USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 299 hydrogens (28 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 142:sc= -0.222 (180deg=-1.14!) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= -0.0213 (180deg=-0.217) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -158:sc= -0.0461 (180deg=-0.42) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 145:sc= -0.538 (180deg=-2.75!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -53:sc= 0.316 USER MOD Single : A 27 HIS : no HD1:sc= -0.127 X(o=-0.13,f=-0.0071) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= -0.0268 (180deg=-0.0268) USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 34 SER OG : rot 37:sc= 0.987 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.0056) USER MOD Single : A 101 NAG O3 : rot 180:sc= 0 USER MOD Single : A 101 NAG O4 : rot 150:sc= -0.0111 USER MOD Single : A 101 NAG O6 : rot -36:sc= 0.0102 USER MOD Single : A 102 NAG O3 : rot 180:sc= 0 USER MOD Single : A 102 NAG O4 : rot 150:sc=-0.00457 USER MOD Single : A 102 NAG O6 : rot -25:sc= 0.00973 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.502 -2.329 -4.633 1.00 0.00 N ATOM 2 CA LYS A 1 2.120 -1.644 -5.762 1.00 0.00 C ATOM 3 C LYS A 1 3.640 -1.638 -5.629 1.00 0.00 C ATOM 4 O LYS A 1 4.191 -1.729 -4.532 1.00 0.00 O ATOM 5 CB LYS A 1 1.601 -0.207 -5.860 1.00 0.00 C ATOM 6 CG LYS A 1 1.777 0.592 -4.581 1.00 0.00 C ATOM 7 CD LYS A 1 0.687 1.638 -4.422 1.00 0.00 C ATOM 8 CE LYS A 1 -0.602 1.024 -3.898 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.481 0.612 -2.472 1.00 0.00 N ATOM 0 H1 LYS A 1 0.628 -1.835 -4.363 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.277 -3.308 -4.902 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.160 -2.333 -3.827 1.00 0.00 H new ATOM 0 HA LYS A 1 1.854 -2.183 -6.671 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.120 0.303 -6.671 1.00 0.00 H new ATOM 0 HB3 LYS A 1 0.543 -0.229 -6.122 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.763 -0.082 -3.725 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.752 1.079 -4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.025 2.416 -3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.499 2.118 -5.382 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.415 1.743 -4.000 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -0.865 0.158 -4.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.430 0.472 -2.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 0.056 -0.277 -2.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.016 1.353 -1.937 1.00 0.00 H new ATOM 23 N PRO A 2 4.334 -1.526 -6.771 1.00 0.00 N ATOM 24 CA PRO A 2 5.799 -1.504 -6.808 1.00 0.00 C ATOM 25 C PRO A 2 6.374 -0.220 -6.218 1.00 0.00 C ATOM 26 O PRO A 2 5.651 0.580 -5.625 1.00 0.00 O ATOM 27 CB PRO A 2 6.119 -1.596 -8.302 1.00 0.00 C ATOM 28 CG PRO A 2 4.914 -1.042 -8.981 1.00 0.00 C ATOM 29 CD PRO A 2 3.742 -1.413 -8.115 1.00 0.00 C ATOM 0 HA PRO A 2 6.233 -2.309 -6.215 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.013 -1.024 -8.552 1.00 0.00 H new ATOM 0 HB3 PRO A 2 6.305 -2.626 -8.604 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.991 0.040 -9.091 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.805 -1.457 -9.983 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.961 -0.653 -8.148 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.287 -2.351 -8.434 1.00 0.00 H new ATOM 37 N ALA A 3 7.679 -0.030 -6.386 1.00 0.00 N ATOM 38 CA ALA A 3 8.350 1.158 -5.873 1.00 0.00 C ATOM 39 C ALA A 3 8.339 2.283 -6.903 1.00 0.00 C ATOM 40 O ALA A 3 9.039 3.284 -6.750 1.00 0.00 O ATOM 41 CB ALA A 3 9.778 0.824 -5.468 1.00 0.00 C ATOM 0 H ALA A 3 8.292 -0.684 -6.873 1.00 0.00 H new ATOM 0 HA ALA A 3 7.806 1.501 -4.993 1.00 0.00 H new ATOM 0 HB1 ALA A 3 10.267 1.720 -5.087 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.767 0.059 -4.692 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.325 0.453 -6.335 1.00 0.00 H new ATOM 47 N TRP A 4 7.543 2.111 -7.952 1.00 0.00 N ATOM 48 CA TRP A 4 7.443 3.112 -9.008 1.00 0.00 C ATOM 49 C TRP A 4 6.186 3.958 -8.838 1.00 0.00 C ATOM 50 O TRP A 4 6.213 5.174 -9.035 1.00 0.00 O ATOM 51 CB TRP A 4 7.436 2.436 -10.380 1.00 0.00 C ATOM 52 CG TRP A 4 8.088 1.087 -10.381 1.00 0.00 C ATOM 53 CD1 TRP A 4 9.288 0.756 -9.818 1.00 0.00 C ATOM 54 CD2 TRP A 4 7.578 -0.111 -10.976 1.00 0.00 C ATOM 55 NE1 TRP A 4 9.554 -0.576 -10.027 1.00 0.00 N ATOM 56 CE2 TRP A 4 8.520 -1.130 -10.734 1.00 0.00 C ATOM 57 CE3 TRP A 4 6.416 -0.423 -11.687 1.00 0.00 C ATOM 58 CZ2 TRP A 4 8.334 -2.436 -11.179 1.00 0.00 C ATOM 59 CZ3 TRP A 4 6.233 -1.720 -12.129 1.00 0.00 C ATOM 60 CH2 TRP A 4 7.188 -2.713 -11.873 1.00 0.00 C ATOM 0 H TRP A 4 6.957 1.288 -8.094 1.00 0.00 H new ATOM 0 HA TRP A 4 8.311 3.767 -8.938 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.406 2.334 -10.721 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.947 3.079 -11.096 1.00 0.00 H new ATOM 0 HD1 TRP A 4 9.933 1.440 -9.287 1.00 0.00 H new ATOM 0 HE1 TRP A 4 10.386 -1.072 -9.707 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.674 0.336 -11.888 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 9.068 -3.203 -10.983 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.339 -1.972 -12.681 1.00 0.00 H new ATOM 0 HH2 TRP A 4 7.016 -3.717 -12.231 1.00 0.00 H new ATOM 71 N CYS A 5 5.086 3.310 -8.471 1.00 0.00 N ATOM 72 CA CYS A 5 3.818 4.003 -8.274 1.00 0.00 C ATOM 73 C CYS A 5 3.692 4.510 -6.840 1.00 0.00 C ATOM 74 O CYS A 5 4.660 4.496 -6.079 1.00 0.00 O ATOM 75 CB CYS A 5 2.649 3.074 -8.603 1.00 0.00 C ATOM 76 SG CYS A 5 2.867 2.118 -10.139 1.00 0.00 S ATOM 0 H CYS A 5 5.047 2.305 -8.304 1.00 0.00 H new ATOM 0 HA CYS A 5 3.792 4.860 -8.947 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.505 2.381 -7.774 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.739 3.668 -8.684 1.00 0.00 H new ATOM 81 N TRP A 6 2.494 4.955 -6.480 1.00 0.00 N ATOM 82 CA TRP A 6 2.241 5.465 -5.137 1.00 0.00 C ATOM 83 C TRP A 6 0.817 5.148 -4.693 1.00 0.00 C ATOM 84 O TRP A 6 0.592 4.707 -3.566 1.00 0.00 O ATOM 85 CB TRP A 6 2.478 6.976 -5.091 1.00 0.00 C ATOM 86 CG TRP A 6 3.195 7.427 -3.854 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.504 7.806 -3.758 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.644 7.544 -2.538 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.799 8.151 -2.462 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.675 8.000 -1.694 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.379 7.309 -1.991 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.478 8.224 -0.334 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.186 7.532 -0.641 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.230 7.987 0.175 1.00 0.00 C ATOM 0 H TRP A 6 1.683 4.973 -7.098 1.00 0.00 H new ATOM 0 HA TRP A 6 2.933 4.974 -4.452 1.00 0.00 H new ATOM 0 HB2 TRP A 6 3.056 7.273 -5.966 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.518 7.489 -5.154 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.204 7.831 -4.580 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.708 8.468 -2.126 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.568 6.960 -2.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.282 8.573 0.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.213 7.352 -0.207 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.046 8.154 1.226 1.00 0.00 H new ATOM 105 N TYR A 7 -0.140 5.374 -5.586 1.00 0.00 N ATOM 106 CA TYR A 7 -1.543 5.113 -5.285 1.00 0.00 C ATOM 107 C TYR A 7 -2.428 5.448 -6.481 1.00 0.00 C ATOM 108 O TYR A 7 -1.941 5.639 -7.596 1.00 0.00 O ATOM 109 CB TYR A 7 -1.984 5.926 -4.067 1.00 0.00 C ATOM 110 CG TYR A 7 -2.813 5.136 -3.079 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.297 4.007 -2.455 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.112 5.520 -2.769 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.051 3.282 -1.553 1.00 0.00 C ATOM 114 CE2 TYR A 7 -4.873 4.801 -1.867 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.338 3.683 -1.263 1.00 0.00 C ATOM 116 OH TYR A 7 -5.092 2.964 -0.363 1.00 0.00 O ATOM 0 H TYR A 7 0.030 5.737 -6.524 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.650 4.051 -5.063 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.100 6.313 -3.560 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.560 6.787 -4.405 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.289 3.691 -2.679 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.534 6.395 -3.241 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.635 2.406 -1.078 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.881 5.113 -1.637 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.975 3.380 -0.270 1.00 0.00 H new ATOM 126 N THR A 8 -3.734 5.518 -6.242 1.00 0.00 N ATOM 127 CA THR A 8 -4.689 5.829 -7.298 1.00 0.00 C ATOM 128 C THR A 8 -5.072 7.305 -7.276 1.00 0.00 C ATOM 129 O THR A 8 -6.152 7.683 -7.730 1.00 0.00 O ATOM 130 CB THR A 8 -5.966 4.978 -7.169 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.628 3.643 -6.775 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.731 4.946 -8.484 1.00 0.00 C ATOM 0 H THR A 8 -4.154 5.363 -5.326 1.00 0.00 H new ATOM 0 HA THR A 8 -4.200 5.597 -8.244 1.00 0.00 H new ATOM 0 HB THR A 8 -6.602 5.431 -6.408 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.446 3.109 -6.694 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.629 4.339 -8.368 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.013 5.961 -8.766 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.100 4.516 -9.262 1.00 0.00 H new ATOM 140 N LEU A 9 -4.180 8.134 -6.746 1.00 0.00 N ATOM 141 CA LEU A 9 -4.424 9.570 -6.666 1.00 0.00 C ATOM 142 C LEU A 9 -4.604 10.170 -8.057 1.00 0.00 C ATOM 143 O LEU A 9 -5.294 11.175 -8.225 1.00 0.00 O ATOM 144 CB LEU A 9 -3.268 10.265 -5.944 1.00 0.00 C ATOM 145 CG LEU A 9 -3.448 10.481 -4.441 1.00 0.00 C ATOM 146 CD1 LEU A 9 -3.304 9.166 -3.691 1.00 0.00 C ATOM 147 CD2 LEU A 9 -2.446 11.504 -3.926 1.00 0.00 C ATOM 0 H LEU A 9 -3.282 7.837 -6.365 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.343 9.726 -6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.363 9.678 -6.101 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.104 11.235 -6.413 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.453 10.866 -4.266 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.435 9.340 -2.623 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.061 8.463 -4.040 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.313 8.751 -3.872 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.588 11.645 -2.855 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.433 11.148 -4.113 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.598 12.453 -4.441 1.00 0.00 H new ATOM 159 N ALA A 10 -3.980 9.546 -9.050 1.00 0.00 N ATOM 160 CA ALA A 10 -4.075 10.016 -10.427 1.00 0.00 C ATOM 161 C ALA A 10 -3.429 11.388 -10.584 1.00 0.00 C ATOM 162 O ALA A 10 -4.099 12.366 -10.916 1.00 0.00 O ATOM 163 CB ALA A 10 -5.529 10.061 -10.870 1.00 0.00 C ATOM 0 H ALA A 10 -3.403 8.714 -8.927 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.535 9.314 -11.063 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.585 10.414 -11.900 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.960 9.062 -10.805 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.086 10.740 -10.223 1.00 0.00 H new ATOM 169 N MET A 11 -2.123 11.454 -10.343 1.00 0.00 N ATOM 170 CA MET A 11 -1.388 12.708 -10.459 1.00 0.00 C ATOM 171 C MET A 11 -1.301 13.155 -11.915 1.00 0.00 C ATOM 172 O MET A 11 -1.983 14.094 -12.328 1.00 0.00 O ATOM 173 CB MET A 11 0.019 12.555 -9.876 1.00 0.00 C ATOM 174 CG MET A 11 0.031 12.301 -8.377 1.00 0.00 C ATOM 175 SD MET A 11 1.584 11.584 -7.807 1.00 0.00 S ATOM 176 CE MET A 11 1.458 9.927 -8.475 1.00 0.00 C ATOM 0 H MET A 11 -1.553 10.655 -10.067 1.00 0.00 H new ATOM 0 HA MET A 11 -1.927 13.469 -9.895 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.525 11.731 -10.380 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.592 13.458 -10.088 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.146 13.240 -7.852 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.790 11.632 -8.119 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.108 9.257 -7.912 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.427 9.581 -8.398 1.00 0.00 H new ATOM 0 HE3 MET A 11 1.762 9.933 -9.522 1.00 0.00 H new ATOM 186 N CYS A 12 -0.459 12.478 -12.688 1.00 0.00 N ATOM 187 CA CYS A 12 -0.283 12.805 -14.098 1.00 0.00 C ATOM 188 C CYS A 12 -1.629 12.869 -14.814 1.00 0.00 C ATOM 189 O CYS A 12 -2.600 12.244 -14.390 1.00 0.00 O ATOM 190 CB CYS A 12 0.619 11.771 -14.774 1.00 0.00 C ATOM 191 SG CYS A 12 -0.186 10.165 -15.073 1.00 0.00 S ATOM 0 H CYS A 12 0.113 11.699 -12.362 1.00 0.00 H new ATOM 0 HA CYS A 12 0.189 13.785 -14.162 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.966 12.174 -15.725 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.501 11.613 -14.154 1.00 0.00 H new ATOM 196 N GLY A 13 -1.678 13.629 -15.904 1.00 0.00 N ATOM 197 CA GLY A 13 -2.909 13.760 -16.662 1.00 0.00 C ATOM 198 C GLY A 13 -3.727 14.963 -16.235 1.00 0.00 C ATOM 199 O GLY A 13 -4.556 15.459 -16.997 1.00 0.00 O ATOM 0 H GLY A 13 -0.888 14.156 -16.276 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.672 13.844 -17.723 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.506 12.856 -16.539 1.00 0.00 H new ATOM 203 N ALA A 14 -3.495 15.431 -15.013 1.00 0.00 N ATOM 204 CA ALA A 14 -4.217 16.582 -14.486 1.00 0.00 C ATOM 205 C ALA A 14 -3.297 17.790 -14.347 1.00 0.00 C ATOM 206 O ALA A 14 -3.504 18.645 -13.487 1.00 0.00 O ATOM 207 CB ALA A 14 -4.849 16.241 -13.145 1.00 0.00 C ATOM 0 H ALA A 14 -2.812 15.030 -14.369 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.007 16.838 -15.192 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.385 17.110 -12.764 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.545 15.412 -13.271 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.070 15.956 -12.438 1.00 0.00 H new ATOM 213 N GLY A 15 -2.278 17.854 -15.199 1.00 0.00 N ATOM 214 CA GLY A 15 -1.341 18.962 -15.154 1.00 0.00 C ATOM 215 C GLY A 15 -0.033 18.586 -14.487 1.00 0.00 C ATOM 216 O GLY A 15 0.977 19.270 -14.657 1.00 0.00 O ATOM 0 H GLY A 15 -2.085 17.158 -15.920 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.142 19.308 -16.168 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.793 19.795 -14.616 1.00 0.00 H new ATOM 220 N TYR A 16 -0.050 17.499 -13.724 1.00 0.00 N ATOM 221 CA TYR A 16 1.143 17.036 -13.026 1.00 0.00 C ATOM 222 C TYR A 16 2.256 16.697 -14.013 1.00 0.00 C ATOM 223 O TYR A 16 3.439 16.774 -13.683 1.00 0.00 O ATOM 224 CB TYR A 16 0.816 15.812 -12.169 1.00 0.00 C ATOM 225 CG TYR A 16 0.530 16.145 -10.722 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.741 16.531 -10.316 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.530 16.071 -9.761 1.00 0.00 C ATOM 228 CE1 TYR A 16 -1.007 16.837 -8.995 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.274 16.373 -8.438 1.00 0.00 C ATOM 230 CZ TYR A 16 0.003 16.756 -8.060 1.00 0.00 C ATOM 231 OH TYR A 16 -0.258 17.058 -6.743 1.00 0.00 O ATOM 0 H TYR A 16 -0.877 16.922 -13.573 1.00 0.00 H new ATOM 0 HA TYR A 16 1.489 17.842 -12.379 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.049 15.302 -12.594 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.652 15.114 -12.214 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.535 16.593 -11.045 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.526 15.772 -10.054 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.000 17.138 -8.697 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.063 16.310 -7.704 1.00 0.00 H new ATOM 0 HH TYR A 16 0.560 16.950 -6.214 1.00 0.00 H new ATOM 241 N ASP A 17 1.866 16.322 -15.227 1.00 0.00 N ATOM 242 CA ASP A 17 2.829 15.972 -16.265 1.00 0.00 C ATOM 243 C ASP A 17 2.530 16.723 -17.559 1.00 0.00 C ATOM 244 O ASP A 17 1.613 17.542 -17.615 1.00 0.00 O ATOM 245 CB ASP A 17 2.811 14.464 -16.520 1.00 0.00 C ATOM 246 CG ASP A 17 3.706 13.704 -15.561 1.00 0.00 C ATOM 247 OD1 ASP A 17 4.739 14.266 -15.143 1.00 0.00 O ATOM 248 OD2 ASP A 17 3.372 12.547 -15.228 1.00 0.00 O ATOM 0 H ASP A 17 0.890 16.253 -15.516 1.00 0.00 H new ATOM 0 HA ASP A 17 3.821 16.262 -15.919 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.789 14.095 -16.429 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.130 14.268 -17.543 1.00 0.00 H new ATOM 253 N SER A 18 3.310 16.439 -18.596 1.00 0.00 N ATOM 254 CA SER A 18 3.132 17.091 -19.888 1.00 0.00 C ATOM 255 C SER A 18 2.040 16.400 -20.699 1.00 0.00 C ATOM 256 O SER A 18 2.416 15.433 -21.360 1.00 0.00 O ATOM 257 CB SER A 18 4.446 17.084 -20.672 1.00 0.00 C ATOM 258 OG SER A 18 5.350 18.048 -20.160 1.00 0.00 O ATOM 0 H SER A 18 4.072 15.761 -18.567 1.00 0.00 H new ATOM 0 HA SER A 18 2.830 18.123 -19.708 1.00 0.00 H new ATOM 0 HB2 SER A 18 4.898 16.094 -20.621 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.247 17.290 -21.724 1.00 0.00 H new ATOM 263 N GLY A 19 0.904 16.376 -19.987 1.00 0.00 N ATOM 264 CA GLY A 19 0.043 15.208 -19.990 1.00 0.00 C ATOM 265 C GLY A 19 0.755 13.964 -20.483 1.00 0.00 C ATOM 266 O GLY A 19 0.562 13.538 -21.622 1.00 0.00 O ATOM 0 H GLY A 19 0.571 17.149 -19.410 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.331 15.033 -18.981 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.824 15.401 -20.622 1.00 0.00 H new ATOM 270 N THR A 20 1.585 13.379 -19.624 1.00 0.00 N ATOM 271 CA THR A 20 2.331 12.179 -19.979 1.00 0.00 C ATOM 272 C THR A 20 2.597 11.314 -18.753 1.00 0.00 C ATOM 273 O THR A 20 2.940 11.822 -17.684 1.00 0.00 O ATOM 274 CB THR A 20 3.674 12.529 -20.648 1.00 0.00 C ATOM 275 OG1 THR A 20 4.243 11.359 -21.246 1.00 0.00 O ATOM 276 CG2 THR A 20 4.647 13.111 -19.634 1.00 0.00 C ATOM 0 H THR A 20 1.757 13.718 -18.677 1.00 0.00 H new ATOM 0 HA THR A 20 1.716 11.623 -20.686 1.00 0.00 H new ATOM 0 HB THR A 20 3.487 13.276 -21.419 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.095 11.590 -21.671 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.588 13.351 -20.129 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.223 14.018 -19.202 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.828 12.383 -18.844 1.00 0.00 H new ATOM 284 N CYS A 21 2.439 10.004 -18.912 1.00 0.00 N ATOM 285 CA CYS A 21 2.663 9.068 -17.817 1.00 0.00 C ATOM 286 C CYS A 21 3.535 7.900 -18.270 1.00 0.00 C ATOM 287 O CYS A 21 4.044 7.890 -19.391 1.00 0.00 O ATOM 288 CB CYS A 21 1.327 8.544 -17.285 1.00 0.00 C ATOM 289 SG CYS A 21 0.073 9.838 -17.021 1.00 0.00 S ATOM 0 H CYS A 21 2.157 9.567 -19.789 1.00 0.00 H new ATOM 0 HA CYS A 21 3.182 9.599 -17.019 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.932 7.808 -17.986 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.502 8.025 -16.343 1.00 0.00 H new ATOM 294 N ASP A 22 3.704 6.919 -17.390 1.00 0.00 N ATOM 295 CA ASP A 22 4.514 5.746 -17.699 1.00 0.00 C ATOM 296 C ASP A 22 4.057 4.541 -16.883 1.00 0.00 C ATOM 297 O ASP A 22 3.386 3.647 -17.400 1.00 0.00 O ATOM 298 CB ASP A 22 5.991 6.033 -17.424 1.00 0.00 C ATOM 299 CG ASP A 22 6.795 6.199 -18.699 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.674 7.262 -19.342 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.545 5.265 -19.053 1.00 0.00 O ATOM 0 H ASP A 22 3.291 6.913 -16.457 1.00 0.00 H new ATOM 0 HA ASP A 22 4.388 5.516 -18.757 1.00 0.00 H new ATOM 0 HB2 ASP A 22 6.077 6.938 -16.823 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.413 5.219 -16.835 1.00 0.00 H new ATOM 306 N TYR A 23 4.425 4.522 -15.607 1.00 0.00 N ATOM 307 CA TYR A 23 4.056 3.425 -14.721 1.00 0.00 C ATOM 308 C TYR A 23 2.544 3.366 -14.528 1.00 0.00 C ATOM 309 O TYR A 23 1.987 2.311 -14.227 1.00 0.00 O ATOM 310 CB TYR A 23 4.749 3.581 -13.366 1.00 0.00 C ATOM 311 CG TYR A 23 6.214 3.939 -13.473 1.00 0.00 C ATOM 312 CD1 TYR A 23 7.050 3.273 -14.361 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.763 4.944 -12.686 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.389 3.596 -14.461 1.00 0.00 C ATOM 315 CE2 TYR A 23 8.100 5.276 -12.781 1.00 0.00 C ATOM 316 CZ TYR A 23 8.909 4.599 -13.670 1.00 0.00 C ATOM 317 OH TYR A 23 10.243 4.925 -13.767 1.00 0.00 O ATOM 0 H TYR A 23 4.979 5.254 -15.163 1.00 0.00 H new ATOM 0 HA TYR A 23 4.382 2.493 -15.183 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.236 4.352 -12.792 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.651 2.650 -12.808 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.645 2.489 -14.984 1.00 0.00 H new ATOM 0 HD2 TYR A 23 6.133 5.475 -11.988 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.025 3.066 -15.155 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.510 6.061 -12.163 1.00 0.00 H new ATOM 0 HH TYR A 23 10.448 5.652 -13.143 1.00 0.00 H new ATOM 327 N MET A 24 1.887 4.507 -14.703 1.00 0.00 N ATOM 328 CA MET A 24 0.438 4.586 -14.550 1.00 0.00 C ATOM 329 C MET A 24 -0.266 3.715 -15.586 1.00 0.00 C ATOM 330 O MET A 24 -1.216 3.000 -15.267 1.00 0.00 O ATOM 331 CB MET A 24 -0.032 6.036 -14.681 1.00 0.00 C ATOM 332 CG MET A 24 0.316 6.898 -13.479 1.00 0.00 C ATOM 333 SD MET A 24 1.944 7.661 -13.619 1.00 0.00 S ATOM 334 CE MET A 24 2.890 6.652 -12.481 1.00 0.00 C ATOM 0 H MET A 24 2.334 5.390 -14.951 1.00 0.00 H new ATOM 0 HA MET A 24 0.182 4.217 -13.557 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.414 6.475 -15.574 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.112 6.048 -14.826 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.438 7.677 -13.365 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.282 6.287 -12.577 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.905 6.532 -12.859 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.921 7.136 -11.505 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.420 5.673 -12.386 1.00 0.00 H new ATOM 344 N TYR A 25 0.205 3.781 -16.826 1.00 0.00 N ATOM 345 CA TYR A 25 -0.381 3.000 -17.909 1.00 0.00 C ATOM 346 C TYR A 25 -0.141 1.508 -17.697 1.00 0.00 C ATOM 347 O TYR A 25 -0.715 0.671 -18.394 1.00 0.00 O ATOM 348 CB TYR A 25 0.202 3.436 -19.254 1.00 0.00 C ATOM 349 CG TYR A 25 -0.415 4.704 -19.799 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.430 5.872 -19.046 1.00 0.00 C ATOM 351 CD2 TYR A 25 -0.984 4.735 -21.066 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.994 7.033 -19.539 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.549 5.891 -21.568 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.551 7.038 -20.801 1.00 0.00 C ATOM 355 OH TYR A 25 -2.113 8.192 -21.297 1.00 0.00 O ATOM 0 H TYR A 25 0.991 4.367 -17.106 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.456 3.180 -17.912 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.276 3.583 -19.144 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.062 2.634 -19.978 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.007 5.872 -18.058 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.985 3.839 -21.669 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.999 7.931 -18.940 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.987 5.897 -22.555 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.459 8.026 -22.199 1.00 0.00 H new ATOM 365 N SER A 26 0.710 1.184 -16.730 1.00 0.00 N ATOM 366 CA SER A 26 1.030 -0.206 -16.427 1.00 0.00 C ATOM 367 C SER A 26 0.013 -0.798 -15.456 1.00 0.00 C ATOM 368 O SER A 26 0.347 -1.650 -14.632 1.00 0.00 O ATOM 369 CB SER A 26 2.437 -0.310 -15.836 1.00 0.00 C ATOM 370 OG SER A 26 2.884 -1.655 -15.816 1.00 0.00 O ATOM 0 H SER A 26 1.191 1.865 -16.142 1.00 0.00 H new ATOM 0 HA SER A 26 0.991 -0.773 -17.357 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.127 0.297 -16.422 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.440 0.093 -14.823 1.00 0.00 H new ATOM 0 HG SER A 26 2.215 -2.216 -15.370 1.00 0.00 H new ATOM 376 N HIS A 27 -1.231 -0.341 -15.560 1.00 0.00 N ATOM 377 CA HIS A 27 -2.298 -0.825 -14.691 1.00 0.00 C ATOM 378 C HIS A 27 -1.921 -0.659 -13.222 1.00 0.00 C ATOM 379 O HIS A 27 -1.989 -1.609 -12.442 1.00 0.00 O ATOM 380 CB HIS A 27 -2.600 -2.293 -14.990 1.00 0.00 C ATOM 381 CG HIS A 27 -4.011 -2.690 -14.679 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.347 -3.916 -14.145 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.174 -2.014 -14.828 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.657 -3.978 -13.981 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.182 -2.836 -14.387 1.00 0.00 N ATOM 0 H HIS A 27 -1.525 0.363 -16.237 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.191 -0.231 -14.887 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.400 -2.489 -16.043 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.919 -2.920 -14.414 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.288 -1.014 -15.221 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.205 -4.819 -13.583 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.175 -2.603 -14.375 1.00 0.00 H new ATOM 393 N CYS A 28 -1.523 0.554 -12.852 1.00 0.00 N ATOM 394 CA CYS A 28 -1.133 0.845 -11.478 1.00 0.00 C ATOM 395 C CYS A 28 -2.071 1.873 -10.853 1.00 0.00 C ATOM 396 O CYS A 28 -2.154 1.992 -9.630 1.00 0.00 O ATOM 397 CB CYS A 28 0.307 1.357 -11.431 1.00 0.00 C ATOM 398 SG CYS A 28 1.245 0.808 -9.969 1.00 0.00 S ATOM 0 H CYS A 28 -1.462 1.351 -13.485 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.201 -0.079 -10.904 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.828 1.026 -12.329 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.295 2.447 -11.453 1.00 0.00 H new ATOM 403 N PHE A 29 -2.776 2.615 -11.701 1.00 0.00 N ATOM 404 CA PHE A 29 -3.708 3.635 -11.233 1.00 0.00 C ATOM 405 C PHE A 29 -5.132 3.314 -11.676 1.00 0.00 C ATOM 406 O PHE A 29 -6.100 3.707 -11.026 1.00 0.00 O ATOM 407 CB PHE A 29 -3.296 5.012 -11.757 1.00 0.00 C ATOM 408 CG PHE A 29 -2.179 5.641 -10.975 1.00 0.00 C ATOM 409 CD1 PHE A 29 -0.977 4.974 -10.799 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.330 6.900 -10.416 1.00 0.00 C ATOM 411 CE1 PHE A 29 0.052 5.551 -10.080 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.304 7.482 -9.695 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.111 6.807 -9.528 1.00 0.00 C ATOM 0 H PHE A 29 -2.720 2.529 -12.716 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.679 3.646 -10.143 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.992 4.919 -12.799 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.162 5.674 -11.736 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.843 3.992 -11.229 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.260 7.433 -10.545 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.984 5.020 -9.949 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.435 8.463 -9.263 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.693 7.260 -8.967 1.00 0.00 H new ATOM 423 N GLY A 30 -5.252 2.598 -12.790 1.00 0.00 N ATOM 424 CA GLY A 30 -6.561 2.237 -13.303 1.00 0.00 C ATOM 425 C GLY A 30 -7.030 3.170 -14.402 1.00 0.00 C ATOM 426 O GLY A 30 -8.231 3.334 -14.616 1.00 0.00 O ATOM 0 H GLY A 30 -4.466 2.262 -13.346 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.529 1.217 -13.686 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.284 2.249 -12.487 1.00 0.00 H new ATOM 430 N VAL A 31 -6.080 3.783 -15.101 1.00 0.00 N ATOM 431 CA VAL A 31 -6.403 4.705 -16.183 1.00 0.00 C ATOM 432 C VAL A 31 -6.282 4.022 -17.541 1.00 0.00 C ATOM 433 O VAL A 31 -7.022 4.334 -18.474 1.00 0.00 O ATOM 434 CB VAL A 31 -5.485 5.942 -16.160 1.00 0.00 C ATOM 435 CG1 VAL A 31 -5.671 6.721 -14.867 1.00 0.00 C ATOM 436 CG2 VAL A 31 -4.031 5.529 -16.339 1.00 0.00 C ATOM 0 H VAL A 31 -5.081 3.658 -14.937 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.434 5.024 -16.030 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.759 6.593 -16.990 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -5.014 7.591 -14.869 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -6.707 7.049 -14.785 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.425 6.082 -14.019 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.396 6.415 -16.320 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.741 4.858 -15.530 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.913 5.018 -17.295 1.00 0.00 H new ATOM 446 N LYS A 32 -5.343 3.087 -17.645 1.00 0.00 N ATOM 447 CA LYS A 32 -5.125 2.357 -18.888 1.00 0.00 C ATOM 448 C LYS A 32 -6.408 1.675 -19.351 1.00 0.00 C ATOM 449 O LYS A 32 -6.981 0.854 -18.634 1.00 0.00 O ATOM 450 CB LYS A 32 -4.019 1.314 -18.704 1.00 0.00 C ATOM 451 CG LYS A 32 -3.914 0.329 -19.854 1.00 0.00 C ATOM 452 CD LYS A 32 -3.558 1.027 -21.156 1.00 0.00 C ATOM 453 CE LYS A 32 -2.092 1.431 -21.189 1.00 0.00 C ATOM 454 NZ LYS A 32 -1.593 1.595 -22.582 1.00 0.00 N ATOM 0 H LYS A 32 -4.721 2.817 -16.883 1.00 0.00 H new ATOM 0 HA LYS A 32 -4.819 3.073 -19.651 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.064 1.826 -18.587 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.200 0.764 -17.781 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.157 -0.421 -19.624 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.861 -0.198 -19.970 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.773 0.366 -21.995 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.183 1.911 -21.279 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.961 2.366 -20.644 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.496 0.676 -20.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.590 1.870 -22.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.695 0.696 -23.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.145 2.333 -23.064 1.00 0.00 H new ATOM 468 N HIS A 33 -6.855 2.019 -20.555 1.00 0.00 N ATOM 469 CA HIS A 33 -8.070 1.439 -21.115 1.00 0.00 C ATOM 470 C HIS A 33 -7.822 0.008 -21.584 1.00 0.00 C ATOM 471 O HIS A 33 -6.896 -0.252 -22.352 1.00 0.00 O ATOM 472 CB HIS A 33 -8.577 2.289 -22.280 1.00 0.00 C ATOM 473 CG HIS A 33 -9.146 3.608 -21.856 1.00 0.00 C ATOM 474 ND1 HIS A 33 -8.794 4.804 -22.445 1.00 0.00 N ATOM 475 CD2 HIS A 33 -10.048 3.915 -20.895 1.00 0.00 C ATOM 476 CE1 HIS A 33 -9.455 5.790 -21.864 1.00 0.00 C ATOM 477 NE2 HIS A 33 -10.223 5.277 -20.920 1.00 0.00 N ATOM 0 H HIS A 33 -6.393 2.697 -21.161 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.828 1.421 -20.332 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.756 2.463 -22.976 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.341 1.730 -22.821 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.539 3.218 -20.232 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -9.380 6.837 -22.118 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -10.845 5.806 -20.309 1.00 0.00 H new ATOM 485 N SER A 34 -8.656 -0.916 -21.116 1.00 0.00 N ATOM 486 CA SER A 34 -8.525 -2.320 -21.484 1.00 0.00 C ATOM 487 C SER A 34 -9.282 -2.617 -22.775 1.00 0.00 C ATOM 488 O SER A 34 -10.512 -2.675 -22.786 1.00 0.00 O ATOM 489 CB SER A 34 -9.044 -3.215 -20.357 1.00 0.00 C ATOM 490 OG SER A 34 -10.436 -3.033 -20.162 1.00 0.00 O ATOM 0 H SER A 34 -9.429 -0.717 -20.481 1.00 0.00 H new ATOM 0 HA SER A 34 -7.468 -2.530 -21.647 1.00 0.00 H new ATOM 0 HB2 SER A 34 -8.840 -4.259 -20.594 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.511 -2.988 -19.433 1.00 0.00 H new ATOM 0 HG SER A 34 -10.873 -2.901 -21.029 1.00 0.00 H new ATOM 496 N SER A 35 -8.538 -2.805 -23.860 1.00 0.00 N ATOM 497 CA SER A 35 -9.138 -3.092 -25.158 1.00 0.00 C ATOM 498 C SER A 35 -10.009 -4.343 -25.089 1.00 0.00 C ATOM 499 O SER A 35 -11.112 -4.376 -25.632 1.00 0.00 O ATOM 500 CB SER A 35 -8.050 -3.272 -26.218 1.00 0.00 C ATOM 501 OG SER A 35 -8.543 -3.986 -27.338 1.00 0.00 O ATOM 0 H SER A 35 -7.519 -2.764 -23.866 1.00 0.00 H new ATOM 0 HA SER A 35 -9.768 -2.246 -25.434 1.00 0.00 H new ATOM 0 HB2 SER A 35 -7.684 -2.296 -26.537 1.00 0.00 H new ATOM 0 HB3 SER A 35 -7.203 -3.805 -25.787 1.00 0.00 H new ATOM 0 HG SER A 35 -7.829 -4.087 -28.002 1.00 0.00 H new ATOM 507 N GLY A 36 -9.503 -5.372 -24.415 1.00 0.00 N ATOM 508 CA GLY A 36 -10.247 -6.612 -24.287 1.00 0.00 C ATOM 509 C GLY A 36 -9.356 -7.789 -23.943 1.00 0.00 C ATOM 510 O GLY A 36 -8.172 -7.800 -24.279 1.00 0.00 O ATOM 0 H GLY A 36 -8.592 -5.369 -23.956 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.008 -6.498 -23.515 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.770 -6.817 -25.221 1.00 0.00 H new ATOM 514 N GLY A 37 -9.926 -8.784 -23.270 1.00 0.00 N ATOM 515 CA GLY A 37 -9.160 -9.957 -22.891 1.00 0.00 C ATOM 516 C GLY A 37 -8.013 -9.624 -21.957 1.00 0.00 C ATOM 517 O GLY A 37 -8.230 -9.216 -20.817 1.00 0.00 O ATOM 0 H GLY A 37 -10.904 -8.799 -22.981 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -9.820 -10.678 -22.408 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -8.767 -10.436 -23.788 1.00 0.00 H new ATOM 521 N GLY A 38 -6.787 -9.798 -22.442 1.00 0.00 N ATOM 522 CA GLY A 38 -5.620 -9.510 -21.630 1.00 0.00 C ATOM 523 C GLY A 38 -4.385 -9.240 -22.465 1.00 0.00 C ATOM 524 O GLY A 38 -3.949 -10.094 -23.237 1.00 0.00 O ATOM 0 H GLY A 38 -6.582 -10.133 -23.383 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -5.825 -8.645 -20.999 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -5.428 -10.351 -20.964 1.00 0.00 H new ATOM 528 N GLY A 39 -3.818 -8.047 -22.313 1.00 0.00 N ATOM 529 CA GLY A 39 -2.631 -7.687 -23.067 1.00 0.00 C ATOM 530 C GLY A 39 -1.369 -7.756 -22.230 1.00 0.00 C ATOM 531 O GLY A 39 -1.344 -7.286 -21.093 1.00 0.00 O ATOM 0 H GLY A 39 -4.160 -7.323 -21.681 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.532 -8.354 -23.923 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.747 -6.677 -23.461 1.00 0.00 H new ATOM 535 N SER A 40 -0.319 -8.344 -22.794 1.00 0.00 N ATOM 536 CA SER A 40 0.951 -8.477 -22.089 1.00 0.00 C ATOM 537 C SER A 40 2.124 -8.384 -23.061 1.00 0.00 C ATOM 538 O SER A 40 2.006 -8.753 -24.230 1.00 0.00 O ATOM 539 CB SER A 40 1.003 -9.807 -21.335 1.00 0.00 C ATOM 540 OG SER A 40 2.237 -9.960 -20.656 1.00 0.00 O ATOM 0 H SER A 40 -0.322 -8.736 -23.736 1.00 0.00 H new ATOM 0 HA SER A 40 1.029 -7.659 -21.373 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.182 -9.855 -20.619 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.865 -10.631 -22.035 1.00 0.00 H new ATOM 0 HG SER A 40 2.245 -10.817 -20.181 1.00 0.00 H new ATOM 546 N TYR A 41 3.254 -7.889 -22.570 1.00 0.00 N ATOM 547 CA TYR A 41 4.448 -7.745 -23.394 1.00 0.00 C ATOM 548 C TYR A 41 4.989 -9.108 -23.812 1.00 0.00 C ATOM 549 O TYR A 41 4.683 -10.128 -23.192 1.00 0.00 O ATOM 550 CB TYR A 41 5.525 -6.966 -22.637 1.00 0.00 C ATOM 551 CG TYR A 41 6.443 -6.171 -23.537 1.00 0.00 C ATOM 552 CD1 TYR A 41 6.141 -4.861 -23.887 1.00 0.00 C ATOM 553 CD2 TYR A 41 7.613 -6.730 -24.037 1.00 0.00 C ATOM 554 CE1 TYR A 41 6.977 -4.131 -24.710 1.00 0.00 C ATOM 555 CE2 TYR A 41 8.455 -6.007 -24.859 1.00 0.00 C ATOM 556 CZ TYR A 41 8.133 -4.708 -25.193 1.00 0.00 C ATOM 557 OH TYR A 41 8.968 -3.984 -26.012 1.00 0.00 O ATOM 0 H TYR A 41 3.368 -7.580 -21.605 1.00 0.00 H new ATOM 0 HA TYR A 41 4.174 -7.192 -24.293 1.00 0.00 H new ATOM 0 HB2 TYR A 41 5.043 -6.287 -21.933 1.00 0.00 H new ATOM 0 HB3 TYR A 41 6.121 -7.664 -22.050 1.00 0.00 H new ATOM 0 HD1 TYR A 41 5.237 -4.405 -23.509 1.00 0.00 H new ATOM 0 HD2 TYR A 41 7.868 -7.747 -23.778 1.00 0.00 H new ATOM 0 HE1 TYR A 41 6.727 -3.114 -24.974 1.00 0.00 H new ATOM 0 HE2 TYR A 41 9.361 -6.456 -25.238 1.00 0.00 H new ATOM 0 HH TYR A 41 9.738 -4.535 -26.264 1.00 0.00 H new ATOM 567 N HIS A 42 5.796 -9.119 -24.868 1.00 0.00 N ATOM 568 CA HIS A 42 6.383 -10.357 -25.370 1.00 0.00 C ATOM 569 C HIS A 42 7.775 -10.574 -24.785 1.00 0.00 C ATOM 570 O HIS A 42 8.686 -11.032 -25.476 1.00 0.00 O ATOM 571 CB HIS A 42 6.457 -10.328 -26.897 1.00 0.00 C ATOM 572 CG HIS A 42 5.139 -10.571 -27.565 1.00 0.00 C ATOM 573 ND1 HIS A 42 4.819 -10.063 -28.806 1.00 0.00 N ATOM 574 CD2 HIS A 42 4.056 -11.274 -27.158 1.00 0.00 C ATOM 575 CE1 HIS A 42 3.596 -10.441 -29.133 1.00 0.00 C ATOM 576 NE2 HIS A 42 3.111 -11.178 -28.150 1.00 0.00 N ATOM 0 H HIS A 42 6.059 -8.285 -25.393 1.00 0.00 H new ATOM 0 HA HIS A 42 5.745 -11.185 -25.060 1.00 0.00 H new ATOM 0 HB2 HIS A 42 6.843 -9.360 -27.216 1.00 0.00 H new ATOM 0 HB3 HIS A 42 7.169 -11.082 -27.232 1.00 0.00 H new ATOM 0 HD2 HIS A 42 3.954 -11.811 -26.226 1.00 0.00 H new ATOM 0 HE1 HIS A 42 3.081 -10.190 -30.048 1.00 0.00 H new ATOM 0 HE2 HIS A 42 2.185 -11.606 -28.131 1.00 0.00 H new ATOM 584 N CYS A 43 7.934 -10.243 -23.508 1.00 0.00 N ATOM 585 CA CYS A 43 9.215 -10.400 -22.830 1.00 0.00 C ATOM 586 C CYS A 43 9.514 -11.874 -22.569 1.00 0.00 C ATOM 587 O CYS A 43 10.638 -12.203 -22.193 1.00 0.00 O ATOM 588 CB CYS A 43 9.215 -9.627 -21.510 1.00 0.00 C ATOM 589 SG CYS A 43 10.864 -9.439 -20.759 1.00 0.00 S ATOM 0 H CYS A 43 7.191 -9.864 -22.921 1.00 0.00 H new ATOM 0 HA CYS A 43 9.993 -9.998 -23.478 1.00 0.00 H new ATOM 0 HB2 CYS A 43 8.790 -8.638 -21.681 1.00 0.00 H new ATOM 0 HB3 CYS A 43 8.561 -10.137 -20.803 1.00 0.00 H new TER 594 CYS A 43 HETATM 595 C1 NAG A 101 5.806 19.255 -20.706 1.00 0.00 C HETATM 596 C2 NAG A 101 6.079 20.370 -19.696 1.00 0.00 C HETATM 597 C3 NAG A 101 6.451 21.651 -20.450 1.00 0.00 C HETATM 598 C4 NAG A 101 7.606 21.338 -21.407 1.00 0.00 C HETATM 599 C5 NAG A 101 7.218 20.149 -22.288 1.00 0.00 C HETATM 600 C6 NAG A 101 8.354 19.851 -23.269 1.00 0.00 C HETATM 601 C7 NAG A 101 4.691 19.928 -17.743 1.00 0.00 C HETATM 602 C8 NAG A 101 3.456 20.172 -16.914 1.00 0.00 C HETATM 603 N2 NAG A 101 4.879 20.607 -18.891 1.00 0.00 N HETATM 604 O3 NAG A 101 6.856 22.661 -19.525 1.00 0.00 O HETATM 605 O4 NAG A 101 7.872 22.475 -22.229 1.00 0.00 O HETATM 606 O5 NAG A 101 6.979 19.002 -21.476 1.00 0.00 O HETATM 607 O6 NAG A 101 7.991 18.745 -24.097 1.00 0.00 O HETATM 608 O7 NAG A 101 5.516 19.119 -17.376 1.00 0.00 O HETATM 0 HO6 NAG A 101 7.471 18.100 -23.573 1.00 0.00 H new HETATM 0 HO4 NAG A 101 8.822 22.490 -22.469 1.00 0.00 H new HETATM 0 HO3 NAG A 101 7.094 23.476 -20.014 1.00 0.00 H new HETATM 0 HN2 NAG A 101 4.185 21.287 -19.200 1.00 0.00 H new HETATM 0 H83 NAG A 101 3.424 21.218 -16.608 1.00 0.00 H new HETATM 0 H82 NAG A 101 2.570 19.939 -17.504 1.00 0.00 H new HETATM 0 H81 NAG A 101 3.480 19.536 -16.029 1.00 0.00 H new HETATM 0 H62 NAG A 101 8.557 20.728 -23.884 1.00 0.00 H new HETATM 0 H61 NAG A 101 9.270 19.625 -22.723 1.00 0.00 H new HETATM 0 H5 NAG A 101 6.311 20.392 -22.841 1.00 0.00 H new HETATM 0 H4 NAG A 101 8.500 21.095 -20.833 1.00 0.00 H new HETATM 0 H3 NAG A 101 5.588 22.013 -21.009 1.00 0.00 H new HETATM 0 H2 NAG A 101 6.900 20.078 -19.041 1.00 0.00 H new HETATM 623 C1 NAG A 102 12.731 -10.012 -21.139 1.00 0.00 C HETATM 624 C2 NAG A 102 14.042 -10.800 -21.130 1.00 0.00 C HETATM 625 C3 NAG A 102 15.176 -9.892 -21.617 1.00 0.00 C HETATM 626 C4 NAG A 102 14.779 -9.297 -22.973 1.00 0.00 C HETATM 627 C5 NAG A 102 13.411 -8.623 -22.842 1.00 0.00 C HETATM 628 C6 NAG A 102 13.023 -7.998 -24.184 1.00 0.00 C HETATM 629 C7 NAG A 102 13.878 -12.453 -19.348 1.00 0.00 C HETATM 630 C8 NAG A 102 14.175 -12.923 -17.948 1.00 0.00 C HETATM 631 N2 NAG A 102 14.331 -11.256 -19.769 1.00 0.00 N HETATM 632 O3 NAG A 102 16.379 -10.649 -21.761 1.00 0.00 O HETATM 633 O4 NAG A 102 15.750 -8.331 -23.378 1.00 0.00 O HETATM 634 O5 NAG A 102 12.431 -9.587 -22.466 1.00 0.00 O HETATM 635 O6 NAG A 102 11.749 -7.363 -24.062 1.00 0.00 O HETATM 636 O7 NAG A 102 13.229 -13.153 -20.097 1.00 0.00 O HETATM 0 HO6 NAG A 102 11.244 -7.780 -23.333 1.00 0.00 H new HETATM 0 HO4 NAG A 102 15.798 -8.306 -24.356 1.00 0.00 H new HETATM 0 HO3 NAG A 102 17.099 -10.063 -22.074 1.00 0.00 H new HETATM 0 HN2 NAG A 102 14.876 -10.667 -19.139 1.00 0.00 H new HETATM 0 H83 NAG A 102 15.254 -12.987 -17.807 1.00 0.00 H new HETATM 0 H82 NAG A 102 13.756 -12.217 -17.231 1.00 0.00 H new HETATM 0 H81 NAG A 102 13.730 -13.906 -17.792 1.00 0.00 H new HETATM 0 H62 NAG A 102 13.776 -7.272 -24.490 1.00 0.00 H new HETATM 0 H61 NAG A 102 12.987 -8.765 -24.958 1.00 0.00 H new HETATM 0 H5 NAG A 102 13.463 -7.848 -22.077 1.00 0.00 H new HETATM 0 H4 NAG A 102 14.730 -10.089 -23.720 1.00 0.00 H new HETATM 0 H3 NAG A 102 15.346 -9.095 -20.893 1.00 0.00 H new HETATM 0 H2 NAG A 102 13.955 -11.665 -21.788 1.00 0.00 H new