USER MOD reduce.3.24.130724 H: found=0, std=0, add=494, rem=0, adj=9 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 115:sc= 0.152 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= 0 K(o=0,f=-0.52) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0.143 K(o=0.14,f=-3.3!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 SER OG : rot 82:sc= -0.635 USER MOD Single : A 54 GLN : amide:sc= -1.34 K(o=-1.3,f=-4.1!) 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 10.062 4.746 -5.057 1.00 0.00 N ATOM 23 CA PHE A 2 8.862 5.503 -4.720 1.00 0.00 C ATOM 24 C PHE A 2 8.725 5.665 -3.208 1.00 0.00 C ATOM 25 O PHE A 2 9.680 5.438 -2.464 1.00 0.00 O ATOM 26 CB PHE A 2 7.623 4.815 -5.295 1.00 0.00 C ATOM 27 CG PHE A 2 7.460 5.016 -6.776 1.00 0.00 C ATOM 28 CD1 PHE A 2 6.860 6.163 -7.269 1.00 0.00 C ATOM 29 CD2 PHE A 2 7.908 4.060 -7.672 1.00 0.00 C ATOM 30 CE1 PHE A 2 6.708 6.352 -8.629 1.00 0.00 C ATOM 31 CE2 PHE A 2 7.759 4.243 -9.034 1.00 0.00 C ATOM 32 CZ PHE A 2 7.158 5.391 -9.513 1.00 0.00 C ATOM 0 HA PHE A 2 8.951 6.496 -5.161 1.00 0.00 H new ATOM 0 HB2 PHE A 2 7.680 3.747 -5.085 1.00 0.00 H new ATOM 0 HB3 PHE A 2 6.737 5.193 -4.785 1.00 0.00 H new ATOM 0 HD1 PHE A 2 6.507 6.918 -6.582 1.00 0.00 H new ATOM 0 HD2 PHE A 2 8.379 3.161 -7.302 1.00 0.00 H new ATOM 0 HE1 PHE A 2 6.238 7.250 -9.001 1.00 0.00 H new ATOM 0 HE2 PHE A 2 8.112 3.490 -9.723 1.00 0.00 H new ATOM 0 HZ PHE A 2 7.040 5.537 -10.577 1.00 0.00 H new ATOM 42 N ASP A 3 7.536 6.057 -2.756 1.00 0.00 N ATOM 43 CA ASP A 3 7.291 6.264 -1.329 1.00 0.00 C ATOM 44 C ASP A 3 6.612 5.054 -0.690 1.00 0.00 C ATOM 45 O ASP A 3 5.426 4.812 -0.904 1.00 0.00 O ATOM 46 CB ASP A 3 6.428 7.509 -1.118 1.00 0.00 C ATOM 47 CG ASP A 3 7.066 8.758 -1.696 1.00 0.00 C ATOM 48 OD1 ASP A 3 7.829 9.426 -0.968 1.00 0.00 O ATOM 49 OD2 ASP A 3 6.800 9.067 -2.877 1.00 0.00 O ATOM 0 H ASP A 3 6.729 6.237 -3.354 1.00 0.00 H new ATOM 0 HA ASP A 3 8.259 6.402 -0.847 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.453 7.355 -1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.256 7.652 -0.051 1.00 0.00 H new ATOM 54 N ILE A 4 7.371 4.306 0.107 1.00 0.00 N ATOM 55 CA ILE A 4 6.845 3.129 0.786 1.00 0.00 C ATOM 56 C ILE A 4 6.169 3.502 2.102 1.00 0.00 C ATOM 57 O ILE A 4 6.809 4.025 3.016 1.00 0.00 O ATOM 58 CB ILE A 4 7.964 2.110 1.075 1.00 0.00 C ATOM 59 CG1 ILE A 4 8.767 1.820 -0.193 1.00 0.00 C ATOM 60 CG2 ILE A 4 7.372 0.828 1.638 1.00 0.00 C ATOM 61 CD1 ILE A 4 10.020 1.007 0.055 1.00 0.00 C ATOM 0 H ILE A 4 8.355 4.496 0.298 1.00 0.00 H new ATOM 0 HA ILE A 4 6.108 2.682 0.118 1.00 0.00 H new ATOM 0 HB ILE A 4 8.640 2.536 1.816 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.132 1.287 -0.901 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.044 2.764 -0.662 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.172 0.115 1.838 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.842 1.048 2.564 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.677 0.400 0.915 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.538 0.840 -0.889 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.675 1.548 0.738 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.750 0.047 0.495 1.00 0.00 H new ATOM 73 N TYR A 5 4.870 3.229 2.188 1.00 0.00 N ATOM 74 CA TYR A 5 4.097 3.525 3.389 1.00 0.00 C ATOM 75 C TYR A 5 4.008 2.295 4.288 1.00 0.00 C ATOM 76 O TYR A 5 3.591 1.223 3.847 1.00 0.00 O ATOM 77 CB TYR A 5 2.688 3.994 3.015 1.00 0.00 C ATOM 78 CG TYR A 5 2.660 5.289 2.234 1.00 0.00 C ATOM 79 CD1 TYR A 5 3.011 5.320 0.891 1.00 0.00 C ATOM 80 CD2 TYR A 5 2.281 6.479 2.841 1.00 0.00 C ATOM 81 CE1 TYR A 5 2.985 6.502 0.174 1.00 0.00 C ATOM 82 CE2 TYR A 5 2.254 7.664 2.132 1.00 0.00 C ATOM 83 CZ TYR A 5 2.606 7.670 0.799 1.00 0.00 C ATOM 84 OH TYR A 5 2.579 8.847 0.088 1.00 0.00 O ATOM 0 H TYR A 5 4.329 2.801 1.436 1.00 0.00 H new ATOM 0 HA TYR A 5 4.606 4.322 3.932 1.00 0.00 H new ATOM 0 HB2 TYR A 5 2.201 3.216 2.427 1.00 0.00 H new ATOM 0 HB3 TYR A 5 2.103 4.118 3.926 1.00 0.00 H new ATOM 0 HD1 TYR A 5 3.309 4.406 0.398 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.003 6.478 3.885 1.00 0.00 H new ATOM 0 HE1 TYR A 5 3.260 6.510 -0.870 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.959 8.581 2.619 1.00 0.00 H new ATOM 0 HH TYR A 5 1.657 9.173 0.030 1.00 0.00 H new ATOM 94 N VAL A 6 4.398 2.454 5.548 1.00 0.00 N ATOM 95 CA VAL A 6 4.360 1.353 6.502 1.00 0.00 C ATOM 96 C VAL A 6 2.979 1.228 7.139 1.00 0.00 C ATOM 97 O VAL A 6 2.385 2.223 7.560 1.00 0.00 O ATOM 98 CB VAL A 6 5.422 1.531 7.607 1.00 0.00 C ATOM 99 CG1 VAL A 6 5.234 2.860 8.325 1.00 0.00 C ATOM 100 CG2 VAL A 6 5.373 0.373 8.593 1.00 0.00 C ATOM 0 H VAL A 6 4.744 3.334 5.932 1.00 0.00 H new ATOM 0 HA VAL A 6 4.580 0.441 5.948 1.00 0.00 H new ATOM 0 HB VAL A 6 6.405 1.535 7.137 1.00 0.00 H new ATOM 0 HG11 VAL A 6 5.993 2.965 9.100 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.330 3.677 7.610 1.00 0.00 H new ATOM 0 HG13 VAL A 6 4.244 2.891 8.780 1.00 0.00 H new ATOM 0 HG21 VAL A 6 6.130 0.519 9.364 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.387 0.331 9.056 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.567 -0.562 8.067 1.00 0.00 H new ATOM 110 N VAL A 7 2.468 0.002 7.199 1.00 0.00 N ATOM 111 CA VAL A 7 1.157 -0.250 7.784 1.00 0.00 C ATOM 112 C VAL A 7 1.257 -0.413 9.295 1.00 0.00 C ATOM 113 O VAL A 7 2.001 -1.259 9.792 1.00 0.00 O ATOM 114 CB VAL A 7 0.502 -1.508 7.181 1.00 0.00 C ATOM 115 CG1 VAL A 7 -0.870 -1.746 7.797 1.00 0.00 C ATOM 116 CG2 VAL A 7 0.398 -1.382 5.669 1.00 0.00 C ATOM 0 H VAL A 7 2.942 -0.831 6.850 1.00 0.00 H new ATOM 0 HA VAL A 7 0.535 0.615 7.554 1.00 0.00 H new ATOM 0 HB VAL A 7 1.132 -2.367 7.411 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.316 -2.639 7.358 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.767 -1.884 8.873 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -1.511 -0.886 7.601 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.067 -2.279 5.260 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.209 -0.512 5.417 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.395 -1.264 5.244 1.00 0.00 H new ATOM 126 N THR A 8 0.499 0.403 10.022 1.00 0.00 N ATOM 127 CA THR A 8 0.502 0.352 11.478 1.00 0.00 C ATOM 128 C THR A 8 -0.918 0.266 12.026 1.00 0.00 C ATOM 129 O THR A 8 -1.149 0.478 13.217 1.00 0.00 O ATOM 130 CB THR A 8 1.199 1.588 12.079 1.00 0.00 C ATOM 131 OG1 THR A 8 0.496 2.778 11.705 1.00 0.00 O ATOM 132 CG2 THR A 8 2.643 1.676 11.609 1.00 0.00 C ATOM 0 H THR A 8 -0.124 1.106 9.626 1.00 0.00 H new ATOM 0 HA THR A 8 1.054 -0.543 11.765 1.00 0.00 H new ATOM 0 HB THR A 8 1.192 1.490 13.165 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.945 3.558 12.092 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.115 2.556 12.046 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.183 0.782 11.922 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.668 1.753 10.522 1.00 0.00 H new ATOM 140 N ALA A 9 -1.867 -0.050 11.150 1.00 0.00 N ATOM 141 CA ALA A 9 -3.264 -0.163 11.547 1.00 0.00 C ATOM 142 C ALA A 9 -3.879 -1.464 11.043 1.00 0.00 C ATOM 143 O ALA A 9 -5.098 -1.630 11.069 1.00 0.00 O ATOM 144 CB ALA A 9 -4.055 1.030 11.031 1.00 0.00 C ATOM 0 H ALA A 9 -1.693 -0.232 10.162 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.305 -0.173 12.636 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.098 0.934 11.334 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.640 1.949 11.445 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.995 1.063 9.943 1.00 0.00 H new ATOM 150 N ASP A 10 -3.023 -2.382 10.589 1.00 0.00 N ATOM 151 CA ASP A 10 -3.464 -3.681 10.075 1.00 0.00 C ATOM 152 C ASP A 10 -4.217 -3.530 8.754 1.00 0.00 C ATOM 153 O ASP A 10 -3.715 -3.920 7.699 1.00 0.00 O ATOM 154 CB ASP A 10 -4.342 -4.401 11.103 1.00 0.00 C ATOM 155 CG ASP A 10 -4.749 -5.788 10.645 1.00 0.00 C ATOM 156 OD1 ASP A 10 -3.975 -6.740 10.876 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.843 -5.921 10.057 1.00 0.00 O ATOM 0 H ASP A 10 -2.012 -2.248 10.567 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.573 -4.281 9.892 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.803 -4.477 12.047 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -5.236 -3.807 11.293 1.00 0.00 H new ATOM 162 N TYR A 11 -5.425 -2.973 8.823 1.00 0.00 N ATOM 163 CA TYR A 11 -6.255 -2.761 7.638 1.00 0.00 C ATOM 164 C TYR A 11 -6.676 -4.091 7.019 1.00 0.00 C ATOM 165 O TYR A 11 -6.028 -4.594 6.101 1.00 0.00 O ATOM 166 CB TYR A 11 -5.508 -1.909 6.606 1.00 0.00 C ATOM 167 CG TYR A 11 -6.365 -1.470 5.436 1.00 0.00 C ATOM 168 CD1 TYR A 11 -7.137 -0.318 5.512 1.00 0.00 C ATOM 169 CD2 TYR A 11 -6.399 -2.206 4.259 1.00 0.00 C ATOM 170 CE1 TYR A 11 -7.918 0.089 4.448 1.00 0.00 C ATOM 171 CE2 TYR A 11 -7.179 -1.806 3.189 1.00 0.00 C ATOM 172 CZ TYR A 11 -7.936 -0.658 3.289 1.00 0.00 C ATOM 173 OH TYR A 11 -8.715 -0.257 2.226 1.00 0.00 O ATOM 0 H TYR A 11 -5.853 -2.658 9.694 1.00 0.00 H new ATOM 0 HA TYR A 11 -7.155 -2.229 7.948 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.106 -1.025 7.101 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.658 -2.476 6.228 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -7.126 0.269 6.418 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.807 -3.105 4.178 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.512 0.988 4.523 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.195 -2.390 2.280 1.00 0.00 H new ATOM 0 HH TYR A 11 -8.613 -0.893 1.487 1.00 0.00 H new ATOM 183 N LEU A 12 -7.758 -4.662 7.542 1.00 0.00 N ATOM 184 CA LEU A 12 -8.274 -5.933 7.043 1.00 0.00 C ATOM 185 C LEU A 12 -9.688 -5.758 6.481 1.00 0.00 C ATOM 186 O LEU A 12 -10.638 -5.574 7.241 1.00 0.00 O ATOM 187 CB LEU A 12 -8.283 -6.976 8.165 1.00 0.00 C ATOM 188 CG LEU A 12 -8.149 -8.438 7.718 1.00 0.00 C ATOM 189 CD1 LEU A 12 -9.325 -8.851 6.843 1.00 0.00 C ATOM 190 CD2 LEU A 12 -6.835 -8.653 6.983 1.00 0.00 C ATOM 0 H LEU A 12 -8.295 -4.264 8.312 1.00 0.00 H new ATOM 0 HA LEU A 12 -7.621 -6.278 6.241 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -7.468 -6.750 8.852 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.212 -6.871 8.726 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.154 -9.066 8.609 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.205 -9.891 6.540 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.253 -8.741 7.405 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.360 -8.217 5.957 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.757 -9.695 6.674 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -6.801 -8.010 6.104 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -6.004 -8.408 7.644 1.00 0.00 H new ATOM 202 N PRO A 13 -9.849 -5.810 5.143 1.00 0.00 N ATOM 203 CA PRO A 13 -11.162 -5.658 4.503 1.00 0.00 C ATOM 204 C PRO A 13 -12.158 -6.717 4.964 1.00 0.00 C ATOM 205 O PRO A 13 -11.813 -7.890 5.097 1.00 0.00 O ATOM 206 CB PRO A 13 -10.863 -5.832 3.011 1.00 0.00 C ATOM 207 CG PRO A 13 -9.410 -5.536 2.874 1.00 0.00 C ATOM 208 CD PRO A 13 -8.778 -6.010 4.152 1.00 0.00 C ATOM 0 HA PRO A 13 -11.620 -4.701 4.751 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.093 -6.844 2.677 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.463 -5.153 2.406 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -8.985 -6.051 2.012 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.240 -4.470 2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.476 -7.055 4.090 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.886 -5.434 4.399 1.00 0.00 H new ATOM 216 N LEU A 14 -13.395 -6.293 5.207 1.00 0.00 N ATOM 217 CA LEU A 14 -14.442 -7.209 5.642 1.00 0.00 C ATOM 218 C LEU A 14 -15.313 -7.622 4.462 1.00 0.00 C ATOM 219 O LEU A 14 -16.239 -6.906 4.079 1.00 0.00 O ATOM 220 CB LEU A 14 -15.307 -6.561 6.727 1.00 0.00 C ATOM 221 CG LEU A 14 -14.566 -6.169 8.009 1.00 0.00 C ATOM 222 CD1 LEU A 14 -15.488 -5.401 8.942 1.00 0.00 C ATOM 223 CD2 LEU A 14 -14.012 -7.403 8.707 1.00 0.00 C ATOM 0 H LEU A 14 -13.695 -5.323 5.110 1.00 0.00 H new ATOM 0 HA LEU A 14 -13.966 -8.098 6.057 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -15.775 -5.669 6.311 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -16.110 -7.250 6.988 1.00 0.00 H new ATOM 0 HG LEU A 14 -13.731 -5.523 7.738 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -14.946 -5.130 9.848 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -15.838 -4.496 8.444 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -16.343 -6.025 9.204 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.489 -7.103 9.615 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.831 -8.074 8.965 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -13.318 -7.917 8.042 1.00 0.00 H new ATOM 235 N GLY A 15 -15.004 -8.777 3.884 1.00 0.00 N ATOM 236 CA GLY A 15 -15.762 -9.268 2.749 1.00 0.00 C ATOM 237 C GLY A 15 -14.994 -9.143 1.449 1.00 0.00 C ATOM 238 O GLY A 15 -13.794 -8.865 1.456 1.00 0.00 O ATOM 0 H GLY A 15 -14.240 -9.383 4.182 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -16.025 -10.313 2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -16.697 -8.713 2.671 1.00 0.00 H new ATOM 242 N ALA A 16 -15.682 -9.349 0.330 1.00 0.00 N ATOM 243 CA ALA A 16 -15.052 -9.254 -0.980 1.00 0.00 C ATOM 244 C ALA A 16 -15.317 -7.894 -1.617 1.00 0.00 C ATOM 245 O ALA A 16 -16.412 -7.637 -2.119 1.00 0.00 O ATOM 246 CB ALA A 16 -15.548 -10.370 -1.888 1.00 0.00 C ATOM 0 H ALA A 16 -16.675 -9.582 0.305 1.00 0.00 H new ATOM 0 HA ALA A 16 -13.976 -9.362 -0.847 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -15.068 -10.286 -2.863 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -15.303 -11.335 -1.445 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -16.628 -10.289 -2.007 1.00 0.00 H new ATOM 252 N GLU A 17 -14.312 -7.025 -1.588 1.00 0.00 N ATOM 253 CA GLU A 17 -14.440 -5.692 -2.166 1.00 0.00 C ATOM 254 C GLU A 17 -13.799 -5.636 -3.550 1.00 0.00 C ATOM 255 O GLU A 17 -12.831 -6.345 -3.827 1.00 0.00 O ATOM 256 CB GLU A 17 -13.803 -4.645 -1.248 1.00 0.00 C ATOM 257 CG GLU A 17 -14.597 -4.375 0.021 1.00 0.00 C ATOM 258 CD GLU A 17 -14.722 -5.600 0.907 1.00 0.00 C ATOM 259 OE1 GLU A 17 -13.748 -5.917 1.621 1.00 0.00 O ATOM 260 OE2 GLU A 17 -15.793 -6.241 0.886 1.00 0.00 O ATOM 0 H GLU A 17 -13.402 -7.219 -1.171 1.00 0.00 H new ATOM 0 HA GLU A 17 -15.502 -5.470 -2.268 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.801 -4.977 -0.975 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.690 -3.712 -1.800 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -14.116 -3.574 0.582 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -15.593 -4.023 -0.247 1.00 0.00 H new ATOM 267 N GLN A 18 -14.349 -4.789 -4.414 1.00 0.00 N ATOM 268 CA GLN A 18 -13.840 -4.638 -5.774 1.00 0.00 C ATOM 269 C GLN A 18 -12.547 -3.826 -5.790 1.00 0.00 C ATOM 270 O GLN A 18 -12.370 -2.913 -4.983 1.00 0.00 O ATOM 271 CB GLN A 18 -14.893 -3.960 -6.654 1.00 0.00 C ATOM 272 CG GLN A 18 -14.449 -3.758 -8.094 1.00 0.00 C ATOM 273 CD GLN A 18 -15.481 -3.019 -8.923 1.00 0.00 C ATOM 274 OE1 GLN A 18 -16.683 -3.128 -8.679 1.00 0.00 O ATOM 275 NE2 GLN A 18 -15.016 -2.258 -9.907 1.00 0.00 N ATOM 0 H GLN A 18 -15.149 -4.195 -4.196 1.00 0.00 H new ATOM 0 HA GLN A 18 -13.624 -5.631 -6.168 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -15.803 -4.560 -6.645 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -15.146 -2.992 -6.222 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -13.512 -3.202 -8.107 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -14.250 -4.728 -8.549 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -14.012 -2.197 -10.074 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -15.663 -1.734 -10.496 1.00 0.00 H new ATOM 284 N ASP A 19 -11.652 -4.174 -6.717 1.00 0.00 N ATOM 285 CA ASP A 19 -10.364 -3.491 -6.865 1.00 0.00 C ATOM 286 C ASP A 19 -9.708 -3.235 -5.511 1.00 0.00 C ATOM 287 O ASP A 19 -8.973 -2.263 -5.339 1.00 0.00 O ATOM 288 CB ASP A 19 -10.537 -2.173 -7.628 1.00 0.00 C ATOM 289 CG ASP A 19 -11.354 -1.150 -6.861 1.00 0.00 C ATOM 290 OD1 ASP A 19 -10.760 -0.392 -6.066 1.00 0.00 O ATOM 291 OD2 ASP A 19 -12.586 -1.105 -7.058 1.00 0.00 O ATOM 0 H ASP A 19 -11.798 -4.933 -7.383 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.708 -4.147 -7.438 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.555 -1.755 -7.848 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -11.020 -2.373 -8.584 1.00 0.00 H new ATOM 296 N ALA A 20 -9.968 -4.123 -4.556 1.00 0.00 N ATOM 297 CA ALA A 20 -9.407 -3.995 -3.217 1.00 0.00 C ATOM 298 C ALA A 20 -8.215 -4.927 -3.028 1.00 0.00 C ATOM 299 O ALA A 20 -7.980 -5.823 -3.839 1.00 0.00 O ATOM 300 CB ALA A 20 -10.474 -4.287 -2.173 1.00 0.00 C ATOM 0 H ALA A 20 -10.565 -4.940 -4.686 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.057 -2.970 -3.092 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.044 -4.189 -1.176 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.296 -3.580 -2.285 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.847 -5.302 -2.308 1.00 0.00 H new ATOM 306 N ILE A 21 -7.465 -4.708 -1.953 1.00 0.00 N ATOM 307 CA ILE A 21 -6.299 -5.528 -1.654 1.00 0.00 C ATOM 308 C ILE A 21 -6.150 -5.737 -0.149 1.00 0.00 C ATOM 309 O ILE A 21 -6.418 -4.834 0.643 1.00 0.00 O ATOM 310 CB ILE A 21 -5.005 -4.897 -2.209 1.00 0.00 C ATOM 311 CG1 ILE A 21 -3.803 -5.800 -1.918 1.00 0.00 C ATOM 312 CG2 ILE A 21 -4.796 -3.511 -1.617 1.00 0.00 C ATOM 313 CD1 ILE A 21 -2.522 -5.346 -2.586 1.00 0.00 C ATOM 0 H ILE A 21 -7.645 -3.968 -1.274 1.00 0.00 H new ATOM 0 HA ILE A 21 -6.456 -6.491 -2.139 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.101 -4.796 -3.290 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.645 -5.842 -0.840 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.034 -6.813 -2.246 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -3.879 -3.079 -2.018 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.641 -2.874 -1.876 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.717 -3.587 -0.532 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -1.716 -6.035 -2.333 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.661 -5.331 -3.667 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.266 -4.345 -2.239 1.00 0.00 H new ATOM 325 N THR A 22 -5.726 -6.936 0.239 1.00 0.00 N ATOM 326 CA THR A 22 -5.544 -7.266 1.646 1.00 0.00 C ATOM 327 C THR A 22 -4.140 -6.906 2.119 1.00 0.00 C ATOM 328 O THR A 22 -3.168 -7.048 1.376 1.00 0.00 O ATOM 329 CB THR A 22 -5.795 -8.761 1.912 1.00 0.00 C ATOM 330 OG1 THR A 22 -4.883 -9.556 1.144 1.00 0.00 O ATOM 331 CG2 THR A 22 -7.225 -9.138 1.558 1.00 0.00 C ATOM 0 H THR A 22 -5.502 -7.696 -0.404 1.00 0.00 H new ATOM 0 HA THR A 22 -6.274 -6.679 2.203 1.00 0.00 H new ATOM 0 HB THR A 22 -5.636 -8.951 2.973 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.048 -10.506 1.320 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.381 -10.199 1.754 1.00 0.00 H new ATOM 0 HG22 THR A 22 -7.916 -8.552 2.164 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.404 -8.934 0.502 1.00 0.00 H new ATOM 339 N LEU A 23 -4.041 -6.440 3.360 1.00 0.00 N ATOM 340 CA LEU A 23 -2.757 -6.058 3.936 1.00 0.00 C ATOM 341 C LEU A 23 -2.618 -6.587 5.360 1.00 0.00 C ATOM 342 O LEU A 23 -3.588 -7.058 5.955 1.00 0.00 O ATOM 343 CB LEU A 23 -2.603 -4.535 3.932 1.00 0.00 C ATOM 344 CG LEU A 23 -2.588 -3.885 2.547 1.00 0.00 C ATOM 345 CD1 LEU A 23 -2.542 -2.371 2.673 1.00 0.00 C ATOM 346 CD2 LEU A 23 -1.404 -4.388 1.734 1.00 0.00 C ATOM 0 H LEU A 23 -4.836 -6.318 3.987 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.970 -6.499 3.324 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.419 -4.102 4.510 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.677 -4.278 4.446 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.505 -4.161 2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.532 -1.923 1.679 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.420 -2.024 3.218 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.641 -2.078 3.212 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -1.410 -3.915 0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -0.477 -4.141 2.251 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -1.477 -5.469 1.616 1.00 0.00 H new ATOM 358 N ARG A 24 -1.407 -6.503 5.899 1.00 0.00 N ATOM 359 CA ARG A 24 -1.136 -6.969 7.254 1.00 0.00 C ATOM 360 C ARG A 24 -0.308 -5.946 8.021 1.00 0.00 C ATOM 361 O ARG A 24 0.586 -5.310 7.460 1.00 0.00 O ATOM 362 CB ARG A 24 -0.404 -8.312 7.219 1.00 0.00 C ATOM 363 CG ARG A 24 -1.236 -9.445 6.645 1.00 0.00 C ATOM 364 CD ARG A 24 -0.461 -10.753 6.631 1.00 0.00 C ATOM 365 NE ARG A 24 0.012 -11.124 7.962 1.00 0.00 N ATOM 366 CZ ARG A 24 0.858 -12.124 8.193 1.00 0.00 C ATOM 367 NH1 ARG A 24 1.316 -12.855 7.186 1.00 0.00 N ATOM 368 NH2 ARG A 24 1.245 -12.394 9.432 1.00 0.00 N ATOM 0 H ARG A 24 -0.596 -6.116 5.417 1.00 0.00 H new ATOM 0 HA ARG A 24 -2.090 -7.098 7.766 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.505 -8.205 6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.097 -8.575 8.231 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.145 -9.566 7.235 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.545 -9.193 5.631 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.097 -11.547 6.238 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.390 -10.663 5.956 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.326 -10.586 8.760 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.020 -12.651 6.232 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.965 -13.621 7.366 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.894 -11.835 10.209 1.00 0.00 H new ATOM 0 HH22 ARG A 24 1.894 -13.161 9.608 1.00 0.00 H new ATOM 382 N GLU A 25 -0.611 -5.791 9.306 1.00 0.00 N ATOM 383 CA GLU A 25 0.105 -4.845 10.152 1.00 0.00 C ATOM 384 C GLU A 25 1.589 -5.196 10.212 1.00 0.00 C ATOM 385 O GLU A 25 1.989 -6.136 10.900 1.00 0.00 O ATOM 386 CB GLU A 25 -0.496 -4.837 11.562 1.00 0.00 C ATOM 387 CG GLU A 25 -0.008 -3.691 12.436 1.00 0.00 C ATOM 388 CD GLU A 25 1.418 -3.878 12.916 1.00 0.00 C ATOM 389 OE1 GLU A 25 1.627 -4.657 13.869 1.00 0.00 O ATOM 390 OE2 GLU A 25 2.327 -3.246 12.337 1.00 0.00 O ATOM 0 H GLU A 25 -1.348 -6.309 9.784 1.00 0.00 H new ATOM 0 HA GLU A 25 0.004 -3.849 9.721 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.582 -4.783 11.483 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.259 -5.781 12.052 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.078 -2.759 11.876 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.666 -3.594 13.299 1.00 0.00 H new ATOM 397 N GLY A 26 2.398 -4.433 9.485 1.00 0.00 N ATOM 398 CA GLY A 26 3.830 -4.675 9.460 1.00 0.00 C ATOM 399 C GLY A 26 4.355 -4.864 8.051 1.00 0.00 C ATOM 400 O GLY A 26 5.479 -5.326 7.856 1.00 0.00 O ATOM 0 H GLY A 26 2.087 -3.649 8.911 1.00 0.00 H new ATOM 0 HA2 GLY A 26 4.346 -3.837 9.929 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.057 -5.561 10.052 1.00 0.00 H new ATOM 404 N GLN A 27 3.536 -4.504 7.068 1.00 0.00 N ATOM 405 CA GLN A 27 3.908 -4.631 5.671 1.00 0.00 C ATOM 406 C GLN A 27 4.345 -3.289 5.094 1.00 0.00 C ATOM 407 O GLN A 27 3.950 -2.231 5.583 1.00 0.00 O ATOM 408 CB GLN A 27 2.722 -5.171 4.882 1.00 0.00 C ATOM 409 CG GLN A 27 2.946 -6.564 4.327 1.00 0.00 C ATOM 410 CD GLN A 27 1.791 -7.042 3.466 1.00 0.00 C ATOM 411 OE1 GLN A 27 0.638 -6.680 3.699 1.00 0.00 O ATOM 412 NE2 GLN A 27 2.097 -7.856 2.462 1.00 0.00 N ATOM 0 H GLN A 27 2.604 -4.119 7.220 1.00 0.00 H new ATOM 0 HA GLN A 27 4.749 -5.320 5.597 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.843 -5.183 5.526 1.00 0.00 H new ATOM 0 HB3 GLN A 27 2.505 -4.491 4.058 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.862 -6.573 3.737 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.092 -7.261 5.152 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.067 -8.130 2.305 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.362 -8.207 1.848 1.00 0.00 H new ATOM 421 N TYR A 28 5.161 -3.345 4.047 1.00 0.00 N ATOM 422 CA TYR A 28 5.658 -2.141 3.390 1.00 0.00 C ATOM 423 C TYR A 28 5.295 -2.159 1.909 1.00 0.00 C ATOM 424 O TYR A 28 5.393 -3.197 1.254 1.00 0.00 O ATOM 425 CB TYR A 28 7.175 -2.041 3.563 1.00 0.00 C ATOM 426 CG TYR A 28 7.641 -2.310 4.977 1.00 0.00 C ATOM 427 CD1 TYR A 28 7.695 -1.289 5.918 1.00 0.00 C ATOM 428 CD2 TYR A 28 8.021 -3.586 5.371 1.00 0.00 C ATOM 429 CE1 TYR A 28 8.116 -1.534 7.211 1.00 0.00 C ATOM 430 CE2 TYR A 28 8.444 -3.838 6.662 1.00 0.00 C ATOM 431 CZ TYR A 28 8.490 -2.809 7.579 1.00 0.00 C ATOM 432 OH TYR A 28 8.909 -3.056 8.866 1.00 0.00 O ATOM 0 H TYR A 28 5.494 -4.216 3.633 1.00 0.00 H new ATOM 0 HA TYR A 28 5.192 -1.270 3.850 1.00 0.00 H new ATOM 0 HB2 TYR A 28 7.657 -2.750 2.889 1.00 0.00 H new ATOM 0 HB3 TYR A 28 7.502 -1.045 3.265 1.00 0.00 H new ATOM 0 HD1 TYR A 28 7.403 -0.289 5.634 1.00 0.00 H new ATOM 0 HD2 TYR A 28 7.985 -4.395 4.656 1.00 0.00 H new ATOM 0 HE1 TYR A 28 8.152 -0.730 7.931 1.00 0.00 H new ATOM 0 HE2 TYR A 28 8.737 -4.836 6.952 1.00 0.00 H new ATOM 0 HH TYR A 28 9.135 -4.005 8.960 1.00 0.00 H new ATOM 442 N VAL A 29 4.874 -1.012 1.379 1.00 0.00 N ATOM 443 CA VAL A 29 4.491 -0.926 -0.026 1.00 0.00 C ATOM 444 C VAL A 29 4.636 0.492 -0.581 1.00 0.00 C ATOM 445 O VAL A 29 4.053 1.440 -0.057 1.00 0.00 O ATOM 446 CB VAL A 29 3.033 -1.396 -0.224 1.00 0.00 C ATOM 447 CG1 VAL A 29 2.114 -0.730 0.791 1.00 0.00 C ATOM 448 CG2 VAL A 29 2.560 -1.110 -1.641 1.00 0.00 C ATOM 0 H VAL A 29 4.790 -0.137 1.897 1.00 0.00 H new ATOM 0 HA VAL A 29 5.171 -1.579 -0.573 1.00 0.00 H new ATOM 0 HB VAL A 29 2.999 -2.474 -0.065 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.091 -1.073 0.636 1.00 0.00 H new ATOM 0 HG12 VAL A 29 2.436 -0.991 1.799 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.157 0.352 0.665 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.531 -1.450 -1.757 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.612 -0.038 -1.833 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.198 -1.637 -2.351 1.00 0.00 H new ATOM 458 N GLU A 30 5.415 0.621 -1.653 1.00 0.00 N ATOM 459 CA GLU A 30 5.623 1.906 -2.312 1.00 0.00 C ATOM 460 C GLU A 30 4.399 2.294 -3.137 1.00 0.00 C ATOM 461 O GLU A 30 3.643 1.433 -3.586 1.00 0.00 O ATOM 462 CB GLU A 30 6.856 1.844 -3.212 1.00 0.00 C ATOM 463 CG GLU A 30 6.817 0.702 -4.215 1.00 0.00 C ATOM 464 CD GLU A 30 8.068 0.629 -5.069 1.00 0.00 C ATOM 465 OE1 GLU A 30 9.054 0.005 -4.625 1.00 0.00 O ATOM 466 OE2 GLU A 30 8.061 1.198 -6.181 1.00 0.00 O ATOM 0 H GLU A 30 5.915 -0.156 -2.085 1.00 0.00 H new ATOM 0 HA GLU A 30 5.779 2.663 -1.543 1.00 0.00 H new ATOM 0 HB2 GLU A 30 6.951 2.787 -3.750 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.745 1.741 -2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.691 -0.240 -3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.947 0.821 -4.861 1.00 0.00 H new ATOM 473 N VAL A 31 4.212 3.595 -3.331 1.00 0.00 N ATOM 474 CA VAL A 31 3.080 4.099 -4.097 1.00 0.00 C ATOM 475 C VAL A 31 3.447 4.292 -5.565 1.00 0.00 C ATOM 476 O VAL A 31 4.507 4.831 -5.885 1.00 0.00 O ATOM 477 CB VAL A 31 2.568 5.437 -3.523 1.00 0.00 C ATOM 478 CG1 VAL A 31 3.674 6.482 -3.523 1.00 0.00 C ATOM 479 CG2 VAL A 31 1.359 5.929 -4.305 1.00 0.00 C ATOM 0 H VAL A 31 4.831 4.320 -2.968 1.00 0.00 H new ATOM 0 HA VAL A 31 2.289 3.353 -4.023 1.00 0.00 H new ATOM 0 HB VAL A 31 2.260 5.270 -2.491 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.291 7.417 -3.114 1.00 0.00 H new ATOM 0 HG12 VAL A 31 4.505 6.132 -2.911 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.019 6.647 -4.544 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.013 6.873 -3.884 1.00 0.00 H new ATOM 0 HG22 VAL A 31 1.636 6.076 -5.349 1.00 0.00 H new ATOM 0 HG23 VAL A 31 0.560 5.190 -4.243 1.00 0.00 H new ATOM 489 N LEU A 32 2.563 3.841 -6.453 1.00 0.00 N ATOM 490 CA LEU A 32 2.781 3.969 -7.890 1.00 0.00 C ATOM 491 C LEU A 32 2.314 5.333 -8.386 1.00 0.00 C ATOM 492 O LEU A 32 3.122 6.168 -8.795 1.00 0.00 O ATOM 493 CB LEU A 32 2.031 2.868 -8.650 1.00 0.00 C ATOM 494 CG LEU A 32 2.548 1.442 -8.443 1.00 0.00 C ATOM 495 CD1 LEU A 32 1.741 0.466 -9.283 1.00 0.00 C ATOM 496 CD2 LEU A 32 4.027 1.341 -8.790 1.00 0.00 C ATOM 0 H LEU A 32 1.687 3.383 -6.200 1.00 0.00 H new ATOM 0 HA LEU A 32 3.850 3.868 -8.076 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.982 2.900 -8.355 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.070 3.097 -9.715 1.00 0.00 H new ATOM 0 HG LEU A 32 2.430 1.186 -7.390 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.117 -0.545 -9.128 1.00 0.00 H new ATOM 0 HD12 LEU A 32 0.693 0.512 -8.988 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.833 0.730 -10.337 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.368 0.318 -8.634 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.176 1.618 -9.834 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.597 2.015 -8.151 1.00 0.00 H new ATOM 508 N ASP A 33 1.002 5.552 -8.347 1.00 0.00 N ATOM 509 CA ASP A 33 0.416 6.810 -8.797 1.00 0.00 C ATOM 510 C ASP A 33 -0.177 7.589 -7.626 1.00 0.00 C ATOM 511 O ASP A 33 -0.514 7.013 -6.591 1.00 0.00 O ATOM 512 CB ASP A 33 -0.665 6.541 -9.845 1.00 0.00 C ATOM 513 CG ASP A 33 -1.209 7.817 -10.455 1.00 0.00 C ATOM 514 OD1 ASP A 33 -0.651 8.272 -11.476 1.00 0.00 O ATOM 515 OD2 ASP A 33 -2.194 8.361 -9.914 1.00 0.00 O ATOM 0 H ASP A 33 0.323 4.871 -8.007 1.00 0.00 H new ATOM 0 HA ASP A 33 1.208 7.412 -9.243 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.254 5.911 -10.634 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.482 5.984 -9.386 1.00 0.00 H new ATOM 520 N ALA A 34 -0.303 8.902 -7.800 1.00 0.00 N ATOM 521 CA ALA A 34 -0.858 9.763 -6.762 1.00 0.00 C ATOM 522 C ALA A 34 -1.492 11.012 -7.366 1.00 0.00 C ATOM 523 O ALA A 34 -0.812 11.822 -7.996 1.00 0.00 O ATOM 524 CB ALA A 34 0.224 10.148 -5.763 1.00 0.00 C ATOM 0 H ALA A 34 -0.028 9.392 -8.651 1.00 0.00 H new ATOM 0 HA ALA A 34 -1.638 9.208 -6.241 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -0.203 10.791 -4.993 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.629 9.248 -5.300 1.00 0.00 H new ATOM 0 HB3 ALA A 34 1.022 10.681 -6.279 1.00 0.00 H new ATOM 530 N ALA A 35 -2.800 11.162 -7.169 1.00 0.00 N ATOM 531 CA ALA A 35 -3.525 12.313 -7.697 1.00 0.00 C ATOM 532 C ALA A 35 -4.813 12.564 -6.915 1.00 0.00 C ATOM 533 O ALA A 35 -5.381 13.655 -6.975 1.00 0.00 O ATOM 534 CB ALA A 35 -3.837 12.107 -9.172 1.00 0.00 C ATOM 0 H ALA A 35 -3.378 10.502 -6.649 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.888 13.191 -7.587 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.378 12.973 -9.554 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.907 11.987 -9.727 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.450 11.214 -9.293 1.00 0.00 H new ATOM 540 N HIS A 36 -5.267 11.550 -6.185 1.00 0.00 N ATOM 541 CA HIS A 36 -6.489 11.664 -5.394 1.00 0.00 C ATOM 542 C HIS A 36 -6.197 11.492 -3.902 1.00 0.00 C ATOM 543 O HIS A 36 -5.820 10.405 -3.465 1.00 0.00 O ATOM 544 CB HIS A 36 -7.510 10.618 -5.844 1.00 0.00 C ATOM 545 CG HIS A 36 -8.062 10.868 -7.212 1.00 0.00 C ATOM 546 ND1 HIS A 36 -9.292 11.452 -7.432 1.00 0.00 N ATOM 547 CD2 HIS A 36 -7.546 10.609 -8.438 1.00 0.00 C ATOM 548 CE1 HIS A 36 -9.510 11.540 -8.731 1.00 0.00 C ATOM 549 NE2 HIS A 36 -8.466 11.037 -9.364 1.00 0.00 N ATOM 0 H HIS A 36 -4.808 10.641 -6.124 1.00 0.00 H new ATOM 0 HA HIS A 36 -6.900 12.661 -5.553 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -7.042 9.634 -5.825 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -8.332 10.594 -5.129 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -6.590 10.152 -8.648 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -10.392 11.953 -9.197 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -8.360 10.976 -10.377 1.00 0.00 H new ATOM 558 N PRO A 37 -6.370 12.561 -3.097 1.00 0.00 N ATOM 559 CA PRO A 37 -6.124 12.511 -1.648 1.00 0.00 C ATOM 560 C PRO A 37 -6.891 11.381 -0.966 1.00 0.00 C ATOM 561 O PRO A 37 -6.501 10.911 0.104 1.00 0.00 O ATOM 562 CB PRO A 37 -6.637 13.869 -1.166 1.00 0.00 C ATOM 563 CG PRO A 37 -6.473 14.754 -2.332 1.00 0.00 C ATOM 564 CD PRO A 37 -6.806 13.907 -3.525 1.00 0.00 C ATOM 0 HA PRO A 37 -5.076 12.322 -1.415 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.680 13.812 -0.853 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.066 14.229 -0.310 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.135 15.617 -2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.454 15.137 -2.394 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -7.871 13.934 -3.756 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -6.277 14.239 -4.418 1.00 0.00 H new ATOM 572 N LEU A 38 -7.982 10.951 -1.592 1.00 0.00 N ATOM 573 CA LEU A 38 -8.806 9.876 -1.048 1.00 0.00 C ATOM 574 C LEU A 38 -7.992 8.593 -0.901 1.00 0.00 C ATOM 575 O LEU A 38 -7.700 8.156 0.212 1.00 0.00 O ATOM 576 CB LEU A 38 -10.019 9.631 -1.952 1.00 0.00 C ATOM 577 CG LEU A 38 -11.225 8.968 -1.276 1.00 0.00 C ATOM 578 CD1 LEU A 38 -12.453 9.065 -2.166 1.00 0.00 C ATOM 579 CD2 LEU A 38 -10.927 7.512 -0.944 1.00 0.00 C ATOM 0 H LEU A 38 -8.317 11.331 -2.478 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.155 10.177 -0.060 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -10.338 10.586 -2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -9.706 9.007 -2.789 1.00 0.00 H new ATOM 0 HG LEU A 38 -11.426 9.498 -0.345 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -13.300 8.589 -1.671 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -12.684 10.113 -2.354 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -12.257 8.562 -3.113 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -11.797 7.063 -0.465 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -10.697 6.970 -1.861 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -10.074 7.460 -0.268 1.00 0.00 H new ATOM 591 N ARG A 39 -7.631 7.994 -2.032 1.00 0.00 N ATOM 592 CA ARG A 39 -6.851 6.762 -2.033 1.00 0.00 C ATOM 593 C ARG A 39 -5.871 6.740 -3.203 1.00 0.00 C ATOM 594 O ARG A 39 -6.259 6.940 -4.353 1.00 0.00 O ATOM 595 CB ARG A 39 -7.780 5.546 -2.100 1.00 0.00 C ATOM 596 CG ARG A 39 -8.741 5.574 -3.279 1.00 0.00 C ATOM 597 CD ARG A 39 -9.683 4.382 -3.259 1.00 0.00 C ATOM 598 NE ARG A 39 -10.481 4.335 -2.036 1.00 0.00 N ATOM 599 CZ ARG A 39 -11.712 3.836 -1.978 1.00 0.00 C ATOM 600 NH1 ARG A 39 -12.290 3.355 -3.071 1.00 0.00 N ATOM 601 NH2 ARG A 39 -12.367 3.819 -0.825 1.00 0.00 N ATOM 0 H ARG A 39 -7.867 8.343 -2.961 1.00 0.00 H new ATOM 0 HA ARG A 39 -6.279 6.720 -1.106 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.175 4.641 -2.157 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.355 5.488 -1.176 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -9.320 6.497 -3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -8.175 5.576 -4.211 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.346 4.429 -4.123 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.106 3.462 -3.351 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.071 4.706 -1.179 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -11.790 3.367 -3.960 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -13.235 2.973 -3.022 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -11.926 4.189 0.017 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -13.311 3.436 -0.781 1.00 0.00 H new ATOM 615 N TRP A 40 -4.599 6.501 -2.900 1.00 0.00 N ATOM 616 CA TRP A 40 -3.565 6.457 -3.928 1.00 0.00 C ATOM 617 C TRP A 40 -3.311 5.027 -4.394 1.00 0.00 C ATOM 618 O TRP A 40 -3.527 4.070 -3.650 1.00 0.00 O ATOM 619 CB TRP A 40 -2.262 7.068 -3.406 1.00 0.00 C ATOM 620 CG TRP A 40 -2.358 8.536 -3.117 1.00 0.00 C ATOM 621 CD1 TRP A 40 -2.933 9.493 -3.904 1.00 0.00 C ATOM 622 CD2 TRP A 40 -1.852 9.217 -1.963 1.00 0.00 C ATOM 623 NE1 TRP A 40 -2.820 10.726 -3.308 1.00 0.00 N ATOM 624 CE2 TRP A 40 -2.160 10.582 -2.115 1.00 0.00 C ATOM 625 CE3 TRP A 40 -1.173 8.803 -0.813 1.00 0.00 C ATOM 626 CZ2 TRP A 40 -1.809 11.535 -1.162 1.00 0.00 C ATOM 627 CZ3 TRP A 40 -0.825 9.751 0.132 1.00 0.00 C ATOM 628 CH2 TRP A 40 -1.144 11.102 -0.047 1.00 0.00 C ATOM 0 H TRP A 40 -4.260 6.335 -1.952 1.00 0.00 H new ATOM 0 HA TRP A 40 -3.920 7.040 -4.778 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.965 6.546 -2.496 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.474 6.902 -4.140 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -3.407 9.308 -4.856 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.170 11.604 -3.691 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.925 7.762 -0.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -2.053 12.578 -1.298 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -0.298 9.444 1.023 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.860 11.817 0.710 1.00 0.00 H new ATOM 639 N LEU A 41 -2.851 4.893 -5.635 1.00 0.00 N ATOM 640 CA LEU A 41 -2.555 3.585 -6.211 1.00 0.00 C ATOM 641 C LEU A 41 -1.186 3.096 -5.748 1.00 0.00 C ATOM 642 O LEU A 41 -0.179 3.772 -5.955 1.00 0.00 O ATOM 643 CB LEU A 41 -2.596 3.665 -7.740 1.00 0.00 C ATOM 644 CG LEU A 41 -2.341 2.347 -8.474 1.00 0.00 C ATOM 645 CD1 LEU A 41 -3.429 1.335 -8.150 1.00 0.00 C ATOM 646 CD2 LEU A 41 -2.263 2.583 -9.974 1.00 0.00 C ATOM 0 H LEU A 41 -2.675 5.677 -6.263 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.310 2.875 -5.872 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.572 4.046 -8.041 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.855 4.393 -8.069 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.386 1.943 -8.136 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -3.230 0.404 -8.681 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.441 1.145 -7.077 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.397 1.730 -8.459 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.081 1.636 -10.482 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.203 3.009 -10.325 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -1.449 3.274 -10.192 1.00 0.00 H new ATOM 658 N VAL A 42 -1.153 1.921 -5.123 1.00 0.00 N ATOM 659 CA VAL A 42 0.100 1.359 -4.627 1.00 0.00 C ATOM 660 C VAL A 42 0.336 -0.055 -5.150 1.00 0.00 C ATOM 661 O VAL A 42 -0.586 -0.719 -5.626 1.00 0.00 O ATOM 662 CB VAL A 42 0.128 1.329 -3.087 1.00 0.00 C ATOM 663 CG1 VAL A 42 0.001 2.734 -2.522 1.00 0.00 C ATOM 664 CG2 VAL A 42 -0.975 0.427 -2.550 1.00 0.00 C ATOM 0 H VAL A 42 -1.975 1.343 -4.949 1.00 0.00 H new ATOM 0 HA VAL A 42 0.894 2.009 -4.994 1.00 0.00 H new ATOM 0 HB VAL A 42 1.087 0.921 -2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.023 2.692 -1.433 1.00 0.00 H new ATOM 0 HG12 VAL A 42 0.830 3.346 -2.878 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -0.941 3.174 -2.849 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.940 0.418 -1.461 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.944 0.802 -2.879 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.832 -0.586 -2.926 1.00 0.00 H new ATOM 674 N ARG A 43 1.585 -0.505 -5.052 1.00 0.00 N ATOM 675 CA ARG A 43 1.966 -1.840 -5.504 1.00 0.00 C ATOM 676 C ARG A 43 2.998 -2.451 -4.559 1.00 0.00 C ATOM 677 O ARG A 43 4.136 -1.988 -4.487 1.00 0.00 O ATOM 678 CB ARG A 43 2.528 -1.772 -6.925 1.00 0.00 C ATOM 679 CG ARG A 43 3.127 -3.078 -7.415 1.00 0.00 C ATOM 680 CD ARG A 43 3.619 -2.959 -8.848 1.00 0.00 C ATOM 681 NE ARG A 43 4.418 -4.113 -9.246 1.00 0.00 N ATOM 682 CZ ARG A 43 4.376 -4.660 -10.458 1.00 0.00 C ATOM 683 NH1 ARG A 43 3.580 -4.155 -11.391 1.00 0.00 N ATOM 684 NH2 ARG A 43 5.134 -5.712 -10.737 1.00 0.00 N ATOM 0 H ARG A 43 2.354 0.039 -4.661 1.00 0.00 H new ATOM 0 HA ARG A 43 1.079 -2.473 -5.503 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.732 -1.471 -7.606 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.292 -0.996 -6.966 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.955 -3.366 -6.767 1.00 0.00 H new ATOM 0 HG3 ARG A 43 2.381 -3.870 -7.349 1.00 0.00 H new ATOM 0 HD2 ARG A 43 2.765 -2.860 -9.518 1.00 0.00 H new ATOM 0 HD3 ARG A 43 4.214 -2.052 -8.954 1.00 0.00 H new ATOM 0 HE ARG A 43 5.045 -4.524 -8.555 1.00 0.00 H new ATOM 0 HH11 ARG A 43 2.997 -3.345 -11.180 1.00 0.00 H new ATOM 0 HH12 ARG A 43 3.550 -4.577 -12.319 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.749 -6.101 -10.022 1.00 0.00 H new ATOM 0 HH22 ARG A 43 5.102 -6.132 -11.666 1.00 0.00 H new ATOM 698 N THR A 44 2.590 -3.490 -3.835 1.00 0.00 N ATOM 699 CA THR A 44 3.478 -4.159 -2.887 1.00 0.00 C ATOM 700 C THR A 44 4.727 -4.693 -3.580 1.00 0.00 C ATOM 701 O THR A 44 4.685 -5.082 -4.747 1.00 0.00 O ATOM 702 CB THR A 44 2.768 -5.323 -2.171 1.00 0.00 C ATOM 703 OG1 THR A 44 2.534 -6.396 -3.092 1.00 0.00 O ATOM 704 CG2 THR A 44 1.444 -4.866 -1.576 1.00 0.00 C ATOM 0 H THR A 44 1.652 -3.887 -3.886 1.00 0.00 H new ATOM 0 HA THR A 44 3.767 -3.410 -2.149 1.00 0.00 H new ATOM 0 HB THR A 44 3.413 -5.670 -1.363 1.00 0.00 H new ATOM 0 HG1 THR A 44 2.084 -7.133 -2.628 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.961 -5.705 -1.076 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.625 -4.069 -0.855 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.796 -4.496 -2.371 1.00 0.00 H new ATOM 712 N LYS A 45 5.839 -4.709 -2.849 1.00 0.00 N ATOM 713 CA LYS A 45 7.103 -5.196 -3.389 1.00 0.00 C ATOM 714 C LYS A 45 7.198 -6.717 -3.258 1.00 0.00 C ATOM 715 O LYS A 45 6.741 -7.288 -2.268 1.00 0.00 O ATOM 716 CB LYS A 45 8.279 -4.533 -2.665 1.00 0.00 C ATOM 717 CG LYS A 45 8.284 -3.016 -2.779 1.00 0.00 C ATOM 718 CD LYS A 45 9.432 -2.396 -1.997 1.00 0.00 C ATOM 719 CE LYS A 45 10.782 -2.763 -2.593 1.00 0.00 C ATOM 720 NZ LYS A 45 11.905 -2.088 -1.884 1.00 0.00 N ATOM 0 H LYS A 45 5.889 -4.390 -1.881 1.00 0.00 H new ATOM 0 HA LYS A 45 7.145 -4.937 -4.447 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.250 -4.810 -1.611 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.212 -4.923 -3.071 1.00 0.00 H new ATOM 0 HG2 LYS A 45 8.362 -2.730 -3.828 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.337 -2.620 -2.411 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.321 -1.312 -1.987 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.389 -2.731 -0.961 1.00 0.00 H new ATOM 0 HE2 LYS A 45 10.919 -3.843 -2.544 1.00 0.00 H new ATOM 0 HE3 LYS A 45 10.800 -2.487 -3.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 12.807 -2.365 -2.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.789 -1.057 -1.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 11.904 -2.371 -0.883 1.00 0.00 H new ATOM 734 N PRO A 46 7.795 -7.396 -4.258 1.00 0.00 N ATOM 735 CA PRO A 46 7.942 -8.843 -4.250 1.00 0.00 C ATOM 736 C PRO A 46 9.242 -9.298 -3.596 1.00 0.00 C ATOM 737 O PRO A 46 10.224 -8.558 -3.560 1.00 0.00 O ATOM 738 CB PRO A 46 7.938 -9.192 -5.737 1.00 0.00 C ATOM 739 CG PRO A 46 8.448 -7.970 -6.443 1.00 0.00 C ATOM 740 CD PRO A 46 8.374 -6.810 -5.475 1.00 0.00 C ATOM 0 HA PRO A 46 7.157 -9.333 -3.674 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.574 -10.054 -5.938 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.935 -9.450 -6.076 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.474 -8.123 -6.778 1.00 0.00 H new ATOM 0 HG3 PRO A 46 7.850 -7.765 -7.331 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.360 -6.387 -5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 46 7.752 -6.004 -5.865 1.00 0.00 H new ATOM 806 N PRO A 51 4.591 -13.138 -6.114 1.00 0.00 N ATOM 807 CA PRO A 51 3.932 -12.255 -7.083 1.00 0.00 C ATOM 808 C PRO A 51 3.436 -10.963 -6.442 1.00 0.00 C ATOM 809 O PRO A 51 2.819 -10.983 -5.377 1.00 0.00 O ATOM 810 CB PRO A 51 2.749 -13.090 -7.592 1.00 0.00 C ATOM 811 CG PRO A 51 2.571 -14.170 -6.579 1.00 0.00 C ATOM 812 CD PRO A 51 3.942 -14.458 -6.055 1.00 0.00 C ATOM 0 HA PRO A 51 4.614 -11.940 -7.873 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.848 -12.483 -7.683 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.955 -13.505 -8.579 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.904 -13.851 -5.778 1.00 0.00 H new ATOM 0 HG3 PRO A 51 2.128 -15.059 -7.027 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.913 -14.851 -5.039 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.464 -15.194 -6.667 1.00 0.00 H new ATOM 820 N SER A 52 3.708 -9.840 -7.101 1.00 0.00 N ATOM 821 CA SER A 52 3.291 -8.537 -6.596 1.00 0.00 C ATOM 822 C SER A 52 1.816 -8.285 -6.892 1.00 0.00 C ATOM 823 O SER A 52 1.284 -8.766 -7.892 1.00 0.00 O ATOM 824 CB SER A 52 4.145 -7.431 -7.217 1.00 0.00 C ATOM 825 OG SER A 52 5.525 -7.684 -7.022 1.00 0.00 O ATOM 0 H SER A 52 4.215 -9.807 -7.985 1.00 0.00 H new ATOM 0 HA SER A 52 3.431 -8.531 -5.515 1.00 0.00 H new ATOM 0 HB2 SER A 52 3.932 -7.358 -8.284 1.00 0.00 H new ATOM 0 HB3 SER A 52 3.882 -6.471 -6.773 1.00 0.00 H new ATOM 0 HG SER A 52 5.841 -8.315 -7.702 1.00 0.00 H new ATOM 831 N ARG A 53 1.162 -7.529 -6.015 1.00 0.00 N ATOM 832 CA ARG A 53 -0.252 -7.212 -6.183 1.00 0.00 C ATOM 833 C ARG A 53 -0.483 -5.706 -6.089 1.00 0.00 C ATOM 834 O ARG A 53 0.120 -5.027 -5.256 1.00 0.00 O ATOM 835 CB ARG A 53 -1.088 -7.939 -5.124 1.00 0.00 C ATOM 836 CG ARG A 53 -2.588 -7.752 -5.294 1.00 0.00 C ATOM 837 CD ARG A 53 -3.089 -8.394 -6.578 1.00 0.00 C ATOM 838 NE ARG A 53 -4.529 -8.225 -6.749 1.00 0.00 N ATOM 839 CZ ARG A 53 -5.202 -8.661 -7.809 1.00 0.00 C ATOM 840 NH1 ARG A 53 -4.569 -9.291 -8.790 1.00 0.00 N ATOM 841 NH2 ARG A 53 -6.512 -8.467 -7.892 1.00 0.00 N ATOM 0 H ARG A 53 1.589 -7.125 -5.181 1.00 0.00 H new ATOM 0 HA ARG A 53 -0.563 -7.548 -7.172 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -0.857 -9.004 -5.160 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -0.796 -7.583 -4.136 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -3.109 -8.188 -4.441 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -2.824 -6.688 -5.302 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -2.569 -7.955 -7.429 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -2.847 -9.457 -6.570 1.00 0.00 H new ATOM 0 HE ARG A 53 -5.048 -7.745 -6.013 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -3.562 -9.442 -8.733 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -5.089 -9.624 -9.602 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -7.004 -7.982 -7.142 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -7.027 -8.802 -8.706 1.00 0.00 H new ATOM 855 N GLN A 54 -1.357 -5.189 -6.948 1.00 0.00 N ATOM 856 CA GLN A 54 -1.661 -3.761 -6.965 1.00 0.00 C ATOM 857 C GLN A 54 -3.092 -3.497 -6.505 1.00 0.00 C ATOM 858 O GLN A 54 -4.042 -4.078 -7.028 1.00 0.00 O ATOM 859 CB GLN A 54 -1.455 -3.198 -8.374 1.00 0.00 C ATOM 860 CG GLN A 54 -1.747 -1.711 -8.489 1.00 0.00 C ATOM 861 CD GLN A 54 -1.778 -1.235 -9.929 1.00 0.00 C ATOM 862 OE1 GLN A 54 -0.755 -0.836 -10.486 1.00 0.00 O ATOM 863 NE2 GLN A 54 -2.957 -1.273 -10.539 1.00 0.00 N ATOM 0 H GLN A 54 -1.867 -5.737 -7.641 1.00 0.00 H new ATOM 0 HA GLN A 54 -0.983 -3.262 -6.273 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -0.426 -3.381 -8.682 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.097 -3.740 -9.069 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.706 -1.495 -8.017 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -0.989 -1.152 -7.941 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.779 -1.611 -10.039 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.040 -0.964 -11.507 1.00 0.00 H new ATOM 872 N GLY A 55 -3.233 -2.612 -5.521 1.00 0.00 N ATOM 873 CA GLY A 55 -4.547 -2.272 -5.002 1.00 0.00 C ATOM 874 C GLY A 55 -4.593 -0.868 -4.430 1.00 0.00 C ATOM 875 O GLY A 55 -3.551 -0.270 -4.157 1.00 0.00 O ATOM 0 H GLY A 55 -2.458 -2.123 -5.073 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -5.285 -2.362 -5.799 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -4.826 -2.987 -4.228 1.00 0.00 H new ATOM 879 N TRP A 56 -5.799 -0.336 -4.251 1.00 0.00 N ATOM 880 CA TRP A 56 -5.966 1.005 -3.698 1.00 0.00 C ATOM 881 C TRP A 56 -6.069 0.949 -2.176 1.00 0.00 C ATOM 882 O TRP A 56 -6.874 0.197 -1.628 1.00 0.00 O ATOM 883 CB TRP A 56 -7.212 1.675 -4.279 1.00 0.00 C ATOM 884 CG TRP A 56 -7.156 1.855 -5.765 1.00 0.00 C ATOM 885 CD1 TRP A 56 -7.484 0.932 -6.716 1.00 0.00 C ATOM 886 CD2 TRP A 56 -6.753 3.035 -6.472 1.00 0.00 C ATOM 887 NE1 TRP A 56 -7.308 1.463 -7.970 1.00 0.00 N ATOM 888 CE2 TRP A 56 -6.860 2.753 -7.847 1.00 0.00 C ATOM 889 CE3 TRP A 56 -6.312 4.300 -6.076 1.00 0.00 C ATOM 890 CZ2 TRP A 56 -6.542 3.690 -8.826 1.00 0.00 C ATOM 891 CZ3 TRP A 56 -5.997 5.230 -7.048 1.00 0.00 C ATOM 892 CH2 TRP A 56 -6.114 4.921 -8.409 1.00 0.00 C ATOM 0 H TRP A 56 -6.672 -0.811 -4.480 1.00 0.00 H new ATOM 0 HA TRP A 56 -5.090 1.595 -3.970 1.00 0.00 H new ATOM 0 HB2 TRP A 56 -8.088 1.077 -4.026 1.00 0.00 H new ATOM 0 HB3 TRP A 56 -7.344 2.649 -3.808 1.00 0.00 H new ATOM 0 HD1 TRP A 56 -7.831 -0.070 -6.512 1.00 0.00 H new ATOM 0 HE1 TRP A 56 -7.482 0.977 -8.850 1.00 0.00 H new ATOM 0 HE3 TRP A 56 -6.219 4.547 -5.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 -6.630 3.454 -9.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 -5.655 6.211 -6.754 1.00 0.00 H new ATOM 0 HH2 TRP A 56 -5.861 5.670 -9.145 1.00 0.00 H new ATOM 903 N VAL A 57 -5.250 1.749 -1.500 1.00 0.00 N ATOM 904 CA VAL A 57 -5.248 1.783 -0.042 1.00 0.00 C ATOM 905 C VAL A 57 -5.544 3.184 0.483 1.00 0.00 C ATOM 906 O VAL A 57 -5.453 4.166 -0.254 1.00 0.00 O ATOM 907 CB VAL A 57 -3.898 1.307 0.527 1.00 0.00 C ATOM 908 CG1 VAL A 57 -3.633 -0.137 0.129 1.00 0.00 C ATOM 909 CG2 VAL A 57 -2.769 2.212 0.058 1.00 0.00 C ATOM 0 H VAL A 57 -4.580 2.381 -1.938 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.035 1.105 0.289 1.00 0.00 H new ATOM 0 HB VAL A 57 -3.944 1.359 1.615 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -2.675 -0.458 0.539 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -4.427 -0.774 0.520 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.607 -0.216 -0.958 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -1.824 1.859 0.471 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -2.718 2.196 -1.031 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -2.955 3.231 0.397 1.00 0.00 H new ATOM 919 N SER A 58 -5.899 3.267 1.762 1.00 0.00 N ATOM 920 CA SER A 58 -6.211 4.546 2.389 1.00 0.00 C ATOM 921 C SER A 58 -4.981 5.120 3.096 1.00 0.00 C ATOM 922 O SER A 58 -4.467 4.518 4.039 1.00 0.00 O ATOM 923 CB SER A 58 -7.354 4.379 3.392 1.00 0.00 C ATOM 924 OG SER A 58 -8.532 3.917 2.751 1.00 0.00 O ATOM 0 H SER A 58 -5.978 2.463 2.384 1.00 0.00 H new ATOM 0 HA SER A 58 -6.518 5.241 1.607 1.00 0.00 H new ATOM 0 HB2 SER A 58 -7.059 3.675 4.170 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.553 5.331 3.883 1.00 0.00 H new ATOM 0 HG SER A 58 -9.247 3.817 3.414 1.00 0.00 H new ATOM 930 N PRO A 59 -4.487 6.294 2.653 1.00 0.00 N ATOM 931 CA PRO A 59 -3.311 6.932 3.257 1.00 0.00 C ATOM 932 C PRO A 59 -3.577 7.417 4.680 1.00 0.00 C ATOM 933 O PRO A 59 -2.653 7.803 5.396 1.00 0.00 O ATOM 934 CB PRO A 59 -3.029 8.121 2.334 1.00 0.00 C ATOM 935 CG PRO A 59 -4.333 8.411 1.677 1.00 0.00 C ATOM 936 CD PRO A 59 -5.028 7.088 1.531 1.00 0.00 C ATOM 0 HA PRO A 59 -2.476 6.236 3.344 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -2.670 8.982 2.897 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.261 7.878 1.599 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.928 9.100 2.277 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.184 8.882 0.706 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.111 7.193 1.598 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.812 6.624 0.569 1.00 0.00 H new ATOM 944 N ALA A 60 -4.845 7.394 5.083 1.00 0.00 N ATOM 945 CA ALA A 60 -5.230 7.833 6.420 1.00 0.00 C ATOM 946 C ALA A 60 -4.625 6.931 7.491 1.00 0.00 C ATOM 947 O ALA A 60 -4.305 7.385 8.590 1.00 0.00 O ATOM 948 CB ALA A 60 -6.744 7.865 6.549 1.00 0.00 C ATOM 0 H ALA A 60 -5.622 7.076 4.503 1.00 0.00 H new ATOM 0 HA ALA A 60 -4.842 8.840 6.570 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.017 8.194 7.552 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.157 8.557 5.815 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.145 6.867 6.373 1.00 0.00 H new ATOM 954 N TYR A 61 -4.472 5.651 7.163 1.00 0.00 N ATOM 955 CA TYR A 61 -3.907 4.685 8.098 1.00 0.00 C ATOM 956 C TYR A 61 -2.474 4.332 7.713 1.00 0.00 C ATOM 957 O TYR A 61 -1.844 3.480 8.341 1.00 0.00 O ATOM 958 CB TYR A 61 -4.766 3.419 8.136 1.00 0.00 C ATOM 959 CG TYR A 61 -6.222 3.685 8.447 1.00 0.00 C ATOM 960 CD1 TYR A 61 -6.610 4.173 9.689 1.00 0.00 C ATOM 961 CD2 TYR A 61 -7.210 3.448 7.498 1.00 0.00 C ATOM 962 CE1 TYR A 61 -7.940 4.418 9.976 1.00 0.00 C ATOM 963 CE2 TYR A 61 -8.542 3.691 7.778 1.00 0.00 C ATOM 964 CZ TYR A 61 -8.901 4.176 9.018 1.00 0.00 C ATOM 965 OH TYR A 61 -10.226 4.420 9.301 1.00 0.00 O ATOM 0 H TYR A 61 -4.731 5.260 6.257 1.00 0.00 H new ATOM 0 HA TYR A 61 -3.896 5.137 9.090 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -4.695 2.913 7.173 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -4.362 2.738 8.885 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -5.860 4.364 10.442 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.932 3.068 6.526 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -8.225 4.797 10.946 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -9.297 3.502 7.030 1.00 0.00 H new ATOM 0 HH TYR A 61 -10.774 4.198 8.519 1.00 0.00 H new ATOM 975 N LEU A 62 -1.965 4.993 6.677 1.00 0.00 N ATOM 976 CA LEU A 62 -0.605 4.752 6.206 1.00 0.00 C ATOM 977 C LEU A 62 0.301 5.938 6.519 1.00 0.00 C ATOM 978 O LEU A 62 -0.141 7.086 6.525 1.00 0.00 O ATOM 979 CB LEU A 62 -0.605 4.483 4.698 1.00 0.00 C ATOM 980 CG LEU A 62 -0.674 3.007 4.298 1.00 0.00 C ATOM 981 CD1 LEU A 62 -1.916 2.347 4.880 1.00 0.00 C ATOM 982 CD2 LEU A 62 -0.657 2.867 2.784 1.00 0.00 C ATOM 0 H LEU A 62 -2.475 5.700 6.147 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.219 3.876 6.727 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -1.453 5.003 4.253 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.297 4.917 4.268 1.00 0.00 H new ATOM 0 HG LEU A 62 0.202 2.501 4.704 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.944 1.299 4.583 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.889 2.415 5.968 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -2.806 2.854 4.507 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.707 1.812 2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.515 3.390 2.361 1.00 0.00 H new ATOM 0 HD23 LEU A 62 0.262 3.299 2.389 1.00 0.00 H new ATOM 994 N ASP A 63 1.573 5.648 6.779 1.00 0.00 N ATOM 995 CA ASP A 63 2.546 6.687 7.093 1.00 0.00 C ATOM 996 C ASP A 63 3.720 6.647 6.118 1.00 0.00 C ATOM 997 O ASP A 63 4.395 5.627 5.986 1.00 0.00 O ATOM 998 CB ASP A 63 3.056 6.523 8.526 1.00 0.00 C ATOM 999 CG ASP A 63 1.945 6.642 9.551 1.00 0.00 C ATOM 1000 OD1 ASP A 63 1.673 7.775 10.001 1.00 0.00 O ATOM 1001 OD2 ASP A 63 1.349 5.603 9.903 1.00 0.00 O ATOM 0 H ASP A 63 1.953 4.701 6.778 1.00 0.00 H new ATOM 0 HA ASP A 63 2.050 7.653 6.999 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.539 5.551 8.628 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.815 7.279 8.727 1.00 0.00 H new ATOM 1006 N ARG A 64 3.954 7.765 5.437 1.00 0.00 N ATOM 1007 CA ARG A 64 5.043 7.863 4.474 1.00 0.00 C ATOM 1008 C ARG A 64 6.393 7.701 5.167 1.00 0.00 C ATOM 1009 O ARG A 64 6.591 8.188 6.280 1.00 0.00 O ATOM 1010 CB ARG A 64 4.981 9.208 3.748 1.00 0.00 C ATOM 1011 CG ARG A 64 6.077 9.397 2.712 1.00 0.00 C ATOM 1012 CD ARG A 64 6.022 10.785 2.096 1.00 0.00 C ATOM 1013 NE ARG A 64 6.137 11.834 3.106 1.00 0.00 N ATOM 1014 CZ ARG A 64 5.473 12.985 3.057 1.00 0.00 C ATOM 1015 NH1 ARG A 64 4.644 13.235 2.052 1.00 0.00 N ATOM 1016 NH2 ARG A 64 5.636 13.887 4.016 1.00 0.00 N ATOM 0 H ARG A 64 3.402 8.617 5.536 1.00 0.00 H new ATOM 0 HA ARG A 64 4.933 7.060 3.745 1.00 0.00 H new ATOM 0 HB2 ARG A 64 4.011 9.302 3.259 1.00 0.00 H new ATOM 0 HB3 ARG A 64 5.046 10.010 4.483 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.050 9.242 3.177 1.00 0.00 H new ATOM 0 HG3 ARG A 64 5.974 8.645 1.929 1.00 0.00 H new ATOM 0 HD2 ARG A 64 6.827 10.892 1.369 1.00 0.00 H new ATOM 0 HD3 ARG A 64 5.084 10.905 1.554 1.00 0.00 H new ATOM 0 HE ARG A 64 6.763 11.674 3.895 1.00 0.00 H new ATOM 0 HH11 ARG A 64 4.514 12.543 1.314 1.00 0.00 H new ATOM 0 HH12 ARG A 64 4.136 14.119 2.018 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.271 13.698 4.792 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.126 14.770 3.978 1.00 0.00 H new ATOM 1030 N ARG A 65 7.320 7.015 4.503 1.00 0.00 N ATOM 1031 CA ARG A 65 8.647 6.789 5.065 1.00 0.00 C ATOM 1032 C ARG A 65 9.735 6.935 4.004 1.00 0.00 C ATOM 1033 O ARG A 65 9.663 6.326 2.935 1.00 0.00 O ATOM 1034 CB ARG A 65 8.723 5.395 5.696 1.00 0.00 C ATOM 1035 CG ARG A 65 10.082 5.068 6.299 1.00 0.00 C ATOM 1036 CD ARG A 65 10.418 5.992 7.459 1.00 0.00 C ATOM 1037 NE ARG A 65 11.718 5.678 8.049 1.00 0.00 N ATOM 1038 CZ ARG A 65 12.089 6.063 9.266 1.00 0.00 C ATOM 1039 NH1 ARG A 65 11.265 6.778 10.020 1.00 0.00 N ATOM 1040 NH2 ARG A 65 13.286 5.733 9.731 1.00 0.00 N ATOM 0 H ARG A 65 7.177 6.608 3.579 1.00 0.00 H new ATOM 0 HA ARG A 65 8.816 7.545 5.832 1.00 0.00 H new ATOM 0 HB2 ARG A 65 7.962 5.316 6.473 1.00 0.00 H new ATOM 0 HB3 ARG A 65 8.483 4.649 4.938 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.088 4.034 6.644 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.851 5.153 5.531 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.417 7.025 7.112 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.644 5.912 8.223 1.00 0.00 H new ATOM 0 HE ARG A 65 12.378 5.132 7.495 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.343 7.034 9.667 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.553 7.072 10.953 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.923 5.183 9.155 1.00 0.00 H new ATOM 0 HH22 ARG A 65 13.570 6.029 10.665 1.00 0.00 H new ATOM 1054 N LEU A 66 10.740 7.753 4.309 1.00 0.00 N ATOM 1055 CA LEU A 66 11.854 7.978 3.396 1.00 0.00 C ATOM 1056 C LEU A 66 13.176 7.604 4.060 1.00 0.00 C ATOM 1057 O LEU A 66 13.708 8.359 4.875 1.00 0.00 O ATOM 1058 CB LEU A 66 11.901 9.441 2.942 1.00 0.00 C ATOM 1059 CG LEU A 66 10.787 9.864 1.980 1.00 0.00 C ATOM 1060 CD1 LEU A 66 9.485 10.092 2.730 1.00 0.00 C ATOM 1061 CD2 LEU A 66 11.193 11.118 1.221 1.00 0.00 C ATOM 0 H LEU A 66 10.804 8.272 5.185 1.00 0.00 H new ATOM 0 HA LEU A 66 11.702 7.344 2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 66 11.858 10.080 3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 66 12.862 9.625 2.462 1.00 0.00 H new ATOM 0 HG LEU A 66 10.628 9.059 1.262 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.708 10.392 2.027 1.00 0.00 H new ATOM 0 HD12 LEU A 66 9.187 9.170 3.230 1.00 0.00 H new ATOM 0 HD13 LEU A 66 9.625 10.878 3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.392 11.407 0.541 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.379 11.927 1.928 1.00 0.00 H new ATOM 0 HD23 LEU A 66 12.100 10.920 0.650 1.00 0.00 H new