USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=8 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 Set 1.1: A 35 LYS NZ :NH3+ 167:sc= 1.14 (180deg=0) USER MOD Set 1.2: A 37 TYR OH : rot -130:sc= -0.654! USER MOD Single : A 4 ASN :FLIP amide:sc= -1.65! C(o=-4.4!,f=-1.6!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 19:sc= 0.106 USER MOD Single : A 11 LYS NZ :NH3+ -147:sc= -0.125 (180deg=-0.717) USER MOD Single : A 12 GLN : amide:sc= -0.185 X(o=-0.19,f=-0.071) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.165 X(o=-0.17,f=0.0036) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -1.35 K(o=-1.3,f=-4!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HE2:sc= -0.0284 X(o=-0.028,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 36 N ILE A 3 -1.441 2.115 5.581 1.00 0.00 N ATOM 37 CA ILE A 3 -2.038 2.914 6.676 1.00 0.00 C ATOM 38 C ILE A 3 -2.140 2.058 7.942 1.00 0.00 C ATOM 39 O ILE A 3 -2.493 0.897 7.891 1.00 0.00 O ATOM 40 CB ILE A 3 -3.432 3.397 6.271 1.00 0.00 C ATOM 41 CG1 ILE A 3 -4.032 2.457 5.221 1.00 0.00 C ATOM 42 CG2 ILE A 3 -3.330 4.806 5.687 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.431 2.946 4.846 1.00 0.00 C ATOM 0 HA ILE A 3 -1.403 3.778 6.872 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.075 3.405 7.151 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -3.395 2.427 4.337 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.082 1.441 5.612 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.322 5.153 5.398 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.914 5.481 6.435 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.681 4.791 4.811 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -5.861 2.279 4.099 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -6.064 2.953 5.733 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.367 3.955 4.438 1.00 0.00 H new ATOM 55 N ASN A 4 -1.825 2.622 9.078 1.00 0.00 N ATOM 56 CA ASN A 4 -1.896 1.843 10.345 1.00 0.00 C ATOM 57 C ASN A 4 -3.321 1.884 10.910 1.00 0.00 C ATOM 58 O ASN A 4 -3.529 2.157 12.075 1.00 0.00 O ATOM 59 CB ASN A 4 -0.918 2.447 11.360 1.00 0.00 C ATOM 60 CG ASN A 4 -1.504 3.727 11.966 1.00 0.00 C ATOM 61 OD1 ASN A 4 -2.412 4.398 11.311 1.00 0.00 O flip ATOM 62 ND2 ASN A 4 -1.129 4.122 13.053 1.00 0.00 N flip ATOM 0 H ASN A 4 -1.521 3.590 9.181 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.628 0.805 10.148 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.710 1.725 12.149 1.00 0.00 H new ATOM 0 HB3 ASN A 4 0.032 2.669 10.873 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.420 3.601 13.568 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.524 4.975 13.450 1.00 0.00 H new ATOM 69 N VAL A 5 -4.305 1.612 10.097 1.00 0.00 N ATOM 70 CA VAL A 5 -5.711 1.634 10.593 1.00 0.00 C ATOM 71 C VAL A 5 -6.264 0.207 10.622 1.00 0.00 C ATOM 72 O VAL A 5 -5.833 -0.648 9.875 1.00 0.00 O ATOM 73 CB VAL A 5 -6.566 2.496 9.661 1.00 0.00 C ATOM 74 CG1 VAL A 5 -8.027 2.439 10.107 1.00 0.00 C ATOM 75 CG2 VAL A 5 -6.074 3.943 9.713 1.00 0.00 C ATOM 0 H VAL A 5 -4.196 1.375 9.111 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.736 2.053 11.599 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.484 2.119 8.642 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.635 3.053 9.442 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.379 1.408 10.071 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.111 2.815 11.127 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.682 4.558 9.050 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.156 4.319 10.733 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -5.033 3.985 9.394 1.00 0.00 H new ATOM 85 N LYS A 6 -7.215 -0.060 11.479 1.00 0.00 N ATOM 86 CA LYS A 6 -7.789 -1.428 11.553 1.00 0.00 C ATOM 87 C LYS A 6 -8.890 -1.576 10.502 1.00 0.00 C ATOM 88 O LYS A 6 -9.445 -0.602 10.031 1.00 0.00 O ATOM 89 CB LYS A 6 -8.376 -1.649 12.943 1.00 0.00 C ATOM 90 CG LYS A 6 -9.214 -0.433 13.339 1.00 0.00 C ATOM 91 CD LYS A 6 -10.147 -0.808 14.494 1.00 0.00 C ATOM 92 CE LYS A 6 -10.042 0.247 15.597 1.00 0.00 C ATOM 93 NZ LYS A 6 -9.639 -0.408 16.875 1.00 0.00 N ATOM 0 H LYS A 6 -7.617 0.614 12.130 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.009 -2.165 11.364 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.993 -2.548 12.951 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.576 -1.805 13.667 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.563 0.389 13.636 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.796 -0.086 12.485 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -11.175 -0.876 14.138 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.880 -1.789 14.887 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.312 1.007 15.320 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.999 0.754 15.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.568 0.309 17.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.351 -1.118 17.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.717 -0.873 16.751 1.00 0.00 H new ATOM 107 N CYS A 7 -9.199 -2.782 10.115 1.00 0.00 N ATOM 108 CA CYS A 7 -10.250 -2.982 9.077 1.00 0.00 C ATOM 109 C CYS A 7 -10.860 -4.372 9.173 1.00 0.00 C ATOM 110 O CYS A 7 -10.235 -5.319 9.611 1.00 0.00 O ATOM 111 CB CYS A 7 -9.614 -2.863 7.698 1.00 0.00 C ATOM 112 SG CYS A 7 -8.045 -3.761 7.719 1.00 0.00 S ATOM 0 H CYS A 7 -8.771 -3.636 10.471 1.00 0.00 H new ATOM 0 HA CYS A 7 -11.023 -2.230 9.233 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.277 -3.274 6.937 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.449 -1.816 7.445 1.00 0.00 H new ATOM 117 N THR A 8 -12.057 -4.503 8.694 1.00 0.00 N ATOM 118 CA THR A 8 -12.716 -5.828 8.663 1.00 0.00 C ATOM 119 C THR A 8 -12.853 -6.228 7.192 1.00 0.00 C ATOM 120 O THR A 8 -13.195 -7.345 6.861 1.00 0.00 O ATOM 121 CB THR A 8 -14.100 -5.741 9.314 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.815 -4.647 8.757 1.00 0.00 O ATOM 123 CG2 THR A 8 -13.945 -5.537 10.823 1.00 0.00 C ATOM 0 H THR A 8 -12.615 -3.737 8.317 1.00 0.00 H new ATOM 0 HA THR A 8 -12.131 -6.565 9.213 1.00 0.00 H new ATOM 0 HB THR A 8 -14.647 -6.665 9.130 1.00 0.00 H new ATOM 0 HG1 THR A 8 -15.701 -4.591 9.171 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.930 -5.475 11.285 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.396 -6.377 11.249 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.398 -4.613 11.011 1.00 0.00 H new ATOM 131 N SER A 9 -12.574 -5.301 6.305 1.00 0.00 N ATOM 132 CA SER A 9 -12.662 -5.582 4.845 1.00 0.00 C ATOM 133 C SER A 9 -12.003 -4.421 4.096 1.00 0.00 C ATOM 134 O SER A 9 -12.193 -3.277 4.455 1.00 0.00 O ATOM 135 CB SER A 9 -14.129 -5.693 4.429 1.00 0.00 C ATOM 136 OG SER A 9 -14.798 -4.476 4.734 1.00 0.00 O ATOM 0 H SER A 9 -12.286 -4.351 6.539 1.00 0.00 H new ATOM 0 HA SER A 9 -12.158 -6.520 4.610 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.201 -5.903 3.362 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.605 -6.523 4.951 1.00 0.00 H new ATOM 0 HG SER A 9 -14.139 -3.759 4.844 1.00 0.00 H new ATOM 142 N PRO A 10 -11.251 -4.739 3.078 1.00 0.00 N ATOM 143 CA PRO A 10 -10.566 -3.712 2.277 1.00 0.00 C ATOM 144 C PRO A 10 -11.594 -2.760 1.662 1.00 0.00 C ATOM 145 O PRO A 10 -11.261 -1.693 1.189 1.00 0.00 O ATOM 146 CB PRO A 10 -9.817 -4.494 1.193 1.00 0.00 C ATOM 147 CG PRO A 10 -10.084 -6.000 1.432 1.00 0.00 C ATOM 148 CD PRO A 10 -11.020 -6.126 2.644 1.00 0.00 C ATOM 0 HA PRO A 10 -9.887 -3.098 2.869 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.159 -4.197 0.202 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.749 -4.283 1.238 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.538 -6.452 0.550 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.149 -6.529 1.615 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.954 -6.618 2.374 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.565 -6.719 3.437 1.00 0.00 H new ATOM 156 N LYS A 11 -12.846 -3.134 1.675 1.00 0.00 N ATOM 157 CA LYS A 11 -13.892 -2.242 1.102 1.00 0.00 C ATOM 158 C LYS A 11 -13.961 -0.964 1.938 1.00 0.00 C ATOM 159 O LYS A 11 -13.989 0.133 1.415 1.00 0.00 O ATOM 160 CB LYS A 11 -15.247 -2.951 1.135 1.00 0.00 C ATOM 161 CG LYS A 11 -15.941 -2.792 -0.219 1.00 0.00 C ATOM 162 CD LYS A 11 -17.161 -3.713 -0.279 1.00 0.00 C ATOM 163 CE LYS A 11 -18.366 -2.930 -0.804 1.00 0.00 C ATOM 164 NZ LYS A 11 -18.704 -1.838 0.152 1.00 0.00 N ATOM 0 H LYS A 11 -13.187 -4.016 2.057 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.644 -1.997 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.110 -4.008 1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.869 -2.532 1.926 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.247 -1.756 -0.363 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -15.249 -3.035 -1.025 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -16.956 -4.564 -0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.377 -4.113 0.712 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -18.142 -2.512 -1.785 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -19.220 -3.596 -0.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.732 -1.681 0.150 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -18.397 -2.107 1.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -18.220 -0.963 -0.134 1.00 0.00 H new ATOM 178 N GLN A 12 -13.975 -1.099 3.236 1.00 0.00 N ATOM 179 CA GLN A 12 -14.027 0.099 4.114 1.00 0.00 C ATOM 180 C GLN A 12 -12.668 0.799 4.091 1.00 0.00 C ATOM 181 O GLN A 12 -12.485 1.847 4.679 1.00 0.00 O ATOM 182 CB GLN A 12 -14.346 -0.338 5.543 1.00 0.00 C ATOM 183 CG GLN A 12 -15.679 -1.086 5.557 1.00 0.00 C ATOM 184 CD GLN A 12 -16.544 -0.567 6.707 1.00 0.00 C ATOM 185 OE1 GLN A 12 -17.031 -1.337 7.511 1.00 0.00 O ATOM 186 NE2 GLN A 12 -16.756 0.716 6.821 1.00 0.00 N ATOM 0 H GLN A 12 -13.952 -1.993 3.726 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.798 0.783 3.759 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.552 -0.979 5.925 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.397 0.531 6.199 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.196 -0.947 4.608 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.506 -2.156 5.672 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.347 1.362 6.146 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.330 1.072 7.585 1.00 0.00 H new ATOM 195 N CYS A 13 -11.707 0.217 3.427 1.00 0.00 N ATOM 196 CA CYS A 13 -10.355 0.826 3.375 1.00 0.00 C ATOM 197 C CYS A 13 -10.265 1.817 2.218 1.00 0.00 C ATOM 198 O CYS A 13 -9.467 2.721 2.234 1.00 0.00 O ATOM 199 CB CYS A 13 -9.330 -0.278 3.165 1.00 0.00 C ATOM 200 SG CYS A 13 -9.285 -1.328 4.635 1.00 0.00 S ATOM 0 H CYS A 13 -11.805 -0.660 2.916 1.00 0.00 H new ATOM 0 HA CYS A 13 -10.162 1.354 4.309 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.589 -0.870 2.287 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.346 0.152 2.980 1.00 0.00 H new ATOM 205 N LEU A 14 -11.063 1.646 1.207 1.00 0.00 N ATOM 206 CA LEU A 14 -11.013 2.560 0.054 1.00 0.00 C ATOM 207 C LEU A 14 -11.254 4.024 0.458 1.00 0.00 C ATOM 208 O LEU A 14 -10.540 4.893 0.007 1.00 0.00 O ATOM 209 CB LEU A 14 -12.066 2.112 -0.929 1.00 0.00 C ATOM 210 CG LEU A 14 -11.488 0.970 -1.745 1.00 0.00 C ATOM 211 CD1 LEU A 14 -12.055 -0.350 -1.241 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.851 1.170 -3.208 1.00 0.00 C ATOM 0 H LEU A 14 -11.755 0.900 1.136 1.00 0.00 H new ATOM 0 HA LEU A 14 -10.017 2.522 -0.388 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.965 1.789 -0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.356 2.937 -1.580 1.00 0.00 H new ATOM 0 HG LEU A 14 -10.403 0.952 -1.643 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.641 -1.171 -1.826 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.791 -0.483 -0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.140 -0.343 -1.344 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -11.439 0.353 -3.800 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.936 1.184 -3.315 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -11.439 2.116 -3.559 1.00 0.00 H new ATOM 224 N PRO A 15 -12.261 4.267 1.267 1.00 0.00 N ATOM 225 CA PRO A 15 -12.599 5.642 1.692 1.00 0.00 C ATOM 226 C PRO A 15 -11.411 6.335 2.379 1.00 0.00 C ATOM 227 O PRO A 15 -11.003 7.399 1.959 1.00 0.00 O ATOM 228 CB PRO A 15 -13.785 5.480 2.651 1.00 0.00 C ATOM 229 CG PRO A 15 -14.137 3.972 2.713 1.00 0.00 C ATOM 230 CD PRO A 15 -13.134 3.217 1.824 1.00 0.00 C ATOM 0 HA PRO A 15 -12.846 6.276 0.841 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -13.529 5.854 3.642 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -14.641 6.059 2.303 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.085 3.610 3.740 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.157 3.803 2.367 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.561 2.491 2.402 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.643 2.665 1.034 1.00 0.00 H new ATOM 238 N PRO A 16 -10.890 5.724 3.414 1.00 0.00 N ATOM 239 CA PRO A 16 -9.749 6.292 4.158 1.00 0.00 C ATOM 240 C PRO A 16 -8.534 6.419 3.236 1.00 0.00 C ATOM 241 O PRO A 16 -7.877 7.440 3.185 1.00 0.00 O ATOM 242 CB PRO A 16 -9.465 5.278 5.273 1.00 0.00 C ATOM 243 CG PRO A 16 -10.468 4.106 5.113 1.00 0.00 C ATOM 244 CD PRO A 16 -11.382 4.432 3.922 1.00 0.00 C ATOM 0 HA PRO A 16 -9.962 7.287 4.550 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.439 4.915 5.207 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -9.576 5.745 6.252 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -9.937 3.169 4.943 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.056 3.979 6.022 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.325 3.658 3.156 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.425 4.499 4.231 1.00 0.00 H new ATOM 252 N CYS A 17 -8.240 5.380 2.513 1.00 0.00 N ATOM 253 CA CYS A 17 -7.085 5.394 1.588 1.00 0.00 C ATOM 254 C CYS A 17 -7.424 6.260 0.368 1.00 0.00 C ATOM 255 O CYS A 17 -6.571 6.581 -0.434 1.00 0.00 O ATOM 256 CB CYS A 17 -6.836 3.955 1.133 1.00 0.00 C ATOM 257 SG CYS A 17 -5.336 3.262 1.895 1.00 0.00 S ATOM 0 H CYS A 17 -8.764 4.505 2.526 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.202 5.800 2.081 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.695 3.337 1.392 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.740 3.927 0.048 1.00 0.00 H new ATOM 262 N LYS A 18 -8.669 6.633 0.222 1.00 0.00 N ATOM 263 CA LYS A 18 -9.072 7.469 -0.947 1.00 0.00 C ATOM 264 C LYS A 18 -9.130 8.938 -0.522 1.00 0.00 C ATOM 265 O LYS A 18 -9.189 9.830 -1.344 1.00 0.00 O ATOM 266 CB LYS A 18 -10.453 7.011 -1.440 1.00 0.00 C ATOM 267 CG LYS A 18 -11.101 8.097 -2.302 1.00 0.00 C ATOM 268 CD LYS A 18 -12.322 7.514 -3.022 1.00 0.00 C ATOM 269 CE LYS A 18 -13.347 7.018 -1.996 1.00 0.00 C ATOM 270 NZ LYS A 18 -14.431 8.031 -1.849 1.00 0.00 N ATOM 0 H LYS A 18 -9.425 6.394 0.863 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.346 7.358 -1.753 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.353 6.092 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.093 6.785 -0.588 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.400 8.940 -1.680 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.383 8.476 -3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.773 8.272 -3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.015 6.692 -3.669 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.766 6.064 -2.316 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.862 6.846 -1.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.127 7.696 -1.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.023 8.931 -1.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -14.900 8.174 -2.766 1.00 0.00 H new ATOM 284 N ALA A 19 -9.109 9.197 0.757 1.00 0.00 N ATOM 285 CA ALA A 19 -9.158 10.608 1.230 1.00 0.00 C ATOM 286 C ALA A 19 -7.749 11.205 1.198 1.00 0.00 C ATOM 287 O ALA A 19 -7.515 12.292 1.688 1.00 0.00 O ATOM 288 CB ALA A 19 -9.698 10.646 2.662 1.00 0.00 C ATOM 0 H ALA A 19 -9.060 8.493 1.493 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.813 11.188 0.580 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.734 11.678 3.010 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.701 10.220 2.684 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.043 10.067 3.313 1.00 0.00 H new ATOM 294 N GLN A 20 -6.809 10.504 0.623 1.00 0.00 N ATOM 295 CA GLN A 20 -5.418 11.032 0.561 1.00 0.00 C ATOM 296 C GLN A 20 -5.024 11.263 -0.900 1.00 0.00 C ATOM 297 O GLN A 20 -4.655 12.353 -1.289 1.00 0.00 O ATOM 298 CB GLN A 20 -4.458 10.022 1.195 1.00 0.00 C ATOM 299 CG GLN A 20 -3.277 10.763 1.826 1.00 0.00 C ATOM 300 CD GLN A 20 -2.099 9.800 1.993 1.00 0.00 C ATOM 301 OE1 GLN A 20 -1.291 9.648 1.098 1.00 0.00 O ATOM 302 NE2 GLN A 20 -1.966 9.138 3.110 1.00 0.00 N ATOM 0 H GLN A 20 -6.945 9.589 0.194 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.364 11.975 1.105 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.979 9.436 1.952 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.100 9.322 0.440 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.986 11.605 1.199 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.566 11.172 2.794 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.644 9.265 3.862 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.184 8.494 3.231 1.00 0.00 H new ATOM 311 N PHE A 21 -5.099 10.244 -1.714 1.00 0.00 N ATOM 312 CA PHE A 21 -4.729 10.407 -3.147 1.00 0.00 C ATOM 313 C PHE A 21 -5.950 10.909 -3.913 1.00 0.00 C ATOM 314 O PHE A 21 -5.976 12.009 -4.428 1.00 0.00 O ATOM 315 CB PHE A 21 -4.327 9.049 -3.723 1.00 0.00 C ATOM 316 CG PHE A 21 -3.475 8.303 -2.729 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.085 7.467 -1.789 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.084 8.440 -2.747 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.307 6.766 -0.864 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.303 7.740 -1.821 1.00 0.00 C ATOM 321 CZ PHE A 21 -1.914 6.902 -0.881 1.00 0.00 C ATOM 0 H PHE A 21 -5.401 9.307 -1.447 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.902 11.111 -3.235 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.217 8.467 -3.961 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.778 9.187 -4.654 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.160 7.363 -1.778 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.613 9.085 -3.474 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.779 6.121 -0.138 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.228 7.846 -1.831 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.310 6.360 -0.168 1.00 0.00 H new ATOM 331 N GLY A 22 -6.961 10.090 -3.988 1.00 0.00 N ATOM 332 CA GLY A 22 -8.200 10.473 -4.715 1.00 0.00 C ATOM 333 C GLY A 22 -9.045 9.215 -4.917 1.00 0.00 C ATOM 334 O GLY A 22 -8.773 8.181 -4.341 1.00 0.00 O ATOM 0 H GLY A 22 -6.980 9.160 -3.570 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.758 11.218 -4.148 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.953 10.923 -5.676 1.00 0.00 H new ATOM 338 N GLN A 23 -10.063 9.284 -5.726 1.00 0.00 N ATOM 339 CA GLN A 23 -10.904 8.076 -5.949 1.00 0.00 C ATOM 340 C GLN A 23 -10.143 7.082 -6.830 1.00 0.00 C ATOM 341 O GLN A 23 -10.587 5.974 -7.057 1.00 0.00 O ATOM 342 CB GLN A 23 -12.208 8.480 -6.640 1.00 0.00 C ATOM 343 CG GLN A 23 -13.300 7.459 -6.311 1.00 0.00 C ATOM 344 CD GLN A 23 -13.730 6.740 -7.591 1.00 0.00 C ATOM 345 OE1 GLN A 23 -12.900 6.305 -8.366 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.001 6.593 -7.848 1.00 0.00 N ATOM 0 H GLN A 23 -10.348 10.118 -6.240 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.133 7.610 -4.990 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.513 9.473 -6.311 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -12.059 8.533 -7.718 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.930 6.737 -5.583 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -14.156 7.959 -5.858 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.698 6.957 -7.199 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.297 6.114 -8.698 1.00 0.00 H new ATOM 355 N SER A 24 -9.001 7.469 -7.331 1.00 0.00 N ATOM 356 CA SER A 24 -8.217 6.551 -8.195 1.00 0.00 C ATOM 357 C SER A 24 -7.270 5.712 -7.333 1.00 0.00 C ATOM 358 O SER A 24 -6.843 4.645 -7.726 1.00 0.00 O ATOM 359 CB SER A 24 -7.402 7.378 -9.187 1.00 0.00 C ATOM 360 OG SER A 24 -6.434 8.141 -8.478 1.00 0.00 O ATOM 0 H SER A 24 -8.579 8.385 -7.177 1.00 0.00 H new ATOM 0 HA SER A 24 -8.894 5.887 -8.733 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.910 6.723 -9.906 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.059 8.038 -9.754 1.00 0.00 H new ATOM 0 HG SER A 24 -5.908 8.672 -9.112 1.00 0.00 H new ATOM 366 N ALA A 25 -6.934 6.186 -6.163 1.00 0.00 N ATOM 367 CA ALA A 25 -6.010 5.415 -5.285 1.00 0.00 C ATOM 368 C ALA A 25 -6.635 4.062 -4.941 1.00 0.00 C ATOM 369 O ALA A 25 -7.791 3.974 -4.575 1.00 0.00 O ATOM 370 CB ALA A 25 -5.757 6.200 -3.997 1.00 0.00 C ATOM 0 H ALA A 25 -7.260 7.073 -5.779 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.067 5.255 -5.807 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.081 5.636 -3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.308 7.163 -4.240 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.702 6.361 -3.478 1.00 0.00 H new ATOM 376 N GLY A 26 -5.875 3.006 -5.045 1.00 0.00 N ATOM 377 CA GLY A 26 -6.418 1.659 -4.715 1.00 0.00 C ATOM 378 C GLY A 26 -5.853 1.213 -3.367 1.00 0.00 C ATOM 379 O GLY A 26 -4.665 1.283 -3.131 1.00 0.00 O ATOM 0 H GLY A 26 -4.900 3.019 -5.345 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.507 1.691 -4.675 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.148 0.943 -5.492 1.00 0.00 H new ATOM 383 N ALA A 27 -6.691 0.767 -2.473 1.00 0.00 N ATOM 384 CA ALA A 27 -6.185 0.332 -1.141 1.00 0.00 C ATOM 385 C ALA A 27 -6.835 -1.000 -0.752 1.00 0.00 C ATOM 386 O ALA A 27 -7.923 -1.321 -1.186 1.00 0.00 O ATOM 387 CB ALA A 27 -6.526 1.401 -0.103 1.00 0.00 C ATOM 0 H ALA A 27 -7.699 0.685 -2.606 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.104 0.198 -1.184 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.159 1.089 0.875 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.056 2.344 -0.384 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.607 1.534 -0.059 1.00 0.00 H new ATOM 393 N LYS A 28 -6.172 -1.781 0.061 1.00 0.00 N ATOM 394 CA LYS A 28 -6.748 -3.095 0.477 1.00 0.00 C ATOM 395 C LYS A 28 -6.496 -3.316 1.972 1.00 0.00 C ATOM 396 O LYS A 28 -5.963 -2.466 2.654 1.00 0.00 O ATOM 397 CB LYS A 28 -6.074 -4.217 -0.314 1.00 0.00 C ATOM 398 CG LYS A 28 -6.561 -4.189 -1.764 1.00 0.00 C ATOM 399 CD LYS A 28 -6.078 -5.447 -2.488 1.00 0.00 C ATOM 400 CE LYS A 28 -5.964 -5.162 -3.987 1.00 0.00 C ATOM 401 NZ LYS A 28 -6.721 -6.194 -4.749 1.00 0.00 N ATOM 0 H LYS A 28 -5.256 -1.566 0.455 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.820 -3.097 0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.991 -4.098 -0.281 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.303 -5.182 0.138 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.649 -4.135 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.185 -3.299 -2.268 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.112 -5.759 -2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.773 -6.268 -2.315 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.356 -4.170 -4.210 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.917 -5.166 -4.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.643 -6.000 -5.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.327 -7.135 -4.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.722 -6.169 -4.467 1.00 0.00 H new ATOM 415 N CYS A 29 -6.881 -4.452 2.490 1.00 0.00 N ATOM 416 CA CYS A 29 -6.670 -4.725 3.931 1.00 0.00 C ATOM 417 C CYS A 29 -6.483 -6.217 4.180 1.00 0.00 C ATOM 418 O CYS A 29 -7.354 -7.022 3.916 1.00 0.00 O ATOM 419 CB CYS A 29 -7.876 -4.191 4.719 1.00 0.00 C ATOM 420 SG CYS A 29 -8.173 -5.133 6.244 1.00 0.00 S ATOM 0 H CYS A 29 -7.334 -5.203 1.970 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.763 -4.221 4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.709 -3.143 4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.765 -4.232 4.090 1.00 0.00 H new ATOM 425 N MET A 30 -5.369 -6.577 4.743 1.00 0.00 N ATOM 426 CA MET A 30 -5.141 -8.002 5.078 1.00 0.00 C ATOM 427 C MET A 30 -5.782 -8.222 6.442 1.00 0.00 C ATOM 428 O MET A 30 -5.210 -7.862 7.448 1.00 0.00 O ATOM 429 CB MET A 30 -3.639 -8.289 5.152 1.00 0.00 C ATOM 430 CG MET A 30 -2.938 -7.653 3.950 1.00 0.00 C ATOM 431 SD MET A 30 -1.989 -8.918 3.066 1.00 0.00 S ATOM 432 CE MET A 30 -3.156 -9.166 1.707 1.00 0.00 C ATOM 0 H MET A 30 -4.606 -5.945 4.986 1.00 0.00 H new ATOM 0 HA MET A 30 -5.568 -8.664 4.324 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.227 -7.891 6.079 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.464 -9.365 5.161 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.673 -7.202 3.283 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.277 -6.853 4.283 1.00 0.00 H new ATOM 0 HE1 MET A 30 -2.765 -9.921 1.025 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.114 -9.499 2.106 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.293 -8.228 1.169 1.00 0.00 H new ATOM 442 N ASN A 31 -6.980 -8.771 6.457 1.00 0.00 N ATOM 443 CA ASN A 31 -7.747 -8.992 7.734 1.00 0.00 C ATOM 444 C ASN A 31 -7.013 -8.400 8.940 1.00 0.00 C ATOM 445 O ASN A 31 -6.569 -9.111 9.820 1.00 0.00 O ATOM 446 CB ASN A 31 -7.938 -10.494 7.951 1.00 0.00 C ATOM 447 CG ASN A 31 -8.549 -10.737 9.332 1.00 0.00 C ATOM 448 OD1 ASN A 31 -9.072 -9.829 9.946 1.00 0.00 O ATOM 449 ND2 ASN A 31 -8.505 -11.933 9.851 1.00 0.00 N ATOM 0 H ASN A 31 -7.469 -9.082 5.618 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.711 -8.492 7.643 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.587 -10.904 7.177 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.981 -11.009 7.870 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.910 -12.105 10.771 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -8.066 -12.696 9.336 1.00 0.00 H new ATOM 456 N GLY A 32 -6.878 -7.095 8.985 1.00 0.00 N ATOM 457 CA GLY A 32 -6.170 -6.467 10.128 1.00 0.00 C ATOM 458 C GLY A 32 -5.931 -4.967 9.883 1.00 0.00 C ATOM 459 O GLY A 32 -6.130 -4.160 10.769 1.00 0.00 O ATOM 0 H GLY A 32 -7.228 -6.447 8.280 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.755 -6.600 11.038 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.215 -6.968 10.287 1.00 0.00 H new ATOM 463 N LYS A 33 -5.495 -4.576 8.709 1.00 0.00 N ATOM 464 CA LYS A 33 -5.245 -3.124 8.469 1.00 0.00 C ATOM 465 C LYS A 33 -5.395 -2.813 6.983 1.00 0.00 C ATOM 466 O LYS A 33 -5.332 -3.693 6.149 1.00 0.00 O ATOM 467 CB LYS A 33 -3.836 -2.759 8.936 1.00 0.00 C ATOM 468 CG LYS A 33 -3.804 -2.710 10.465 1.00 0.00 C ATOM 469 CD LYS A 33 -2.449 -2.175 10.931 1.00 0.00 C ATOM 470 CE LYS A 33 -1.710 -3.261 11.714 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.649 -2.635 12.552 1.00 0.00 N ATOM 0 H LYS A 33 -5.304 -5.192 7.918 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.971 -2.537 9.031 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.118 -3.493 8.570 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.543 -1.793 8.524 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.606 -2.071 10.836 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -3.974 -3.706 10.875 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.855 -1.864 10.072 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.590 -1.294 11.557 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.410 -3.810 12.344 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.267 -3.982 11.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.146 -3.374 13.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 0.024 -2.130 11.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.083 -1.963 13.217 1.00 0.00 H new ATOM 485 N CYS A 34 -5.604 -1.570 6.650 1.00 0.00 N ATOM 486 CA CYS A 34 -5.777 -1.198 5.218 1.00 0.00 C ATOM 487 C CYS A 34 -4.420 -0.909 4.581 1.00 0.00 C ATOM 488 O CYS A 34 -3.389 -0.996 5.218 1.00 0.00 O ATOM 489 CB CYS A 34 -6.647 0.047 5.127 1.00 0.00 C ATOM 490 SG CYS A 34 -8.220 -0.250 5.967 1.00 0.00 S ATOM 0 H CYS A 34 -5.663 -0.794 7.309 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.250 -2.025 4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -6.135 0.895 5.582 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.824 0.304 4.083 1.00 0.00 H new ATOM 495 N LYS A 35 -4.415 -0.574 3.319 1.00 0.00 N ATOM 496 CA LYS A 35 -3.132 -0.289 2.624 1.00 0.00 C ATOM 497 C LYS A 35 -3.375 0.722 1.509 1.00 0.00 C ATOM 498 O LYS A 35 -4.233 0.544 0.671 1.00 0.00 O ATOM 499 CB LYS A 35 -2.592 -1.579 2.016 1.00 0.00 C ATOM 500 CG LYS A 35 -1.065 -1.601 2.098 1.00 0.00 C ATOM 501 CD LYS A 35 -0.590 -3.040 2.318 1.00 0.00 C ATOM 502 CE LYS A 35 0.879 -3.038 2.748 1.00 0.00 C ATOM 503 NZ LYS A 35 1.664 -3.933 1.852 1.00 0.00 N ATOM 0 H LYS A 35 -5.249 -0.486 2.739 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.413 0.114 3.337 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.004 -2.439 2.543 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.909 -1.661 0.976 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.634 -1.200 1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -0.724 -0.965 2.915 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -1.202 -3.523 3.080 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.710 -3.617 1.401 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.279 -2.025 2.707 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.966 -3.374 3.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.680 -3.766 1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.441 -4.925 2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 1.419 -3.734 0.861 1.00 0.00 H new ATOM 517 N CYS A 36 -2.619 1.774 1.490 1.00 0.00 N ATOM 518 CA CYS A 36 -2.799 2.798 0.420 1.00 0.00 C ATOM 519 C CYS A 36 -1.795 2.552 -0.710 1.00 0.00 C ATOM 520 O CYS A 36 -0.599 2.543 -0.501 1.00 0.00 O ATOM 521 CB CYS A 36 -2.564 4.202 0.990 1.00 0.00 C ATOM 522 SG CYS A 36 -3.991 4.768 1.961 1.00 0.00 S ATOM 0 H CYS A 36 -1.882 1.975 2.166 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.816 2.723 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.673 4.197 1.618 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.376 4.901 0.175 1.00 0.00 H new ATOM 527 N TYR A 37 -2.276 2.360 -1.910 1.00 0.00 N ATOM 528 CA TYR A 37 -1.369 2.127 -3.058 1.00 0.00 C ATOM 529 C TYR A 37 -1.577 3.235 -4.097 1.00 0.00 C ATOM 530 O TYR A 37 -2.461 3.143 -4.926 1.00 0.00 O ATOM 531 CB TYR A 37 -1.703 0.778 -3.684 1.00 0.00 C ATOM 532 CG TYR A 37 -1.162 -0.335 -2.820 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.219 -0.466 -2.631 1.00 0.00 C ATOM 534 CD2 TYR A 37 -2.040 -1.238 -2.209 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.721 -1.499 -1.831 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.538 -2.271 -1.409 1.00 0.00 C ATOM 537 CZ TYR A 37 -0.157 -2.401 -1.219 1.00 0.00 C ATOM 538 OH TYR A 37 0.338 -3.419 -0.429 1.00 0.00 O ATOM 0 H TYR A 37 -3.270 2.356 -2.140 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.332 2.132 -2.722 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.783 0.674 -3.792 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -1.275 0.715 -4.684 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.897 0.230 -3.102 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.105 -1.138 -2.355 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.786 -1.600 -1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.216 -2.968 -0.938 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.061 -4.271 -0.705 1.00 0.00 H new ATOM 548 N PRO A 38 -0.761 4.257 -4.015 1.00 0.00 N ATOM 549 CA PRO A 38 -0.842 5.401 -4.941 1.00 0.00 C ATOM 550 C PRO A 38 -0.642 4.931 -6.385 1.00 0.00 C ATOM 551 O PRO A 38 -0.184 3.834 -6.633 1.00 0.00 O ATOM 552 CB PRO A 38 0.298 6.336 -4.512 1.00 0.00 C ATOM 553 CG PRO A 38 1.013 5.683 -3.301 1.00 0.00 C ATOM 554 CD PRO A 38 0.304 4.352 -3.001 1.00 0.00 C ATOM 0 HA PRO A 38 -1.812 5.897 -4.904 1.00 0.00 H new ATOM 0 HB2 PRO A 38 0.998 6.487 -5.334 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -0.093 7.317 -4.242 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.066 5.513 -3.525 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.974 6.341 -2.433 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.994 3.511 -3.072 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.108 4.342 -1.992 1.00 0.00 H new ATOM 562 N HIS A 39 -0.984 5.754 -7.338 1.00 0.00 N ATOM 563 CA HIS A 39 -0.815 5.356 -8.764 1.00 0.00 C ATOM 564 C HIS A 39 -0.128 6.487 -9.532 1.00 0.00 C ATOM 565 O HIS A 39 -0.071 6.402 -10.747 1.00 0.00 O ATOM 566 CB HIS A 39 -2.188 5.082 -9.384 1.00 0.00 C ATOM 567 CG HIS A 39 -2.260 3.648 -9.831 1.00 0.00 C ATOM 568 ND1 HIS A 39 -2.015 2.592 -8.967 1.00 0.00 N ATOM 569 CD2 HIS A 39 -2.548 3.080 -11.046 1.00 0.00 C ATOM 570 CE1 HIS A 39 -2.160 1.453 -9.668 1.00 0.00 C ATOM 571 NE2 HIS A 39 -2.486 1.693 -10.942 1.00 0.00 N ATOM 572 OXT HIS A 39 0.331 7.419 -8.891 1.00 0.00 O ATOM 0 H HIS A 39 -1.373 6.685 -7.191 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.204 4.455 -8.819 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.974 5.287 -8.658 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.355 5.747 -10.231 1.00 0.00 H new ATOM 0 HD1 HIS A 39 -1.770 2.665 -7.980 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.787 3.626 -11.947 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.029 0.465 -9.252 1.00 0.00 H new