00 H new ATOM 0 HA HIS A 4 2.026 -5.865 1.341 1.00 0.00 H new ATOM 0 HB2 HIS A 4 2.195 -7.682 2.823 1.00 0.00 H new ATOM 0 HB3 HIS A 4 3.538 -6.630 3.223 1.00 0.00 H new ATOM 0 HD2 HIS A 4 2.492 -4.743 5.491 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.695 -8.132 7.290 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.468 -5.740 7.665 1.00 0.00 H new ATOM 74 N ALA A 5 -0.355 -6.640 2.446 1.00 0.00 N ATOM 75 CA ALA A 5 -1.805 -6.689 2.574 1.00 0.00 C ATOM 76 C ALA A 5 -2.258 -6.271 3.968 1.00 0.00 C ATOM 77 O ALA A 5 -1.964 -6.936 4.963 1.00 0.00 O ATOM 78 CB ALA A 5 -2.322 -8.079 2.248 1.00 0.00 C ATOM 0 H ALA A 5 0.076 -7.539 2.230 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.223 -5.980 1.860 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -3.407 -8.097 2.349 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.049 -8.338 1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.882 -8.801 2.935 1.00 0.00 H new ATOM 84 N GLY A 6 -2.968 -5.160 4.023 1.00 0.00 N ATOM 85 CA GLY A 6 -3.492 -4.669 5.280 1.00 0.00 C ATOM 86 C GLY A 6 -2.786 -3.417 5.752 1.00 0.00 C ATOM 87 O GLY A 6 -2.834 -3.078 6.935 1.00 0.00 O ATOM 0 H GLY A 6 -3.194 -4.583 3.213 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.557 -4.463 5.170 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.394 -5.445 6.039 1.00 0.00 H new ATOM 91 N ALA A 7 -2.107 -2.736 4.840 1.00 0.00 N ATOM 92 CA ALA A 7 -1.432 -1.485 5.181 1.00 0.00 C ATOM 93 C ALA A 7 -2.268 -0.304 4.720 1.00 0.00 C ATOM 94 O ALA A 7 -2.959 -0.399 3.727 1.00 0.00 O ATOM 95 CB ALA A 7 -0.052 -1.443 4.552 1.00 0.00 C ATOM 0 H ALA A 7 -2.007 -3.022 3.866 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.315 -1.428 6.263 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.439 -0.506 4.814 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.542 -2.279 4.921 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.144 -1.513 3.468 1.00 0.00 H new ATOM 101 N ALA A 8 -2.225 0.803 5.437 1.00 0.00 N ATOM 102 CA ALA A 8 -3.037 1.951 5.061 1.00 0.00 C ATOM 103 C ALA A 8 -2.386 2.753 3.943 1.00 0.00 C ATOM 104 O ALA A 8 -1.252 3.213 4.070 1.00 0.00 O ATOM 105 CB ALA A 8 -3.316 2.841 6.258 1.00 0.00 C ATOM 0 H ALA A 8 -1.649 0.934 6.268 1.00 0.00 H new ATOM 0 HA ALA A 8 -3.987 1.566 4.690 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.924 3.690 5.946 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.850 2.271 7.018 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.374 3.202 6.671 1.00 0.00 H new ATOM 111 N CYS A 9 -3.110 2.903 2.844 1.00 0.00 N ATOM 112 CA CYS A 9 -2.630 3.691 1.715 1.00 0.00 C ATOM 113 C CYS A 9 -3.806 4.329 0.974 1.00 0.00 C ATOM 114 O CYS A 9 -4.939 4.265 1.441 1.00 0.00 O ATOM 115 CB CYS A 9 -1.828 2.810 0.760 1.00 0.00 C ATOM 116 SG CYS A 9 -2.845 1.707 -0.269 1.00 0.00 S ATOM 0 H CYS A 9 -4.033 2.490 2.708 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.983 4.482 2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.232 3.449 0.108 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.130 2.206 1.340 1.00 0.00 H new ATOM 121 N SER A 10 -3.526 4.946 -0.177 1.00 0.00 N ATOM 122 CA SER A 10 -4.555 5.587 -1.007 1.00 0.00 C ATOM 123 C SER A 10 -5.094 6.846 -0.335 1.00 0.00 C ATOM 124 O SER A 10 -6.120 7.399 -0.736 1.00 0.00 O ATOM 125 CB SER A 10 -5.705 4.616 -1.302 1.00 0.00 C ATOM 126 OG SER A 10 -5.214 3.375 -1.769 1.00 0.00 O ATOM 0 H SER A 10 -2.584 5.016 -0.561 1.00 0.00 H new ATOM 0 HA SER A 10 -4.088 5.870 -1.950 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.295 4.461 -0.399 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.371 5.051 -2.047 1.00 0.00 H new ATOM 0 HG SER A 10 -4.702 2.937 -1.057 1.00 0.00 H new ATOM 132 N GLY A 11 -4.385 7.294 0.687 1.00 0.00 N ATOM 133 CA GLY A 11 -4.785 8.484 1.408 1.00 0.00 C ATOM 134 C GLY A 11 -3.994 9.696 0.975 1.00 0.00 C ATOM 135 O GLY A 11 -3.294 9.637 -0.036 1.00 0.00 O ATOM 0 H GLY A 11 -3.533 6.852 1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.847 8.667 1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -4.648 8.324 2.477 1.00 0.00 H new ATOM 139 N PRO A 12 -4.103 10.820 1.709 1.00 0.00 N ATOM 140 CA PRO A 12 -3.315 12.026 1.450 1.00 0.00 C ATOM 141 C PRO A 12 -1.836 11.721 1.258 1.00 0.00 C ATOM 142 O PRO A 12 -1.352 10.709 1.771 1.00 0.00 O ATOM 143 CB PRO A 12 -3.526 12.865 2.708 1.00 0.00 C ATOM 144 CG PRO A 12 -4.868 12.458 3.203 1.00 0.00 C ATOM 145 CD PRO A 12 -5.030 11.008 2.836 1.00 0.00 C ATOM 0 HA PRO A 12 -3.625 12.524 0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.752 12.669 3.451 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.491 13.931 2.485 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.944 12.597 4.281 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.651 13.064 2.748 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.780 10.354 3.672 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.057 10.781 2.550 1.00 0.00 H new ATOM 153 N ILE A 13 -1.142 12.637 0.576 1.00 0.00 N ATOM 154 CA ILE A 13 0.232 12.443 0.070 1.00 0.00 C ATOM 155 C ILE A 13 0.969 11.253 0.705 1.00 0.00 C ATOM 156 O ILE A 13 1.586 11.351 1.769 1.00 0.00 O ATOM 157 CB ILE A 13 1.070 13.737 0.223 1.00 0.00 C ATOM 158 CG1 ILE A 13 2.510 13.509 -0.254 1.00 0.00 C ATOM 159 CG2 ILE A 13 1.039 14.239 1.660 1.00 0.00 C ATOM 160 CD1 ILE A 13 3.401 14.725 -0.122 1.00 0.00 C ATOM 0 H ILE A 13 -1.523 13.556 0.352 1.00 0.00 H new ATOM 0 HA ILE A 13 0.120 12.205 -0.988 1.00 0.00 H new ATOM 0 HB ILE A 13 0.625 14.508 -0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.945 12.688 0.316 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.491 13.197 -1.298 1.00 0.00 H new ATOM 0 HG21 ILE A 13 1.635 15.148 1.741 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.010 14.453 1.949 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.450 13.476 2.321 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.402 14.483 -0.480 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.991 15.542 -0.715 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.453 15.026 0.924 1.00 0.00 H new ATOM 172 N GLN A 14 0.867 10.114 0.038 1.00 0.00 N ATOM 173 CA GLN A 14 1.485 8.886 0.505 1.00 0.00 C ATOM 174 C GLN A 14 2.340 8.280 -0.585 1.00 0.00 C ATOM 175 O GLN A 14 1.837 7.566 -1.455 1.00 0.00 O ATOM 176 CB GLN A 14 0.411 7.881 0.953 1.00 0.00 C ATOM 177 CG GLN A 14 0.934 6.460 1.169 1.00 0.00 C ATOM 178 CD GLN A 14 0.383 5.469 0.148 1.00 0.00 C ATOM 179 OE1 GLN A 14 -0.737 5.627 -0.343 1.00 0.00 O ATOM 180 NE2 GLN A 14 1.162 4.445 -0.179 1.00 0.00 N ATOM 0 H GLN A 14 0.355 10.016 -0.839 1.00 0.00 H new ATOM 0 HA GLN A 14 2.120 9.123 1.359 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.038 8.236 1.881 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.381 7.855 0.205 1.00 0.00 H new ATOM 0 HG2 GLN A 14 2.023 6.465 1.113 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.668 6.128 2.172 1.00 0.00 H new ATOM 0 HE21 GLN A 14 2.083 4.348 0.249 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.840 3.755 -0.858 1.00 0.00 H new ATOM 189 N LYS A 15 3.618 8.598 -0.594 1.00 0.00 N ATOM 190 CA LYS A 15 4.513 7.853 -1.442 1.00 0.00 C ATOM 191 C LYS A 15 5.146 6.727 -0.645 1.00 0.00 C ATOM 192 O LYS A 15 6.087 6.944 0.116 1.00 0.00 O ATOM 193 CB LYS A 15 5.586 8.765 -2.033 1.00 0.00 C ATOM 194 CG LYS A 15 5.069 9.680 -3.129 1.00 0.00 C ATOM 195 CD LYS A 15 6.189 10.502 -3.748 1.00 0.00 C ATOM 196 CE LYS A 15 6.767 11.502 -2.759 1.00 0.00 C ATOM 197 NZ LYS A 15 5.743 12.468 -2.284 1.00 0.00 N ATOM 0 H LYS A 15 4.046 9.342 -0.043 1.00 0.00 H new ATOM 0 HA LYS A 15 3.945 7.429 -2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.014 9.373 -1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 15 6.392 8.151 -2.434 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.584 9.084 -3.902 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.311 10.347 -2.719 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.979 9.836 -4.096 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.811 11.032 -4.622 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.185 10.968 -1.906 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.587 12.045 -3.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.214 13.289 -1.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.164 12.784 -3.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.133 12.008 -1.578 1.00 0.00 H new ATOM 211 N ILE A 16 4.655 5.530 -0.920 1.00 0.00 N ATOM 212 CA ILE A 16 5.167 4.257 -0.422 1.00 0.00 C ATOM 213 C ILE A 16 4.428 3.191 -1.198 1.00 0.00 C ATOM 214 O ILE A 16 3.292 2.867 -0.860 1.00 0.00 O ATOM 215 CB ILE A 16 4.891 3.958 1.078 1.00 0.00 C ATOM 216 CG1 ILE A 16 5.403 5.061 1.998 1.00 0.00 C ATOM 217 CG2 ILE A 16 5.537 2.624 1.456 1.00 0.00 C ATOM 218 CD1 ILE A 16 5.286 4.733 3.467 1.00 0.00 C ATOM 0 H ILE A 16 3.845 5.410 -1.529 1.00 0.00 H new ATOM 0 HA ILE A 16 6.250 4.284 -0.540 1.00 0.00 H new ATOM 0 HB ILE A 16 3.810 3.908 1.210 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.448 5.262 1.762 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.849 5.977 1.795 1.00 0.00 H new ATOM 0 HG21 ILE A 16 5.345 2.412 2.508 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.115 1.828 0.842 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.612 2.680 1.288 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.670 5.565 4.057 1.00 0.00 H new ATOM 0 HD12 ILE A 16 4.240 4.562 3.719 1.00 0.00 H new ATOM 0 HD13 ILE A 16 5.864 3.835 3.686 1.00 0.00 H new ATOM 230 N PRO A 17 5.018 2.640 -2.245 1.00 0.00 N ATOM 231 CA PRO A 17 4.300 1.705 -3.085 1.00 0.00 C ATOM 232 C PRO A 17 4.045 0.403 -2.353 1.00 0.00 C ATOM 233 O PRO A 17 4.966 -0.206 -1.807 1.00 0.00 O ATOM 234 CB PRO A 17 5.230 1.500 -4.282 1.00 0.00 C ATOM 235 CG PRO A 17 6.594 1.831 -3.775 1.00 0.00 C ATOM 236 CD PRO A 17 6.411 2.843 -2.675 1.00 0.00 C ATOM 0 HA PRO A 17 3.316 2.070 -3.380 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.183 0.474 -4.647 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.951 2.147 -5.114 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.095 0.938 -3.401 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.217 2.235 -4.573 1.00 0.00 H new ATOM 0 HD2 PRO A 17 7.111 2.676 -1.857 1.00 0.00 H new ATOM 0 HD3 PRO A 17 6.576 3.859 -3.034 1.00 0.00 H new ATOM 244 N CYS A 18 2.798 -0.017 -2.312 1.00 0.00 N ATOM 245 CA CYS A 18 2.476 -1.270 -1.679 1.00 0.00 C ATOM 246 C CYS A 18 2.722 -2.384 -2.658 1.00 0.00 C ATOM 247 O CYS A 18 2.523 -2.214 -3.863 1.00 0.00 O ATOM 248 CB CYS A 18 1.015 -1.326 -1.242 1.00 0.00 C ATOM 249 SG CYS A 18 0.358 0.209 -0.522 1.00 0.00 S ATOM 0 H CYS A 18 2.003 0.486 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 18 3.104 -1.372 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.405 -1.593 -2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.902 -2.127 -0.512 1.00 0.00 H new ATOM 254 N CYS A 19 3.169 -3.520 -2.170 1.00 0.00 N ATOM 255 CA CYS A 19 3.207 -4.677 -3.017 1.00 0.00 C ATOM 256 C CYS A 19 1.830 -5.279 -2.982 1.00 0.00 C ATOM 257 O CYS A 19 1.554 -6.254 -2.287 1.00 0.00 O ATOM 258 CB CYS A 19 4.264 -5.642 -2.514 1.00 0.00 C ATOM 259 SG CYS A 19 4.691 -5.431 -0.748 1.00 0.00 S ATOM 0 H CYS A 19 3.502 -3.661 -1.216 1.00 0.00 H new ATOM 0 HA CYS A 19 3.474 -4.427 -4.044 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.914 -6.662 -2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.167 -5.519 -3.112 1.00 0.00 H new ATOM 264 N GLY A 20 0.970 -4.640 -3.740 1.00 0.00 N ATOM 265 CA GLY A 20 -0.426 -4.905 -3.663 1.00 0.00 C ATOM 266 C GLY A 20 -1.198 -3.869 -4.446 1.00 0.00 C ATOM 267 O GLY A 20 -0.595 -2.983 -5.059 1.00 0.00 O ATOM 0 H GLY A 20 1.229 -3.926 -4.421 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.637 -5.900 -4.056 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.748 -4.899 -2.622 1.00 0.00 H new ATOM 271 N THR A 21 -2.510 -3.957 -4.426 1.00 0.00 N ATOM 272 CA THR A 21 -3.346 -2.908 -4.983 1.00 0.00 C ATOM 273 C THR A 21 -3.803 -1.971 -3.861 1.00 0.00 C ATOM 274 O THR A 21 -4.229 -2.431 -2.808 1.00 0.00 O ATOM 275 CB THR A 21 -4.574 -3.505 -5.689 1.00 0.00 C ATOM 276 OG1 THR A 21 -4.165 -4.587 -6.540 1.00 0.00 O ATOM 277 CG2 THR A 21 -5.286 -2.449 -6.517 1.00 0.00 C ATOM 0 H THR A 21 -3.024 -4.744 -4.030 1.00 0.00 H new ATOM 0 HA THR A 21 -2.763 -2.351 -5.717 1.00 0.00 H new ATOM 0 HB THR A 21 -5.263 -3.875 -4.929 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.950 -4.966 -6.987 1.00 0.00 H new ATOM 0 HG21 THR A 21 -6.152 -2.894 -7.008 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.614 -1.638 -5.867 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.604 -2.057 -7.271 1.00 0.00 H new ATOM 285 N CYS A 22 -3.683 -0.667 -4.062 1.00 0.00 N ATOM 286 CA CYS A 22 -4.110 0.295 -3.061 1.00 0.00 C ATOM 287 C CYS A 22 -5.621 0.515 -3.130 1.00 0.00 C ATOM 288 O CYS A 22 -6.142 0.999 -4.137 1.00 0.00 O ATOM 289 CB CYS A 22 -3.357 1.611 -3.250 1.00 0.00 C ATOM 290 SG CYS A 22 -1.974 1.846 -2.097 1.00 0.00 S ATOM 0 H CYS A 22 -3.294 -0.253 -4.909 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.877 -0.100 -2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.977 1.656 -4.271 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.057 2.438 -3.134 1.00 0.00 H new ATOM 295 N SER A 23 -6.320 0.147 -2.062 1.00 0.00 N ATOM 296 CA SER A 23 -7.773 0.197 -2.040 1.00 0.00 C ATOM 297 C SER A 23 -8.298 0.517 -0.636 1.00 0.00 C ATOM 298 O SER A 23 -8.022 -0.212 0.310 1.00 0.00 O ATOM 299 CB SER A 23 -8.327 -1.158 -2.494 1.00 0.00 C ATOM 300 OG SER A 23 -9.729 -1.108 -2.708 1.00 0.00 O ATOM 0 H SER A 23 -5.899 -0.191 -1.197 1.00 0.00 H new ATOM 0 HA SER A 23 -8.102 0.988 -2.714 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.829 -1.465 -3.414 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.101 -1.914 -1.742 1.00 0.00 H new ATOM 0 HG SER A 23 -10.047 -1.988 -2.998 1.00 0.00 H new ATOM 306 N ARG A 24 -9.035 1.624 -0.516 1.00 0.00 N ATOM 307 CA ARG A 24 -9.777 1.958 0.713 1.00 0.00 C ATOM 308 C ARG A 24 -8.873 2.095 1.935 1.00 0.00 C ATOM 309 O ARG A 24 -9.199 1.551 2.990 1.00 0.00 O ATOM 310 CB ARG A 24 -10.815 0.877 1.030 1.00 0.00 C ATOM 311 CG ARG A 24 -11.744 0.524 -0.109 1.00 0.00 C ATOM 312 CD ARG A 24 -12.718 -0.560 0.312 1.00 0.00 C ATOM 313 NE ARG A 24 -13.603 -0.954 -0.781 1.00 0.00 N ATOM 314 CZ ARG A 24 -14.751 -1.608 -0.618 1.00 0.00 C ATOM 315 NH1 ARG A 24 -15.158 -1.955 0.596 1.00 0.00 N ATOM 316 NH2 ARG A 24 -15.492 -1.917 -1.675 1.00 0.00 N ATOM 0 H ARG A 24 -9.137 2.314 -1.261 1.00 0.00 H new ATOM 0 HA ARG A 24 -10.253 2.918 0.515 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.292 -0.026 1.344 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.415 1.209 1.878 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.293 1.411 -0.426 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.163 0.185 -0.967 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.163 -1.431 0.661 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.315 -0.205 1.152 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.323 -0.712 -1.732 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.590 -1.721 1.411 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.039 -2.456 0.715 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.182 -1.653 -2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.372 -2.418 -1.552 1.00 0.00 H new ATOM 330 N ARG A 25 -7.761 2.818 1.816 1.00 0.00 N ATOM 331 CA ARG A 25 -6.812 2.933 2.922 1.00 0.00 C ATOM 332 C ARG A 25 -6.214 1.584 3.265 1.00 0.00 C ATOM 333 O ARG A 25 -5.838 1.336 4.408 1.00 0.00 O ATOM 334 CB ARG A 25 -7.464 3.545 4.165 1.00 0.00 C ATOM 335 CG ARG A 25 -7.461 5.056 4.164 1.00 0.00 C ATOM 336 CD ARG A 25 -8.278 5.615 5.312 1.00 0.00 C ATOM 337 NE ARG A 25 -7.734 5.234 6.614 1.00 0.00 N ATOM 338 CZ ARG A 25 -7.359 6.107 7.548 1.00 0.00 C ATOM 339 NH1 ARG A 25 -7.452 7.412 7.319 1.00 0.00 N ATOM 340 NH2 ARG A 25 -6.889 5.672 8.711 1.00 0.00 N ATOM 0 H ARG A 25 -7.496 3.329 0.974 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.015 3.600 2.592 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.493 3.191 4.238 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.941 3.189 5.053 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.436 5.419 4.236 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.863 5.421 3.219 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.310 6.702 5.237 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.305 5.260 5.231 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.636 4.240 6.820 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.811 7.749 6.426 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.164 8.077 8.036 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.815 4.670 8.889 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.602 6.339 9.427 1.00 0.00 H new ATOM 354 N LYS A 26 -6.136 0.708 2.277 1.00 0.00 N ATOM 355 CA LYS A 26 -5.551 -0.602 2.481 1.00 0.00 C ATOM 356 C LYS A 26 -4.735 -1.016 1.266 1.00 0.00 C ATOM 357 O LYS A 26 -5.178 -0.873 0.131 1.00 0.00 O ATOM 358 CB LYS A 26 -6.625 -1.667 2.717 1.00 0.00 C ATOM 359 CG LYS A 26 -7.898 -1.157 3.380 1.00 0.00 C ATOM 360 CD LYS A 26 -9.012 -2.189 3.307 1.00 0.00 C ATOM 361 CE LYS A 26 -8.859 -3.249 4.383 1.00 0.00 C ATOM 362 NZ LYS A 26 -9.839 -4.354 4.222 1.00 0.00 N ATOM 0 H LYS A 26 -6.470 0.882 1.329 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.913 -0.530 3.362 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.887 -2.117 1.759 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.202 -2.458 3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.694 -0.912 4.422 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.220 -0.236 2.893 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.976 -1.693 3.417 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.007 -2.662 2.325 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.848 -3.654 4.351 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.988 -2.791 5.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.699 -5.055 4.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.805 -3.972 4.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.700 -4.809 3.297 1.00 0.00 H new ATOM 376 N CYS A 27 -3.544 -1.511 1.511 1.00 0.00 N ATOM 377 CA CYS A 27 -2.765 -2.156 0.489 1.00 0.00 C ATOM 378 C CYS A 27 -3.192 -3.607 0.446 1.00 0.00 C ATOM 379 O CYS A 27 -3.136 -4.289 1.471 1.00 0.00 O ATOM 380 CB CYS A 27 -1.277 -2.064 0.806 1.00 0.00 C ATOM 381 SG CYS A 27 -0.665 -0.375 1.144 1.00 0.00 S ATOM 0 H CYS A 27 -3.091 -1.476 2.424 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.929 -1.670 -0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.065 -2.691 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.716 -2.477 -0.032 1.00 0.00 H new ATOM 386 N THR A 28 -3.647 -4.056 -0.709 1.00 0.00 N ATOM 387 CA THR A 28 -4.204 -5.391 -0.841 1.00 0.00 C ATOM 388 C THR A 28 -3.273 -6.279 -1.660 1.00 0.00 C ATOM 389 O THR A 28 -3.211 -6.096 -2.896 1.00 0.00 O ATOM 390 CB THR A 28 -5.607 -5.353 -1.496 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.506 -4.949 -2.866 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.529 -4.389 -0.762 1.00 0.00 C ATOM 393 OXT THR A 28 -2.608 -7.153 -1.071 1.00 0.00 O ATOM 0 H THR A 28 -3.642 -3.514 -1.573 1.00 0.00 H new ATOM 0 HA THR A 28 -4.306 -5.808 0.161 1.00 0.00 H new ATOM 0 HB THR A 28 -6.025 -6.358 -1.438 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.743 -5.399 -3.284 1.00 0.00 H new ATOM 0 HG21 THR A 28 -7.507 -4.383 -1.244 1.00 0.00 H new ATOM 0 HG22 THR A 28 -6.637 -4.707 0.275 1.00 0.00 H new ATOM 0 HG23 THR A 28 -6.104 -3.386 -0.791 1.00 0.00 H new