USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=14 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 -152:sc= -0.221 USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0.369 USER MOD Set 1.3: A 39 HIS : no HD1:sc= -5.71! C(o=-5!,f=-2.1!) USER MOD Set 1.4: A 47 HIS : no HE2:sc= 0.592 K(o=-5,f=-9!) USER MOD Set 2.1: A 11 CYS SG : rot 146:sc= 0.648 USER MOD Set 2.2: A 14 CYS SG : rot 180:sc= -0.794 USER MOD Set 2.3: A 31 CYS SG : rot 171:sc= 1.59 USER MOD Set 2.4: A 34 CYS SG : rot 92:sc= -2.52 USER MOD Single : A 12 CYS SG : rot -36:sc= 0.13 USER MOD Single : A 15 ASN : amide:sc= -1.32 K(o=-1.3,f=-0.77) USER MOD Single : A 19 THR OG1 : rot -38:sc= 0.86 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -4.25! K(o=-4.3!,f=-0.82) USER MOD Single : A 45 LYS NZ :NH3+ -151:sc= -0.161 (180deg=-1.2) USER MOD Single : A 48 GLN : amide:sc= -0.665 K(o=-0.67,f=-1.6!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0484 USER MOD Single : A 50 SER OG : rot 4:sc= 0.114 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 9 -7.145 -8.942 7.943 1.00 0.00 N ATOM 86 CA PRO A 9 -7.708 -8.206 6.808 1.00 0.00 C ATOM 87 C PRO A 9 -8.124 -6.788 7.185 1.00 0.00 C ATOM 88 O PRO A 9 -8.268 -5.923 6.321 1.00 0.00 O ATOM 89 CB PRO A 9 -8.934 -9.037 6.419 1.00 0.00 C ATOM 90 CG PRO A 9 -9.319 -9.751 7.668 1.00 0.00 C ATOM 91 CD PRO A 9 -8.035 -10.021 8.403 1.00 0.00 C ATOM 0 HA PRO A 9 -6.984 -8.085 6.002 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.744 -8.403 6.060 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.699 -9.738 5.618 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.994 -9.145 8.272 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.842 -10.680 7.441 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.177 -9.992 9.483 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.633 -11.005 8.161 1.00 0.00 H new ATOM 99 N TRP A 10 -8.315 -6.557 8.478 1.00 0.00 N ATOM 100 CA TRP A 10 -8.714 -5.242 8.969 1.00 0.00 C ATOM 101 C TRP A 10 -7.558 -4.555 9.686 1.00 0.00 C ATOM 102 O TRP A 10 -6.493 -5.144 9.874 1.00 0.00 O ATOM 103 CB TRP A 10 -9.912 -5.369 9.912 1.00 0.00 C ATOM 104 CG TRP A 10 -9.975 -6.690 10.617 1.00 0.00 C ATOM 105 CD1 TRP A 10 -8.943 -7.346 11.224 1.00 0.00 C ATOM 106 CD2 TRP A 10 -11.132 -7.517 10.785 1.00 0.00 C ATOM 107 NE1 TRP A 10 -9.388 -8.530 11.760 1.00 0.00 N ATOM 108 CE2 TRP A 10 -10.727 -8.658 11.505 1.00 0.00 C ATOM 109 CE3 TRP A 10 -12.471 -7.404 10.400 1.00 0.00 C ATOM 110 CZ2 TRP A 10 -11.614 -9.677 11.845 1.00 0.00 C ATOM 111 CZ3 TRP A 10 -13.349 -8.416 10.738 1.00 0.00 C ATOM 112 CH2 TRP A 10 -12.918 -9.540 11.455 1.00 0.00 C ATOM 0 H TRP A 10 -8.200 -7.262 9.206 1.00 0.00 H new ATOM 0 HA TRP A 10 -8.999 -4.632 8.111 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.868 -4.571 10.653 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.830 -5.225 9.343 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -7.926 -6.987 11.275 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -8.814 -9.204 12.266 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.813 -6.541 9.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.284 -10.545 12.397 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.385 -8.339 10.444 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -13.629 -10.313 11.705 1.00 0.00 H new ATOM 123 N CYS A 11 -7.773 -3.306 10.085 1.00 0.00 N ATOM 124 CA CYS A 11 -6.748 -2.538 10.782 1.00 0.00 C ATOM 125 C CYS A 11 -6.076 -3.381 11.861 1.00 0.00 C ATOM 126 O CYS A 11 -6.745 -3.957 12.720 1.00 0.00 O ATOM 127 CB CYS A 11 -7.359 -1.282 11.407 1.00 0.00 C ATOM 128 SG CYS A 11 -6.134 -0.114 12.079 1.00 0.00 S ATOM 0 H CYS A 11 -8.648 -2.804 9.937 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.993 -2.243 10.054 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.959 -0.770 10.655 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.037 -1.580 12.206 1.00 0.00 H new ATOM 0 HG CYS A 11 -6.558 1.103 11.912 1.00 0.00 H new ATOM 133 N CYS A 12 -4.750 -3.449 11.811 1.00 0.00 N ATOM 134 CA CYS A 12 -3.986 -4.222 12.783 1.00 0.00 C ATOM 135 C CYS A 12 -4.108 -3.614 14.177 1.00 0.00 C ATOM 136 O CYS A 12 -3.577 -4.153 15.148 1.00 0.00 O ATOM 137 CB CYS A 12 -2.516 -4.290 12.370 1.00 0.00 C ATOM 138 SG CYS A 12 -1.512 -5.394 13.392 1.00 0.00 S ATOM 0 H CYS A 12 -4.182 -2.978 11.107 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.395 -5.232 12.809 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.456 -4.618 11.332 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.091 -3.287 12.412 1.00 0.00 H new ATOM 0 HG CYS A 12 -1.916 -5.330 14.626 1.00 0.00 H new ATOM 144 N ILE A 13 -4.808 -2.488 14.267 1.00 0.00 N ATOM 145 CA ILE A 13 -4.998 -1.807 15.541 1.00 0.00 C ATOM 146 C ILE A 13 -6.382 -2.089 16.114 1.00 0.00 C ATOM 147 O ILE A 13 -6.515 -2.719 17.164 1.00 0.00 O ATOM 148 CB ILE A 13 -4.814 -0.285 15.399 1.00 0.00 C ATOM 149 CG1 ILE A 13 -3.413 0.035 14.874 1.00 0.00 C ATOM 150 CG2 ILE A 13 -5.056 0.405 16.733 1.00 0.00 C ATOM 151 CD1 ILE A 13 -2.352 0.044 15.952 1.00 0.00 C ATOM 0 H ILE A 13 -5.253 -2.028 13.472 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.240 -2.194 16.222 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.544 0.089 14.681 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.142 -0.698 14.115 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.431 1.009 14.385 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.922 1.480 16.616 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -6.072 0.200 17.069 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -4.347 0.029 17.471 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.384 0.278 15.508 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.600 0.797 16.700 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.306 -0.937 16.426 1.00 0.00 H new ATOM 163 N CYS A 14 -7.412 -1.621 15.417 1.00 0.00 N ATOM 164 CA CYS A 14 -8.788 -1.824 15.854 1.00 0.00 C ATOM 165 C CYS A 14 -9.391 -3.062 15.198 1.00 0.00 C ATOM 166 O CYS A 14 -10.270 -3.711 15.763 1.00 0.00 O ATOM 167 CB CYS A 14 -9.636 -0.594 15.524 1.00 0.00 C ATOM 168 SG CYS A 14 -9.417 0.026 13.825 1.00 0.00 S ATOM 0 H CYS A 14 -7.319 -1.098 14.546 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.781 -1.974 16.934 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -10.687 -0.839 15.677 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.389 0.203 16.225 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.176 1.065 13.641 1.00 0.00 H new ATOM 173 N ASN A 15 -8.910 -3.384 14.001 1.00 0.00 N ATOM 174 CA ASN A 15 -9.402 -4.544 13.266 1.00 0.00 C ATOM 175 C ASN A 15 -10.844 -4.332 12.817 1.00 0.00 C ATOM 176 O ASN A 15 -11.644 -5.268 12.804 1.00 0.00 O ATOM 177 CB ASN A 15 -9.305 -5.801 14.134 1.00 0.00 C ATOM 178 CG ASN A 15 -8.033 -5.838 14.958 1.00 0.00 C ATOM 179 OD1 ASN A 15 -8.065 -5.676 16.178 1.00 0.00 O ATOM 180 ND2 ASN A 15 -6.904 -6.053 14.293 1.00 0.00 N ATOM 0 H ASN A 15 -8.180 -2.858 13.520 1.00 0.00 H new ATOM 0 HA ASN A 15 -8.780 -4.673 12.380 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -10.167 -5.847 14.799 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -9.347 -6.684 13.496 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.016 -6.089 14.794 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.925 -6.182 13.281 1.00 0.00 H new ATOM 187 N GLU A 16 -11.168 -3.097 12.448 1.00 0.00 N ATOM 188 CA GLU A 16 -12.515 -2.763 11.998 1.00 0.00 C ATOM 189 C GLU A 16 -12.573 -2.677 10.476 1.00 0.00 C ATOM 190 O GLU A 16 -13.365 -3.368 9.834 1.00 0.00 O ATOM 191 CB GLU A 16 -12.968 -1.437 12.613 1.00 0.00 C ATOM 192 CG GLU A 16 -13.236 -1.519 14.106 1.00 0.00 C ATOM 193 CD GLU A 16 -14.207 -0.456 14.583 1.00 0.00 C ATOM 194 OE1 GLU A 16 -14.905 0.135 13.733 1.00 0.00 O ATOM 195 OE2 GLU A 16 -14.269 -0.217 15.807 1.00 0.00 O ATOM 0 H GLU A 16 -10.517 -2.312 12.452 1.00 0.00 H new ATOM 0 HA GLU A 16 -13.188 -3.555 12.326 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -12.204 -0.682 12.431 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -13.874 -1.102 12.108 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -13.635 -2.504 14.346 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -12.295 -1.415 14.647 1.00 0.00 H new ATOM 202 N ASP A 17 -11.731 -1.824 9.904 1.00 0.00 N ATOM 203 CA ASP A 17 -11.686 -1.646 8.457 1.00 0.00 C ATOM 204 C ASP A 17 -10.361 -1.024 8.027 1.00 0.00 C ATOM 205 O ASP A 17 -10.137 0.172 8.213 1.00 0.00 O ATOM 206 CB ASP A 17 -12.850 -0.770 7.993 1.00 0.00 C ATOM 207 CG ASP A 17 -12.928 -0.664 6.483 1.00 0.00 C ATOM 208 OD1 ASP A 17 -11.903 -0.917 5.816 1.00 0.00 O ATOM 209 OD2 ASP A 17 -14.015 -0.329 5.967 1.00 0.00 O ATOM 0 H ASP A 17 -11.070 -1.244 10.420 1.00 0.00 H new ATOM 0 HA ASP A 17 -11.773 -2.628 7.992 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -13.785 -1.181 8.374 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -12.743 0.227 8.419 1.00 0.00 H new ATOM 214 N ALA A 18 -9.487 -1.844 7.452 1.00 0.00 N ATOM 215 CA ALA A 18 -8.186 -1.373 6.995 1.00 0.00 C ATOM 216 C ALA A 18 -8.292 -0.710 5.626 1.00 0.00 C ATOM 217 O ALA A 18 -8.701 -1.339 4.649 1.00 0.00 O ATOM 218 CB ALA A 18 -7.194 -2.526 6.950 1.00 0.00 C ATOM 0 H ALA A 18 -9.657 -2.837 7.292 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.827 -0.627 7.704 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.226 -2.160 6.607 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.088 -2.954 7.947 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.557 -3.291 6.264 1.00 0.00 H new ATOM 224 N THR A 19 -7.920 0.565 5.561 1.00 0.00 N ATOM 225 CA THR A 19 -7.975 1.314 4.312 1.00 0.00 C ATOM 226 C THR A 19 -6.576 1.655 3.813 1.00 0.00 C ATOM 227 O THR A 19 -6.414 2.412 2.854 1.00 0.00 O ATOM 228 CB THR A 19 -8.782 2.616 4.473 1.00 0.00 C ATOM 229 OG1 THR A 19 -8.957 3.245 3.198 1.00 0.00 O ATOM 230 CG2 THR A 19 -8.081 3.574 5.424 1.00 0.00 C ATOM 0 H THR A 19 -7.577 1.100 6.359 1.00 0.00 H new ATOM 0 HA THR A 19 -8.472 0.675 3.582 1.00 0.00 H new ATOM 0 HB THR A 19 -9.757 2.363 4.890 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.139 3.144 2.668 1.00 0.00 H new ATOM 0 HG21 THR A 19 -8.670 4.486 5.521 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.976 3.104 6.402 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.094 3.820 5.031 1.00 0.00 H new ATOM 238 N LEU A 20 -5.566 1.094 4.468 1.00 0.00 N ATOM 239 CA LEU A 20 -4.178 1.338 4.091 1.00 0.00 C ATOM 240 C LEU A 20 -3.304 0.132 4.420 1.00 0.00 C ATOM 241 O LEU A 20 -3.629 -0.660 5.304 1.00 0.00 O ATOM 242 CB LEU A 20 -3.645 2.580 4.808 1.00 0.00 C ATOM 243 CG LEU A 20 -4.530 3.825 4.742 1.00 0.00 C ATOM 244 CD1 LEU A 20 -4.214 4.766 5.893 1.00 0.00 C ATOM 245 CD2 LEU A 20 -4.354 4.534 3.407 1.00 0.00 C ATOM 0 H LEU A 20 -5.682 0.466 5.264 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.144 1.505 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.484 2.329 5.856 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.671 2.828 4.386 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.571 3.513 4.831 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.854 5.646 5.829 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.392 4.256 6.840 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.169 5.072 5.837 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.991 5.418 3.378 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.313 4.834 3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.632 3.859 2.597 1.00 0.00 H new ATOM 257 N ARG A 21 -2.192 0.001 3.703 1.00 0.00 N ATOM 258 CA ARG A 21 -1.270 -1.107 3.920 1.00 0.00 C ATOM 259 C ARG A 21 0.163 -0.603 4.061 1.00 0.00 C ATOM 260 O ARG A 21 0.765 -0.132 3.095 1.00 0.00 O ATOM 261 CB ARG A 21 -1.359 -2.106 2.764 1.00 0.00 C ATOM 262 CG ARG A 21 -0.361 -3.248 2.868 1.00 0.00 C ATOM 263 CD ARG A 21 -0.367 -4.108 1.614 1.00 0.00 C ATOM 264 NE ARG A 21 0.470 -5.296 1.761 1.00 0.00 N ATOM 265 CZ ARG A 21 1.192 -5.812 0.773 1.00 0.00 C ATOM 266 NH1 ARG A 21 1.181 -5.248 -0.427 1.00 0.00 N ATOM 267 NH2 ARG A 21 1.929 -6.895 0.985 1.00 0.00 N ATOM 0 H ARG A 21 -1.908 0.648 2.967 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.554 -1.606 4.846 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -2.367 -2.518 2.728 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.197 -1.577 1.825 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.639 -2.845 3.030 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.600 -3.864 3.735 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.389 -4.411 1.387 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -0.014 -3.518 0.768 1.00 0.00 H new ATOM 0 HE ARG A 21 0.502 -5.754 2.672 1.00 0.00 H new ATOM 0 HH11 ARG A 21 0.617 -4.415 -0.594 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.737 -5.647 -1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.941 -7.331 1.907 1.00 0.00 H new ATOM 0 HH22 ARG A 21 2.483 -7.291 0.226 1.00 0.00 H new ATOM 281 N CYS A 22 0.704 -0.704 5.270 1.00 0.00 N ATOM 282 CA CYS A 22 2.066 -0.258 5.539 1.00 0.00 C ATOM 283 C CYS A 22 3.082 -1.275 5.028 1.00 0.00 C ATOM 284 O CYS A 22 3.048 -2.446 5.405 1.00 0.00 O ATOM 285 CB CYS A 22 2.264 -0.032 7.039 1.00 0.00 C ATOM 286 SG CYS A 22 3.895 0.649 7.480 1.00 0.00 S ATOM 0 H CYS A 22 0.220 -1.091 6.080 1.00 0.00 H new ATOM 0 HA CYS A 22 2.224 0.683 5.013 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.490 0.646 7.399 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.125 -0.979 7.560 1.00 0.00 H new ATOM 0 HG CYS A 22 4.211 0.273 8.683 1.00 0.00 H new ATOM 291 N ALA A 23 3.986 -0.818 4.168 1.00 0.00 N ATOM 292 CA ALA A 23 5.014 -1.687 3.607 1.00 0.00 C ATOM 293 C ALA A 23 6.163 -1.883 4.589 1.00 0.00 C ATOM 294 O ALA A 23 6.781 -2.946 4.633 1.00 0.00 O ATOM 295 CB ALA A 23 5.530 -1.114 2.295 1.00 0.00 C ATOM 0 H ALA A 23 4.028 0.148 3.844 1.00 0.00 H new ATOM 0 HA ALA A 23 4.566 -2.662 3.414 1.00 0.00 H new ATOM 0 HB1 ALA A 23 6.297 -1.772 1.887 1.00 0.00 H new ATOM 0 HB2 ALA A 23 4.707 -1.032 1.585 1.00 0.00 H new ATOM 0 HB3 ALA A 23 5.956 -0.127 2.472 1.00 0.00 H new ATOM 301 N GLY A 24 6.446 -0.849 5.376 1.00 0.00 N ATOM 302 CA GLY A 24 7.522 -0.928 6.346 1.00 0.00 C ATOM 303 C GLY A 24 7.164 -1.791 7.540 1.00 0.00 C ATOM 304 O GLY A 24 8.045 -2.287 8.243 1.00 0.00 O ATOM 0 H GLY A 24 5.949 0.042 5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 24 8.413 -1.331 5.864 1.00 0.00 H new ATOM 0 HA3 GLY A 24 7.772 0.076 6.689 1.00 0.00 H new ATOM 308 N CYS A 25 5.868 -1.970 7.771 1.00 0.00 N ATOM 309 CA CYS A 25 5.394 -2.778 8.888 1.00 0.00 C ATOM 310 C CYS A 25 5.044 -4.190 8.429 1.00 0.00 C ATOM 311 O CYS A 25 4.213 -4.864 9.039 1.00 0.00 O ATOM 312 CB CYS A 25 4.173 -2.123 9.536 1.00 0.00 C ATOM 313 SG CYS A 25 4.580 -0.895 10.819 1.00 0.00 S ATOM 0 H CYS A 25 5.127 -1.566 7.199 1.00 0.00 H new ATOM 0 HA CYS A 25 6.196 -2.843 9.623 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.579 -1.639 8.760 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.549 -2.900 9.977 1.00 0.00 H new ATOM 0 HG CYS A 25 3.483 -0.396 11.305 1.00 0.00 H new ATOM 318 N ASP A 26 5.683 -4.631 7.351 1.00 0.00 N ATOM 319 CA ASP A 26 5.441 -5.964 6.811 1.00 0.00 C ATOM 320 C ASP A 26 4.040 -6.062 6.214 1.00 0.00 C ATOM 321 O ASP A 26 3.336 -7.050 6.416 1.00 0.00 O ATOM 322 CB ASP A 26 5.619 -7.020 7.902 1.00 0.00 C ATOM 323 CG ASP A 26 6.860 -6.783 8.740 1.00 0.00 C ATOM 324 OD1 ASP A 26 7.972 -7.077 8.252 1.00 0.00 O ATOM 325 OD2 ASP A 26 6.720 -6.303 9.884 1.00 0.00 O ATOM 0 H ASP A 26 6.372 -4.085 6.834 1.00 0.00 H new ATOM 0 HA ASP A 26 6.168 -6.146 6.019 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.742 -7.021 8.549 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.677 -8.007 7.443 1.00 0.00 H new ATOM 330 N GLY A 27 3.642 -5.028 5.479 1.00 0.00 N ATOM 331 CA GLY A 27 2.327 -5.017 4.865 1.00 0.00 C ATOM 332 C GLY A 27 1.210 -4.963 5.889 1.00 0.00 C ATOM 333 O GLY A 27 0.145 -5.546 5.687 1.00 0.00 O ATOM 0 H GLY A 27 4.207 -4.198 5.298 1.00 0.00 H new ATOM 0 HA2 GLY A 27 2.247 -4.158 4.199 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.209 -5.909 4.250 1.00 0.00 H new ATOM 337 N ASP A 28 1.454 -4.264 6.992 1.00 0.00 N ATOM 338 CA ASP A 28 0.461 -4.137 8.052 1.00 0.00 C ATOM 339 C ASP A 28 -0.681 -3.221 7.620 1.00 0.00 C ATOM 340 O ASP A 28 -0.479 -2.029 7.385 1.00 0.00 O ATOM 341 CB ASP A 28 1.110 -3.596 9.327 1.00 0.00 C ATOM 342 CG ASP A 28 1.840 -4.673 10.106 1.00 0.00 C ATOM 343 OD1 ASP A 28 2.051 -5.769 9.548 1.00 0.00 O ATOM 344 OD2 ASP A 28 2.198 -4.419 11.276 1.00 0.00 O ATOM 0 H ASP A 28 2.331 -3.777 7.175 1.00 0.00 H new ATOM 0 HA ASP A 28 0.053 -5.127 8.254 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.810 -2.802 9.066 1.00 0.00 H new ATOM 0 HB3 ASP A 28 0.343 -3.150 9.960 1.00 0.00 H new ATOM 349 N LEU A 29 -1.878 -3.786 7.517 1.00 0.00 N ATOM 350 CA LEU A 29 -3.053 -3.022 7.112 1.00 0.00 C ATOM 351 C LEU A 29 -3.528 -2.114 8.242 1.00 0.00 C ATOM 352 O LEU A 29 -3.827 -2.580 9.342 1.00 0.00 O ATOM 353 CB LEU A 29 -4.181 -3.965 6.692 1.00 0.00 C ATOM 354 CG LEU A 29 -3.789 -5.100 5.745 1.00 0.00 C ATOM 355 CD1 LEU A 29 -4.874 -6.164 5.709 1.00 0.00 C ATOM 356 CD2 LEU A 29 -3.522 -4.560 4.347 1.00 0.00 C ATOM 0 H LEU A 29 -2.061 -4.771 7.708 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.775 -2.399 6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.616 -4.402 7.591 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -4.963 -3.374 6.215 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.873 -5.558 6.117 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.577 -6.963 5.030 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.017 -6.572 6.710 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.807 -5.721 5.362 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.244 -5.381 3.687 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.421 -4.076 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.709 -3.835 4.386 1.00 0.00 H new ATOM 368 N TYR A 30 -3.596 -0.817 7.964 1.00 0.00 N ATOM 369 CA TYR A 30 -4.035 0.156 8.957 1.00 0.00 C ATOM 370 C TYR A 30 -5.248 0.935 8.458 1.00 0.00 C ATOM 371 O TYR A 30 -5.615 0.851 7.285 1.00 0.00 O ATOM 372 CB TYR A 30 -2.897 1.122 9.293 1.00 0.00 C ATOM 373 CG TYR A 30 -1.890 0.555 10.268 1.00 0.00 C ATOM 374 CD1 TYR A 30 -2.088 0.658 11.639 1.00 0.00 C ATOM 375 CD2 TYR A 30 -0.740 -0.081 9.818 1.00 0.00 C ATOM 376 CE1 TYR A 30 -1.170 0.142 12.534 1.00 0.00 C ATOM 377 CE2 TYR A 30 0.183 -0.601 10.705 1.00 0.00 C ATOM 378 CZ TYR A 30 -0.036 -0.487 12.062 1.00 0.00 C ATOM 379 OH TYR A 30 0.881 -1.002 12.949 1.00 0.00 O ATOM 0 H TYR A 30 -3.353 -0.415 7.059 1.00 0.00 H new ATOM 0 HA TYR A 30 -4.320 -0.386 9.858 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -2.383 1.399 8.373 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -3.319 2.036 9.710 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.974 1.150 12.012 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -0.564 -0.171 8.756 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.339 0.231 13.597 1.00 0.00 H new ATOM 0 HE2 TYR A 30 1.071 -1.094 10.338 1.00 0.00 H new ATOM 0 HH TYR A 30 1.620 -1.412 12.454 1.00 0.00 H new ATOM 389 N CYS A 31 -5.867 1.693 9.357 1.00 0.00 N ATOM 390 CA CYS A 31 -7.038 2.489 9.010 1.00 0.00 C ATOM 391 C CYS A 31 -6.657 3.949 8.786 1.00 0.00 C ATOM 392 O CYS A 31 -5.477 4.297 8.762 1.00 0.00 O ATOM 393 CB CYS A 31 -8.092 2.389 10.115 1.00 0.00 C ATOM 394 SG CYS A 31 -7.490 2.876 11.764 1.00 0.00 S ATOM 0 H CYS A 31 -5.577 1.773 10.332 1.00 0.00 H new ATOM 0 HA CYS A 31 -7.453 2.095 8.083 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -8.942 3.018 9.850 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.457 1.363 10.162 1.00 0.00 H new ATOM 0 HG CYS A 31 -8.492 2.943 12.589 1.00 0.00 H new ATOM 399 N ALA A 32 -7.665 4.800 8.622 1.00 0.00 N ATOM 400 CA ALA A 32 -7.437 6.222 8.402 1.00 0.00 C ATOM 401 C ALA A 32 -7.285 6.965 9.725 1.00 0.00 C ATOM 402 O ALA A 32 -6.935 8.145 9.749 1.00 0.00 O ATOM 403 CB ALA A 32 -8.574 6.819 7.586 1.00 0.00 C ATOM 0 H ALA A 32 -8.648 4.528 8.637 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.507 6.334 7.844 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -8.390 7.882 7.429 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.633 6.315 6.621 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -9.514 6.688 8.122 1.00 0.00 H new ATOM 409 N ARG A 33 -7.552 6.267 10.824 1.00 0.00 N ATOM 410 CA ARG A 33 -7.446 6.862 12.151 1.00 0.00 C ATOM 411 C ARG A 33 -6.146 6.446 12.832 1.00 0.00 C ATOM 412 O ARG A 33 -5.180 7.209 12.870 1.00 0.00 O ATOM 413 CB ARG A 33 -8.640 6.450 13.014 1.00 0.00 C ATOM 414 CG ARG A 33 -8.595 7.012 14.425 1.00 0.00 C ATOM 415 CD ARG A 33 -7.875 6.071 15.377 1.00 0.00 C ATOM 416 NE ARG A 33 -8.246 6.311 16.769 1.00 0.00 N ATOM 417 CZ ARG A 33 -7.499 5.941 17.804 1.00 0.00 C ATOM 418 NH1 ARG A 33 -6.346 5.318 17.603 1.00 0.00 N ATOM 419 NH2 ARG A 33 -7.905 6.195 19.041 1.00 0.00 N ATOM 0 H ARG A 33 -7.843 5.289 10.822 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.445 7.946 12.036 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.559 6.781 12.530 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -8.681 5.362 13.067 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -8.091 7.979 14.417 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.610 7.185 14.781 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.108 5.040 15.112 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.798 6.194 15.263 1.00 0.00 H new ATOM 0 HE ARG A 33 -9.127 6.789 16.957 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.031 5.122 16.653 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -5.774 5.035 18.399 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.791 6.675 19.198 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.331 5.911 19.835 1.00 0.00 H new ATOM 433 N CYS A 34 -6.127 5.230 13.369 1.00 0.00 N ATOM 434 CA CYS A 34 -4.947 4.712 14.049 1.00 0.00 C ATOM 435 C CYS A 34 -3.675 5.088 13.295 1.00 0.00 C ATOM 436 O CYS A 34 -2.651 5.404 13.901 1.00 0.00 O ATOM 437 CB CYS A 34 -5.039 3.191 14.189 1.00 0.00 C ATOM 438 SG CYS A 34 -6.567 2.610 14.992 1.00 0.00 S ATOM 0 H CYS A 34 -6.917 4.585 13.346 1.00 0.00 H new ATOM 0 HA CYS A 34 -4.906 5.160 15.042 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.968 2.741 13.199 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.182 2.837 14.763 1.00 0.00 H new ATOM 0 HG CYS A 34 -7.467 2.364 14.086 1.00 0.00 H new ATOM 443 N PHE A 35 -3.748 5.052 11.968 1.00 0.00 N ATOM 444 CA PHE A 35 -2.603 5.389 11.130 1.00 0.00 C ATOM 445 C PHE A 35 -2.224 6.858 11.291 1.00 0.00 C ATOM 446 O PHE A 35 -1.132 7.180 11.758 1.00 0.00 O ATOM 447 CB PHE A 35 -2.914 5.088 9.662 1.00 0.00 C ATOM 448 CG PHE A 35 -1.730 5.256 8.753 1.00 0.00 C ATOM 449 CD1 PHE A 35 -0.651 4.390 8.832 1.00 0.00 C ATOM 450 CD2 PHE A 35 -1.696 6.278 7.818 1.00 0.00 C ATOM 451 CE1 PHE A 35 0.440 4.543 7.998 1.00 0.00 C ATOM 452 CE2 PHE A 35 -0.608 6.435 6.980 1.00 0.00 C ATOM 453 CZ PHE A 35 0.461 5.566 7.070 1.00 0.00 C ATOM 0 H PHE A 35 -4.588 4.793 11.450 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.758 4.778 11.449 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.284 4.066 9.579 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -3.716 5.745 9.326 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.663 3.586 9.554 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.530 6.960 7.743 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.276 3.863 8.072 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -0.594 7.236 6.256 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.312 5.686 6.416 1.00 0.00 H new ATOM 463 N ARG A 36 -3.135 7.744 10.900 1.00 0.00 N ATOM 464 CA ARG A 36 -2.896 9.179 10.999 1.00 0.00 C ATOM 465 C ARG A 36 -2.638 9.589 12.446 1.00 0.00 C ATOM 466 O ARG A 36 -2.208 10.709 12.715 1.00 0.00 O ATOM 467 CB ARG A 36 -4.091 9.955 10.443 1.00 0.00 C ATOM 468 CG ARG A 36 -5.320 9.902 11.335 1.00 0.00 C ATOM 469 CD ARG A 36 -6.485 10.667 10.724 1.00 0.00 C ATOM 470 NE ARG A 36 -7.722 10.470 11.475 1.00 0.00 N ATOM 471 CZ ARG A 36 -8.932 10.636 10.953 1.00 0.00 C ATOM 472 NH1 ARG A 36 -9.067 11.001 9.686 1.00 0.00 N ATOM 473 NH2 ARG A 36 -10.011 10.438 11.700 1.00 0.00 N ATOM 0 H ARG A 36 -4.044 7.493 10.512 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.011 9.416 10.409 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.802 10.996 10.299 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.347 9.556 9.461 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.610 8.864 11.496 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.080 10.321 12.312 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -6.245 11.730 10.693 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.631 10.343 9.693 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.653 10.190 12.453 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.240 11.155 9.109 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.998 11.128 9.288 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.911 10.158 12.676 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.940 10.566 11.298 1.00 0.00 H new ATOM 487 N GLU A 37 -2.904 8.672 13.371 1.00 0.00 N ATOM 488 CA GLU A 37 -2.702 8.940 14.790 1.00 0.00 C ATOM 489 C GLU A 37 -1.253 8.682 15.192 1.00 0.00 C ATOM 490 O GLU A 37 -0.625 9.504 15.857 1.00 0.00 O ATOM 491 CB GLU A 37 -3.639 8.073 15.634 1.00 0.00 C ATOM 492 CG GLU A 37 -5.068 8.587 15.680 1.00 0.00 C ATOM 493 CD GLU A 37 -5.173 9.966 16.301 1.00 0.00 C ATOM 494 OE1 GLU A 37 -5.032 10.962 15.561 1.00 0.00 O ATOM 495 OE2 GLU A 37 -5.396 10.049 17.527 1.00 0.00 O ATOM 0 H GLU A 37 -3.259 7.739 13.164 1.00 0.00 H new ATOM 0 HA GLU A 37 -2.929 9.991 14.971 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.639 7.059 15.235 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.250 8.015 16.650 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -5.472 8.617 14.668 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.683 7.889 16.248 1.00 0.00 H new ATOM 502 N GLY A 38 -0.727 7.531 14.781 1.00 0.00 N ATOM 503 CA GLY A 38 0.644 7.184 15.107 1.00 0.00 C ATOM 504 C GLY A 38 1.569 7.289 13.911 1.00 0.00 C ATOM 505 O GLY A 38 2.701 7.759 14.032 1.00 0.00 O ATOM 0 H GLY A 38 -1.226 6.834 14.229 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.003 7.841 15.899 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.675 6.167 15.498 1.00 0.00 H new ATOM 509 N HIS A 39 1.088 6.849 12.752 1.00 0.00 N ATOM 510 CA HIS A 39 1.880 6.895 11.529 1.00 0.00 C ATOM 511 C HIS A 39 1.892 8.303 10.942 1.00 0.00 C ATOM 512 O HIS A 39 1.781 8.481 9.728 1.00 0.00 O ATOM 513 CB HIS A 39 1.329 5.906 10.502 1.00 0.00 C ATOM 514 CG HIS A 39 1.763 4.492 10.739 1.00 0.00 C ATOM 515 ND1 HIS A 39 1.024 3.593 11.478 1.00 0.00 N ATOM 516 CD2 HIS A 39 2.866 3.824 10.329 1.00 0.00 C ATOM 517 CE1 HIS A 39 1.655 2.432 11.514 1.00 0.00 C ATOM 518 NE2 HIS A 39 2.775 2.546 10.824 1.00 0.00 N ATOM 0 H HIS A 39 0.154 6.457 12.635 1.00 0.00 H new ATOM 0 HA HIS A 39 2.904 6.616 11.778 1.00 0.00 H new ATOM 0 HB2 HIS A 39 0.240 5.950 10.515 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.648 6.213 9.506 1.00 0.00 H new ATOM 0 HD2 HIS A 39 3.668 4.222 9.725 1.00 0.00 H new ATOM 0 HE1 HIS A 39 1.313 1.542 12.021 1.00 0.00 H new ATOM 0 HE2 HIS A 39 3.461 1.805 10.682 1.00 0.00 H new ATOM 526 N ASP A 40 2.025 9.300 11.810 1.00 0.00 N ATOM 527 CA ASP A 40 2.051 10.693 11.377 1.00 0.00 C ATOM 528 C ASP A 40 3.187 11.452 12.056 1.00 0.00 C ATOM 529 O ASP A 40 3.330 12.661 11.881 1.00 0.00 O ATOM 530 CB ASP A 40 0.714 11.369 11.683 1.00 0.00 C ATOM 531 CG ASP A 40 0.382 12.469 10.694 1.00 0.00 C ATOM 532 OD1 ASP A 40 0.886 12.412 9.553 1.00 0.00 O ATOM 533 OD2 ASP A 40 -0.382 13.386 11.060 1.00 0.00 O ATOM 0 H ASP A 40 2.116 9.170 12.818 1.00 0.00 H new ATOM 0 HA ASP A 40 2.220 10.710 10.300 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.079 10.621 11.670 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.743 11.786 12.690 1.00 0.00 H new ATOM 538 N ASN A 41 3.990 10.733 12.834 1.00 0.00 N ATOM 539 CA ASN A 41 5.112 11.339 13.541 1.00 0.00 C ATOM 540 C ASN A 41 6.371 10.490 13.394 1.00 0.00 C ATOM 541 O ASN A 41 7.462 11.013 13.164 1.00 0.00 O ATOM 542 CB ASN A 41 4.772 11.516 15.023 1.00 0.00 C ATOM 543 CG ASN A 41 5.018 10.253 15.826 1.00 0.00 C ATOM 544 OD1 ASN A 41 5.758 10.265 16.810 1.00 0.00 O ATOM 545 ND2 ASN A 41 4.397 9.156 15.410 1.00 0.00 N ATOM 0 H ASN A 41 3.884 9.731 12.991 1.00 0.00 H new ATOM 0 HA ASN A 41 5.302 12.317 13.099 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.370 12.328 15.436 1.00 0.00 H new ATOM 0 HB3 ASN A 41 3.726 11.808 15.121 1.00 0.00 H new ATOM 0 HD21 ASN A 41 4.524 8.277 15.911 1.00 0.00 H new ATOM 0 HD22 ASN A 41 3.793 9.192 14.589 1.00 0.00 H new ATOM 552 N PHE A 42 6.212 9.178 13.529 1.00 0.00 N ATOM 553 CA PHE A 42 7.335 8.255 13.411 1.00 0.00 C ATOM 554 C PHE A 42 8.098 8.490 12.111 1.00 0.00 C ATOM 555 O PHE A 42 7.827 9.446 11.383 1.00 0.00 O ATOM 556 CB PHE A 42 6.843 6.808 13.473 1.00 0.00 C ATOM 557 CG PHE A 42 7.854 5.855 14.043 1.00 0.00 C ATOM 558 CD1 PHE A 42 8.238 5.945 15.372 1.00 0.00 C ATOM 559 CD2 PHE A 42 8.419 4.868 13.252 1.00 0.00 C ATOM 560 CE1 PHE A 42 9.169 5.069 15.898 1.00 0.00 C ATOM 561 CE2 PHE A 42 9.350 3.990 13.773 1.00 0.00 C ATOM 562 CZ PHE A 42 9.725 4.090 15.098 1.00 0.00 C ATOM 0 H PHE A 42 5.316 8.730 13.720 1.00 0.00 H new ATOM 0 HA PHE A 42 8.011 8.437 14.246 1.00 0.00 H new ATOM 0 HB2 PHE A 42 5.936 6.767 14.076 1.00 0.00 H new ATOM 0 HB3 PHE A 42 6.573 6.481 12.469 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.805 6.707 16.003 1.00 0.00 H new ATOM 0 HD2 PHE A 42 8.128 4.784 12.215 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.462 5.150 16.934 1.00 0.00 H new ATOM 0 HE2 PHE A 42 9.784 3.226 13.145 1.00 0.00 H new ATOM 0 HZ PHE A 42 10.452 3.404 15.508 1.00 0.00 H new ATOM 572 N ASP A 43 9.052 7.611 11.825 1.00 0.00 N ATOM 573 CA ASP A 43 9.854 7.721 10.612 1.00 0.00 C ATOM 574 C ASP A 43 9.070 7.236 9.396 1.00 0.00 C ATOM 575 O ASP A 43 9.618 6.574 8.514 1.00 0.00 O ATOM 576 CB ASP A 43 11.146 6.915 10.755 1.00 0.00 C ATOM 577 CG ASP A 43 12.086 7.507 11.787 1.00 0.00 C ATOM 578 OD1 ASP A 43 12.395 8.713 11.685 1.00 0.00 O ATOM 579 OD2 ASP A 43 12.514 6.764 12.695 1.00 0.00 O ATOM 0 H ASP A 43 9.289 6.814 12.416 1.00 0.00 H new ATOM 0 HA ASP A 43 10.104 8.772 10.465 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.902 5.890 11.035 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.652 6.870 9.790 1.00 0.00 H new ATOM 584 N LEU A 44 7.785 7.570 9.356 1.00 0.00 N ATOM 585 CA LEU A 44 6.924 7.168 8.249 1.00 0.00 C ATOM 586 C LEU A 44 7.563 7.517 6.909 1.00 0.00 C ATOM 587 O LEU A 44 7.210 6.951 5.874 1.00 0.00 O ATOM 588 CB LEU A 44 5.558 7.846 8.367 1.00 0.00 C ATOM 589 CG LEU A 44 4.736 7.487 9.606 1.00 0.00 C ATOM 590 CD1 LEU A 44 5.106 6.100 10.109 1.00 0.00 C ATOM 591 CD2 LEU A 44 4.939 8.525 10.700 1.00 0.00 C ATOM 0 H LEU A 44 7.316 8.118 10.077 1.00 0.00 H new ATOM 0 HA LEU A 44 6.792 6.087 8.298 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.708 8.926 8.355 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.973 7.596 7.482 1.00 0.00 H new ATOM 0 HG LEU A 44 3.682 7.481 9.330 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.511 5.862 10.991 1.00 0.00 H new ATOM 0 HD12 LEU A 44 4.908 5.365 9.329 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.164 6.077 10.369 1.00 0.00 H new ATOM 0 HD21 LEU A 44 4.347 8.253 11.574 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.993 8.563 10.974 1.00 0.00 H new ATOM 0 HD23 LEU A 44 4.623 9.503 10.337 1.00 0.00 H new ATOM 603 N LYS A 45 8.508 8.451 6.934 1.00 0.00 N ATOM 604 CA LYS A 45 9.200 8.874 5.723 1.00 0.00 C ATOM 605 C LYS A 45 9.555 7.673 4.852 1.00 0.00 C ATOM 606 O LYS A 45 9.747 7.807 3.644 1.00 0.00 O ATOM 607 CB LYS A 45 10.468 9.652 6.080 1.00 0.00 C ATOM 608 CG LYS A 45 11.332 8.961 7.122 1.00 0.00 C ATOM 609 CD LYS A 45 12.457 9.863 7.600 1.00 0.00 C ATOM 610 CE LYS A 45 12.033 10.693 8.802 1.00 0.00 C ATOM 611 NZ LYS A 45 11.301 11.925 8.396 1.00 0.00 N ATOM 0 H LYS A 45 8.812 8.930 7.782 1.00 0.00 H new ATOM 0 HA LYS A 45 8.530 9.524 5.160 1.00 0.00 H new ATOM 0 HB2 LYS A 45 11.057 9.806 5.176 1.00 0.00 H new ATOM 0 HB3 LYS A 45 10.187 10.638 6.449 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.715 8.667 7.971 1.00 0.00 H new ATOM 0 HG3 LYS A 45 11.751 8.047 6.701 1.00 0.00 H new ATOM 0 HD2 LYS A 45 13.324 9.257 7.863 1.00 0.00 H new ATOM 0 HD3 LYS A 45 12.764 10.524 6.790 1.00 0.00 H new ATOM 0 HE2 LYS A 45 11.398 10.092 9.453 1.00 0.00 H new ATOM 0 HE3 LYS A 45 12.914 10.969 9.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 11.453 12.669 9.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 11.653 12.250 7.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.284 11.717 8.325 1.00 0.00 H new ATOM 625 N GLU A 46 9.640 6.501 5.474 1.00 0.00 N ATOM 626 CA GLU A 46 9.972 5.277 4.754 1.00 0.00 C ATOM 627 C GLU A 46 8.754 4.364 4.642 1.00 0.00 C ATOM 628 O GLU A 46 8.555 3.697 3.627 1.00 0.00 O ATOM 629 CB GLU A 46 11.113 4.539 5.457 1.00 0.00 C ATOM 630 CG GLU A 46 12.426 5.305 5.454 1.00 0.00 C ATOM 631 CD GLU A 46 13.261 5.027 4.219 1.00 0.00 C ATOM 632 OE1 GLU A 46 12.680 4.627 3.188 1.00 0.00 O ATOM 633 OE2 GLU A 46 14.494 5.208 4.284 1.00 0.00 O ATOM 0 H GLU A 46 9.484 6.373 6.474 1.00 0.00 H new ATOM 0 HA GLU A 46 10.292 5.553 3.749 1.00 0.00 H new ATOM 0 HB2 GLU A 46 10.823 4.336 6.488 1.00 0.00 H new ATOM 0 HB3 GLU A 46 11.264 3.574 4.972 1.00 0.00 H new ATOM 0 HG2 GLU A 46 12.219 6.373 5.515 1.00 0.00 H new ATOM 0 HG3 GLU A 46 12.999 5.040 6.343 1.00 0.00 H new ATOM 640 N HIS A 47 7.941 4.340 5.694 1.00 0.00 N ATOM 641 CA HIS A 47 6.742 3.510 5.715 1.00 0.00 C ATOM 642 C HIS A 47 5.789 3.903 4.590 1.00 0.00 C ATOM 643 O HIS A 47 4.871 4.697 4.792 1.00 0.00 O ATOM 644 CB HIS A 47 6.035 3.633 7.065 1.00 0.00 C ATOM 645 CG HIS A 47 6.812 3.049 8.204 1.00 0.00 C ATOM 646 ND1 HIS A 47 6.319 2.051 9.019 1.00 0.00 N ATOM 647 CD2 HIS A 47 8.055 3.326 8.662 1.00 0.00 C ATOM 648 CE1 HIS A 47 7.225 1.741 9.929 1.00 0.00 C ATOM 649 NE2 HIS A 47 8.288 2.500 9.734 1.00 0.00 N ATOM 0 H HIS A 47 8.091 4.886 6.543 1.00 0.00 H new ATOM 0 HA HIS A 47 7.045 2.474 5.565 1.00 0.00 H new ATOM 0 HB2 HIS A 47 5.842 4.686 7.270 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.066 3.137 7.005 1.00 0.00 H new ATOM 0 HD1 HIS A 47 5.399 1.620 8.932 1.00 0.00 H new ATOM 0 HD2 HIS A 47 8.737 4.060 8.259 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.115 0.994 10.701 1.00 0.00 H new ATOM 657 N GLN A 48 6.016 3.342 3.407 1.00 0.00 N ATOM 658 CA GLN A 48 5.178 3.635 2.250 1.00 0.00 C ATOM 659 C GLN A 48 3.886 2.826 2.294 1.00 0.00 C ATOM 660 O GLN A 48 3.901 1.604 2.142 1.00 0.00 O ATOM 661 CB GLN A 48 5.936 3.338 0.956 1.00 0.00 C ATOM 662 CG GLN A 48 7.080 4.303 0.685 1.00 0.00 C ATOM 663 CD GLN A 48 6.713 5.742 0.988 1.00 0.00 C ATOM 664 OE1 GLN A 48 5.593 6.179 0.722 1.00 0.00 O ATOM 665 NE2 GLN A 48 7.657 6.488 1.549 1.00 0.00 N ATOM 0 H GLN A 48 6.772 2.683 3.224 1.00 0.00 H new ATOM 0 HA GLN A 48 4.923 4.694 2.278 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.331 2.323 1.001 1.00 0.00 H new ATOM 0 HB3 GLN A 48 5.238 3.372 0.120 1.00 0.00 H new ATOM 0 HG2 GLN A 48 7.942 4.017 1.288 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.380 4.221 -0.360 1.00 0.00 H new ATOM 0 HE21 GLN A 48 8.572 6.085 1.752 1.00 0.00 H new ATOM 0 HE22 GLN A 48 7.468 7.464 1.777 1.00 0.00 H new ATOM 674 N THR A 49 2.768 3.514 2.504 1.00 0.00 N ATOM 675 CA THR A 49 1.468 2.859 2.570 1.00 0.00 C ATOM 676 C THR A 49 0.854 2.715 1.182 1.00 0.00 C ATOM 677 O THR A 49 1.368 3.262 0.206 1.00 0.00 O ATOM 678 CB THR A 49 0.492 3.637 3.472 1.00 0.00 C ATOM 679 OG1 THR A 49 0.653 5.045 3.269 1.00 0.00 O ATOM 680 CG2 THR A 49 0.726 3.302 4.938 1.00 0.00 C ATOM 0 H THR A 49 2.737 4.526 2.631 1.00 0.00 H new ATOM 0 HA THR A 49 1.634 1.869 2.996 1.00 0.00 H new ATOM 0 HB THR A 49 -0.524 3.346 3.206 1.00 0.00 H new ATOM 0 HG1 THR A 49 0.028 5.532 3.845 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.025 3.863 5.556 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.574 2.234 5.096 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.746 3.568 5.214 1.00 0.00 H new ATOM 688 N SER A 50 -0.248 1.977 1.101 1.00 0.00 N ATOM 689 CA SER A 50 -0.931 1.759 -0.169 1.00 0.00 C ATOM 690 C SER A 50 -2.434 1.602 0.042 1.00 0.00 C ATOM 691 O SER A 50 -2.898 1.193 1.107 1.00 0.00 O ATOM 692 CB SER A 50 -0.370 0.518 -0.867 1.00 0.00 C ATOM 693 OG SER A 50 0.950 0.746 -1.328 1.00 0.00 O ATOM 0 H SER A 50 -0.687 1.520 1.900 1.00 0.00 H new ATOM 0 HA SER A 50 -0.760 2.631 -0.800 1.00 0.00 H new ATOM 0 HB2 SER A 50 -0.377 -0.326 -0.177 1.00 0.00 H new ATOM 0 HB3 SER A 50 -1.010 0.248 -1.707 1.00 0.00 H new ATOM 0 HG SER A 50 1.246 1.636 -1.045 1.00 0.00 H new ATOM 699 N PRO A 51 -3.214 1.935 -0.997 1.00 0.00 N ATOM 700 CA PRO A 51 -4.676 1.839 -0.952 1.00 0.00 C ATOM 701 C PRO A 51 -5.162 0.394 -0.923 1.00 0.00 C ATOM 702 O PRO A 51 -5.364 -0.224 -1.969 1.00 0.00 O ATOM 703 CB PRO A 51 -5.117 2.526 -2.246 1.00 0.00 C ATOM 704 CG PRO A 51 -3.954 2.381 -3.167 1.00 0.00 C ATOM 705 CD PRO A 51 -2.729 2.429 -2.297 1.00 0.00 C ATOM 0 HA PRO A 51 -5.086 2.294 -0.051 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -6.010 2.057 -2.659 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -5.358 3.575 -2.075 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -4.006 1.441 -3.716 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -3.939 3.182 -3.906 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.930 1.802 -2.693 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -2.331 3.441 -2.219 1.00 0.00 H new ATOM 713 N TYR A 52 -5.348 -0.139 0.279 1.00 0.00 N ATOM 714 CA TYR A 52 -5.808 -1.513 0.443 1.00 0.00 C ATOM 715 C TYR A 52 -7.299 -1.553 0.765 1.00 0.00 C ATOM 716 O TYR A 52 -7.848 -0.611 1.338 1.00 0.00 O ATOM 717 CB TYR A 52 -5.017 -2.209 1.552 1.00 0.00 C ATOM 718 CG TYR A 52 -5.440 -3.641 1.790 1.00 0.00 C ATOM 719 CD1 TYR A 52 -4.843 -4.687 1.098 1.00 0.00 C ATOM 720 CD2 TYR A 52 -6.437 -3.948 2.709 1.00 0.00 C ATOM 721 CE1 TYR A 52 -5.228 -5.997 1.312 1.00 0.00 C ATOM 722 CE2 TYR A 52 -6.827 -5.254 2.930 1.00 0.00 C ATOM 723 CZ TYR A 52 -6.220 -6.275 2.229 1.00 0.00 C ATOM 724 OH TYR A 52 -6.604 -7.578 2.447 1.00 0.00 O ATOM 0 H TYR A 52 -5.187 0.359 1.154 1.00 0.00 H new ATOM 0 HA TYR A 52 -5.643 -2.039 -0.497 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -3.957 -2.189 1.298 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -5.133 -1.646 2.478 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -4.065 -4.473 0.380 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -6.915 -3.151 3.260 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -4.755 -6.798 0.764 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -7.603 -5.475 3.648 1.00 0.00 H new ATOM 0 HH TYR A 52 -7.313 -7.601 3.124 1.00 0.00 H new