USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 229 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 SER OG : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl -112:sc= -1.37 (180deg=-1.61) USER MOD Single : A 10 GLN : amide:sc= -1.22 K(o=-1.2,f=-1.9) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0915) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.0629 X(o=-0.063,f=-0.33) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 28 SER OG : rot 79:sc= 0.885 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -10.547 -3.616 1.179 1.00 0.00 N ATOM 11 CA LEU A 2 -9.851 -2.955 0.085 1.00 0.00 C ATOM 12 C LEU A 2 -10.856 -2.273 -0.838 1.00 0.00 C ATOM 13 O LEU A 2 -12.001 -2.716 -0.936 1.00 0.00 O ATOM 14 CB LEU A 2 -9.002 -3.953 -0.723 1.00 0.00 C ATOM 15 CG LEU A 2 -7.698 -4.432 -0.064 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.974 -5.308 1.149 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.848 -5.188 -1.072 1.00 0.00 C ATOM 0 HA LEU A 2 -9.184 -2.208 0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.616 -4.827 -0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.753 -3.493 -1.679 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.154 -3.551 0.277 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.030 -5.628 1.589 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.544 -4.741 1.885 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.547 -6.183 0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.927 -5.522 -0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.401 -6.053 -1.438 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.605 -4.532 -1.908 1.00 0.00 H new ATOM 29 N ILE A 3 -10.418 -1.196 -1.505 1.00 0.00 N ATOM 30 CA ILE A 3 -11.249 -0.473 -2.485 1.00 0.00 C ATOM 31 C ILE A 3 -12.288 0.416 -1.782 1.00 0.00 C ATOM 32 O ILE A 3 -12.661 0.146 -0.638 1.00 0.00 O ATOM 33 CB ILE A 3 -11.946 -1.452 -3.470 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.912 -2.377 -4.122 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.715 -0.696 -4.544 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.521 -3.428 -5.023 1.00 0.00 C ATOM 0 H ILE A 3 -9.485 -0.802 -1.384 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.585 0.169 -3.063 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.655 -2.052 -2.900 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.213 -1.775 -4.702 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.335 -2.871 -3.340 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.192 -1.407 -5.219 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.477 -0.073 -4.076 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.028 -0.066 -5.108 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.730 -4.045 -5.449 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.199 -4.055 -4.444 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.074 -2.942 -5.827 1.00 0.00 H new ATOM 48 N GLU A 4 -12.726 1.480 -2.479 1.00 0.00 N ATOM 49 CA GLU A 4 -13.674 2.478 -1.950 1.00 0.00 C ATOM 50 C GLU A 4 -12.956 3.454 -1.018 1.00 0.00 C ATOM 51 O GLU A 4 -12.099 3.047 -0.235 1.00 0.00 O ATOM 52 CB GLU A 4 -14.858 1.810 -1.233 1.00 0.00 C ATOM 53 CG GLU A 4 -15.928 2.784 -0.762 1.00 0.00 C ATOM 54 CD GLU A 4 -17.153 2.082 -0.219 1.00 0.00 C ATOM 55 OE1 GLU A 4 -17.095 1.559 0.915 1.00 0.00 O ATOM 56 OE2 GLU A 4 -18.183 2.038 -0.928 1.00 0.00 O ATOM 0 H GLU A 4 -12.429 1.673 -3.435 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.077 3.035 -2.795 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -15.314 1.084 -1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -14.482 1.256 -0.373 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.511 3.430 0.011 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -16.220 3.427 -1.592 1.00 0.00 H new ATOM 63 N SER A 5 -13.320 4.740 -1.116 1.00 0.00 N ATOM 64 CA SER A 5 -12.661 5.820 -0.372 1.00 0.00 C ATOM 65 C SER A 5 -11.283 6.126 -0.973 1.00 0.00 C ATOM 66 O SER A 5 -10.790 5.378 -1.816 1.00 0.00 O ATOM 67 CB SER A 5 -12.557 5.474 1.118 1.00 0.00 C ATOM 68 OG SER A 5 -13.841 5.243 1.678 1.00 0.00 O ATOM 0 H SER A 5 -14.081 5.060 -1.715 1.00 0.00 H new ATOM 0 HA SER A 5 -13.271 6.719 -0.458 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.936 4.588 1.247 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.065 6.288 1.650 1.00 0.00 H new ATOM 0 HG SER A 5 -13.749 5.022 2.628 1.00 0.00 H new ATOM 74 N ILE A 6 -10.680 7.247 -0.573 1.00 0.00 N ATOM 75 CA ILE A 6 -9.392 7.664 -1.131 1.00 0.00 C ATOM 76 C ILE A 6 -8.505 8.313 -0.061 1.00 0.00 C ATOM 77 O ILE A 6 -8.511 9.534 0.118 1.00 0.00 O ATOM 78 CB ILE A 6 -9.574 8.654 -2.314 1.00 0.00 C ATOM 79 CG1 ILE A 6 -10.402 8.012 -3.434 1.00 0.00 C ATOM 80 CG2 ILE A 6 -8.223 9.109 -2.859 1.00 0.00 C ATOM 81 CD1 ILE A 6 -10.657 8.929 -4.610 1.00 0.00 C ATOM 0 H ILE A 6 -11.060 7.879 0.131 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.905 6.761 -1.500 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.107 9.527 -1.939 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.887 7.119 -3.787 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.359 7.687 -3.025 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.379 9.801 -3.686 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.661 9.608 -2.069 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.662 8.243 -3.211 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.248 8.403 -5.360 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.201 9.811 -4.272 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.706 9.234 -5.046 1.00 0.00 H new ATOM 93 N ALA A 7 -7.771 7.484 0.666 1.00 0.00 N ATOM 94 CA ALA A 7 -6.781 7.958 1.629 1.00 0.00 C ATOM 95 C ALA A 7 -5.402 8.021 0.973 1.00 0.00 C ATOM 96 O ALA A 7 -5.189 7.410 -0.073 1.00 0.00 O ATOM 97 CB ALA A 7 -6.752 7.054 2.854 1.00 0.00 C ATOM 0 H ALA A 7 -7.842 6.468 0.608 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.059 8.961 1.954 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.008 7.423 3.561 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.734 7.052 3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.493 6.039 2.551 1.00 0.00 H new ATOM 103 N CYS A 8 -4.475 8.777 1.548 1.00 0.00 N ATOM 104 CA CYS A 8 -3.140 8.867 0.975 1.00 0.00 C ATOM 105 C CYS A 8 -2.048 8.633 2.017 1.00 0.00 C ATOM 106 O CYS A 8 -1.858 9.419 2.951 1.00 0.00 O ATOM 107 CB CYS A 8 -2.961 10.219 0.278 1.00 0.00 C ATOM 108 SG CYS A 8 -1.236 10.692 -0.094 1.00 0.00 S ATOM 0 H CYS A 8 -4.619 9.327 2.395 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.038 8.072 0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.524 10.204 -0.655 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.404 10.993 0.905 1.00 0.00 H new ATOM 113 N MET A 9 -1.351 7.523 1.836 1.00 0.00 N ATOM 114 CA MET A 9 -0.154 7.189 2.593 1.00 0.00 C ATOM 115 C MET A 9 1.031 7.126 1.641 1.00 0.00 C ATOM 116 O MET A 9 0.897 6.685 0.495 1.00 0.00 O ATOM 117 CB MET A 9 -0.321 5.838 3.291 1.00 0.00 C ATOM 118 CG MET A 9 -1.473 5.798 4.279 1.00 0.00 C ATOM 119 SD MET A 9 -1.171 6.788 5.757 1.00 0.00 S ATOM 120 CE MET A 9 0.134 5.839 6.538 1.00 0.00 C ATOM 0 H MET A 9 -1.605 6.816 1.147 1.00 0.00 H new ATOM 0 HA MET A 9 0.014 7.953 3.352 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.474 5.066 2.537 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.603 5.593 3.814 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.378 6.156 3.788 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.657 4.764 4.572 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.242 5.393 7.459 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.465 5.051 5.862 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.973 6.495 6.769 1.00 0.00 H new ATOM 130 N GLN A 10 2.183 7.564 2.119 1.00 0.00 N ATOM 131 CA GLN A 10 3.378 7.650 1.293 1.00 0.00 C ATOM 132 C GLN A 10 3.933 6.265 0.973 1.00 0.00 C ATOM 133 O GLN A 10 3.588 5.276 1.622 1.00 0.00 O ATOM 134 CB GLN A 10 4.460 8.486 1.992 1.00 0.00 C ATOM 135 CG GLN A 10 4.084 9.943 2.248 1.00 0.00 C ATOM 136 CD GLN A 10 3.117 10.122 3.405 1.00 0.00 C ATOM 137 OE1 GLN A 10 1.898 10.116 3.225 1.00 0.00 O ATOM 138 NE2 GLN A 10 3.652 10.283 4.603 1.00 0.00 N ATOM 0 H GLN A 10 2.318 7.868 3.083 1.00 0.00 H new ATOM 0 HA GLN A 10 3.094 8.135 0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.702 8.016 2.945 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.365 8.461 1.386 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.990 10.514 2.450 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.639 10.360 1.344 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.666 10.282 4.713 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.051 10.408 5.417 1.00 0.00 H new ATOM 147 N LYS A 11 4.799 6.213 -0.030 1.00 0.00 N ATOM 148 CA LYS A 11 5.410 4.967 -0.464 1.00 0.00 C ATOM 149 C LYS A 11 6.240 4.353 0.658 1.00 0.00 C ATOM 150 O LYS A 11 7.100 5.015 1.239 1.00 0.00 O ATOM 151 CB LYS A 11 6.282 5.220 -1.695 1.00 0.00 C ATOM 152 CG LYS A 11 6.873 3.951 -2.301 1.00 0.00 C ATOM 153 CD LYS A 11 7.602 4.241 -3.611 1.00 0.00 C ATOM 154 CE LYS A 11 8.788 5.181 -3.409 1.00 0.00 C ATOM 155 NZ LYS A 11 9.845 4.566 -2.564 1.00 0.00 N ATOM 0 H LYS A 11 5.096 7.030 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 11 4.620 4.262 -0.725 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.686 5.730 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.094 5.893 -1.421 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.565 3.496 -1.592 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.078 3.227 -2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.951 3.305 -4.047 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.906 4.684 -4.323 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.208 5.449 -4.378 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.444 6.105 -2.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.693 5.168 -2.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.499 4.474 -1.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.084 3.625 -2.937 1.00 0.00 H new ATOM 169 N GLY A 12 5.979 3.086 0.954 1.00 0.00 N ATOM 170 CA GLY A 12 6.694 2.410 2.022 1.00 0.00 C ATOM 171 C GLY A 12 5.952 2.447 3.345 1.00 0.00 C ATOM 172 O GLY A 12 6.441 1.932 4.352 1.00 0.00 O ATOM 0 H GLY A 12 5.285 2.513 0.474 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.866 1.372 1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.673 2.873 2.147 1.00 0.00 H new ATOM 176 N LEU A 13 4.772 3.054 3.353 1.00 0.00 N ATOM 177 CA LEU A 13 3.974 3.136 4.565 1.00 0.00 C ATOM 178 C LEU A 13 2.962 1.998 4.615 1.00 0.00 C ATOM 179 O LEU A 13 2.573 1.463 3.580 1.00 0.00 O ATOM 180 CB LEU A 13 3.251 4.481 4.647 1.00 0.00 C ATOM 181 CG LEU A 13 4.150 5.714 4.760 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.334 6.900 5.221 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.315 5.473 5.707 1.00 0.00 C ATOM 0 H LEU A 13 4.349 3.495 2.536 1.00 0.00 H new ATOM 0 HA LEU A 13 4.646 3.049 5.419 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.626 4.591 3.761 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.583 4.461 5.508 1.00 0.00 H new ATOM 0 HG LEU A 13 4.567 5.921 3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.978 7.776 5.300 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.540 7.097 4.501 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.895 6.683 6.195 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.931 6.370 5.762 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.934 5.234 6.700 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.917 4.642 5.340 1.00 0.00 H new ATOM 195 N PRO A 14 2.535 1.612 5.826 1.00 0.00 N ATOM 196 CA PRO A 14 1.599 0.502 6.023 1.00 0.00 C ATOM 197 C PRO A 14 0.217 0.808 5.467 1.00 0.00 C ATOM 198 O PRO A 14 -0.405 1.800 5.847 1.00 0.00 O ATOM 199 CB PRO A 14 1.524 0.341 7.550 1.00 0.00 C ATOM 200 CG PRO A 14 2.655 1.144 8.099 1.00 0.00 C ATOM 201 CD PRO A 14 2.925 2.230 7.098 1.00 0.00 C ATOM 0 HA PRO A 14 1.934 -0.396 5.504 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.568 0.698 7.934 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.612 -0.707 7.838 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.397 1.566 9.070 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.538 0.522 8.246 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.340 3.126 7.307 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.974 2.527 7.098 1.00 0.00 H new ATOM 209 N CYS A 15 -0.261 -0.042 4.570 1.00 0.00 N ATOM 210 CA CYS A 15 -1.585 0.122 4.001 1.00 0.00 C ATOM 211 C CYS A 15 -2.326 -1.203 4.071 1.00 0.00 C ATOM 212 O CYS A 15 -1.735 -2.256 3.847 1.00 0.00 O ATOM 213 CB CYS A 15 -1.496 0.607 2.549 1.00 0.00 C ATOM 214 SG CYS A 15 -1.033 -0.682 1.341 1.00 0.00 S ATOM 0 H CYS A 15 0.251 -0.852 4.222 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.129 0.874 4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.460 1.027 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.767 1.416 2.494 1.00 0.00 H new ATOM 219 N MET A 16 -3.600 -1.158 4.420 1.00 0.00 N ATOM 220 CA MET A 16 -4.403 -2.374 4.496 1.00 0.00 C ATOM 221 C MET A 16 -5.549 -2.296 3.501 1.00 0.00 C ATOM 222 O MET A 16 -6.139 -3.306 3.118 1.00 0.00 O ATOM 223 CB MET A 16 -4.937 -2.589 5.921 1.00 0.00 C ATOM 224 CG MET A 16 -3.840 -2.621 6.972 1.00 0.00 C ATOM 225 SD MET A 16 -2.677 -3.976 6.716 1.00 0.00 S ATOM 226 CE MET A 16 -1.356 -3.507 7.827 1.00 0.00 C ATOM 0 H MET A 16 -4.101 -0.301 4.654 1.00 0.00 H new ATOM 0 HA MET A 16 -3.772 -3.226 4.244 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.640 -1.792 6.163 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.493 -3.526 5.956 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.299 -1.675 6.957 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.291 -2.715 7.960 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.560 -4.250 7.780 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.962 -2.534 7.533 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.740 -3.450 8.846 1.00 0.00 H new ATOM 236 N GLU A 17 -5.850 -1.077 3.094 1.00 0.00 N ATOM 237 CA GLU A 17 -6.846 -0.807 2.083 1.00 0.00 C ATOM 238 C GLU A 17 -6.129 -0.379 0.808 1.00 0.00 C ATOM 239 O GLU A 17 -5.241 0.461 0.839 1.00 0.00 O ATOM 240 CB GLU A 17 -7.776 0.292 2.606 1.00 0.00 C ATOM 241 CG GLU A 17 -8.884 0.695 1.659 1.00 0.00 C ATOM 242 CD GLU A 17 -9.816 1.706 2.289 1.00 0.00 C ATOM 243 OE1 GLU A 17 -9.535 2.916 2.203 1.00 0.00 O ATOM 244 OE2 GLU A 17 -10.824 1.289 2.902 1.00 0.00 O ATOM 0 H GLU A 17 -5.402 -0.238 3.463 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.447 -1.689 1.861 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.223 -0.045 3.541 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.178 1.173 2.838 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.452 1.115 0.750 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.450 -0.188 1.364 1.00 0.00 H new ATOM 251 N HIS A 18 -6.511 -0.995 -0.309 1.00 0.00 N ATOM 252 CA HIS A 18 -5.809 -0.829 -1.587 1.00 0.00 C ATOM 253 C HIS A 18 -5.706 0.635 -2.003 1.00 0.00 C ATOM 254 O HIS A 18 -4.735 1.041 -2.635 1.00 0.00 O ATOM 255 CB HIS A 18 -6.527 -1.626 -2.678 1.00 0.00 C ATOM 256 CG HIS A 18 -5.722 -1.823 -3.928 1.00 0.00 C ATOM 257 ND1 HIS A 18 -4.823 -2.858 -4.096 1.00 0.00 N ATOM 258 CD2 HIS A 18 -5.691 -1.114 -5.075 1.00 0.00 C ATOM 259 CE1 HIS A 18 -4.274 -2.770 -5.293 1.00 0.00 C ATOM 260 NE2 HIS A 18 -4.785 -1.722 -5.905 1.00 0.00 N ATOM 0 H HIS A 18 -7.314 -1.623 -0.357 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.794 -1.205 -1.455 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -6.801 -2.602 -2.278 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.455 -1.115 -2.934 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.272 -0.231 -5.298 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.533 -3.442 -5.700 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -4.545 -1.412 -6.847 1.00 0.00 H new ATOM 269 N VAL A 19 -6.731 1.401 -1.676 1.00 0.00 N ATOM 270 CA VAL A 19 -6.787 2.814 -2.017 1.00 0.00 C ATOM 271 C VAL A 19 -6.149 3.701 -0.947 1.00 0.00 C ATOM 272 O VAL A 19 -6.121 4.921 -1.090 1.00 0.00 O ATOM 273 CB VAL A 19 -8.233 3.265 -2.251 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.814 2.562 -3.461 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.074 2.999 -1.020 1.00 0.00 C ATOM 0 H VAL A 19 -7.548 1.063 -1.167 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.213 2.928 -2.937 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.238 4.338 -2.443 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.841 2.892 -3.615 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.219 2.803 -4.342 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.800 1.484 -3.297 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.098 3.325 -1.202 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.067 1.932 -0.798 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.663 3.549 -0.173 1.00 0.00 H new ATOM 285 N ASP A 20 -5.650 3.086 0.123 1.00 0.00 N ATOM 286 CA ASP A 20 -5.072 3.833 1.248 1.00 0.00 C ATOM 287 C ASP A 20 -3.801 4.551 0.807 1.00 0.00 C ATOM 288 O ASP A 20 -3.336 5.495 1.444 1.00 0.00 O ATOM 289 CB ASP A 20 -4.762 2.887 2.417 1.00 0.00 C ATOM 290 CG ASP A 20 -4.566 3.608 3.733 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.527 4.242 4.218 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.466 3.523 4.306 1.00 0.00 O ATOM 0 H ASP A 20 -5.632 2.073 0.239 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.799 4.574 1.581 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.576 2.170 2.521 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.862 2.317 2.185 1.00 0.00 H new ATOM 297 N CYS A 21 -3.258 4.088 -0.302 1.00 0.00 N ATOM 298 CA CYS A 21 -2.067 4.669 -0.888 1.00 0.00 C ATOM 299 C CYS A 21 -2.451 5.652 -1.982 1.00 0.00 C ATOM 300 O CYS A 21 -3.348 5.386 -2.780 1.00 0.00 O ATOM 301 CB CYS A 21 -1.191 3.558 -1.446 1.00 0.00 C ATOM 302 SG CYS A 21 -0.793 2.292 -0.211 1.00 0.00 S ATOM 0 H CYS A 21 -3.632 3.295 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.509 5.211 -0.125 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.699 3.090 -2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.266 3.989 -1.830 1.00 0.00 H new ATOM 307 N CYS A 22 -1.769 6.795 -1.998 1.00 0.00 N ATOM 308 CA CYS A 22 -2.072 7.891 -2.911 1.00 0.00 C ATOM 309 C CYS A 22 -1.984 7.457 -4.376 1.00 0.00 C ATOM 310 O CYS A 22 -2.614 8.062 -5.241 1.00 0.00 O ATOM 311 CB CYS A 22 -1.094 9.036 -2.653 1.00 0.00 C ATOM 312 SG CYS A 22 -0.424 9.049 -0.959 1.00 0.00 S ATOM 0 H CYS A 22 -0.986 6.986 -1.373 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.097 8.214 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.269 8.965 -3.361 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.598 9.984 -2.844 1.00 0.00 H new ATOM 317 N HIS A 23 -1.189 6.422 -4.650 1.00 0.00 N ATOM 318 CA HIS A 23 -1.071 5.887 -6.009 1.00 0.00 C ATOM 319 C HIS A 23 -2.045 4.730 -6.237 1.00 0.00 C ATOM 320 O HIS A 23 -2.174 4.224 -7.351 1.00 0.00 O ATOM 321 CB HIS A 23 0.351 5.407 -6.300 1.00 0.00 C ATOM 322 CG HIS A 23 1.361 6.505 -6.478 1.00 0.00 C ATOM 323 ND1 HIS A 23 1.940 6.800 -7.693 1.00 0.00 N ATOM 324 CD2 HIS A 23 1.920 7.356 -5.585 1.00 0.00 C ATOM 325 CE1 HIS A 23 2.810 7.782 -7.539 1.00 0.00 C ATOM 326 NE2 HIS A 23 2.818 8.138 -6.270 1.00 0.00 N ATOM 0 H HIS A 23 -0.620 5.939 -3.955 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.317 6.703 -6.689 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.676 4.762 -5.484 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.336 4.796 -7.203 1.00 0.00 H new ATOM 0 HD2 HIS A 23 1.700 7.410 -4.529 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.413 8.219 -8.321 1.00 0.00 H new ATOM 0 HE2 HIS A 23 3.396 8.873 -5.863 1.00 0.00 H new ATOM 335 N GLY A 24 -2.716 4.309 -5.174 1.00 0.00 N ATOM 336 CA GLY A 24 -3.719 3.266 -5.276 1.00 0.00 C ATOM 337 C GLY A 24 -3.152 1.873 -5.497 1.00 0.00 C ATOM 338 O GLY A 24 -3.814 1.032 -6.098 1.00 0.00 O ATOM 0 H GLY A 24 -2.582 4.676 -4.232 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.316 3.262 -4.364 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.393 3.506 -6.098 1.00 0.00 H new ATOM 342 N VAL A 25 -1.934 1.614 -5.034 1.00 0.00 N ATOM 343 CA VAL A 25 -1.362 0.279 -5.156 1.00 0.00 C ATOM 344 C VAL A 25 -0.880 -0.257 -3.811 1.00 0.00 C ATOM 345 O VAL A 25 0.117 0.218 -3.261 1.00 0.00 O ATOM 346 CB VAL A 25 -0.183 0.247 -6.146 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.325 -1.176 -6.310 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.590 0.828 -7.489 1.00 0.00 C ATOM 0 H VAL A 25 -1.332 2.299 -4.578 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.165 -0.355 -5.532 1.00 0.00 H new ATOM 0 HB VAL A 25 0.623 0.861 -5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.159 -1.186 -7.012 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.659 -1.557 -5.345 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.478 -1.807 -6.691 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.259 0.795 -8.172 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.412 0.245 -7.904 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.909 1.862 -7.357 1.00 0.00 H new ATOM 358 N CYS A 26 -1.597 -1.242 -3.286 1.00 0.00 N ATOM 359 CA CYS A 26 -1.146 -1.979 -2.113 1.00 0.00 C ATOM 360 C CYS A 26 -0.674 -3.371 -2.510 1.00 0.00 C ATOM 361 O CYS A 26 -1.391 -4.111 -3.185 1.00 0.00 O ATOM 362 CB CYS A 26 -2.252 -2.082 -1.061 1.00 0.00 C ATOM 363 SG CYS A 26 -2.485 -0.568 -0.080 1.00 0.00 S ATOM 0 H CYS A 26 -2.496 -1.550 -3.656 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.312 -1.430 -1.676 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.190 -2.328 -1.558 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.022 -2.907 -0.387 1.00 0.00 H new ATOM 368 N ASP A 27 0.536 -3.710 -2.103 1.00 0.00 N ATOM 369 CA ASP A 27 1.094 -5.033 -2.359 1.00 0.00 C ATOM 370 C ASP A 27 2.012 -5.413 -1.215 1.00 0.00 C ATOM 371 O ASP A 27 2.885 -4.616 -0.865 1.00 0.00 O ATOM 372 CB ASP A 27 1.893 -5.032 -3.660 1.00 0.00 C ATOM 373 CG ASP A 27 2.397 -6.416 -4.019 1.00 0.00 C ATOM 374 OD1 ASP A 27 3.506 -6.786 -3.579 1.00 0.00 O ATOM 375 OD2 ASP A 27 1.689 -7.140 -4.751 1.00 0.00 O ATOM 0 H ASP A 27 1.158 -3.085 -1.590 1.00 0.00 H new ATOM 0 HA ASP A 27 0.278 -5.751 -2.445 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.268 -4.653 -4.469 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.739 -4.352 -3.565 1.00 0.00 H new ATOM 380 N SER A 28 1.827 -6.603 -0.620 1.00 0.00 N ATOM 381 CA SER A 28 2.667 -7.000 0.506 1.00 0.00 C ATOM 382 C SER A 28 2.514 -5.936 1.587 1.00 0.00 C ATOM 383 O SER A 28 3.460 -5.207 1.891 1.00 0.00 O ATOM 384 CB SER A 28 4.122 -7.162 0.055 1.00 0.00 C ATOM 385 OG SER A 28 4.198 -7.997 -1.094 1.00 0.00 O ATOM 0 H SER A 28 1.121 -7.286 -0.895 1.00 0.00 H new ATOM 0 HA SER A 28 2.360 -7.967 0.905 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.550 -6.185 -0.169 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.714 -7.591 0.863 1.00 0.00 H new ATOM 0 HG SER A 28 3.955 -7.480 -1.890 1.00 0.00 H new ATOM 391 N LEU A 29 1.320 -5.900 2.186 1.00 0.00 N ATOM 392 CA LEU A 29 0.634 -4.658 2.543 1.00 0.00 C ATOM 393 C LEU A 29 1.548 -3.583 3.118 1.00 0.00 C ATOM 394 O LEU A 29 1.752 -3.447 4.326 1.00 0.00 O ATOM 395 CB LEU A 29 -0.483 -4.978 3.543 1.00 0.00 C ATOM 396 CG LEU A 29 -1.606 -5.872 3.006 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.633 -6.157 4.084 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.266 -5.231 1.800 1.00 0.00 C ATOM 0 H LEU A 29 0.799 -6.740 2.438 1.00 0.00 H new ATOM 0 HA LEU A 29 0.234 -4.243 1.618 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.041 -5.462 4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.920 -4.040 3.887 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.166 -6.820 2.697 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.420 -6.793 3.678 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.152 -6.664 4.920 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.067 -5.219 4.430 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.061 -5.880 1.432 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.687 -4.267 2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.525 -5.085 1.014 1.00 0.00 H new ATOM 410 N PHE A 30 2.071 -2.825 2.163 1.00 0.00 N ATOM 411 CA PHE A 30 2.719 -1.543 2.340 1.00 0.00 C ATOM 412 C PHE A 30 2.505 -0.793 1.035 1.00 0.00 C ATOM 413 O PHE A 30 2.408 -1.433 -0.018 1.00 0.00 O ATOM 414 CB PHE A 30 4.221 -1.689 2.607 1.00 0.00 C ATOM 415 CG PHE A 30 4.584 -1.940 4.040 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.719 -0.882 4.923 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.809 -3.224 4.501 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.068 -1.100 6.237 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.155 -3.447 5.817 1.00 0.00 C ATOM 420 CZ PHE A 30 5.286 -2.383 6.686 1.00 0.00 C ATOM 0 H PHE A 30 2.050 -3.112 1.184 1.00 0.00 H new ATOM 0 HA PHE A 30 2.301 -1.022 3.201 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.605 -2.509 2.001 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.725 -0.782 2.273 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.548 0.127 4.577 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.713 -4.060 3.824 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.171 -0.265 6.915 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.324 -4.454 6.168 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.559 -2.557 7.716 1.00 0.00 H new ATOM 430 N CYS A 31 2.412 0.523 1.082 1.00 0.00 N ATOM 431 CA CYS A 31 2.230 1.309 -0.132 1.00 0.00 C ATOM 432 C CYS A 31 3.360 1.057 -1.117 1.00 0.00 C ATOM 433 O CYS A 31 4.506 1.447 -0.886 1.00 0.00 O ATOM 434 CB CYS A 31 2.119 2.794 0.195 1.00 0.00 C ATOM 435 SG CYS A 31 0.551 3.216 0.996 1.00 0.00 S ATOM 0 H CYS A 31 2.459 1.071 1.941 1.00 0.00 H new ATOM 0 HA CYS A 31 1.298 0.994 -0.600 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.944 3.081 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.221 3.373 -0.723 1.00 0.00 H new ATOM 440 N LEU A 32 3.016 0.385 -2.212 1.00 0.00 N ATOM 441 CA LEU A 32 3.987 -0.035 -3.205 1.00 0.00 C ATOM 442 C LEU A 32 4.475 1.173 -4.001 1.00 0.00 C ATOM 443 O LEU A 32 5.671 1.328 -4.246 1.00 0.00 O ATOM 444 CB LEU A 32 3.341 -1.091 -4.120 1.00 0.00 C ATOM 445 CG LEU A 32 4.296 -1.979 -4.926 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.841 -1.240 -6.128 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.433 -2.480 -4.050 1.00 0.00 C ATOM 0 H LEU A 32 2.056 0.119 -2.431 1.00 0.00 H new ATOM 0 HA LEU A 32 4.855 -0.480 -2.718 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.713 -1.736 -3.505 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.681 -0.578 -4.820 1.00 0.00 H new ATOM 0 HG LEU A 32 3.731 -2.839 -5.284 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.515 -1.893 -6.682 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.017 -0.938 -6.774 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.384 -0.355 -5.796 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.099 -3.108 -4.642 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.991 -1.630 -3.656 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.026 -3.061 -3.223 1.00 0.00 H new ATOM 459 N TYR A 33 3.540 2.025 -4.389 1.00 0.00 N ATOM 460 CA TYR A 33 3.865 3.265 -5.075 1.00 0.00 C ATOM 461 C TYR A 33 3.379 4.441 -4.249 1.00 0.00 C ATOM 462 O TYR A 33 2.185 4.447 -3.881 1.00 0.00 O ATOM 463 CB TYR A 33 3.235 3.321 -6.466 1.00 0.00 C ATOM 464 CG TYR A 33 3.794 2.318 -7.438 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.070 2.464 -7.956 1.00 0.00 C ATOM 466 CD2 TYR A 33 3.041 1.230 -7.841 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.583 1.549 -8.851 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.540 0.311 -8.735 1.00 0.00 C ATOM 469 CZ TYR A 33 4.814 0.473 -9.240 1.00 0.00 C ATOM 470 OH TYR A 33 5.323 -0.445 -10.131 1.00 0.00 O ATOM 471 OXT TYR A 33 4.176 5.357 -3.987 1.00 0.00 O ATOM 0 H TYR A 33 2.542 1.878 -4.239 1.00 0.00 H new ATOM 0 HA TYR A 33 4.947 3.311 -5.195 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.161 3.160 -6.373 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.373 4.322 -6.875 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.673 3.308 -7.654 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.044 1.100 -7.447 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.581 1.675 -9.245 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.938 -0.532 -9.040 1.00 0.00 H new ATOM 0 HH TYR A 33 4.655 -1.142 -10.300 1.00 0.00 H new