USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 277 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 THR OG1 : rot -23:sc= 0.387 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 176:sc= -1.57 (180deg=-1.62) USER MOD Single : A 13 TYR OH : rot 126:sc= 0.74 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00248 USER MOD Single : A 26 TYR OH : rot 130:sc= 0.148 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0301 USER MOD Single : A 29 SER OG : rot 54:sc= 0.0237 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -160:sc= 0.424 USER MOD Single : A 39 THR OG1 : rot 50:sc= 0.0293 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.236 -7.096 8.396 1.00 0.00 N ATOM 11 CA THR A 2 -0.735 -6.952 7.324 1.00 0.00 C ATOM 12 C THR A 2 -0.042 -6.608 6.006 1.00 0.00 C ATOM 13 O THR A 2 -0.272 -5.549 5.417 1.00 0.00 O ATOM 14 CB THR A 2 -1.777 -5.874 7.672 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.142 -4.769 8.331 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.865 -6.444 8.566 1.00 0.00 C ATOM 0 HA THR A 2 -1.248 -7.906 7.207 1.00 0.00 H new ATOM 0 HB THR A 2 -2.233 -5.529 6.744 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.300 -5.068 8.734 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.590 -5.664 8.799 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.366 -7.264 8.051 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.420 -6.814 9.490 1.00 0.00 H new ATOM 24 N ALA A 3 0.805 -7.521 5.552 1.00 0.00 N ATOM 25 CA ALA A 3 1.597 -7.306 4.352 1.00 0.00 C ATOM 26 C ALA A 3 0.789 -7.581 3.089 1.00 0.00 C ATOM 27 O ALA A 3 -0.144 -8.390 3.089 1.00 0.00 O ATOM 28 CB ALA A 3 2.843 -8.179 4.385 1.00 0.00 C ATOM 0 H ALA A 3 0.961 -8.423 6.001 1.00 0.00 H new ATOM 0 HA ALA A 3 1.895 -6.258 4.330 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.429 -8.010 3.482 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.442 -7.925 5.259 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.551 -9.228 4.438 1.00 0.00 H new ATOM 34 N CYS A 4 1.149 -6.888 2.025 1.00 0.00 N ATOM 35 CA CYS A 4 0.537 -7.084 0.722 1.00 0.00 C ATOM 36 C CYS A 4 1.586 -6.886 -0.367 1.00 0.00 C ATOM 37 O CYS A 4 2.648 -6.306 -0.113 1.00 0.00 O ATOM 38 CB CYS A 4 -0.640 -6.121 0.536 1.00 0.00 C ATOM 39 SG CYS A 4 -0.235 -4.368 0.824 1.00 0.00 S ATOM 0 H CYS A 4 1.875 -6.172 2.039 1.00 0.00 H new ATOM 0 HA CYS A 4 0.149 -8.100 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.025 -6.230 -0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.442 -6.412 1.215 1.00 0.00 H new ATOM 44 N SER A 5 1.313 -7.379 -1.566 1.00 0.00 N ATOM 45 CA SER A 5 2.291 -7.316 -2.638 1.00 0.00 C ATOM 46 C SER A 5 1.670 -6.831 -3.943 1.00 0.00 C ATOM 47 O SER A 5 0.586 -7.266 -4.339 1.00 0.00 O ATOM 48 CB SER A 5 2.943 -8.688 -2.826 1.00 0.00 C ATOM 49 OG SER A 5 1.966 -9.715 -2.917 1.00 0.00 O ATOM 0 H SER A 5 0.430 -7.823 -1.818 1.00 0.00 H new ATOM 0 HA SER A 5 3.055 -6.591 -2.357 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.553 -8.682 -3.729 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.612 -8.893 -1.990 1.00 0.00 H new ATOM 0 HG SER A 5 2.411 -10.580 -3.038 1.00 0.00 H new ATOM 55 N CYS A 6 2.362 -5.913 -4.596 1.00 0.00 N ATOM 56 CA CYS A 6 1.944 -5.396 -5.887 1.00 0.00 C ATOM 57 C CYS A 6 3.091 -5.519 -6.885 1.00 0.00 C ATOM 58 O CYS A 6 3.931 -4.620 -7.004 1.00 0.00 O ATOM 59 CB CYS A 6 1.501 -3.934 -5.761 1.00 0.00 C ATOM 60 SG CYS A 6 0.055 -3.679 -4.676 1.00 0.00 S ATOM 0 H CYS A 6 3.229 -5.505 -4.246 1.00 0.00 H new ATOM 0 HA CYS A 6 1.096 -5.980 -6.245 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.335 -3.345 -5.380 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.268 -3.550 -6.754 1.00 0.00 H new ATOM 65 N GLY A 7 3.143 -6.654 -7.573 1.00 0.00 N ATOM 66 CA GLY A 7 4.185 -6.886 -8.552 1.00 0.00 C ATOM 67 C GLY A 7 5.540 -7.074 -7.903 1.00 0.00 C ATOM 68 O GLY A 7 5.796 -8.096 -7.267 1.00 0.00 O ATOM 0 H GLY A 7 2.478 -7.420 -7.468 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.939 -7.770 -9.141 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.227 -6.044 -9.243 1.00 0.00 H new ATOM 72 N ASN A 8 6.405 -6.083 -8.048 1.00 0.00 N ATOM 73 CA ASN A 8 7.737 -6.149 -7.467 1.00 0.00 C ATOM 74 C ASN A 8 7.813 -5.308 -6.201 1.00 0.00 C ATOM 75 O ASN A 8 8.824 -5.311 -5.498 1.00 0.00 O ATOM 76 CB ASN A 8 8.793 -5.681 -8.472 1.00 0.00 C ATOM 77 CG ASN A 8 8.950 -6.625 -9.649 1.00 0.00 C ATOM 78 OD1 ASN A 8 9.712 -7.590 -9.589 1.00 0.00 O ATOM 79 ND2 ASN A 8 8.245 -6.347 -10.736 1.00 0.00 N ATOM 0 H ASN A 8 6.209 -5.224 -8.562 1.00 0.00 H new ATOM 0 HA ASN A 8 7.939 -7.189 -7.209 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.523 -4.691 -8.840 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.752 -5.581 -7.963 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.324 -6.942 -11.561 1.00 0.00 H new ATOM 0 HD22 ASN A 8 7.624 -5.538 -10.748 1.00 0.00 H new ATOM 86 N SER A 9 6.742 -4.587 -5.911 1.00 0.00 N ATOM 87 CA SER A 9 6.694 -3.752 -4.725 1.00 0.00 C ATOM 88 C SER A 9 5.897 -4.447 -3.625 1.00 0.00 C ATOM 89 O SER A 9 4.763 -4.866 -3.840 1.00 0.00 O ATOM 90 CB SER A 9 6.085 -2.393 -5.071 1.00 0.00 C ATOM 91 OG SER A 9 6.861 -1.732 -6.060 1.00 0.00 O ATOM 0 H SER A 9 5.896 -4.564 -6.481 1.00 0.00 H new ATOM 0 HA SER A 9 7.707 -3.590 -4.357 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.065 -2.527 -5.432 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.027 -1.776 -4.174 1.00 0.00 H new ATOM 0 HG SER A 9 6.455 -0.865 -6.269 1.00 0.00 H new ATOM 97 N LYS A 10 6.499 -4.581 -2.454 1.00 0.00 N ATOM 98 CA LYS A 10 5.856 -5.263 -1.340 1.00 0.00 C ATOM 99 C LYS A 10 5.863 -4.368 -0.112 1.00 0.00 C ATOM 100 O LYS A 10 6.822 -3.629 0.114 1.00 0.00 O ATOM 101 CB LYS A 10 6.562 -6.600 -1.055 1.00 0.00 C ATOM 102 CG LYS A 10 7.151 -6.722 0.343 1.00 0.00 C ATOM 103 CD LYS A 10 7.753 -8.095 0.573 1.00 0.00 C ATOM 104 CE LYS A 10 8.456 -8.177 1.917 1.00 0.00 C ATOM 105 NZ LYS A 10 9.568 -7.194 2.028 1.00 0.00 N ATOM 0 H LYS A 10 7.433 -4.226 -2.249 1.00 0.00 H new ATOM 0 HA LYS A 10 4.820 -5.479 -1.601 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.850 -7.411 -1.207 1.00 0.00 H new ATOM 0 HB3 LYS A 10 7.361 -6.736 -1.784 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.917 -5.959 0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.374 -6.535 1.084 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.968 -8.850 0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.462 -8.321 -0.224 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.735 -7.999 2.714 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.847 -9.184 2.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.976 -7.238 2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.303 -7.420 1.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.204 -6.236 1.851 1.00 0.00 H new ATOM 119 N GLY A 11 4.792 -4.421 0.664 1.00 0.00 N ATOM 120 CA GLY A 11 4.699 -3.585 1.839 1.00 0.00 C ATOM 121 C GLY A 11 3.525 -3.944 2.720 1.00 0.00 C ATOM 122 O GLY A 11 3.157 -5.113 2.832 1.00 0.00 O ATOM 0 H GLY A 11 3.988 -5.027 0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.620 -3.672 2.415 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.612 -2.543 1.532 1.00 0.00 H new ATOM 126 N ILE A 12 2.913 -2.928 3.314 1.00 0.00 N ATOM 127 CA ILE A 12 1.863 -3.126 4.306 1.00 0.00 C ATOM 128 C ILE A 12 0.608 -2.373 3.884 1.00 0.00 C ATOM 129 O ILE A 12 0.695 -1.260 3.361 1.00 0.00 O ATOM 130 CB ILE A 12 2.308 -2.622 5.704 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.632 -3.272 6.128 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.230 -2.882 6.748 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.580 -4.780 6.232 1.00 0.00 C ATOM 0 H ILE A 12 3.128 -1.949 3.124 1.00 0.00 H new ATOM 0 HA ILE A 12 1.658 -4.195 4.369 1.00 0.00 H new ATOM 0 HB ILE A 12 2.463 -1.545 5.633 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.405 -2.995 5.411 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.931 -2.863 7.093 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.568 -2.519 7.718 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.316 -2.361 6.464 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.034 -3.952 6.809 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.556 -5.158 6.537 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.833 -5.068 6.971 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.314 -5.203 5.263 1.00 0.00 H new ATOM 145 N TYR A 13 -0.558 -2.971 4.095 1.00 0.00 N ATOM 146 CA TYR A 13 -1.798 -2.290 3.768 1.00 0.00 C ATOM 147 C TYR A 13 -2.377 -1.638 5.014 1.00 0.00 C ATOM 148 O TYR A 13 -2.458 -2.250 6.084 1.00 0.00 O ATOM 149 CB TYR A 13 -2.817 -3.228 3.086 1.00 0.00 C ATOM 150 CG TYR A 13 -3.787 -3.943 4.007 1.00 0.00 C ATOM 151 CD1 TYR A 13 -3.484 -5.187 4.543 1.00 0.00 C ATOM 152 CD2 TYR A 13 -5.026 -3.381 4.314 1.00 0.00 C ATOM 153 CE1 TYR A 13 -4.379 -5.852 5.360 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.922 -4.038 5.136 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.595 -5.273 5.655 1.00 0.00 C ATOM 156 OH TYR A 13 -6.492 -5.934 6.463 1.00 0.00 O ATOM 0 H TYR A 13 -0.668 -3.908 4.483 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.573 -1.509 3.042 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.393 -2.645 2.368 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.266 -3.978 2.519 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.532 -5.644 4.318 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.289 -2.418 3.903 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.127 -6.821 5.765 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.874 -3.586 5.371 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.753 -5.352 7.207 1.00 0.00 H new ATOM 166 N TRP A 14 -2.744 -0.383 4.861 1.00 0.00 N ATOM 167 CA TRP A 14 -3.302 0.412 5.936 1.00 0.00 C ATOM 168 C TRP A 14 -4.817 0.398 5.832 1.00 0.00 C ATOM 169 O TRP A 14 -5.365 0.209 4.746 1.00 0.00 O ATOM 170 CB TRP A 14 -2.799 1.857 5.836 1.00 0.00 C ATOM 171 CG TRP A 14 -1.312 2.016 5.990 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.332 1.440 5.228 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.637 2.836 6.953 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.908 1.835 5.671 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.746 2.696 6.726 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.067 3.671 7.989 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.696 3.361 7.494 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.121 4.332 8.750 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.247 4.173 8.499 1.00 0.00 C ATOM 0 H TRP A 14 -2.663 0.120 3.977 1.00 0.00 H new ATOM 0 HA TRP A 14 -2.991 -0.008 6.893 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.096 2.265 4.870 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.296 2.454 6.601 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.507 0.771 4.398 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.801 1.537 5.279 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.120 3.797 8.191 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.752 3.240 7.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.442 4.981 9.551 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.962 4.702 9.111 1.00 0.00 H new ATOM 190 N PHE A 15 -5.495 0.611 6.945 1.00 0.00 N ATOM 191 CA PHE A 15 -6.948 0.614 6.945 1.00 0.00 C ATOM 192 C PHE A 15 -7.474 1.994 6.574 1.00 0.00 C ATOM 193 O PHE A 15 -7.783 2.807 7.447 1.00 0.00 O ATOM 194 CB PHE A 15 -7.495 0.176 8.305 1.00 0.00 C ATOM 195 CG PHE A 15 -7.126 -1.235 8.669 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.831 -2.304 8.144 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.072 -1.492 9.532 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.493 -3.602 8.471 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.730 -2.789 9.864 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.442 -3.846 9.331 1.00 0.00 C ATOM 0 H PHE A 15 -5.067 0.783 7.855 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.292 -0.101 6.198 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.121 0.852 9.074 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.581 0.270 8.299 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.655 -2.121 7.471 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.512 -0.669 9.950 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.051 -4.427 8.053 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.908 -2.976 10.539 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.177 -4.861 9.587 1.00 0.00 H new ATOM 210 N TYR A 16 -7.538 2.238 5.265 1.00 0.00 N ATOM 211 CA TYR A 16 -8.059 3.483 4.701 1.00 0.00 C ATOM 212 C TYR A 16 -7.161 4.673 5.019 1.00 0.00 C ATOM 213 O TYR A 16 -7.374 5.388 6.021 1.00 0.00 O ATOM 214 CB TYR A 16 -9.493 3.746 5.177 1.00 0.00 C ATOM 215 CG TYR A 16 -10.475 2.707 4.692 1.00 0.00 C ATOM 216 CD1 TYR A 16 -10.870 2.675 3.364 1.00 0.00 C ATOM 217 CD2 TYR A 16 -10.994 1.750 5.556 1.00 0.00 C ATOM 218 CE1 TYR A 16 -11.755 1.723 2.907 1.00 0.00 C ATOM 219 CE2 TYR A 16 -11.879 0.789 5.104 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.257 0.781 3.777 1.00 0.00 C ATOM 221 OH TYR A 16 -13.133 -0.173 3.314 1.00 0.00 O ATOM 0 H TYR A 16 -7.227 1.570 4.560 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.071 3.362 3.618 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -9.509 3.773 6.267 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -9.811 4.729 4.829 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.477 3.409 2.676 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.702 1.757 6.596 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.054 1.716 1.869 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.272 0.049 5.785 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.393 -0.763 4.052 1.00 0.00 H new ATOM 231 N ARG A 17 -6.153 4.884 4.152 1.00 0.00 N ATOM 232 CA ARG A 17 -5.246 6.018 4.289 1.00 0.00 C ATOM 233 C ARG A 17 -5.085 6.754 2.961 1.00 0.00 C ATOM 234 O ARG A 17 -4.164 6.473 2.198 1.00 0.00 O ATOM 235 CB ARG A 17 -3.874 5.570 4.803 1.00 0.00 C ATOM 236 CG ARG A 17 -3.853 5.264 6.291 1.00 0.00 C ATOM 237 CD ARG A 17 -4.166 6.504 7.114 1.00 0.00 C ATOM 238 NE ARG A 17 -4.130 6.231 8.548 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.635 7.040 9.476 1.00 0.00 C ATOM 240 NH1 ARG A 17 -5.188 8.196 9.134 1.00 0.00 N ATOM 241 NH2 ARG A 17 -4.564 6.694 10.754 1.00 0.00 N ATOM 0 H ARG A 17 -5.954 4.281 3.354 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.686 6.700 5.017 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.561 4.682 4.253 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.143 6.350 4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.580 4.483 6.514 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.873 4.877 6.571 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.447 7.288 6.876 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -5.152 6.881 6.841 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.690 5.365 8.858 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.229 8.471 8.153 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.573 8.810 9.852 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.124 5.813 11.020 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.949 7.309 11.471 1.00 0.00 H new ATOM 255 N PRO A 18 -5.971 7.725 2.681 1.00 0.00 N ATOM 256 CA PRO A 18 -5.923 8.527 1.446 1.00 0.00 C ATOM 257 C PRO A 18 -4.653 9.380 1.355 1.00 0.00 C ATOM 258 O PRO A 18 -4.383 10.023 0.320 1.00 0.00 O ATOM 259 CB PRO A 18 -7.165 9.424 1.545 1.00 0.00 C ATOM 260 CG PRO A 18 -8.034 8.777 2.571 1.00 0.00 C ATOM 261 CD PRO A 18 -7.098 8.116 3.539 1.00 0.00 C ATOM 0 HA PRO A 18 -5.909 7.898 0.556 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.896 10.438 1.840 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.676 9.496 0.585 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.661 9.514 3.074 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.703 8.048 2.114 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.787 8.797 4.331 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.557 7.254 4.022 1.00 0.00 H new ATOM 269 N SER A 19 -3.887 9.388 2.455 1.00 0.00 N ATOM 270 CA SER A 19 -2.607 10.070 2.504 1.00 0.00 C ATOM 271 C SER A 19 -1.586 9.183 3.206 1.00 0.00 C ATOM 272 O SER A 19 -1.129 9.484 4.309 1.00 0.00 O ATOM 273 CB SER A 19 -2.748 11.413 3.223 1.00 0.00 C ATOM 274 OG SER A 19 -3.727 12.222 2.590 1.00 0.00 O ATOM 0 H SER A 19 -4.144 8.922 3.325 1.00 0.00 H new ATOM 0 HA SER A 19 -2.263 10.267 1.489 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.025 11.246 4.264 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.789 11.931 3.227 1.00 0.00 H new ATOM 0 HG SER A 19 -3.803 13.076 3.065 1.00 0.00 H new ATOM 280 N CYS A 20 -1.261 8.068 2.565 1.00 0.00 N ATOM 281 CA CYS A 20 -0.316 7.110 3.115 1.00 0.00 C ATOM 282 C CYS A 20 1.075 7.741 3.219 1.00 0.00 C ATOM 283 O CYS A 20 1.604 8.255 2.230 1.00 0.00 O ATOM 284 CB CYS A 20 -0.279 5.855 2.235 1.00 0.00 C ATOM 285 SG CYS A 20 0.664 4.469 2.938 1.00 0.00 S ATOM 0 H CYS A 20 -1.643 7.805 1.656 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.636 6.824 4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.302 5.526 2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.151 6.117 1.268 1.00 0.00 H new ATOM 290 N PRO A 21 1.669 7.719 4.425 1.00 0.00 N ATOM 291 CA PRO A 21 2.973 8.333 4.689 1.00 0.00 C ATOM 292 C PRO A 21 4.105 7.581 3.999 1.00 0.00 C ATOM 293 O PRO A 21 4.490 6.498 4.425 1.00 0.00 O ATOM 294 CB PRO A 21 3.133 8.240 6.215 1.00 0.00 C ATOM 295 CG PRO A 21 1.811 7.790 6.745 1.00 0.00 C ATOM 296 CD PRO A 21 1.121 7.073 5.624 1.00 0.00 C ATOM 0 HA PRO A 21 3.018 9.354 4.311 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.920 7.535 6.482 1.00 0.00 H new ATOM 0 HB3 PRO A 21 3.414 9.205 6.637 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.942 7.131 7.604 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.219 8.641 7.083 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.334 6.004 5.638 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.038 7.183 5.682 1.00 0.00 H new ATOM 304 N THR A 22 4.669 8.183 2.962 1.00 0.00 N ATOM 305 CA THR A 22 5.641 7.507 2.109 1.00 0.00 C ATOM 306 C THR A 22 7.033 7.464 2.742 1.00 0.00 C ATOM 307 O THR A 22 8.038 7.375 2.032 1.00 0.00 O ATOM 308 CB THR A 22 5.741 8.209 0.740 1.00 0.00 C ATOM 309 OG1 THR A 22 5.991 9.609 0.929 1.00 0.00 O ATOM 310 CG2 THR A 22 4.465 8.018 -0.066 1.00 0.00 C ATOM 0 H THR A 22 4.470 9.145 2.688 1.00 0.00 H new ATOM 0 HA THR A 22 5.286 6.484 1.982 1.00 0.00 H new ATOM 0 HB THR A 22 6.566 7.762 0.186 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.055 10.051 0.056 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.563 8.523 -1.027 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.295 6.954 -0.231 1.00 0.00 H new ATOM 0 HG23 THR A 22 3.622 8.440 0.482 1.00 0.00 H new ATOM 318 N ASP A 23 7.087 7.449 4.072 1.00 0.00 N ATOM 319 CA ASP A 23 8.354 7.576 4.791 1.00 0.00 C ATOM 320 C ASP A 23 9.137 6.272 4.769 1.00 0.00 C ATOM 321 O ASP A 23 10.356 6.270 4.930 1.00 0.00 O ATOM 322 CB ASP A 23 8.121 8.019 6.239 1.00 0.00 C ATOM 323 CG ASP A 23 7.659 9.458 6.344 1.00 0.00 C ATOM 324 OD1 ASP A 23 8.488 10.370 6.132 1.00 0.00 O ATOM 325 OD2 ASP A 23 6.467 9.688 6.643 1.00 0.00 O ATOM 0 H ASP A 23 6.269 7.350 4.674 1.00 0.00 H new ATOM 0 HA ASP A 23 8.941 8.339 4.280 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.377 7.368 6.698 1.00 0.00 H new ATOM 0 HB3 ASP A 23 9.044 7.896 6.805 1.00 0.00 H new ATOM 330 N ARG A 24 8.441 5.162 4.556 1.00 0.00 N ATOM 331 CA ARG A 24 9.100 3.881 4.359 1.00 0.00 C ATOM 332 C ARG A 24 9.610 3.778 2.920 1.00 0.00 C ATOM 333 O ARG A 24 10.226 2.790 2.526 1.00 0.00 O ATOM 334 CB ARG A 24 8.130 2.729 4.661 1.00 0.00 C ATOM 335 CG ARG A 24 8.810 1.373 4.733 1.00 0.00 C ATOM 336 CD ARG A 24 7.823 0.242 4.982 1.00 0.00 C ATOM 337 NE ARG A 24 7.257 0.286 6.327 1.00 0.00 N ATOM 338 CZ ARG A 24 6.897 -0.796 7.016 1.00 0.00 C ATOM 339 NH1 ARG A 24 6.968 -2.002 6.461 1.00 0.00 N ATOM 340 NH2 ARG A 24 6.446 -0.672 8.257 1.00 0.00 N ATOM 0 H ARG A 24 7.422 5.125 4.516 1.00 0.00 H new ATOM 0 HA ARG A 24 9.945 3.809 5.043 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.627 2.926 5.608 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.360 2.701 3.890 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.344 1.187 3.801 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.554 1.384 5.530 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.018 0.298 4.249 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.324 -0.714 4.832 1.00 0.00 H new ATOM 0 HE ARG A 24 7.130 1.198 6.765 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.300 -2.103 5.502 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.691 -2.826 6.994 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.375 0.252 8.684 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.170 -1.500 8.785 1.00 0.00 H new ATOM 354 N GLY A 25 9.351 4.825 2.144 1.00 0.00 N ATOM 355 CA GLY A 25 9.714 4.823 0.744 1.00 0.00 C ATOM 356 C GLY A 25 8.702 4.068 -0.081 1.00 0.00 C ATOM 357 O GLY A 25 9.080 3.249 -0.940 1.00 0.00 O ATOM 0 H GLY A 25 8.893 5.678 2.465 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.788 5.849 0.383 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.698 4.370 0.621 1.00 0.00 H new ATOM 361 N TYR A 26 7.411 4.345 0.186 1.00 0.00 N ATOM 362 CA TYR A 26 6.327 3.624 -0.475 1.00 0.00 C ATOM 363 C TYR A 26 6.349 3.863 -1.979 1.00 0.00 C ATOM 364 O TYR A 26 6.411 5.005 -2.438 1.00 0.00 O ATOM 365 CB TYR A 26 4.967 4.030 0.098 1.00 0.00 C ATOM 366 CG TYR A 26 4.700 3.491 1.490 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.076 2.201 1.842 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.065 4.266 2.447 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.828 1.702 3.108 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.810 3.772 3.716 1.00 0.00 C ATOM 371 CZ TYR A 26 4.192 2.491 4.039 1.00 0.00 C ATOM 372 OH TYR A 26 3.938 1.999 5.298 1.00 0.00 O ATOM 0 H TYR A 26 7.104 5.057 0.849 1.00 0.00 H new ATOM 0 HA TYR A 26 6.480 2.561 -0.289 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.904 5.118 0.122 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.182 3.680 -0.573 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.571 1.576 1.114 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.763 5.273 2.199 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.132 0.698 3.365 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.313 4.391 4.449 1.00 0.00 H new ATOM 0 HH TYR A 26 4.251 2.641 5.969 1.00 0.00 H new ATOM 382 N THR A 27 6.305 2.777 -2.736 1.00 0.00 N ATOM 383 CA THR A 27 6.366 2.844 -4.183 1.00 0.00 C ATOM 384 C THR A 27 4.963 2.807 -4.784 1.00 0.00 C ATOM 385 O THR A 27 4.617 3.625 -5.637 1.00 0.00 O ATOM 386 CB THR A 27 7.195 1.673 -4.745 1.00 0.00 C ATOM 387 OG1 THR A 27 8.455 1.595 -4.063 1.00 0.00 O ATOM 388 CG2 THR A 27 7.432 1.831 -6.239 1.00 0.00 C ATOM 0 H THR A 27 6.226 1.830 -2.364 1.00 0.00 H new ATOM 0 HA THR A 27 6.845 3.785 -4.454 1.00 0.00 H new ATOM 0 HB THR A 27 6.632 0.754 -4.583 1.00 0.00 H new ATOM 0 HG1 THR A 27 8.976 0.848 -4.424 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.020 0.989 -6.605 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.474 1.858 -6.758 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.972 2.759 -6.426 1.00 0.00 H new ATOM 396 N GLY A 28 4.156 1.861 -4.325 1.00 0.00 N ATOM 397 CA GLY A 28 2.818 1.709 -4.857 1.00 0.00 C ATOM 398 C GLY A 28 1.746 1.859 -3.796 1.00 0.00 C ATOM 399 O GLY A 28 1.988 1.599 -2.616 1.00 0.00 O ATOM 0 H GLY A 28 4.405 1.196 -3.593 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.656 2.451 -5.639 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.726 0.728 -5.324 1.00 0.00 H new ATOM 403 N SER A 29 0.566 2.280 -4.219 1.00 0.00 N ATOM 404 CA SER A 29 -0.571 2.416 -3.326 1.00 0.00 C ATOM 405 C SER A 29 -1.783 1.699 -3.915 1.00 0.00 C ATOM 406 O SER A 29 -2.644 2.308 -4.551 1.00 0.00 O ATOM 407 CB SER A 29 -0.871 3.898 -3.073 1.00 0.00 C ATOM 408 OG SER A 29 -0.827 4.648 -4.280 1.00 0.00 O ATOM 0 H SER A 29 0.370 2.536 -5.187 1.00 0.00 H new ATOM 0 HA SER A 29 -0.334 1.954 -2.368 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.855 3.999 -2.615 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.147 4.302 -2.365 1.00 0.00 H new ATOM 0 HG SER A 29 -1.421 4.237 -4.942 1.00 0.00 H new ATOM 414 N CYS A 30 -1.829 0.395 -3.712 1.00 0.00 N ATOM 415 CA CYS A 30 -2.882 -0.432 -4.278 1.00 0.00 C ATOM 416 C CYS A 30 -4.110 -0.417 -3.371 1.00 0.00 C ATOM 417 O CYS A 30 -4.011 -0.087 -2.192 1.00 0.00 O ATOM 418 CB CYS A 30 -2.370 -1.865 -4.457 1.00 0.00 C ATOM 419 SG CYS A 30 -0.811 -1.989 -5.396 1.00 0.00 S ATOM 0 H CYS A 30 -1.145 -0.118 -3.156 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.167 -0.032 -5.251 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.226 -2.313 -3.474 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.135 -2.452 -4.965 1.00 0.00 H new ATOM 424 N ARG A 31 -5.265 -0.756 -3.915 1.00 0.00 N ATOM 425 CA ARG A 31 -6.474 -0.825 -3.112 1.00 0.00 C ATOM 426 C ARG A 31 -6.647 -2.224 -2.547 1.00 0.00 C ATOM 427 O ARG A 31 -6.789 -3.196 -3.291 1.00 0.00 O ATOM 428 CB ARG A 31 -7.708 -0.435 -3.928 1.00 0.00 C ATOM 429 CG ARG A 31 -9.017 -0.630 -3.171 1.00 0.00 C ATOM 430 CD ARG A 31 -9.072 0.218 -1.909 1.00 0.00 C ATOM 431 NE ARG A 31 -10.231 -0.107 -1.076 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.129 0.792 -0.669 1.00 0.00 C ATOM 433 NH1 ARG A 31 -11.008 2.064 -1.024 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.154 0.418 0.088 1.00 0.00 N ATOM 0 H ARG A 31 -5.392 -0.986 -4.901 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.372 -0.114 -2.292 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.622 0.609 -4.228 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.733 -1.028 -4.842 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.854 -0.371 -3.820 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.131 -1.681 -2.908 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.159 0.069 -1.333 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.107 1.272 -2.183 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.360 -1.078 -0.790 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.227 2.358 -1.610 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.696 2.749 -0.711 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.257 -0.560 0.360 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.838 1.108 0.397 1.00 0.00 H new ATOM 448 N TYR A 32 -6.631 -2.319 -1.231 1.00 0.00 N ATOM 449 CA TYR A 32 -6.848 -3.581 -0.559 1.00 0.00 C ATOM 450 C TYR A 32 -8.271 -3.599 -0.022 1.00 0.00 C ATOM 451 O TYR A 32 -8.857 -2.533 0.175 1.00 0.00 O ATOM 452 CB TYR A 32 -5.838 -3.763 0.578 1.00 0.00 C ATOM 453 CG TYR A 32 -5.553 -5.208 0.933 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.538 -5.906 0.290 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.281 -5.869 1.915 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.255 -7.219 0.613 1.00 0.00 C ATOM 457 CE2 TYR A 32 -6.006 -7.186 2.242 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.991 -7.856 1.588 1.00 0.00 C ATOM 459 OH TYR A 32 -4.702 -9.163 1.919 1.00 0.00 O ATOM 0 H TYR A 32 -6.469 -1.530 -0.605 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.708 -4.405 -1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.903 -3.278 0.298 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -6.210 -3.250 1.465 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.959 -5.413 -0.477 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.073 -5.347 2.431 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.460 -7.744 0.104 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.583 -7.687 3.005 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.312 -9.464 2.625 1.00 0.00 H new ATOM 469 N PHE A 33 -8.828 -4.776 0.201 1.00 0.00 N ATOM 470 CA PHE A 33 -10.227 -4.898 0.608 1.00 0.00 C ATOM 471 C PHE A 33 -10.573 -3.968 1.777 1.00 0.00 C ATOM 472 O PHE A 33 -11.647 -3.361 1.798 1.00 0.00 O ATOM 473 CB PHE A 33 -10.541 -6.346 0.981 1.00 0.00 C ATOM 474 CG PHE A 33 -10.224 -7.328 -0.110 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.971 -7.354 -1.276 1.00 0.00 C ATOM 476 CD2 PHE A 33 -9.181 -8.228 0.035 1.00 0.00 C ATOM 477 CE1 PHE A 33 -10.683 -8.261 -2.278 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.889 -9.136 -0.964 1.00 0.00 C ATOM 479 CZ PHE A 33 -9.642 -9.153 -2.121 1.00 0.00 C ATOM 0 H PHE A 33 -8.337 -5.665 0.108 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.840 -4.597 -0.241 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.977 -6.613 1.875 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.598 -6.426 1.235 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.787 -6.658 -1.403 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -8.590 -8.220 0.939 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.272 -8.272 -3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.072 -9.832 -0.840 1.00 0.00 H new ATOM 0 HZ PHE A 33 -9.417 -9.864 -2.902 1.00 0.00 H new ATOM 489 N LEU A 34 -9.646 -3.830 2.723 1.00 0.00 N ATOM 490 CA LEU A 34 -9.912 -3.069 3.939 1.00 0.00 C ATOM 491 C LEU A 34 -9.162 -1.738 3.968 1.00 0.00 C ATOM 492 O LEU A 34 -9.170 -1.049 4.987 1.00 0.00 O ATOM 493 CB LEU A 34 -9.539 -3.879 5.192 1.00 0.00 C ATOM 494 CG LEU A 34 -10.274 -5.211 5.387 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.767 -5.055 5.131 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.671 -6.292 4.502 1.00 0.00 C ATOM 0 H LEU A 34 -8.710 -4.233 2.671 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.982 -2.862 3.939 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.468 -4.081 5.162 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.722 -3.257 6.068 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.150 -5.519 6.425 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.263 -6.015 5.276 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.181 -4.324 5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.927 -4.715 4.108 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.207 -7.229 4.656 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.753 -5.994 3.457 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.621 -6.429 4.759 1.00 0.00 H new ATOM 508 N GLY A 35 -8.501 -1.367 2.876 1.00 0.00 N ATOM 509 CA GLY A 35 -7.837 -0.079 2.863 1.00 0.00 C ATOM 510 C GLY A 35 -6.803 0.079 1.767 1.00 0.00 C ATOM 511 O GLY A 35 -6.994 -0.377 0.643 1.00 0.00 O ATOM 0 H GLY A 35 -8.414 -1.918 2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.588 0.703 2.753 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.354 0.077 3.827 1.00 0.00 H new ATOM 515 N THR A 36 -5.694 0.713 2.111 1.00 0.00 N ATOM 516 CA THR A 36 -4.698 1.127 1.139 1.00 0.00 C ATOM 517 C THR A 36 -3.415 0.309 1.280 1.00 0.00 C ATOM 518 O THR A 36 -2.717 0.403 2.284 1.00 0.00 O ATOM 519 CB THR A 36 -4.375 2.620 1.334 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.587 3.351 1.590 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.682 3.193 0.110 1.00 0.00 C ATOM 0 H THR A 36 -5.460 0.955 3.074 1.00 0.00 H new ATOM 0 HA THR A 36 -5.106 0.960 0.142 1.00 0.00 H new ATOM 0 HB THR A 36 -3.702 2.715 2.186 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.442 4.302 1.401 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.466 4.248 0.275 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.751 2.655 -0.066 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.332 3.087 -0.759 1.00 0.00 H new ATOM 529 N CYS A 37 -3.117 -0.492 0.270 1.00 0.00 N ATOM 530 CA CYS A 37 -1.918 -1.319 0.266 1.00 0.00 C ATOM 531 C CYS A 37 -0.704 -0.493 -0.140 1.00 0.00 C ATOM 532 O CYS A 37 -0.474 -0.243 -1.326 1.00 0.00 O ATOM 533 CB CYS A 37 -2.107 -2.501 -0.691 1.00 0.00 C ATOM 534 SG CYS A 37 -0.606 -3.496 -0.970 1.00 0.00 S ATOM 0 H CYS A 37 -3.694 -0.588 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.749 -1.703 1.272 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.889 -3.150 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.460 -2.122 -1.650 1.00 0.00 H new ATOM 539 N CYS A 38 0.063 -0.064 0.848 1.00 0.00 N ATOM 540 CA CYS A 38 1.231 0.762 0.606 1.00 0.00 C ATOM 541 C CYS A 38 2.471 -0.114 0.477 1.00 0.00 C ATOM 542 O CYS A 38 2.963 -0.674 1.462 1.00 0.00 O ATOM 543 CB CYS A 38 1.387 1.776 1.737 1.00 0.00 C ATOM 544 SG CYS A 38 -0.069 2.848 1.962 1.00 0.00 S ATOM 0 H CYS A 38 -0.105 -0.277 1.831 1.00 0.00 H new ATOM 0 HA CYS A 38 1.105 1.308 -0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.582 1.243 2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.259 2.399 1.538 1.00 0.00 H new ATOM 549 N THR A 39 2.967 -0.231 -0.742 1.00 0.00 N ATOM 550 CA THR A 39 4.027 -1.174 -1.047 1.00 0.00 C ATOM 551 C THR A 39 5.317 -0.487 -1.494 1.00 0.00 C ATOM 552 O THR A 39 5.390 0.068 -2.589 1.00 0.00 O ATOM 553 CB THR A 39 3.569 -2.150 -2.145 1.00 0.00 C ATOM 554 OG1 THR A 39 2.856 -1.442 -3.170 1.00 0.00 O ATOM 555 CG2 THR A 39 2.678 -3.232 -1.571 1.00 0.00 C ATOM 0 H THR A 39 2.650 0.319 -1.540 1.00 0.00 H new ATOM 0 HA THR A 39 4.240 -1.713 -0.124 1.00 0.00 H new ATOM 0 HB THR A 39 4.457 -2.616 -2.572 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.377 -0.661 -3.452 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.368 -3.909 -2.367 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.227 -3.791 -0.813 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.797 -2.776 -1.119 1.00 0.00 H new ATOM 563 N PRO A 40 6.344 -0.477 -0.634 1.00 0.00 N ATOM 564 CA PRO A 40 7.690 -0.110 -1.028 1.00 0.00 C ATOM 565 C PRO A 40 8.512 -1.342 -1.430 1.00 0.00 C ATOM 566 O PRO A 40 8.427 -1.817 -2.562 1.00 0.00 O ATOM 567 CB PRO A 40 8.245 0.533 0.241 1.00 0.00 C ATOM 568 CG PRO A 40 7.516 -0.127 1.375 1.00 0.00 C ATOM 569 CD PRO A 40 6.273 -0.778 0.802 1.00 0.00 C ATOM 0 HA PRO A 40 7.720 0.547 -1.898 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.321 0.377 0.322 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.078 1.610 0.241 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.150 -0.871 1.857 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.248 0.606 2.137 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.265 -1.853 0.985 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.367 -0.372 1.251 1.00 0.00 H new ATOM 577 N ALA A 41 9.262 -1.874 -0.474 1.00 0.00 N ATOM 578 CA ALA A 41 10.037 -3.093 -0.662 1.00 0.00 C ATOM 579 C ALA A 41 10.179 -3.816 0.672 1.00 0.00 C ATOM 580 O ALA A 41 11.007 -4.710 0.832 1.00 0.00 O ATOM 581 CB ALA A 41 11.406 -2.767 -1.247 1.00 0.00 C ATOM 0 H ALA A 41 9.350 -1.470 0.458 1.00 0.00 H new ATOM 0 HA ALA A 41 9.517 -3.745 -1.364 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.973 -3.688 -1.381 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.282 -2.273 -2.211 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.944 -2.106 -0.568 1.00 0.00 H new ATOM 587 N ASP A 42 9.327 -3.442 1.614 1.00 0.00 N ATOM 588 CA ASP A 42 9.421 -3.914 2.984 1.00 0.00 C ATOM 589 C ASP A 42 8.046 -3.925 3.619 1.00 0.00 C ATOM 590 O ASP A 42 7.556 -2.833 3.989 1.00 0.00 O ATOM 591 CB ASP A 42 10.365 -3.034 3.811 1.00 0.00 C ATOM 592 CG ASP A 42 11.781 -3.568 3.849 1.00 0.00 C ATOM 593 OD1 ASP A 42 12.065 -4.440 4.696 1.00 0.00 O ATOM 594 OD2 ASP A 42 12.619 -3.119 3.040 1.00 0.00 O ATOM 595 OXT ASP A 42 7.465 -5.018 3.734 1.00 0.00 O ATOM 0 H ASP A 42 8.550 -2.802 1.448 1.00 0.00 H new ATOM 0 HA ASP A 42 9.826 -4.926 2.967 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.372 -2.026 3.395 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.983 -2.956 4.829 1.00 0.00 H new