USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 SER OG : rot -166:sc= 0.972 USER MOD Single : A 6 ASN : amide:sc= -0.48 X(o=-0.48,f=-0.02) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0657 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 TYR OH : rot 86:sc= 0.00216 USER MOD Single : A 14 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.5!) USER MOD Single : A 15 THR OG1 : rot 62:sc= -0.447! USER MOD Single : A 22 SER OG : rot 180:sc= 0.144 USER MOD Single : A 24 GLN : amide:sc= -0.156 K(o=-0.16,f=-1) USER MOD Single : A 28 SER OG : rot -22:sc= 0.261 USER MOD Single : A 30 SER OG : rot 87:sc= 0.296 USER MOD Single : A 33 LYS NZ :NH3+ 148:sc= -0.606 (180deg=-3.98!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.122 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 2.256 1.672 3.206 1.00 0.00 N ATOM 26 CA SER A 2 2.563 0.336 2.725 1.00 0.00 C ATOM 27 C SER A 2 3.824 0.341 1.868 1.00 0.00 C ATOM 28 O SER A 2 4.271 1.390 1.415 1.00 0.00 O ATOM 29 CB SER A 2 1.390 -0.154 1.922 1.00 0.00 C ATOM 30 OG SER A 2 1.221 0.482 0.701 1.00 0.00 O ATOM 0 HA SER A 2 2.745 -0.325 3.572 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.508 -1.223 1.747 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.483 -0.026 2.513 1.00 0.00 H new ATOM 0 HG SER A 2 0.333 0.273 0.343 1.00 0.00 H new ATOM 36 N CYS A 3 4.397 -0.762 1.665 1.00 0.00 N ATOM 37 CA CYS A 3 5.618 -0.887 0.871 1.00 0.00 C ATOM 38 C CYS A 3 5.302 -1.439 -0.438 1.00 0.00 C ATOM 39 O CYS A 3 5.184 -2.649 -0.622 1.00 0.00 O ATOM 40 CB CYS A 3 6.620 -1.796 1.582 1.00 0.00 C ATOM 41 SG CYS A 3 8.071 -0.916 2.253 1.00 0.00 S ATOM 0 H CYS A 3 4.055 -1.648 2.037 1.00 0.00 H new ATOM 0 HA CYS A 3 6.060 0.102 0.750 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.112 -2.313 2.396 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.962 -2.560 0.884 1.00 0.00 H new ATOM 46 N CYS A 4 5.182 -0.539 -1.413 1.00 0.00 N ATOM 47 CA CYS A 4 4.886 -0.934 -2.784 1.00 0.00 C ATOM 48 C CYS A 4 6.084 -0.644 -3.695 1.00 0.00 C ATOM 49 O CYS A 4 6.835 0.217 -3.458 1.00 0.00 O ATOM 50 CB CYS A 4 3.645 -0.202 -3.298 1.00 0.00 C ATOM 51 SG CYS A 4 2.302 -1.306 -3.838 1.00 0.00 S ATOM 0 H CYS A 4 5.286 0.467 -1.277 1.00 0.00 H new ATOM 0 HA CYS A 4 4.688 -2.006 -2.796 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.269 0.451 -2.510 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.933 0.437 -4.132 1.00 0.00 H new ATOM 56 N PRO A 5 6.278 -1.461 -4.746 1.00 0.00 N ATOM 57 CA PRO A 5 7.395 -1.294 -5.679 1.00 0.00 C ATOM 58 C PRO A 5 7.437 0.026 -6.308 1.00 0.00 C ATOM 59 O PRO A 5 8.516 0.569 -6.519 1.00 0.00 O ATOM 60 CB PRO A 5 7.126 -2.352 -6.766 1.00 0.00 C ATOM 61 CG PRO A 5 5.714 -2.786 -6.560 1.00 0.00 C ATOM 62 CD PRO A 5 5.439 -2.613 -5.099 1.00 0.00 C ATOM 0 HA PRO A 5 8.346 -1.400 -5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.267 -1.935 -7.763 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.813 -3.193 -6.673 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.030 -2.186 -7.160 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.577 -3.824 -6.863 1.00 0.00 H new ATOM 0 HD2 PRO A 5 4.384 -2.420 -4.906 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.710 -3.501 -4.528 1.00 0.00 H new ATOM 70 N ASN A 6 6.265 0.579 -6.597 1.00 0.00 N ATOM 71 CA ASN A 6 6.201 1.906 -7.195 1.00 0.00 C ATOM 72 C ASN A 6 5.005 2.694 -6.663 1.00 0.00 C ATOM 73 O ASN A 6 4.011 2.118 -6.215 1.00 0.00 O ATOM 74 CB ASN A 6 6.115 1.803 -8.721 1.00 0.00 C ATOM 75 CG ASN A 6 5.336 0.584 -9.190 1.00 0.00 C ATOM 76 OD1 ASN A 6 5.855 -0.160 -9.936 1.00 0.00 O ATOM 77 ND2 ASN A 6 4.088 0.468 -8.750 1.00 0.00 N ATOM 0 H ASN A 6 5.361 0.138 -6.430 1.00 0.00 H new ATOM 0 HA ASN A 6 7.113 2.437 -6.922 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.643 2.703 -9.115 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.123 1.765 -9.135 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.508 -0.311 -9.061 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.710 1.158 -8.101 1.00 0.00 H new ATOM 84 N THR A 7 5.112 4.024 -6.725 1.00 0.00 N ATOM 85 CA THR A 7 4.048 4.903 -6.254 1.00 0.00 C ATOM 86 C THR A 7 2.722 4.563 -6.920 1.00 0.00 C ATOM 87 O THR A 7 1.648 4.889 -6.400 1.00 0.00 O ATOM 88 CB THR A 7 4.410 6.362 -6.522 1.00 0.00 C ATOM 89 OG1 THR A 7 5.700 6.661 -6.020 1.00 0.00 O ATOM 90 CG2 THR A 7 3.440 7.343 -5.909 1.00 0.00 C ATOM 0 H THR A 7 5.926 4.512 -7.098 1.00 0.00 H new ATOM 0 HA THR A 7 3.938 4.754 -5.180 1.00 0.00 H new ATOM 0 HB THR A 7 4.374 6.471 -7.606 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.913 7.600 -6.204 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.758 8.360 -6.138 1.00 0.00 H new ATOM 0 HG22 THR A 7 2.444 7.173 -6.317 1.00 0.00 H new ATOM 0 HG23 THR A 7 3.417 7.205 -4.828 1.00 0.00 H new ATOM 98 N THR A 8 2.781 3.903 -8.072 1.00 0.00 N ATOM 99 CA THR A 8 1.586 3.516 -8.808 1.00 0.00 C ATOM 100 C THR A 8 0.649 2.738 -7.903 1.00 0.00 C ATOM 101 O THR A 8 -0.489 2.914 -7.950 1.00 0.00 O ATOM 102 CB THR A 8 1.957 2.675 -10.034 1.00 0.00 C ATOM 103 OG1 THR A 8 3.191 3.109 -10.579 1.00 0.00 O ATOM 104 CG2 THR A 8 0.918 2.735 -11.129 1.00 0.00 C ATOM 0 H THR A 8 3.654 3.623 -8.519 1.00 0.00 H new ATOM 0 HA THR A 8 1.081 4.419 -9.151 1.00 0.00 H new ATOM 0 HB THR A 8 2.025 1.647 -9.679 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.415 2.561 -11.360 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.239 2.119 -11.969 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.033 2.363 -10.749 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.798 3.766 -11.460 1.00 0.00 H new ATOM 112 N GLY A 9 1.223 1.888 -7.059 1.00 0.00 N ATOM 113 CA GLY A 9 0.430 1.107 -6.140 1.00 0.00 C ATOM 114 C GLY A 9 -0.282 1.994 -5.216 1.00 0.00 C ATOM 115 O GLY A 9 -1.422 1.687 -4.872 1.00 0.00 O ATOM 0 H GLY A 9 2.229 1.728 -6.998 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.283 0.494 -6.692 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.071 0.425 -5.582 1.00 0.00 H new ATOM 119 N ARG A 10 0.235 3.117 -4.833 1.00 0.00 N ATOM 120 CA ARG A 10 -0.354 4.067 -3.965 1.00 0.00 C ATOM 121 C ARG A 10 -1.624 4.569 -4.629 1.00 0.00 C ATOM 122 O ARG A 10 -2.583 4.969 -3.960 1.00 0.00 O ATOM 123 CB ARG A 10 0.492 5.251 -3.644 1.00 0.00 C ATOM 124 CG ARG A 10 0.000 6.190 -2.591 1.00 0.00 C ATOM 125 CD ARG A 10 0.160 5.626 -1.188 1.00 0.00 C ATOM 126 NE ARG A 10 1.480 5.787 -0.704 1.00 0.00 N ATOM 127 CZ ARG A 10 1.829 5.694 0.494 1.00 0.00 C ATOM 128 NH1 ARG A 10 0.913 5.440 1.419 1.00 0.00 N ATOM 129 NH2 ARG A 10 3.097 5.849 0.845 1.00 0.00 N ATOM 0 H ARG A 10 1.159 3.411 -5.151 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.521 3.553 -3.019 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.474 4.889 -3.339 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.634 5.821 -4.562 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.544 7.131 -2.665 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.051 6.415 -2.771 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -0.537 6.124 -0.514 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.100 4.567 -1.190 1.00 0.00 H new ATOM 0 HE ARG A 10 2.207 5.996 -1.388 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.064 5.323 1.151 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.186 5.362 2.399 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.802 6.047 0.135 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.368 5.771 1.825 1.00 0.00 H new ATOM 143 N ASN A 11 -1.631 4.520 -5.959 1.00 0.00 N ATOM 144 CA ASN A 11 -2.800 4.946 -6.725 1.00 0.00 C ATOM 145 C ASN A 11 -3.953 3.996 -6.471 1.00 0.00 C ATOM 146 O ASN A 11 -5.038 4.406 -6.071 1.00 0.00 O ATOM 147 CB ASN A 11 -2.465 4.999 -8.216 1.00 0.00 C ATOM 148 CG ASN A 11 -3.153 6.153 -8.919 1.00 0.00 C ATOM 149 OD1 ASN A 11 -4.205 5.981 -9.545 1.00 0.00 O ATOM 150 ND2 ASN A 11 -2.562 7.342 -8.829 1.00 0.00 N ATOM 0 H ASN A 11 -0.848 4.193 -6.525 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.092 5.946 -6.405 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.386 5.092 -8.341 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.761 4.061 -8.686 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -2.977 8.154 -9.287 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -1.694 7.442 -8.302 1.00 0.00 H new ATOM 157 N ILE A 12 -3.693 2.712 -6.688 1.00 0.00 N ATOM 158 CA ILE A 12 -4.701 1.690 -6.462 1.00 0.00 C ATOM 159 C ILE A 12 -5.096 1.680 -4.997 1.00 0.00 C ATOM 160 O ILE A 12 -6.280 1.619 -4.660 1.00 0.00 O ATOM 161 CB ILE A 12 -4.177 0.333 -6.844 1.00 0.00 C ATOM 162 CG1 ILE A 12 -3.599 0.344 -8.263 1.00 0.00 C ATOM 163 CG2 ILE A 12 -5.282 -0.651 -6.723 1.00 0.00 C ATOM 164 CD1 ILE A 12 -2.334 -0.421 -8.408 1.00 0.00 C ATOM 0 H ILE A 12 -2.796 2.357 -7.019 1.00 0.00 H new ATOM 0 HA ILE A 12 -5.570 1.918 -7.080 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.365 0.053 -6.173 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -4.340 -0.066 -8.949 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -3.423 1.377 -8.564 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.919 -1.642 -6.997 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -5.643 -0.668 -5.695 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -6.097 -0.367 -7.389 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -1.991 -0.364 -9.441 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -1.575 0.002 -7.749 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -2.506 -1.463 -8.140 1.00 0.00 H new ATOM 176 N TYR A 13 -4.089 1.765 -4.129 1.00 0.00 N ATOM 177 CA TYR A 13 -4.315 1.794 -2.690 1.00 0.00 C ATOM 178 C TYR A 13 -5.287 2.917 -2.347 1.00 0.00 C ATOM 179 O TYR A 13 -6.157 2.761 -1.493 1.00 0.00 O ATOM 180 CB TYR A 13 -2.991 2.011 -1.959 1.00 0.00 C ATOM 181 CG TYR A 13 -2.801 1.108 -0.755 1.00 0.00 C ATOM 182 CD1 TYR A 13 -3.538 1.296 0.331 1.00 0.00 C ATOM 183 CD2 TYR A 13 -1.883 0.100 -0.789 1.00 0.00 C ATOM 184 CE1 TYR A 13 -3.360 0.477 1.419 1.00 0.00 C ATOM 185 CE2 TYR A 13 -1.707 -0.682 0.222 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.451 -0.474 1.363 1.00 0.00 C ATOM 187 OH TYR A 13 -2.273 -1.292 2.453 1.00 0.00 O ATOM 0 H TYR A 13 -3.107 1.815 -4.401 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.741 0.841 -2.375 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.170 1.847 -2.657 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.932 3.050 -1.635 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.273 2.087 0.360 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.291 -0.047 -1.680 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.958 0.611 2.309 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.988 -1.487 0.175 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.912 -2.034 2.413 1.00 0.00 H new ATOM 197 N ASN A 14 -5.118 4.039 -3.025 1.00 0.00 N ATOM 198 CA ASN A 14 -5.976 5.198 -2.812 1.00 0.00 C ATOM 199 C ASN A 14 -7.380 4.939 -3.347 1.00 0.00 C ATOM 200 O ASN A 14 -8.367 5.105 -2.631 1.00 0.00 O ATOM 201 CB ASN A 14 -5.374 6.442 -3.467 1.00 0.00 C ATOM 202 CG ASN A 14 -4.942 7.477 -2.459 1.00 0.00 C ATOM 203 OD1 ASN A 14 -5.772 8.135 -1.832 1.00 0.00 O ATOM 204 ND2 ASN A 14 -3.635 7.640 -2.294 1.00 0.00 N ATOM 0 H ASN A 14 -4.393 4.175 -3.730 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.047 5.374 -1.739 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.516 6.150 -4.073 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.107 6.883 -4.143 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.287 8.330 -1.628 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -2.979 7.075 -2.833 1.00 0.00 H new ATOM 211 N THR A 15 -7.463 4.514 -4.607 1.00 0.00 N ATOM 212 CA THR A 15 -8.757 4.220 -5.219 1.00 0.00 C ATOM 213 C THR A 15 -9.513 3.199 -4.386 1.00 0.00 C ATOM 214 O THR A 15 -10.739 3.232 -4.292 1.00 0.00 O ATOM 215 CB THR A 15 -8.565 3.703 -6.647 1.00 0.00 C ATOM 216 OG1 THR A 15 -7.264 4.001 -7.119 1.00 0.00 O ATOM 217 CG2 THR A 15 -9.554 4.281 -7.635 1.00 0.00 C ATOM 0 H THR A 15 -6.659 4.367 -5.218 1.00 0.00 H new ATOM 0 HA THR A 15 -9.341 5.140 -5.258 1.00 0.00 H new ATOM 0 HB THR A 15 -8.727 2.627 -6.585 1.00 0.00 H new ATOM 0 HG1 THR A 15 -6.600 3.553 -6.554 1.00 0.00 H new ATOM 0 HG21 THR A 15 -9.360 3.871 -8.626 1.00 0.00 H new ATOM 0 HG22 THR A 15 -10.568 4.023 -7.328 1.00 0.00 H new ATOM 0 HG23 THR A 15 -9.448 5.365 -7.664 1.00 0.00 H new ATOM 225 N CYS A 16 -8.759 2.291 -3.776 1.00 0.00 N ATOM 226 CA CYS A 16 -9.323 1.246 -2.937 1.00 0.00 C ATOM 227 C CYS A 16 -9.767 1.824 -1.601 1.00 0.00 C ATOM 228 O CYS A 16 -10.926 1.709 -1.214 1.00 0.00 O ATOM 229 CB CYS A 16 -8.284 0.176 -2.744 1.00 0.00 C ATOM 230 SG CYS A 16 -8.178 -0.478 -1.060 1.00 0.00 S ATOM 0 H CYS A 16 -7.742 2.261 -3.850 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.202 0.814 -3.416 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.498 -0.647 -3.426 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.311 0.578 -3.025 1.00 0.00 H new ATOM 235 N ARG A 17 -8.829 2.443 -0.903 1.00 0.00 N ATOM 236 CA ARG A 17 -9.114 3.044 0.350 1.00 0.00 C ATOM 237 C ARG A 17 -10.332 3.960 0.295 1.00 0.00 C ATOM 238 O ARG A 17 -11.269 3.841 1.033 1.00 0.00 O ATOM 239 CB ARG A 17 -7.901 3.831 0.807 1.00 0.00 C ATOM 240 CG ARG A 17 -7.155 3.144 1.938 1.00 0.00 C ATOM 241 CD ARG A 17 -7.340 3.877 3.260 1.00 0.00 C ATOM 242 NE ARG A 17 -6.943 5.280 3.166 1.00 0.00 N ATOM 243 CZ ARG A 17 -7.040 6.151 4.167 1.00 0.00 C ATOM 244 NH1 ARG A 17 -7.528 5.758 5.345 1.00 0.00 N ATOM 245 NH2 ARG A 17 -6.655 7.407 4.004 1.00 0.00 N ATOM 0 H ARG A 17 -7.859 2.532 -1.204 1.00 0.00 H new ATOM 0 HA ARG A 17 -9.345 2.247 1.057 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -7.225 3.973 -0.036 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -8.217 4.822 1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.509 2.118 2.038 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.094 3.092 1.696 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -8.384 3.815 3.566 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.751 3.384 4.034 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.568 5.612 2.278 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.826 4.791 5.477 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -7.603 6.424 6.114 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.281 7.713 3.106 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -6.733 8.069 4.776 1.00 0.00 H new ATOM 259 N PHE A 18 -10.316 4.880 -0.634 1.00 0.00 N ATOM 260 CA PHE A 18 -11.414 5.811 -0.816 1.00 0.00 C ATOM 261 C PHE A 18 -12.560 5.140 -1.562 1.00 0.00 C ATOM 262 O PHE A 18 -13.649 5.707 -1.679 1.00 0.00 O ATOM 263 CB PHE A 18 -10.940 7.050 -1.584 1.00 0.00 C ATOM 264 CG PHE A 18 -9.984 7.906 -0.805 1.00 0.00 C ATOM 265 CD1 PHE A 18 -8.703 7.461 -0.525 1.00 0.00 C ATOM 266 CD2 PHE A 18 -10.370 9.157 -0.360 1.00 0.00 C ATOM 267 CE1 PHE A 18 -7.824 8.252 0.161 1.00 0.00 C ATOM 268 CE2 PHE A 18 -9.490 9.954 0.323 1.00 0.00 C ATOM 269 CZ PHE A 18 -8.218 9.498 0.576 1.00 0.00 C ATOM 0 H PHE A 18 -9.545 5.010 -1.289 1.00 0.00 H new ATOM 0 HA PHE A 18 -11.770 6.122 0.166 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -10.460 6.733 -2.510 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -11.807 7.649 -1.863 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.395 6.479 -0.852 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -11.373 9.508 -0.552 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.826 7.898 0.375 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -9.793 10.934 0.661 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.521 10.129 1.108 1.00 0.00 H new ATOM 279 N GLY A 19 -12.309 3.932 -2.061 1.00 0.00 N ATOM 280 CA GLY A 19 -13.325 3.213 -2.783 1.00 0.00 C ATOM 281 C GLY A 19 -14.065 2.214 -1.912 1.00 0.00 C ATOM 282 O GLY A 19 -15.189 1.814 -2.230 1.00 0.00 O ATOM 0 H GLY A 19 -11.417 3.445 -1.974 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -14.039 3.923 -3.202 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -12.867 2.689 -3.622 1.00 0.00 H new ATOM 286 N GLY A 20 -13.442 1.806 -0.807 1.00 0.00 N ATOM 287 CA GLY A 20 -14.066 0.854 0.061 1.00 0.00 C ATOM 288 C GLY A 20 -13.231 -0.316 0.242 1.00 0.00 C ATOM 289 O GLY A 20 -13.740 -1.428 0.135 1.00 0.00 O ATOM 0 H GLY A 20 -12.520 2.124 -0.509 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -14.265 1.315 1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -15.029 0.556 -0.354 1.00 0.00 H new ATOM 293 N GLY A 21 -11.947 -0.132 0.501 1.00 0.00 N ATOM 294 CA GLY A 21 -11.067 -1.252 0.682 1.00 0.00 C ATOM 295 C GLY A 21 -10.125 -1.033 1.848 1.00 0.00 C ATOM 296 O GLY A 21 -9.401 -0.041 1.900 1.00 0.00 O ATOM 0 H GLY A 21 -11.502 0.781 0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -11.654 -2.154 0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.490 -1.414 -0.228 1.00 0.00 H new ATOM 300 N SER A 22 -10.139 -1.972 2.782 1.00 0.00 N ATOM 301 CA SER A 22 -9.291 -1.906 3.957 1.00 0.00 C ATOM 302 C SER A 22 -7.827 -1.945 3.544 1.00 0.00 C ATOM 303 O SER A 22 -7.463 -1.452 2.479 1.00 0.00 O ATOM 304 CB SER A 22 -9.621 -3.055 4.912 1.00 0.00 C ATOM 305 OG SER A 22 -9.193 -2.769 6.229 1.00 0.00 O ATOM 0 H SER A 22 -10.737 -2.797 2.745 1.00 0.00 H new ATOM 0 HA SER A 22 -9.476 -0.967 4.479 1.00 0.00 H new ATOM 0 HB2 SER A 22 -10.696 -3.236 4.908 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.142 -3.970 4.563 1.00 0.00 H new ATOM 0 HG SER A 22 -9.419 -3.520 6.817 1.00 0.00 H new ATOM 311 N ARG A 23 -6.982 -2.520 4.396 1.00 0.00 N ATOM 312 CA ARG A 23 -5.561 -2.602 4.099 1.00 0.00 C ATOM 313 C ARG A 23 -5.224 -3.892 3.364 1.00 0.00 C ATOM 314 O ARG A 23 -4.394 -3.896 2.457 1.00 0.00 O ATOM 315 CB ARG A 23 -4.747 -2.487 5.391 1.00 0.00 C ATOM 316 CG ARG A 23 -4.917 -1.156 6.095 1.00 0.00 C ATOM 317 CD ARG A 23 -4.915 -0.007 5.109 1.00 0.00 C ATOM 318 NE ARG A 23 -6.233 0.160 4.507 1.00 0.00 N ATOM 319 CZ ARG A 23 -7.207 0.845 5.070 1.00 0.00 C ATOM 320 NH1 ARG A 23 -7.018 1.404 6.263 1.00 0.00 N ATOM 321 NH2 ARG A 23 -8.368 0.995 4.451 1.00 0.00 N ATOM 0 H ARG A 23 -7.256 -2.931 5.288 1.00 0.00 H new ATOM 0 HA ARG A 23 -5.301 -1.771 3.443 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.041 -3.288 6.069 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.692 -2.635 5.161 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.852 -1.155 6.655 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.112 -1.019 6.818 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -4.622 0.913 5.616 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.175 -0.191 4.330 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.410 -0.277 3.602 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -6.121 1.301 6.738 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.770 1.935 6.702 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.513 0.579 3.531 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.117 1.527 4.894 1.00 0.00 H new ATOM 335 N GLN A 24 -5.885 -4.978 3.743 1.00 0.00 N ATOM 336 CA GLN A 24 -5.654 -6.263 3.097 1.00 0.00 C ATOM 337 C GLN A 24 -6.146 -6.202 1.664 1.00 0.00 C ATOM 338 O GLN A 24 -5.435 -6.581 0.731 1.00 0.00 O ATOM 339 CB GLN A 24 -6.353 -7.386 3.862 1.00 0.00 C ATOM 340 CG GLN A 24 -5.400 -8.299 4.615 1.00 0.00 C ATOM 341 CD GLN A 24 -5.908 -9.722 4.702 1.00 0.00 C ATOM 342 OE1 GLN A 24 -6.488 -10.248 3.754 1.00 0.00 O ATOM 343 NE2 GLN A 24 -5.690 -10.357 5.848 1.00 0.00 N ATOM 0 H GLN A 24 -6.580 -4.995 4.489 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.585 -6.476 3.098 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.057 -6.948 4.569 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.936 -7.983 3.161 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.429 -8.293 4.120 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.247 -7.909 5.621 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.204 -9.883 6.609 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.008 -11.319 5.967 1.00 0.00 H new ATOM 352 N VAL A 25 -7.366 -5.711 1.485 1.00 0.00 N ATOM 353 CA VAL A 25 -7.951 -5.588 0.200 1.00 0.00 C ATOM 354 C VAL A 25 -7.105 -4.667 -0.611 1.00 0.00 C ATOM 355 O VAL A 25 -6.843 -4.951 -1.779 1.00 0.00 O ATOM 356 CB VAL A 25 -9.391 -5.041 0.258 1.00 0.00 C ATOM 357 CG1 VAL A 25 -10.029 -5.038 -1.058 1.00 0.00 C ATOM 358 CG2 VAL A 25 -10.224 -5.862 1.215 1.00 0.00 C ATOM 0 H VAL A 25 -7.963 -5.391 2.247 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.003 -6.580 -0.248 1.00 0.00 H new ATOM 0 HB VAL A 25 -9.330 -4.010 0.608 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.042 -4.645 -0.970 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.454 -4.411 -1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.067 -6.056 -1.446 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -11.239 -5.465 1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -10.250 -6.898 0.878 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.785 -5.816 2.212 1.00 0.00 H new ATOM 368 N CYS A 26 -6.658 -3.571 -0.022 1.00 0.00 N ATOM 369 CA CYS A 26 -5.812 -2.619 -0.718 1.00 0.00 C ATOM 370 C CYS A 26 -4.490 -3.280 -1.073 1.00 0.00 C ATOM 371 O CYS A 26 -3.963 -3.100 -2.172 1.00 0.00 O ATOM 372 CB CYS A 26 -5.554 -1.397 0.132 1.00 0.00 C ATOM 373 SG CYS A 26 -6.358 0.103 -0.409 1.00 0.00 S ATOM 0 H CYS A 26 -6.869 -3.318 0.943 1.00 0.00 H new ATOM 0 HA CYS A 26 -6.326 -2.303 -1.626 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.874 -1.612 1.152 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -4.479 -1.220 0.165 1.00 0.00 H new ATOM 378 N ALA A 27 -3.966 -4.063 -0.128 1.00 0.00 N ATOM 379 CA ALA A 27 -2.704 -4.761 -0.337 1.00 0.00 C ATOM 380 C ALA A 27 -2.804 -5.719 -1.507 1.00 0.00 C ATOM 381 O ALA A 27 -1.858 -5.875 -2.279 1.00 0.00 O ATOM 382 CB ALA A 27 -2.293 -5.496 0.844 1.00 0.00 C ATOM 0 H ALA A 27 -4.396 -4.227 0.783 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.955 -3.999 -0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.348 -6.002 0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.167 -4.805 1.677 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.054 -6.234 1.096 1.00 0.00 H new ATOM 388 N SER A 28 -3.957 -6.355 -1.647 1.00 0.00 N ATOM 389 CA SER A 28 -4.179 -7.288 -2.735 1.00 0.00 C ATOM 390 C SER A 28 -4.540 -6.542 -4.017 1.00 0.00 C ATOM 391 O SER A 28 -4.631 -7.147 -5.091 1.00 0.00 O ATOM 392 CB SER A 28 -5.281 -8.288 -2.375 1.00 0.00 C ATOM 393 OG SER A 28 -5.443 -9.252 -3.395 1.00 0.00 O ATOM 0 H SER A 28 -4.753 -6.240 -1.019 1.00 0.00 H new ATOM 0 HA SER A 28 -3.254 -7.840 -2.903 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.034 -8.784 -1.437 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.221 -7.758 -2.218 1.00 0.00 H new ATOM 0 HG SER A 28 -5.091 -8.898 -4.238 1.00 0.00 H new ATOM 399 N LEU A 29 -4.748 -5.232 -3.903 1.00 0.00 N ATOM 400 CA LEU A 29 -5.093 -4.415 -5.047 1.00 0.00 C ATOM 401 C LEU A 29 -3.845 -3.774 -5.644 1.00 0.00 C ATOM 402 O LEU A 29 -3.759 -3.565 -6.853 1.00 0.00 O ATOM 403 CB LEU A 29 -6.100 -3.334 -4.647 1.00 0.00 C ATOM 404 CG LEU A 29 -7.505 -3.507 -5.238 1.00 0.00 C ATOM 405 CD1 LEU A 29 -7.468 -3.343 -6.746 1.00 0.00 C ATOM 406 CD2 LEU A 29 -8.080 -4.861 -4.851 1.00 0.00 C ATOM 0 H LEU A 29 -4.682 -4.719 -3.024 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.549 -5.057 -5.801 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -6.179 -3.316 -3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.710 -2.364 -4.954 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.155 -2.733 -4.829 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -8.472 -3.469 -7.150 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.098 -2.348 -6.995 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.807 -4.094 -7.178 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.077 -4.968 -5.278 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.435 -5.653 -5.232 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.141 -4.934 -3.765 1.00 0.00 H new ATOM 418 N SER A 30 -2.880 -3.460 -4.782 1.00 0.00 N ATOM 419 CA SER A 30 -1.636 -2.843 -5.226 1.00 0.00 C ATOM 420 C SER A 30 -0.447 -3.774 -5.015 1.00 0.00 C ATOM 421 O SER A 30 0.552 -3.541 -5.550 1.00 0.00 O ATOM 422 CB SER A 30 -1.414 -1.525 -4.488 1.00 0.00 C ATOM 423 OG SER A 30 -1.743 -1.651 -3.114 1.00 0.00 O ATOM 0 H SER A 30 -2.937 -3.623 -3.777 1.00 0.00 H new ATOM 0 HA SER A 30 -1.719 -2.646 -6.295 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.373 -1.218 -4.590 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.023 -0.743 -4.941 1.00 0.00 H new ATOM 0 HG SER A 30 -0.964 -1.981 -2.620 1.00 0.00 H new ATOM 429 N GLY A 31 -0.648 -4.836 -4.238 1.00 0.00 N ATOM 430 CA GLY A 31 0.338 -5.784 -3.983 1.00 0.00 C ATOM 431 C GLY A 31 1.425 -5.229 -3.073 1.00 0.00 C ATOM 432 O GLY A 31 2.541 -5.749 -3.050 1.00 0.00 O ATOM 0 H GLY A 31 -1.536 -5.031 -3.775 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.112 -6.662 -3.520 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.781 -6.111 -4.923 1.00 0.00 H new ATOM 436 N CYS A 32 1.105 -4.181 -2.323 1.00 0.00 N ATOM 437 CA CYS A 32 2.071 -3.578 -1.416 1.00 0.00 C ATOM 438 C CYS A 32 2.253 -4.433 -0.168 1.00 0.00 C ATOM 439 O CYS A 32 1.477 -5.356 0.028 1.00 0.00 O ATOM 440 CB CYS A 32 1.637 -2.169 -1.001 1.00 0.00 C ATOM 441 SG CYS A 32 0.929 -1.170 -2.347 1.00 0.00 S ATOM 0 H CYS A 32 0.188 -3.734 -2.325 1.00 0.00 H new ATOM 0 HA CYS A 32 3.019 -3.515 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.902 -2.250 -0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.499 -1.643 -0.590 1.00 0.00 H new ATOM 446 N LYS A 33 3.278 -4.119 0.529 1.00 0.00 N ATOM 447 CA LYS A 33 3.560 -4.846 1.755 1.00 0.00 C ATOM 448 C LYS A 33 3.076 -4.067 2.970 1.00 0.00 C ATOM 449 O LYS A 33 3.519 -2.949 3.221 1.00 0.00 O ATOM 450 CB LYS A 33 5.055 -5.114 1.876 1.00 0.00 C ATOM 451 CG LYS A 33 5.420 -6.038 3.025 1.00 0.00 C ATOM 452 CD LYS A 33 6.628 -5.526 3.793 1.00 0.00 C ATOM 453 CE LYS A 33 6.369 -4.154 4.393 1.00 0.00 C ATOM 454 NZ LYS A 33 6.247 -4.205 5.873 1.00 0.00 N ATOM 0 H LYS A 33 3.940 -3.379 0.296 1.00 0.00 H new ATOM 0 HA LYS A 33 3.027 -5.796 1.717 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.413 -5.550 0.943 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.576 -4.165 2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.571 -6.131 3.702 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.630 -7.035 2.638 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.880 -6.229 4.587 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.489 -5.476 3.127 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.181 -3.480 4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.455 -3.740 3.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.605 -3.318 6.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.248 -4.328 6.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.802 -5.004 6.240 1.00 0.00 H new ATOM 468 N ILE A 34 2.147 -4.665 3.717 1.00 0.00 N ATOM 469 CA ILE A 34 1.594 -4.020 4.899 1.00 0.00 C ATOM 470 C ILE A 34 2.687 -3.716 5.926 1.00 0.00 C ATOM 471 O ILE A 34 3.386 -4.610 6.385 1.00 0.00 O ATOM 472 CB ILE A 34 0.510 -4.891 5.567 1.00 0.00 C ATOM 473 CG1 ILE A 34 -0.450 -5.333 4.533 1.00 0.00 C ATOM 474 CG2 ILE A 34 -0.067 -4.143 6.710 1.00 0.00 C ATOM 475 CD1 ILE A 34 -1.068 -4.177 3.771 1.00 0.00 C ATOM 0 H ILE A 34 1.766 -5.591 3.522 1.00 0.00 H new ATOM 0 HA ILE A 34 1.142 -3.087 4.562 1.00 0.00 H new ATOM 0 HB ILE A 34 0.910 -5.809 5.998 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.058 -5.994 3.831 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.241 -5.916 5.004 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.835 -4.749 7.191 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.719 -3.916 7.430 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.510 -3.214 6.351 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.764 -4.563 3.026 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.602 -3.528 4.465 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.283 -3.608 3.274 1.00 0.00 H new ATOM 487 N ILE A 35 2.818 -2.437 6.272 1.00 0.00 N ATOM 488 CA ILE A 35 3.823 -2.008 7.239 1.00 0.00 C ATOM 489 C ILE A 35 3.621 -2.705 8.582 1.00 0.00 C ATOM 490 O ILE A 35 2.486 -2.968 8.993 1.00 0.00 O ATOM 491 CB ILE A 35 3.775 -0.494 7.444 1.00 0.00 C ATOM 492 CG1 ILE A 35 4.893 -0.083 8.384 1.00 0.00 C ATOM 493 CG2 ILE A 35 2.416 -0.095 7.993 1.00 0.00 C ATOM 494 CD1 ILE A 35 5.602 1.138 7.917 1.00 0.00 C ATOM 0 H ILE A 35 2.242 -1.683 5.898 1.00 0.00 H new ATOM 0 HA ILE A 35 4.798 -2.282 6.837 1.00 0.00 H new ATOM 0 HB ILE A 35 3.917 0.019 6.493 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.482 0.096 9.378 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.606 -0.902 8.477 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.385 0.985 8.138 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.638 -0.389 7.288 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.248 -0.594 8.947 1.00 0.00 H new ATOM 0 HD11 ILE A 35 6.393 1.392 8.623 1.00 0.00 H new ATOM 0 HD12 ILE A 35 6.038 0.953 6.935 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.896 1.966 7.850 1.00 0.00 H new ATOM 506 N SER A 36 4.721 -2.998 9.269 1.00 0.00 N ATOM 507 CA SER A 36 4.667 -3.663 10.562 1.00 0.00 C ATOM 508 C SER A 36 5.488 -2.899 11.605 1.00 0.00 C ATOM 509 O SER A 36 6.028 -3.489 12.532 1.00 0.00 O ATOM 510 CB SER A 36 5.180 -5.099 10.446 1.00 0.00 C ATOM 511 OG SER A 36 4.465 -5.970 11.304 1.00 0.00 O ATOM 0 H SER A 36 5.665 -2.783 8.947 1.00 0.00 H new ATOM 0 HA SER A 36 3.627 -3.682 10.887 1.00 0.00 H new ATOM 0 HB2 SER A 36 5.084 -5.440 9.415 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.241 -5.130 10.694 1.00 0.00 H new ATOM 0 HG SER A 36 4.812 -6.881 11.208 1.00 0.00 H new ATOM 517 N ALA A 37 5.563 -1.587 11.433 1.00 0.00 N ATOM 518 CA ALA A 37 6.317 -0.755 12.356 1.00 0.00 C ATOM 519 C ALA A 37 6.199 0.652 11.963 1.00 0.00 C ATOM 520 O ALA A 37 5.327 1.019 11.181 1.00 0.00 O ATOM 521 CB ALA A 37 7.777 -1.163 12.397 1.00 0.00 C ATOM 0 H ALA A 37 5.115 -1.080 10.670 1.00 0.00 H new ATOM 0 HA ALA A 37 5.903 -0.890 13.355 1.00 0.00 H new ATOM 0 HB1 ALA A 37 8.314 -0.522 13.096 1.00 0.00 H new ATOM 0 HB2 ALA A 37 7.856 -2.201 12.722 1.00 0.00 H new ATOM 0 HB3 ALA A 37 8.212 -1.060 11.403 1.00 0.00 H new ATOM 527 N SER A 38 7.085 1.481 12.501 1.00 0.00 N ATOM 528 CA SER A 38 7.072 2.908 12.201 1.00 0.00 C ATOM 529 C SER A 38 7.880 3.217 10.946 1.00 0.00 C ATOM 530 O SER A 38 8.110 4.381 10.620 1.00 0.00 O ATOM 531 CB SER A 38 7.609 3.705 13.386 1.00 0.00 C ATOM 532 OG SER A 38 6.569 4.054 14.284 1.00 0.00 O ATOM 0 H SER A 38 7.820 1.191 13.146 1.00 0.00 H new ATOM 0 HA SER A 38 6.039 3.202 12.017 1.00 0.00 H new ATOM 0 HB2 SER A 38 8.364 3.118 13.910 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.101 4.609 13.027 1.00 0.00 H new ATOM 0 HG SER A 38 6.942 4.562 15.034 1.00 0.00 H new ATOM 538 N THR A 39 8.307 2.172 10.247 1.00 0.00 N ATOM 539 CA THR A 39 9.097 2.332 9.037 1.00 0.00 C ATOM 540 C THR A 39 8.811 1.190 8.060 1.00 0.00 C ATOM 541 O THR A 39 8.138 0.223 8.412 1.00 0.00 O ATOM 542 CB THR A 39 10.580 2.359 9.380 1.00 0.00 C ATOM 543 OG1 THR A 39 10.811 3.147 10.535 1.00 0.00 O ATOM 544 CG2 THR A 39 11.456 2.911 8.270 1.00 0.00 C ATOM 0 H THR A 39 8.117 1.202 10.500 1.00 0.00 H new ATOM 0 HA THR A 39 8.823 3.276 8.566 1.00 0.00 H new ATOM 0 HB THR A 39 10.851 1.316 9.544 1.00 0.00 H new ATOM 0 HG1 THR A 39 11.769 3.152 10.742 1.00 0.00 H new ATOM 0 HG21 THR A 39 12.498 2.898 8.589 1.00 0.00 H new ATOM 0 HG22 THR A 39 11.342 2.297 7.377 1.00 0.00 H new ATOM 0 HG23 THR A 39 11.158 3.935 8.046 1.00 0.00 H new ATOM 552 N CYS A 40 9.331 1.308 6.845 1.00 0.00 N ATOM 553 CA CYS A 40 9.138 0.292 5.833 1.00 0.00 C ATOM 554 C CYS A 40 10.389 -0.510 5.668 1.00 0.00 C ATOM 555 O CYS A 40 11.499 -0.013 5.550 1.00 0.00 O ATOM 556 CB CYS A 40 8.761 0.933 4.495 1.00 0.00 C ATOM 557 SG CYS A 40 7.295 0.196 3.699 1.00 0.00 S ATOM 0 H CYS A 40 9.892 2.104 6.541 1.00 0.00 H new ATOM 0 HA CYS A 40 8.327 -0.363 6.152 1.00 0.00 H new ATOM 0 HB2 CYS A 40 8.579 1.996 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.609 0.852 3.815 1.00 0.00 H new ATOM 562 N PRO A 41 10.239 -1.820 5.667 1.00 0.00 N ATOM 563 CA PRO A 41 11.366 -2.741 5.518 1.00 0.00 C ATOM 564 C PRO A 41 12.004 -2.660 4.134 1.00 0.00 C ATOM 565 O PRO A 41 11.757 -1.713 3.386 1.00 0.00 O ATOM 566 CB PRO A 41 10.738 -4.125 5.734 1.00 0.00 C ATOM 567 CG PRO A 41 9.297 -3.946 5.400 1.00 0.00 C ATOM 568 CD PRO A 41 8.955 -2.541 5.803 1.00 0.00 C ATOM 0 HA PRO A 41 12.169 -2.510 6.218 1.00 0.00 H new ATOM 0 HB2 PRO A 41 11.202 -4.874 5.093 1.00 0.00 H new ATOM 0 HB3 PRO A 41 10.867 -4.462 6.763 1.00 0.00 H new ATOM 0 HG2 PRO A 41 9.120 -4.102 4.336 1.00 0.00 H new ATOM 0 HG3 PRO A 41 8.679 -4.667 5.935 1.00 0.00 H new ATOM 0 HD2 PRO A 41 8.185 -2.115 5.159 1.00 0.00 H new ATOM 0 HD3 PRO A 41 8.576 -2.497 6.824 1.00 0.00 H new ATOM 576 N SER A 42 12.817 -3.653 3.800 1.00 0.00 N ATOM 577 CA SER A 42 13.486 -3.689 2.498 1.00 0.00 C ATOM 578 C SER A 42 12.555 -4.252 1.433 1.00 0.00 C ATOM 579 O SER A 42 12.949 -5.083 0.615 1.00 0.00 O ATOM 580 CB SER A 42 14.758 -4.536 2.584 1.00 0.00 C ATOM 581 OG SER A 42 15.759 -4.040 1.710 1.00 0.00 O ATOM 0 H SER A 42 13.031 -4.444 4.407 1.00 0.00 H new ATOM 0 HA SER A 42 13.755 -2.670 2.219 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.131 -4.535 3.608 1.00 0.00 H new ATOM 0 HB3 SER A 42 14.528 -5.571 2.330 1.00 0.00 H new ATOM 0 HG SER A 42 16.562 -4.596 1.784 1.00 0.00 H new ATOM 587 N ASP A 43 11.311 -3.793 1.446 1.00 0.00 N ATOM 588 CA ASP A 43 10.314 -4.235 0.485 1.00 0.00 C ATOM 589 C ASP A 43 9.916 -3.096 -0.368 1.00 0.00 C ATOM 590 O ASP A 43 8.735 -2.847 -0.587 1.00 0.00 O ATOM 591 CB ASP A 43 9.079 -4.779 1.213 1.00 0.00 C ATOM 592 CG ASP A 43 9.183 -6.261 1.499 1.00 0.00 C ATOM 593 OD1 ASP A 43 9.016 -7.062 0.558 1.00 0.00 O ATOM 594 OD2 ASP A 43 9.445 -6.627 2.669 1.00 0.00 O ATOM 0 H ASP A 43 10.968 -3.108 2.119 1.00 0.00 H new ATOM 0 HA ASP A 43 10.742 -5.027 -0.129 1.00 0.00 H new ATOM 0 HB2 ASP A 43 8.947 -4.239 2.151 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.192 -4.590 0.609 1.00 0.00 H new ATOM 599 N TYR A 44 10.919 -2.414 -0.911 1.00 0.00 N ATOM 600 CA TYR A 44 10.697 -1.295 -1.829 1.00 0.00 C ATOM 601 C TYR A 44 9.609 -0.376 -1.307 1.00 0.00 C ATOM 602 O TYR A 44 8.435 -0.503 -1.650 1.00 0.00 O ATOM 603 CB TYR A 44 10.326 -1.797 -3.230 1.00 0.00 C ATOM 604 CG TYR A 44 9.700 -3.174 -3.259 1.00 0.00 C ATOM 605 CD1 TYR A 44 10.494 -4.318 -3.315 1.00 0.00 C ATOM 606 CD2 TYR A 44 8.321 -3.337 -3.227 1.00 0.00 C ATOM 607 CE1 TYR A 44 9.927 -5.578 -3.344 1.00 0.00 C ATOM 608 CE2 TYR A 44 7.748 -4.592 -3.254 1.00 0.00 C ATOM 609 CZ TYR A 44 8.553 -5.706 -3.309 1.00 0.00 C ATOM 610 OH TYR A 44 7.987 -6.967 -3.336 1.00 0.00 O ATOM 0 H TYR A 44 11.902 -2.617 -0.731 1.00 0.00 H new ATOM 0 HA TYR A 44 11.629 -0.734 -1.896 1.00 0.00 H new ATOM 0 HB2 TYR A 44 9.634 -1.088 -3.685 1.00 0.00 H new ATOM 0 HB3 TYR A 44 11.224 -1.807 -3.848 1.00 0.00 H new ATOM 0 HD1 TYR A 44 11.569 -4.218 -3.336 1.00 0.00 H new ATOM 0 HD2 TYR A 44 7.685 -2.465 -3.180 1.00 0.00 H new ATOM 0 HE1 TYR A 44 10.554 -6.456 -3.394 1.00 0.00 H new ATOM 0 HE2 TYR A 44 6.674 -4.699 -3.232 1.00 0.00 H new ATOM 0 HH TYR A 44 7.011 -6.888 -3.304 1.00 0.00 H new ATOM 620 N PRO A 45 9.983 0.539 -0.466 1.00 0.00 N ATOM 621 CA PRO A 45 9.035 1.499 0.029 1.00 0.00 C ATOM 622 C PRO A 45 8.535 2.499 -0.934 1.00 0.00 C ATOM 623 O PRO A 45 8.940 3.662 -0.940 1.00 0.00 O ATOM 624 CB PRO A 45 9.856 2.212 1.095 1.00 0.00 C ATOM 625 CG PRO A 45 11.266 2.102 0.626 1.00 0.00 C ATOM 626 CD PRO A 45 11.361 0.779 -0.040 1.00 0.00 C ATOM 0 HA PRO A 45 8.123 0.992 0.344 1.00 0.00 H new ATOM 0 HB2 PRO A 45 9.553 3.254 1.196 1.00 0.00 H new ATOM 0 HB3 PRO A 45 9.726 1.746 2.072 1.00 0.00 H new ATOM 0 HG2 PRO A 45 11.514 2.908 -0.065 1.00 0.00 H new ATOM 0 HG3 PRO A 45 11.964 2.172 1.461 1.00 0.00 H new ATOM 0 HD2 PRO A 45 12.049 0.799 -0.885 1.00 0.00 H new ATOM 0 HD3 PRO A 45 11.715 0.006 0.642 1.00 0.00 H new ATOM 634 N LYS A 46 7.643 2.040 -1.808 1.00 0.00 N ATOM 635 CA LYS A 46 7.085 2.892 -2.848 1.00 0.00 C ATOM 636 C LYS A 46 5.592 2.622 -3.031 1.00 0.00 C ATOM 637 O LYS A 46 5.036 1.833 -2.238 1.00 0.00 O ATOM 638 CB LYS A 46 7.824 2.669 -4.171 1.00 0.00 C ATOM 639 CG LYS A 46 8.291 3.964 -4.821 1.00 0.00 C ATOM 640 CD LYS A 46 9.506 3.729 -5.709 1.00 0.00 C ATOM 641 CE LYS A 46 10.775 3.573 -4.890 1.00 0.00 C ATOM 642 NZ LYS A 46 11.999 3.760 -5.723 1.00 0.00 N ATOM 643 OXT LYS A 46 5.002 3.198 -3.964 1.00 0.00 O ATOM 0 H LYS A 46 7.293 1.082 -1.815 1.00 0.00 H new ATOM 0 HA LYS A 46 7.212 3.930 -2.540 1.00 0.00 H new ATOM 0 HB2 LYS A 46 8.687 2.027 -3.994 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.168 2.139 -4.862 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.481 4.389 -5.414 1.00 0.00 H new ATOM 0 HG3 LYS A 46 8.537 4.693 -4.049 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.349 2.835 -6.312 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.619 4.564 -6.401 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.774 4.299 -4.077 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.794 2.583 -4.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 12.844 3.646 -5.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 12.013 3.051 -6.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 11.994 4.714 -6.138 1.00 0.00 H new