USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 495 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 149:sc= -0.367 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.11 F(o=-1.1,f=-0.11) USER MOD Single : A 22 THR OG1 : rot 180:sc=-0.00797 USER MOD Single : A 27 GLN : amide:sc= -0.0734 X(o=-0.073,f=-0.43) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.0643 X(o=-0.064,f=-0.0089) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 37:sc= 0.543 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N PHE A 2 8.920 6.868 -5.430 1.00 0.00 N ATOM 23 CA PHE A 2 8.309 5.715 -4.772 1.00 0.00 C ATOM 24 C PHE A 2 8.390 5.842 -3.253 1.00 0.00 C ATOM 25 O PHE A 2 9.382 5.450 -2.637 1.00 0.00 O ATOM 26 CB PHE A 2 8.985 4.419 -5.227 1.00 0.00 C ATOM 27 CG PHE A 2 8.867 4.164 -6.704 1.00 0.00 C ATOM 28 CD1 PHE A 2 7.787 3.463 -7.216 1.00 0.00 C ATOM 29 CD2 PHE A 2 9.837 4.627 -7.578 1.00 0.00 C ATOM 30 CE1 PHE A 2 7.678 3.228 -8.573 1.00 0.00 C ATOM 31 CE2 PHE A 2 9.733 4.395 -8.936 1.00 0.00 C ATOM 32 CZ PHE A 2 8.651 3.694 -9.435 1.00 0.00 C ATOM 0 HA PHE A 2 7.257 5.686 -5.057 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.040 4.455 -4.956 1.00 0.00 H new ATOM 0 HB3 PHE A 2 8.546 3.581 -4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 2 7.022 3.096 -6.547 1.00 0.00 H new ATOM 0 HD2 PHE A 2 10.684 5.176 -7.193 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.832 2.680 -8.960 1.00 0.00 H new ATOM 0 HE2 PHE A 2 10.496 4.761 -9.607 1.00 0.00 H new ATOM 0 HZ PHE A 2 8.567 3.511 -10.496 1.00 0.00 H new ATOM 42 N ASP A 3 7.339 6.394 -2.654 1.00 0.00 N ATOM 43 CA ASP A 3 7.288 6.576 -1.207 1.00 0.00 C ATOM 44 C ASP A 3 6.639 5.374 -0.527 1.00 0.00 C ATOM 45 O ASP A 3 5.440 5.143 -0.669 1.00 0.00 O ATOM 46 CB ASP A 3 6.512 7.848 -0.860 1.00 0.00 C ATOM 47 CG ASP A 3 7.171 9.097 -1.415 1.00 0.00 C ATOM 48 OD1 ASP A 3 6.848 9.480 -2.559 1.00 0.00 O ATOM 49 OD2 ASP A 3 8.011 9.689 -0.705 1.00 0.00 O ATOM 0 H ASP A 3 6.510 6.723 -3.149 1.00 0.00 H new ATOM 0 HA ASP A 3 8.311 6.668 -0.843 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.498 7.770 -1.253 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.428 7.935 0.223 1.00 0.00 H new ATOM 54 N ILE A 4 7.439 4.622 0.222 1.00 0.00 N ATOM 55 CA ILE A 4 6.950 3.443 0.923 1.00 0.00 C ATOM 56 C ILE A 4 6.326 3.814 2.264 1.00 0.00 C ATOM 57 O ILE A 4 7.003 4.321 3.159 1.00 0.00 O ATOM 58 CB ILE A 4 8.086 2.431 1.171 1.00 0.00 C ATOM 59 CG1 ILE A 4 8.850 2.151 -0.127 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.527 1.141 1.751 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.081 1.291 0.067 1.00 0.00 C ATOM 0 H ILE A 4 8.432 4.810 0.359 1.00 0.00 H new ATOM 0 HA ILE A 4 6.192 2.990 0.284 1.00 0.00 H new ATOM 0 HB ILE A 4 8.782 2.861 1.891 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.181 1.659 -0.833 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.146 3.099 -0.576 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.341 0.436 1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.028 1.353 2.696 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.811 0.708 1.052 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.571 1.135 -0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.770 1.790 0.748 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.790 0.328 0.487 1.00 0.00 H new ATOM 73 N TYR A 5 5.028 3.552 2.393 1.00 0.00 N ATOM 74 CA TYR A 5 4.300 3.847 3.621 1.00 0.00 C ATOM 75 C TYR A 5 4.250 2.617 4.521 1.00 0.00 C ATOM 76 O TYR A 5 4.146 1.489 4.039 1.00 0.00 O ATOM 77 CB TYR A 5 2.875 4.306 3.299 1.00 0.00 C ATOM 78 CG TYR A 5 2.808 5.583 2.491 1.00 0.00 C ATOM 79 CD1 TYR A 5 2.986 5.568 1.113 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.561 6.803 3.107 1.00 0.00 C ATOM 81 CE1 TYR A 5 2.921 6.733 0.373 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.494 7.972 2.374 1.00 0.00 C ATOM 83 CZ TYR A 5 2.674 7.932 1.007 1.00 0.00 C ATOM 84 OH TYR A 5 2.608 9.094 0.273 1.00 0.00 O ATOM 0 H TYR A 5 4.458 3.134 1.658 1.00 0.00 H new ATOM 0 HA TYR A 5 4.824 4.648 4.143 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.364 3.514 2.751 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.331 4.450 4.232 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.178 4.631 0.612 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.419 6.838 4.177 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.063 6.704 -0.697 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.302 8.913 2.869 1.00 0.00 H new ATOM 0 HH TYR A 5 2.426 9.849 0.871 1.00 0.00 H new ATOM 94 N VAL A 6 4.324 2.839 5.829 1.00 0.00 N ATOM 95 CA VAL A 6 4.284 1.747 6.791 1.00 0.00 C ATOM 96 C VAL A 6 2.928 1.680 7.487 1.00 0.00 C ATOM 97 O VAL A 6 2.455 2.667 8.049 1.00 0.00 O ATOM 98 CB VAL A 6 5.401 1.881 7.848 1.00 0.00 C ATOM 99 CG1 VAL A 6 5.308 3.217 8.571 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.344 0.726 8.837 1.00 0.00 C ATOM 0 H VAL A 6 4.412 3.766 6.246 1.00 0.00 H new ATOM 0 HA VAL A 6 4.444 0.825 6.233 1.00 0.00 H new ATOM 0 HB VAL A 6 6.361 1.844 7.334 1.00 0.00 H new ATOM 0 HG11 VAL A 6 6.106 3.287 9.310 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.409 4.029 7.850 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.342 3.294 9.071 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.139 0.838 9.574 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.378 0.727 9.342 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.474 -0.216 8.304 1.00 0.00 H new ATOM 110 N VAL A 7 2.305 0.507 7.436 1.00 0.00 N ATOM 111 CA VAL A 7 1.005 0.304 8.060 1.00 0.00 C ATOM 112 C VAL A 7 1.154 0.125 9.568 1.00 0.00 C ATOM 113 O VAL A 7 1.895 -0.743 10.028 1.00 0.00 O ATOM 114 CB VAL A 7 0.284 -0.922 7.464 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.087 -1.105 8.097 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.167 -0.786 5.954 1.00 0.00 C ATOM 0 H VAL A 7 2.681 -0.318 6.968 1.00 0.00 H new ATOM 0 HA VAL A 7 0.405 1.192 7.861 1.00 0.00 H new ATOM 0 HB VAL A 7 0.877 -1.809 7.685 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.576 -1.976 7.660 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.975 -1.252 9.171 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.694 -0.218 7.914 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.344 -1.659 5.549 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.402 0.112 5.713 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.163 -0.713 5.517 1.00 0.00 H new ATOM 126 N THR A 8 0.449 0.952 10.332 1.00 0.00 N ATOM 127 CA THR A 8 0.513 0.888 11.788 1.00 0.00 C ATOM 128 C THR A 8 -0.848 0.551 12.388 1.00 0.00 C ATOM 129 O THR A 8 -1.100 0.816 13.564 1.00 0.00 O ATOM 130 CB THR A 8 1.007 2.217 12.387 1.00 0.00 C ATOM 131 OG1 THR A 8 0.084 3.268 12.077 1.00 0.00 O ATOM 132 CG2 THR A 8 2.385 2.574 11.849 1.00 0.00 C ATOM 0 H THR A 8 -0.173 1.674 9.968 1.00 0.00 H new ATOM 0 HA THR A 8 1.222 0.098 12.036 1.00 0.00 H new ATOM 0 HB THR A 8 1.074 2.099 13.468 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.405 4.110 12.463 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.713 3.517 12.286 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.093 1.787 12.110 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.338 2.674 10.765 1.00 0.00 H new ATOM 140 N ALA A 9 -1.717 -0.040 11.577 1.00 0.00 N ATOM 141 CA ALA A 9 -3.049 -0.410 12.032 1.00 0.00 C ATOM 142 C ALA A 9 -3.352 -1.874 11.730 1.00 0.00 C ATOM 143 O ALA A 9 -3.376 -2.706 12.636 1.00 0.00 O ATOM 144 CB ALA A 9 -4.094 0.491 11.389 1.00 0.00 C ATOM 0 H ALA A 9 -1.523 -0.272 10.603 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.084 -0.278 13.113 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.086 0.204 11.738 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.899 1.528 11.663 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.046 0.387 10.305 1.00 0.00 H new ATOM 150 N ASP A 10 -3.558 -2.172 10.444 1.00 0.00 N ATOM 151 CA ASP A 10 -3.875 -3.527 9.984 1.00 0.00 C ATOM 152 C ASP A 10 -4.394 -3.489 8.550 1.00 0.00 C ATOM 153 O ASP A 10 -3.770 -4.026 7.635 1.00 0.00 O ATOM 154 CB ASP A 10 -4.928 -4.183 10.884 1.00 0.00 C ATOM 155 CG ASP A 10 -5.359 -5.542 10.371 1.00 0.00 C ATOM 156 OD1 ASP A 10 -4.665 -6.537 10.670 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.391 -5.611 9.674 1.00 0.00 O ATOM 0 H ASP A 10 -3.510 -1.482 9.694 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.959 -4.116 10.028 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -4.526 -4.289 11.892 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.799 -3.531 10.955 1.00 0.00 H new ATOM 162 N TYR A 11 -5.549 -2.849 8.370 1.00 0.00 N ATOM 163 CA TYR A 11 -6.176 -2.723 7.057 1.00 0.00 C ATOM 164 C TYR A 11 -6.489 -4.093 6.457 1.00 0.00 C ATOM 165 O TYR A 11 -5.749 -4.597 5.613 1.00 0.00 O ATOM 166 CB TYR A 11 -5.276 -1.926 6.108 1.00 0.00 C ATOM 167 CG TYR A 11 -5.977 -1.467 4.848 1.00 0.00 C ATOM 168 CD1 TYR A 11 -6.685 -0.273 4.821 1.00 0.00 C ATOM 169 CD2 TYR A 11 -5.926 -2.225 3.684 1.00 0.00 C ATOM 170 CE1 TYR A 11 -7.325 0.152 3.672 1.00 0.00 C ATOM 171 CE2 TYR A 11 -6.562 -1.806 2.531 1.00 0.00 C ATOM 172 CZ TYR A 11 -7.260 -0.617 2.531 1.00 0.00 C ATOM 173 OH TYR A 11 -7.893 -0.196 1.384 1.00 0.00 O ATOM 0 H TYR A 11 -6.073 -2.406 9.125 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.116 -2.188 7.188 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.888 -1.055 6.635 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.418 -2.540 5.833 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.737 0.334 5.713 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.380 -3.157 3.681 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.873 1.082 3.669 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.513 -2.407 1.635 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.396 -0.513 0.601 1.00 0.00 H new ATOM 183 N LEU A 12 -7.582 -4.697 6.916 1.00 0.00 N ATOM 184 CA LEU A 12 -8.004 -6.005 6.420 1.00 0.00 C ATOM 185 C LEU A 12 -9.378 -5.910 5.753 1.00 0.00 C ATOM 186 O LEU A 12 -10.338 -5.459 6.376 1.00 0.00 O ATOM 187 CB LEU A 12 -8.053 -7.016 7.567 1.00 0.00 C ATOM 188 CG LEU A 12 -8.407 -8.449 7.157 1.00 0.00 C ATOM 189 CD1 LEU A 12 -7.296 -9.055 6.314 1.00 0.00 C ATOM 190 CD2 LEU A 12 -8.672 -9.303 8.388 1.00 0.00 C ATOM 0 H LEU A 12 -8.192 -4.302 7.631 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.278 -6.341 5.680 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.083 -7.026 8.063 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.783 -6.674 8.301 1.00 0.00 H new ATOM 0 HG LEU A 12 -9.315 -8.421 6.555 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -7.566 -10.073 6.033 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.154 -8.456 5.415 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.370 -9.071 6.889 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.922 -10.318 8.080 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.781 -9.324 9.015 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.503 -8.880 8.952 1.00 0.00 H new ATOM 202 N PRO A 13 -9.497 -6.330 4.476 1.00 0.00 N ATOM 203 CA PRO A 13 -10.775 -6.282 3.753 1.00 0.00 C ATOM 204 C PRO A 13 -11.858 -7.102 4.442 1.00 0.00 C ATOM 205 O PRO A 13 -11.663 -8.281 4.738 1.00 0.00 O ATOM 206 CB PRO A 13 -10.446 -6.888 2.385 1.00 0.00 C ATOM 207 CG PRO A 13 -8.969 -6.751 2.246 1.00 0.00 C ATOM 208 CD PRO A 13 -8.415 -6.875 3.637 1.00 0.00 C ATOM 0 HA PRO A 13 -11.168 -5.267 3.699 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.752 -7.933 2.333 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.968 -6.363 1.585 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.564 -7.524 1.593 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.705 -5.790 1.804 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.191 -7.911 3.891 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.490 -6.310 3.755 1.00 0.00 H new ATOM 216 N LEU A 14 -13.001 -6.473 4.695 1.00 0.00 N ATOM 217 CA LEU A 14 -14.116 -7.153 5.343 1.00 0.00 C ATOM 218 C LEU A 14 -15.114 -7.655 4.306 1.00 0.00 C ATOM 219 O LEU A 14 -15.974 -6.905 3.842 1.00 0.00 O ATOM 220 CB LEU A 14 -14.812 -6.215 6.334 1.00 0.00 C ATOM 221 CG LEU A 14 -13.938 -5.724 7.490 1.00 0.00 C ATOM 222 CD1 LEU A 14 -14.698 -4.722 8.344 1.00 0.00 C ATOM 223 CD2 LEU A 14 -13.466 -6.896 8.339 1.00 0.00 C ATOM 0 H LEU A 14 -13.179 -5.496 4.462 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.722 -8.010 5.889 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.185 -5.348 5.788 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.679 -6.729 6.748 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.063 -5.227 7.071 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.061 -4.384 9.161 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -14.987 -3.868 7.732 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -15.591 -5.195 8.752 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -12.846 -6.527 9.156 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.330 -7.421 8.747 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.884 -7.581 7.722 1.00 0.00 H new ATOM 235 N GLY A 15 -14.986 -8.927 3.942 1.00 0.00 N ATOM 236 CA GLY A 15 -15.878 -9.514 2.960 1.00 0.00 C ATOM 237 C GLY A 15 -15.193 -9.745 1.628 1.00 0.00 C ATOM 238 O GLY A 15 -13.974 -9.905 1.571 1.00 0.00 O ATOM 0 H GLY A 15 -14.279 -9.563 4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -16.259 -10.462 3.339 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.738 -8.859 2.816 1.00 0.00 H new ATOM 242 N ALA A 16 -15.977 -9.762 0.554 1.00 0.00 N ATOM 243 CA ALA A 16 -15.436 -9.975 -0.782 1.00 0.00 C ATOM 244 C ALA A 16 -15.356 -8.662 -1.553 1.00 0.00 C ATOM 245 O ALA A 16 -16.347 -8.203 -2.120 1.00 0.00 O ATOM 246 CB ALA A 16 -16.286 -10.982 -1.542 1.00 0.00 C ATOM 0 H ALA A 16 -16.988 -9.631 0.584 1.00 0.00 H new ATOM 0 HA ALA A 16 -14.426 -10.372 -0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.870 -11.131 -2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.292 -11.931 -1.006 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.306 -10.607 -1.627 1.00 0.00 H new ATOM 252 N GLU A 17 -14.170 -8.058 -1.566 1.00 0.00 N ATOM 253 CA GLU A 17 -13.964 -6.796 -2.269 1.00 0.00 C ATOM 254 C GLU A 17 -12.812 -6.908 -3.261 1.00 0.00 C ATOM 255 O GLU A 17 -11.648 -6.978 -2.866 1.00 0.00 O ATOM 256 CB GLU A 17 -13.685 -5.672 -1.269 1.00 0.00 C ATOM 257 CG GLU A 17 -14.789 -5.484 -0.243 1.00 0.00 C ATOM 258 CD GLU A 17 -14.460 -4.413 0.778 1.00 0.00 C ATOM 259 OE1 GLU A 17 -14.800 -3.235 0.535 1.00 0.00 O ATOM 260 OE2 GLU A 17 -13.863 -4.752 1.822 1.00 0.00 O ATOM 0 H GLU A 17 -13.339 -8.422 -1.099 1.00 0.00 H new ATOM 0 HA GLU A 17 -14.874 -6.563 -2.822 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.750 -5.882 -0.750 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.544 -4.739 -1.814 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -15.715 -5.221 -0.755 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.967 -6.429 0.271 1.00 0.00 H new ATOM 267 N GLN A 18 -13.141 -6.927 -4.549 1.00 0.00 N ATOM 268 CA GLN A 18 -12.125 -7.025 -5.589 1.00 0.00 C ATOM 269 C GLN A 18 -11.747 -5.640 -6.104 1.00 0.00 C ATOM 270 O GLN A 18 -12.423 -5.085 -6.971 1.00 0.00 O ATOM 271 CB GLN A 18 -12.628 -7.893 -6.744 1.00 0.00 C ATOM 272 CG GLN A 18 -12.973 -9.316 -6.333 1.00 0.00 C ATOM 273 CD GLN A 18 -11.788 -10.065 -5.754 1.00 0.00 C ATOM 274 OE1 GLN A 18 -10.588 -9.732 -6.219 1.00 0.00 O flip ATOM 275 NE2 GLN A 18 -11.949 -10.934 -4.897 1.00 0.00 N flip ATOM 0 H GLN A 18 -14.099 -6.876 -4.896 1.00 0.00 H new ATOM 0 HA GLN A 18 -11.239 -7.490 -5.157 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -13.511 -7.426 -7.180 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.866 -7.924 -7.523 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -13.776 -9.292 -5.597 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -13.351 -9.858 -7.200 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.888 -11.158 -4.568 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -11.143 -11.430 -4.516 1.00 0.00 H new ATOM 284 N ASP A 19 -10.652 -5.104 -5.565 1.00 0.00 N ATOM 285 CA ASP A 19 -10.149 -3.784 -5.943 1.00 0.00 C ATOM 286 C ASP A 19 -9.041 -3.356 -4.991 1.00 0.00 C ATOM 287 O ASP A 19 -8.080 -2.697 -5.390 1.00 0.00 O ATOM 288 CB ASP A 19 -11.270 -2.738 -5.920 1.00 0.00 C ATOM 289 CG ASP A 19 -11.921 -2.617 -4.556 1.00 0.00 C ATOM 290 OD1 ASP A 19 -12.879 -3.371 -4.287 1.00 0.00 O ATOM 291 OD2 ASP A 19 -11.470 -1.770 -3.756 1.00 0.00 O ATOM 0 H ASP A 19 -10.089 -5.572 -4.855 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.757 -3.852 -6.958 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -10.865 -1.769 -6.213 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -12.027 -3.004 -6.658 1.00 0.00 H new ATOM 296 N ALA A 20 -9.190 -3.738 -3.727 1.00 0.00 N ATOM 297 CA ALA A 20 -8.213 -3.402 -2.700 1.00 0.00 C ATOM 298 C ALA A 20 -7.236 -4.549 -2.480 1.00 0.00 C ATOM 299 O ALA A 20 -7.501 -5.687 -2.868 1.00 0.00 O ATOM 300 CB ALA A 20 -8.922 -3.055 -1.399 1.00 0.00 C ATOM 0 H ALA A 20 -9.983 -4.283 -3.389 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.645 -2.535 -3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.183 -2.805 -0.637 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.580 -2.201 -1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -9.511 -3.910 -1.067 1.00 0.00 H new ATOM 306 N ILE A 21 -6.105 -4.242 -1.857 1.00 0.00 N ATOM 307 CA ILE A 21 -5.086 -5.247 -1.582 1.00 0.00 C ATOM 308 C ILE A 21 -4.993 -5.530 -0.086 1.00 0.00 C ATOM 309 O ILE A 21 -4.808 -4.618 0.721 1.00 0.00 O ATOM 310 CB ILE A 21 -3.707 -4.804 -2.115 1.00 0.00 C ATOM 311 CG1 ILE A 21 -2.621 -5.801 -1.699 1.00 0.00 C ATOM 312 CG2 ILE A 21 -3.374 -3.403 -1.621 1.00 0.00 C ATOM 313 CD1 ILE A 21 -1.278 -5.541 -2.346 1.00 0.00 C ATOM 0 H ILE A 21 -5.870 -3.304 -1.532 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.381 -6.161 -2.098 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.747 -4.784 -3.204 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -2.505 -5.768 -0.616 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -2.948 -6.809 -1.954 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.399 -3.104 -2.005 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.132 -2.703 -1.973 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.352 -3.397 -0.531 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.559 -6.286 -2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.378 -5.603 -3.430 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.928 -4.546 -2.071 1.00 0.00 H new ATOM 325 N THR A 22 -5.130 -6.802 0.279 1.00 0.00 N ATOM 326 CA THR A 22 -5.067 -7.208 1.678 1.00 0.00 C ATOM 327 C THR A 22 -3.709 -6.877 2.287 1.00 0.00 C ATOM 328 O THR A 22 -2.692 -7.467 1.920 1.00 0.00 O ATOM 329 CB THR A 22 -5.336 -8.717 1.838 1.00 0.00 C ATOM 330 OG1 THR A 22 -6.577 -9.063 1.212 1.00 0.00 O ATOM 331 CG2 THR A 22 -5.382 -9.107 3.309 1.00 0.00 C ATOM 0 H THR A 22 -5.285 -7.569 -0.376 1.00 0.00 H new ATOM 0 HA THR A 22 -5.842 -6.651 2.204 1.00 0.00 H new ATOM 0 HB THR A 22 -4.522 -9.260 1.358 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.740 -10.024 1.317 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.573 -10.177 3.396 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.427 -8.870 3.778 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.179 -8.554 3.807 1.00 0.00 H new ATOM 339 N LEU A 23 -3.701 -5.931 3.221 1.00 0.00 N ATOM 340 CA LEU A 23 -2.470 -5.521 3.888 1.00 0.00 C ATOM 341 C LEU A 23 -2.462 -5.973 5.344 1.00 0.00 C ATOM 342 O LEU A 23 -3.493 -6.367 5.889 1.00 0.00 O ATOM 343 CB LEU A 23 -2.306 -4.001 3.820 1.00 0.00 C ATOM 344 CG LEU A 23 -1.995 -3.435 2.432 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.921 -1.917 2.486 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.693 -4.013 1.898 1.00 0.00 C ATOM 0 H LEU A 23 -4.535 -5.433 3.533 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.636 -5.995 3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.222 -3.537 4.186 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.507 -3.708 4.501 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.799 -3.720 1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.699 -1.528 1.492 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.876 -1.518 2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.134 -1.615 3.178 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.489 -3.599 0.911 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.123 -3.758 2.574 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.779 -5.097 1.826 1.00 0.00 H new ATOM 358 N ARG A 24 -1.290 -5.911 5.966 1.00 0.00 N ATOM 359 CA ARG A 24 -1.140 -6.306 7.361 1.00 0.00 C ATOM 360 C ARG A 24 -0.455 -5.203 8.160 1.00 0.00 C ATOM 361 O ARG A 24 0.379 -4.468 7.630 1.00 0.00 O ATOM 362 CB ARG A 24 -0.334 -7.601 7.464 1.00 0.00 C ATOM 363 CG ARG A 24 -1.010 -8.796 6.811 1.00 0.00 C ATOM 364 CD ARG A 24 -0.127 -10.032 6.864 1.00 0.00 C ATOM 365 NE ARG A 24 -0.797 -11.211 6.323 1.00 0.00 N ATOM 366 CZ ARG A 24 -0.255 -12.425 6.303 1.00 0.00 C ATOM 367 NH1 ARG A 24 0.963 -12.617 6.791 1.00 0.00 N ATOM 368 NH2 ARG A 24 -0.929 -13.446 5.793 1.00 0.00 N ATOM 0 H ARG A 24 -0.428 -5.590 5.525 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.134 -6.474 7.777 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.641 -7.449 7.002 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.157 -7.825 8.516 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.955 -9.001 7.314 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.246 -8.560 5.773 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.789 -9.847 6.303 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.165 -10.224 7.896 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.735 -11.097 5.938 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.485 -11.833 7.182 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.378 -13.549 6.775 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.865 -13.301 5.415 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.511 -14.377 5.779 1.00 0.00 H new ATOM 382 N GLU A 25 -0.815 -5.091 9.436 1.00 0.00 N ATOM 383 CA GLU A 25 -0.234 -4.078 10.311 1.00 0.00 C ATOM 384 C GLU A 25 1.290 -4.182 10.328 1.00 0.00 C ATOM 385 O GLU A 25 1.855 -4.998 11.058 1.00 0.00 O ATOM 386 CB GLU A 25 -0.781 -4.232 11.732 1.00 0.00 C ATOM 387 CG GLU A 25 -0.201 -3.231 12.719 1.00 0.00 C ATOM 388 CD GLU A 25 -0.725 -3.430 14.128 1.00 0.00 C ATOM 389 OE1 GLU A 25 -0.362 -4.443 14.761 1.00 0.00 O ATOM 390 OE2 GLU A 25 -1.498 -2.570 14.600 1.00 0.00 O ATOM 0 H GLU A 25 -1.507 -5.690 9.887 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.509 -3.097 9.924 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.865 -4.121 11.709 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.572 -5.242 12.086 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.885 -3.319 12.724 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.438 -2.220 12.387 1.00 0.00 H new ATOM 397 N GLY A 26 1.950 -3.360 9.516 1.00 0.00 N ATOM 398 CA GLY A 26 3.402 -3.376 9.460 1.00 0.00 C ATOM 399 C GLY A 26 3.935 -3.800 8.105 1.00 0.00 C ATOM 400 O GLY A 26 5.001 -4.409 8.014 1.00 0.00 O ATOM 0 H GLY A 26 1.505 -2.683 8.896 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.781 -2.382 9.699 1.00 0.00 H new ATOM 0 HA3 GLY A 26 3.783 -4.055 10.223 1.00 0.00 H new ATOM 404 N GLN A 27 3.193 -3.478 7.049 1.00 0.00 N ATOM 405 CA GLN A 27 3.593 -3.822 5.697 1.00 0.00 C ATOM 406 C GLN A 27 4.185 -2.615 4.973 1.00 0.00 C ATOM 407 O GLN A 27 3.744 -1.484 5.172 1.00 0.00 O ATOM 408 CB GLN A 27 2.382 -4.343 4.933 1.00 0.00 C ATOM 409 CG GLN A 27 2.467 -5.820 4.598 1.00 0.00 C ATOM 410 CD GLN A 27 3.588 -6.134 3.626 1.00 0.00 C ATOM 411 OE1 GLN A 27 4.717 -6.410 4.031 1.00 0.00 O ATOM 412 NE2 GLN A 27 3.282 -6.093 2.335 1.00 0.00 N ATOM 0 H GLN A 27 2.307 -2.976 7.110 1.00 0.00 H new ATOM 0 HA GLN A 27 4.361 -4.594 5.746 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.484 -4.164 5.525 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.273 -3.775 4.009 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.617 -6.389 5.516 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.519 -6.147 4.171 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.333 -5.860 2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 27 3.996 -6.295 1.635 1.00 0.00 H new ATOM 421 N TYR A 28 5.187 -2.866 4.134 1.00 0.00 N ATOM 422 CA TYR A 28 5.835 -1.800 3.378 1.00 0.00 C ATOM 423 C TYR A 28 5.368 -1.811 1.926 1.00 0.00 C ATOM 424 O TYR A 28 5.363 -2.856 1.274 1.00 0.00 O ATOM 425 CB TYR A 28 7.355 -1.950 3.432 1.00 0.00 C ATOM 426 CG TYR A 28 7.887 -2.300 4.803 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.888 -1.363 5.829 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.389 -3.567 5.072 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.376 -1.678 7.083 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.877 -3.890 6.324 1.00 0.00 C ATOM 431 CZ TYR A 28 8.868 -2.943 7.325 1.00 0.00 C ATOM 432 OH TYR A 28 9.354 -3.261 8.573 1.00 0.00 O ATOM 0 H TYR A 28 5.567 -3.797 3.961 1.00 0.00 H new ATOM 0 HA TYR A 28 5.557 -0.848 3.831 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.659 -2.723 2.727 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.814 -1.018 3.102 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.501 -0.372 5.643 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.398 -4.312 4.290 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.372 -0.937 7.869 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.264 -4.880 6.517 1.00 0.00 H new ATOM 0 HH TYR A 28 9.662 -4.191 8.577 1.00 0.00 H new ATOM 442 N VAL A 29 4.979 -0.646 1.427 1.00 0.00 N ATOM 443 CA VAL A 29 4.506 -0.526 0.054 1.00 0.00 C ATOM 444 C VAL A 29 4.596 0.919 -0.447 1.00 0.00 C ATOM 445 O VAL A 29 4.038 1.832 0.160 1.00 0.00 O ATOM 446 CB VAL A 29 3.051 -1.019 -0.073 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.174 -0.389 0.998 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.502 -0.725 -1.458 1.00 0.00 C ATOM 0 H VAL A 29 4.981 0.229 1.951 1.00 0.00 H new ATOM 0 HA VAL A 29 5.153 -1.151 -0.561 1.00 0.00 H new ATOM 0 HB VAL A 29 3.044 -2.099 0.073 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.151 -0.751 0.890 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.552 -0.660 1.984 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.189 0.695 0.889 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.474 -1.081 -1.525 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.526 0.350 -1.638 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.111 -1.232 -2.206 1.00 0.00 H new ATOM 458 N GLU A 30 5.298 1.111 -1.562 1.00 0.00 N ATOM 459 CA GLU A 30 5.455 2.434 -2.156 1.00 0.00 C ATOM 460 C GLU A 30 4.221 2.829 -2.963 1.00 0.00 C ATOM 461 O GLU A 30 3.495 1.972 -3.468 1.00 0.00 O ATOM 462 CB GLU A 30 6.699 2.478 -3.050 1.00 0.00 C ATOM 463 CG GLU A 30 6.749 1.372 -4.093 1.00 0.00 C ATOM 464 CD GLU A 30 7.282 0.065 -3.537 1.00 0.00 C ATOM 465 OE1 GLU A 30 8.505 -0.024 -3.298 1.00 0.00 O ATOM 466 OE2 GLU A 30 6.478 -0.869 -3.339 1.00 0.00 O ATOM 0 H GLU A 30 5.768 0.363 -2.073 1.00 0.00 H new ATOM 0 HA GLU A 30 5.575 3.149 -1.342 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.737 3.443 -3.556 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.588 2.412 -2.422 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.748 1.210 -4.493 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.377 1.691 -4.925 1.00 0.00 H new ATOM 473 N VAL A 31 3.992 4.136 -3.080 1.00 0.00 N ATOM 474 CA VAL A 31 2.848 4.652 -3.822 1.00 0.00 C ATOM 475 C VAL A 31 3.173 4.803 -5.305 1.00 0.00 C ATOM 476 O VAL A 31 4.297 5.144 -5.674 1.00 0.00 O ATOM 477 CB VAL A 31 2.383 6.013 -3.262 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.467 7.067 -3.431 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.090 6.455 -3.932 1.00 0.00 C ATOM 0 H VAL A 31 4.586 4.856 -2.669 1.00 0.00 H new ATOM 0 HA VAL A 31 2.042 3.927 -3.706 1.00 0.00 H new ATOM 0 HB VAL A 31 2.191 5.895 -2.196 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.116 8.017 -3.029 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.364 6.756 -2.896 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.699 7.184 -4.490 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.779 7.416 -3.524 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.251 6.552 -5.006 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.313 5.714 -3.747 1.00 0.00 H new ATOM 489 N LEU A 32 2.180 4.542 -6.150 1.00 0.00 N ATOM 490 CA LEU A 32 2.355 4.642 -7.596 1.00 0.00 C ATOM 491 C LEU A 32 1.689 5.899 -8.146 1.00 0.00 C ATOM 492 O LEU A 32 2.364 6.822 -8.604 1.00 0.00 O ATOM 493 CB LEU A 32 1.769 3.408 -8.286 1.00 0.00 C ATOM 494 CG LEU A 32 2.341 2.067 -7.825 1.00 0.00 C ATOM 495 CD1 LEU A 32 1.652 0.923 -8.550 1.00 0.00 C ATOM 496 CD2 LEU A 32 3.845 2.016 -8.052 1.00 0.00 C ATOM 0 H LEU A 32 1.244 4.259 -5.858 1.00 0.00 H new ATOM 0 HA LEU A 32 3.424 4.700 -7.800 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.691 3.399 -8.124 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.929 3.502 -9.360 1.00 0.00 H new ATOM 0 HG LEU A 32 2.156 1.963 -6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.069 -0.026 -8.212 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.584 0.947 -8.335 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.808 1.026 -9.624 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.231 1.053 -7.717 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.057 2.143 -9.114 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.325 2.816 -7.488 1.00 0.00 H new ATOM 508 N ASP A 33 0.361 5.923 -8.101 1.00 0.00 N ATOM 509 CA ASP A 33 -0.407 7.057 -8.603 1.00 0.00 C ATOM 510 C ASP A 33 -0.013 8.352 -7.899 1.00 0.00 C ATOM 511 O ASP A 33 0.670 9.199 -8.475 1.00 0.00 O ATOM 512 CB ASP A 33 -1.904 6.801 -8.422 1.00 0.00 C ATOM 513 CG ASP A 33 -2.755 7.907 -9.013 1.00 0.00 C ATOM 514 OD1 ASP A 33 -3.013 8.902 -8.304 1.00 0.00 O ATOM 515 OD2 ASP A 33 -3.164 7.779 -10.187 1.00 0.00 O ATOM 0 H ASP A 33 -0.208 5.167 -7.720 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.184 7.167 -9.664 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.167 5.853 -8.892 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -2.127 6.703 -7.360 1.00 0.00 H new ATOM 520 N ALA A 34 -0.452 8.499 -6.650 1.00 0.00 N ATOM 521 CA ALA A 34 -0.152 9.693 -5.863 1.00 0.00 C ATOM 522 C ALA A 34 -0.671 10.953 -6.553 1.00 0.00 C ATOM 523 O ALA A 34 0.090 11.683 -7.188 1.00 0.00 O ATOM 524 CB ALA A 34 1.346 9.802 -5.611 1.00 0.00 C ATOM 0 H ALA A 34 -1.017 7.805 -6.161 1.00 0.00 H new ATOM 0 HA ALA A 34 -0.662 9.601 -4.904 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.552 10.697 -5.024 1.00 0.00 H new ATOM 0 HB2 ALA A 34 1.688 8.923 -5.065 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.872 9.865 -6.564 1.00 0.00 H new ATOM 530 N ALA A 35 -1.975 11.195 -6.428 1.00 0.00 N ATOM 531 CA ALA A 35 -2.603 12.363 -7.035 1.00 0.00 C ATOM 532 C ALA A 35 -4.034 12.541 -6.536 1.00 0.00 C ATOM 533 O ALA A 35 -4.496 13.665 -6.337 1.00 0.00 O ATOM 534 CB ALA A 35 -2.584 12.246 -8.553 1.00 0.00 C ATOM 0 H ALA A 35 -2.617 10.595 -5.910 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.031 13.243 -6.742 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.056 13.125 -8.992 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.553 12.177 -8.900 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.129 11.352 -8.856 1.00 0.00 H new ATOM 540 N HIS A 36 -4.730 11.426 -6.332 1.00 0.00 N ATOM 541 CA HIS A 36 -6.110 11.457 -5.857 1.00 0.00 C ATOM 542 C HIS A 36 -6.161 11.516 -4.328 1.00 0.00 C ATOM 543 O HIS A 36 -5.793 10.552 -3.657 1.00 0.00 O ATOM 544 CB HIS A 36 -6.866 10.222 -6.351 1.00 0.00 C ATOM 545 CG HIS A 36 -7.056 10.189 -7.835 1.00 0.00 C ATOM 546 ND1 HIS A 36 -8.280 10.378 -8.442 1.00 0.00 N ATOM 547 CD2 HIS A 36 -6.169 9.980 -8.837 1.00 0.00 C ATOM 548 CE1 HIS A 36 -8.138 10.288 -9.752 1.00 0.00 C ATOM 549 NE2 HIS A 36 -6.867 10.047 -10.018 1.00 0.00 N ATOM 0 H HIS A 36 -4.360 10.488 -6.489 1.00 0.00 H new ATOM 0 HA HIS A 36 -6.585 12.354 -6.255 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -6.325 9.328 -6.043 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -7.842 10.186 -5.867 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -5.111 9.795 -8.728 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.927 10.394 -10.482 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -6.468 9.930 -10.950 1.00 0.00 H new ATOM 558 N PRO A 37 -6.621 12.645 -3.754 1.00 0.00 N ATOM 559 CA PRO A 37 -6.709 12.810 -2.295 1.00 0.00 C ATOM 560 C PRO A 37 -7.527 11.707 -1.629 1.00 0.00 C ATOM 561 O PRO A 37 -7.340 11.411 -0.449 1.00 0.00 O ATOM 562 CB PRO A 37 -7.411 14.162 -2.141 1.00 0.00 C ATOM 563 CG PRO A 37 -7.079 14.888 -3.379 1.00 0.00 C ATOM 564 CD PRO A 37 -7.095 13.851 -4.463 1.00 0.00 C ATOM 0 HA PRO A 37 -5.730 12.760 -1.818 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -8.488 14.040 -2.028 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.056 14.696 -1.259 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.804 15.677 -3.579 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.102 15.365 -3.305 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -8.093 13.712 -4.878 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.440 14.119 -5.292 1.00 0.00 H new ATOM 572 N LEU A 38 -8.431 11.104 -2.394 1.00 0.00 N ATOM 573 CA LEU A 38 -9.280 10.034 -1.879 1.00 0.00 C ATOM 574 C LEU A 38 -8.457 8.786 -1.568 1.00 0.00 C ATOM 575 O LEU A 38 -8.236 8.452 -0.404 1.00 0.00 O ATOM 576 CB LEU A 38 -10.380 9.698 -2.889 1.00 0.00 C ATOM 577 CG LEU A 38 -11.237 10.884 -3.338 1.00 0.00 C ATOM 578 CD1 LEU A 38 -12.234 10.449 -4.401 1.00 0.00 C ATOM 579 CD2 LEU A 38 -11.962 11.503 -2.151 1.00 0.00 C ATOM 0 H LEU A 38 -8.595 11.338 -3.373 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.740 10.381 -0.954 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.918 9.250 -3.769 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -11.034 8.943 -2.452 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.578 11.638 -3.769 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.835 11.305 -4.708 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.697 10.054 -5.263 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.886 9.676 -3.994 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.566 12.344 -2.492 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -12.608 10.756 -1.690 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -11.232 11.852 -1.421 1.00 0.00 H new ATOM 591 N ARG A 39 -8.006 8.102 -2.616 1.00 0.00 N ATOM 592 CA ARG A 39 -7.206 6.892 -2.455 1.00 0.00 C ATOM 593 C ARG A 39 -6.105 6.825 -3.511 1.00 0.00 C ATOM 594 O ARG A 39 -6.272 7.320 -4.625 1.00 0.00 O ATOM 595 CB ARG A 39 -8.095 5.650 -2.545 1.00 0.00 C ATOM 596 CG ARG A 39 -8.897 5.568 -3.833 1.00 0.00 C ATOM 597 CD ARG A 39 -9.825 4.364 -3.834 1.00 0.00 C ATOM 598 NE ARG A 39 -10.813 4.435 -2.760 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.675 3.460 -2.485 1.00 0.00 C ATOM 600 NH1 ARG A 39 -11.662 2.338 -3.192 1.00 0.00 N ATOM 601 NH2 ARG A 39 -12.549 3.607 -1.499 1.00 0.00 N ATOM 0 H ARG A 39 -8.181 8.365 -3.586 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.739 6.922 -1.471 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.472 4.760 -2.458 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.781 5.643 -1.698 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.481 6.480 -3.958 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.217 5.506 -4.683 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.337 4.301 -4.794 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.237 3.453 -3.726 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.843 5.280 -2.189 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -10.989 2.220 -3.950 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.325 1.593 -2.978 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -12.560 4.468 -0.952 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.210 2.860 -1.288 1.00 0.00 H new ATOM 615 N TRP A 40 -4.981 6.211 -3.151 1.00 0.00 N ATOM 616 CA TRP A 40 -3.852 6.082 -4.068 1.00 0.00 C ATOM 617 C TRP A 40 -3.575 4.620 -4.409 1.00 0.00 C ATOM 618 O TRP A 40 -3.762 3.731 -3.578 1.00 0.00 O ATOM 619 CB TRP A 40 -2.596 6.714 -3.460 1.00 0.00 C ATOM 620 CG TRP A 40 -2.667 8.207 -3.344 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.238 9.074 -4.229 1.00 0.00 C ATOM 622 CD2 TRP A 40 -2.134 9.010 -2.283 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.099 10.366 -3.783 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.425 10.353 -2.590 1.00 0.00 C ATOM 625 CE3 TRP A 40 -1.443 8.723 -1.102 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -2.046 11.405 -1.761 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -1.069 9.769 -0.280 1.00 0.00 C ATOM 628 CH2 TRP A 40 -1.370 11.096 -0.612 1.00 0.00 C ATOM 0 H TRP A 40 -4.828 5.795 -2.232 1.00 0.00 H new ATOM 0 HA TRP A 40 -4.114 6.606 -4.987 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.429 6.289 -2.470 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.734 6.447 -4.071 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.728 8.786 -5.147 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.442 11.199 -4.262 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.206 7.703 -0.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.277 12.429 -2.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.535 9.559 0.635 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -1.063 11.891 0.052 1.00 0.00 H new ATOM 639 N LEU A 41 -3.125 4.383 -5.638 1.00 0.00 N ATOM 640 CA LEU A 41 -2.807 3.033 -6.093 1.00 0.00 C ATOM 641 C LEU A 41 -1.391 2.654 -5.671 1.00 0.00 C ATOM 642 O LEU A 41 -0.420 3.279 -6.094 1.00 0.00 O ATOM 643 CB LEU A 41 -2.947 2.935 -7.617 1.00 0.00 C ATOM 644 CG LEU A 41 -2.362 1.668 -8.251 1.00 0.00 C ATOM 645 CD1 LEU A 41 -3.001 0.421 -7.657 1.00 0.00 C ATOM 646 CD2 LEU A 41 -2.552 1.695 -9.761 1.00 0.00 C ATOM 0 H LEU A 41 -2.972 5.109 -6.338 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.510 2.338 -5.633 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.005 2.993 -7.872 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.463 3.802 -8.066 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.294 1.639 -8.034 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.570 -0.466 -8.122 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.816 0.394 -6.583 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.075 0.441 -7.839 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.131 0.789 -10.197 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.616 1.749 -9.993 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.045 2.566 -10.176 1.00 0.00 H new ATOM 658 N VAL A 42 -1.281 1.626 -4.837 1.00 0.00 N ATOM 659 CA VAL A 42 0.017 1.176 -4.350 1.00 0.00 C ATOM 660 C VAL A 42 0.245 -0.304 -4.645 1.00 0.00 C ATOM 661 O VAL A 42 -0.704 -1.082 -4.737 1.00 0.00 O ATOM 662 CB VAL A 42 0.150 1.410 -2.833 1.00 0.00 C ATOM 663 CG1 VAL A 42 -0.127 2.865 -2.486 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.787 0.488 -2.064 1.00 0.00 C ATOM 0 H VAL A 42 -2.074 1.090 -4.485 1.00 0.00 H new ATOM 0 HA VAL A 42 0.771 1.762 -4.876 1.00 0.00 H new ATOM 0 HB VAL A 42 1.175 1.179 -2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.028 3.008 -1.410 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.587 3.505 -3.004 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.139 3.126 -2.795 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.678 0.668 -0.995 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.817 0.685 -2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.538 -0.550 -2.284 1.00 0.00 H new ATOM 674 N ARG A 43 1.512 -0.684 -4.793 1.00 0.00 N ATOM 675 CA ARG A 43 1.870 -2.072 -5.064 1.00 0.00 C ATOM 676 C ARG A 43 3.005 -2.519 -4.147 1.00 0.00 C ATOM 677 O ARG A 43 4.039 -1.857 -4.055 1.00 0.00 O ATOM 678 CB ARG A 43 2.269 -2.256 -6.533 1.00 0.00 C ATOM 679 CG ARG A 43 3.587 -1.595 -6.906 1.00 0.00 C ATOM 680 CD ARG A 43 4.001 -1.945 -8.326 1.00 0.00 C ATOM 681 NE ARG A 43 5.331 -1.436 -8.650 1.00 0.00 N ATOM 682 CZ ARG A 43 6.154 -2.019 -9.518 1.00 0.00 C ATOM 683 NH1 ARG A 43 5.783 -3.126 -10.148 1.00 0.00 N ATOM 684 NH2 ARG A 43 7.348 -1.496 -9.756 1.00 0.00 N ATOM 0 H ARG A 43 2.308 -0.049 -4.730 1.00 0.00 H new ATOM 0 HA ARG A 43 0.996 -2.693 -4.866 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.336 -3.322 -6.749 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.480 -1.851 -7.166 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.494 -0.513 -6.809 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.364 -1.912 -6.210 1.00 0.00 H new ATOM 0 HD2 ARG A 43 3.987 -3.028 -8.451 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.275 -1.534 -9.027 1.00 0.00 H new ATOM 0 HE ARG A 43 5.647 -0.585 -8.184 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.865 -3.532 -9.968 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.416 -3.571 -10.813 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.637 -0.645 -9.274 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.978 -1.944 -10.422 1.00 0.00 H new ATOM 698 N THR A 44 2.806 -3.640 -3.462 1.00 0.00 N ATOM 699 CA THR A 44 3.816 -4.160 -2.550 1.00 0.00 C ATOM 700 C THR A 44 4.996 -4.750 -3.313 1.00 0.00 C ATOM 701 O THR A 44 4.856 -5.180 -4.458 1.00 0.00 O ATOM 702 CB THR A 44 3.235 -5.233 -1.612 1.00 0.00 C ATOM 703 OG1 THR A 44 2.862 -6.394 -2.364 1.00 0.00 O ATOM 704 CG2 THR A 44 2.022 -4.697 -0.865 1.00 0.00 C ATOM 0 H THR A 44 1.958 -4.203 -3.521 1.00 0.00 H new ATOM 0 HA THR A 44 4.160 -3.317 -1.951 1.00 0.00 H new ATOM 0 HB THR A 44 4.002 -5.503 -0.886 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.495 -7.072 -1.759 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.628 -5.472 -0.208 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.314 -3.831 -0.271 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.254 -4.403 -1.581 1.00 0.00 H new ATOM 712 N LYS A 45 6.160 -4.767 -2.669 1.00 0.00 N ATOM 713 CA LYS A 45 7.369 -5.300 -3.286 1.00 0.00 C ATOM 714 C LYS A 45 7.302 -6.824 -3.394 1.00 0.00 C ATOM 715 O LYS A 45 6.828 -7.495 -2.477 1.00 0.00 O ATOM 716 CB LYS A 45 8.599 -4.890 -2.476 1.00 0.00 C ATOM 717 CG LYS A 45 8.742 -3.385 -2.308 1.00 0.00 C ATOM 718 CD LYS A 45 9.953 -3.027 -1.457 1.00 0.00 C ATOM 719 CE LYS A 45 9.801 -3.523 -0.027 1.00 0.00 C ATOM 720 NZ LYS A 45 10.959 -3.135 0.824 1.00 0.00 N ATOM 0 H LYS A 45 6.291 -4.417 -1.720 1.00 0.00 H new ATOM 0 HA LYS A 45 7.447 -4.887 -4.292 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.547 -5.354 -1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.492 -5.279 -2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.834 -2.916 -3.288 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.840 -2.983 -1.846 1.00 0.00 H new ATOM 0 HD2 LYS A 45 10.850 -3.461 -1.899 1.00 0.00 H new ATOM 0 HD3 LYS A 45 10.090 -1.946 -1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.884 -3.118 0.402 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.700 -4.608 -0.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 10.815 -3.493 1.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.831 -3.542 0.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.041 -2.098 0.847 1.00 0.00 H new ATOM 734 N PRO A 46 7.778 -7.393 -4.521 1.00 0.00 N ATOM 735 CA PRO A 46 7.770 -8.839 -4.733 1.00 0.00 C ATOM 736 C PRO A 46 8.954 -9.530 -4.067 1.00 0.00 C ATOM 737 O PRO A 46 10.107 -9.163 -4.292 1.00 0.00 O ATOM 738 CB PRO A 46 7.864 -8.962 -6.251 1.00 0.00 C ATOM 739 CG PRO A 46 8.637 -7.762 -6.683 1.00 0.00 C ATOM 740 CD PRO A 46 8.354 -6.674 -5.674 1.00 0.00 C ATOM 0 HA PRO A 46 6.889 -9.314 -4.302 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.368 -9.883 -6.543 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.875 -8.981 -6.708 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.704 -7.983 -6.724 1.00 0.00 H new ATOM 0 HG3 PRO A 46 8.338 -7.449 -7.683 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.263 -6.141 -5.397 1.00 0.00 H new ATOM 0 HD3 PRO A 46 7.659 -5.934 -6.070 1.00 0.00 H new ATOM 806 N PRO A 51 4.468 -12.840 -7.200 1.00 0.00 N ATOM 807 CA PRO A 51 3.830 -11.858 -8.083 1.00 0.00 C ATOM 808 C PRO A 51 3.495 -10.562 -7.353 1.00 0.00 C ATOM 809 O PRO A 51 2.817 -10.575 -6.325 1.00 0.00 O ATOM 810 CB PRO A 51 2.547 -12.566 -8.541 1.00 0.00 C ATOM 811 CG PRO A 51 2.345 -13.670 -7.560 1.00 0.00 C ATOM 812 CD PRO A 51 3.719 -14.107 -7.173 1.00 0.00 C ATOM 0 HA PRO A 51 4.482 -11.563 -8.905 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.699 -11.882 -8.545 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.650 -12.953 -9.555 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.782 -13.327 -6.692 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.781 -14.491 -8.002 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.736 -14.569 -6.186 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.127 -14.836 -7.873 1.00 0.00 H new ATOM 820 N SER A 52 3.976 -9.445 -7.890 1.00 0.00 N ATOM 821 CA SER A 52 3.729 -8.138 -7.291 1.00 0.00 C ATOM 822 C SER A 52 2.262 -7.744 -7.414 1.00 0.00 C ATOM 823 O SER A 52 1.758 -7.524 -8.516 1.00 0.00 O ATOM 824 CB SER A 52 4.609 -7.075 -7.952 1.00 0.00 C ATOM 825 OG SER A 52 4.345 -6.985 -9.341 1.00 0.00 O ATOM 0 H SER A 52 4.540 -9.419 -8.740 1.00 0.00 H new ATOM 0 HA SER A 52 3.979 -8.204 -6.232 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.431 -6.108 -7.482 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.660 -7.318 -7.794 1.00 0.00 H new ATOM 0 HG SER A 52 3.386 -7.108 -9.500 1.00 0.00 H new ATOM 831 N ARG A 53 1.581 -7.658 -6.276 1.00 0.00 N ATOM 832 CA ARG A 53 0.170 -7.286 -6.253 1.00 0.00 C ATOM 833 C ARG A 53 0.013 -5.778 -6.084 1.00 0.00 C ATOM 834 O ARG A 53 0.937 -5.095 -5.644 1.00 0.00 O ATOM 835 CB ARG A 53 -0.557 -8.019 -5.127 1.00 0.00 C ATOM 836 CG ARG A 53 -0.612 -9.523 -5.322 1.00 0.00 C ATOM 837 CD ARG A 53 -1.697 -10.153 -4.466 1.00 0.00 C ATOM 838 NE ARG A 53 -1.485 -9.908 -3.041 1.00 0.00 N ATOM 839 CZ ARG A 53 -2.274 -10.387 -2.085 1.00 0.00 C ATOM 840 NH1 ARG A 53 -3.319 -11.142 -2.398 1.00 0.00 N ATOM 841 NH2 ARG A 53 -2.019 -10.111 -0.812 1.00 0.00 N ATOM 0 H ARG A 53 1.983 -7.841 -5.357 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.274 -7.576 -7.205 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.060 -7.801 -4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.573 -7.633 -5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -0.798 -9.749 -6.372 1.00 0.00 H new ATOM 0 HG3 ARG A 53 0.354 -9.960 -5.068 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.668 -9.755 -4.761 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -1.724 -11.227 -4.649 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.686 -9.337 -2.765 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.519 -11.356 -3.375 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.923 -11.508 -1.662 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.217 -9.531 -0.567 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.625 -10.479 -0.079 1.00 0.00 H new ATOM 855 N GLN A 54 -1.161 -5.264 -6.438 1.00 0.00 N ATOM 856 CA GLN A 54 -1.429 -3.834 -6.327 1.00 0.00 C ATOM 857 C GLN A 54 -2.908 -3.571 -6.056 1.00 0.00 C ATOM 858 O GLN A 54 -3.782 -4.118 -6.728 1.00 0.00 O ATOM 859 CB GLN A 54 -0.994 -3.118 -7.607 1.00 0.00 C ATOM 860 CG GLN A 54 -1.596 -3.710 -8.871 1.00 0.00 C ATOM 861 CD GLN A 54 -1.062 -3.060 -10.133 1.00 0.00 C ATOM 862 OE1 GLN A 54 -0.060 -3.502 -10.695 1.00 0.00 O ATOM 863 NE2 GLN A 54 -1.730 -2.005 -10.583 1.00 0.00 N ATOM 0 H GLN A 54 -1.939 -5.814 -6.803 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.856 -3.445 -5.485 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -1.275 -2.067 -7.539 1.00 0.00 H new ATOM 0 HB3 GLN A 54 0.093 -3.153 -7.681 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.387 -4.779 -8.902 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -2.680 -3.597 -8.840 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.556 -1.674 -10.084 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -1.418 -1.526 -11.427 1.00 0.00 H new ATOM 872 N GLY A 55 -3.179 -2.729 -5.062 1.00 0.00 N ATOM 873 CA GLY A 55 -4.550 -2.402 -4.714 1.00 0.00 C ATOM 874 C GLY A 55 -4.684 -1.009 -4.129 1.00 0.00 C ATOM 875 O GLY A 55 -3.701 -0.425 -3.669 1.00 0.00 O ATOM 0 H GLY A 55 -2.472 -2.267 -4.491 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.176 -2.481 -5.603 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.923 -3.132 -3.995 1.00 0.00 H new ATOM 879 N TRP A 56 -5.901 -0.477 -4.145 1.00 0.00 N ATOM 880 CA TRP A 56 -6.163 0.855 -3.612 1.00 0.00 C ATOM 881 C TRP A 56 -6.227 0.830 -2.090 1.00 0.00 C ATOM 882 O TRP A 56 -6.861 -0.046 -1.500 1.00 0.00 O ATOM 883 CB TRP A 56 -7.473 1.405 -4.179 1.00 0.00 C ATOM 884 CG TRP A 56 -7.493 1.459 -5.676 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.878 0.464 -6.527 1.00 0.00 C ATOM 886 CD2 TRP A 56 -7.111 2.567 -6.499 1.00 0.00 C ATOM 887 NE1 TRP A 56 -7.759 0.885 -7.829 1.00 0.00 N ATOM 888 CE2 TRP A 56 -7.290 2.172 -7.839 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.635 3.853 -6.234 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -7.011 3.019 -8.909 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -6.357 4.693 -7.297 1.00 0.00 C ATOM 892 CH2 TRP A 56 -6.546 4.272 -8.620 1.00 0.00 C ATOM 0 H TRP A 56 -6.723 -0.949 -4.522 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.342 1.506 -3.912 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.300 0.784 -3.833 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.640 2.407 -3.784 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -8.225 -0.512 -6.221 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -7.983 0.329 -8.654 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.487 4.186 -5.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -7.157 2.698 -9.930 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.988 5.690 -7.104 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -6.320 4.951 -9.428 1.00 0.00 H new ATOM 903 N VAL A 57 -5.566 1.795 -1.459 1.00 0.00 N ATOM 904 CA VAL A 57 -5.547 1.887 -0.005 1.00 0.00 C ATOM 905 C VAL A 57 -5.838 3.308 0.462 1.00 0.00 C ATOM 906 O VAL A 57 -5.803 4.251 -0.328 1.00 0.00 O ATOM 907 CB VAL A 57 -4.191 1.436 0.570 1.00 0.00 C ATOM 908 CG1 VAL A 57 -3.924 -0.021 0.228 1.00 0.00 C ATOM 909 CG2 VAL A 57 -3.067 2.326 0.055 1.00 0.00 C ATOM 0 H VAL A 57 -5.036 2.525 -1.934 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.328 1.221 0.362 1.00 0.00 H new ATOM 0 HB VAL A 57 -4.229 1.530 1.655 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.962 -0.322 0.642 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.712 -0.644 0.651 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.907 -0.143 -0.855 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -2.117 1.991 0.473 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -3.026 2.267 -1.033 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.252 3.357 0.356 1.00 0.00 H new ATOM 919 N SER A 58 -6.126 3.454 1.752 1.00 0.00 N ATOM 920 CA SER A 58 -6.423 4.762 2.326 1.00 0.00 C ATOM 921 C SER A 58 -5.190 5.339 3.023 1.00 0.00 C ATOM 922 O SER A 58 -4.739 4.802 4.035 1.00 0.00 O ATOM 923 CB SER A 58 -7.581 4.651 3.319 1.00 0.00 C ATOM 924 OG SER A 58 -8.753 4.166 2.685 1.00 0.00 O ATOM 0 H SER A 58 -6.160 2.683 2.419 1.00 0.00 H new ATOM 0 HA SER A 58 -6.710 5.434 1.518 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.302 3.983 4.134 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.780 5.627 3.761 1.00 0.00 H new ATOM 0 HG SER A 58 -9.478 4.103 3.342 1.00 0.00 H new ATOM 930 N PRO A 59 -4.625 6.444 2.494 1.00 0.00 N ATOM 931 CA PRO A 59 -3.435 7.075 3.079 1.00 0.00 C ATOM 932 C PRO A 59 -3.692 7.624 4.479 1.00 0.00 C ATOM 933 O PRO A 59 -2.767 8.068 5.160 1.00 0.00 O ATOM 934 CB PRO A 59 -3.113 8.218 2.110 1.00 0.00 C ATOM 935 CG PRO A 59 -4.392 8.488 1.395 1.00 0.00 C ATOM 936 CD PRO A 59 -5.095 7.166 1.295 1.00 0.00 C ATOM 0 HA PRO A 59 -2.621 6.360 3.199 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.765 9.102 2.644 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.324 7.935 1.414 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.998 9.212 1.939 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.206 8.907 0.406 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.179 7.285 1.295 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.832 6.638 0.378 1.00 0.00 H new ATOM 944 N ALA A 60 -4.950 7.590 4.905 1.00 0.00 N ATOM 945 CA ALA A 60 -5.324 8.085 6.224 1.00 0.00 C ATOM 946 C ALA A 60 -4.723 7.218 7.326 1.00 0.00 C ATOM 947 O ALA A 60 -4.687 7.615 8.491 1.00 0.00 O ATOM 948 CB ALA A 60 -6.838 8.138 6.360 1.00 0.00 C ATOM 0 H ALA A 60 -5.728 7.225 4.356 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.926 9.094 6.332 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.102 8.510 7.350 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.248 8.804 5.601 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.251 7.138 6.226 1.00 0.00 H new ATOM 954 N TYR A 61 -4.253 6.033 6.949 1.00 0.00 N ATOM 955 CA TYR A 61 -3.654 5.107 7.904 1.00 0.00 C ATOM 956 C TYR A 61 -2.245 4.715 7.471 1.00 0.00 C ATOM 957 O TYR A 61 -1.671 3.756 7.987 1.00 0.00 O ATOM 958 CB TYR A 61 -4.527 3.859 8.046 1.00 0.00 C ATOM 959 CG TYR A 61 -5.937 4.160 8.500 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.200 4.524 9.815 1.00 0.00 C ATOM 961 CD2 TYR A 61 -7.004 4.085 7.614 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.486 4.804 10.233 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.294 4.364 8.025 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.529 4.722 9.336 1.00 0.00 C ATOM 965 OH TYR A 61 -9.811 5.001 9.749 1.00 0.00 O ATOM 0 H TYR A 61 -4.275 5.691 5.988 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.588 5.608 8.870 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.565 3.340 7.088 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -4.061 3.178 8.759 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.386 4.589 10.521 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.823 3.804 6.587 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -7.674 5.086 11.259 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.113 4.302 7.324 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.428 4.898 8.994 1.00 0.00 H new ATOM 975 N LEU A 62 -1.695 5.466 6.523 1.00 0.00 N ATOM 976 CA LEU A 62 -0.353 5.201 6.017 1.00 0.00 C ATOM 977 C LEU A 62 0.605 6.333 6.381 1.00 0.00 C ATOM 978 O LEU A 62 0.227 7.504 6.379 1.00 0.00 O ATOM 979 CB LEU A 62 -0.385 5.016 4.497 1.00 0.00 C ATOM 980 CG LEU A 62 -0.638 3.583 4.017 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.980 3.073 4.520 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.578 3.515 2.498 1.00 0.00 C ATOM 0 H LEU A 62 -2.159 6.264 6.089 1.00 0.00 H new ATOM 0 HA LEU A 62 0.006 4.283 6.483 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.161 5.662 4.085 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.565 5.357 4.086 1.00 0.00 H new ATOM 0 HG LEU A 62 0.144 2.943 4.426 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -2.138 2.054 4.167 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.988 3.084 5.610 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.777 3.715 4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.760 2.491 2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.338 4.171 2.074 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.407 3.835 2.158 1.00 0.00 H new ATOM 994 N ASP A 63 1.848 5.972 6.692 1.00 0.00 N ATOM 995 CA ASP A 63 2.866 6.951 7.057 1.00 0.00 C ATOM 996 C ASP A 63 4.089 6.824 6.153 1.00 0.00 C ATOM 997 O ASP A 63 4.741 5.782 6.123 1.00 0.00 O ATOM 998 CB ASP A 63 3.278 6.766 8.519 1.00 0.00 C ATOM 999 CG ASP A 63 4.326 7.770 8.955 1.00 0.00 C ATOM 1000 OD1 ASP A 63 3.944 8.881 9.380 1.00 0.00 O ATOM 1001 OD2 ASP A 63 5.529 7.448 8.870 1.00 0.00 O ATOM 0 H ASP A 63 2.174 5.005 6.698 1.00 0.00 H new ATOM 0 HA ASP A 63 2.442 7.947 6.929 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.399 6.862 9.156 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.665 5.757 8.660 1.00 0.00 H new ATOM 1006 N ARG A 64 4.400 7.892 5.424 1.00 0.00 N ATOM 1007 CA ARG A 64 5.542 7.888 4.514 1.00 0.00 C ATOM 1008 C ARG A 64 6.849 7.686 5.272 1.00 0.00 C ATOM 1009 O ARG A 64 7.043 8.230 6.360 1.00 0.00 O ATOM 1010 CB ARG A 64 5.598 9.194 3.718 1.00 0.00 C ATOM 1011 CG ARG A 64 6.101 10.378 4.525 1.00 0.00 C ATOM 1012 CD ARG A 64 5.938 11.682 3.762 1.00 0.00 C ATOM 1013 NE ARG A 64 6.568 12.805 4.452 1.00 0.00 N ATOM 1014 CZ ARG A 64 6.521 14.060 4.012 1.00 0.00 C ATOM 1015 NH1 ARG A 64 5.873 14.348 2.890 1.00 0.00 N ATOM 1016 NH2 ARG A 64 7.120 15.026 4.693 1.00 0.00 N ATOM 0 H ARG A 64 3.879 8.769 5.445 1.00 0.00 H new ATOM 0 HA ARG A 64 5.413 7.055 3.823 1.00 0.00 H new ATOM 0 HB2 ARG A 64 6.245 9.054 2.852 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.602 9.421 3.338 1.00 0.00 H new ATOM 0 HG2 ARG A 64 5.555 10.436 5.467 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.152 10.230 4.774 1.00 0.00 H new ATOM 0 HD2 ARG A 64 6.374 11.577 2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 64 4.877 11.891 3.624 1.00 0.00 H new ATOM 0 HE ARG A 64 7.072 12.617 5.319 1.00 0.00 H new ATOM 0 HH11 ARG A 64 5.410 13.607 2.364 1.00 0.00 H new ATOM 0 HH12 ARG A 64 5.838 15.310 2.554 1.00 0.00 H new ATOM 0 HH21 ARG A 64 7.618 14.808 5.556 1.00 0.00 H new ATOM 0 HH22 ARG A 64 7.083 15.987 4.354 1.00 0.00 H new ATOM 1030 N ARG A 65 7.737 6.891 4.690 1.00 0.00 N ATOM 1031 CA ARG A 65 9.031 6.611 5.297 1.00 0.00 C ATOM 1032 C ARG A 65 10.116 6.489 4.231 1.00 0.00 C ATOM 1033 O ARG A 65 9.935 5.803 3.224 1.00 0.00 O ATOM 1034 CB ARG A 65 8.965 5.327 6.130 1.00 0.00 C ATOM 1035 CG ARG A 65 10.300 4.923 6.737 1.00 0.00 C ATOM 1036 CD ARG A 65 10.836 5.992 7.678 1.00 0.00 C ATOM 1037 NE ARG A 65 12.191 5.692 8.130 1.00 0.00 N ATOM 1038 CZ ARG A 65 12.922 6.520 8.872 1.00 0.00 C ATOM 1039 NH1 ARG A 65 12.427 7.691 9.250 1.00 0.00 N ATOM 1040 NH2 ARG A 65 14.150 6.177 9.236 1.00 0.00 N ATOM 0 H ARG A 65 7.584 6.427 3.795 1.00 0.00 H new ATOM 0 HA ARG A 65 9.284 7.444 5.953 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.237 5.461 6.931 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.601 4.515 5.501 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.184 3.985 7.280 1.00 0.00 H new ATOM 0 HG3 ARG A 65 11.022 4.743 5.941 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.828 6.958 7.172 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.177 6.079 8.541 1.00 0.00 H new ATOM 0 HE ARG A 65 12.601 4.797 7.862 1.00 0.00 H new ATOM 0 HH11 ARG A 65 11.483 7.959 8.972 1.00 0.00 H new ATOM 0 HH12 ARG A 65 12.990 8.323 9.819 1.00 0.00 H new ATOM 0 HH21 ARG A 65 14.535 5.278 8.947 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.710 6.812 9.805 1.00 0.00 H new ATOM 1054 N LEU A 66 11.243 7.156 4.460 1.00 0.00 N ATOM 1055 CA LEU A 66 12.357 7.115 3.521 1.00 0.00 C ATOM 1056 C LEU A 66 13.463 6.204 4.042 1.00 0.00 C ATOM 1057 O LEU A 66 14.306 6.625 4.836 1.00 0.00 O ATOM 1058 CB LEU A 66 12.910 8.522 3.280 1.00 0.00 C ATOM 1059 CG LEU A 66 11.955 9.492 2.576 1.00 0.00 C ATOM 1060 CD1 LEU A 66 10.900 10.012 3.542 1.00 0.00 C ATOM 1061 CD2 LEU A 66 12.733 10.647 1.963 1.00 0.00 C ATOM 0 H LEU A 66 11.408 7.730 5.287 1.00 0.00 H new ATOM 0 HA LEU A 66 11.989 6.716 2.576 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.194 8.952 4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.820 8.439 2.686 1.00 0.00 H new ATOM 0 HG LEU A 66 11.445 8.952 1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 66 10.234 10.698 3.019 1.00 0.00 H new ATOM 0 HD12 LEU A 66 10.322 9.175 3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 66 11.387 10.535 4.365 1.00 0.00 H new ATOM 0 HD21 LEU A 66 12.042 11.328 1.466 1.00 0.00 H new ATOM 0 HD22 LEU A 66 13.269 11.182 2.747 1.00 0.00 H new ATOM 0 HD23 LEU A 66 13.446 10.260 1.236 1.00 0.00 H new