USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 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 Set 1.1: A 7 GLN : amide:sc= 1.05 K(o=2.2,f=-2.4) USER MOD Set 1.2: A 13 THR OG1 : rot 45:sc= 1.12 USER MOD Single : A 1 GLU N :NH3+ -168:sc= 0 (180deg=-0.186) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -72:sc= 0.00376 USER MOD Single : A 19 ASN : amide:sc= -0.246 X(o=-0.25,f=-0.7) USER MOD Single : A 23 SER OG : rot -71:sc= 0.353 USER MOD Single : A 24 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0966) USER MOD Single : A 29 GLN : amide:sc= -0.895 X(o=-0.89,f=-1.3) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 GLN : amide:sc= 0.504 K(o=0.5,f=-0.28) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 173:sc= 1.27 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.664 -14.947 6.552 1.00 0.00 N ATOM 2 CA GLU A 1 -12.749 -15.055 7.545 1.00 0.00 C ATOM 3 C GLU A 1 -13.314 -13.664 7.851 1.00 0.00 C ATOM 4 O GLU A 1 -14.450 -13.357 7.487 1.00 0.00 O ATOM 5 CB GLU A 1 -12.246 -15.758 8.817 1.00 0.00 C ATOM 6 CG GLU A 1 -11.783 -17.201 8.580 1.00 0.00 C ATOM 7 CD GLU A 1 -12.909 -18.099 8.083 1.00 0.00 C ATOM 8 OE1 GLU A 1 -13.164 -18.266 6.891 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.592 -18.687 9.114 1.00 0.00 O ATOM 0 H1 GLU A 1 -11.423 -15.894 6.197 1.00 0.00 H new ATOM 0 H2 GLU A 1 -11.976 -14.350 5.760 1.00 0.00 H new ATOM 0 H3 GLU A 1 -10.827 -14.521 6.998 1.00 0.00 H new ATOM 0 HA GLU A 1 -13.555 -15.663 7.135 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.419 -15.184 9.236 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -13.043 -15.759 9.561 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -10.972 -17.204 7.852 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -11.381 -17.607 9.508 1.00 0.00 H new ATOM 19 N ASP A 2 -12.535 -12.812 8.511 1.00 0.00 N ATOM 20 CA ASP A 2 -13.028 -11.467 8.844 1.00 0.00 C ATOM 21 C ASP A 2 -12.727 -10.498 7.690 1.00 0.00 C ATOM 22 O ASP A 2 -11.681 -10.605 7.047 1.00 0.00 O ATOM 23 CB ASP A 2 -12.346 -10.975 10.126 1.00 0.00 C ATOM 24 CG ASP A 2 -12.728 -11.813 11.341 1.00 0.00 C ATOM 25 OD1 ASP A 2 -13.782 -11.670 11.958 1.00 0.00 O ATOM 26 OD2 ASP A 2 -11.764 -12.733 11.654 1.00 0.00 O ATOM 0 H ASP A 2 -11.585 -13.014 8.821 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.106 -11.508 9.000 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.264 -11.003 9.993 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.619 -9.935 10.304 1.00 0.00 H new ATOM 32 N PRO A 3 -13.605 -9.532 7.401 1.00 0.00 N ATOM 33 CA PRO A 3 -13.394 -8.602 6.288 1.00 0.00 C ATOM 34 C PRO A 3 -12.358 -7.532 6.647 1.00 0.00 C ATOM 35 O PRO A 3 -12.513 -6.779 7.610 1.00 0.00 O ATOM 36 CB PRO A 3 -14.796 -8.011 6.114 1.00 0.00 C ATOM 37 CG PRO A 3 -15.429 -8.088 7.504 1.00 0.00 C ATOM 38 CD PRO A 3 -14.887 -9.388 8.093 1.00 0.00 C ATOM 0 HA PRO A 3 -13.000 -9.065 5.383 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -14.750 -6.982 5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -15.375 -8.576 5.384 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -15.153 -7.229 8.115 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -16.517 -8.101 7.445 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -14.761 -9.324 9.174 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -15.551 -10.230 7.899 1.00 0.00 H new ATOM 46 N LEU A 4 -11.291 -7.467 5.861 1.00 0.00 N ATOM 47 CA LEU A 4 -10.239 -6.477 6.123 1.00 0.00 C ATOM 48 C LEU A 4 -10.562 -5.185 5.366 1.00 0.00 C ATOM 49 O LEU A 4 -10.547 -5.140 4.135 1.00 0.00 O ATOM 50 CB LEU A 4 -8.897 -7.077 5.678 1.00 0.00 C ATOM 51 CG LEU A 4 -7.691 -6.165 5.937 1.00 0.00 C ATOM 52 CD1 LEU A 4 -7.451 -5.967 7.435 1.00 0.00 C ATOM 53 CD2 LEU A 4 -6.448 -6.788 5.299 1.00 0.00 C ATOM 0 H LEU A 4 -11.127 -8.069 5.054 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.180 -6.233 7.184 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.743 -8.023 6.198 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.947 -7.303 4.613 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.896 -5.189 5.497 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.589 -5.316 7.583 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.332 -5.511 7.888 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.261 -6.932 7.904 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -5.586 -6.146 5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -6.267 -7.769 5.738 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.604 -6.894 4.225 1.00 0.00 H new ATOM 65 N TYR A 5 -10.850 -4.123 6.109 1.00 0.00 N ATOM 66 CA TYR A 5 -11.184 -2.841 5.470 1.00 0.00 C ATOM 67 C TYR A 5 -9.907 -2.017 5.274 1.00 0.00 C ATOM 68 O TYR A 5 -9.637 -1.068 6.010 1.00 0.00 O ATOM 69 CB TYR A 5 -12.207 -2.084 6.328 1.00 0.00 C ATOM 70 CG TYR A 5 -13.558 -2.778 6.368 1.00 0.00 C ATOM 71 CD1 TYR A 5 -14.468 -2.549 5.388 1.00 0.00 C ATOM 72 CD2 TYR A 5 -13.863 -3.621 7.387 1.00 0.00 C ATOM 73 CE1 TYR A 5 -15.673 -3.166 5.422 1.00 0.00 C ATOM 74 CE2 TYR A 5 -15.070 -4.235 7.422 1.00 0.00 C ATOM 75 CZ TYR A 5 -15.974 -4.010 6.439 1.00 0.00 C ATOM 76 OH TYR A 5 -17.194 -4.633 6.472 1.00 0.00 O ATOM 0 H TYR A 5 -10.861 -4.114 7.129 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.629 -3.021 4.492 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -11.823 -1.985 7.343 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -12.332 -1.075 5.934 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -14.231 -1.873 4.579 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -13.143 -3.803 8.171 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -16.394 -2.986 4.639 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -15.312 -4.904 8.234 1.00 0.00 H new ATOM 0 HH TYR A 5 -17.248 -5.205 7.266 1.00 0.00 H new ATOM 86 N CYS A 6 -9.149 -2.398 4.247 1.00 0.00 N ATOM 87 CA CYS A 6 -7.797 -1.858 4.015 1.00 0.00 C ATOM 88 C CYS A 6 -7.531 -0.433 4.516 1.00 0.00 C ATOM 89 O CYS A 6 -8.083 0.536 3.993 1.00 0.00 O ATOM 90 CB CYS A 6 -7.585 -1.881 2.501 1.00 0.00 C ATOM 91 SG CYS A 6 -5.825 -1.883 2.134 1.00 0.00 S ATOM 0 H CYS A 6 -9.446 -3.084 3.553 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.110 -2.480 4.590 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.057 -2.765 2.072 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.060 -1.013 2.045 1.00 0.00 H new ATOM 96 N GLN A 7 -6.673 -0.296 5.520 1.00 0.00 N ATOM 97 CA GLN A 7 -6.358 1.044 6.031 1.00 0.00 C ATOM 98 C GLN A 7 -4.867 1.330 5.831 1.00 0.00 C ATOM 99 O GLN A 7 -4.048 1.174 6.736 1.00 0.00 O ATOM 100 CB GLN A 7 -6.783 1.135 7.501 1.00 0.00 C ATOM 101 CG GLN A 7 -6.655 2.565 8.037 1.00 0.00 C ATOM 102 CD GLN A 7 -7.176 2.679 9.464 1.00 0.00 C ATOM 103 OE1 GLN A 7 -8.339 2.999 9.702 1.00 0.00 O ATOM 104 NE2 GLN A 7 -6.320 2.424 10.435 1.00 0.00 N ATOM 0 H GLN A 7 -6.193 -1.065 5.988 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.910 1.807 5.481 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.815 0.798 7.604 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.167 0.464 8.101 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.610 2.874 8.005 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.209 3.247 7.392 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -5.360 2.160 10.212 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.618 2.491 11.408 1.00 0.00 H new ATOM 113 N ALA A 8 -4.520 1.783 4.631 1.00 0.00 N ATOM 114 CA ALA A 8 -3.133 2.192 4.370 1.00 0.00 C ATOM 115 C ALA A 8 -2.824 3.546 5.021 1.00 0.00 C ATOM 116 O ALA A 8 -3.713 4.255 5.496 1.00 0.00 O ATOM 117 CB ALA A 8 -2.936 2.273 2.854 1.00 0.00 C ATOM 0 H ALA A 8 -5.156 1.877 3.839 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.450 1.461 4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.912 2.575 2.636 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.129 1.297 2.409 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.627 3.005 2.436 1.00 0.00 H new ATOM 123 N ILE A 9 -1.547 3.915 5.044 1.00 0.00 N ATOM 124 CA ILE A 9 -1.155 5.185 5.675 1.00 0.00 C ATOM 125 C ILE A 9 -1.607 6.372 4.810 1.00 0.00 C ATOM 126 O ILE A 9 -1.050 6.659 3.750 1.00 0.00 O ATOM 127 CB ILE A 9 0.360 5.171 5.975 1.00 0.00 C ATOM 128 CG1 ILE A 9 0.816 6.437 6.714 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.216 5.000 4.714 1.00 0.00 C ATOM 130 CD1 ILE A 9 0.158 6.583 8.087 1.00 0.00 C ATOM 0 H ILE A 9 -0.779 3.374 4.646 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.660 5.305 6.633 1.00 0.00 H new ATOM 0 HB ILE A 9 0.511 4.304 6.618 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.899 6.413 6.834 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.582 7.312 6.108 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.271 4.998 4.988 1.00 0.00 H new ATOM 0 HG22 ILE A 9 0.965 4.057 4.229 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.021 5.824 4.028 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.515 7.494 8.567 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.924 6.636 7.968 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.413 5.723 8.706 1.00 0.00 H new ATOM 142 N GLY A 10 -2.651 7.052 5.268 1.00 0.00 N ATOM 143 CA GLY A 10 -3.254 8.122 4.464 1.00 0.00 C ATOM 144 C GLY A 10 -4.682 7.734 4.096 1.00 0.00 C ATOM 145 O GLY A 10 -5.630 8.132 4.770 1.00 0.00 O ATOM 0 H GLY A 10 -3.095 6.891 6.172 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.252 9.058 5.023 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.666 8.289 3.561 1.00 0.00 H new ATOM 149 N CYS A 11 -4.792 6.895 3.067 1.00 0.00 N ATOM 150 CA CYS A 11 -6.096 6.488 2.507 1.00 0.00 C ATOM 151 C CYS A 11 -7.274 6.366 3.498 1.00 0.00 C ATOM 152 O CYS A 11 -7.066 6.102 4.683 1.00 0.00 O ATOM 153 CB CYS A 11 -5.840 5.127 1.856 1.00 0.00 C ATOM 154 SG CYS A 11 -4.539 5.339 0.627 1.00 0.00 S ATOM 0 H CYS A 11 -3.990 6.476 2.595 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.423 7.276 1.829 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.541 4.395 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.750 4.750 1.388 1.00 0.00 H new ATOM 159 N PRO A 12 -8.524 6.531 3.046 1.00 0.00 N ATOM 160 CA PRO A 12 -9.695 6.558 3.934 1.00 0.00 C ATOM 161 C PRO A 12 -9.747 5.491 5.034 1.00 0.00 C ATOM 162 O PRO A 12 -9.372 4.333 4.846 1.00 0.00 O ATOM 163 CB PRO A 12 -10.835 6.395 2.928 1.00 0.00 C ATOM 164 CG PRO A 12 -10.325 7.098 1.671 1.00 0.00 C ATOM 165 CD PRO A 12 -8.833 6.773 1.634 1.00 0.00 C ATOM 0 HA PRO A 12 -9.714 7.466 4.537 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.051 5.344 2.737 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.757 6.849 3.293 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.833 6.734 0.778 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.497 8.173 1.720 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.624 5.899 1.018 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.248 7.598 1.227 1.00 0.00 H new ATOM 173 N THR A 13 -10.224 5.912 6.200 1.00 0.00 N ATOM 174 CA THR A 13 -10.265 5.018 7.367 1.00 0.00 C ATOM 175 C THR A 13 -11.560 4.189 7.389 1.00 0.00 C ATOM 176 O THR A 13 -12.439 4.336 6.539 1.00 0.00 O ATOM 177 CB THR A 13 -10.098 5.886 8.629 1.00 0.00 C ATOM 178 OG1 THR A 13 -9.980 5.055 9.776 1.00 0.00 O ATOM 179 CG2 THR A 13 -11.268 6.852 8.847 1.00 0.00 C ATOM 0 H THR A 13 -10.584 6.851 6.369 1.00 0.00 H new ATOM 0 HA THR A 13 -9.454 4.291 7.321 1.00 0.00 H new ATOM 0 HB THR A 13 -9.195 6.479 8.480 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.362 4.319 9.585 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.094 7.436 9.751 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.351 7.522 7.992 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.193 6.285 8.954 1.00 0.00 H new ATOM 187 N LEU A 14 -11.681 3.311 8.381 1.00 0.00 N ATOM 188 CA LEU A 14 -12.896 2.490 8.524 1.00 0.00 C ATOM 189 C LEU A 14 -14.185 3.322 8.579 1.00 0.00 C ATOM 190 O LEU A 14 -15.196 2.946 7.983 1.00 0.00 O ATOM 191 CB LEU A 14 -12.739 1.646 9.796 1.00 0.00 C ATOM 192 CG LEU A 14 -13.909 0.689 10.061 1.00 0.00 C ATOM 193 CD1 LEU A 14 -14.051 -0.350 8.948 1.00 0.00 C ATOM 194 CD2 LEU A 14 -13.681 -0.029 11.391 1.00 0.00 C ATOM 0 H LEU A 14 -10.968 3.145 9.092 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.996 1.858 7.641 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -11.819 1.066 9.723 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.629 2.313 10.651 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.826 1.278 10.095 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.890 -1.010 9.171 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -14.229 0.156 7.999 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.135 -0.938 8.880 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -14.510 -0.710 11.584 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.750 -0.594 11.344 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.620 0.705 12.195 1.00 0.00 H new ATOM 206 N TYR A 15 -14.162 4.452 9.279 1.00 0.00 N ATOM 207 CA TYR A 15 -15.335 5.335 9.292 1.00 0.00 C ATOM 208 C TYR A 15 -15.328 6.212 8.035 1.00 0.00 C ATOM 209 O TYR A 15 -14.766 7.307 8.028 1.00 0.00 O ATOM 210 CB TYR A 15 -15.323 6.198 10.563 1.00 0.00 C ATOM 211 CG TYR A 15 -15.463 5.370 11.830 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.684 4.929 12.223 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.368 5.069 12.572 1.00 0.00 C ATOM 214 CE1 TYR A 15 -16.809 4.188 13.351 1.00 0.00 C ATOM 215 CE2 TYR A 15 -14.493 4.329 13.699 1.00 0.00 C ATOM 216 CZ TYR A 15 -15.714 3.888 14.088 1.00 0.00 C ATOM 217 OH TYR A 15 -15.841 3.138 15.228 1.00 0.00 O ATOM 0 H TYR A 15 -13.369 4.777 9.833 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.246 4.737 9.294 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -14.393 6.765 10.604 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.136 6.922 10.514 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.558 5.169 11.636 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.395 5.420 12.263 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -17.782 3.837 13.662 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -13.620 4.090 14.288 1.00 0.00 H new ATOM 0 HH TYR A 15 -14.959 3.013 15.637 1.00 0.00 H new ATOM 227 N SER A 16 -15.808 5.627 6.939 1.00 0.00 N ATOM 228 CA SER A 16 -16.139 6.427 5.748 1.00 0.00 C ATOM 229 C SER A 16 -16.376 5.444 4.595 1.00 0.00 C ATOM 230 O SER A 16 -15.650 4.465 4.420 1.00 0.00 O ATOM 231 CB SER A 16 -15.117 7.496 5.336 1.00 0.00 C ATOM 232 OG SER A 16 -13.817 6.928 5.232 1.00 0.00 O ATOM 0 H SER A 16 -15.976 4.625 6.845 1.00 0.00 H new ATOM 0 HA SER A 16 -17.022 7.013 6.002 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.406 7.935 4.381 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.110 8.303 6.069 1.00 0.00 H new ATOM 0 HG SER A 16 -13.473 6.732 6.128 1.00 0.00 H new ATOM 238 N GLU A 17 -17.396 5.719 3.785 1.00 0.00 N ATOM 239 CA GLU A 17 -17.732 4.822 2.665 1.00 0.00 C ATOM 240 C GLU A 17 -16.643 4.751 1.579 1.00 0.00 C ATOM 241 O GLU A 17 -16.585 3.781 0.822 1.00 0.00 O ATOM 242 CB GLU A 17 -19.069 5.295 2.078 1.00 0.00 C ATOM 243 CG GLU A 17 -19.645 4.306 1.059 1.00 0.00 C ATOM 244 CD GLU A 17 -20.996 4.776 0.541 1.00 0.00 C ATOM 245 OE1 GLU A 17 -22.067 4.459 1.056 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.872 5.585 -0.556 1.00 0.00 O ATOM 0 H GLU A 17 -17.998 6.538 3.874 1.00 0.00 H new ATOM 0 HA GLU A 17 -17.807 3.804 3.048 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -19.786 5.438 2.886 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -18.930 6.265 1.600 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -18.952 4.193 0.225 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -19.751 3.324 1.520 1.00 0.00 H new ATOM 254 N ALA A 18 -15.760 5.743 1.501 1.00 0.00 N ATOM 255 CA ALA A 18 -14.633 5.661 0.559 1.00 0.00 C ATOM 256 C ALA A 18 -13.699 4.472 0.840 1.00 0.00 C ATOM 257 O ALA A 18 -13.157 3.877 -0.091 1.00 0.00 O ATOM 258 CB ALA A 18 -13.860 6.979 0.618 1.00 0.00 C ATOM 0 H ALA A 18 -15.794 6.595 2.061 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.035 5.493 -0.440 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.019 6.939 -0.074 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.520 7.801 0.340 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.489 7.138 1.631 1.00 0.00 H new ATOM 264 N ASN A 19 -13.522 4.096 2.106 1.00 0.00 N ATOM 265 CA ASN A 19 -12.748 2.883 2.410 1.00 0.00 C ATOM 266 C ASN A 19 -13.508 1.609 2.012 1.00 0.00 C ATOM 267 O ASN A 19 -12.918 0.666 1.487 1.00 0.00 O ATOM 268 CB ASN A 19 -12.391 2.849 3.900 1.00 0.00 C ATOM 269 CG ASN A 19 -11.370 1.756 4.219 1.00 0.00 C ATOM 270 OD1 ASN A 19 -10.732 1.181 3.339 1.00 0.00 O ATOM 271 ND2 ASN A 19 -11.196 1.452 5.490 1.00 0.00 N ATOM 0 H ASN A 19 -13.889 4.592 2.918 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.831 2.914 1.821 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.991 3.818 4.199 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -13.295 2.683 4.486 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.525 0.731 5.755 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.733 1.938 6.209 1.00 0.00 H new ATOM 278 N LEU A 20 -14.817 1.573 2.248 1.00 0.00 N ATOM 279 CA LEU A 20 -15.624 0.412 1.838 1.00 0.00 C ATOM 280 C LEU A 20 -15.559 0.154 0.323 1.00 0.00 C ATOM 281 O LEU A 20 -15.552 -0.998 -0.112 1.00 0.00 O ATOM 282 CB LEU A 20 -17.081 0.625 2.277 1.00 0.00 C ATOM 283 CG LEU A 20 -17.345 0.284 3.752 1.00 0.00 C ATOM 284 CD1 LEU A 20 -16.626 1.227 4.719 1.00 0.00 C ATOM 285 CD2 LEU A 20 -18.849 0.353 4.021 1.00 0.00 C ATOM 0 H LEU A 20 -15.340 2.316 2.712 1.00 0.00 H new ATOM 0 HA LEU A 20 -15.209 -0.470 2.326 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.355 1.665 2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.731 0.014 1.651 1.00 0.00 H new ATOM 0 HG LEU A 20 -16.957 -0.720 3.925 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.851 0.936 5.745 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -15.550 1.168 4.552 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -16.964 2.249 4.549 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -19.043 0.112 5.066 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -19.211 1.359 3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -19.366 -0.362 3.382 1.00 0.00 H new ATOM 297 N ALA A 21 -15.495 1.206 -0.488 1.00 0.00 N ATOM 298 CA ALA A 21 -15.370 1.019 -1.940 1.00 0.00 C ATOM 299 C ALA A 21 -14.018 0.412 -2.345 1.00 0.00 C ATOM 300 O ALA A 21 -13.972 -0.548 -3.114 1.00 0.00 O ATOM 301 CB ALA A 21 -15.580 2.373 -2.621 1.00 0.00 C ATOM 0 H ALA A 21 -15.526 2.178 -0.180 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.129 0.307 -2.263 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.491 2.255 -3.701 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.573 2.752 -2.378 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -14.826 3.078 -2.270 1.00 0.00 H new ATOM 307 N VAL A 22 -12.913 0.956 -1.839 1.00 0.00 N ATOM 308 CA VAL A 22 -11.590 0.420 -2.204 1.00 0.00 C ATOM 309 C VAL A 22 -11.317 -0.963 -1.584 1.00 0.00 C ATOM 310 O VAL A 22 -10.705 -1.822 -2.219 1.00 0.00 O ATOM 311 CB VAL A 22 -10.498 1.454 -1.867 1.00 0.00 C ATOM 312 CG1 VAL A 22 -10.319 1.668 -0.361 1.00 0.00 C ATOM 313 CG2 VAL A 22 -9.154 1.049 -2.477 1.00 0.00 C ATOM 0 H VAL A 22 -12.897 1.745 -1.193 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.575 0.251 -3.281 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.837 2.395 -2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -9.536 2.407 -0.189 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -11.255 2.024 0.070 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -10.038 0.726 0.110 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -8.400 1.795 -2.225 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.852 0.080 -2.081 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -9.251 0.984 -3.561 1.00 0.00 H new ATOM 323 N SER A 23 -11.775 -1.197 -0.357 1.00 0.00 N ATOM 324 CA SER A 23 -11.574 -2.511 0.273 1.00 0.00 C ATOM 325 C SER A 23 -12.377 -3.624 -0.414 1.00 0.00 C ATOM 326 O SER A 23 -11.882 -4.739 -0.563 1.00 0.00 O ATOM 327 CB SER A 23 -11.927 -2.430 1.761 1.00 0.00 C ATOM 328 OG SER A 23 -13.308 -2.140 1.935 1.00 0.00 O ATOM 0 H SER A 23 -12.276 -0.517 0.214 1.00 0.00 H new ATOM 0 HA SER A 23 -10.522 -2.772 0.160 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.684 -3.374 2.249 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.325 -1.659 2.241 1.00 0.00 H new ATOM 0 HG SER A 23 -13.483 -1.212 1.672 1.00 0.00 H new ATOM 334 N LYS A 24 -13.600 -3.338 -0.854 1.00 0.00 N ATOM 335 CA LYS A 24 -14.391 -4.353 -1.571 1.00 0.00 C ATOM 336 C LYS A 24 -13.703 -4.847 -2.855 1.00 0.00 C ATOM 337 O LYS A 24 -13.787 -6.027 -3.195 1.00 0.00 O ATOM 338 CB LYS A 24 -15.769 -3.751 -1.874 1.00 0.00 C ATOM 339 CG LYS A 24 -16.748 -4.787 -2.439 1.00 0.00 C ATOM 340 CD LYS A 24 -18.115 -4.175 -2.769 1.00 0.00 C ATOM 341 CE LYS A 24 -18.864 -3.643 -1.543 1.00 0.00 C ATOM 342 NZ LYS A 24 -19.175 -4.729 -0.600 1.00 0.00 N ATOM 0 H LYS A 24 -14.062 -2.437 -0.734 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.491 -5.235 -0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.184 -3.323 -0.962 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -15.657 -2.934 -2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -16.324 -5.231 -3.340 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -16.878 -5.593 -1.717 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -17.976 -3.361 -3.481 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.731 -4.928 -3.262 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -18.259 -2.886 -1.044 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -19.787 -3.157 -1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -19.824 -4.377 0.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -19.624 -5.515 -1.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -18.297 -5.063 -0.153 1.00 0.00 H new ATOM 353 N GLU A 25 -13.006 -3.963 -3.564 1.00 0.00 N ATOM 354 CA GLU A 25 -12.257 -4.385 -4.757 1.00 0.00 C ATOM 355 C GLU A 25 -11.102 -5.340 -4.409 1.00 0.00 C ATOM 356 O GLU A 25 -10.919 -6.366 -5.066 1.00 0.00 O ATOM 357 CB GLU A 25 -11.750 -3.119 -5.460 1.00 0.00 C ATOM 358 CG GLU A 25 -11.082 -3.422 -6.804 1.00 0.00 C ATOM 359 CD GLU A 25 -10.602 -2.140 -7.471 1.00 0.00 C ATOM 360 OE1 GLU A 25 -9.667 -1.465 -7.043 1.00 0.00 O ATOM 361 OE2 GLU A 25 -11.332 -1.836 -8.588 1.00 0.00 O ATOM 0 H GLU A 25 -12.940 -2.969 -3.345 1.00 0.00 H new ATOM 0 HA GLU A 25 -12.913 -4.948 -5.421 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -12.585 -2.436 -5.619 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.039 -2.607 -4.812 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.239 -4.096 -6.652 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -11.787 -3.935 -7.458 1.00 0.00 H new ATOM 369 N CYS A 26 -10.321 -5.021 -3.380 1.00 0.00 N ATOM 370 CA CYS A 26 -9.214 -5.907 -2.985 1.00 0.00 C ATOM 371 C CYS A 26 -9.704 -7.198 -2.305 1.00 0.00 C ATOM 372 O CYS A 26 -9.152 -8.276 -2.532 1.00 0.00 O ATOM 373 CB CYS A 26 -8.277 -5.128 -2.058 1.00 0.00 C ATOM 374 SG CYS A 26 -7.803 -3.564 -2.822 1.00 0.00 S ATOM 0 H CYS A 26 -10.424 -4.179 -2.813 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.685 -6.221 -3.885 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.770 -4.940 -1.104 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.388 -5.721 -1.845 1.00 0.00 H new ATOM 379 N ARG A 27 -10.747 -7.104 -1.483 1.00 0.00 N ATOM 380 CA ARG A 27 -11.328 -8.302 -0.852 1.00 0.00 C ATOM 381 C ARG A 27 -11.980 -9.269 -1.852 1.00 0.00 C ATOM 382 O ARG A 27 -12.068 -10.465 -1.575 1.00 0.00 O ATOM 383 CB ARG A 27 -12.360 -7.891 0.207 1.00 0.00 C ATOM 384 CG ARG A 27 -11.743 -7.190 1.426 1.00 0.00 C ATOM 385 CD ARG A 27 -10.796 -8.087 2.229 1.00 0.00 C ATOM 386 NE ARG A 27 -11.507 -9.247 2.784 1.00 0.00 N ATOM 387 CZ ARG A 27 -10.845 -10.215 3.408 1.00 0.00 C ATOM 388 NH1 ARG A 27 -9.533 -10.173 3.564 1.00 0.00 N ATOM 389 NH2 ARG A 27 -11.515 -11.244 3.885 1.00 0.00 N ATOM 0 H ARG A 27 -11.206 -6.227 -1.237 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.497 -8.836 -0.392 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -13.094 -7.227 -0.251 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.898 -8.778 0.542 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.198 -6.307 1.091 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -12.543 -6.842 2.079 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.983 -8.428 1.588 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.345 -7.512 3.038 1.00 0.00 H new ATOM 0 HE ARG A 27 -12.521 -9.310 2.689 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.001 -9.382 3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.052 -10.932 4.048 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.528 -11.289 3.773 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.021 -11.995 4.367 1.00 0.00 H new ATOM 402 N ASP A 28 -12.456 -8.779 -2.996 1.00 0.00 N ATOM 403 CA ASP A 28 -13.037 -9.671 -4.015 1.00 0.00 C ATOM 404 C ASP A 28 -12.129 -10.863 -4.368 1.00 0.00 C ATOM 405 O ASP A 28 -12.609 -11.984 -4.536 1.00 0.00 O ATOM 406 CB ASP A 28 -13.356 -8.827 -5.256 1.00 0.00 C ATOM 407 CG ASP A 28 -14.146 -9.608 -6.299 1.00 0.00 C ATOM 408 OD1 ASP A 28 -15.359 -9.798 -6.229 1.00 0.00 O ATOM 409 OD2 ASP A 28 -13.347 -10.067 -7.311 1.00 0.00 O ATOM 0 H ASP A 28 -12.455 -7.790 -3.244 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.945 -10.117 -3.609 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -13.924 -7.946 -4.957 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -12.426 -8.471 -5.699 1.00 0.00 H new ATOM 415 N GLN A 29 -10.818 -10.645 -4.447 1.00 0.00 N ATOM 416 CA GLN A 29 -9.889 -11.778 -4.573 1.00 0.00 C ATOM 417 C GLN A 29 -9.813 -12.538 -3.239 1.00 0.00 C ATOM 418 O GLN A 29 -10.112 -13.731 -3.179 1.00 0.00 O ATOM 419 CB GLN A 29 -8.529 -11.239 -5.044 1.00 0.00 C ATOM 420 CG GLN A 29 -7.544 -12.332 -5.480 1.00 0.00 C ATOM 421 CD GLN A 29 -6.943 -13.107 -4.311 1.00 0.00 C ATOM 422 OE1 GLN A 29 -6.297 -12.547 -3.428 1.00 0.00 O ATOM 423 NE2 GLN A 29 -7.140 -14.412 -4.292 1.00 0.00 N ATOM 0 H GLN A 29 -10.379 -9.724 -4.427 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.236 -12.497 -5.315 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.689 -10.555 -5.877 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.080 -10.660 -4.237 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -8.056 -13.029 -6.143 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.739 -11.876 -6.057 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -7.679 -14.857 -5.035 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.753 -14.975 -3.535 1.00 0.00 H new ATOM 432 N GLY A 30 -9.442 -11.852 -2.161 1.00 0.00 N ATOM 433 CA GLY A 30 -9.494 -12.478 -0.834 1.00 0.00 C ATOM 434 C GLY A 30 -8.149 -13.069 -0.426 1.00 0.00 C ATOM 435 O GLY A 30 -7.961 -14.286 -0.433 1.00 0.00 O ATOM 0 H GLY A 30 -9.110 -10.888 -2.172 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.803 -11.738 -0.096 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.250 -13.263 -0.833 1.00 0.00 H new ATOM 439 N LYS A 31 -7.212 -12.205 -0.054 1.00 0.00 N ATOM 440 CA LYS A 31 -5.875 -12.682 0.317 1.00 0.00 C ATOM 441 C LYS A 31 -5.722 -12.683 1.842 1.00 0.00 C ATOM 442 O LYS A 31 -6.285 -11.846 2.548 1.00 0.00 O ATOM 443 CB LYS A 31 -4.846 -11.756 -0.346 1.00 0.00 C ATOM 444 CG LYS A 31 -3.394 -12.213 -0.161 1.00 0.00 C ATOM 445 CD LYS A 31 -3.113 -13.559 -0.834 1.00 0.00 C ATOM 446 CE LYS A 31 -1.643 -13.949 -0.679 1.00 0.00 C ATOM 447 NZ LYS A 31 -1.400 -15.250 -1.321 1.00 0.00 N ATOM 0 H LYS A 31 -7.342 -11.195 0.000 1.00 0.00 H new ATOM 0 HA LYS A 31 -5.719 -13.705 -0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -5.064 -11.690 -1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -4.956 -10.752 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.724 -11.458 -0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -3.173 -12.290 0.904 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.746 -14.329 -0.394 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.369 -13.502 -1.892 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.006 -13.187 -1.129 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.381 -14.000 0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.399 -15.509 -1.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.996 -15.975 -0.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.633 -15.187 -2.333 1.00 0.00 H new ATOM 458 N LEU A 32 -4.936 -13.622 2.356 1.00 0.00 N ATOM 459 CA LEU A 32 -4.636 -13.631 3.795 1.00 0.00 C ATOM 460 C LEU A 32 -3.115 -13.668 3.970 1.00 0.00 C ATOM 461 O LEU A 32 -2.508 -14.731 4.107 1.00 0.00 O ATOM 462 CB LEU A 32 -5.293 -14.848 4.465 1.00 0.00 C ATOM 463 CG LEU A 32 -6.829 -14.814 4.443 1.00 0.00 C ATOM 464 CD1 LEU A 32 -7.375 -16.138 4.977 1.00 0.00 C ATOM 465 CD2 LEU A 32 -7.374 -13.665 5.296 1.00 0.00 C ATOM 0 H LEU A 32 -4.501 -14.372 1.819 1.00 0.00 H new ATOM 0 HA LEU A 32 -5.036 -12.735 4.269 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.952 -15.754 3.965 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.955 -14.908 5.500 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.150 -14.660 3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.465 -16.115 4.962 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.021 -16.957 4.351 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -7.030 -16.288 6.000 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -8.463 -13.669 5.259 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -7.046 -13.790 6.328 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.002 -12.716 4.909 1.00 0.00 H new ATOM 477 N GLY A 33 -2.488 -12.497 3.959 1.00 0.00 N ATOM 478 CA GLY A 33 -1.031 -12.450 4.118 1.00 0.00 C ATOM 479 C GLY A 33 -0.445 -11.159 3.553 1.00 0.00 C ATOM 480 O GLY A 33 -0.187 -10.202 4.282 1.00 0.00 O ATOM 0 H GLY A 33 -2.944 -11.592 3.846 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.777 -12.534 5.175 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.582 -13.305 3.614 1.00 0.00 H new ATOM 484 N ASP A 34 -0.213 -11.143 2.246 1.00 0.00 N ATOM 485 CA ASP A 34 0.387 -9.963 1.610 1.00 0.00 C ATOM 486 C ASP A 34 -0.258 -9.776 0.236 1.00 0.00 C ATOM 487 O ASP A 34 -0.438 -10.732 -0.518 1.00 0.00 O ATOM 488 CB ASP A 34 1.901 -10.172 1.490 1.00 0.00 C ATOM 489 CG ASP A 34 2.615 -8.941 0.943 1.00 0.00 C ATOM 490 OD1 ASP A 34 2.424 -7.801 1.364 1.00 0.00 O ATOM 491 OD2 ASP A 34 3.487 -9.259 -0.064 1.00 0.00 O ATOM 0 H ASP A 34 -0.424 -11.913 1.612 1.00 0.00 H new ATOM 0 HA ASP A 34 0.215 -9.067 2.206 1.00 0.00 H new ATOM 0 HB2 ASP A 34 2.310 -10.421 2.469 1.00 0.00 H new ATOM 0 HB3 ASP A 34 2.097 -11.023 0.837 1.00 0.00 H new ATOM 497 N ASP A 35 -0.707 -8.550 -0.007 1.00 0.00 N ATOM 498 CA ASP A 35 -1.138 -8.148 -1.359 1.00 0.00 C ATOM 499 C ASP A 35 -1.749 -6.753 -1.204 1.00 0.00 C ATOM 500 O ASP A 35 -1.285 -5.798 -1.827 1.00 0.00 O ATOM 501 CB ASP A 35 -2.137 -9.097 -2.044 1.00 0.00 C ATOM 502 CG ASP A 35 -2.525 -8.619 -3.438 1.00 0.00 C ATOM 503 OD1 ASP A 35 -1.778 -8.688 -4.412 1.00 0.00 O ATOM 504 OD2 ASP A 35 -3.796 -8.110 -3.471 1.00 0.00 O ATOM 0 H ASP A 35 -0.785 -7.818 0.699 1.00 0.00 H new ATOM 0 HA ASP A 35 -0.269 -8.173 -2.017 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.700 -10.093 -2.112 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -3.033 -9.183 -1.429 1.00 0.00 H new ATOM 510 N PHE A 36 -2.758 -6.656 -0.336 1.00 0.00 N ATOM 511 CA PHE A 36 -3.529 -5.408 -0.154 1.00 0.00 C ATOM 512 C PHE A 36 -2.735 -4.110 -0.342 1.00 0.00 C ATOM 513 O PHE A 36 -3.145 -3.240 -1.108 1.00 0.00 O ATOM 514 CB PHE A 36 -4.137 -5.428 1.257 1.00 0.00 C ATOM 515 CG PHE A 36 -5.068 -6.614 1.448 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.308 -6.601 0.897 1.00 0.00 C ATOM 517 CD2 PHE A 36 -4.637 -7.715 2.113 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.104 -7.693 0.991 1.00 0.00 C ATOM 519 CE2 PHE A 36 -5.435 -8.804 2.212 1.00 0.00 C ATOM 520 CZ PHE A 36 -6.664 -8.796 1.643 1.00 0.00 C ATOM 0 H PHE A 36 -3.067 -7.426 0.258 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.283 -5.396 -0.941 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.338 -5.469 1.998 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -4.686 -4.502 1.431 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.661 -5.719 0.383 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.656 -7.723 2.564 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.088 -7.684 0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.092 -9.679 2.744 1.00 0.00 H new ATOM 0 HZ PHE A 36 -7.294 -9.670 1.709 1.00 0.00 H new ATOM 530 N HIS A 37 -1.580 -4.021 0.319 1.00 0.00 N ATOM 531 CA HIS A 37 -0.744 -2.806 0.270 1.00 0.00 C ATOM 532 C HIS A 37 -0.769 -2.046 -1.069 1.00 0.00 C ATOM 533 O HIS A 37 -1.135 -0.872 -1.116 1.00 0.00 O ATOM 534 CB HIS A 37 0.686 -3.257 0.607 1.00 0.00 C ATOM 535 CG HIS A 37 1.627 -2.082 0.796 1.00 0.00 C ATOM 536 ND1 HIS A 37 1.589 -1.228 1.890 1.00 0.00 N ATOM 537 CD2 HIS A 37 2.640 -1.713 -0.101 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.619 -0.392 1.534 1.00 0.00 C ATOM 539 NE2 HIS A 37 3.305 -0.598 0.367 1.00 0.00 N ATOM 0 H HIS A 37 -1.197 -4.770 0.895 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.146 -2.086 0.983 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.671 -3.858 1.516 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.061 -3.896 -0.192 1.00 0.00 H new ATOM 0 HD2 HIS A 37 2.867 -2.227 -1.024 1.00 0.00 H new ATOM 0 HE1 HIS A 37 2.889 0.432 2.178 1.00 0.00 H new ATOM 0 HE2 HIS A 37 4.083 -0.078 -0.039 1.00 0.00 H new ATOM 547 N ARG A 38 -0.400 -2.713 -2.161 1.00 0.00 N ATOM 548 CA ARG A 38 -0.458 -2.066 -3.481 1.00 0.00 C ATOM 549 C ARG A 38 -1.913 -1.779 -3.876 1.00 0.00 C ATOM 550 O ARG A 38 -2.292 -0.615 -4.004 1.00 0.00 O ATOM 551 CB ARG A 38 0.269 -2.953 -4.501 1.00 0.00 C ATOM 552 CG ARG A 38 0.340 -2.338 -5.906 1.00 0.00 C ATOM 553 CD ARG A 38 1.096 -1.006 -5.953 1.00 0.00 C ATOM 554 NE ARG A 38 2.493 -1.183 -5.536 1.00 0.00 N ATOM 555 CZ ARG A 38 3.309 -0.140 -5.427 1.00 0.00 C ATOM 556 NH1 ARG A 38 2.903 1.090 -5.689 1.00 0.00 N ATOM 557 NH2 ARG A 38 4.555 -0.338 -5.049 1.00 0.00 N ATOM 0 H ARG A 38 -0.065 -3.676 -2.167 1.00 0.00 H new ATOM 0 HA ARG A 38 0.047 -1.101 -3.452 1.00 0.00 H new ATOM 0 HB2 ARG A 38 1.281 -3.147 -4.146 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.238 -3.916 -4.560 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.824 -3.045 -6.579 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.673 -2.185 -6.279 1.00 0.00 H new ATOM 0 HD2 ARG A 38 1.062 -0.599 -6.964 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.607 -0.282 -5.302 1.00 0.00 H new ATOM 0 HE ARG A 38 2.841 -2.119 -5.327 1.00 0.00 H new ATOM 0 HH11 ARG A 38 1.941 1.258 -5.983 1.00 0.00 H new ATOM 0 HH12 ARG A 38 3.552 1.872 -5.597 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.882 -1.282 -4.844 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.193 0.453 -4.961 1.00 0.00 H new ATOM 570 N CYS A 39 -2.736 -2.826 -3.975 1.00 0.00 N ATOM 571 CA CYS A 39 -4.157 -2.667 -4.342 1.00 0.00 C ATOM 572 C CYS A 39 -4.859 -1.416 -3.783 1.00 0.00 C ATOM 573 O CYS A 39 -5.571 -0.715 -4.503 1.00 0.00 O ATOM 574 CB CYS A 39 -4.885 -3.911 -3.821 1.00 0.00 C ATOM 575 SG CYS A 39 -6.598 -3.907 -4.380 1.00 0.00 S ATOM 0 H CYS A 39 -2.451 -3.791 -3.808 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.193 -2.545 -5.425 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -4.381 -4.811 -4.174 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -4.850 -3.933 -2.732 1.00 0.00 H new ATOM 580 N CYS A 40 -4.670 -1.140 -2.494 1.00 0.00 N ATOM 581 CA CYS A 40 -5.335 0.012 -1.871 1.00 0.00 C ATOM 582 C CYS A 40 -4.719 1.353 -2.293 1.00 0.00 C ATOM 583 O CYS A 40 -5.434 2.306 -2.598 1.00 0.00 O ATOM 584 CB CYS A 40 -5.245 -0.126 -0.350 1.00 0.00 C ATOM 585 SG CYS A 40 -5.574 -1.822 0.153 1.00 0.00 S ATOM 0 H CYS A 40 -4.075 -1.683 -1.868 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.372 0.013 -2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -4.254 0.174 -0.010 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -5.961 0.545 0.124 1.00 0.00 H new ATOM 590 N GLU A 41 -3.391 1.439 -2.282 1.00 0.00 N ATOM 591 CA GLU A 41 -2.714 2.718 -2.556 1.00 0.00 C ATOM 592 C GLU A 41 -2.883 3.211 -4.001 1.00 0.00 C ATOM 593 O GLU A 41 -2.889 4.419 -4.243 1.00 0.00 O ATOM 594 CB GLU A 41 -1.223 2.573 -2.225 1.00 0.00 C ATOM 595 CG GLU A 41 -0.991 2.295 -0.735 1.00 0.00 C ATOM 596 CD GLU A 41 0.487 2.129 -0.411 1.00 0.00 C ATOM 597 OE1 GLU A 41 1.090 2.848 0.385 1.00 0.00 O ATOM 598 OE2 GLU A 41 1.052 1.088 -1.097 1.00 0.00 O ATOM 0 H GLU A 41 -2.765 0.657 -2.091 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.186 3.471 -1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.797 1.762 -2.816 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.698 3.485 -2.510 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -1.402 3.114 -0.145 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -1.529 1.392 -0.446 1.00 0.00 H new ATOM 606 N GLU A 42 -3.029 2.309 -4.968 1.00 0.00 N ATOM 607 CA GLU A 42 -3.282 2.748 -6.350 1.00 0.00 C ATOM 608 C GLU A 42 -4.661 3.415 -6.490 1.00 0.00 C ATOM 609 O GLU A 42 -4.755 4.533 -6.996 1.00 0.00 O ATOM 610 CB GLU A 42 -3.057 1.590 -7.337 1.00 0.00 C ATOM 611 CG GLU A 42 -3.873 0.329 -7.032 1.00 0.00 C ATOM 612 CD GLU A 42 -3.567 -0.782 -8.026 1.00 0.00 C ATOM 613 OE1 GLU A 42 -2.722 -1.653 -7.831 1.00 0.00 O ATOM 614 OE2 GLU A 42 -4.344 -0.693 -9.150 1.00 0.00 O ATOM 0 H GLU A 42 -2.980 1.299 -4.835 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.558 3.521 -6.608 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.303 1.933 -8.342 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -1.998 1.331 -7.339 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.652 -0.014 -6.021 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.937 0.565 -7.063 1.00 0.00 H new ATOM 622 N GLN A 43 -5.727 2.781 -6.006 1.00 0.00 N ATOM 623 CA GLN A 43 -7.037 3.453 -5.982 1.00 0.00 C ATOM 624 C GLN A 43 -7.165 4.254 -4.678 1.00 0.00 C ATOM 625 O GLN A 43 -7.894 3.887 -3.755 1.00 0.00 O ATOM 626 CB GLN A 43 -8.165 2.415 -6.109 1.00 0.00 C ATOM 627 CG GLN A 43 -8.461 2.001 -7.558 1.00 0.00 C ATOM 628 CD GLN A 43 -7.326 1.237 -8.230 1.00 0.00 C ATOM 629 OE1 GLN A 43 -6.448 1.813 -8.870 1.00 0.00 O ATOM 630 NE2 GLN A 43 -7.335 -0.077 -8.107 1.00 0.00 N ATOM 0 H GLN A 43 -5.720 1.831 -5.634 1.00 0.00 H new ATOM 0 HA GLN A 43 -7.119 4.138 -6.826 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.897 1.528 -5.534 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.073 2.822 -5.664 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.359 1.383 -7.572 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.680 2.895 -8.143 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.073 -0.534 -7.571 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -6.604 -0.635 -8.547 1.00 0.00 H new ATOM 639 N CYS A 44 -6.431 5.358 -4.601 1.00 0.00 N ATOM 640 CA CYS A 44 -6.390 6.154 -3.367 1.00 0.00 C ATOM 641 C CYS A 44 -5.752 7.514 -3.667 1.00 0.00 C ATOM 642 O CYS A 44 -6.418 8.547 -3.596 1.00 0.00 O ATOM 643 CB CYS A 44 -5.633 5.386 -2.276 1.00 0.00 C ATOM 644 SG CYS A 44 -5.224 6.455 -0.888 1.00 0.00 S ATOM 0 H CYS A 44 -5.861 5.724 -5.364 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.399 6.331 -2.996 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.241 4.551 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -4.719 4.963 -2.693 1.00 0.00 H new ATOM 649 N GLY A 45 -4.469 7.531 -4.012 1.00 0.00 N ATOM 650 CA GLY A 45 -3.822 8.802 -4.351 1.00 0.00 C ATOM 651 C GLY A 45 -2.307 8.683 -4.238 1.00 0.00 C ATOM 652 O GLY A 45 -1.654 8.038 -5.059 1.00 0.00 O ATOM 0 H GLY A 45 -3.868 6.709 -4.065 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.094 9.095 -5.365 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.181 9.587 -3.685 1.00 0.00 H new ATOM 656 N SER A 46 -1.745 9.316 -3.216 1.00 0.00 N ATOM 657 CA SER A 46 -0.293 9.245 -3.009 1.00 0.00 C ATOM 658 C SER A 46 -0.017 9.161 -1.508 1.00 0.00 C ATOM 659 O SER A 46 -0.171 10.134 -0.769 1.00 0.00 O ATOM 660 CB SER A 46 0.386 10.481 -3.610 1.00 0.00 C ATOM 661 OG SER A 46 0.199 10.510 -5.019 1.00 0.00 O ATOM 0 H SER A 46 -2.253 9.873 -2.529 1.00 0.00 H new ATOM 0 HA SER A 46 0.110 8.362 -3.505 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.027 11.385 -3.163 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.451 10.469 -3.378 1.00 0.00 H new ATOM 0 HG SER A 46 0.636 11.305 -5.391 1.00 0.00 H new ATOM 667 N THR A 47 0.389 7.982 -1.052 1.00 0.00 N ATOM 668 CA THR A 47 0.651 7.795 0.382 1.00 0.00 C ATOM 669 C THR A 47 2.092 8.196 0.708 1.00 0.00 C ATOM 670 O THR A 47 3.033 7.751 0.050 1.00 0.00 O ATOM 671 CB THR A 47 0.399 6.334 0.782 1.00 0.00 C ATOM 672 OG1 THR A 47 1.178 5.465 -0.029 1.00 0.00 O ATOM 673 CG2 THR A 47 -1.077 5.959 0.641 1.00 0.00 C ATOM 0 H THR A 47 0.543 7.157 -1.631 1.00 0.00 H new ATOM 0 HA THR A 47 -0.027 8.431 0.951 1.00 0.00 H new ATOM 0 HB THR A 47 0.685 6.227 1.828 1.00 0.00 H new ATOM 0 HG1 THR A 47 1.096 4.547 0.303 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.217 4.918 0.933 1.00 0.00 H new ATOM 0 HG22 THR A 47 -1.679 6.601 1.285 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.388 6.091 -0.395 1.00 0.00 H new ATOM 681 N THR A 48 2.233 8.993 1.768 1.00 0.00 N ATOM 682 CA THR A 48 3.509 9.664 2.101 1.00 0.00 C ATOM 683 C THR A 48 4.783 9.149 1.393 1.00 0.00 C ATOM 684 O THR A 48 5.330 8.109 1.759 1.00 0.00 O ATOM 685 CB THR A 48 3.672 9.598 3.633 1.00 0.00 C ATOM 686 OG1 THR A 48 4.860 10.281 4.014 1.00 0.00 O ATOM 687 CG2 THR A 48 3.719 8.179 4.211 1.00 0.00 C ATOM 0 H THR A 48 1.477 9.196 2.422 1.00 0.00 H new ATOM 0 HA THR A 48 3.426 10.682 1.720 1.00 0.00 H new ATOM 0 HB THR A 48 2.779 10.071 4.042 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.963 10.240 4.988 1.00 0.00 H new ATOM 0 HG21 THR A 48 3.835 8.231 5.294 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.793 7.657 3.970 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.562 7.639 3.781 1.00 0.00 H new ATOM 695 N PRO A 49 5.284 9.848 0.369 1.00 0.00 N ATOM 696 CA PRO A 49 6.417 9.347 -0.417 1.00 0.00 C ATOM 697 C PRO A 49 7.746 9.708 0.255 1.00 0.00 C ATOM 698 O PRO A 49 8.266 10.810 0.081 1.00 0.00 O ATOM 699 CB PRO A 49 6.210 10.076 -1.748 1.00 0.00 C ATOM 700 CG PRO A 49 5.517 11.386 -1.372 1.00 0.00 C ATOM 701 CD PRO A 49 4.603 11.009 -0.208 1.00 0.00 C ATOM 0 HA PRO A 49 6.458 8.263 -0.525 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.160 10.261 -2.250 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.598 9.487 -2.431 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.239 12.148 -1.080 1.00 0.00 H new ATOM 0 HG3 PRO A 49 4.948 11.790 -2.210 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.507 11.822 0.512 1.00 0.00 H new ATOM 0 HD3 PRO A 49 3.597 10.762 -0.546 1.00 0.00 H new ATOM 709 N ALA A 50 8.281 8.746 1.007 1.00 0.00 N ATOM 710 CA ALA A 50 9.467 8.968 1.860 1.00 0.00 C ATOM 711 C ALA A 50 10.411 10.117 1.467 1.00 0.00 C ATOM 712 O ALA A 50 10.491 11.111 2.187 1.00 0.00 O ATOM 713 CB ALA A 50 10.237 7.645 1.908 1.00 0.00 C ATOM 0 H ALA A 50 7.914 7.795 1.048 1.00 0.00 H new ATOM 0 HA ALA A 50 9.087 9.291 2.829 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.125 7.763 2.530 1.00 0.00 H new ATOM 0 HB2 ALA A 50 9.599 6.868 2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 50 10.536 7.361 0.899 1.00 0.00 H new ATOM 719 N SER A 51 11.075 9.977 0.317 1.00 0.00 N ATOM 720 CA SER A 51 12.176 10.879 -0.088 1.00 0.00 C ATOM 721 C SER A 51 12.311 12.224 0.648 1.00 0.00 C ATOM 722 O SER A 51 13.230 12.407 1.447 1.00 0.00 O ATOM 723 CB SER A 51 12.002 11.114 -1.595 1.00 0.00 C ATOM 724 OG SER A 51 13.106 11.851 -2.106 1.00 0.00 O ATOM 0 H SER A 51 10.873 9.243 -0.361 1.00 0.00 H new ATOM 0 HA SER A 51 13.103 10.376 0.189 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.922 10.158 -2.113 1.00 0.00 H new ATOM 0 HB3 SER A 51 11.075 11.656 -1.782 1.00 0.00 H new ATOM 0 HG SER A 51 12.987 11.994 -3.068 1.00 0.00 H new ATOM 730 N ALA A 52 11.416 13.172 0.377 1.00 0.00 N ATOM 731 CA ALA A 52 11.521 14.493 1.007 1.00 0.00 C ATOM 732 C ALA A 52 10.654 14.556 2.263 1.00 0.00 C ATOM 733 O ALA A 52 9.413 14.443 2.155 1.00 0.00 O ATOM 734 CB ALA A 52 11.078 15.552 -0.003 1.00 0.00 C ATOM 735 OXT ALA A 52 11.214 14.727 3.369 1.00 0.00 O ATOM 0 H ALA A 52 10.626 13.059 -0.259 1.00 0.00 H new ATOM 0 HA ALA A 52 12.553 14.678 1.304 1.00 0.00 H new ATOM 0 HB1 ALA A 52 11.150 16.540 0.451 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.721 15.508 -0.882 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.046 15.363 -0.299 1.00 0.00 H new TER 741 ALA A 52