USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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 140:sc= -1.83 (180deg=-2.37) USER MOD Single : A 10 GLN : amide:sc= -1.02 K(o=-1,f=-2.5!) USER MOD Single : A 11 LYS NZ :NH3+ 171:sc=-0.00707 (180deg=-0.121) USER MOD Single : A 16 MET CE :methyl -172:sc= 0 (180deg=-0.0264) USER MOD Single : A 18 HIS : no HD1:sc= -0.251 X(o=-0.25,f=-0.59) USER MOD Single : A 23 HIS : no HD1:sc= -0.946 K(o=-0.95,f=-6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -10.349 -4.145 1.324 1.00 0.00 N ATOM 11 CA LEU A 2 -9.739 -3.408 0.210 1.00 0.00 C ATOM 12 C LEU A 2 -10.782 -2.513 -0.474 1.00 0.00 C ATOM 13 O LEU A 2 -11.863 -2.976 -0.831 1.00 0.00 O ATOM 14 CB LEU A 2 -9.095 -4.356 -0.817 1.00 0.00 C ATOM 15 CG LEU A 2 -8.120 -5.395 -0.245 1.00 0.00 C ATOM 16 CD1 LEU A 2 -7.609 -6.307 -1.348 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.955 -4.720 0.465 1.00 0.00 C ATOM 0 HA LEU A 2 -8.948 -2.783 0.624 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.889 -4.883 -1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.565 -3.755 -1.556 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.660 -5.997 0.486 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.919 -7.038 -0.926 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.449 -6.826 -1.810 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.092 -5.713 -2.101 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.280 -5.480 0.860 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.416 -4.088 -0.241 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.333 -4.109 1.284 1.00 0.00 H new ATOM 29 N ILE A 3 -10.443 -1.231 -0.653 1.00 0.00 N ATOM 30 CA ILE A 3 -11.361 -0.245 -1.241 1.00 0.00 C ATOM 31 C ILE A 3 -12.551 0.036 -0.313 1.00 0.00 C ATOM 32 O ILE A 3 -13.581 -0.640 -0.368 1.00 0.00 O ATOM 33 CB ILE A 3 -11.875 -0.685 -2.633 1.00 0.00 C ATOM 34 CG1 ILE A 3 -10.693 -0.952 -3.570 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.791 0.381 -3.228 1.00 0.00 C ATOM 36 CD1 ILE A 3 -11.097 -1.469 -4.931 1.00 0.00 C ATOM 0 H ILE A 3 -9.533 -0.849 -0.397 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.787 0.673 -1.366 1.00 0.00 H new ATOM 0 HB ILE A 3 -12.448 -1.605 -2.517 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.126 -0.030 -3.696 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.026 -1.675 -3.101 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.142 0.054 -4.207 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.645 0.536 -2.569 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.240 1.316 -3.334 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.206 -1.634 -5.537 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -11.638 -2.409 -4.817 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -11.739 -0.738 -5.422 1.00 0.00 H new ATOM 48 N GLU A 4 -12.383 1.026 0.551 1.00 0.00 N ATOM 49 CA GLU A 4 -13.434 1.458 1.463 1.00 0.00 C ATOM 50 C GLU A 4 -13.409 2.976 1.610 1.00 0.00 C ATOM 51 O GLU A 4 -14.447 3.639 1.576 1.00 0.00 O ATOM 52 CB GLU A 4 -13.245 0.802 2.831 1.00 0.00 C ATOM 53 CG GLU A 4 -14.316 1.168 3.843 1.00 0.00 C ATOM 54 CD GLU A 4 -14.027 0.606 5.218 1.00 0.00 C ATOM 55 OE1 GLU A 4 -13.236 1.225 5.965 1.00 0.00 O ATOM 56 OE2 GLU A 4 -14.580 -0.456 5.562 1.00 0.00 O ATOM 0 H GLU A 4 -11.514 1.553 0.640 1.00 0.00 H new ATOM 0 HA GLU A 4 -14.398 1.156 1.054 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.233 -0.281 2.705 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.271 1.088 3.228 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.396 2.253 3.907 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -15.281 0.797 3.497 1.00 0.00 H new ATOM 63 N SER A 5 -12.215 3.522 1.772 1.00 0.00 N ATOM 64 CA SER A 5 -12.034 4.957 1.940 1.00 0.00 C ATOM 65 C SER A 5 -10.690 5.389 1.359 1.00 0.00 C ATOM 66 O SER A 5 -9.681 4.713 1.549 1.00 0.00 O ATOM 67 CB SER A 5 -12.123 5.333 3.420 1.00 0.00 C ATOM 68 OG SER A 5 -13.406 5.026 3.948 1.00 0.00 O ATOM 0 H SER A 5 -11.347 2.987 1.791 1.00 0.00 H new ATOM 0 HA SER A 5 -12.828 5.477 1.403 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.357 4.798 3.981 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.921 6.397 3.541 1.00 0.00 H new ATOM 0 HG SER A 5 -13.438 5.274 4.896 1.00 0.00 H new ATOM 74 N ILE A 6 -10.674 6.521 0.671 1.00 0.00 N ATOM 75 CA ILE A 6 -9.492 6.939 -0.070 1.00 0.00 C ATOM 76 C ILE A 6 -8.548 7.757 0.810 1.00 0.00 C ATOM 77 O ILE A 6 -8.567 8.989 0.808 1.00 0.00 O ATOM 78 CB ILE A 6 -9.872 7.738 -1.341 1.00 0.00 C ATOM 79 CG1 ILE A 6 -10.803 6.906 -2.230 1.00 0.00 C ATOM 80 CG2 ILE A 6 -8.625 8.138 -2.122 1.00 0.00 C ATOM 81 CD1 ILE A 6 -11.273 7.637 -3.466 1.00 0.00 C ATOM 0 H ILE A 6 -11.463 7.165 0.610 1.00 0.00 H new ATOM 0 HA ILE A 6 -8.972 6.034 -0.383 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.391 8.645 -1.032 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -10.285 5.995 -2.532 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -11.672 6.601 -1.646 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -8.916 8.698 -3.011 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.986 8.760 -1.494 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -8.080 7.243 -2.420 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -11.928 6.987 -4.046 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.819 8.534 -3.173 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -10.412 7.919 -4.072 1.00 0.00 H new ATOM 93 N ALA A 7 -7.747 7.050 1.587 1.00 0.00 N ATOM 94 CA ALA A 7 -6.708 7.662 2.399 1.00 0.00 C ATOM 95 C ALA A 7 -5.399 7.682 1.617 1.00 0.00 C ATOM 96 O ALA A 7 -5.258 6.956 0.638 1.00 0.00 O ATOM 97 CB ALA A 7 -6.550 6.905 3.710 1.00 0.00 C ATOM 0 H ALA A 7 -7.798 6.035 1.674 1.00 0.00 H new ATOM 0 HA ALA A 7 -6.989 8.688 2.637 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -5.769 7.373 4.309 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -7.491 6.928 4.259 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -6.277 5.871 3.502 1.00 0.00 H new ATOM 103 N CYS A 8 -4.458 8.532 1.998 1.00 0.00 N ATOM 104 CA CYS A 8 -3.183 8.580 1.296 1.00 0.00 C ATOM 105 C CYS A 8 -2.011 8.384 2.250 1.00 0.00 C ATOM 106 O CYS A 8 -1.743 9.212 3.120 1.00 0.00 O ATOM 107 CB CYS A 8 -3.055 9.895 0.515 1.00 0.00 C ATOM 108 SG CYS A 8 -1.351 10.419 0.113 1.00 0.00 S ATOM 0 H CYS A 8 -4.548 9.187 2.775 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.156 7.755 0.585 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.614 9.799 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.532 10.687 1.093 1.00 0.00 H new ATOM 113 N MET A 9 -1.331 7.263 2.069 1.00 0.00 N ATOM 114 CA MET A 9 -0.107 6.947 2.794 1.00 0.00 C ATOM 115 C MET A 9 1.074 7.020 1.838 1.00 0.00 C ATOM 116 O MET A 9 0.954 6.669 0.661 1.00 0.00 O ATOM 117 CB MET A 9 -0.194 5.540 3.395 1.00 0.00 C ATOM 118 CG MET A 9 -1.366 5.347 4.349 1.00 0.00 C ATOM 119 SD MET A 9 -1.182 6.271 5.888 1.00 0.00 S ATOM 120 CE MET A 9 0.076 5.302 6.717 1.00 0.00 C ATOM 0 H MET A 9 -1.615 6.539 1.409 1.00 0.00 H new ATOM 0 HA MET A 9 0.026 7.666 3.602 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.274 4.814 2.586 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.733 5.325 3.926 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.286 5.657 3.853 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.470 4.286 4.579 1.00 0.00 H new ATOM 0 HE1 MET A 9 0.776 5.969 7.220 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.394 4.648 7.452 1.00 0.00 H new ATOM 0 HE3 MET A 9 0.612 4.698 5.984 1.00 0.00 H new ATOM 130 N GLN A 10 2.208 7.481 2.344 1.00 0.00 N ATOM 131 CA GLN A 10 3.398 7.652 1.523 1.00 0.00 C ATOM 132 C GLN A 10 4.021 6.297 1.201 1.00 0.00 C ATOM 133 O GLN A 10 3.709 5.290 1.842 1.00 0.00 O ATOM 134 CB GLN A 10 4.430 8.548 2.225 1.00 0.00 C ATOM 135 CG GLN A 10 3.910 9.916 2.659 1.00 0.00 C ATOM 136 CD GLN A 10 3.132 9.874 3.966 1.00 0.00 C ATOM 137 OE1 GLN A 10 1.910 9.716 3.978 1.00 0.00 O ATOM 138 NE2 GLN A 10 3.839 9.999 5.079 1.00 0.00 N ATOM 0 H GLN A 10 2.330 7.744 3.322 1.00 0.00 H new ATOM 0 HA GLN A 10 3.097 8.136 0.594 1.00 0.00 H new ATOM 0 HB2 GLN A 10 4.806 8.024 3.104 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.277 8.694 1.555 1.00 0.00 H new ATOM 0 HG2 GLN A 10 4.752 10.600 2.766 1.00 0.00 H new ATOM 0 HG3 GLN A 10 3.269 10.320 1.875 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.850 10.128 5.029 1.00 0.00 H new ATOM 0 HE22 GLN A 10 3.373 9.966 5.986 1.00 0.00 H new ATOM 147 N LYS A 11 4.904 6.282 0.210 1.00 0.00 N ATOM 148 CA LYS A 11 5.527 5.049 -0.254 1.00 0.00 C ATOM 149 C LYS A 11 6.329 4.384 0.858 1.00 0.00 C ATOM 150 O LYS A 11 7.149 5.026 1.515 1.00 0.00 O ATOM 151 CB LYS A 11 6.425 5.335 -1.458 1.00 0.00 C ATOM 152 CG LYS A 11 7.026 4.081 -2.086 1.00 0.00 C ATOM 153 CD LYS A 11 7.757 4.392 -3.390 1.00 0.00 C ATOM 154 CE LYS A 11 8.922 5.354 -3.174 1.00 0.00 C ATOM 155 NZ LYS A 11 9.961 4.778 -2.282 1.00 0.00 N ATOM 0 H LYS A 11 5.206 7.117 -0.291 1.00 0.00 H new ATOM 0 HA LYS A 11 4.736 4.361 -0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.847 5.867 -2.213 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.233 5.998 -1.148 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.719 3.619 -1.383 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.235 3.356 -2.277 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.128 3.465 -3.828 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.057 4.825 -4.105 1.00 0.00 H new ATOM 0 HE2 LYS A 11 9.369 5.604 -4.136 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.550 6.284 -2.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.799 5.394 -2.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.586 4.704 -1.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.226 3.832 -2.624 1.00 0.00 H new ATOM 169 N GLY A 12 6.080 3.098 1.067 1.00 0.00 N ATOM 170 CA GLY A 12 6.781 2.361 2.101 1.00 0.00 C ATOM 171 C GLY A 12 6.030 2.331 3.416 1.00 0.00 C ATOM 172 O GLY A 12 6.477 1.705 4.377 1.00 0.00 O ATOM 0 H GLY A 12 5.402 2.550 0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.949 1.339 1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.762 2.810 2.259 1.00 0.00 H new ATOM 176 N LEU A 13 4.890 3.003 3.469 1.00 0.00 N ATOM 177 CA LEU A 13 4.086 3.034 4.677 1.00 0.00 C ATOM 178 C LEU A 13 3.026 1.944 4.638 1.00 0.00 C ATOM 179 O LEU A 13 2.624 1.503 3.564 1.00 0.00 O ATOM 180 CB LEU A 13 3.426 4.403 4.846 1.00 0.00 C ATOM 181 CG LEU A 13 4.237 5.436 5.629 1.00 0.00 C ATOM 182 CD1 LEU A 13 5.588 5.693 4.980 1.00 0.00 C ATOM 183 CD2 LEU A 13 3.450 6.725 5.752 1.00 0.00 C ATOM 0 H LEU A 13 4.503 3.533 2.689 1.00 0.00 H new ATOM 0 HA LEU A 13 4.741 2.855 5.529 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.214 4.808 3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.468 4.265 5.346 1.00 0.00 H new ATOM 0 HG LEU A 13 4.424 5.036 6.626 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.137 6.432 5.563 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.157 4.764 4.944 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.440 6.067 3.967 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.034 7.456 6.311 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.235 7.116 4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.514 6.531 6.276 1.00 0.00 H new ATOM 195 N PRO A 14 2.566 1.495 5.816 1.00 0.00 N ATOM 196 CA PRO A 14 1.585 0.414 5.927 1.00 0.00 C ATOM 197 C PRO A 14 0.225 0.812 5.374 1.00 0.00 C ATOM 198 O PRO A 14 -0.377 1.782 5.834 1.00 0.00 O ATOM 199 CB PRO A 14 1.483 0.156 7.439 1.00 0.00 C ATOM 200 CG PRO A 14 2.643 0.867 8.048 1.00 0.00 C ATOM 201 CD PRO A 14 2.955 2.014 7.134 1.00 0.00 C ATOM 0 HA PRO A 14 1.891 -0.462 5.354 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.540 0.531 7.838 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.519 -0.911 7.658 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.400 1.222 9.050 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.501 0.201 8.145 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.390 2.908 7.399 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.011 2.282 7.168 1.00 0.00 H new ATOM 209 N CYS A 15 -0.254 0.065 4.392 1.00 0.00 N ATOM 210 CA CYS A 15 -1.565 0.308 3.820 1.00 0.00 C ATOM 211 C CYS A 15 -2.428 -0.921 4.043 1.00 0.00 C ATOM 212 O CYS A 15 -1.911 -2.034 4.100 1.00 0.00 O ATOM 213 CB CYS A 15 -1.454 0.629 2.327 1.00 0.00 C ATOM 214 SG CYS A 15 -1.168 -0.817 1.255 1.00 0.00 S ATOM 0 H CYS A 15 0.249 -0.718 3.974 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.023 1.169 4.307 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.370 1.126 2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.639 1.339 2.182 1.00 0.00 H new ATOM 219 N MET A 16 -3.727 -0.735 4.201 1.00 0.00 N ATOM 220 CA MET A 16 -4.600 -1.861 4.526 1.00 0.00 C ATOM 221 C MET A 16 -5.723 -2.023 3.514 1.00 0.00 C ATOM 222 O MET A 16 -6.517 -2.960 3.602 1.00 0.00 O ATOM 223 CB MET A 16 -5.165 -1.711 5.943 1.00 0.00 C ATOM 224 CG MET A 16 -4.087 -1.751 7.014 1.00 0.00 C ATOM 225 SD MET A 16 -3.229 -3.337 7.066 1.00 0.00 S ATOM 226 CE MET A 16 -1.540 -2.802 7.336 1.00 0.00 C ATOM 0 H MET A 16 -4.198 0.165 4.113 1.00 0.00 H new ATOM 0 HA MET A 16 -3.994 -2.766 4.483 1.00 0.00 H new ATOM 0 HB2 MET A 16 -5.708 -0.768 6.015 1.00 0.00 H new ATOM 0 HB3 MET A 16 -5.885 -2.508 6.129 1.00 0.00 H new ATOM 0 HG2 MET A 16 -3.365 -0.956 6.829 1.00 0.00 H new ATOM 0 HG3 MET A 16 -4.537 -1.552 7.987 1.00 0.00 H new ATOM 0 HE1 MET A 16 -0.869 -3.657 7.250 1.00 0.00 H new ATOM 0 HE2 MET A 16 -1.272 -2.054 6.590 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.450 -2.370 8.333 1.00 0.00 H new ATOM 236 N GLU A 17 -5.788 -1.123 2.550 1.00 0.00 N ATOM 237 CA GLU A 17 -6.756 -1.241 1.475 1.00 0.00 C ATOM 238 C GLU A 17 -6.203 -0.623 0.202 1.00 0.00 C ATOM 239 O GLU A 17 -5.371 0.270 0.263 1.00 0.00 O ATOM 240 CB GLU A 17 -8.094 -0.603 1.855 1.00 0.00 C ATOM 241 CG GLU A 17 -8.055 0.901 2.020 1.00 0.00 C ATOM 242 CD GLU A 17 -9.435 1.483 2.190 1.00 0.00 C ATOM 243 OE1 GLU A 17 -9.930 1.539 3.333 1.00 0.00 O ATOM 244 OE2 GLU A 17 -10.043 1.857 1.174 1.00 0.00 O ATOM 0 H GLU A 17 -5.183 -0.304 2.489 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.939 -2.301 1.298 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.830 -0.852 1.090 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.441 -1.048 2.788 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -7.444 1.156 2.886 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.576 1.350 1.150 1.00 0.00 H new ATOM 251 N HIS A 18 -6.674 -1.109 -0.940 1.00 0.00 N ATOM 252 CA HIS A 18 -6.121 -0.740 -2.249 1.00 0.00 C ATOM 253 C HIS A 18 -5.911 0.769 -2.406 1.00 0.00 C ATOM 254 O HIS A 18 -4.857 1.211 -2.858 1.00 0.00 O ATOM 255 CB HIS A 18 -7.060 -1.244 -3.345 1.00 0.00 C ATOM 256 CG HIS A 18 -6.502 -1.138 -4.728 1.00 0.00 C ATOM 257 ND1 HIS A 18 -5.463 -1.918 -5.183 1.00 0.00 N ATOM 258 CD2 HIS A 18 -6.850 -0.341 -5.761 1.00 0.00 C ATOM 259 CE1 HIS A 18 -5.190 -1.604 -6.431 1.00 0.00 C ATOM 260 NE2 HIS A 18 -6.021 -0.650 -6.809 1.00 0.00 N ATOM 0 H HIS A 18 -7.449 -1.770 -0.991 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.139 -1.205 -2.332 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.308 -2.286 -3.144 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -7.992 -0.680 -3.297 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.635 0.401 -5.762 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.419 -2.050 -7.041 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -6.043 -0.214 -7.731 1.00 0.00 H new ATOM 269 N VAL A 19 -6.915 1.549 -2.036 1.00 0.00 N ATOM 270 CA VAL A 19 -6.873 2.991 -2.241 1.00 0.00 C ATOM 271 C VAL A 19 -6.223 3.733 -1.073 1.00 0.00 C ATOM 272 O VAL A 19 -6.112 4.956 -1.105 1.00 0.00 O ATOM 273 CB VAL A 19 -8.273 3.565 -2.520 1.00 0.00 C ATOM 274 CG1 VAL A 19 -8.854 2.952 -3.782 1.00 0.00 C ATOM 275 CG2 VAL A 19 -9.194 3.342 -1.339 1.00 0.00 C ATOM 0 H VAL A 19 -7.769 1.209 -1.593 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.249 3.151 -3.120 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.179 4.640 -2.672 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.845 3.368 -3.966 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.204 3.176 -4.628 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.931 1.872 -3.659 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -10.177 3.757 -1.561 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -9.286 2.273 -1.146 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -8.783 3.835 -0.458 1.00 0.00 H new ATOM 285 N ASP A 20 -5.797 2.989 -0.051 1.00 0.00 N ATOM 286 CA ASP A 20 -5.162 3.579 1.140 1.00 0.00 C ATOM 287 C ASP A 20 -3.842 4.247 0.766 1.00 0.00 C ATOM 288 O ASP A 20 -3.309 5.086 1.496 1.00 0.00 O ATOM 289 CB ASP A 20 -4.922 2.499 2.201 1.00 0.00 C ATOM 290 CG ASP A 20 -4.552 3.059 3.558 1.00 0.00 C ATOM 291 OD1 ASP A 20 -5.355 3.824 4.131 1.00 0.00 O ATOM 292 OD2 ASP A 20 -3.471 2.713 4.073 1.00 0.00 O ATOM 0 H ASP A 20 -5.878 1.973 -0.020 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.831 4.335 1.550 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.822 1.892 2.300 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.126 1.837 1.861 1.00 0.00 H new ATOM 297 N CYS A 21 -3.322 3.861 -0.380 1.00 0.00 N ATOM 298 CA CYS A 21 -2.143 4.489 -0.938 1.00 0.00 C ATOM 299 C CYS A 21 -2.555 5.506 -1.989 1.00 0.00 C ATOM 300 O CYS A 21 -3.437 5.244 -2.802 1.00 0.00 O ATOM 301 CB CYS A 21 -1.232 3.431 -1.539 1.00 0.00 C ATOM 302 SG CYS A 21 -0.627 2.246 -0.311 1.00 0.00 S ATOM 0 H CYS A 21 -3.703 3.105 -0.949 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.597 5.006 -0.150 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.771 2.895 -2.320 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.382 3.919 -2.016 1.00 0.00 H new ATOM 307 N CYS A 22 -1.913 6.670 -1.947 1.00 0.00 N ATOM 308 CA CYS A 22 -2.234 7.792 -2.826 1.00 0.00 C ATOM 309 C CYS A 22 -2.180 7.400 -4.301 1.00 0.00 C ATOM 310 O CYS A 22 -2.879 7.979 -5.129 1.00 0.00 O ATOM 311 CB CYS A 22 -1.245 8.922 -2.554 1.00 0.00 C ATOM 312 SG CYS A 22 -0.534 8.849 -0.876 1.00 0.00 S ATOM 0 H CYS A 22 -1.150 6.863 -1.298 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.254 8.113 -2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.440 8.878 -3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.748 9.880 -2.689 1.00 0.00 H new ATOM 317 N HIS A 23 -1.342 6.421 -4.623 1.00 0.00 N ATOM 318 CA HIS A 23 -1.210 5.952 -5.998 1.00 0.00 C ATOM 319 C HIS A 23 -2.004 4.662 -6.219 1.00 0.00 C ATOM 320 O HIS A 23 -1.933 4.049 -7.284 1.00 0.00 O ATOM 321 CB HIS A 23 0.265 5.750 -6.346 1.00 0.00 C ATOM 322 CG HIS A 23 1.098 6.983 -6.147 1.00 0.00 C ATOM 323 ND1 HIS A 23 2.196 7.021 -5.318 1.00 0.00 N ATOM 324 CD2 HIS A 23 0.988 8.226 -6.672 1.00 0.00 C ATOM 325 CE1 HIS A 23 2.727 8.229 -5.344 1.00 0.00 C ATOM 326 NE2 HIS A 23 2.013 8.980 -6.159 1.00 0.00 N ATOM 0 H HIS A 23 -0.745 5.937 -3.952 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.623 6.712 -6.661 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.669 4.945 -5.732 1.00 0.00 H new ATOM 0 HB3 HIS A 23 0.345 5.430 -7.385 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.233 8.562 -7.367 1.00 0.00 H new ATOM 0 HE1 HIS A 23 3.598 8.548 -4.791 1.00 0.00 H new ATOM 0 HE2 HIS A 23 2.193 9.961 -6.373 1.00 0.00 H new ATOM 335 N GLY A 24 -2.750 4.257 -5.196 1.00 0.00 N ATOM 336 CA GLY A 24 -3.706 3.170 -5.323 1.00 0.00 C ATOM 337 C GLY A 24 -3.107 1.796 -5.578 1.00 0.00 C ATOM 338 O GLY A 24 -3.730 0.981 -6.248 1.00 0.00 O ATOM 0 H GLY A 24 -2.708 4.671 -4.265 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.300 3.124 -4.410 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.391 3.405 -6.138 1.00 0.00 H new ATOM 342 N VAL A 25 -1.909 1.520 -5.073 1.00 0.00 N ATOM 343 CA VAL A 25 -1.353 0.175 -5.194 1.00 0.00 C ATOM 344 C VAL A 25 -0.906 -0.380 -3.843 1.00 0.00 C ATOM 345 O VAL A 25 0.079 0.083 -3.265 1.00 0.00 O ATOM 346 CB VAL A 25 -0.167 0.126 -6.169 1.00 0.00 C ATOM 347 CG1 VAL A 25 0.319 -1.304 -6.330 1.00 0.00 C ATOM 348 CG2 VAL A 25 -0.558 0.710 -7.514 1.00 0.00 C ATOM 0 H VAL A 25 -1.315 2.192 -4.587 1.00 0.00 H new ATOM 0 HA VAL A 25 -2.159 -0.445 -5.586 1.00 0.00 H new ATOM 0 HB VAL A 25 0.645 0.727 -5.760 1.00 0.00 H new ATOM 0 HG11 VAL A 25 1.160 -1.327 -7.023 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.636 -1.692 -5.362 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.490 -1.921 -6.720 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.295 0.667 -8.191 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.384 0.136 -7.934 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.866 1.748 -7.384 1.00 0.00 H new ATOM 358 N CYS A 26 -1.640 -1.367 -3.347 1.00 0.00 N ATOM 359 CA CYS A 26 -1.264 -2.080 -2.131 1.00 0.00 C ATOM 360 C CYS A 26 -0.753 -3.483 -2.448 1.00 0.00 C ATOM 361 O CYS A 26 -1.503 -4.332 -2.934 1.00 0.00 O ATOM 362 CB CYS A 26 -2.442 -2.151 -1.161 1.00 0.00 C ATOM 363 SG CYS A 26 -2.635 -0.655 -0.144 1.00 0.00 S ATOM 0 H CYS A 26 -2.507 -1.695 -3.772 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.455 -1.524 -1.657 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -3.359 -2.317 -1.727 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.311 -3.012 -0.506 1.00 0.00 H new ATOM 368 N ASP A 27 0.518 -3.724 -2.170 1.00 0.00 N ATOM 369 CA ASP A 27 1.127 -5.027 -2.421 1.00 0.00 C ATOM 370 C ASP A 27 2.066 -5.368 -1.272 1.00 0.00 C ATOM 371 O ASP A 27 2.988 -4.597 -1.007 1.00 0.00 O ATOM 372 CB ASP A 27 1.911 -4.985 -3.737 1.00 0.00 C ATOM 373 CG ASP A 27 2.332 -6.359 -4.219 1.00 0.00 C ATOM 374 OD1 ASP A 27 1.495 -7.062 -4.824 1.00 0.00 O ATOM 375 OD2 ASP A 27 3.503 -6.741 -4.007 1.00 0.00 O ATOM 0 H ASP A 27 1.153 -3.034 -1.769 1.00 0.00 H new ATOM 0 HA ASP A 27 0.350 -5.788 -2.495 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.299 -4.509 -4.503 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.797 -4.364 -3.606 1.00 0.00 H new ATOM 380 N SER A 28 1.836 -6.498 -0.579 1.00 0.00 N ATOM 381 CA SER A 28 2.652 -6.829 0.590 1.00 0.00 C ATOM 382 C SER A 28 2.478 -5.712 1.608 1.00 0.00 C ATOM 383 O SER A 28 3.420 -4.969 1.883 1.00 0.00 O ATOM 384 CB SER A 28 4.126 -7.022 0.205 1.00 0.00 C ATOM 385 OG SER A 28 4.908 -7.438 1.314 1.00 0.00 O ATOM 0 H SER A 28 1.110 -7.178 -0.805 1.00 0.00 H new ATOM 0 HA SER A 28 2.326 -7.775 1.021 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.200 -7.763 -0.591 1.00 0.00 H new ATOM 0 HB3 SER A 28 4.524 -6.088 -0.191 1.00 0.00 H new ATOM 0 HG SER A 28 5.840 -7.553 1.033 1.00 0.00 H new ATOM 391 N LEU A 29 1.276 -5.642 2.198 1.00 0.00 N ATOM 392 CA LEU A 29 0.614 -4.379 2.537 1.00 0.00 C ATOM 393 C LEU A 29 1.557 -3.320 3.085 1.00 0.00 C ATOM 394 O LEU A 29 1.753 -3.155 4.290 1.00 0.00 O ATOM 395 CB LEU A 29 -0.480 -4.645 3.574 1.00 0.00 C ATOM 396 CG LEU A 29 -1.662 -5.494 3.098 1.00 0.00 C ATOM 397 CD1 LEU A 29 -2.650 -5.717 4.229 1.00 0.00 C ATOM 398 CD2 LEU A 29 -2.350 -4.834 1.919 1.00 0.00 C ATOM 0 H LEU A 29 0.734 -6.467 2.454 1.00 0.00 H new ATOM 0 HA LEU A 29 0.202 -3.988 1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.026 -5.138 4.434 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.864 -3.686 3.923 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.280 -6.463 2.778 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.483 -6.322 3.871 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.153 -6.234 5.050 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.025 -4.755 4.579 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.187 -5.451 1.594 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -2.717 -3.851 2.215 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.641 -4.724 1.099 1.00 0.00 H new ATOM 410 N PHE A 30 2.098 -2.599 2.117 1.00 0.00 N ATOM 411 CA PHE A 30 2.793 -1.345 2.271 1.00 0.00 C ATOM 412 C PHE A 30 2.580 -0.612 0.959 1.00 0.00 C ATOM 413 O PHE A 30 2.399 -1.263 -0.073 1.00 0.00 O ATOM 414 CB PHE A 30 4.293 -1.547 2.520 1.00 0.00 C ATOM 415 CG PHE A 30 4.643 -1.986 3.913 1.00 0.00 C ATOM 416 CD1 PHE A 30 4.765 -1.056 4.932 1.00 0.00 C ATOM 417 CD2 PHE A 30 4.866 -3.321 4.200 1.00 0.00 C ATOM 418 CE1 PHE A 30 5.099 -1.451 6.211 1.00 0.00 C ATOM 419 CE2 PHE A 30 5.199 -3.723 5.477 1.00 0.00 C ATOM 420 CZ PHE A 30 5.316 -2.785 6.486 1.00 0.00 C ATOM 0 H PHE A 30 2.057 -2.899 1.143 1.00 0.00 H new ATOM 0 HA PHE A 30 2.415 -0.793 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.668 -2.289 1.815 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.812 -0.613 2.307 1.00 0.00 H new ATOM 0 HD1 PHE A 30 4.597 -0.010 4.723 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.778 -4.057 3.415 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.191 -0.716 6.997 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.368 -4.769 5.688 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.577 -3.096 7.487 1.00 0.00 H new ATOM 430 N CYS A 31 2.557 0.704 0.983 1.00 0.00 N ATOM 431 CA CYS A 31 2.374 1.465 -0.241 1.00 0.00 C ATOM 432 C CYS A 31 3.496 1.196 -1.231 1.00 0.00 C ATOM 433 O CYS A 31 4.626 1.663 -1.060 1.00 0.00 O ATOM 434 CB CYS A 31 2.245 2.951 0.067 1.00 0.00 C ATOM 435 SG CYS A 31 0.646 3.357 0.812 1.00 0.00 S ATOM 0 H CYS A 31 2.661 1.267 1.827 1.00 0.00 H new ATOM 0 HA CYS A 31 1.446 1.138 -0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.046 3.251 0.743 1.00 0.00 H new ATOM 0 HB3 CYS A 31 2.372 3.523 -0.852 1.00 0.00 H new ATOM 440 N LEU A 32 3.157 0.418 -2.256 1.00 0.00 N ATOM 441 CA LEU A 32 4.106 -0.021 -3.263 1.00 0.00 C ATOM 442 C LEU A 32 4.573 1.176 -4.085 1.00 0.00 C ATOM 443 O LEU A 32 5.767 1.350 -4.331 1.00 0.00 O ATOM 444 CB LEU A 32 3.431 -1.086 -4.148 1.00 0.00 C ATOM 445 CG LEU A 32 4.349 -1.980 -4.994 1.00 0.00 C ATOM 446 CD1 LEU A 32 4.903 -1.223 -6.183 1.00 0.00 C ATOM 447 CD2 LEU A 32 5.476 -2.552 -4.149 1.00 0.00 C ATOM 0 H LEU A 32 2.209 0.075 -2.408 1.00 0.00 H new ATOM 0 HA LEU A 32 4.985 -0.464 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.832 -1.730 -3.504 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.741 -0.578 -4.821 1.00 0.00 H new ATOM 0 HG LEU A 32 3.751 -2.809 -5.372 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.549 -1.881 -6.764 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.081 -0.877 -6.809 1.00 0.00 H new ATOM 0 HD13 LEU A 32 5.478 -0.366 -5.833 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.113 -3.182 -4.770 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.068 -1.737 -3.732 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.057 -3.148 -3.338 1.00 0.00 H new ATOM 459 N TYR A 33 3.624 2.003 -4.497 1.00 0.00 N ATOM 460 CA TYR A 33 3.932 3.225 -5.222 1.00 0.00 C ATOM 461 C TYR A 33 3.539 4.429 -4.385 1.00 0.00 C ATOM 462 O TYR A 33 4.429 5.201 -3.990 1.00 0.00 O ATOM 463 CB TYR A 33 3.201 3.284 -6.563 1.00 0.00 C ATOM 464 CG TYR A 33 3.648 2.256 -7.568 1.00 0.00 C ATOM 465 CD1 TYR A 33 4.842 2.400 -8.256 1.00 0.00 C ATOM 466 CD2 TYR A 33 2.863 1.151 -7.839 1.00 0.00 C ATOM 467 CE1 TYR A 33 5.241 1.463 -9.188 1.00 0.00 C ATOM 468 CE2 TYR A 33 3.246 0.213 -8.767 1.00 0.00 C ATOM 469 CZ TYR A 33 4.438 0.370 -9.440 1.00 0.00 C ATOM 470 OH TYR A 33 4.824 -0.565 -10.374 1.00 0.00 O ATOM 471 OXT TYR A 33 2.330 4.601 -4.125 1.00 0.00 O ATOM 0 H TYR A 33 2.628 1.848 -4.340 1.00 0.00 H new ATOM 0 HA TYR A 33 5.004 3.235 -5.417 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.133 3.158 -6.385 1.00 0.00 H new ATOM 0 HB3 TYR A 33 3.338 4.276 -6.993 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.469 3.257 -8.060 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.930 1.022 -7.311 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.175 1.585 -9.716 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.617 -0.642 -8.968 1.00 0.00 H new ATOM 0 HH TYR A 33 4.147 -1.271 -10.429 1.00 0.00 H new