USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 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 -131:sc= -0.863 (180deg=-1.38) USER MOD Single : A 10 GLN :FLIP amide:sc= -0.0125 F(o=-0.9,f=-0.013) USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.0511 (180deg=-0.347) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= 1.1 K(o=1.1,f=-3.3!) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 22:sc= 0.927 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -10.688 -4.325 0.383 1.00 0.00 N ATOM 11 CA LEU A 2 -9.918 -3.235 -0.192 1.00 0.00 C ATOM 12 C LEU A 2 -10.829 -2.337 -1.029 1.00 0.00 C ATOM 13 O LEU A 2 -11.878 -2.781 -1.496 1.00 0.00 O ATOM 14 CB LEU A 2 -8.756 -3.767 -1.053 1.00 0.00 C ATOM 15 CG LEU A 2 -7.674 -4.569 -0.308 1.00 0.00 C ATOM 16 CD1 LEU A 2 -8.160 -5.969 0.036 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.399 -4.645 -1.134 1.00 0.00 C ATOM 0 HA LEU A 2 -9.491 -2.652 0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.172 -4.399 -1.838 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.278 -2.920 -1.545 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.460 -4.046 0.624 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.372 -6.509 0.561 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.041 -5.902 0.674 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.415 -6.501 -0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.647 -5.216 -0.590 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.610 -5.136 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.026 -3.638 -1.320 1.00 0.00 H new ATOM 29 N ILE A 3 -10.415 -1.082 -1.223 1.00 0.00 N ATOM 30 CA ILE A 3 -11.224 -0.095 -1.947 1.00 0.00 C ATOM 31 C ILE A 3 -12.563 0.143 -1.232 1.00 0.00 C ATOM 32 O ILE A 3 -13.617 -0.338 -1.661 1.00 0.00 O ATOM 33 CB ILE A 3 -11.471 -0.522 -3.415 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.142 -0.856 -4.098 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.192 0.583 -4.180 1.00 0.00 C ATOM 36 CD1 ILE A 3 -10.293 -1.371 -5.513 1.00 0.00 C ATOM 0 H ILE A 3 -9.521 -0.723 -0.888 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.660 0.838 -1.960 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.102 -1.411 -3.415 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.517 0.037 -4.111 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -9.617 -1.604 -3.504 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.357 0.265 -5.209 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.152 0.788 -3.705 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.583 1.487 -4.173 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -9.309 -1.585 -5.929 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.890 -2.283 -5.507 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -10.789 -0.617 -6.124 1.00 0.00 H new ATOM 48 N GLU A 4 -12.504 0.863 -0.118 1.00 0.00 N ATOM 49 CA GLU A 4 -13.693 1.196 0.655 1.00 0.00 C ATOM 50 C GLU A 4 -13.510 2.521 1.392 1.00 0.00 C ATOM 51 O GLU A 4 -14.427 3.344 1.453 1.00 0.00 O ATOM 52 CB GLU A 4 -14.003 0.075 1.652 1.00 0.00 C ATOM 53 CG GLU A 4 -15.299 0.272 2.421 1.00 0.00 C ATOM 54 CD GLU A 4 -15.632 -0.913 3.302 1.00 0.00 C ATOM 55 OE1 GLU A 4 -15.075 -1.009 4.414 1.00 0.00 O ATOM 56 OE2 GLU A 4 -16.438 -1.767 2.878 1.00 0.00 O ATOM 0 H GLU A 4 -11.636 1.230 0.273 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.531 1.302 -0.034 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -14.052 -0.872 1.114 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -13.180 -0.004 2.362 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -15.221 1.168 3.036 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -16.114 0.439 1.717 1.00 0.00 H new ATOM 63 N SER A 5 -12.321 2.732 1.939 1.00 0.00 N ATOM 64 CA SER A 5 -12.035 3.933 2.715 1.00 0.00 C ATOM 65 C SER A 5 -10.780 4.624 2.175 1.00 0.00 C ATOM 66 O SER A 5 -9.690 4.050 2.189 1.00 0.00 O ATOM 67 CB SER A 5 -11.860 3.573 4.196 1.00 0.00 C ATOM 68 OG SER A 5 -11.784 4.735 5.005 1.00 0.00 O ATOM 0 H SER A 5 -11.536 2.086 1.860 1.00 0.00 H new ATOM 0 HA SER A 5 -12.874 4.623 2.623 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.696 2.954 4.523 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.955 2.979 4.323 1.00 0.00 H new ATOM 0 HG SER A 5 -11.674 4.474 5.943 1.00 0.00 H new ATOM 74 N ILE A 6 -10.928 5.864 1.720 1.00 0.00 N ATOM 75 CA ILE A 6 -9.852 6.548 1.013 1.00 0.00 C ATOM 76 C ILE A 6 -9.010 7.404 1.962 1.00 0.00 C ATOM 77 O ILE A 6 -9.181 8.622 2.051 1.00 0.00 O ATOM 78 CB ILE A 6 -10.393 7.430 -0.141 1.00 0.00 C ATOM 79 CG1 ILE A 6 -11.279 6.602 -1.083 1.00 0.00 C ATOM 80 CG2 ILE A 6 -9.239 8.059 -0.922 1.00 0.00 C ATOM 81 CD1 ILE A 6 -11.931 7.419 -2.180 1.00 0.00 C ATOM 0 H ILE A 6 -11.780 6.414 1.828 1.00 0.00 H new ATOM 0 HA ILE A 6 -9.218 5.770 0.588 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.996 8.227 0.294 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.676 5.816 -1.537 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.056 6.110 -0.498 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.638 8.675 -1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.642 8.679 -0.253 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.613 7.272 -1.342 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.541 6.767 -2.805 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.561 8.189 -1.735 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.160 7.890 -2.790 1.00 0.00 H new ATOM 93 N ALA A 7 -8.143 6.747 2.710 1.00 0.00 N ATOM 94 CA ALA A 7 -7.101 7.428 3.468 1.00 0.00 C ATOM 95 C ALA A 7 -5.825 7.445 2.636 1.00 0.00 C ATOM 96 O ALA A 7 -5.701 6.664 1.702 1.00 0.00 O ATOM 97 CB ALA A 7 -6.870 6.739 4.803 1.00 0.00 C ATOM 0 H ALA A 7 -8.138 5.732 2.811 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.410 8.452 3.680 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -6.088 7.263 5.353 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.793 6.752 5.383 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.563 5.707 4.632 1.00 0.00 H new ATOM 103 N CYS A 8 -4.891 8.333 2.924 1.00 0.00 N ATOM 104 CA CYS A 8 -3.641 8.334 2.177 1.00 0.00 C ATOM 105 C CYS A 8 -2.441 8.145 3.083 1.00 0.00 C ATOM 106 O CYS A 8 -2.143 8.980 3.941 1.00 0.00 O ATOM 107 CB CYS A 8 -3.479 9.610 1.354 1.00 0.00 C ATOM 108 SG CYS A 8 -1.764 9.947 0.832 1.00 0.00 S ATOM 0 H CYS A 8 -4.967 9.046 3.649 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.688 7.486 1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.110 9.541 0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.842 10.455 1.939 1.00 0.00 H new ATOM 113 N MET A 9 -1.768 7.028 2.884 1.00 0.00 N ATOM 114 CA MET A 9 -0.503 6.758 3.539 1.00 0.00 C ATOM 115 C MET A 9 0.629 7.180 2.617 1.00 0.00 C ATOM 116 O MET A 9 0.478 7.168 1.391 1.00 0.00 O ATOM 117 CB MET A 9 -0.379 5.268 3.877 1.00 0.00 C ATOM 118 CG MET A 9 -1.485 4.749 4.788 1.00 0.00 C ATOM 119 SD MET A 9 -1.481 5.524 6.420 1.00 0.00 S ATOM 120 CE MET A 9 0.036 4.865 7.109 1.00 0.00 C ATOM 0 H MET A 9 -2.083 6.282 2.264 1.00 0.00 H new ATOM 0 HA MET A 9 -0.451 7.323 4.470 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.385 4.693 2.951 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.585 5.093 4.355 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.450 4.922 4.312 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.376 3.671 4.904 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.159 4.470 8.106 1.00 0.00 H new ATOM 0 HE2 MET A 9 0.409 4.066 6.469 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.782 5.658 7.172 1.00 0.00 H new ATOM 130 N GLN A 10 1.749 7.561 3.209 1.00 0.00 N ATOM 131 CA GLN A 10 2.906 8.018 2.450 1.00 0.00 C ATOM 132 C GLN A 10 3.602 6.843 1.774 1.00 0.00 C ATOM 133 O GLN A 10 3.294 5.681 2.053 1.00 0.00 O ATOM 134 CB GLN A 10 3.894 8.743 3.368 1.00 0.00 C ATOM 135 CG GLN A 10 3.312 9.962 4.071 1.00 0.00 C ATOM 136 CD GLN A 10 2.912 11.070 3.116 1.00 0.00 C ATOM 137 OE1 GLN A 10 3.628 11.199 2.010 1.00 0.00 O flip ATOM 138 NE2 GLN A 10 1.972 11.820 3.383 1.00 0.00 N flip ATOM 0 H GLN A 10 1.884 7.563 4.220 1.00 0.00 H new ATOM 0 HA GLN A 10 2.557 8.710 1.684 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.256 8.042 4.120 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.758 9.054 2.780 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.440 9.657 4.649 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.045 10.349 4.779 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.444 11.689 4.246 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.722 12.572 2.741 1.00 0.00 H new ATOM 147 N LYS A 11 4.546 7.147 0.898 1.00 0.00 N ATOM 148 CA LYS A 11 5.294 6.120 0.196 1.00 0.00 C ATOM 149 C LYS A 11 6.123 5.305 1.185 1.00 0.00 C ATOM 150 O LYS A 11 6.830 5.863 2.024 1.00 0.00 O ATOM 151 CB LYS A 11 6.200 6.750 -0.859 1.00 0.00 C ATOM 152 CG LYS A 11 6.954 5.732 -1.709 1.00 0.00 C ATOM 153 CD LYS A 11 7.940 6.408 -2.654 1.00 0.00 C ATOM 154 CE LYS A 11 8.692 5.385 -3.499 1.00 0.00 C ATOM 155 NZ LYS A 11 9.374 4.366 -2.657 1.00 0.00 N ATOM 0 H LYS A 11 4.812 8.101 0.656 1.00 0.00 H new ATOM 0 HA LYS A 11 4.589 5.455 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.597 7.380 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.920 7.401 -0.364 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.489 5.040 -1.059 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.243 5.142 -2.286 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.406 7.099 -3.306 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.651 7.000 -2.078 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.995 4.890 -4.175 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.429 5.897 -4.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.070 3.850 -3.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.859 4.837 -1.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.670 3.698 -2.282 1.00 0.00 H new ATOM 169 N GLY A 12 6.020 3.988 1.090 1.00 0.00 N ATOM 170 CA GLY A 12 6.743 3.118 1.995 1.00 0.00 C ATOM 171 C GLY A 12 5.999 2.861 3.291 1.00 0.00 C ATOM 172 O GLY A 12 6.521 2.198 4.187 1.00 0.00 O ATOM 0 H GLY A 12 5.446 3.504 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.936 2.167 1.499 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.712 3.563 2.221 1.00 0.00 H new ATOM 176 N LEU A 13 4.781 3.380 3.404 1.00 0.00 N ATOM 177 CA LEU A 13 3.988 3.182 4.606 1.00 0.00 C ATOM 178 C LEU A 13 3.002 2.037 4.417 1.00 0.00 C ATOM 179 O LEU A 13 2.623 1.719 3.289 1.00 0.00 O ATOM 180 CB LEU A 13 3.223 4.452 4.978 1.00 0.00 C ATOM 181 CG LEU A 13 4.068 5.638 5.443 1.00 0.00 C ATOM 182 CD1 LEU A 13 3.203 6.619 6.206 1.00 0.00 C ATOM 183 CD2 LEU A 13 5.239 5.193 6.305 1.00 0.00 C ATOM 0 H LEU A 13 4.326 3.937 2.681 1.00 0.00 H new ATOM 0 HA LEU A 13 4.676 2.936 5.415 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.639 4.766 4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.514 4.206 5.769 1.00 0.00 H new ATOM 0 HG LEU A 13 4.477 6.124 4.557 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.811 7.462 6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.404 6.979 5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.770 6.123 7.075 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.815 6.065 6.615 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.865 4.673 7.187 1.00 0.00 H new ATOM 0 HD23 LEU A 13 5.878 4.521 5.732 1.00 0.00 H new ATOM 195 N PRO A 14 2.578 1.407 5.525 1.00 0.00 N ATOM 196 CA PRO A 14 1.622 0.297 5.493 1.00 0.00 C ATOM 197 C PRO A 14 0.238 0.753 5.047 1.00 0.00 C ATOM 198 O PRO A 14 -0.364 1.630 5.668 1.00 0.00 O ATOM 199 CB PRO A 14 1.571 -0.195 6.949 1.00 0.00 C ATOM 200 CG PRO A 14 2.731 0.445 7.633 1.00 0.00 C ATOM 201 CD PRO A 14 2.990 1.728 6.898 1.00 0.00 C ATOM 0 HA PRO A 14 1.925 -0.475 4.785 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.632 0.087 7.425 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.639 -1.282 6.997 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.508 0.635 8.683 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.606 -0.204 7.605 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.411 2.554 7.311 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.040 2.018 6.948 1.00 0.00 H new ATOM 209 N CYS A 15 -0.257 0.162 3.972 1.00 0.00 N ATOM 210 CA CYS A 15 -1.585 0.473 3.475 1.00 0.00 C ATOM 211 C CYS A 15 -2.401 -0.812 3.402 1.00 0.00 C ATOM 212 O CYS A 15 -1.902 -1.842 2.953 1.00 0.00 O ATOM 213 CB CYS A 15 -1.500 1.154 2.104 1.00 0.00 C ATOM 214 SG CYS A 15 -0.916 0.075 0.757 1.00 0.00 S ATOM 0 H CYS A 15 0.244 -0.539 3.426 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.078 1.168 4.155 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.486 1.539 1.842 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.832 2.012 2.180 1.00 0.00 H new ATOM 219 N MET A 16 -3.644 -0.759 3.858 1.00 0.00 N ATOM 220 CA MET A 16 -4.435 -1.982 4.022 1.00 0.00 C ATOM 221 C MET A 16 -5.387 -2.195 2.857 1.00 0.00 C ATOM 222 O MET A 16 -5.928 -3.286 2.674 1.00 0.00 O ATOM 223 CB MET A 16 -5.216 -1.950 5.340 1.00 0.00 C ATOM 224 CG MET A 16 -4.325 -1.740 6.551 1.00 0.00 C ATOM 225 SD MET A 16 -3.105 -3.053 6.742 1.00 0.00 S ATOM 226 CE MET A 16 -1.962 -2.285 7.885 1.00 0.00 C ATOM 0 H MET A 16 -4.126 0.101 4.119 1.00 0.00 H new ATOM 0 HA MET A 16 -3.737 -2.819 4.044 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.957 -1.152 5.298 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.762 -2.886 5.455 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.813 -0.782 6.460 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.942 -1.688 7.448 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.147 -2.975 8.103 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.558 -1.375 7.440 1.00 0.00 H new ATOM 0 HE3 MET A 16 -2.484 -2.036 8.809 1.00 0.00 H new ATOM 236 N GLU A 17 -5.590 -1.157 2.073 1.00 0.00 N ATOM 237 CA GLU A 17 -6.446 -1.244 0.905 1.00 0.00 C ATOM 238 C GLU A 17 -5.919 -0.330 -0.184 1.00 0.00 C ATOM 239 O GLU A 17 -5.235 0.637 0.113 1.00 0.00 O ATOM 240 CB GLU A 17 -7.891 -0.892 1.262 1.00 0.00 C ATOM 241 CG GLU A 17 -8.084 0.519 1.777 1.00 0.00 C ATOM 242 CD GLU A 17 -9.531 0.822 2.069 1.00 0.00 C ATOM 243 OE1 GLU A 17 -10.273 1.109 1.117 1.00 0.00 O ATOM 244 OE2 GLU A 17 -9.934 0.762 3.246 1.00 0.00 O ATOM 0 H GLU A 17 -5.173 -0.239 2.223 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.438 -2.270 0.537 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.515 -1.032 0.379 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.247 -1.593 2.017 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.495 0.657 2.684 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.707 1.228 1.040 1.00 0.00 H new ATOM 251 N HIS A 18 -6.237 -0.635 -1.436 1.00 0.00 N ATOM 252 CA HIS A 18 -5.658 0.079 -2.579 1.00 0.00 C ATOM 253 C HIS A 18 -5.747 1.593 -2.430 1.00 0.00 C ATOM 254 O HIS A 18 -4.764 2.301 -2.642 1.00 0.00 O ATOM 255 CB HIS A 18 -6.334 -0.350 -3.877 1.00 0.00 C ATOM 256 CG HIS A 18 -5.725 -1.573 -4.483 1.00 0.00 C ATOM 257 ND1 HIS A 18 -4.806 -1.526 -5.508 1.00 0.00 N ATOM 258 CD2 HIS A 18 -5.887 -2.878 -4.182 1.00 0.00 C ATOM 259 CE1 HIS A 18 -4.426 -2.754 -5.808 1.00 0.00 C ATOM 260 NE2 HIS A 18 -5.067 -3.591 -5.017 1.00 0.00 N ATOM 0 H HIS A 18 -6.894 -1.373 -1.691 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.601 -0.187 -2.610 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.391 -0.536 -3.684 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.280 0.469 -4.595 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -4.472 -0.677 -5.963 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.541 -3.285 -3.425 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.712 -3.026 -6.571 1.00 0.00 H new ATOM 269 N VAL A 19 -6.912 2.080 -2.033 1.00 0.00 N ATOM 270 CA VAL A 19 -7.144 3.512 -1.939 1.00 0.00 C ATOM 271 C VAL A 19 -6.596 4.093 -0.638 1.00 0.00 C ATOM 272 O VAL A 19 -6.701 5.290 -0.400 1.00 0.00 O ATOM 273 CB VAL A 19 -8.637 3.849 -2.076 1.00 0.00 C ATOM 274 CG1 VAL A 19 -9.169 3.374 -3.418 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.432 3.245 -0.936 1.00 0.00 C ATOM 0 H VAL A 19 -7.712 1.504 -1.771 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.606 3.970 -2.769 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.750 4.932 -2.028 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.228 3.621 -3.498 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.620 3.865 -4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.041 2.295 -3.499 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.486 3.497 -1.054 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.315 2.161 -0.945 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -9.068 3.642 0.012 1.00 0.00 H new ATOM 285 N ASP A 20 -6.021 3.232 0.197 1.00 0.00 N ATOM 286 CA ASP A 20 -5.366 3.661 1.435 1.00 0.00 C ATOM 287 C ASP A 20 -3.981 4.203 1.105 1.00 0.00 C ATOM 288 O ASP A 20 -3.360 4.923 1.887 1.00 0.00 O ATOM 289 CB ASP A 20 -5.252 2.482 2.412 1.00 0.00 C ATOM 290 CG ASP A 20 -4.910 2.891 3.830 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.518 3.850 4.344 1.00 0.00 O ATOM 292 OD2 ASP A 20 -4.069 2.209 4.460 1.00 0.00 O ATOM 0 H ASP A 20 -5.994 2.225 0.039 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.961 4.443 1.907 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -6.196 1.936 2.419 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.489 1.794 2.049 1.00 0.00 H new ATOM 297 N CYS A 21 -3.504 3.833 -0.068 1.00 0.00 N ATOM 298 CA CYS A 21 -2.228 4.309 -0.565 1.00 0.00 C ATOM 299 C CYS A 21 -2.441 5.439 -1.559 1.00 0.00 C ATOM 300 O CYS A 21 -3.263 5.326 -2.469 1.00 0.00 O ATOM 301 CB CYS A 21 -1.463 3.173 -1.241 1.00 0.00 C ATOM 302 SG CYS A 21 0.172 3.662 -1.870 1.00 0.00 S ATOM 0 H CYS A 21 -3.988 3.196 -0.701 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.646 4.677 0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.339 2.357 -0.529 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.060 2.787 -2.068 1.00 0.00 H new ATOM 307 N CYS A 22 -1.697 6.528 -1.392 1.00 0.00 N ATOM 308 CA CYS A 22 -1.728 7.630 -2.354 1.00 0.00 C ATOM 309 C CYS A 22 -1.222 7.198 -3.731 1.00 0.00 C ATOM 310 O CYS A 22 -1.358 7.936 -4.702 1.00 0.00 O ATOM 311 CB CYS A 22 -0.905 8.821 -1.861 1.00 0.00 C ATOM 312 SG CYS A 22 -1.908 10.179 -1.174 1.00 0.00 S ATOM 0 H CYS A 22 -1.067 6.673 -0.603 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.771 7.931 -2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.207 8.477 -1.098 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.309 9.206 -2.689 1.00 0.00 H new ATOM 317 N HIS A 23 -0.631 6.009 -3.819 1.00 0.00 N ATOM 318 CA HIS A 23 -0.174 5.491 -5.109 1.00 0.00 C ATOM 319 C HIS A 23 -1.155 4.460 -5.669 1.00 0.00 C ATOM 320 O HIS A 23 -0.961 3.945 -6.768 1.00 0.00 O ATOM 321 CB HIS A 23 1.234 4.888 -5.014 1.00 0.00 C ATOM 322 CG HIS A 23 2.308 5.910 -4.784 1.00 0.00 C ATOM 323 ND1 HIS A 23 3.098 6.411 -5.794 1.00 0.00 N ATOM 324 CD2 HIS A 23 2.716 6.529 -3.650 1.00 0.00 C ATOM 325 CE1 HIS A 23 3.944 7.293 -5.293 1.00 0.00 C ATOM 326 NE2 HIS A 23 3.732 7.383 -3.995 1.00 0.00 N ATOM 0 H HIS A 23 -0.458 5.392 -3.025 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.131 6.338 -5.794 1.00 0.00 H new ATOM 0 HB2 HIS A 23 1.255 4.161 -4.202 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.451 4.345 -5.934 1.00 0.00 H new ATOM 0 HD2 HIS A 23 2.315 6.378 -2.658 1.00 0.00 H new ATOM 0 HE1 HIS A 23 4.684 7.847 -5.852 1.00 0.00 H new ATOM 0 HE2 HIS A 23 4.241 7.989 -3.352 1.00 0.00 H new ATOM 335 N GLY A 24 -2.197 4.154 -4.901 1.00 0.00 N ATOM 336 CA GLY A 24 -3.270 3.297 -5.382 1.00 0.00 C ATOM 337 C GLY A 24 -2.923 1.816 -5.447 1.00 0.00 C ATOM 338 O GLY A 24 -3.779 0.997 -5.779 1.00 0.00 O ATOM 0 H GLY A 24 -2.319 4.487 -3.945 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.137 3.425 -4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.565 3.631 -6.377 1.00 0.00 H new ATOM 342 N VAL A 25 -1.692 1.451 -5.122 1.00 0.00 N ATOM 343 CA VAL A 25 -1.277 0.061 -5.237 1.00 0.00 C ATOM 344 C VAL A 25 -0.805 -0.484 -3.897 1.00 0.00 C ATOM 345 O VAL A 25 0.254 -0.103 -3.393 1.00 0.00 O ATOM 346 CB VAL A 25 -0.154 -0.108 -6.273 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.172 -1.579 -6.462 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.546 0.534 -7.595 1.00 0.00 C ATOM 0 H VAL A 25 -0.972 2.088 -4.781 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.150 -0.502 -5.567 1.00 0.00 H new ATOM 0 HB VAL A 25 0.739 0.396 -5.904 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.969 -1.683 -7.198 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.497 -2.005 -5.513 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.716 -2.107 -6.811 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.261 0.404 -8.316 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.451 0.061 -7.975 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.729 1.598 -7.443 1.00 0.00 H new ATOM 358 N CYS A 26 -1.609 -1.360 -3.320 1.00 0.00 N ATOM 359 CA CYS A 26 -1.272 -1.995 -2.058 1.00 0.00 C ATOM 360 C CYS A 26 -0.925 -3.465 -2.246 1.00 0.00 C ATOM 361 O CYS A 26 -1.795 -4.287 -2.529 1.00 0.00 O ATOM 362 CB CYS A 26 -2.414 -1.826 -1.064 1.00 0.00 C ATOM 363 SG CYS A 26 -2.550 -0.127 -0.430 1.00 0.00 S ATOM 0 H CYS A 26 -2.506 -1.649 -3.709 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.385 -1.504 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.352 -2.106 -1.544 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.267 -2.510 -0.228 1.00 0.00 H new ATOM 368 N ASP A 27 0.347 -3.786 -2.088 1.00 0.00 N ATOM 369 CA ASP A 27 0.814 -5.163 -2.173 1.00 0.00 C ATOM 370 C ASP A 27 1.855 -5.377 -1.095 1.00 0.00 C ATOM 371 O ASP A 27 2.658 -4.471 -0.865 1.00 0.00 O ATOM 372 CB ASP A 27 1.429 -5.434 -3.547 1.00 0.00 C ATOM 373 CG ASP A 27 1.714 -6.905 -3.766 1.00 0.00 C ATOM 374 OD1 ASP A 27 0.749 -7.674 -3.971 1.00 0.00 O ATOM 375 OD2 ASP A 27 2.898 -7.299 -3.735 1.00 0.00 O ATOM 0 H ASP A 27 1.083 -3.106 -1.898 1.00 0.00 H new ATOM 0 HA ASP A 27 -0.024 -5.846 -2.034 1.00 0.00 H new ATOM 0 HB2 ASP A 27 0.752 -5.077 -4.323 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.355 -4.867 -3.647 1.00 0.00 H new ATOM 380 N SER A 28 1.854 -6.548 -0.432 1.00 0.00 N ATOM 381 CA SER A 28 2.736 -6.771 0.718 1.00 0.00 C ATOM 382 C SER A 28 2.575 -5.592 1.667 1.00 0.00 C ATOM 383 O SER A 28 3.507 -4.811 1.861 1.00 0.00 O ATOM 384 CB SER A 28 4.202 -7.000 0.299 1.00 0.00 C ATOM 385 OG SER A 28 4.699 -5.966 -0.539 1.00 0.00 O ATOM 0 H SER A 28 1.260 -7.342 -0.672 1.00 0.00 H new ATOM 0 HA SER A 28 2.448 -7.690 1.229 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.824 -7.070 1.191 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.282 -7.954 -0.221 1.00 0.00 H new ATOM 0 HG SER A 28 4.160 -5.157 -0.415 1.00 0.00 H new ATOM 391 N LEU A 29 1.389 -5.515 2.283 1.00 0.00 N ATOM 392 CA LEU A 29 0.692 -4.253 2.540 1.00 0.00 C ATOM 393 C LEU A 29 1.609 -3.131 3.003 1.00 0.00 C ATOM 394 O LEU A 29 1.843 -2.902 4.192 1.00 0.00 O ATOM 395 CB LEU A 29 -0.403 -4.479 3.590 1.00 0.00 C ATOM 396 CG LEU A 29 -1.508 -5.463 3.194 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.511 -5.625 4.322 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.203 -5.008 1.925 1.00 0.00 C ATOM 0 H LEU A 29 0.884 -6.335 2.619 1.00 0.00 H new ATOM 0 HA LEU A 29 0.265 -3.935 1.589 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.066 -4.837 4.506 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.863 -3.518 3.822 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.047 -6.432 3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.287 -6.328 4.020 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.003 -6.004 5.209 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -2.964 -4.659 4.548 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -2.984 -5.721 1.662 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.648 -4.026 2.086 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.477 -4.949 1.114 1.00 0.00 H new ATOM 410 N PHE A 30 2.096 -2.447 1.982 1.00 0.00 N ATOM 411 CA PHE A 30 2.774 -1.175 2.048 1.00 0.00 C ATOM 412 C PHE A 30 2.482 -0.510 0.718 1.00 0.00 C ATOM 413 O PHE A 30 2.068 -1.202 -0.218 1.00 0.00 O ATOM 414 CB PHE A 30 4.294 -1.343 2.208 1.00 0.00 C ATOM 415 CG PHE A 30 4.754 -1.767 3.573 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.991 -0.825 4.558 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.972 -3.103 3.866 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.432 -1.204 5.808 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.414 -3.489 5.115 1.00 0.00 C ATOM 420 CZ PHE A 30 5.646 -2.538 6.088 1.00 0.00 C ATOM 0 H PHE A 30 2.021 -2.793 1.025 1.00 0.00 H new ATOM 0 HA PHE A 30 2.432 -0.597 2.906 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.640 -2.079 1.482 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.775 -0.398 1.958 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.828 0.221 4.345 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.794 -3.851 3.108 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.610 -0.457 6.568 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.578 -4.534 5.331 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.994 -2.837 7.066 1.00 0.00 H new ATOM 430 N CYS A 31 2.646 0.795 0.614 1.00 0.00 N ATOM 431 CA CYS A 31 2.585 1.430 -0.694 1.00 0.00 C ATOM 432 C CYS A 31 3.623 0.799 -1.616 1.00 0.00 C ATOM 433 O CYS A 31 4.825 1.029 -1.469 1.00 0.00 O ATOM 434 CB CYS A 31 2.801 2.939 -0.593 1.00 0.00 C ATOM 435 SG CYS A 31 1.291 3.871 -0.191 1.00 0.00 S ATOM 0 H CYS A 31 2.819 1.426 1.397 1.00 0.00 H new ATOM 0 HA CYS A 31 1.590 1.271 -1.109 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.554 3.139 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.201 3.304 -1.539 1.00 0.00 H new ATOM 440 N LEU A 32 3.132 -0.017 -2.548 1.00 0.00 N ATOM 441 CA LEU A 32 3.974 -0.814 -3.432 1.00 0.00 C ATOM 442 C LEU A 32 4.890 0.082 -4.257 1.00 0.00 C ATOM 443 O LEU A 32 6.076 -0.205 -4.417 1.00 0.00 O ATOM 444 CB LEU A 32 3.069 -1.683 -4.327 1.00 0.00 C ATOM 445 CG LEU A 32 3.755 -2.723 -5.223 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.257 -2.088 -6.505 1.00 0.00 C ATOM 447 CD2 LEU A 32 4.894 -3.409 -4.482 1.00 0.00 C ATOM 0 H LEU A 32 2.133 -0.143 -2.710 1.00 0.00 H new ATOM 0 HA LEU A 32 4.618 -1.466 -2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.361 -2.206 -3.684 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.488 -1.018 -4.966 1.00 0.00 H new ATOM 0 HG LEU A 32 3.015 -3.479 -5.486 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.739 -2.846 -7.122 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.418 -1.656 -7.050 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.976 -1.304 -6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.365 -4.142 -5.137 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.631 -2.665 -4.180 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.502 -3.912 -3.598 1.00 0.00 H new ATOM 459 N TYR A 33 4.342 1.169 -4.763 1.00 0.00 N ATOM 460 CA TYR A 33 5.129 2.126 -5.522 1.00 0.00 C ATOM 461 C TYR A 33 5.653 3.223 -4.609 1.00 0.00 C ATOM 462 O TYR A 33 4.981 4.263 -4.476 1.00 0.00 O ATOM 463 CB TYR A 33 4.306 2.721 -6.664 1.00 0.00 C ATOM 464 CG TYR A 33 4.152 1.778 -7.829 1.00 0.00 C ATOM 465 CD1 TYR A 33 5.123 1.715 -8.812 1.00 0.00 C ATOM 466 CD2 TYR A 33 3.045 0.951 -7.943 1.00 0.00 C ATOM 467 CE1 TYR A 33 4.998 0.855 -9.882 1.00 0.00 C ATOM 468 CE2 TYR A 33 2.910 0.086 -9.010 1.00 0.00 C ATOM 469 CZ TYR A 33 3.890 0.042 -9.977 1.00 0.00 C ATOM 470 OH TYR A 33 3.763 -0.818 -11.046 1.00 0.00 O ATOM 471 OXT TYR A 33 6.738 3.032 -4.022 1.00 0.00 O ATOM 0 H TYR A 33 3.357 1.413 -4.664 1.00 0.00 H new ATOM 0 HA TYR A 33 5.980 1.602 -5.957 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.319 2.993 -6.290 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.781 3.640 -7.007 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.994 2.350 -8.740 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.276 0.984 -7.185 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.765 0.819 -10.642 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.042 -0.552 -9.086 1.00 0.00 H new ATOM 0 HH TYR A 33 2.926 -1.321 -10.963 1.00 0.00 H new