USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 300 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 22 CYS SG : rot 139:sc= -0.763 USER MOD Set 1.2: A 25 CYS SG : rot 136:sc= 0.196 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -2.06 K(o=-1.9,f=-2.5) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.722 K(o=-1.9,f=-8.2!) USER MOD Set 2.1: A 11 CYS SG : rot 0:sc= -0.066 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -1.11 USER MOD Set 2.3: A 31 CYS SG : rot -82:sc= 1.49 USER MOD Set 2.4: A 34 CYS SG : rot 84:sc= -2.73! USER MOD Single : A 12 CYS SG : rot -36:sc= 0.0404 USER MOD Single : A 15 ASN : amide:sc= -2.27! X(o=-2.3!,f=-2.7) USER MOD Single : A 19 THR OG1 : rot 3:sc= 0.884 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -3.06! C(o=-3.1!,f=-1.5!) USER MOD Single : A 45 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00135) USER MOD Single : A 48 GLN : amide:sc= -0.466 X(o=-0.47,f=-0.4) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.00498 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.522 -8.917 7.552 1.00 0.00 N ATOM 86 CA PRO A 9 -8.208 -8.154 6.505 1.00 0.00 C ATOM 87 C PRO A 9 -8.662 -6.782 6.990 1.00 0.00 C ATOM 88 O PRO A 9 -9.192 -5.984 6.217 1.00 0.00 O ATOM 89 CB PRO A 9 -9.417 -9.028 6.163 1.00 0.00 C ATOM 90 CG PRO A 9 -9.668 -9.826 7.395 1.00 0.00 C ATOM 91 CD PRO A 9 -8.320 -10.065 8.016 1.00 0.00 C ATOM 0 HA PRO A 9 -7.556 -7.953 5.655 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.283 -8.420 5.902 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -9.210 -9.673 5.309 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.324 -9.289 8.081 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.160 -10.769 7.156 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.379 -10.100 9.104 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.889 -11.012 7.690 1.00 0.00 H new ATOM 99 N TRP A 10 -8.451 -6.515 8.274 1.00 0.00 N ATOM 100 CA TRP A 10 -8.840 -5.238 8.862 1.00 0.00 C ATOM 101 C TRP A 10 -7.663 -4.591 9.584 1.00 0.00 C ATOM 102 O TRP A 10 -6.577 -5.166 9.661 1.00 0.00 O ATOM 103 CB TRP A 10 -10.005 -5.434 9.834 1.00 0.00 C ATOM 104 CG TRP A 10 -10.013 -6.783 10.487 1.00 0.00 C ATOM 105 CD1 TRP A 10 -8.949 -7.427 11.051 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.139 -7.653 10.641 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.346 -8.645 11.547 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.685 -8.808 11.309 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.487 -7.569 10.283 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.532 -9.867 11.622 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.327 -8.622 10.594 1.00 0.00 C ATOM 112 CH2 TRP A 10 -12.847 -9.758 11.259 1.00 0.00 C ATOM 0 H TRP A 10 -8.013 -7.165 8.927 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.156 -4.576 8.056 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.959 -4.665 10.605 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.944 -5.292 9.298 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.943 -7.036 11.100 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.741 -9.319 12.017 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.866 -6.696 9.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.164 -10.744 12.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.370 -8.568 10.320 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.528 -10.564 11.490 1.00 0.00 H new ATOM 123 N CYS A 11 -7.885 -3.392 10.113 1.00 0.00 N ATOM 124 CA CYS A 11 -6.843 -2.667 10.829 1.00 0.00 C ATOM 125 C CYS A 11 -6.276 -3.511 11.967 1.00 0.00 C ATOM 126 O CYS A 11 -7.016 -3.981 12.832 1.00 0.00 O ATOM 127 CB CYS A 11 -7.396 -1.351 11.381 1.00 0.00 C ATOM 128 SG CYS A 11 -6.129 -0.255 12.098 1.00 0.00 S ATOM 0 H CYS A 11 -8.778 -2.902 10.059 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.038 -2.449 10.127 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.909 -0.820 10.579 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.142 -1.574 12.144 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.962 -0.820 12.002 1.00 0.00 H new ATOM 133 N CYS A 12 -4.961 -3.697 11.959 1.00 0.00 N ATOM 134 CA CYS A 12 -4.295 -4.485 12.990 1.00 0.00 C ATOM 135 C CYS A 12 -4.420 -3.813 14.354 1.00 0.00 C ATOM 136 O CYS A 12 -3.963 -4.347 15.364 1.00 0.00 O ATOM 137 CB CYS A 12 -2.819 -4.681 12.638 1.00 0.00 C ATOM 138 SG CYS A 12 -1.955 -5.856 13.706 1.00 0.00 S ATOM 0 H CYS A 12 -4.335 -3.313 11.251 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.782 -5.459 13.039 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.745 -5.023 11.606 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.313 -3.717 12.692 1.00 0.00 H new ATOM 0 HG CYS A 12 -2.412 -5.757 14.919 1.00 0.00 H new ATOM 144 N ILE A 13 -5.039 -2.637 14.374 1.00 0.00 N ATOM 145 CA ILE A 13 -5.223 -1.892 15.613 1.00 0.00 C ATOM 146 C ILE A 13 -6.632 -2.083 16.165 1.00 0.00 C ATOM 147 O ILE A 13 -6.814 -2.609 17.263 1.00 0.00 O ATOM 148 CB ILE A 13 -4.964 -0.388 15.409 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.533 -0.157 14.918 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.215 0.373 16.702 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.518 -0.066 16.036 1.00 0.00 C ATOM 0 H ILE A 13 -5.421 -2.180 13.546 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.499 -2.284 16.327 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.653 -0.015 14.651 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.252 -0.970 14.248 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.502 0.763 14.334 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.028 1.435 16.542 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.250 0.230 17.013 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.548 0.000 17.479 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.526 0.098 15.615 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.775 0.764 16.694 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.521 -0.995 16.606 1.00 0.00 H new ATOM 163 N CYS A 14 -7.626 -1.654 15.395 1.00 0.00 N ATOM 164 CA CYS A 14 -9.020 -1.778 15.805 1.00 0.00 C ATOM 165 C CYS A 14 -9.663 -3.014 15.181 1.00 0.00 C ATOM 166 O CYS A 14 -10.629 -3.559 15.713 1.00 0.00 O ATOM 167 CB CYS A 14 -9.804 -0.526 15.408 1.00 0.00 C ATOM 168 SG CYS A 14 -9.502 0.029 13.699 1.00 0.00 S ATOM 0 H CYS A 14 -7.492 -1.217 14.483 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.045 -1.885 16.889 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.869 -0.723 15.532 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.547 0.283 16.092 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.210 1.092 13.456 1.00 0.00 H new ATOM 173 N ASN A 15 -9.118 -3.450 14.050 1.00 0.00 N ATOM 174 CA ASN A 15 -9.637 -4.621 13.353 1.00 0.00 C ATOM 175 C ASN A 15 -11.051 -4.365 12.840 1.00 0.00 C ATOM 176 O ASN A 15 -11.886 -5.268 12.818 1.00 0.00 O ATOM 177 CB ASN A 15 -9.632 -5.837 14.282 1.00 0.00 C ATOM 178 CG ASN A 15 -8.332 -6.614 14.209 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.330 -7.821 13.963 1.00 0.00 O ATOM 180 ND2 ASN A 15 -7.218 -5.925 14.423 1.00 0.00 N ATOM 0 H ASN A 15 -8.317 -3.010 13.597 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.990 -4.822 12.499 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -9.799 -5.508 15.308 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -10.461 -6.495 14.020 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.313 -6.394 14.387 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -7.267 -4.926 14.623 1.00 0.00 H new ATOM 187 N GLU A 16 -11.311 -3.128 12.428 1.00 0.00 N ATOM 188 CA GLU A 16 -12.623 -2.754 11.915 1.00 0.00 C ATOM 189 C GLU A 16 -12.631 -2.754 10.389 1.00 0.00 C ATOM 190 O GLU A 16 -13.350 -3.533 9.761 1.00 0.00 O ATOM 191 CB GLU A 16 -13.025 -1.373 12.437 1.00 0.00 C ATOM 192 CG GLU A 16 -13.382 -1.362 13.914 1.00 0.00 C ATOM 193 CD GLU A 16 -14.332 -0.237 14.277 1.00 0.00 C ATOM 194 OE1 GLU A 16 -15.467 -0.228 13.757 1.00 0.00 O ATOM 195 OE2 GLU A 16 -13.939 0.635 15.080 1.00 0.00 O ATOM 0 H GLU A 16 -10.630 -2.368 12.440 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.345 -3.492 12.265 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.205 -0.676 12.265 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.878 -1.011 11.863 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.836 -2.316 14.181 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.470 -1.267 14.504 1.00 0.00 H new ATOM 202 N ASP A 17 -11.828 -1.876 9.799 1.00 0.00 N ATOM 203 CA ASP A 17 -11.741 -1.775 8.346 1.00 0.00 C ATOM 204 C ASP A 17 -10.438 -1.103 7.926 1.00 0.00 C ATOM 205 O ASP A 17 -10.285 0.111 8.052 1.00 0.00 O ATOM 206 CB ASP A 17 -12.934 -0.990 7.797 1.00 0.00 C ATOM 207 CG ASP A 17 -12.920 0.463 8.228 1.00 0.00 C ATOM 208 OD1 ASP A 17 -12.372 0.755 9.312 1.00 0.00 O ATOM 209 OD2 ASP A 17 -13.455 1.308 7.481 1.00 0.00 O ATOM 0 H ASP A 17 -11.228 -1.224 10.304 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.758 -2.784 7.934 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -12.930 -1.043 6.708 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -13.859 -1.457 8.135 1.00 0.00 H new ATOM 214 N ALA A 18 -9.501 -1.903 7.425 1.00 0.00 N ATOM 215 CA ALA A 18 -8.211 -1.386 6.985 1.00 0.00 C ATOM 216 C ALA A 18 -8.325 -0.719 5.618 1.00 0.00 C ATOM 217 O ALA A 18 -8.875 -1.294 4.679 1.00 0.00 O ATOM 218 CB ALA A 18 -7.180 -2.504 6.945 1.00 0.00 C ATOM 0 H ALA A 18 -9.612 -2.911 7.314 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.885 -0.632 7.702 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.222 -2.103 6.615 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.070 -2.933 7.941 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.509 -3.277 6.251 1.00 0.00 H new ATOM 224 N THR A 19 -7.801 0.498 5.514 1.00 0.00 N ATOM 225 CA THR A 19 -7.845 1.244 4.262 1.00 0.00 C ATOM 226 C THR A 19 -6.442 1.602 3.786 1.00 0.00 C ATOM 227 O THR A 19 -6.274 2.353 2.824 1.00 0.00 O ATOM 228 CB THR A 19 -8.670 2.537 4.407 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.492 3.364 3.252 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.260 3.304 5.655 1.00 0.00 C ATOM 0 H THR A 19 -7.341 0.988 6.281 1.00 0.00 H new ATOM 0 HA THR A 19 -8.322 0.597 3.526 1.00 0.00 H new ATOM 0 HB THR A 19 -9.721 2.263 4.498 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.920 2.902 2.604 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.856 4.213 5.736 1.00 0.00 H new ATOM 0 HG22 THR A 19 -8.425 2.682 6.535 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.204 3.567 5.590 1.00 0.00 H new ATOM 238 N LEU A 20 -5.436 1.060 4.463 1.00 0.00 N ATOM 239 CA LEU A 20 -4.045 1.322 4.108 1.00 0.00 C ATOM 240 C LEU A 20 -3.161 0.129 4.456 1.00 0.00 C ATOM 241 O LEU A 20 -3.462 -0.633 5.375 1.00 0.00 O ATOM 242 CB LEU A 20 -3.541 2.573 4.830 1.00 0.00 C ATOM 243 CG LEU A 20 -4.443 3.805 4.747 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.151 4.758 5.896 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.264 4.508 3.410 1.00 0.00 C ATOM 0 H LEU A 20 -5.557 0.436 5.261 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.995 1.486 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.392 2.326 5.881 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.564 2.834 4.423 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.480 3.479 4.827 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.802 5.629 5.821 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.331 4.251 6.844 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.110 5.078 5.848 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.914 5.382 3.369 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.226 4.822 3.300 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.524 3.824 2.602 1.00 0.00 H new ATOM 257 N ARG A 21 -2.067 -0.025 3.717 1.00 0.00 N ATOM 258 CA ARG A 21 -1.138 -1.125 3.948 1.00 0.00 C ATOM 259 C ARG A 21 0.293 -0.610 4.075 1.00 0.00 C ATOM 260 O ARG A 21 0.917 -0.229 3.084 1.00 0.00 O ATOM 261 CB ARG A 21 -1.226 -2.143 2.810 1.00 0.00 C ATOM 262 CG ARG A 21 -0.283 -3.324 2.974 1.00 0.00 C ATOM 263 CD ARG A 21 -0.630 -4.451 2.015 1.00 0.00 C ATOM 264 NE ARG A 21 0.176 -5.645 2.259 1.00 0.00 N ATOM 265 CZ ARG A 21 1.370 -5.850 1.713 1.00 0.00 C ATOM 266 NH1 ARG A 21 1.893 -4.945 0.897 1.00 0.00 N ATOM 267 NH2 ARG A 21 2.042 -6.961 1.983 1.00 0.00 N ATOM 0 H ARG A 21 -1.802 0.598 2.954 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.415 -1.611 4.883 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.249 -2.513 2.743 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.006 -1.642 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.743 -2.999 2.799 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.331 -3.690 4.000 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.686 -4.700 2.115 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.478 -4.114 0.990 1.00 0.00 H new ATOM 0 HE ARG A 21 -0.198 -6.360 2.882 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.379 -4.089 0.687 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.810 -5.104 0.479 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.642 -7.659 2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.958 -7.117 1.563 1.00 0.00 H new ATOM 281 N CYS A 22 0.807 -0.601 5.300 1.00 0.00 N ATOM 282 CA CYS A 22 2.163 -0.132 5.558 1.00 0.00 C ATOM 283 C CYS A 22 3.189 -1.188 5.155 1.00 0.00 C ATOM 284 O CYS A 22 3.135 -2.328 5.616 1.00 0.00 O ATOM 285 CB CYS A 22 2.332 0.220 7.037 1.00 0.00 C ATOM 286 SG CYS A 22 3.902 1.055 7.429 1.00 0.00 S ATOM 0 H CYS A 22 0.304 -0.914 6.131 1.00 0.00 H new ATOM 0 HA CYS A 22 2.331 0.762 4.958 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.506 0.861 7.343 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.262 -0.694 7.627 1.00 0.00 H new ATOM 0 HG CYS A 22 3.684 2.012 8.282 1.00 0.00 H new ATOM 291 N ALA A 23 4.123 -0.799 4.293 1.00 0.00 N ATOM 292 CA ALA A 23 5.162 -1.710 3.830 1.00 0.00 C ATOM 293 C ALA A 23 6.249 -1.885 4.885 1.00 0.00 C ATOM 294 O ALA A 23 6.783 -2.978 5.065 1.00 0.00 O ATOM 295 CB ALA A 23 5.765 -1.205 2.527 1.00 0.00 C ATOM 0 H ALA A 23 4.181 0.141 3.901 1.00 0.00 H new ATOM 0 HA ALA A 23 4.704 -2.683 3.653 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.540 -1.895 2.193 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.986 -1.138 1.767 1.00 0.00 H new ATOM 0 HB3 ALA A 23 6.202 -0.219 2.686 1.00 0.00 H new ATOM 301 N GLY A 24 6.572 -0.799 5.581 1.00 0.00 N ATOM 302 CA GLY A 24 7.595 -0.854 6.609 1.00 0.00 C ATOM 303 C GLY A 24 7.178 -1.700 7.796 1.00 0.00 C ATOM 304 O GLY A 24 8.022 -2.168 8.561 1.00 0.00 O ATOM 0 H GLY A 24 6.144 0.118 5.451 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.513 -1.259 6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.820 0.157 6.948 1.00 0.00 H new ATOM 308 N CYS A 25 5.873 -1.896 7.952 1.00 0.00 N ATOM 309 CA CYS A 25 5.346 -2.689 9.056 1.00 0.00 C ATOM 310 C CYS A 25 4.943 -4.082 8.581 1.00 0.00 C ATOM 311 O CYS A 25 4.001 -4.679 9.102 1.00 0.00 O ATOM 312 CB CYS A 25 4.142 -1.986 9.687 1.00 0.00 C ATOM 313 SG CYS A 25 4.582 -0.727 10.928 1.00 0.00 S ATOM 0 H CYS A 25 5.161 -1.517 7.328 1.00 0.00 H new ATOM 0 HA CYS A 25 6.132 -2.792 9.804 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.556 -1.514 8.898 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.502 -2.734 10.155 1.00 0.00 H new ATOM 0 HG CYS A 25 3.863 0.339 10.738 1.00 0.00 H new ATOM 318 N ASP A 26 5.664 -4.594 7.589 1.00 0.00 N ATOM 319 CA ASP A 26 5.384 -5.917 7.043 1.00 0.00 C ATOM 320 C ASP A 26 3.998 -5.960 6.407 1.00 0.00 C ATOM 321 O ASP A 26 3.230 -6.895 6.629 1.00 0.00 O ATOM 322 CB ASP A 26 5.487 -6.977 8.141 1.00 0.00 C ATOM 323 CG ASP A 26 6.923 -7.261 8.538 1.00 0.00 C ATOM 324 OD1 ASP A 26 7.785 -7.331 7.636 1.00 0.00 O ATOM 325 OD2 ASP A 26 7.184 -7.413 9.749 1.00 0.00 O ATOM 0 H ASP A 26 6.447 -4.113 7.147 1.00 0.00 H new ATOM 0 HA ASP A 26 6.125 -6.129 6.272 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.930 -6.644 9.017 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.019 -7.899 7.797 1.00 0.00 H new ATOM 330 N GLY A 27 3.684 -4.939 5.614 1.00 0.00 N ATOM 331 CA GLY A 27 2.391 -4.880 4.958 1.00 0.00 C ATOM 332 C GLY A 27 1.240 -4.878 5.945 1.00 0.00 C ATOM 333 O GLY A 27 0.177 -5.436 5.671 1.00 0.00 O ATOM 0 H GLY A 27 4.302 -4.152 5.415 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.340 -3.982 4.343 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.288 -5.732 4.286 1.00 0.00 H new ATOM 337 N ASP A 28 1.452 -4.252 7.098 1.00 0.00 N ATOM 338 CA ASP A 28 0.424 -4.181 8.129 1.00 0.00 C ATOM 339 C ASP A 28 -0.728 -3.284 7.688 1.00 0.00 C ATOM 340 O ASP A 28 -0.548 -2.084 7.477 1.00 0.00 O ATOM 341 CB ASP A 28 1.020 -3.661 9.438 1.00 0.00 C ATOM 342 CG ASP A 28 1.599 -4.772 10.293 1.00 0.00 C ATOM 343 OD1 ASP A 28 1.136 -5.924 10.161 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.515 -4.489 11.093 1.00 0.00 O ATOM 0 H ASP A 28 2.326 -3.787 7.341 1.00 0.00 H new ATOM 0 HA ASP A 28 0.036 -5.187 8.290 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.801 -2.934 9.215 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.248 -3.137 10.002 1.00 0.00 H new ATOM 349 N LEU A 29 -1.911 -3.872 7.550 1.00 0.00 N ATOM 350 CA LEU A 29 -3.093 -3.126 7.133 1.00 0.00 C ATOM 351 C LEU A 29 -3.585 -2.216 8.253 1.00 0.00 C ATOM 352 O LEU A 29 -3.982 -2.686 9.320 1.00 0.00 O ATOM 353 CB LEU A 29 -4.206 -4.089 6.715 1.00 0.00 C ATOM 354 CG LEU A 29 -3.807 -5.192 5.735 1.00 0.00 C ATOM 355 CD1 LEU A 29 -4.961 -6.159 5.521 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.358 -4.593 4.411 1.00 0.00 C ATOM 0 H LEU A 29 -2.077 -4.864 7.721 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.819 -2.505 6.280 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.610 -4.557 7.613 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.013 -3.508 6.268 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.971 -5.745 6.162 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.658 -6.937 4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.236 -6.614 6.473 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.817 -5.620 5.116 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.078 -5.393 3.726 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.174 -4.014 3.978 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.500 -3.942 4.579 1.00 0.00 H new ATOM 368 N TYR A 30 -3.560 -0.912 8.002 1.00 0.00 N ATOM 369 CA TYR A 30 -4.004 0.065 8.990 1.00 0.00 C ATOM 370 C TYR A 30 -5.196 0.863 8.469 1.00 0.00 C ATOM 371 O TYR A 30 -5.560 0.764 7.297 1.00 0.00 O ATOM 372 CB TYR A 30 -2.859 1.014 9.350 1.00 0.00 C ATOM 373 CG TYR A 30 -1.860 0.417 10.315 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.069 0.478 11.688 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.707 -0.206 9.855 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.158 -0.065 12.574 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.209 -0.753 10.734 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.021 -0.680 12.092 1.00 0.00 C ATOM 379 OH TYR A 30 0.889 -1.222 12.970 1.00 0.00 O ATOM 0 H TYR A 30 -3.237 -0.507 7.123 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.314 -0.475 9.884 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.340 1.307 8.437 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.274 1.923 9.786 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.958 0.958 12.069 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.523 -0.264 8.792 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.335 -0.008 13.638 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.100 -1.235 10.359 1.00 0.00 H new ATOM 0 HH TYR A 30 1.632 -1.618 12.468 1.00 0.00 H new ATOM 389 N CYS A 31 -5.799 1.655 9.349 1.00 0.00 N ATOM 390 CA CYS A 31 -6.950 2.471 8.982 1.00 0.00 C ATOM 391 C CYS A 31 -6.538 3.924 8.763 1.00 0.00 C ATOM 392 O CYS A 31 -5.352 4.252 8.774 1.00 0.00 O ATOM 393 CB CYS A 31 -8.025 2.392 10.067 1.00 0.00 C ATOM 394 SG CYS A 31 -7.437 2.842 11.731 1.00 0.00 S ATOM 0 H CYS A 31 -5.509 1.749 10.322 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.357 2.082 8.049 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.850 3.050 9.795 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.423 1.378 10.096 1.00 0.00 H new ATOM 0 HG CYS A 31 -6.842 1.821 12.272 1.00 0.00 H new ATOM 399 N ALA A 32 -7.527 4.790 8.565 1.00 0.00 N ATOM 400 CA ALA A 32 -7.268 6.208 8.346 1.00 0.00 C ATOM 401 C ALA A 32 -7.121 6.950 9.670 1.00 0.00 C ATOM 402 O ALA A 32 -6.759 8.126 9.696 1.00 0.00 O ATOM 403 CB ALA A 32 -8.382 6.825 7.513 1.00 0.00 C ATOM 0 H ALA A 32 -8.514 4.534 8.552 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.328 6.301 7.802 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.176 7.884 7.357 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.437 6.320 6.549 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.332 6.713 8.036 1.00 0.00 H new ATOM 409 N ARG A 33 -7.405 6.255 10.767 1.00 0.00 N ATOM 410 CA ARG A 33 -7.306 6.849 12.095 1.00 0.00 C ATOM 411 C ARG A 33 -6.034 6.391 12.802 1.00 0.00 C ATOM 412 O ARG A 33 -5.047 7.125 12.864 1.00 0.00 O ATOM 413 CB ARG A 33 -8.531 6.480 12.934 1.00 0.00 C ATOM 414 CG ARG A 33 -8.518 7.084 14.329 1.00 0.00 C ATOM 415 CD ARG A 33 -7.845 6.159 15.331 1.00 0.00 C ATOM 416 NE ARG A 33 -8.160 6.525 16.709 1.00 0.00 N ATOM 417 CZ ARG A 33 -9.373 6.417 17.240 1.00 0.00 C ATOM 418 NH1 ARG A 33 -10.380 5.957 16.511 1.00 0.00 N ATOM 419 NH2 ARG A 33 -9.580 6.770 18.502 1.00 0.00 N ATOM 0 H ARG A 33 -7.705 5.280 10.762 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.266 7.932 11.980 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.430 6.809 12.413 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.590 5.395 13.018 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -7.996 8.040 14.308 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.540 7.286 14.649 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.162 5.133 15.147 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.765 6.190 15.185 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.407 6.883 17.296 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.224 5.685 15.540 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.310 5.875 16.921 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.807 7.125 19.066 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.512 6.687 18.909 1.00 0.00 H new ATOM 433 N CYS A 34 -6.065 5.174 13.334 1.00 0.00 N ATOM 434 CA CYS A 34 -4.916 4.618 14.038 1.00 0.00 C ATOM 435 C CYS A 34 -3.616 4.960 13.315 1.00 0.00 C ATOM 436 O CYS A 34 -2.592 5.222 13.945 1.00 0.00 O ATOM 437 CB CYS A 34 -5.056 3.100 14.167 1.00 0.00 C ATOM 438 SG CYS A 34 -6.623 2.560 14.924 1.00 0.00 S ATOM 0 H CYS A 34 -6.874 4.554 13.291 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.884 5.060 15.034 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.970 2.652 13.177 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.227 2.719 14.763 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.548 2.502 14.012 1.00 0.00 H new ATOM 443 N PHE A 35 -3.667 4.956 11.987 1.00 0.00 N ATOM 444 CA PHE A 35 -2.494 5.265 11.176 1.00 0.00 C ATOM 445 C PHE A 35 -2.061 6.714 11.377 1.00 0.00 C ATOM 446 O PHE A 35 -0.950 6.983 11.833 1.00 0.00 O ATOM 447 CB PHE A 35 -2.789 5.009 9.697 1.00 0.00 C ATOM 448 CG PHE A 35 -1.578 5.125 8.815 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.595 4.149 8.835 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.424 6.210 7.967 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.521 4.254 8.026 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.311 6.320 7.155 1.00 0.00 C ATOM 453 CZ PHE A 35 0.662 5.340 7.184 1.00 0.00 C ATOM 0 H PHE A 35 -4.507 4.742 11.450 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.680 4.614 11.495 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.214 4.012 9.587 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.545 5.717 9.358 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.702 3.297 9.490 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.182 6.978 7.940 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.282 3.488 8.052 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.202 7.171 6.499 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.532 5.423 6.549 1.00 0.00 H new ATOM 463 N ARG A 36 -2.946 7.643 11.032 1.00 0.00 N ATOM 464 CA ARG A 36 -2.656 9.065 11.172 1.00 0.00 C ATOM 465 C ARG A 36 -2.330 9.413 12.622 1.00 0.00 C ATOM 466 O ARG A 36 -1.698 10.432 12.898 1.00 0.00 O ATOM 467 CB ARG A 36 -3.843 9.900 10.690 1.00 0.00 C ATOM 468 CG ARG A 36 -4.372 9.479 9.329 1.00 0.00 C ATOM 469 CD ARG A 36 -3.367 9.772 8.226 1.00 0.00 C ATOM 470 NE ARG A 36 -3.111 11.203 8.085 1.00 0.00 N ATOM 471 CZ ARG A 36 -3.873 12.018 7.364 1.00 0.00 C ATOM 472 NH1 ARG A 36 -4.932 11.546 6.721 1.00 0.00 N ATOM 473 NH2 ARG A 36 -3.575 13.309 7.284 1.00 0.00 N ATOM 0 H ARG A 36 -3.870 7.437 10.653 1.00 0.00 H new ATOM 0 HA ARG A 36 -1.786 9.295 10.557 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.648 9.828 11.421 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.545 10.948 10.646 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.601 8.413 9.340 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.305 10.004 9.122 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.431 9.256 8.442 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -3.739 9.376 7.281 1.00 0.00 H new ATOM 0 HE ARG A 36 -2.303 11.598 8.566 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.164 10.554 6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.515 12.175 6.168 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -2.760 13.676 7.776 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.161 13.934 6.730 1.00 0.00 H new ATOM 487 N GLU A 37 -2.767 8.559 13.542 1.00 0.00 N ATOM 488 CA GLU A 37 -2.523 8.778 14.963 1.00 0.00 C ATOM 489 C GLU A 37 -1.057 8.532 15.308 1.00 0.00 C ATOM 490 O GLU A 37 -0.396 9.382 15.901 1.00 0.00 O ATOM 491 CB GLU A 37 -3.416 7.864 15.804 1.00 0.00 C ATOM 492 CG GLU A 37 -4.815 8.415 16.025 1.00 0.00 C ATOM 493 CD GLU A 37 -5.441 7.916 17.313 1.00 0.00 C ATOM 494 OE1 GLU A 37 -5.579 6.685 17.469 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.794 8.758 18.165 1.00 0.00 O ATOM 0 H GLU A 37 -3.291 7.710 13.329 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.763 9.817 15.190 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.490 6.893 15.315 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.943 7.698 16.772 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.774 9.504 16.043 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.449 8.134 15.184 1.00 0.00 H new ATOM 502 N GLY A 38 -0.555 7.359 14.930 1.00 0.00 N ATOM 503 CA GLY A 38 0.828 7.021 15.208 1.00 0.00 C ATOM 504 C GLY A 38 1.719 7.179 13.992 1.00 0.00 C ATOM 505 O GLY A 38 2.822 7.719 14.087 1.00 0.00 O ATOM 0 H GLY A 38 -1.082 6.638 14.437 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.200 7.656 16.012 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.883 5.992 15.564 1.00 0.00 H new ATOM 509 N HIS A 39 1.242 6.706 12.845 1.00 0.00 N ATOM 510 CA HIS A 39 2.004 6.797 11.604 1.00 0.00 C ATOM 511 C HIS A 39 1.922 8.204 11.019 1.00 0.00 C ATOM 512 O HIS A 39 1.771 8.375 9.809 1.00 0.00 O ATOM 513 CB HIS A 39 1.488 5.778 10.588 1.00 0.00 C ATOM 514 CG HIS A 39 1.927 4.375 10.871 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.136 3.456 11.527 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.084 3.734 10.581 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.787 2.311 11.630 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.972 2.453 11.064 1.00 0.00 N ATOM 0 H HIS A 39 0.332 6.256 12.749 1.00 0.00 H new ATOM 0 HA HIS A 39 3.047 6.576 11.830 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.399 5.813 10.572 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.831 6.063 9.593 1.00 0.00 H new ATOM 0 HD1 HIS A 39 0.195 3.633 11.878 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.936 4.152 10.066 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.414 1.412 12.097 1.00 0.00 H new ATOM 526 N ASP A 40 2.022 9.207 11.884 1.00 0.00 N ATOM 527 CA ASP A 40 1.960 10.598 11.453 1.00 0.00 C ATOM 528 C ASP A 40 3.070 11.419 12.101 1.00 0.00 C ATOM 529 O ASP A 40 3.110 12.641 11.969 1.00 0.00 O ATOM 530 CB ASP A 40 0.596 11.201 11.796 1.00 0.00 C ATOM 531 CG ASP A 40 0.502 12.668 11.428 1.00 0.00 C ATOM 532 OD1 ASP A 40 0.632 12.988 10.228 1.00 0.00 O ATOM 533 OD2 ASP A 40 0.300 13.497 12.341 1.00 0.00 O ATOM 0 H ASP A 40 2.146 9.082 12.889 1.00 0.00 H new ATOM 0 HA ASP A 40 2.098 10.623 10.372 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.184 10.648 11.273 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.409 11.085 12.863 1.00 0.00 H new ATOM 538 N ASN A 41 3.969 10.737 12.804 1.00 0.00 N ATOM 539 CA ASN A 41 5.080 11.403 13.474 1.00 0.00 C ATOM 540 C ASN A 41 6.387 10.653 13.236 1.00 0.00 C ATOM 541 O ASN A 41 7.399 11.250 12.867 1.00 0.00 O ATOM 542 CB ASN A 41 4.806 11.509 14.976 1.00 0.00 C ATOM 543 CG ASN A 41 3.325 11.597 15.289 1.00 0.00 C ATOM 544 OD1 ASN A 41 2.860 12.572 15.879 1.00 0.00 O ATOM 545 ND2 ASN A 41 2.575 10.574 14.893 1.00 0.00 N ATOM 0 H ASN A 41 3.950 9.724 12.924 1.00 0.00 H new ATOM 0 HA ASN A 41 5.176 12.405 13.057 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.231 10.642 15.482 1.00 0.00 H new ATOM 0 HB3 ASN A 41 5.311 12.389 15.373 1.00 0.00 H new ATOM 0 HD21 ASN A 41 1.571 10.577 15.075 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.003 9.786 14.407 1.00 0.00 H new ATOM 552 N PHE A 42 6.359 9.342 13.450 1.00 0.00 N ATOM 553 CA PHE A 42 7.542 8.511 13.259 1.00 0.00 C ATOM 554 C PHE A 42 8.174 8.769 11.895 1.00 0.00 C ATOM 555 O PHE A 42 7.722 9.633 11.142 1.00 0.00 O ATOM 556 CB PHE A 42 7.177 7.030 13.393 1.00 0.00 C ATOM 557 CG PHE A 42 8.337 6.161 13.784 1.00 0.00 C ATOM 558 CD1 PHE A 42 9.017 6.382 14.971 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.748 5.121 12.965 1.00 0.00 C ATOM 560 CE1 PHE A 42 10.085 5.584 15.333 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.816 4.319 13.322 1.00 0.00 C ATOM 562 CZ PHE A 42 10.484 4.550 14.508 1.00 0.00 C ATOM 0 H PHE A 42 5.530 8.832 13.756 1.00 0.00 H new ATOM 0 HA PHE A 42 8.267 8.771 14.030 1.00 0.00 H new ATOM 0 HB2 PHE A 42 6.387 6.924 14.137 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.772 6.677 12.445 1.00 0.00 H new ATOM 0 HD1 PHE A 42 8.708 7.188 15.621 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.228 4.935 12.037 1.00 0.00 H new ATOM 0 HE1 PHE A 42 10.608 5.768 16.260 1.00 0.00 H new ATOM 0 HE2 PHE A 42 10.127 3.513 12.674 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.317 3.923 14.790 1.00 0.00 H new ATOM 572 N ASP A 43 9.223 8.016 11.583 1.00 0.00 N ATOM 573 CA ASP A 43 9.918 8.162 10.310 1.00 0.00 C ATOM 574 C ASP A 43 9.108 7.544 9.174 1.00 0.00 C ATOM 575 O ASP A 43 9.644 6.807 8.345 1.00 0.00 O ATOM 576 CB ASP A 43 11.300 7.510 10.381 1.00 0.00 C ATOM 577 CG ASP A 43 12.325 8.399 11.058 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.331 9.616 10.779 1.00 0.00 O ATOM 579 OD2 ASP A 43 13.122 7.877 11.866 1.00 0.00 O ATOM 0 H ASP A 43 9.611 7.298 12.195 1.00 0.00 H new ATOM 0 HA ASP A 43 10.037 9.227 10.110 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.226 6.567 10.923 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.639 7.272 9.373 1.00 0.00 H new ATOM 584 N LEU A 44 7.815 7.847 9.143 1.00 0.00 N ATOM 585 CA LEU A 44 6.930 7.321 8.110 1.00 0.00 C ATOM 586 C LEU A 44 7.460 7.652 6.718 1.00 0.00 C ATOM 587 O LEU A 44 7.030 7.069 5.723 1.00 0.00 O ATOM 588 CB LEU A 44 5.521 7.889 8.280 1.00 0.00 C ATOM 589 CG LEU A 44 4.843 7.614 9.623 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.362 6.319 10.227 1.00 0.00 C ATOM 591 CD2 LEU A 44 5.063 8.777 10.579 1.00 0.00 C ATOM 0 H LEU A 44 7.356 8.455 9.822 1.00 0.00 H new ATOM 0 HA LEU A 44 6.893 6.237 8.216 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.566 8.968 8.133 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.890 7.485 7.488 1.00 0.00 H new ATOM 0 HG LEU A 44 3.772 7.508 9.453 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.868 6.140 11.182 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.152 5.492 9.549 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.438 6.396 10.383 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.574 8.564 11.529 1.00 0.00 H new ATOM 0 HD22 LEU A 44 6.132 8.915 10.744 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.642 9.686 10.149 1.00 0.00 H new ATOM 603 N LYS A 45 8.399 8.590 6.656 1.00 0.00 N ATOM 604 CA LYS A 45 8.992 8.998 5.388 1.00 0.00 C ATOM 605 C LYS A 45 9.350 7.782 4.539 1.00 0.00 C ATOM 606 O LYS A 45 9.413 7.867 3.313 1.00 0.00 O ATOM 607 CB LYS A 45 10.241 9.847 5.635 1.00 0.00 C ATOM 608 CG LYS A 45 11.241 9.198 6.576 1.00 0.00 C ATOM 609 CD LYS A 45 12.075 10.237 7.306 1.00 0.00 C ATOM 610 CE LYS A 45 13.212 10.751 6.435 1.00 0.00 C ATOM 611 NZ LYS A 45 14.354 9.797 6.395 1.00 0.00 N ATOM 0 H LYS A 45 8.766 9.083 7.470 1.00 0.00 H new ATOM 0 HA LYS A 45 8.257 9.594 4.847 1.00 0.00 H new ATOM 0 HB2 LYS A 45 10.729 10.046 4.681 1.00 0.00 H new ATOM 0 HB3 LYS A 45 9.940 10.810 6.047 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.712 8.580 7.301 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.897 8.535 6.011 1.00 0.00 H new ATOM 0 HD2 LYS A 45 11.439 11.070 7.606 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.482 9.802 8.219 1.00 0.00 H new ATOM 0 HE2 LYS A 45 12.846 10.922 5.423 1.00 0.00 H new ATOM 0 HE3 LYS A 45 13.555 11.713 6.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 15.115 10.191 5.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 14.709 9.640 7.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.037 8.892 5.992 1.00 0.00 H new ATOM 625 N GLU A 46 9.581 6.652 5.200 1.00 0.00 N ATOM 626 CA GLU A 46 9.932 5.419 4.504 1.00 0.00 C ATOM 627 C GLU A 46 8.748 4.457 4.473 1.00 0.00 C ATOM 628 O GLU A 46 8.552 3.728 3.501 1.00 0.00 O ATOM 629 CB GLU A 46 11.131 4.750 5.180 1.00 0.00 C ATOM 630 CG GLU A 46 12.406 5.572 5.111 1.00 0.00 C ATOM 631 CD GLU A 46 13.576 4.893 5.795 1.00 0.00 C ATOM 632 OE1 GLU A 46 13.982 3.805 5.335 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.087 5.448 6.790 1.00 0.00 O ATOM 0 H GLU A 46 9.532 6.565 6.215 1.00 0.00 H new ATOM 0 HA GLU A 46 10.198 5.673 3.478 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.888 4.559 6.225 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.307 3.782 4.712 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.658 5.757 4.067 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.233 6.543 5.574 1.00 0.00 H new ATOM 640 N HIS A 47 7.962 4.459 5.546 1.00 0.00 N ATOM 641 CA HIS A 47 6.798 3.587 5.642 1.00 0.00 C ATOM 642 C HIS A 47 5.816 3.863 4.507 1.00 0.00 C ATOM 643 O HIS A 47 4.790 4.512 4.707 1.00 0.00 O ATOM 644 CB HIS A 47 6.103 3.776 6.990 1.00 0.00 C ATOM 645 CG HIS A 47 6.891 3.249 8.150 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.411 2.282 9.009 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.133 3.558 8.589 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.324 2.021 9.927 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.379 2.782 9.695 1.00 0.00 N ATOM 0 H HIS A 47 8.111 5.055 6.360 1.00 0.00 H new ATOM 0 HA HIS A 47 7.140 2.555 5.559 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.911 4.838 7.145 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.134 3.277 6.963 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.495 1.838 8.945 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.806 4.281 8.151 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.225 1.307 10.731 1.00 0.00 H new ATOM 657 N GLN A 48 6.140 3.367 3.317 1.00 0.00 N ATOM 658 CA GLN A 48 5.287 3.563 2.151 1.00 0.00 C ATOM 659 C GLN A 48 4.005 2.747 2.271 1.00 0.00 C ATOM 660 O GLN A 48 4.040 1.516 2.312 1.00 0.00 O ATOM 661 CB GLN A 48 6.035 3.173 0.875 1.00 0.00 C ATOM 662 CG GLN A 48 7.122 4.160 0.481 1.00 0.00 C ATOM 663 CD GLN A 48 6.687 5.603 0.644 1.00 0.00 C ATOM 664 OE1 GLN A 48 6.013 6.162 -0.223 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.069 6.215 1.759 1.00 0.00 N ATOM 0 H GLN A 48 6.986 2.827 3.135 1.00 0.00 H new ATOM 0 HA GLN A 48 5.021 4.619 2.100 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.482 2.189 1.013 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.320 3.087 0.057 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.008 3.981 1.090 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.407 3.985 -0.556 1.00 0.00 H new ATOM 0 HE21 GLN A 48 7.627 5.714 2.450 1.00 0.00 H new ATOM 0 HE22 GLN A 48 6.805 7.186 1.924 1.00 0.00 H new ATOM 674 N THR A 49 2.871 3.439 2.329 1.00 0.00 N ATOM 675 CA THR A 49 1.577 2.779 2.446 1.00 0.00 C ATOM 676 C THR A 49 0.848 2.756 1.108 1.00 0.00 C ATOM 677 O THR A 49 1.215 3.474 0.177 1.00 0.00 O ATOM 678 CB THR A 49 0.685 3.475 3.492 1.00 0.00 C ATOM 679 OG1 THR A 49 0.893 4.891 3.449 1.00 0.00 O ATOM 680 CG2 THR A 49 0.984 2.956 4.890 1.00 0.00 C ATOM 0 H THR A 49 2.823 4.457 2.297 1.00 0.00 H new ATOM 0 HA THR A 49 1.772 1.756 2.767 1.00 0.00 H new ATOM 0 HB THR A 49 -0.355 3.254 3.254 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.321 5.326 4.116 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.342 3.462 5.611 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.796 1.883 4.928 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.028 3.151 5.135 1.00 0.00 H new ATOM 688 N SER A 50 -0.187 1.927 1.017 1.00 0.00 N ATOM 689 CA SER A 50 -0.966 1.808 -0.210 1.00 0.00 C ATOM 690 C SER A 50 -2.454 1.681 0.102 1.00 0.00 C ATOM 691 O SER A 50 -2.854 1.202 1.164 1.00 0.00 O ATOM 692 CB SER A 50 -0.498 0.598 -1.021 1.00 0.00 C ATOM 693 OG SER A 50 0.859 0.735 -1.404 1.00 0.00 O ATOM 0 H SER A 50 -0.506 1.328 1.778 1.00 0.00 H new ATOM 0 HA SER A 50 -0.812 2.712 -0.799 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.623 -0.310 -0.431 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.121 0.489 -1.909 1.00 0.00 H new ATOM 0 HG SER A 50 1.134 -0.052 -1.920 1.00 0.00 H new ATOM 699 N PRO A 51 -3.296 2.120 -0.846 1.00 0.00 N ATOM 700 CA PRO A 51 -4.753 2.066 -0.697 1.00 0.00 C ATOM 701 C PRO A 51 -5.288 0.638 -0.744 1.00 0.00 C ATOM 702 O PRO A 51 -5.699 0.154 -1.799 1.00 0.00 O ATOM 703 CB PRO A 51 -5.262 2.868 -1.897 1.00 0.00 C ATOM 704 CG PRO A 51 -4.176 2.762 -2.911 1.00 0.00 C ATOM 705 CD PRO A 51 -2.890 2.702 -2.136 1.00 0.00 C ATOM 0 HA PRO A 51 -5.079 2.460 0.265 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.199 2.461 -2.277 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.452 3.907 -1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.303 1.871 -3.526 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -4.186 3.619 -3.585 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.146 2.084 -2.639 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.450 3.691 -2.010 1.00 0.00 H new ATOM 713 N TYR A 52 -5.281 -0.030 0.404 1.00 0.00 N ATOM 714 CA TYR A 52 -5.764 -1.403 0.492 1.00 0.00 C ATOM 715 C TYR A 52 -7.280 -1.437 0.657 1.00 0.00 C ATOM 716 O TYR A 52 -7.859 -0.606 1.357 1.00 0.00 O ATOM 717 CB TYR A 52 -5.096 -2.126 1.663 1.00 0.00 C ATOM 718 CG TYR A 52 -5.498 -3.578 1.786 1.00 0.00 C ATOM 719 CD1 TYR A 52 -6.610 -3.951 2.530 1.00 0.00 C ATOM 720 CD2 TYR A 52 -4.764 -4.578 1.159 1.00 0.00 C ATOM 721 CE1 TYR A 52 -6.981 -5.277 2.646 1.00 0.00 C ATOM 722 CE2 TYR A 52 -5.128 -5.906 1.268 1.00 0.00 C ATOM 723 CZ TYR A 52 -6.237 -6.250 2.013 1.00 0.00 C ATOM 724 OH TYR A 52 -6.602 -7.572 2.125 1.00 0.00 O ATOM 0 H TYR A 52 -4.946 0.357 1.286 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.506 -1.913 -0.436 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -4.014 -2.066 1.547 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.346 -1.609 2.589 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -7.195 -3.191 3.027 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.894 -4.312 0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -7.848 -5.550 3.229 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -4.548 -6.671 0.773 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.974 -8.129 1.619 1.00 0.00 H new