USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 272 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 4 ASN :FLIP amide:sc= -0.0266 F(o=-1.7,f=-0.027) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.015 USER MOD Single : A 9 SER OG : rot 180:sc= -0.489 USER MOD Single : A 11 LYS NZ :NH3+ -134:sc= -0.0849 (180deg=-0.813) USER MOD Single : A 12 GLN : amide:sc= -0.0233 K(o=-0.023,f=-1.2!) USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= -1.97 (180deg=-2.31) USER MOD Single : A 20 GLN : amide:sc= -0.0138 X(o=-0.014,f=-0.17) USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0368 USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0343) USER MOD Single : A 30 MET CE :methyl -161:sc= -0.0137 (180deg=-0.55) USER MOD Single : A 31 ASN : amide:sc= -0.257 K(o=-0.26,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 30:sc= -2.18! USER MOD Single : A 39 HIS : no HD1:sc= -0.35 X(o=-0.35,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -1.181 2.334 5.590 1.00 0.00 N ATOM 37 CA ILE A 3 -2.183 3.103 6.367 1.00 0.00 C ATOM 38 C ILE A 3 -2.160 2.615 7.822 1.00 0.00 C ATOM 39 O ILE A 3 -1.789 1.494 8.105 1.00 0.00 O ATOM 40 CB ILE A 3 -3.591 2.932 5.733 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.634 2.532 6.786 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.560 1.854 4.645 1.00 0.00 C ATOM 43 CD1 ILE A 3 -6.033 2.894 6.283 1.00 0.00 C ATOM 0 HA ILE A 3 -1.941 4.166 6.349 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.869 3.893 5.301 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.573 1.462 6.985 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.431 3.043 7.727 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.554 1.746 4.211 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.853 2.143 3.867 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.250 0.905 5.082 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.773 2.610 7.031 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.089 3.968 6.106 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.234 2.362 5.353 1.00 0.00 H new ATOM 55 N ASN A 4 -2.560 3.449 8.739 1.00 0.00 N ATOM 56 CA ASN A 4 -2.568 3.035 10.170 1.00 0.00 C ATOM 57 C ASN A 4 -4.016 2.937 10.654 1.00 0.00 C ATOM 58 O ASN A 4 -4.458 3.705 11.486 1.00 0.00 O ATOM 59 CB ASN A 4 -1.816 4.070 11.008 1.00 0.00 C ATOM 60 CG ASN A 4 -1.242 3.395 12.256 1.00 0.00 C ATOM 61 OD1 ASN A 4 -1.778 2.288 12.689 1.00 0.00 O flip ATOM 62 ND2 ASN A 4 -0.295 3.881 12.843 1.00 0.00 N flip ATOM 0 H ASN A 4 -2.882 4.400 8.560 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.079 2.066 10.275 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.013 4.516 10.421 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -2.488 4.879 11.295 1.00 0.00 H new ATOM 0 HD21 ASN A 4 0.125 4.747 12.505 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.080 3.423 13.674 1.00 0.00 H new ATOM 69 N VAL A 5 -4.760 1.999 10.134 1.00 0.00 N ATOM 70 CA VAL A 5 -6.180 1.853 10.556 1.00 0.00 C ATOM 71 C VAL A 5 -6.572 0.375 10.522 1.00 0.00 C ATOM 72 O VAL A 5 -6.035 -0.402 9.759 1.00 0.00 O ATOM 73 CB VAL A 5 -7.076 2.635 9.595 1.00 0.00 C ATOM 74 CG1 VAL A 5 -8.545 2.369 9.932 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.783 4.131 9.729 1.00 0.00 C ATOM 0 H VAL A 5 -4.444 1.327 9.434 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.301 2.240 11.568 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.877 2.316 8.572 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.182 2.927 9.246 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.753 1.303 9.835 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.747 2.687 10.955 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -7.421 4.690 9.044 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.981 4.450 10.752 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.737 4.320 9.486 1.00 0.00 H new ATOM 85 N LYS A 6 -7.509 -0.020 11.340 1.00 0.00 N ATOM 86 CA LYS A 6 -7.937 -1.440 11.348 1.00 0.00 C ATOM 87 C LYS A 6 -9.039 -1.634 10.305 1.00 0.00 C ATOM 88 O LYS A 6 -9.594 -0.679 9.799 1.00 0.00 O ATOM 89 CB LYS A 6 -8.464 -1.799 12.734 1.00 0.00 C ATOM 90 CG LYS A 6 -9.384 -0.686 13.239 1.00 0.00 C ATOM 91 CD LYS A 6 -10.187 -1.189 14.440 1.00 0.00 C ATOM 92 CE LYS A 6 -11.387 -2.001 13.948 1.00 0.00 C ATOM 93 NZ LYS A 6 -12.226 -2.401 15.114 1.00 0.00 N ATOM 0 H LYS A 6 -7.995 0.584 12.003 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.093 -2.086 11.108 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.007 -2.743 12.694 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.633 -1.939 13.425 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.795 0.186 13.522 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.059 -0.370 12.444 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.556 -1.805 15.081 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.527 -0.346 15.042 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.977 -1.410 13.247 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.046 -2.886 13.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.042 -2.953 14.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.660 -2.979 15.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.562 -1.550 15.608 1.00 0.00 H new ATOM 107 N CYS A 7 -9.352 -2.855 9.959 1.00 0.00 N ATOM 108 CA CYS A 7 -10.404 -3.070 8.927 1.00 0.00 C ATOM 109 C CYS A 7 -11.047 -4.442 9.058 1.00 0.00 C ATOM 110 O CYS A 7 -10.427 -5.409 9.454 1.00 0.00 O ATOM 111 CB CYS A 7 -9.762 -3.013 7.546 1.00 0.00 C ATOM 112 SG CYS A 7 -8.225 -3.965 7.601 1.00 0.00 S ATOM 0 H CYS A 7 -8.930 -3.701 10.341 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.160 -2.297 9.063 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.437 -3.423 6.795 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.560 -1.980 7.263 1.00 0.00 H new ATOM 117 N THR A 8 -12.273 -4.534 8.647 1.00 0.00 N ATOM 118 CA THR A 8 -12.973 -5.837 8.645 1.00 0.00 C ATOM 119 C THR A 8 -13.155 -6.238 7.177 1.00 0.00 C ATOM 120 O THR A 8 -13.519 -7.352 6.857 1.00 0.00 O ATOM 121 CB THR A 8 -14.338 -5.701 9.327 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.670 -4.324 9.445 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.281 -6.336 10.716 1.00 0.00 C ATOM 0 H THR A 8 -12.828 -3.749 8.307 1.00 0.00 H new ATOM 0 HA THR A 8 -12.402 -6.590 9.189 1.00 0.00 H new ATOM 0 HB THR A 8 -15.096 -6.208 8.730 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.544 -4.234 9.880 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.252 -6.239 11.201 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.026 -7.392 10.623 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.524 -5.831 11.316 1.00 0.00 H new ATOM 131 N SER A 9 -12.886 -5.312 6.285 1.00 0.00 N ATOM 132 CA SER A 9 -13.014 -5.582 4.827 1.00 0.00 C ATOM 133 C SER A 9 -12.349 -4.429 4.071 1.00 0.00 C ATOM 134 O SER A 9 -12.538 -3.281 4.423 1.00 0.00 O ATOM 135 CB SER A 9 -14.492 -5.658 4.449 1.00 0.00 C ATOM 136 OG SER A 9 -15.152 -4.481 4.896 1.00 0.00 O ATOM 0 H SER A 9 -12.579 -4.367 6.516 1.00 0.00 H new ATOM 0 HA SER A 9 -12.536 -6.528 4.572 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.598 -5.761 3.369 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.950 -6.539 4.899 1.00 0.00 H new ATOM 0 HG SER A 9 -16.100 -4.526 4.654 1.00 0.00 H new ATOM 142 N PRO A 10 -11.592 -4.753 3.056 1.00 0.00 N ATOM 143 CA PRO A 10 -10.902 -3.731 2.253 1.00 0.00 C ATOM 144 C PRO A 10 -11.923 -2.758 1.657 1.00 0.00 C ATOM 145 O PRO A 10 -11.578 -1.685 1.202 1.00 0.00 O ATOM 146 CB PRO A 10 -10.178 -4.516 1.156 1.00 0.00 C ATOM 147 CG PRO A 10 -10.434 -6.022 1.411 1.00 0.00 C ATOM 148 CD PRO A 10 -11.365 -6.141 2.628 1.00 0.00 C ATOM 0 HA PRO A 10 -10.207 -3.131 2.840 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.546 -4.226 0.172 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.110 -4.301 1.173 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.889 -6.486 0.536 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.495 -6.543 1.596 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.301 -6.633 2.365 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.907 -6.731 3.422 1.00 0.00 H new ATOM 156 N LYS A 11 -13.178 -3.116 1.669 1.00 0.00 N ATOM 157 CA LYS A 11 -14.214 -2.200 1.117 1.00 0.00 C ATOM 158 C LYS A 11 -14.238 -0.928 1.964 1.00 0.00 C ATOM 159 O LYS A 11 -14.289 0.173 1.454 1.00 0.00 O ATOM 160 CB LYS A 11 -15.583 -2.882 1.174 1.00 0.00 C ATOM 161 CG LYS A 11 -16.357 -2.582 -0.110 1.00 0.00 C ATOM 162 CD LYS A 11 -17.508 -3.581 -0.256 1.00 0.00 C ATOM 163 CE LYS A 11 -18.381 -3.185 -1.448 1.00 0.00 C ATOM 164 NZ LYS A 11 -18.977 -1.841 -1.202 1.00 0.00 N ATOM 0 H LYS A 11 -13.529 -4.000 2.036 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.983 -1.954 0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.460 -3.958 1.294 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.142 -2.527 2.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.746 -1.564 -0.084 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.693 -2.647 -0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -17.114 -4.587 -0.399 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -18.105 -3.599 0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.784 -3.169 -2.360 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.170 -3.923 -1.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.989 -1.861 -1.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.862 -1.588 -0.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.496 -1.134 -1.795 1.00 0.00 H new ATOM 178 N GLN A 12 -14.193 -1.078 3.260 1.00 0.00 N ATOM 179 CA GLN A 12 -14.202 0.108 4.155 1.00 0.00 C ATOM 180 C GLN A 12 -12.826 0.776 4.121 1.00 0.00 C ATOM 181 O GLN A 12 -12.613 1.812 4.720 1.00 0.00 O ATOM 182 CB GLN A 12 -14.502 -0.349 5.582 1.00 0.00 C ATOM 183 CG GLN A 12 -15.781 -1.190 5.590 1.00 0.00 C ATOM 184 CD GLN A 12 -16.390 -1.181 6.994 1.00 0.00 C ATOM 185 OE1 GLN A 12 -15.735 -0.821 7.951 1.00 0.00 O ATOM 186 NE2 GLN A 12 -17.627 -1.564 7.156 1.00 0.00 N ATOM 0 H GLN A 12 -14.150 -1.978 3.738 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.962 0.816 3.824 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.668 -0.933 5.971 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.618 0.516 6.235 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.495 -0.791 4.870 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.558 -2.213 5.285 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -18.177 -1.866 6.352 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -18.044 -1.561 8.087 1.00 0.00 H new ATOM 195 N CYS A 13 -11.887 0.182 3.438 1.00 0.00 N ATOM 196 CA CYS A 13 -10.523 0.766 3.377 1.00 0.00 C ATOM 197 C CYS A 13 -10.417 1.755 2.220 1.00 0.00 C ATOM 198 O CYS A 13 -9.597 2.639 2.229 1.00 0.00 O ATOM 199 CB CYS A 13 -9.517 -0.357 3.157 1.00 0.00 C ATOM 200 SG CYS A 13 -9.457 -1.400 4.632 1.00 0.00 S ATOM 0 H CYS A 13 -12.009 -0.687 2.918 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.318 1.289 4.311 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.801 -0.951 2.288 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.530 0.058 2.950 1.00 0.00 H new ATOM 205 N LEU A 14 -11.221 1.603 1.214 1.00 0.00 N ATOM 206 CA LEU A 14 -11.148 2.516 0.063 1.00 0.00 C ATOM 207 C LEU A 14 -11.356 3.984 0.462 1.00 0.00 C ATOM 208 O LEU A 14 -10.623 4.837 0.013 1.00 0.00 O ATOM 209 CB LEU A 14 -12.205 2.087 -0.926 1.00 0.00 C ATOM 210 CG LEU A 14 -11.642 0.934 -1.740 1.00 0.00 C ATOM 211 CD1 LEU A 14 -12.232 -0.377 -1.240 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.994 1.143 -3.204 1.00 0.00 C ATOM 0 H LEU A 14 -11.932 0.875 1.144 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.151 2.458 -0.373 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -13.112 1.780 -0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.477 2.917 -1.578 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.558 0.896 -1.632 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.828 -1.204 -1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.975 -0.515 -0.190 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.316 -0.352 -1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.594 0.320 -3.796 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.078 1.177 -3.316 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.563 2.082 -3.551 1.00 0.00 H new ATOM 224 N PRO A 15 -12.356 4.254 1.268 1.00 0.00 N ATOM 225 CA PRO A 15 -12.658 5.639 1.684 1.00 0.00 C ATOM 226 C PRO A 15 -11.459 6.300 2.388 1.00 0.00 C ATOM 227 O PRO A 15 -11.015 7.352 1.972 1.00 0.00 O ATOM 228 CB PRO A 15 -13.863 5.516 2.627 1.00 0.00 C ATOM 229 CG PRO A 15 -14.249 4.014 2.701 1.00 0.00 C ATOM 230 CD PRO A 15 -13.257 3.229 1.825 1.00 0.00 C ATOM 0 HA PRO A 15 -12.873 6.277 0.827 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.615 5.897 3.618 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.700 6.109 2.258 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.211 3.660 3.731 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.270 3.864 2.350 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.706 2.494 2.412 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.773 2.683 1.035 1.00 0.00 H new ATOM 238 N PRO A 16 -10.972 5.678 3.433 1.00 0.00 N ATOM 239 CA PRO A 16 -9.828 6.216 4.200 1.00 0.00 C ATOM 240 C PRO A 16 -8.566 6.264 3.330 1.00 0.00 C ATOM 241 O PRO A 16 -7.904 7.278 3.228 1.00 0.00 O ATOM 242 CB PRO A 16 -9.633 5.227 5.357 1.00 0.00 C ATOM 243 CG PRO A 16 -10.648 4.071 5.165 1.00 0.00 C ATOM 244 CD PRO A 16 -11.509 4.401 3.935 1.00 0.00 C ATOM 0 HA PRO A 16 -10.012 7.233 4.546 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.613 4.843 5.364 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.794 5.722 6.315 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.127 3.124 5.023 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.274 3.961 6.051 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.438 3.618 3.180 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.562 4.492 4.202 1.00 0.00 H new ATOM 252 N CYS A 17 -8.228 5.166 2.717 1.00 0.00 N ATOM 253 CA CYS A 17 -7.016 5.108 1.863 1.00 0.00 C ATOM 254 C CYS A 17 -7.214 5.979 0.617 1.00 0.00 C ATOM 255 O CYS A 17 -6.273 6.306 -0.079 1.00 0.00 O ATOM 256 CB CYS A 17 -6.811 3.653 1.438 1.00 0.00 C ATOM 257 SG CYS A 17 -5.225 3.007 2.047 1.00 0.00 S ATOM 0 H CYS A 17 -8.751 4.292 2.774 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.149 5.475 2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.627 3.041 1.822 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.842 3.581 0.351 1.00 0.00 H new ATOM 262 N LYS A 18 -8.432 6.348 0.324 1.00 0.00 N ATOM 263 CA LYS A 18 -8.690 7.188 -0.884 1.00 0.00 C ATOM 264 C LYS A 18 -8.619 8.671 -0.509 1.00 0.00 C ATOM 265 O LYS A 18 -8.355 9.517 -1.339 1.00 0.00 O ATOM 266 CB LYS A 18 -10.083 6.864 -1.436 1.00 0.00 C ATOM 267 CG LYS A 18 -10.390 7.755 -2.630 1.00 0.00 C ATOM 268 CD LYS A 18 -11.894 8.023 -2.686 1.00 0.00 C ATOM 269 CE LYS A 18 -12.648 6.692 -2.671 1.00 0.00 C ATOM 270 NZ LYS A 18 -12.129 5.815 -3.759 1.00 0.00 N ATOM 0 H LYS A 18 -9.260 6.105 0.868 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.936 6.975 -1.642 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.131 5.816 -1.732 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.834 7.011 -0.660 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.844 8.695 -2.547 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.060 7.275 -3.551 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.197 8.635 -1.837 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.141 8.584 -3.587 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.525 6.203 -1.705 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.716 6.865 -2.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.775 5.011 -3.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.064 6.360 -4.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.186 5.461 -3.500 1.00 0.00 H new ATOM 284 N ALA A 19 -8.850 8.993 0.733 1.00 0.00 N ATOM 285 CA ALA A 19 -8.796 10.422 1.153 1.00 0.00 C ATOM 286 C ALA A 19 -7.344 10.912 1.138 1.00 0.00 C ATOM 287 O ALA A 19 -7.069 12.070 1.384 1.00 0.00 O ATOM 288 CB ALA A 19 -9.364 10.560 2.565 1.00 0.00 C ATOM 0 H ALA A 19 -9.074 8.330 1.475 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.386 11.023 0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.325 11.605 2.872 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.399 10.217 2.576 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.774 9.956 3.255 1.00 0.00 H new ATOM 294 N GLN A 20 -6.412 10.043 0.853 1.00 0.00 N ATOM 295 CA GLN A 20 -4.983 10.467 0.826 1.00 0.00 C ATOM 296 C GLN A 20 -4.585 10.842 -0.604 1.00 0.00 C ATOM 297 O GLN A 20 -4.009 11.885 -0.843 1.00 0.00 O ATOM 298 CB GLN A 20 -4.101 9.315 1.313 1.00 0.00 C ATOM 299 CG GLN A 20 -2.905 9.877 2.084 1.00 0.00 C ATOM 300 CD GLN A 20 -2.468 8.872 3.151 1.00 0.00 C ATOM 301 OE1 GLN A 20 -3.246 8.503 4.008 1.00 0.00 O ATOM 302 NE2 GLN A 20 -1.248 8.411 3.135 1.00 0.00 N ATOM 0 H GLN A 20 -6.578 9.060 0.638 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.850 11.331 1.478 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.678 8.647 1.953 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -3.755 8.724 0.465 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.081 10.079 1.400 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.172 10.825 2.550 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.595 8.721 2.415 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.947 7.740 3.842 1.00 0.00 H new ATOM 311 N PHE A 21 -4.880 9.999 -1.554 1.00 0.00 N ATOM 312 CA PHE A 21 -4.515 10.302 -2.964 1.00 0.00 C ATOM 313 C PHE A 21 -5.725 10.910 -3.667 1.00 0.00 C ATOM 314 O PHE A 21 -5.725 12.055 -4.073 1.00 0.00 O ATOM 315 CB PHE A 21 -4.150 8.998 -3.674 1.00 0.00 C ATOM 316 CG PHE A 21 -3.313 8.143 -2.760 1.00 0.00 C ATOM 317 CD1 PHE A 21 -3.939 7.346 -1.796 1.00 0.00 C ATOM 318 CD2 PHE A 21 -1.921 8.141 -2.878 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.173 6.547 -0.945 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.152 7.340 -2.027 1.00 0.00 C ATOM 321 CZ PHE A 21 -1.777 6.543 -1.061 1.00 0.00 C ATOM 0 H PHE A 21 -5.360 9.110 -1.413 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.674 10.994 -2.988 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.055 8.463 -3.961 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.602 9.213 -4.591 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.016 7.349 -1.710 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.440 8.756 -3.624 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.656 5.933 -0.199 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.076 7.337 -2.115 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.183 5.925 -0.405 1.00 0.00 H new ATOM 331 N GLY A 22 -6.757 10.130 -3.811 1.00 0.00 N ATOM 332 CA GLY A 22 -7.994 10.604 -4.485 1.00 0.00 C ATOM 333 C GLY A 22 -8.861 9.385 -4.780 1.00 0.00 C ATOM 334 O GLY A 22 -8.555 8.293 -4.353 1.00 0.00 O ATOM 0 H GLY A 22 -6.795 9.165 -3.483 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.530 11.309 -3.849 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.749 11.130 -5.407 1.00 0.00 H new ATOM 338 N GLN A 23 -9.932 9.546 -5.505 1.00 0.00 N ATOM 339 CA GLN A 23 -10.796 8.371 -5.816 1.00 0.00 C ATOM 340 C GLN A 23 -10.046 7.413 -6.744 1.00 0.00 C ATOM 341 O GLN A 23 -10.507 6.327 -7.035 1.00 0.00 O ATOM 342 CB GLN A 23 -12.077 8.849 -6.502 1.00 0.00 C ATOM 343 CG GLN A 23 -13.185 7.814 -6.297 1.00 0.00 C ATOM 344 CD GLN A 23 -14.242 7.976 -7.389 1.00 0.00 C ATOM 345 OE1 GLN A 23 -14.432 7.093 -8.202 1.00 0.00 O ATOM 346 NE2 GLN A 23 -14.944 9.075 -7.443 1.00 0.00 N ATOM 0 H GLN A 23 -10.246 10.435 -5.894 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.050 7.853 -4.891 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.384 9.811 -6.092 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.897 8.999 -7.567 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.767 6.808 -6.327 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.639 7.942 -5.314 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.784 9.816 -6.761 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.652 9.193 -8.168 1.00 0.00 H new ATOM 355 N SER A 24 -8.891 7.805 -7.215 1.00 0.00 N ATOM 356 CA SER A 24 -8.116 6.919 -8.124 1.00 0.00 C ATOM 357 C SER A 24 -7.170 6.033 -7.306 1.00 0.00 C ATOM 358 O SER A 24 -6.575 5.106 -7.821 1.00 0.00 O ATOM 359 CB SER A 24 -7.304 7.781 -9.090 1.00 0.00 C ATOM 360 OG SER A 24 -6.685 8.837 -8.368 1.00 0.00 O ATOM 0 H SER A 24 -8.453 8.702 -7.007 1.00 0.00 H new ATOM 0 HA SER A 24 -8.802 6.283 -8.684 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.549 7.175 -9.590 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.952 8.187 -9.867 1.00 0.00 H new ATOM 0 HG SER A 24 -6.162 9.391 -8.984 1.00 0.00 H new ATOM 366 N ALA A 25 -7.022 6.309 -6.037 1.00 0.00 N ATOM 367 CA ALA A 25 -6.115 5.480 -5.196 1.00 0.00 C ATOM 368 C ALA A 25 -6.810 4.166 -4.833 1.00 0.00 C ATOM 369 O ALA A 25 -7.939 4.153 -4.386 1.00 0.00 O ATOM 370 CB ALA A 25 -5.771 6.240 -3.913 1.00 0.00 C ATOM 0 H ALA A 25 -7.490 7.072 -5.549 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.202 5.268 -5.752 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.107 5.633 -3.297 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.275 7.177 -4.167 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.686 6.452 -3.360 1.00 0.00 H new ATOM 376 N GLY A 26 -6.141 3.061 -5.017 1.00 0.00 N ATOM 377 CA GLY A 26 -6.762 1.750 -4.676 1.00 0.00 C ATOM 378 C GLY A 26 -6.154 1.232 -3.373 1.00 0.00 C ATOM 379 O GLY A 26 -4.957 1.257 -3.188 1.00 0.00 O ATOM 0 H GLY A 26 -5.192 3.009 -5.388 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.841 1.862 -4.569 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.594 1.034 -5.480 1.00 0.00 H new ATOM 383 N ALA A 27 -6.966 0.768 -2.464 1.00 0.00 N ATOM 384 CA ALA A 27 -6.416 0.260 -1.176 1.00 0.00 C ATOM 385 C ALA A 27 -7.106 -1.054 -0.800 1.00 0.00 C ATOM 386 O ALA A 27 -8.193 -1.348 -1.257 1.00 0.00 O ATOM 387 CB ALA A 27 -6.655 1.300 -0.081 1.00 0.00 C ATOM 0 H ALA A 27 -7.981 0.719 -2.556 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.346 0.081 -1.283 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.254 0.932 0.864 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.156 2.232 -0.349 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.725 1.478 0.024 1.00 0.00 H new ATOM 393 N LYS A 28 -6.481 -1.851 0.025 1.00 0.00 N ATOM 394 CA LYS A 28 -7.101 -3.148 0.426 1.00 0.00 C ATOM 395 C LYS A 28 -6.803 -3.427 1.902 1.00 0.00 C ATOM 396 O LYS A 28 -6.209 -2.626 2.590 1.00 0.00 O ATOM 397 CB LYS A 28 -6.518 -4.275 -0.424 1.00 0.00 C ATOM 398 CG LYS A 28 -7.176 -4.271 -1.805 1.00 0.00 C ATOM 399 CD LYS A 28 -8.085 -5.494 -1.940 1.00 0.00 C ATOM 400 CE LYS A 28 -7.267 -6.767 -1.719 1.00 0.00 C ATOM 401 NZ LYS A 28 -7.954 -7.633 -0.719 1.00 0.00 N ATOM 0 H LYS A 28 -5.568 -1.660 0.439 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.179 -3.092 0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.440 -4.148 -0.524 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.682 -5.235 0.065 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.755 -3.357 -1.941 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.413 -4.284 -2.583 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.895 -5.439 -1.213 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -8.544 -5.511 -2.929 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.149 -7.304 -2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.266 -6.513 -1.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.443 -8.535 -0.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.970 -7.153 0.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.929 -7.816 -1.030 1.00 0.00 H new ATOM 415 N CYS A 29 -7.216 -4.565 2.388 1.00 0.00 N ATOM 416 CA CYS A 29 -6.974 -4.922 3.808 1.00 0.00 C ATOM 417 C CYS A 29 -6.830 -6.439 3.901 1.00 0.00 C ATOM 418 O CYS A 29 -7.638 -7.183 3.381 1.00 0.00 O ATOM 419 CB CYS A 29 -8.159 -4.415 4.638 1.00 0.00 C ATOM 420 SG CYS A 29 -8.382 -5.368 6.155 1.00 0.00 S ATOM 0 H CYS A 29 -7.718 -5.271 1.850 1.00 0.00 H new ATOM 0 HA CYS A 29 -6.062 -4.464 4.192 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -8.003 -3.366 4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -9.069 -4.468 4.040 1.00 0.00 H new ATOM 425 N MET A 30 -5.794 -6.906 4.538 1.00 0.00 N ATOM 426 CA MET A 30 -5.593 -8.383 4.634 1.00 0.00 C ATOM 427 C MET A 30 -4.769 -8.713 5.875 1.00 0.00 C ATOM 428 O MET A 30 -3.907 -9.568 5.857 1.00 0.00 O ATOM 429 CB MET A 30 -4.853 -8.875 3.388 1.00 0.00 C ATOM 430 CG MET A 30 -5.865 -9.176 2.280 1.00 0.00 C ATOM 431 SD MET A 30 -5.165 -10.393 1.139 1.00 0.00 S ATOM 432 CE MET A 30 -3.738 -9.414 0.608 1.00 0.00 C ATOM 0 H MET A 30 -5.081 -6.337 4.994 1.00 0.00 H new ATOM 0 HA MET A 30 -6.563 -8.875 4.705 1.00 0.00 H new ATOM 0 HB2 MET A 30 -4.143 -8.120 3.051 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.278 -9.771 3.623 1.00 0.00 H new ATOM 0 HG2 MET A 30 -6.791 -9.557 2.712 1.00 0.00 H new ATOM 0 HG3 MET A 30 -6.116 -8.261 1.744 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.351 -9.813 -0.330 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.042 -8.377 0.463 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.960 -9.461 1.370 1.00 0.00 H new ATOM 442 N ASN A 31 -5.036 -8.040 6.951 1.00 0.00 N ATOM 443 CA ASN A 31 -4.287 -8.297 8.208 1.00 0.00 C ATOM 444 C ASN A 31 -4.827 -7.355 9.273 1.00 0.00 C ATOM 445 O ASN A 31 -4.092 -6.795 10.062 1.00 0.00 O ATOM 446 CB ASN A 31 -2.797 -8.027 7.986 1.00 0.00 C ATOM 447 CG ASN A 31 -1.999 -8.561 9.177 1.00 0.00 C ATOM 448 OD1 ASN A 31 -2.249 -9.651 9.651 1.00 0.00 O ATOM 449 ND2 ASN A 31 -1.041 -7.835 9.684 1.00 0.00 N ATOM 0 H ASN A 31 -5.749 -7.314 7.016 1.00 0.00 H new ATOM 0 HA ASN A 31 -4.409 -9.334 8.520 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -2.463 -8.507 7.066 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -2.624 -6.957 7.869 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -0.503 -8.183 10.478 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -0.830 -6.919 9.287 1.00 0.00 H new ATOM 456 N GLY A 32 -6.116 -7.162 9.285 1.00 0.00 N ATOM 457 CA GLY A 32 -6.720 -6.244 10.277 1.00 0.00 C ATOM 458 C GLY A 32 -6.243 -4.824 9.983 1.00 0.00 C ATOM 459 O GLY A 32 -6.281 -3.960 10.834 1.00 0.00 O ATOM 0 H GLY A 32 -6.776 -7.605 8.646 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -7.808 -6.295 10.226 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.434 -6.537 11.287 1.00 0.00 H new ATOM 463 N LYS A 33 -5.803 -4.570 8.776 1.00 0.00 N ATOM 464 CA LYS A 33 -5.342 -3.204 8.429 1.00 0.00 C ATOM 465 C LYS A 33 -5.520 -2.971 6.929 1.00 0.00 C ATOM 466 O LYS A 33 -5.492 -3.898 6.129 1.00 0.00 O ATOM 467 CB LYS A 33 -3.874 -3.039 8.810 1.00 0.00 C ATOM 468 CG LYS A 33 -3.739 -3.099 10.335 1.00 0.00 C ATOM 469 CD LYS A 33 -2.261 -3.034 10.721 1.00 0.00 C ATOM 470 CE LYS A 33 -2.103 -2.202 11.995 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.692 -2.279 12.468 1.00 0.00 N ATOM 0 H LYS A 33 -5.746 -5.253 8.021 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.934 -2.473 8.980 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.276 -3.825 8.349 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.494 -2.088 8.436 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.281 -2.271 10.791 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.184 -4.019 10.714 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.871 -4.039 10.880 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.682 -2.592 9.911 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.376 -1.165 11.801 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.777 -2.570 12.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.585 -1.713 13.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.447 -3.270 12.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.058 -1.908 11.732 1.00 0.00 H new ATOM 485 N CYS A 34 -5.706 -1.740 6.547 1.00 0.00 N ATOM 486 CA CYS A 34 -5.897 -1.415 5.109 1.00 0.00 C ATOM 487 C CYS A 34 -4.541 -1.171 4.445 1.00 0.00 C ATOM 488 O CYS A 34 -3.502 -1.298 5.063 1.00 0.00 O ATOM 489 CB CYS A 34 -6.738 -0.154 4.986 1.00 0.00 C ATOM 490 SG CYS A 34 -8.281 -0.365 5.902 1.00 0.00 S ATOM 0 H CYS A 34 -5.734 -0.938 7.176 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.398 -2.250 4.619 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.187 0.702 5.374 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.951 0.053 3.937 1.00 0.00 H new ATOM 495 N LYS A 35 -4.547 -0.819 3.190 1.00 0.00 N ATOM 496 CA LYS A 35 -3.266 -0.563 2.478 1.00 0.00 C ATOM 497 C LYS A 35 -3.498 0.464 1.378 1.00 0.00 C ATOM 498 O LYS A 35 -4.380 0.322 0.557 1.00 0.00 O ATOM 499 CB LYS A 35 -2.755 -1.860 1.860 1.00 0.00 C ATOM 500 CG LYS A 35 -1.240 -1.778 1.668 1.00 0.00 C ATOM 501 CD LYS A 35 -0.632 -3.176 1.801 1.00 0.00 C ATOM 502 CE LYS A 35 -1.030 -3.780 3.149 1.00 0.00 C ATOM 503 NZ LYS A 35 0.048 -4.694 3.625 1.00 0.00 N ATOM 0 H LYS A 35 -5.388 -0.697 2.625 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.528 -0.184 3.185 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.005 -2.704 2.503 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.244 -2.035 0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.009 -1.361 0.688 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.804 -1.108 2.410 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -0.979 -3.814 0.988 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.454 -3.121 1.722 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.198 -2.988 3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.968 -4.327 3.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.224 -5.104 4.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.187 -5.457 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 0.933 -4.159 3.734 1.00 0.00 H new ATOM 517 N CYS A 36 -2.710 1.494 1.352 1.00 0.00 N ATOM 518 CA CYS A 36 -2.880 2.537 0.300 1.00 0.00 C ATOM 519 C CYS A 36 -1.936 2.263 -0.873 1.00 0.00 C ATOM 520 O CYS A 36 -0.736 2.164 -0.710 1.00 0.00 O ATOM 521 CB CYS A 36 -2.555 3.918 0.874 1.00 0.00 C ATOM 522 SG CYS A 36 -3.922 4.541 1.894 1.00 0.00 S ATOM 0 H CYS A 36 -1.952 1.664 2.013 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.914 2.511 -0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.646 3.861 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.357 4.616 0.060 1.00 0.00 H new ATOM 527 N TYR A 37 -2.471 2.156 -2.058 1.00 0.00 N ATOM 528 CA TYR A 37 -1.625 1.909 -3.247 1.00 0.00 C ATOM 529 C TYR A 37 -1.804 3.070 -4.233 1.00 0.00 C ATOM 530 O TYR A 37 -2.731 3.071 -5.021 1.00 0.00 O ATOM 531 CB TYR A 37 -2.066 0.608 -3.906 1.00 0.00 C ATOM 532 CG TYR A 37 -1.553 -0.567 -3.109 1.00 0.00 C ATOM 533 CD1 TYR A 37 -0.252 -1.040 -3.320 1.00 0.00 C ATOM 534 CD2 TYR A 37 -2.378 -1.185 -2.162 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.223 -2.132 -2.585 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.902 -2.278 -1.427 1.00 0.00 C ATOM 537 CZ TYR A 37 -0.601 -2.751 -1.639 1.00 0.00 C ATOM 538 OH TYR A 37 -0.132 -3.829 -0.915 1.00 0.00 O ATOM 0 H TYR A 37 -3.470 2.231 -2.250 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.577 1.834 -2.956 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -3.154 0.571 -3.967 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.687 0.560 -4.927 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.385 -0.562 -4.050 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.381 -0.819 -1.998 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.226 -2.497 -2.748 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.538 -2.756 -0.697 1.00 0.00 H new ATOM 0 HH TYR A 37 0.838 -3.750 -0.801 1.00 0.00 H new ATOM 548 N PRO A 38 -0.916 4.030 -4.155 1.00 0.00 N ATOM 549 CA PRO A 38 -0.961 5.215 -5.032 1.00 0.00 C ATOM 550 C PRO A 38 -0.853 4.793 -6.499 1.00 0.00 C ATOM 551 O PRO A 38 0.005 4.015 -6.870 1.00 0.00 O ATOM 552 CB PRO A 38 0.255 6.056 -4.617 1.00 0.00 C ATOM 553 CG PRO A 38 0.989 5.298 -3.481 1.00 0.00 C ATOM 554 CD PRO A 38 0.202 4.010 -3.193 1.00 0.00 C ATOM 0 HA PRO A 38 -1.894 5.770 -4.934 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.921 6.210 -5.466 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.061 7.042 -4.277 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.012 5.063 -3.777 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.050 5.917 -2.586 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.826 3.126 -3.329 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.160 3.989 -2.165 1.00 0.00 H new ATOM 562 N HIS A 39 -1.716 5.298 -7.337 1.00 0.00 N ATOM 563 CA HIS A 39 -1.662 4.924 -8.778 1.00 0.00 C ATOM 564 C HIS A 39 -2.114 6.111 -9.631 1.00 0.00 C ATOM 565 O HIS A 39 -1.599 7.197 -9.421 1.00 0.00 O ATOM 566 CB HIS A 39 -2.587 3.732 -9.030 1.00 0.00 C ATOM 567 CG HIS A 39 -1.784 2.460 -9.010 1.00 0.00 C ATOM 568 ND1 HIS A 39 -0.548 2.355 -9.629 1.00 0.00 N ATOM 569 CD2 HIS A 39 -2.027 1.231 -8.448 1.00 0.00 C ATOM 570 CE1 HIS A 39 -0.099 1.103 -9.426 1.00 0.00 C ATOM 571 NE2 HIS A 39 -0.962 0.375 -8.712 1.00 0.00 N ATOM 572 OXT HIS A 39 -2.967 5.914 -10.480 1.00 0.00 O ATOM 0 H HIS A 39 -2.456 5.953 -7.086 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.640 4.654 -9.045 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.366 3.695 -8.268 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -3.087 3.844 -9.992 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.911 0.968 -7.886 1.00 0.00 H new ATOM 0 HE1 HIS A 39 0.845 0.731 -9.796 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -0.862 -0.598 -8.423 1.00 0.00 H new