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 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -2.48! C(o=-2.5!,f=-4.1!) USER MOD Single : A 22 THR OG1 : rot 31:sc= 0.295 USER MOD Single : A 27 GLN : amide:sc= 0.414 K(o=0.41,f=-3!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 162:sc= -0.0548 (180deg=-0.378) USER MOD Single : A 52 SER OG : rot 67:sc= 0.0589 USER MOD Single : A 54 GLN : amide:sc= -2.34 K(o=-2.3,f=-5.6!) 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 9.487 7.385 -5.225 1.00 0.00 N ATOM 23 CA PHE A 2 8.870 6.238 -4.562 1.00 0.00 C ATOM 24 C PHE A 2 8.680 6.502 -3.071 1.00 0.00 C ATOM 25 O PHE A 2 9.624 6.413 -2.288 1.00 0.00 O ATOM 26 CB PHE A 2 9.719 4.980 -4.764 1.00 0.00 C ATOM 27 CG PHE A 2 10.022 4.684 -6.206 1.00 0.00 C ATOM 28 CD1 PHE A 2 9.082 4.060 -7.011 1.00 0.00 C ATOM 29 CD2 PHE A 2 11.247 5.027 -6.755 1.00 0.00 C ATOM 30 CE1 PHE A 2 9.359 3.787 -8.337 1.00 0.00 C ATOM 31 CE2 PHE A 2 11.530 4.755 -8.080 1.00 0.00 C ATOM 32 CZ PHE A 2 10.585 4.134 -8.872 1.00 0.00 C ATOM 0 HA PHE A 2 7.890 6.081 -5.012 1.00 0.00 H new ATOM 0 HB2 PHE A 2 10.657 5.094 -4.220 1.00 0.00 H new ATOM 0 HB3 PHE A 2 9.199 4.127 -4.328 1.00 0.00 H new ATOM 0 HD1 PHE A 2 8.123 3.784 -6.598 1.00 0.00 H new ATOM 0 HD2 PHE A 2 11.990 5.513 -6.140 1.00 0.00 H new ATOM 0 HE1 PHE A 2 8.618 3.303 -8.955 1.00 0.00 H new ATOM 0 HE2 PHE A 2 12.489 5.028 -8.495 1.00 0.00 H new ATOM 0 HZ PHE A 2 10.803 3.920 -9.908 1.00 0.00 H new ATOM 42 N ASP A 3 7.449 6.826 -2.689 1.00 0.00 N ATOM 43 CA ASP A 3 7.130 7.105 -1.293 1.00 0.00 C ATOM 44 C ASP A 3 6.576 5.858 -0.609 1.00 0.00 C ATOM 45 O ASP A 3 5.416 5.502 -0.800 1.00 0.00 O ATOM 46 CB ASP A 3 6.114 8.245 -1.205 1.00 0.00 C ATOM 47 CG ASP A 3 5.965 8.784 0.204 1.00 0.00 C ATOM 48 OD1 ASP A 3 5.742 7.977 1.130 1.00 0.00 O ATOM 49 OD2 ASP A 3 6.069 10.016 0.380 1.00 0.00 O ATOM 0 H ASP A 3 6.656 6.902 -3.326 1.00 0.00 H new ATOM 0 HA ASP A 3 8.046 7.403 -0.782 1.00 0.00 H new ATOM 0 HB2 ASP A 3 6.421 9.053 -1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 3 5.146 7.892 -1.560 1.00 0.00 H new ATOM 54 N ILE A 4 7.409 5.210 0.203 1.00 0.00 N ATOM 55 CA ILE A 4 7.004 3.999 0.908 1.00 0.00 C ATOM 56 C ILE A 4 6.263 4.327 2.197 1.00 0.00 C ATOM 57 O ILE A 4 6.646 5.236 2.935 1.00 0.00 O ATOM 58 CB ILE A 4 8.224 3.118 1.247 1.00 0.00 C ATOM 59 CG1 ILE A 4 9.084 2.894 0.001 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.767 1.788 1.831 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.404 2.210 0.289 1.00 0.00 C ATOM 0 H ILE A 4 8.368 5.504 0.388 1.00 0.00 H new ATOM 0 HA ILE A 4 6.337 3.455 0.239 1.00 0.00 H new ATOM 0 HB ILE A 4 8.830 3.632 1.993 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.522 2.294 -0.715 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.279 3.856 -0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.637 1.175 2.066 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.194 1.968 2.740 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.142 1.267 1.105 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.959 2.085 -0.641 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.986 2.819 0.980 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.218 1.233 0.735 1.00 0.00 H new ATOM 73 N TYR A 5 5.196 3.579 2.454 1.00 0.00 N ATOM 74 CA TYR A 5 4.386 3.769 3.649 1.00 0.00 C ATOM 75 C TYR A 5 4.355 2.492 4.483 1.00 0.00 C ATOM 76 O TYR A 5 4.635 1.405 3.977 1.00 0.00 O ATOM 77 CB TYR A 5 2.963 4.171 3.267 1.00 0.00 C ATOM 78 CG TYR A 5 2.882 5.441 2.448 1.00 0.00 C ATOM 79 CD1 TYR A 5 2.827 6.687 3.063 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.855 5.394 1.060 1.00 0.00 C ATOM 81 CE1 TYR A 5 2.747 7.847 2.318 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.775 6.552 0.308 1.00 0.00 C ATOM 83 CZ TYR A 5 2.721 7.775 0.942 1.00 0.00 C ATOM 84 OH TYR A 5 2.641 8.929 0.197 1.00 0.00 O ATOM 0 H TYR A 5 4.871 2.829 1.844 1.00 0.00 H new ATOM 0 HA TYR A 5 4.834 4.566 4.242 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.505 3.358 2.704 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.376 4.299 4.176 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.847 6.749 4.141 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.897 4.438 0.560 1.00 0.00 H new ATOM 0 HE1 TYR A 5 2.705 8.807 2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.755 6.498 -0.770 1.00 0.00 H new ATOM 0 HH TYR A 5 2.634 8.703 -0.757 1.00 0.00 H new ATOM 94 N VAL A 6 4.015 2.630 5.760 1.00 0.00 N ATOM 95 CA VAL A 6 3.946 1.483 6.657 1.00 0.00 C ATOM 96 C VAL A 6 2.562 1.361 7.287 1.00 0.00 C ATOM 97 O VAL A 6 2.018 2.333 7.811 1.00 0.00 O ATOM 98 CB VAL A 6 5.011 1.571 7.770 1.00 0.00 C ATOM 99 CG1 VAL A 6 4.866 2.865 8.556 1.00 0.00 C ATOM 100 CG2 VAL A 6 4.924 0.365 8.694 1.00 0.00 C ATOM 0 H VAL A 6 3.783 3.523 6.196 1.00 0.00 H new ATOM 0 HA VAL A 6 4.143 0.596 6.055 1.00 0.00 H new ATOM 0 HB VAL A 6 5.995 1.570 7.300 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.627 2.905 9.335 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.989 3.715 7.884 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.877 2.904 9.013 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.683 0.447 9.472 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.936 0.329 9.154 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.090 -0.546 8.119 1.00 0.00 H new ATOM 110 N VAL A 7 1.994 0.160 7.224 1.00 0.00 N ATOM 111 CA VAL A 7 0.674 -0.091 7.788 1.00 0.00 C ATOM 112 C VAL A 7 0.769 -0.351 9.287 1.00 0.00 C ATOM 113 O VAL A 7 1.455 -1.275 9.725 1.00 0.00 O ATOM 114 CB VAL A 7 -0.012 -1.291 7.106 1.00 0.00 C ATOM 115 CG1 VAL A 7 -1.412 -1.499 7.664 1.00 0.00 C ATOM 116 CG2 VAL A 7 -0.058 -1.092 5.599 1.00 0.00 C ATOM 0 H VAL A 7 2.428 -0.654 6.788 1.00 0.00 H new ATOM 0 HA VAL A 7 0.073 0.801 7.611 1.00 0.00 H new ATOM 0 HB VAL A 7 0.573 -2.186 7.316 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.878 -2.351 7.169 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.352 -1.690 8.735 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.010 -0.605 7.488 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.546 -1.949 5.134 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.619 -0.186 5.369 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.957 -0.999 5.213 1.00 0.00 H new ATOM 126 N THR A 8 0.076 0.471 10.068 1.00 0.00 N ATOM 127 CA THR A 8 0.086 0.338 11.520 1.00 0.00 C ATOM 128 C THR A 8 -1.333 0.280 12.080 1.00 0.00 C ATOM 129 O THR A 8 -1.580 0.697 13.212 1.00 0.00 O ATOM 130 CB THR A 8 0.839 1.507 12.180 1.00 0.00 C ATOM 131 OG1 THR A 8 0.204 2.748 11.851 1.00 0.00 O ATOM 132 CG2 THR A 8 2.291 1.539 11.725 1.00 0.00 C ATOM 0 H THR A 8 -0.500 1.237 9.719 1.00 0.00 H new ATOM 0 HA THR A 8 0.600 -0.595 11.750 1.00 0.00 H new ATOM 0 HB THR A 8 0.815 1.363 13.260 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.688 3.486 12.276 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.804 2.373 12.204 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.780 0.605 12.002 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.331 1.662 10.643 1.00 0.00 H new ATOM 140 N ALA A 9 -2.261 -0.244 11.286 1.00 0.00 N ATOM 141 CA ALA A 9 -3.653 -0.353 11.710 1.00 0.00 C ATOM 142 C ALA A 9 -4.297 -1.629 11.176 1.00 0.00 C ATOM 143 O ALA A 9 -5.512 -1.808 11.277 1.00 0.00 O ATOM 144 CB ALA A 9 -4.440 0.867 11.253 1.00 0.00 C ATOM 0 H ALA A 9 -2.076 -0.599 10.348 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.670 -0.399 12.799 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.477 0.773 11.576 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.004 1.766 11.690 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.403 0.937 10.166 1.00 0.00 H new ATOM 150 N ASP A 10 -3.476 -2.514 10.615 1.00 0.00 N ATOM 151 CA ASP A 10 -3.961 -3.777 10.062 1.00 0.00 C ATOM 152 C ASP A 10 -5.046 -3.537 9.015 1.00 0.00 C ATOM 153 O ASP A 10 -6.226 -3.418 9.346 1.00 0.00 O ATOM 154 CB ASP A 10 -4.506 -4.675 11.177 1.00 0.00 C ATOM 155 CG ASP A 10 -3.453 -5.020 12.212 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.246 -4.210 13.140 1.00 0.00 O ATOM 157 OD2 ASP A 10 -2.836 -6.098 12.095 1.00 0.00 O ATOM 0 H ASP A 10 -2.468 -2.379 10.531 1.00 0.00 H new ATOM 0 HA ASP A 10 -3.120 -4.275 9.580 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -5.341 -4.174 11.666 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -4.897 -5.594 10.740 1.00 0.00 H new ATOM 162 N TYR A 11 -4.642 -3.467 7.750 1.00 0.00 N ATOM 163 CA TYR A 11 -5.587 -3.239 6.661 1.00 0.00 C ATOM 164 C TYR A 11 -6.097 -4.562 6.099 1.00 0.00 C ATOM 165 O TYR A 11 -5.589 -5.059 5.093 1.00 0.00 O ATOM 166 CB TYR A 11 -4.933 -2.411 5.551 1.00 0.00 C ATOM 167 CG TYR A 11 -5.907 -1.930 4.497 1.00 0.00 C ATOM 168 CD1 TYR A 11 -6.689 -0.802 4.712 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.042 -2.602 3.288 1.00 0.00 C ATOM 170 CE1 TYR A 11 -7.579 -0.357 3.753 1.00 0.00 C ATOM 171 CE2 TYR A 11 -6.930 -2.162 2.323 1.00 0.00 C ATOM 172 CZ TYR A 11 -7.695 -1.040 2.561 1.00 0.00 C ATOM 173 OH TYR A 11 -8.580 -0.599 1.604 1.00 0.00 O ATOM 0 H TYR A 11 -3.671 -3.564 7.454 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.437 -2.685 7.060 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -4.438 -1.548 5.997 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.159 -3.010 5.071 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -6.600 -0.264 5.644 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.444 -3.481 3.099 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.180 0.521 3.936 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.024 -2.695 1.388 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.539 -1.190 0.823 1.00 0.00 H new ATOM 183 N LEU A 12 -7.096 -5.134 6.764 1.00 0.00 N ATOM 184 CA LEU A 12 -7.681 -6.399 6.333 1.00 0.00 C ATOM 185 C LEU A 12 -9.143 -6.213 5.930 1.00 0.00 C ATOM 186 O LEU A 12 -9.998 -5.983 6.786 1.00 0.00 O ATOM 187 CB LEU A 12 -7.583 -7.445 7.449 1.00 0.00 C ATOM 188 CG LEU A 12 -6.207 -8.098 7.633 1.00 0.00 C ATOM 189 CD1 LEU A 12 -5.755 -8.774 6.347 1.00 0.00 C ATOM 190 CD2 LEU A 12 -5.179 -7.072 8.089 1.00 0.00 C ATOM 0 H LEU A 12 -7.518 -4.741 7.605 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.120 -6.749 5.466 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.869 -6.974 8.389 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -8.313 -8.230 7.251 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.295 -8.860 8.407 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.777 -9.230 6.500 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.475 -9.543 6.068 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.689 -8.033 5.550 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.211 -7.557 8.213 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.096 -6.283 7.342 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.493 -6.640 9.039 1.00 0.00 H new ATOM 202 N PRO A 13 -9.455 -6.300 4.621 1.00 0.00 N ATOM 203 CA PRO A 13 -10.827 -6.142 4.130 1.00 0.00 C ATOM 204 C PRO A 13 -11.778 -7.166 4.738 1.00 0.00 C ATOM 205 O PRO A 13 -11.466 -8.355 4.802 1.00 0.00 O ATOM 206 CB PRO A 13 -10.705 -6.368 2.618 1.00 0.00 C ATOM 207 CG PRO A 13 -9.271 -6.118 2.304 1.00 0.00 C ATOM 208 CD PRO A 13 -8.504 -6.549 3.521 1.00 0.00 C ATOM 0 HA PRO A 13 -11.238 -5.168 4.395 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.997 -7.382 2.346 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.354 -5.690 2.064 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.959 -6.682 1.425 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.097 -5.065 2.085 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.217 -7.599 3.466 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.586 -5.974 3.644 1.00 0.00 H new ATOM 216 N LEU A 14 -12.939 -6.698 5.184 1.00 0.00 N ATOM 217 CA LEU A 14 -13.934 -7.576 5.784 1.00 0.00 C ATOM 218 C LEU A 14 -15.056 -7.873 4.795 1.00 0.00 C ATOM 219 O LEU A 14 -15.989 -7.084 4.642 1.00 0.00 O ATOM 220 CB LEU A 14 -14.506 -6.948 7.058 1.00 0.00 C ATOM 221 CG LEU A 14 -13.472 -6.585 8.127 1.00 0.00 C ATOM 222 CD1 LEU A 14 -14.151 -5.953 9.333 1.00 0.00 C ATOM 223 CD2 LEU A 14 -12.677 -7.814 8.547 1.00 0.00 C ATOM 0 H LEU A 14 -13.213 -5.716 5.141 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.445 -8.514 6.046 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.054 -6.046 6.785 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -15.227 -7.640 7.493 1.00 0.00 H new ATOM 0 HG LEU A 14 -12.780 -5.859 7.700 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -13.401 -5.702 10.083 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -14.673 -5.047 9.024 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -14.867 -6.657 9.758 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.948 -7.533 9.307 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.355 -8.564 8.954 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -12.158 -8.225 7.681 1.00 0.00 H new ATOM 235 N GLY A 15 -14.950 -9.013 4.120 1.00 0.00 N ATOM 236 CA GLY A 15 -15.957 -9.402 3.149 1.00 0.00 C ATOM 237 C GLY A 15 -15.410 -9.434 1.735 1.00 0.00 C ATOM 238 O GLY A 15 -14.195 -9.425 1.534 1.00 0.00 O ATOM 0 H GLY A 15 -14.183 -9.676 4.228 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -16.347 -10.386 3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.794 -8.705 3.197 1.00 0.00 H new ATOM 242 N ALA A 16 -16.307 -9.468 0.756 1.00 0.00 N ATOM 243 CA ALA A 16 -15.903 -9.502 -0.646 1.00 0.00 C ATOM 244 C ALA A 16 -15.869 -8.099 -1.241 1.00 0.00 C ATOM 245 O ALA A 16 -16.900 -7.561 -1.647 1.00 0.00 O ATOM 246 CB ALA A 16 -16.842 -10.397 -1.443 1.00 0.00 C ATOM 0 H ALA A 16 -17.316 -9.473 0.906 1.00 0.00 H new ATOM 0 HA ALA A 16 -14.895 -9.914 -0.700 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -16.530 -10.414 -2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.811 -11.409 -1.039 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -17.859 -10.010 -1.375 1.00 0.00 H new ATOM 252 N GLU A 17 -14.678 -7.510 -1.287 1.00 0.00 N ATOM 253 CA GLU A 17 -14.509 -6.168 -1.834 1.00 0.00 C ATOM 254 C GLU A 17 -13.767 -6.212 -3.166 1.00 0.00 C ATOM 255 O GLU A 17 -12.983 -7.125 -3.422 1.00 0.00 O ATOM 256 CB GLU A 17 -13.749 -5.280 -0.847 1.00 0.00 C ATOM 257 CG GLU A 17 -14.582 -4.839 0.345 1.00 0.00 C ATOM 258 CD GLU A 17 -15.014 -6.000 1.220 1.00 0.00 C ATOM 259 OE1 GLU A 17 -14.166 -6.526 1.970 1.00 0.00 O ATOM 260 OE2 GLU A 17 -16.202 -6.380 1.158 1.00 0.00 O ATOM 0 H GLU A 17 -13.816 -7.941 -0.952 1.00 0.00 H new ATOM 0 HA GLU A 17 -15.500 -5.747 -2.002 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.873 -5.819 -0.487 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.386 -4.396 -1.372 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -14.007 -4.133 0.944 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -15.466 -4.309 -0.011 1.00 0.00 H new ATOM 267 N GLN A 18 -14.022 -5.216 -4.007 1.00 0.00 N ATOM 268 CA GLN A 18 -13.379 -5.134 -5.312 1.00 0.00 C ATOM 269 C GLN A 18 -12.289 -4.067 -5.307 1.00 0.00 C ATOM 270 O GLN A 18 -12.393 -3.067 -4.595 1.00 0.00 O ATOM 271 CB GLN A 18 -14.410 -4.826 -6.402 1.00 0.00 C ATOM 272 CG GLN A 18 -15.068 -3.462 -6.261 1.00 0.00 C ATOM 273 CD GLN A 18 -16.013 -3.385 -5.077 1.00 0.00 C ATOM 274 OE1 GLN A 18 -16.616 -4.383 -4.682 1.00 0.00 O ATOM 275 NE2 GLN A 18 -16.148 -2.195 -4.504 1.00 0.00 N ATOM 0 H GLN A 18 -14.670 -4.454 -3.808 1.00 0.00 H new ATOM 0 HA GLN A 18 -12.922 -6.100 -5.526 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -13.923 -4.885 -7.376 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -15.183 -5.595 -6.385 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -14.296 -2.700 -6.154 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -15.617 -3.232 -7.174 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -15.629 -1.394 -4.864 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -16.771 -2.082 -3.704 1.00 0.00 H new ATOM 284 N ASP A 19 -11.245 -4.289 -6.101 1.00 0.00 N ATOM 285 CA ASP A 19 -10.133 -3.348 -6.191 1.00 0.00 C ATOM 286 C ASP A 19 -9.466 -3.157 -4.831 1.00 0.00 C ATOM 287 O ASP A 19 -8.748 -2.181 -4.612 1.00 0.00 O ATOM 288 CB ASP A 19 -10.618 -1.999 -6.729 1.00 0.00 C ATOM 289 CG ASP A 19 -11.254 -2.119 -8.100 1.00 0.00 C ATOM 290 OD1 ASP A 19 -12.478 -2.356 -8.167 1.00 0.00 O ATOM 291 OD2 ASP A 19 -10.528 -1.978 -9.106 1.00 0.00 O ATOM 0 H ASP A 19 -11.146 -5.114 -6.692 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.397 -3.762 -6.880 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -11.340 -1.571 -6.033 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.777 -1.308 -6.781 1.00 0.00 H new ATOM 296 N ALA A 20 -9.705 -4.098 -3.921 1.00 0.00 N ATOM 297 CA ALA A 20 -9.130 -4.033 -2.582 1.00 0.00 C ATOM 298 C ALA A 20 -8.023 -5.069 -2.407 1.00 0.00 C ATOM 299 O ALA A 20 -8.231 -6.260 -2.640 1.00 0.00 O ATOM 300 CB ALA A 20 -10.212 -4.233 -1.532 1.00 0.00 C ATOM 0 H ALA A 20 -10.293 -4.914 -4.087 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.690 -3.044 -2.451 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.768 -4.182 -0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.966 -3.452 -1.633 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.678 -5.208 -1.671 1.00 0.00 H new ATOM 306 N ILE A 21 -6.847 -4.605 -1.995 1.00 0.00 N ATOM 307 CA ILE A 21 -5.705 -5.488 -1.786 1.00 0.00 C ATOM 308 C ILE A 21 -5.493 -5.761 -0.299 1.00 0.00 C ATOM 309 O ILE A 21 -5.622 -4.862 0.532 1.00 0.00 O ATOM 310 CB ILE A 21 -4.417 -4.888 -2.387 1.00 0.00 C ATOM 311 CG1 ILE A 21 -3.225 -5.820 -2.144 1.00 0.00 C ATOM 312 CG2 ILE A 21 -4.152 -3.508 -1.804 1.00 0.00 C ATOM 313 CD1 ILE A 21 -1.958 -5.386 -2.851 1.00 0.00 C ATOM 0 H ILE A 21 -6.660 -3.622 -1.799 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.925 -6.427 -2.294 1.00 0.00 H new ATOM 0 HB ILE A 21 -4.552 -4.784 -3.464 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.032 -5.876 -1.073 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.488 -6.825 -2.473 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.240 -3.099 -2.238 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.990 -2.849 -2.032 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.036 -3.586 -0.723 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.158 -6.094 -2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.133 -5.358 -3.926 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.669 -4.394 -2.504 1.00 0.00 H new ATOM 325 N THR A 22 -5.171 -7.009 0.030 1.00 0.00 N ATOM 326 CA THR A 22 -4.950 -7.400 1.417 1.00 0.00 C ATOM 327 C THR A 22 -3.556 -7.007 1.894 1.00 0.00 C ATOM 328 O THR A 22 -2.552 -7.373 1.281 1.00 0.00 O ATOM 329 CB THR A 22 -5.130 -8.918 1.610 1.00 0.00 C ATOM 330 OG1 THR A 22 -4.149 -9.629 0.846 1.00 0.00 O ATOM 331 CG2 THR A 22 -6.525 -9.355 1.185 1.00 0.00 C ATOM 0 H THR A 22 -5.058 -7.765 -0.645 1.00 0.00 H new ATOM 0 HA THR A 22 -5.696 -6.870 2.010 1.00 0.00 H new ATOM 0 HB THR A 22 -5.001 -9.146 2.668 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.332 -9.092 0.782 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.629 -10.430 1.330 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.269 -8.834 1.787 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.677 -9.114 0.133 1.00 0.00 H new ATOM 339 N LEU A 23 -3.503 -6.260 2.992 1.00 0.00 N ATOM 340 CA LEU A 23 -2.234 -5.820 3.560 1.00 0.00 C ATOM 341 C LEU A 23 -2.146 -6.177 5.039 1.00 0.00 C ATOM 342 O LEU A 23 -3.138 -6.106 5.765 1.00 0.00 O ATOM 343 CB LEU A 23 -2.058 -4.309 3.378 1.00 0.00 C ATOM 344 CG LEU A 23 -1.736 -3.857 1.951 1.00 0.00 C ATOM 345 CD1 LEU A 23 -1.647 -2.341 1.885 1.00 0.00 C ATOM 346 CD2 LEU A 23 -0.438 -4.487 1.469 1.00 0.00 C ATOM 0 H LEU A 23 -4.326 -5.946 3.507 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.434 -6.336 3.030 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.972 -3.811 3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.259 -3.970 4.038 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.541 -4.188 1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -1.418 -2.034 0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.600 -1.907 2.189 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.860 -1.993 2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -0.227 -4.153 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.378 -4.187 2.126 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -0.534 -5.573 1.482 1.00 0.00 H new ATOM 358 N ARG A 24 -0.952 -6.561 5.478 1.00 0.00 N ATOM 359 CA ARG A 24 -0.731 -6.932 6.869 1.00 0.00 C ATOM 360 C ARG A 24 0.047 -5.844 7.602 1.00 0.00 C ATOM 361 O ARG A 24 1.048 -5.338 7.094 1.00 0.00 O ATOM 362 CB ARG A 24 0.022 -8.261 6.946 1.00 0.00 C ATOM 363 CG ARG A 24 -0.706 -9.411 6.265 1.00 0.00 C ATOM 364 CD ARG A 24 0.105 -10.695 6.311 1.00 0.00 C ATOM 365 NE ARG A 24 -0.596 -11.808 5.676 1.00 0.00 N ATOM 366 CZ ARG A 24 -0.061 -13.011 5.489 1.00 0.00 C ATOM 367 NH1 ARG A 24 1.180 -13.258 5.884 1.00 0.00 N ATOM 368 NH2 ARG A 24 -0.770 -13.968 4.905 1.00 0.00 N ATOM 0 H ARG A 24 -0.122 -6.623 4.889 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.701 -7.045 7.353 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.004 -8.141 6.488 1.00 0.00 H new ATOM 0 HB3 ARG A 24 0.188 -8.515 7.993 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.669 -9.571 6.751 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.912 -9.148 5.228 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.062 -10.538 5.813 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.324 -10.949 7.348 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.552 -11.653 5.357 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.728 -12.524 6.333 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.587 -14.182 5.739 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.725 -13.781 4.600 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.360 -14.891 4.761 1.00 0.00 H new ATOM 382 N GLU A 25 -0.422 -5.489 8.796 1.00 0.00 N ATOM 383 CA GLU A 25 0.229 -4.459 9.602 1.00 0.00 C ATOM 384 C GLU A 25 1.718 -4.753 9.753 1.00 0.00 C ATOM 385 O GLU A 25 2.107 -5.753 10.357 1.00 0.00 O ATOM 386 CB GLU A 25 -0.440 -4.362 10.978 1.00 0.00 C ATOM 387 CG GLU A 25 0.171 -3.311 11.895 1.00 0.00 C ATOM 388 CD GLU A 25 1.431 -3.791 12.589 1.00 0.00 C ATOM 389 OE1 GLU A 25 1.320 -4.628 13.509 1.00 0.00 O ATOM 390 OE2 GLU A 25 2.529 -3.331 12.210 1.00 0.00 O ATOM 0 H GLU A 25 -1.250 -5.899 9.227 1.00 0.00 H new ATOM 0 HA GLU A 25 0.121 -3.502 9.092 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.498 -4.138 10.841 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.381 -5.334 11.468 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.401 -2.418 11.313 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.563 -3.021 12.647 1.00 0.00 H new ATOM 397 N GLY A 26 2.544 -3.873 9.194 1.00 0.00 N ATOM 398 CA GLY A 26 3.982 -4.051 9.267 1.00 0.00 C ATOM 399 C GLY A 26 4.609 -4.233 7.899 1.00 0.00 C ATOM 400 O GLY A 26 5.768 -4.635 7.786 1.00 0.00 O ATOM 0 H GLY A 26 2.242 -3.039 8.691 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.429 -3.186 9.757 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.207 -4.919 9.886 1.00 0.00 H new ATOM 404 N GLN A 27 3.840 -3.934 6.855 1.00 0.00 N ATOM 405 CA GLN A 27 4.312 -4.062 5.490 1.00 0.00 C ATOM 406 C GLN A 27 4.707 -2.703 4.918 1.00 0.00 C ATOM 407 O GLN A 27 4.183 -1.669 5.331 1.00 0.00 O ATOM 408 CB GLN A 27 3.215 -4.686 4.634 1.00 0.00 C ATOM 409 CG GLN A 27 3.527 -6.100 4.181 1.00 0.00 C ATOM 410 CD GLN A 27 2.412 -6.711 3.354 1.00 0.00 C ATOM 411 OE1 GLN A 27 1.500 -7.339 3.891 1.00 0.00 O ATOM 412 NE2 GLN A 27 2.481 -6.531 2.040 1.00 0.00 N ATOM 0 H GLN A 27 2.880 -3.599 6.936 1.00 0.00 H new ATOM 0 HA GLN A 27 5.195 -4.701 5.484 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.284 -4.692 5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.051 -4.060 3.757 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.446 -6.095 3.596 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.709 -6.725 5.055 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.256 -6.003 1.638 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.759 -6.920 1.433 1.00 0.00 H new ATOM 421 N TYR A 28 5.633 -2.717 3.965 1.00 0.00 N ATOM 422 CA TYR A 28 6.103 -1.489 3.332 1.00 0.00 C ATOM 423 C TYR A 28 5.767 -1.493 1.845 1.00 0.00 C ATOM 424 O TYR A 28 5.923 -2.510 1.169 1.00 0.00 O ATOM 425 CB TYR A 28 7.611 -1.340 3.530 1.00 0.00 C ATOM 426 CG TYR A 28 8.063 -1.626 4.945 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.926 -0.672 5.946 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.623 -2.852 5.281 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.335 -0.932 7.241 1.00 0.00 C ATOM 430 CE2 TYR A 28 9.035 -3.120 6.572 1.00 0.00 C ATOM 431 CZ TYR A 28 8.889 -2.158 7.548 1.00 0.00 C ATOM 432 OH TYR A 28 9.297 -2.420 8.835 1.00 0.00 O ATOM 0 H TYR A 28 6.074 -3.567 3.613 1.00 0.00 H new ATOM 0 HA TYR A 28 5.599 -0.643 3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 28 8.128 -2.015 2.848 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.907 -0.326 3.260 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.493 0.288 5.709 1.00 0.00 H new ATOM 0 HD2 TYR A 28 8.738 -3.609 4.519 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.222 -0.180 8.008 1.00 0.00 H new ATOM 0 HE2 TYR A 28 9.469 -4.078 6.815 1.00 0.00 H new ATOM 0 HH TYR A 28 9.663 -3.328 8.884 1.00 0.00 H new ATOM 442 N VAL A 29 5.308 -0.352 1.336 1.00 0.00 N ATOM 443 CA VAL A 29 4.945 -0.245 -0.073 1.00 0.00 C ATOM 444 C VAL A 29 4.943 1.207 -0.557 1.00 0.00 C ATOM 445 O VAL A 29 4.263 2.061 0.012 1.00 0.00 O ATOM 446 CB VAL A 29 3.554 -0.861 -0.331 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.553 -0.379 0.708 1.00 0.00 C ATOM 448 CG2 VAL A 29 3.069 -0.533 -1.736 1.00 0.00 C ATOM 0 H VAL A 29 5.180 0.505 1.874 1.00 0.00 H new ATOM 0 HA VAL A 29 5.702 -0.796 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 29 3.641 -1.944 -0.246 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.578 -0.825 0.509 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.890 -0.673 1.702 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.472 0.707 0.659 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.087 -0.978 -1.895 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.001 0.548 -1.854 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.771 -0.935 -2.466 1.00 0.00 H new ATOM 458 N GLU A 30 5.711 1.473 -1.612 1.00 0.00 N ATOM 459 CA GLU A 30 5.780 2.809 -2.195 1.00 0.00 C ATOM 460 C GLU A 30 4.579 3.055 -3.105 1.00 0.00 C ATOM 461 O GLU A 30 4.007 2.115 -3.658 1.00 0.00 O ATOM 462 CB GLU A 30 7.084 2.992 -2.979 1.00 0.00 C ATOM 463 CG GLU A 30 7.203 2.092 -4.200 1.00 0.00 C ATOM 464 CD GLU A 30 7.464 0.642 -3.840 1.00 0.00 C ATOM 465 OE1 GLU A 30 8.640 0.290 -3.608 1.00 0.00 O ATOM 466 OE2 GLU A 30 6.493 -0.141 -3.790 1.00 0.00 O ATOM 0 H GLU A 30 6.294 0.779 -2.080 1.00 0.00 H new ATOM 0 HA GLU A 30 5.761 3.537 -1.384 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.162 4.032 -3.298 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.926 2.799 -2.314 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.285 2.157 -4.784 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.011 2.455 -4.835 1.00 0.00 H new ATOM 473 N VAL A 31 4.202 4.321 -3.257 1.00 0.00 N ATOM 474 CA VAL A 31 3.063 4.682 -4.094 1.00 0.00 C ATOM 475 C VAL A 31 3.480 4.883 -5.550 1.00 0.00 C ATOM 476 O VAL A 31 4.511 5.494 -5.834 1.00 0.00 O ATOM 477 CB VAL A 31 2.370 5.960 -3.577 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.320 7.148 -3.618 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.109 6.250 -4.378 1.00 0.00 C ATOM 0 H VAL A 31 4.667 5.112 -2.813 1.00 0.00 H new ATOM 0 HA VAL A 31 2.358 3.852 -4.043 1.00 0.00 H new ATOM 0 HB VAL A 31 2.084 5.793 -2.539 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.808 8.036 -3.249 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.187 6.942 -2.991 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.646 7.318 -4.644 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.636 7.155 -3.997 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.369 6.390 -5.427 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.418 5.412 -4.284 1.00 0.00 H new ATOM 489 N LEU A 32 2.670 4.358 -6.466 1.00 0.00 N ATOM 490 CA LEU A 32 2.942 4.478 -7.896 1.00 0.00 C ATOM 491 C LEU A 32 2.343 5.762 -8.457 1.00 0.00 C ATOM 492 O LEU A 32 3.054 6.740 -8.695 1.00 0.00 O ATOM 493 CB LEU A 32 2.378 3.271 -8.651 1.00 0.00 C ATOM 494 CG LEU A 32 3.125 1.952 -8.434 1.00 0.00 C ATOM 495 CD1 LEU A 32 2.451 0.828 -9.205 1.00 0.00 C ATOM 496 CD2 LEU A 32 4.581 2.084 -8.854 1.00 0.00 C ATOM 0 H LEU A 32 1.818 3.844 -6.243 1.00 0.00 H new ATOM 0 HA LEU A 32 4.023 4.510 -8.031 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.338 3.133 -8.355 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.379 3.498 -9.717 1.00 0.00 H new ATOM 0 HG LEU A 32 3.095 1.712 -7.371 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.994 -0.103 -9.040 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.424 0.715 -8.859 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.452 1.065 -10.269 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.094 1.136 -8.692 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.632 2.348 -9.910 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.061 2.862 -8.261 1.00 0.00 H new ATOM 508 N ASP A 33 1.031 5.753 -8.669 1.00 0.00 N ATOM 509 CA ASP A 33 0.332 6.916 -9.202 1.00 0.00 C ATOM 510 C ASP A 33 -0.409 7.660 -8.096 1.00 0.00 C ATOM 511 O ASP A 33 -1.151 7.058 -7.319 1.00 0.00 O ATOM 512 CB ASP A 33 -0.651 6.489 -10.296 1.00 0.00 C ATOM 513 CG ASP A 33 0.050 5.889 -11.500 1.00 0.00 C ATOM 514 OD1 ASP A 33 0.445 6.658 -12.400 1.00 0.00 O ATOM 515 OD2 ASP A 33 0.201 4.650 -11.542 1.00 0.00 O ATOM 0 H ASP A 33 0.430 4.951 -8.479 1.00 0.00 H new ATOM 0 HA ASP A 33 1.073 7.589 -9.633 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.352 5.761 -9.887 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.236 7.353 -10.612 1.00 0.00 H new ATOM 520 N ALA A 34 -0.200 8.971 -8.029 1.00 0.00 N ATOM 521 CA ALA A 34 -0.847 9.798 -7.018 1.00 0.00 C ATOM 522 C ALA A 34 -2.035 10.553 -7.605 1.00 0.00 C ATOM 523 O ALA A 34 -1.863 11.525 -8.341 1.00 0.00 O ATOM 524 CB ALA A 34 0.151 10.773 -6.414 1.00 0.00 C ATOM 0 H ALA A 34 0.413 9.483 -8.663 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.218 9.141 -6.231 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.347 11.384 -5.661 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.967 10.218 -5.950 1.00 0.00 H new ATOM 0 HB3 ALA A 34 0.550 11.417 -7.197 1.00 0.00 H new ATOM 530 N ALA A 35 -3.239 10.099 -7.274 1.00 0.00 N ATOM 531 CA ALA A 35 -4.456 10.731 -7.766 1.00 0.00 C ATOM 532 C ALA A 35 -5.563 10.670 -6.719 1.00 0.00 C ATOM 533 O ALA A 35 -5.898 9.593 -6.223 1.00 0.00 O ATOM 534 CB ALA A 35 -4.908 10.068 -9.059 1.00 0.00 C ATOM 0 H ALA A 35 -3.397 9.295 -6.667 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.240 11.780 -7.967 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.818 10.550 -9.416 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.126 10.167 -9.812 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -5.104 9.011 -8.877 1.00 0.00 H new ATOM 540 N HIS A 36 -6.126 11.833 -6.393 1.00 0.00 N ATOM 541 CA HIS A 36 -7.196 11.927 -5.403 1.00 0.00 C ATOM 542 C HIS A 36 -6.701 11.499 -4.018 1.00 0.00 C ATOM 543 O HIS A 36 -6.441 10.319 -3.787 1.00 0.00 O ATOM 544 CB HIS A 36 -8.392 11.068 -5.820 1.00 0.00 C ATOM 545 CG HIS A 36 -8.945 11.423 -7.166 1.00 0.00 C ATOM 546 ND1 HIS A 36 -9.139 10.496 -8.169 1.00 0.00 N ATOM 547 CD2 HIS A 36 -9.352 12.612 -7.672 1.00 0.00 C ATOM 548 CE1 HIS A 36 -9.639 11.099 -9.233 1.00 0.00 C ATOM 549 NE2 HIS A 36 -9.779 12.382 -8.957 1.00 0.00 N ATOM 0 H HIS A 36 -5.856 12.727 -6.803 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.512 12.969 -5.350 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -8.092 10.020 -5.825 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.180 11.171 -5.074 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -9.342 13.563 -7.160 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.890 10.623 -10.169 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -10.145 13.089 -9.595 1.00 0.00 H new ATOM 558 N PRO A 37 -6.565 12.455 -3.075 1.00 0.00 N ATOM 559 CA PRO A 37 -6.094 12.166 -1.712 1.00 0.00 C ATOM 560 C PRO A 37 -6.870 11.032 -1.049 1.00 0.00 C ATOM 561 O PRO A 37 -6.370 10.377 -0.134 1.00 0.00 O ATOM 562 CB PRO A 37 -6.348 13.483 -0.979 1.00 0.00 C ATOM 563 CG PRO A 37 -6.239 14.509 -2.030 1.00 0.00 C ATOM 564 CD PRO A 37 -6.853 13.894 -3.254 1.00 0.00 C ATOM 0 HA PRO A 37 -5.055 11.837 -1.699 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.333 13.495 -0.511 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.617 13.645 -0.187 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.763 15.421 -1.744 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.198 14.781 -2.207 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.924 14.088 -3.311 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.409 14.285 -4.170 1.00 0.00 H new ATOM 572 N LEU A 38 -8.095 10.810 -1.516 1.00 0.00 N ATOM 573 CA LEU A 38 -8.945 9.756 -0.971 1.00 0.00 C ATOM 574 C LEU A 38 -8.253 8.399 -1.041 1.00 0.00 C ATOM 575 O LEU A 38 -8.105 7.714 -0.028 1.00 0.00 O ATOM 576 CB LEU A 38 -10.273 9.701 -1.730 1.00 0.00 C ATOM 577 CG LEU A 38 -11.095 10.990 -1.699 1.00 0.00 C ATOM 578 CD1 LEU A 38 -12.340 10.849 -2.561 1.00 0.00 C ATOM 579 CD2 LEU A 38 -11.474 11.350 -0.270 1.00 0.00 C ATOM 0 H LEU A 38 -8.522 11.346 -2.271 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.138 9.989 0.076 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.069 9.444 -2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -10.877 8.894 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 38 -10.484 11.796 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -12.913 11.776 -2.527 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.048 10.640 -3.590 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.952 10.030 -2.184 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -12.058 12.270 -0.269 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -12.066 10.544 0.164 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -10.570 11.494 0.321 1.00 0.00 H new ATOM 591 N ARG A 39 -7.831 8.015 -2.242 1.00 0.00 N ATOM 592 CA ARG A 39 -7.159 6.736 -2.442 1.00 0.00 C ATOM 593 C ARG A 39 -6.099 6.838 -3.534 1.00 0.00 C ATOM 594 O ARG A 39 -6.358 7.357 -4.621 1.00 0.00 O ATOM 595 CB ARG A 39 -8.181 5.655 -2.800 1.00 0.00 C ATOM 596 CG ARG A 39 -9.019 5.990 -4.024 1.00 0.00 C ATOM 597 CD ARG A 39 -10.253 5.106 -4.116 1.00 0.00 C ATOM 598 NE ARG A 39 -9.913 3.688 -4.177 1.00 0.00 N ATOM 599 CZ ARG A 39 -10.591 2.740 -3.535 1.00 0.00 C ATOM 600 NH1 ARG A 39 -11.628 3.061 -2.773 1.00 0.00 N ATOM 601 NH2 ARG A 39 -10.230 1.470 -3.652 1.00 0.00 N ATOM 0 H ARG A 39 -7.942 8.571 -3.090 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.662 6.464 -1.511 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.657 4.715 -2.975 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.843 5.497 -1.949 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.322 7.036 -3.983 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.415 5.868 -4.923 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.893 5.287 -3.252 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -10.828 5.378 -5.001 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.112 3.408 -4.743 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.908 4.037 -2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -12.145 2.332 -2.282 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.432 1.218 -4.235 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.751 0.744 -3.159 1.00 0.00 H new ATOM 615 N TRP A 40 -4.901 6.341 -3.237 1.00 0.00 N ATOM 616 CA TRP A 40 -3.798 6.373 -4.191 1.00 0.00 C ATOM 617 C TRP A 40 -3.443 4.967 -4.665 1.00 0.00 C ATOM 618 O TRP A 40 -3.701 3.983 -3.970 1.00 0.00 O ATOM 619 CB TRP A 40 -2.567 7.035 -3.568 1.00 0.00 C ATOM 620 CG TRP A 40 -2.769 8.481 -3.218 1.00 0.00 C ATOM 621 CD1 TRP A 40 -3.489 9.406 -3.919 1.00 0.00 C ATOM 622 CD2 TRP A 40 -2.231 9.168 -2.083 1.00 0.00 C ATOM 623 NE1 TRP A 40 -3.435 10.623 -3.286 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.669 10.503 -2.157 1.00 0.00 C ATOM 625 CE3 TRP A 40 -1.422 8.783 -1.009 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -2.325 11.455 -1.200 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -1.082 9.728 -0.060 1.00 0.00 C ATOM 628 CH2 TRP A 40 -1.533 11.050 -0.160 1.00 0.00 C ATOM 0 H TRP A 40 -4.670 5.911 -2.341 1.00 0.00 H new ATOM 0 HA TRP A 40 -4.120 6.959 -5.052 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -2.289 6.488 -2.667 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.731 6.952 -4.262 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.023 9.209 -4.837 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.891 11.478 -3.605 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.070 7.766 -0.923 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.671 12.475 -1.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.458 9.442 0.773 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -1.250 11.764 0.599 1.00 0.00 H new ATOM 639 N LEU A 41 -2.850 4.884 -5.851 1.00 0.00 N ATOM 640 CA LEU A 41 -2.452 3.602 -6.424 1.00 0.00 C ATOM 641 C LEU A 41 -1.070 3.194 -5.923 1.00 0.00 C ATOM 642 O LEU A 41 -0.091 3.908 -6.135 1.00 0.00 O ATOM 643 CB LEU A 41 -2.452 3.688 -7.953 1.00 0.00 C ATOM 644 CG LEU A 41 -2.083 2.393 -8.682 1.00 0.00 C ATOM 645 CD1 LEU A 41 -3.048 1.277 -8.312 1.00 0.00 C ATOM 646 CD2 LEU A 41 -2.078 2.615 -10.188 1.00 0.00 C ATOM 0 H LEU A 41 -2.634 5.691 -6.436 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.170 2.845 -6.109 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.443 4.001 -8.283 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.754 4.468 -8.256 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.081 2.097 -8.372 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.769 0.365 -8.840 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.006 1.101 -7.237 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.061 1.564 -8.593 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.814 1.685 -10.692 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.068 2.935 -10.512 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.348 3.384 -10.440 1.00 0.00 H new ATOM 658 N VAL A 42 -0.996 2.043 -5.257 1.00 0.00 N ATOM 659 CA VAL A 42 0.271 1.554 -4.725 1.00 0.00 C ATOM 660 C VAL A 42 0.539 0.112 -5.148 1.00 0.00 C ATOM 661 O VAL A 42 -0.382 -0.625 -5.499 1.00 0.00 O ATOM 662 CB VAL A 42 0.303 1.639 -3.185 1.00 0.00 C ATOM 663 CG1 VAL A 42 0.055 3.068 -2.723 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.717 0.691 -2.572 1.00 0.00 C ATOM 0 H VAL A 42 -1.795 1.436 -5.074 1.00 0.00 H new ATOM 0 HA VAL A 42 1.049 2.196 -5.138 1.00 0.00 H new ATOM 0 HB VAL A 42 1.294 1.337 -2.846 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.081 3.108 -1.634 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.828 3.721 -3.129 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.922 3.400 -3.075 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.677 0.767 -1.485 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.716 0.958 -2.918 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.490 -0.332 -2.873 1.00 0.00 H new ATOM 674 N ARG A 43 1.810 -0.279 -5.108 1.00 0.00 N ATOM 675 CA ARG A 43 2.215 -1.632 -5.479 1.00 0.00 C ATOM 676 C ARG A 43 3.287 -2.148 -4.524 1.00 0.00 C ATOM 677 O ARG A 43 4.414 -1.654 -4.517 1.00 0.00 O ATOM 678 CB ARG A 43 2.743 -1.652 -6.916 1.00 0.00 C ATOM 679 CG ARG A 43 3.210 -3.023 -7.375 1.00 0.00 C ATOM 680 CD ARG A 43 3.858 -2.958 -8.749 1.00 0.00 C ATOM 681 NE ARG A 43 5.047 -2.110 -8.751 1.00 0.00 N ATOM 682 CZ ARG A 43 5.809 -1.907 -9.821 1.00 0.00 C ATOM 683 NH1 ARG A 43 5.505 -2.485 -10.976 1.00 0.00 N ATOM 684 NH2 ARG A 43 6.877 -1.126 -9.737 1.00 0.00 N ATOM 0 H ARG A 43 2.580 0.325 -4.821 1.00 0.00 H new ATOM 0 HA ARG A 43 1.343 -2.283 -5.413 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.959 -1.301 -7.587 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.572 -0.949 -6.999 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.921 -3.427 -6.654 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.362 -3.707 -7.403 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.129 -3.964 -9.071 1.00 0.00 H new ATOM 0 HD3 ARG A 43 3.138 -2.575 -9.472 1.00 0.00 H new ATOM 0 HE ARG A 43 5.308 -1.647 -7.881 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.685 -3.087 -11.045 1.00 0.00 H new ATOM 0 HH12 ARG A 43 6.092 -2.327 -11.795 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.115 -0.680 -8.851 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.461 -0.971 -10.559 1.00 0.00 H new ATOM 698 N THR A 44 2.930 -3.145 -3.720 1.00 0.00 N ATOM 699 CA THR A 44 3.859 -3.718 -2.753 1.00 0.00 C ATOM 700 C THR A 44 4.985 -4.482 -3.441 1.00 0.00 C ATOM 701 O THR A 44 4.816 -5.002 -4.543 1.00 0.00 O ATOM 702 CB THR A 44 3.142 -4.664 -1.773 1.00 0.00 C ATOM 703 OG1 THR A 44 2.767 -5.873 -2.444 1.00 0.00 O ATOM 704 CG2 THR A 44 1.902 -4.001 -1.190 1.00 0.00 C ATOM 0 H THR A 44 2.004 -3.573 -3.719 1.00 0.00 H new ATOM 0 HA THR A 44 4.282 -2.880 -2.199 1.00 0.00 H new ATOM 0 HB THR A 44 3.830 -4.896 -0.960 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.313 -6.470 -1.813 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.412 -4.688 -0.500 1.00 0.00 H new ATOM 0 HG22 THR A 44 2.191 -3.096 -0.656 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.214 -3.744 -1.996 1.00 0.00 H new ATOM 712 N LYS A 45 6.136 -4.546 -2.775 1.00 0.00 N ATOM 713 CA LYS A 45 7.296 -5.248 -3.311 1.00 0.00 C ATOM 714 C LYS A 45 7.098 -6.764 -3.230 1.00 0.00 C ATOM 715 O LYS A 45 6.912 -7.309 -2.142 1.00 0.00 O ATOM 716 CB LYS A 45 8.555 -4.844 -2.538 1.00 0.00 C ATOM 717 CG LYS A 45 8.853 -3.353 -2.601 1.00 0.00 C ATOM 718 CD LYS A 45 9.967 -2.959 -1.643 1.00 0.00 C ATOM 719 CE LYS A 45 11.306 -3.546 -2.062 1.00 0.00 C ATOM 720 NZ LYS A 45 11.708 -3.099 -3.424 1.00 0.00 N ATOM 0 H LYS A 45 6.289 -4.119 -1.861 1.00 0.00 H new ATOM 0 HA LYS A 45 7.413 -4.971 -4.359 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.442 -5.140 -1.495 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.408 -5.394 -2.935 1.00 0.00 H new ATOM 0 HG2 LYS A 45 9.135 -3.081 -3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.951 -2.791 -2.360 1.00 0.00 H new ATOM 0 HD2 LYS A 45 10.043 -1.872 -1.602 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.719 -3.300 -0.638 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.071 -3.253 -1.343 1.00 0.00 H new ATOM 0 HE3 LYS A 45 11.248 -4.634 -2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.728 -3.257 -3.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.180 -3.641 -4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.498 -2.086 -3.533 1.00 0.00 H new ATOM 734 N PRO A 46 7.134 -7.469 -4.380 1.00 0.00 N ATOM 735 CA PRO A 46 6.953 -8.927 -4.415 1.00 0.00 C ATOM 736 C PRO A 46 8.047 -9.667 -3.655 1.00 0.00 C ATOM 737 O PRO A 46 9.167 -9.175 -3.521 1.00 0.00 O ATOM 738 CB PRO A 46 7.018 -9.271 -5.906 1.00 0.00 C ATOM 739 CG PRO A 46 7.720 -8.121 -6.540 1.00 0.00 C ATOM 740 CD PRO A 46 7.352 -6.914 -5.727 1.00 0.00 C ATOM 0 HA PRO A 46 6.019 -9.225 -3.938 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.559 -10.203 -6.072 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.020 -9.402 -6.324 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.799 -8.276 -6.543 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.413 -8.001 -7.579 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.147 -6.168 -5.731 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.456 -6.427 -6.112 1.00 0.00 H new ATOM 806 N PRO A 51 4.388 -13.155 -6.810 1.00 0.00 N ATOM 807 CA PRO A 51 4.321 -12.021 -7.740 1.00 0.00 C ATOM 808 C PRO A 51 3.854 -10.741 -7.057 1.00 0.00 C ATOM 809 O PRO A 51 3.229 -10.784 -5.996 1.00 0.00 O ATOM 810 CB PRO A 51 3.296 -12.477 -8.783 1.00 0.00 C ATOM 811 CG PRO A 51 2.498 -13.528 -8.093 1.00 0.00 C ATOM 812 CD PRO A 51 3.471 -14.238 -7.209 1.00 0.00 C ATOM 0 HA PRO A 51 5.297 -11.779 -8.161 1.00 0.00 H new ATOM 0 HB2 PRO A 51 2.665 -11.649 -9.107 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.785 -12.872 -9.673 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.686 -13.089 -7.513 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.044 -14.213 -8.810 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.981 -14.692 -6.348 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.992 -15.037 -7.737 1.00 0.00 H new ATOM 820 N SER A 52 4.157 -9.602 -7.672 1.00 0.00 N ATOM 821 CA SER A 52 3.772 -8.308 -7.122 1.00 0.00 C ATOM 822 C SER A 52 2.257 -8.132 -7.137 1.00 0.00 C ATOM 823 O SER A 52 1.565 -8.685 -7.992 1.00 0.00 O ATOM 824 CB SER A 52 4.435 -7.178 -7.910 1.00 0.00 C ATOM 825 OG SER A 52 4.022 -5.911 -7.431 1.00 0.00 O ATOM 0 H SER A 52 4.669 -9.550 -8.553 1.00 0.00 H new ATOM 0 HA SER A 52 4.111 -8.270 -6.087 1.00 0.00 H new ATOM 0 HB2 SER A 52 5.519 -7.264 -7.832 1.00 0.00 H new ATOM 0 HB3 SER A 52 4.183 -7.271 -8.966 1.00 0.00 H new ATOM 0 HG SER A 52 4.364 -5.778 -6.522 1.00 0.00 H new ATOM 831 N ARG A 53 1.749 -7.360 -6.179 1.00 0.00 N ATOM 832 CA ARG A 53 0.315 -7.105 -6.079 1.00 0.00 C ATOM 833 C ARG A 53 0.036 -5.610 -5.945 1.00 0.00 C ATOM 834 O ARG A 53 0.430 -4.981 -4.962 1.00 0.00 O ATOM 835 CB ARG A 53 -0.279 -7.855 -4.884 1.00 0.00 C ATOM 836 CG ARG A 53 -0.237 -9.369 -5.024 1.00 0.00 C ATOM 837 CD ARG A 53 -1.122 -9.850 -6.164 1.00 0.00 C ATOM 838 NE ARG A 53 -1.221 -11.307 -6.207 1.00 0.00 N ATOM 839 CZ ARG A 53 -1.938 -11.971 -7.110 1.00 0.00 C ATOM 840 NH1 ARG A 53 -2.611 -11.310 -8.043 1.00 0.00 N ATOM 841 NH2 ARG A 53 -1.982 -13.295 -7.080 1.00 0.00 N ATOM 0 H ARG A 53 2.309 -6.900 -5.461 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.156 -7.465 -6.994 1.00 0.00 H new ATOM 0 HB2 ARG A 53 0.262 -7.568 -3.982 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -1.314 -7.541 -4.748 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.790 -9.691 -5.199 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -0.561 -9.831 -4.091 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.119 -9.423 -6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -0.722 -9.486 -7.111 1.00 0.00 H new ATOM 0 HE ARG A 53 -0.712 -11.845 -5.506 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -2.579 -10.291 -8.069 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -3.160 -11.821 -8.734 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -1.466 -13.806 -6.364 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -2.532 -13.803 -7.773 1.00 0.00 H new ATOM 855 N GLN A 54 -0.646 -5.050 -6.938 1.00 0.00 N ATOM 856 CA GLN A 54 -0.980 -3.630 -6.935 1.00 0.00 C ATOM 857 C GLN A 54 -2.452 -3.420 -6.587 1.00 0.00 C ATOM 858 O GLN A 54 -3.335 -4.017 -7.203 1.00 0.00 O ATOM 859 CB GLN A 54 -0.669 -3.014 -8.301 1.00 0.00 C ATOM 860 CG GLN A 54 -1.032 -1.542 -8.409 1.00 0.00 C ATOM 861 CD GLN A 54 -0.982 -1.035 -9.836 1.00 0.00 C ATOM 862 OE1 GLN A 54 0.055 -0.572 -10.307 1.00 0.00 O ATOM 863 NE2 GLN A 54 -2.108 -1.123 -10.535 1.00 0.00 N ATOM 0 H GLN A 54 -0.979 -5.559 -7.757 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.374 -3.136 -6.175 1.00 0.00 H new ATOM 0 HB2 GLN A 54 0.395 -3.132 -8.508 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.207 -3.568 -9.070 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.033 -1.388 -8.007 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.348 -0.956 -7.795 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.946 -1.514 -10.105 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -2.135 -0.799 -11.502 1.00 0.00 H new ATOM 872 N GLY A 55 -2.706 -2.567 -5.599 1.00 0.00 N ATOM 873 CA GLY A 55 -4.071 -2.292 -5.188 1.00 0.00 C ATOM 874 C GLY A 55 -4.237 -0.900 -4.611 1.00 0.00 C ATOM 875 O GLY A 55 -3.256 -0.253 -4.243 1.00 0.00 O ATOM 0 H GLY A 55 -1.991 -2.061 -5.076 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -4.735 -2.408 -6.045 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.378 -3.028 -4.445 1.00 0.00 H new ATOM 879 N TRP A 56 -5.481 -0.438 -4.534 1.00 0.00 N ATOM 880 CA TRP A 56 -5.776 0.885 -3.994 1.00 0.00 C ATOM 881 C TRP A 56 -5.937 0.818 -2.478 1.00 0.00 C ATOM 882 O TRP A 56 -6.735 0.034 -1.964 1.00 0.00 O ATOM 883 CB TRP A 56 -7.050 1.446 -4.630 1.00 0.00 C ATOM 884 CG TRP A 56 -6.997 1.498 -6.126 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.131 0.446 -6.987 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.801 2.660 -6.941 1.00 0.00 C ATOM 887 NE1 TRP A 56 -7.028 0.882 -8.285 1.00 0.00 N ATOM 888 CE2 TRP A 56 -6.825 2.237 -8.284 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.608 4.017 -6.664 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.664 3.123 -9.345 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -6.447 4.895 -7.721 1.00 0.00 C ATOM 892 CH2 TRP A 56 -6.477 4.445 -9.046 1.00 0.00 C ATOM 0 H TRP A 56 -6.302 -0.961 -4.839 1.00 0.00 H new ATOM 0 HA TRP A 56 -4.942 1.547 -4.229 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -7.899 0.834 -4.325 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.227 2.450 -4.245 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -7.294 -0.579 -6.690 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -7.092 0.293 -9.115 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.585 4.373 -5.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.686 2.779 -10.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -6.296 5.945 -7.520 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -6.350 5.156 -9.849 1.00 0.00 H new ATOM 903 N VAL A 57 -5.179 1.646 -1.769 1.00 0.00 N ATOM 904 CA VAL A 57 -5.235 1.673 -0.312 1.00 0.00 C ATOM 905 C VAL A 57 -5.580 3.065 0.206 1.00 0.00 C ATOM 906 O VAL A 57 -5.553 4.042 -0.543 1.00 0.00 O ATOM 907 CB VAL A 57 -3.898 1.222 0.306 1.00 0.00 C ATOM 908 CG1 VAL A 57 -3.567 -0.196 -0.128 1.00 0.00 C ATOM 909 CG2 VAL A 57 -2.780 2.179 -0.080 1.00 0.00 C ATOM 0 H VAL A 57 -4.519 2.307 -2.179 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.020 0.978 -0.014 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.996 1.235 1.392 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.620 -0.501 0.317 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.357 -0.871 0.202 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.487 -0.235 -1.214 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.844 1.844 0.366 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.678 2.200 -1.165 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.016 3.180 0.282 1.00 0.00 H new ATOM 919 N SER A 58 -5.905 3.147 1.493 1.00 0.00 N ATOM 920 CA SER A 58 -6.257 4.417 2.117 1.00 0.00 C ATOM 921 C SER A 58 -5.054 5.015 2.850 1.00 0.00 C ATOM 922 O SER A 58 -4.535 4.410 3.789 1.00 0.00 O ATOM 923 CB SER A 58 -7.418 4.220 3.095 1.00 0.00 C ATOM 924 OG SER A 58 -8.568 3.729 2.430 1.00 0.00 O ATOM 0 H SER A 58 -5.932 2.347 2.125 1.00 0.00 H new ATOM 0 HA SER A 58 -6.563 5.109 1.333 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.122 3.523 3.879 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.652 5.167 3.582 1.00 0.00 H new ATOM 0 HG SER A 58 -9.294 3.610 3.077 1.00 0.00 H new ATOM 930 N PRO A 59 -4.594 6.213 2.436 1.00 0.00 N ATOM 931 CA PRO A 59 -3.447 6.876 3.069 1.00 0.00 C ATOM 932 C PRO A 59 -3.753 7.354 4.484 1.00 0.00 C ATOM 933 O PRO A 59 -2.872 7.859 5.182 1.00 0.00 O ATOM 934 CB PRO A 59 -3.175 8.072 2.153 1.00 0.00 C ATOM 935 CG PRO A 59 -4.478 8.347 1.490 1.00 0.00 C ATOM 936 CD PRO A 59 -5.145 7.011 1.323 1.00 0.00 C ATOM 0 HA PRO A 59 -2.600 6.198 3.176 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.831 8.936 2.722 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.400 7.842 1.422 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.090 9.016 2.094 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.331 8.833 0.526 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.230 7.093 1.386 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.914 6.565 0.356 1.00 0.00 H new ATOM 944 N ALA A 60 -5.004 7.191 4.906 1.00 0.00 N ATOM 945 CA ALA A 60 -5.419 7.609 6.240 1.00 0.00 C ATOM 946 C ALA A 60 -4.817 6.708 7.314 1.00 0.00 C ATOM 947 O ALA A 60 -4.925 6.990 8.507 1.00 0.00 O ATOM 948 CB ALA A 60 -6.938 7.616 6.344 1.00 0.00 C ATOM 0 H ALA A 60 -5.746 6.773 4.344 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.050 8.621 6.405 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.233 7.930 7.345 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.350 8.309 5.610 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.321 6.614 6.151 1.00 0.00 H new ATOM 954 N TYR A 61 -4.183 5.622 6.881 1.00 0.00 N ATOM 955 CA TYR A 61 -3.559 4.680 7.804 1.00 0.00 C ATOM 956 C TYR A 61 -2.100 4.446 7.430 1.00 0.00 C ATOM 957 O TYR A 61 -1.440 3.566 7.984 1.00 0.00 O ATOM 958 CB TYR A 61 -4.316 3.349 7.800 1.00 0.00 C ATOM 959 CG TYR A 61 -5.792 3.486 8.097 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.244 3.702 9.392 1.00 0.00 C ATOM 961 CD2 TYR A 61 -6.733 3.396 7.079 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.593 3.826 9.665 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.085 3.519 7.345 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.509 3.734 8.638 1.00 0.00 C ATOM 965 OH TYR A 61 -9.853 3.857 8.906 1.00 0.00 O ATOM 0 H TYR A 61 -4.088 5.373 5.896 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.599 5.109 8.805 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.193 2.875 6.826 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -3.867 2.684 8.537 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.530 3.774 10.199 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.404 3.227 6.064 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -7.928 3.994 10.678 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.805 3.447 6.543 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.362 3.769 8.073 1.00 0.00 H new ATOM 975 N LEU A 62 -1.602 5.242 6.489 1.00 0.00 N ATOM 976 CA LEU A 62 -0.221 5.123 6.033 1.00 0.00 C ATOM 977 C LEU A 62 0.635 6.273 6.557 1.00 0.00 C ATOM 978 O LEU A 62 0.176 7.411 6.653 1.00 0.00 O ATOM 979 CB LEU A 62 -0.174 5.090 4.501 1.00 0.00 C ATOM 980 CG LEU A 62 -0.319 3.701 3.869 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.571 2.999 4.377 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.354 3.810 2.352 1.00 0.00 C ATOM 0 H LEU A 62 -2.135 5.978 6.026 1.00 0.00 H new ATOM 0 HA LEU A 62 0.186 4.191 6.426 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.968 5.730 4.116 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.772 5.523 4.174 1.00 0.00 H new ATOM 0 HG LEU A 62 0.547 3.105 4.159 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.650 2.016 3.913 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.511 2.886 5.459 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.449 3.592 4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.457 2.815 1.918 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.201 4.427 2.051 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.571 4.266 1.999 1.00 0.00 H new ATOM 994 N ASP A 63 1.884 5.963 6.897 1.00 0.00 N ATOM 995 CA ASP A 63 2.815 6.963 7.409 1.00 0.00 C ATOM 996 C ASP A 63 3.974 7.172 6.440 1.00 0.00 C ATOM 997 O ASP A 63 4.378 6.248 5.733 1.00 0.00 O ATOM 998 CB ASP A 63 3.349 6.540 8.779 1.00 0.00 C ATOM 999 CG ASP A 63 2.245 6.376 9.805 1.00 0.00 C ATOM 1000 OD1 ASP A 63 1.833 7.392 10.403 1.00 0.00 O ATOM 1001 OD2 ASP A 63 1.793 5.230 10.013 1.00 0.00 O ATOM 0 H ASP A 63 2.275 5.023 6.826 1.00 0.00 H new ATOM 0 HA ASP A 63 2.277 7.905 7.513 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.891 5.600 8.680 1.00 0.00 H new ATOM 0 HB3 ASP A 63 4.063 7.284 9.133 1.00 0.00 H new ATOM 1006 N ARG A 64 4.508 8.390 6.413 1.00 0.00 N ATOM 1007 CA ARG A 64 5.614 8.724 5.527 1.00 0.00 C ATOM 1008 C ARG A 64 6.950 8.261 6.101 1.00 0.00 C ATOM 1009 O ARG A 64 7.326 8.639 7.211 1.00 0.00 O ATOM 1010 CB ARG A 64 5.639 10.232 5.283 1.00 0.00 C ATOM 1011 CG ARG A 64 6.919 10.738 4.640 1.00 0.00 C ATOM 1012 CD ARG A 64 7.127 10.153 3.251 1.00 0.00 C ATOM 1013 NE ARG A 64 8.243 10.789 2.554 1.00 0.00 N ATOM 1014 CZ ARG A 64 8.967 10.189 1.612 1.00 0.00 C ATOM 1015 NH1 ARG A 64 8.705 8.936 1.264 1.00 0.00 N ATOM 1016 NH2 ARG A 64 9.956 10.842 1.018 1.00 0.00 N ATOM 0 H ARG A 64 4.190 9.163 6.998 1.00 0.00 H new ATOM 0 HA ARG A 64 5.462 8.203 4.581 1.00 0.00 H new ATOM 0 HB2 ARG A 64 4.796 10.500 4.647 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.496 10.745 6.234 1.00 0.00 H new ATOM 0 HG2 ARG A 64 6.887 11.826 4.575 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.769 10.482 5.273 1.00 0.00 H new ATOM 0 HD2 ARG A 64 7.312 9.082 3.332 1.00 0.00 H new ATOM 0 HD3 ARG A 64 6.216 10.275 2.665 1.00 0.00 H new ATOM 0 HE ARG A 64 8.481 11.749 2.804 1.00 0.00 H new ATOM 0 HH11 ARG A 64 7.946 8.428 1.719 1.00 0.00 H new ATOM 0 HH12 ARG A 64 9.262 8.480 0.542 1.00 0.00 H new ATOM 0 HH21 ARG A 64 10.163 11.805 1.283 1.00 0.00 H new ATOM 0 HH22 ARG A 64 10.510 10.381 0.296 1.00 0.00 H new ATOM 1030 N ARG A 65 7.661 7.441 5.333 1.00 0.00 N ATOM 1031 CA ARG A 65 8.959 6.928 5.753 1.00 0.00 C ATOM 1032 C ARG A 65 9.914 6.823 4.567 1.00 0.00 C ATOM 1033 O ARG A 65 9.565 6.267 3.523 1.00 0.00 O ATOM 1034 CB ARG A 65 8.806 5.561 6.424 1.00 0.00 C ATOM 1035 CG ARG A 65 8.044 4.548 5.585 1.00 0.00 C ATOM 1036 CD ARG A 65 8.172 3.146 6.158 1.00 0.00 C ATOM 1037 NE ARG A 65 9.537 2.638 6.055 1.00 0.00 N ATOM 1038 CZ ARG A 65 10.235 2.180 7.089 1.00 0.00 C ATOM 1039 NH1 ARG A 65 9.700 2.164 8.302 1.00 0.00 N ATOM 1040 NH2 ARG A 65 11.473 1.737 6.910 1.00 0.00 N ATOM 0 H ARG A 65 7.358 7.117 4.414 1.00 0.00 H new ATOM 0 HA ARG A 65 9.379 7.630 6.474 1.00 0.00 H new ATOM 0 HB2 ARG A 65 9.796 5.163 6.647 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.292 5.690 7.377 1.00 0.00 H new ATOM 0 HG2 ARG A 65 6.992 4.829 5.539 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.423 4.561 4.563 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.865 3.152 7.204 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.494 2.475 5.630 1.00 0.00 H new ATOM 0 HE ARG A 65 9.980 2.634 5.136 1.00 0.00 H new ATOM 0 HH11 ARG A 65 8.749 2.504 8.444 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.239 1.812 9.093 1.00 0.00 H new ATOM 0 HH21 ARG A 65 11.889 1.748 5.979 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.009 1.386 7.704 1.00 0.00 H new ATOM 1054 N LEU A 66 11.116 7.365 4.731 1.00 0.00 N ATOM 1055 CA LEU A 66 12.124 7.330 3.677 1.00 0.00 C ATOM 1056 C LEU A 66 13.467 6.851 4.224 1.00 0.00 C ATOM 1057 O LEU A 66 14.117 7.544 5.006 1.00 0.00 O ATOM 1058 CB LEU A 66 12.275 8.711 3.023 1.00 0.00 C ATOM 1059 CG LEU A 66 12.638 9.862 3.968 1.00 0.00 C ATOM 1060 CD1 LEU A 66 13.190 11.040 3.180 1.00 0.00 C ATOM 1061 CD2 LEU A 66 11.427 10.294 4.784 1.00 0.00 C ATOM 0 H LEU A 66 11.417 7.835 5.585 1.00 0.00 H new ATOM 0 HA LEU A 66 11.791 6.623 2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.042 8.644 2.251 1.00 0.00 H new ATOM 0 HB3 LEU A 66 11.339 8.959 2.522 1.00 0.00 H new ATOM 0 HG LEU A 66 13.407 9.509 4.656 1.00 0.00 H new ATOM 0 HD11 LEU A 66 13.443 11.849 3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 66 14.084 10.729 2.639 1.00 0.00 H new ATOM 0 HD13 LEU A 66 12.439 11.387 2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 66 11.708 11.112 5.447 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.636 10.627 4.112 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.069 9.452 5.377 1.00 0.00 H new