USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 282 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 1 GLY N :NH3+ -136:sc= 0.0542 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 125:sc= 0.91 USER MOD Single : A 5 SER OG : rot 30:sc= 1.2 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -169:sc= 0.903 (180deg=0.368) USER MOD Single : A 13 TYR OH : rot 129:sc= 0.911 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 -53:sc= 0.349 USER MOD Single : A 26 TYR OH : rot -108:sc= 0.175 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.367 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -152:sc= 0.173 USER MOD Single : A 39 THR OG1 : rot -48:sc= 0.884 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.824 -7.121 9.628 1.00 0.00 N ATOM 2 CA GLY A 1 2.514 -6.431 9.734 1.00 0.00 C ATOM 3 C GLY A 1 1.496 -7.012 8.775 1.00 0.00 C ATOM 4 O GLY A 1 1.611 -8.172 8.373 1.00 0.00 O ATOM 0 H1 GLY A 1 4.197 -7.306 10.581 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.702 -8.022 9.123 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.492 -6.519 9.105 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.141 -6.513 10.755 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.644 -5.369 9.527 1.00 0.00 H new ATOM 10 N THR A 2 0.507 -6.210 8.399 1.00 0.00 N ATOM 11 CA THR A 2 -0.489 -6.627 7.421 1.00 0.00 C ATOM 12 C THR A 2 0.078 -6.504 6.009 1.00 0.00 C ATOM 13 O THR A 2 -0.214 -5.555 5.280 1.00 0.00 O ATOM 14 CB THR A 2 -1.780 -5.796 7.561 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.462 -4.427 7.863 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.671 -6.369 8.653 1.00 0.00 C ATOM 0 H THR A 2 0.374 -5.265 8.758 1.00 0.00 H new ATOM 0 HA THR A 2 -0.740 -7.671 7.609 1.00 0.00 H new ATOM 0 HB THR A 2 -2.316 -5.838 6.613 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.877 -3.840 7.197 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.577 -5.768 8.736 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.938 -7.396 8.403 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.137 -6.354 9.603 1.00 0.00 H new ATOM 24 N ALA A 3 0.901 -7.480 5.647 1.00 0.00 N ATOM 25 CA ALA A 3 1.661 -7.436 4.408 1.00 0.00 C ATOM 26 C ALA A 3 0.784 -7.629 3.179 1.00 0.00 C ATOM 27 O ALA A 3 -0.167 -8.413 3.185 1.00 0.00 O ATOM 28 CB ALA A 3 2.767 -8.482 4.432 1.00 0.00 C ATOM 0 H ALA A 3 1.059 -8.321 6.203 1.00 0.00 H new ATOM 0 HA ALA A 3 2.100 -6.441 4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.329 -8.439 3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.437 -8.284 5.268 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.328 -9.473 4.546 1.00 0.00 H new ATOM 34 N CYS A 4 1.115 -6.899 2.131 1.00 0.00 N ATOM 35 CA CYS A 4 0.478 -7.051 0.836 1.00 0.00 C ATOM 36 C CYS A 4 1.490 -6.703 -0.245 1.00 0.00 C ATOM 37 O CYS A 4 2.475 -6.013 0.030 1.00 0.00 O ATOM 38 CB CYS A 4 -0.761 -6.155 0.731 1.00 0.00 C ATOM 39 SG CYS A 4 -0.424 -4.370 0.894 1.00 0.00 S ATOM 0 H CYS A 4 1.838 -6.179 2.154 1.00 0.00 H new ATOM 0 HA CYS A 4 0.146 -8.081 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.242 -6.334 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.472 -6.449 1.503 1.00 0.00 H new ATOM 44 N SER A 5 1.280 -7.190 -1.457 1.00 0.00 N ATOM 45 CA SER A 5 2.238 -6.955 -2.519 1.00 0.00 C ATOM 46 C SER A 5 1.562 -6.420 -3.774 1.00 0.00 C ATOM 47 O SER A 5 0.461 -6.837 -4.136 1.00 0.00 O ATOM 48 CB SER A 5 3.004 -8.244 -2.833 1.00 0.00 C ATOM 49 OG SER A 5 4.034 -8.018 -3.784 1.00 0.00 O ATOM 0 H SER A 5 0.466 -7.743 -1.726 1.00 0.00 H new ATOM 0 HA SER A 5 2.941 -6.197 -2.174 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.436 -8.645 -1.916 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.313 -8.995 -3.215 1.00 0.00 H new ATOM 0 HG SER A 5 4.370 -7.102 -3.691 1.00 0.00 H new ATOM 55 N CYS A 6 2.241 -5.491 -4.425 1.00 0.00 N ATOM 56 CA CYS A 6 1.803 -4.941 -5.695 1.00 0.00 C ATOM 57 C CYS A 6 2.824 -5.277 -6.772 1.00 0.00 C ATOM 58 O CYS A 6 3.792 -4.538 -6.981 1.00 0.00 O ATOM 59 CB CYS A 6 1.621 -3.423 -5.599 1.00 0.00 C ATOM 60 SG CYS A 6 0.316 -2.897 -4.440 1.00 0.00 S ATOM 0 H CYS A 6 3.117 -5.095 -4.084 1.00 0.00 H new ATOM 0 HA CYS A 6 0.840 -5.382 -5.954 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.566 -2.974 -5.292 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.389 -3.033 -6.590 1.00 0.00 H new ATOM 65 N GLY A 7 2.621 -6.413 -7.426 1.00 0.00 N ATOM 66 CA GLY A 7 3.542 -6.859 -8.454 1.00 0.00 C ATOM 67 C GLY A 7 4.910 -7.188 -7.895 1.00 0.00 C ATOM 68 O GLY A 7 5.120 -8.260 -7.326 1.00 0.00 O ATOM 0 H GLY A 7 1.831 -7.037 -7.262 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.132 -7.740 -8.949 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.639 -6.083 -9.213 1.00 0.00 H new ATOM 72 N ASN A 8 5.843 -6.264 -8.058 1.00 0.00 N ATOM 73 CA ASN A 8 7.186 -6.427 -7.524 1.00 0.00 C ATOM 74 C ASN A 8 7.278 -5.837 -6.120 1.00 0.00 C ATOM 75 O ASN A 8 7.997 -6.353 -5.263 1.00 0.00 O ATOM 76 CB ASN A 8 8.205 -5.738 -8.431 1.00 0.00 C ATOM 77 CG ASN A 8 9.628 -5.882 -7.921 1.00 0.00 C ATOM 78 OD1 ASN A 8 10.035 -6.950 -7.462 1.00 0.00 O ATOM 79 ND2 ASN A 8 10.379 -4.795 -7.963 1.00 0.00 N ATOM 0 H ASN A 8 5.694 -5.388 -8.559 1.00 0.00 H new ATOM 0 HA ASN A 8 7.407 -7.493 -7.479 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.137 -6.160 -9.434 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.957 -4.680 -8.513 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.334 -4.821 -7.607 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.003 -3.930 -8.352 1.00 0.00 H new ATOM 86 N SER A 9 6.517 -4.776 -5.878 1.00 0.00 N ATOM 87 CA SER A 9 6.619 -4.033 -4.630 1.00 0.00 C ATOM 88 C SER A 9 5.873 -4.755 -3.510 1.00 0.00 C ATOM 89 O SER A 9 4.835 -5.369 -3.744 1.00 0.00 O ATOM 90 CB SER A 9 6.061 -2.621 -4.826 1.00 0.00 C ATOM 91 OG SER A 9 6.712 -1.972 -5.908 1.00 0.00 O ATOM 0 H SER A 9 5.823 -4.412 -6.530 1.00 0.00 H new ATOM 0 HA SER A 9 7.668 -3.964 -4.344 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.989 -2.671 -5.017 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.196 -2.041 -3.913 1.00 0.00 H new ATOM 0 HG SER A 9 6.342 -1.072 -6.020 1.00 0.00 H new ATOM 97 N LYS A 10 6.413 -4.697 -2.301 1.00 0.00 N ATOM 98 CA LYS A 10 5.803 -5.379 -1.168 1.00 0.00 C ATOM 99 C LYS A 10 5.815 -4.484 0.061 1.00 0.00 C ATOM 100 O LYS A 10 6.786 -3.769 0.302 1.00 0.00 O ATOM 101 CB LYS A 10 6.538 -6.693 -0.891 1.00 0.00 C ATOM 102 CG LYS A 10 7.952 -6.533 -0.355 1.00 0.00 C ATOM 103 CD LYS A 10 8.662 -7.875 -0.257 1.00 0.00 C ATOM 104 CE LYS A 10 8.066 -8.762 0.831 1.00 0.00 C ATOM 105 NZ LYS A 10 8.418 -8.284 2.196 1.00 0.00 N ATOM 0 H LYS A 10 7.268 -4.187 -2.080 1.00 0.00 H new ATOM 0 HA LYS A 10 4.765 -5.606 -1.410 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.957 -7.274 -0.175 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.578 -7.272 -1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 10 8.517 -5.867 -1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.919 -6.064 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.600 -8.388 -1.217 1.00 0.00 H new ATOM 0 HD3 LYS A 10 9.720 -7.711 -0.051 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.982 -8.787 0.724 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.423 -9.784 0.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.156 -9.008 2.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.441 -8.106 2.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.903 -7.404 2.399 1.00 0.00 H new ATOM 119 N GLY A 11 4.740 -4.508 0.826 1.00 0.00 N ATOM 120 CA GLY A 11 4.661 -3.660 1.993 1.00 0.00 C ATOM 121 C GLY A 11 3.486 -3.992 2.878 1.00 0.00 C ATOM 122 O GLY A 11 3.148 -5.160 3.059 1.00 0.00 O ATOM 0 H GLY A 11 3.923 -5.096 0.662 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.582 -3.755 2.569 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.589 -2.620 1.676 1.00 0.00 H new ATOM 126 N ILE A 12 2.848 -2.958 3.405 1.00 0.00 N ATOM 127 CA ILE A 12 1.791 -3.125 4.393 1.00 0.00 C ATOM 128 C ILE A 12 0.528 -2.405 3.941 1.00 0.00 C ATOM 129 O ILE A 12 0.594 -1.267 3.471 1.00 0.00 O ATOM 130 CB ILE A 12 2.227 -2.561 5.768 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.502 -3.256 6.260 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.113 -2.699 6.796 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.359 -4.754 6.435 1.00 0.00 C ATOM 0 H ILE A 12 3.045 -1.987 3.163 1.00 0.00 H new ATOM 0 HA ILE A 12 1.592 -4.192 4.491 1.00 0.00 H new ATOM 0 HB ILE A 12 2.440 -1.499 5.641 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.307 -3.058 5.552 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.799 -2.816 7.212 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.447 -2.295 7.751 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.235 -2.149 6.457 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.858 -3.752 6.917 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.303 -5.171 6.785 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.577 -4.962 7.166 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.093 -5.208 5.480 1.00 0.00 H new ATOM 145 N TYR A 13 -0.619 -3.058 4.064 1.00 0.00 N ATOM 146 CA TYR A 13 -1.868 -2.401 3.741 1.00 0.00 C ATOM 147 C TYR A 13 -2.514 -1.856 5.006 1.00 0.00 C ATOM 148 O TYR A 13 -2.582 -2.532 6.037 1.00 0.00 O ATOM 149 CB TYR A 13 -2.822 -3.320 2.958 1.00 0.00 C ATOM 150 CG TYR A 13 -3.732 -4.205 3.784 1.00 0.00 C ATOM 151 CD1 TYR A 13 -3.318 -5.459 4.220 1.00 0.00 C ATOM 152 CD2 TYR A 13 -5.025 -3.796 4.092 1.00 0.00 C ATOM 153 CE1 TYR A 13 -4.165 -6.277 4.944 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.879 -4.611 4.809 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.443 -5.849 5.233 1.00 0.00 C ATOM 156 OH TYR A 13 -6.297 -6.665 5.936 1.00 0.00 O ATOM 0 H TYR A 13 -0.707 -4.024 4.379 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.648 -1.562 3.080 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.443 -2.698 2.313 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.224 -3.958 2.306 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.319 -5.799 3.989 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.367 -2.825 3.765 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.827 -7.246 5.281 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.882 -4.281 5.036 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.675 -6.169 6.692 1.00 0.00 H new ATOM 166 N TRP A 14 -2.953 -0.619 4.915 1.00 0.00 N ATOM 167 CA TRP A 14 -3.509 0.098 6.043 1.00 0.00 C ATOM 168 C TRP A 14 -5.023 0.106 5.942 1.00 0.00 C ATOM 169 O TRP A 14 -5.573 0.217 4.849 1.00 0.00 O ATOM 170 CB TRP A 14 -2.968 1.532 6.064 1.00 0.00 C ATOM 171 CG TRP A 14 -1.483 1.626 6.297 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.492 0.969 5.619 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.820 2.450 7.264 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.739 1.316 6.124 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.564 2.228 7.128 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.265 3.352 8.232 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.505 2.877 7.925 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.331 3.994 9.023 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.039 3.755 8.863 1.00 0.00 C ATOM 0 H TRP A 14 -2.934 -0.079 4.050 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.219 -0.398 6.969 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.207 2.013 5.116 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.483 2.092 6.844 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.654 0.278 4.805 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.636 0.953 5.802 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.320 3.545 8.360 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.563 2.693 7.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.664 4.692 9.777 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.743 4.276 9.495 1.00 0.00 H new ATOM 190 N PHE A 15 -5.695 -0.002 7.069 1.00 0.00 N ATOM 191 CA PHE A 15 -7.142 -0.123 7.069 1.00 0.00 C ATOM 192 C PHE A 15 -7.816 1.229 6.870 1.00 0.00 C ATOM 193 O PHE A 15 -7.795 2.082 7.759 1.00 0.00 O ATOM 194 CB PHE A 15 -7.632 -0.771 8.363 1.00 0.00 C ATOM 195 CG PHE A 15 -7.257 -2.219 8.489 1.00 0.00 C ATOM 196 CD1 PHE A 15 -8.037 -3.200 7.901 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.125 -2.599 9.191 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.695 -4.533 8.007 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.778 -3.931 9.302 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.563 -4.898 8.710 1.00 0.00 C ATOM 0 H PHE A 15 -5.267 -0.009 7.995 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.415 -0.763 6.230 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.223 -0.223 9.212 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.717 -0.679 8.418 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.924 -2.919 7.353 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.507 -1.845 9.657 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.311 -5.289 7.542 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.893 -4.215 9.852 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.293 -5.940 8.796 1.00 0.00 H new ATOM 210 N TYR A 16 -8.396 1.401 5.685 1.00 0.00 N ATOM 211 CA TYR A 16 -9.182 2.584 5.337 1.00 0.00 C ATOM 212 C TYR A 16 -8.423 3.888 5.578 1.00 0.00 C ATOM 213 O TYR A 16 -8.793 4.686 6.469 1.00 0.00 O ATOM 214 CB TYR A 16 -10.509 2.585 6.106 1.00 0.00 C ATOM 215 CG TYR A 16 -11.389 1.395 5.786 1.00 0.00 C ATOM 216 CD1 TYR A 16 -12.183 1.381 4.646 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.417 0.283 6.619 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.981 0.294 4.347 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.212 -0.809 6.324 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.992 -0.799 5.188 1.00 0.00 C ATOM 221 OH TYR A 16 -13.789 -1.883 4.889 1.00 0.00 O ATOM 0 H TYR A 16 -8.334 0.717 4.931 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.384 2.530 4.267 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.301 2.596 7.176 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.053 3.502 5.877 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -12.176 2.234 3.983 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.808 0.272 7.511 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.594 0.300 3.458 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.222 -1.666 6.981 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.681 -2.569 5.580 1.00 0.00 H new ATOM 231 N ARG A 17 -7.368 4.104 4.776 1.00 0.00 N ATOM 232 CA ARG A 17 -6.631 5.356 4.815 1.00 0.00 C ATOM 233 C ARG A 17 -6.898 6.136 3.533 1.00 0.00 C ATOM 234 O ARG A 17 -6.574 5.673 2.441 1.00 0.00 O ATOM 235 CB ARG A 17 -5.130 5.096 4.974 1.00 0.00 C ATOM 236 CG ARG A 17 -4.768 4.332 6.238 1.00 0.00 C ATOM 237 CD ARG A 17 -5.064 5.134 7.494 1.00 0.00 C ATOM 238 NE ARG A 17 -4.778 4.369 8.707 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.283 4.898 9.827 1.00 0.00 C ATOM 240 NH1 ARG A 17 -3.956 6.183 9.875 1.00 0.00 N ATOM 241 NH2 ARG A 17 -4.092 4.130 10.890 1.00 0.00 N ATOM 0 H ARG A 17 -7.016 3.426 4.100 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.965 5.939 5.673 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.774 4.537 4.109 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.604 6.051 4.975 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.324 3.395 6.267 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.709 4.073 6.214 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.468 6.047 7.491 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.111 5.437 7.494 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.969 3.367 8.696 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.083 6.773 9.052 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.578 6.581 10.735 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.323 3.137 10.850 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.714 4.532 11.748 1.00 0.00 H new ATOM 255 N PRO A 18 -7.485 7.335 3.653 1.00 0.00 N ATOM 256 CA PRO A 18 -7.895 8.152 2.497 1.00 0.00 C ATOM 257 C PRO A 18 -6.733 8.482 1.563 1.00 0.00 C ATOM 258 O PRO A 18 -6.949 8.866 0.392 1.00 0.00 O ATOM 259 CB PRO A 18 -8.451 9.430 3.136 1.00 0.00 C ATOM 260 CG PRO A 18 -7.915 9.440 4.525 1.00 0.00 C ATOM 261 CD PRO A 18 -7.794 8.000 4.925 1.00 0.00 C ATOM 0 HA PRO A 18 -8.615 7.625 1.870 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -8.133 10.315 2.585 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.541 9.428 3.135 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.948 9.941 4.568 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.582 9.978 5.198 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.005 7.850 5.662 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.717 7.623 5.365 1.00 0.00 H new ATOM 269 N SER A 19 -5.511 8.325 2.090 1.00 0.00 N ATOM 270 CA SER A 19 -4.298 8.554 1.332 1.00 0.00 C ATOM 271 C SER A 19 -3.140 7.846 2.022 1.00 0.00 C ATOM 272 O SER A 19 -3.085 7.795 3.254 1.00 0.00 O ATOM 273 CB SER A 19 -4.018 10.057 1.216 1.00 0.00 C ATOM 274 OG SER A 19 -2.934 10.311 0.340 1.00 0.00 O ATOM 0 H SER A 19 -5.348 8.035 3.054 1.00 0.00 H new ATOM 0 HA SER A 19 -4.416 8.155 0.325 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.910 10.569 0.853 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.795 10.465 2.202 1.00 0.00 H new ATOM 0 HG SER A 19 -2.779 11.277 0.283 1.00 0.00 H new ATOM 280 N CYS A 20 -2.237 7.278 1.238 1.00 0.00 N ATOM 281 CA CYS A 20 -1.077 6.600 1.791 1.00 0.00 C ATOM 282 C CYS A 20 -0.010 7.621 2.169 1.00 0.00 C ATOM 283 O CYS A 20 0.518 8.328 1.309 1.00 0.00 O ATOM 284 CB CYS A 20 -0.512 5.587 0.792 1.00 0.00 C ATOM 285 SG CYS A 20 0.919 4.643 1.414 1.00 0.00 S ATOM 0 H CYS A 20 -2.285 7.273 0.219 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.385 6.059 2.686 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.301 4.888 0.514 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.219 6.114 -0.116 1.00 0.00 H new ATOM 290 N PRO A 21 0.314 7.717 3.466 1.00 0.00 N ATOM 291 CA PRO A 21 1.298 8.676 3.961 1.00 0.00 C ATOM 292 C PRO A 21 2.710 8.288 3.544 1.00 0.00 C ATOM 293 O PRO A 21 3.181 7.192 3.853 1.00 0.00 O ATOM 294 CB PRO A 21 1.135 8.609 5.478 1.00 0.00 C ATOM 295 CG PRO A 21 0.556 7.262 5.755 1.00 0.00 C ATOM 296 CD PRO A 21 -0.247 6.879 4.542 1.00 0.00 C ATOM 0 HA PRO A 21 1.144 9.678 3.562 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.093 8.736 5.982 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.478 9.401 5.838 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.344 6.533 5.943 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -0.074 7.287 6.644 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.147 5.818 4.315 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.309 7.075 4.688 1.00 0.00 H new ATOM 304 N THR A 22 3.383 9.190 2.850 1.00 0.00 N ATOM 305 CA THR A 22 4.671 8.891 2.245 1.00 0.00 C ATOM 306 C THR A 22 5.816 9.000 3.268 1.00 0.00 C ATOM 307 O THR A 22 6.790 9.727 3.080 1.00 0.00 O ATOM 308 CB THR A 22 4.916 9.807 1.016 1.00 0.00 C ATOM 309 OG1 THR A 22 6.177 9.507 0.399 1.00 0.00 O ATOM 310 CG2 THR A 22 4.861 11.280 1.397 1.00 0.00 C ATOM 0 H THR A 22 3.056 10.143 2.690 1.00 0.00 H new ATOM 0 HA THR A 22 4.652 7.857 1.900 1.00 0.00 H new ATOM 0 HB THR A 22 4.117 9.610 0.301 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.888 9.547 1.072 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.037 11.892 0.512 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.879 11.513 1.810 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.627 11.492 2.143 1.00 0.00 H new ATOM 318 N ASP A 23 5.693 8.251 4.355 1.00 0.00 N ATOM 319 CA ASP A 23 6.726 8.220 5.381 1.00 0.00 C ATOM 320 C ASP A 23 7.795 7.200 5.021 1.00 0.00 C ATOM 321 O ASP A 23 8.986 7.473 5.115 1.00 0.00 O ATOM 322 CB ASP A 23 6.137 7.865 6.749 1.00 0.00 C ATOM 323 CG ASP A 23 5.099 8.858 7.229 1.00 0.00 C ATOM 324 OD1 ASP A 23 5.484 9.915 7.775 1.00 0.00 O ATOM 325 OD2 ASP A 23 3.892 8.568 7.082 1.00 0.00 O ATOM 0 H ASP A 23 4.887 7.656 4.549 1.00 0.00 H new ATOM 0 HA ASP A 23 7.168 9.215 5.435 1.00 0.00 H new ATOM 0 HB2 ASP A 23 5.685 6.874 6.697 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.943 7.810 7.481 1.00 0.00 H new ATOM 330 N ARG A 24 7.358 6.018 4.596 1.00 0.00 N ATOM 331 CA ARG A 24 8.272 4.914 4.318 1.00 0.00 C ATOM 332 C ARG A 24 8.537 4.751 2.826 1.00 0.00 C ATOM 333 O ARG A 24 8.766 3.637 2.355 1.00 0.00 O ATOM 334 CB ARG A 24 7.713 3.607 4.887 1.00 0.00 C ATOM 335 CG ARG A 24 8.220 3.264 6.278 1.00 0.00 C ATOM 336 CD ARG A 24 7.919 4.358 7.291 1.00 0.00 C ATOM 337 NE ARG A 24 6.485 4.514 7.554 1.00 0.00 N ATOM 338 CZ ARG A 24 5.991 4.909 8.730 1.00 0.00 C ATOM 339 NH1 ARG A 24 6.801 5.103 9.764 1.00 0.00 N ATOM 340 NH2 ARG A 24 4.686 5.103 8.875 1.00 0.00 N ATOM 0 H ARG A 24 6.375 5.800 4.436 1.00 0.00 H new ATOM 0 HA ARG A 24 9.220 5.151 4.801 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.625 3.672 4.915 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.966 2.792 4.209 1.00 0.00 H new ATOM 0 HG2 ARG A 24 7.763 2.331 6.608 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.296 3.096 6.238 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.432 4.132 8.226 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.321 5.303 6.927 1.00 0.00 H new ATOM 0 HE ARG A 24 5.830 4.310 6.799 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.804 4.950 9.662 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.420 5.405 10.661 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.057 4.950 8.087 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.312 5.405 9.775 1.00 0.00 H new ATOM 354 N GLY A 25 8.477 5.859 2.088 1.00 0.00 N ATOM 355 CA GLY A 25 8.817 5.855 0.667 1.00 0.00 C ATOM 356 C GLY A 25 8.148 4.740 -0.123 1.00 0.00 C ATOM 357 O GLY A 25 8.761 4.190 -1.064 1.00 0.00 O ATOM 0 H GLY A 25 8.196 6.770 2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.535 6.814 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.898 5.763 0.562 1.00 0.00 H new ATOM 361 N TYR A 26 6.917 4.392 0.291 1.00 0.00 N ATOM 362 CA TYR A 26 6.104 3.391 -0.401 1.00 0.00 C ATOM 363 C TYR A 26 6.086 3.647 -1.906 1.00 0.00 C ATOM 364 O TYR A 26 5.916 4.783 -2.351 1.00 0.00 O ATOM 365 CB TYR A 26 4.671 3.414 0.135 1.00 0.00 C ATOM 366 CG TYR A 26 4.577 3.331 1.642 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.910 2.166 2.315 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.146 4.420 2.388 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.818 2.086 3.690 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.051 4.347 3.761 1.00 0.00 C ATOM 371 CZ TYR A 26 4.387 3.183 4.408 1.00 0.00 C ATOM 372 OH TYR A 26 4.296 3.119 5.779 1.00 0.00 O ATOM 0 H TYR A 26 6.465 4.797 1.111 1.00 0.00 H new ATOM 0 HA TYR A 26 6.548 2.412 -0.217 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.184 4.330 -0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.118 2.581 -0.300 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.247 1.307 1.754 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.881 5.338 1.885 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.081 1.171 4.200 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.713 5.203 4.327 1.00 0.00 H new ATOM 0 HH TYR A 26 3.353 3.090 6.043 1.00 0.00 H new ATOM 382 N THR A 27 6.263 2.581 -2.678 1.00 0.00 N ATOM 383 CA THR A 27 6.357 2.689 -4.124 1.00 0.00 C ATOM 384 C THR A 27 4.974 2.602 -4.764 1.00 0.00 C ATOM 385 O THR A 27 4.599 3.450 -5.572 1.00 0.00 O ATOM 386 CB THR A 27 7.258 1.575 -4.697 1.00 0.00 C ATOM 387 OG1 THR A 27 8.486 1.517 -3.956 1.00 0.00 O ATOM 388 CG2 THR A 27 7.562 1.822 -6.168 1.00 0.00 C ATOM 0 H THR A 27 6.344 1.629 -2.322 1.00 0.00 H new ATOM 0 HA THR A 27 6.797 3.659 -4.356 1.00 0.00 H new ATOM 0 HB THR A 27 6.728 0.627 -4.608 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.055 0.808 -4.321 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.199 1.023 -6.547 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.630 1.843 -6.733 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.075 2.777 -6.278 1.00 0.00 H new ATOM 396 N GLY A 28 4.217 1.582 -4.392 1.00 0.00 N ATOM 397 CA GLY A 28 2.901 1.393 -4.955 1.00 0.00 C ATOM 398 C GLY A 28 1.811 1.455 -3.907 1.00 0.00 C ATOM 399 O GLY A 28 1.801 0.662 -2.966 1.00 0.00 O ATOM 0 H GLY A 28 4.494 0.879 -3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.719 2.157 -5.711 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.860 0.428 -5.461 1.00 0.00 H new ATOM 403 N SER A 29 0.908 2.408 -4.060 1.00 0.00 N ATOM 404 CA SER A 29 -0.245 2.522 -3.186 1.00 0.00 C ATOM 405 C SER A 29 -1.466 1.908 -3.858 1.00 0.00 C ATOM 406 O SER A 29 -2.190 2.581 -4.594 1.00 0.00 O ATOM 407 CB SER A 29 -0.511 3.991 -2.859 1.00 0.00 C ATOM 408 OG SER A 29 0.646 4.621 -2.333 1.00 0.00 O ATOM 0 H SER A 29 0.953 3.120 -4.789 1.00 0.00 H new ATOM 0 HA SER A 29 -0.042 1.986 -2.259 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.834 4.513 -3.760 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.326 4.063 -2.139 1.00 0.00 H new ATOM 0 HG SER A 29 0.446 5.560 -2.135 1.00 0.00 H new ATOM 414 N CYS A 30 -1.684 0.627 -3.619 1.00 0.00 N ATOM 415 CA CYS A 30 -2.789 -0.082 -4.243 1.00 0.00 C ATOM 416 C CYS A 30 -3.993 -0.087 -3.316 1.00 0.00 C ATOM 417 O CYS A 30 -3.841 -0.053 -2.100 1.00 0.00 O ATOM 418 CB CYS A 30 -2.380 -1.520 -4.561 1.00 0.00 C ATOM 419 SG CYS A 30 -0.857 -1.667 -5.551 1.00 0.00 S ATOM 0 H CYS A 30 -1.111 0.056 -2.998 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.052 0.427 -5.170 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.244 -2.062 -3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.195 -2.007 -5.096 1.00 0.00 H new ATOM 424 N ARG A 31 -5.187 -0.118 -3.873 1.00 0.00 N ATOM 425 CA ARG A 31 -6.375 -0.210 -3.047 1.00 0.00 C ATOM 426 C ARG A 31 -6.646 -1.662 -2.704 1.00 0.00 C ATOM 427 O ARG A 31 -7.195 -2.412 -3.510 1.00 0.00 O ATOM 428 CB ARG A 31 -7.597 0.397 -3.739 1.00 0.00 C ATOM 429 CG ARG A 31 -8.323 1.437 -2.894 1.00 0.00 C ATOM 430 CD ARG A 31 -8.677 0.915 -1.502 1.00 0.00 C ATOM 431 NE ARG A 31 -9.647 -0.186 -1.533 1.00 0.00 N ATOM 432 CZ ARG A 31 -10.965 -0.009 -1.545 1.00 0.00 C ATOM 433 NH1 ARG A 31 -11.474 1.219 -1.463 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.773 -1.057 -1.625 1.00 0.00 N ATOM 0 H ARG A 31 -5.360 -0.082 -4.878 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.194 0.360 -2.135 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.282 0.857 -4.676 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.293 -0.402 -3.995 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.697 2.324 -2.798 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.235 1.745 -3.406 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.768 0.577 -1.004 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.082 1.732 -0.905 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.290 -1.141 -1.546 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.853 2.025 -1.391 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.485 1.354 -1.472 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.384 -1.998 -1.677 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.784 -0.922 -1.634 1.00 0.00 H new ATOM 448 N TYR A 32 -6.240 -2.060 -1.510 1.00 0.00 N ATOM 449 CA TYR A 32 -6.485 -3.406 -1.040 1.00 0.00 C ATOM 450 C TYR A 32 -7.916 -3.488 -0.532 1.00 0.00 C ATOM 451 O TYR A 32 -8.522 -2.452 -0.254 1.00 0.00 O ATOM 452 CB TYR A 32 -5.487 -3.784 0.064 1.00 0.00 C ATOM 453 CG TYR A 32 -5.417 -5.271 0.336 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.648 -6.104 -0.467 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.126 -5.842 1.384 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.594 -7.465 -0.235 1.00 0.00 C ATOM 457 CE2 TYR A 32 -6.073 -7.200 1.625 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.307 -8.007 0.812 1.00 0.00 C ATOM 459 OH TYR A 32 -5.264 -9.363 1.040 1.00 0.00 O ATOM 0 H TYR A 32 -5.738 -1.466 -0.850 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.348 -4.114 -1.858 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.496 -3.428 -0.217 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.763 -3.268 0.984 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.084 -5.681 -1.285 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.729 -5.213 2.022 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.996 -8.101 -0.871 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.629 -7.628 2.446 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.821 -9.582 1.816 1.00 0.00 H new ATOM 469 N PHE A 33 -8.446 -4.694 -0.416 1.00 0.00 N ATOM 470 CA PHE A 33 -9.862 -4.901 -0.116 1.00 0.00 C ATOM 471 C PHE A 33 -10.342 -4.059 1.071 1.00 0.00 C ATOM 472 O PHE A 33 -11.451 -3.520 1.049 1.00 0.00 O ATOM 473 CB PHE A 33 -10.125 -6.384 0.151 1.00 0.00 C ATOM 474 CG PHE A 33 -9.589 -7.289 -0.926 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.147 -7.291 -2.193 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.519 -8.130 -0.669 1.00 0.00 C ATOM 477 CE1 PHE A 33 -9.648 -8.115 -3.183 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.016 -8.955 -1.655 1.00 0.00 C ATOM 479 CZ PHE A 33 -8.582 -8.947 -2.915 1.00 0.00 C ATOM 0 H PHE A 33 -7.914 -5.557 -0.526 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.429 -4.575 -0.988 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.674 -6.660 1.104 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.199 -6.543 0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -10.982 -6.641 -2.410 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -8.073 -8.141 0.314 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -10.093 -8.107 -4.167 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.181 -9.606 -1.441 1.00 0.00 H new ATOM 0 HZ PHE A 33 -8.190 -9.591 -3.688 1.00 0.00 H new ATOM 489 N LEU A 34 -9.505 -3.922 2.096 1.00 0.00 N ATOM 490 CA LEU A 34 -9.919 -3.226 3.309 1.00 0.00 C ATOM 491 C LEU A 34 -9.146 -1.930 3.530 1.00 0.00 C ATOM 492 O LEU A 34 -9.243 -1.331 4.600 1.00 0.00 O ATOM 493 CB LEU A 34 -9.763 -4.116 4.550 1.00 0.00 C ATOM 494 CG LEU A 34 -10.621 -5.385 4.585 1.00 0.00 C ATOM 495 CD1 LEU A 34 -12.060 -5.081 4.188 1.00 0.00 C ATOM 496 CD2 LEU A 34 -10.025 -6.457 3.694 1.00 0.00 C ATOM 0 H LEU A 34 -8.549 -4.278 2.111 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.972 -2.982 3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.716 -4.408 4.633 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.998 -3.519 5.431 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.631 -5.761 5.608 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.648 -5.998 4.221 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.483 -4.354 4.881 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -12.080 -4.673 3.177 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.649 -7.350 3.732 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.977 -6.092 2.668 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.021 -6.701 4.040 1.00 0.00 H new ATOM 508 N GLY A 35 -8.380 -1.483 2.547 1.00 0.00 N ATOM 509 CA GLY A 35 -7.675 -0.234 2.733 1.00 0.00 C ATOM 510 C GLY A 35 -6.568 0.019 1.731 1.00 0.00 C ATOM 511 O GLY A 35 -6.655 -0.380 0.575 1.00 0.00 O ATOM 0 H GLY A 35 -8.236 -1.946 1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.392 0.585 2.677 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.250 -0.218 3.737 1.00 0.00 H new ATOM 515 N THR A 36 -5.522 0.675 2.193 1.00 0.00 N ATOM 516 CA THR A 36 -4.475 1.172 1.322 1.00 0.00 C ATOM 517 C THR A 36 -3.224 0.304 1.403 1.00 0.00 C ATOM 518 O THR A 36 -2.508 0.320 2.399 1.00 0.00 O ATOM 519 CB THR A 36 -4.125 2.614 1.710 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.316 3.277 2.166 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.536 3.370 0.527 1.00 0.00 C ATOM 0 H THR A 36 -5.374 0.878 3.181 1.00 0.00 H new ATOM 0 HA THR A 36 -4.844 1.140 0.297 1.00 0.00 H new ATOM 0 HB THR A 36 -3.379 2.594 2.504 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.239 4.239 1.998 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.297 4.390 0.829 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.628 2.869 0.190 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.261 3.394 -0.287 1.00 0.00 H new ATOM 529 N CYS A 37 -2.978 -0.448 0.348 1.00 0.00 N ATOM 530 CA CYS A 37 -1.823 -1.325 0.266 1.00 0.00 C ATOM 531 C CYS A 37 -0.587 -0.516 -0.103 1.00 0.00 C ATOM 532 O CYS A 37 -0.331 -0.256 -1.278 1.00 0.00 O ATOM 533 CB CYS A 37 -2.085 -2.419 -0.777 1.00 0.00 C ATOM 534 SG CYS A 37 -0.749 -3.646 -0.976 1.00 0.00 S ATOM 0 H CYS A 37 -3.574 -0.469 -0.479 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.651 -1.797 1.234 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.001 -2.945 -0.505 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.265 -1.943 -1.741 1.00 0.00 H new ATOM 539 N CYS A 38 0.154 -0.098 0.908 1.00 0.00 N ATOM 540 CA CYS A 38 1.340 0.715 0.703 1.00 0.00 C ATOM 541 C CYS A 38 2.573 -0.178 0.574 1.00 0.00 C ATOM 542 O CYS A 38 3.095 -0.693 1.568 1.00 0.00 O ATOM 543 CB CYS A 38 1.500 1.697 1.865 1.00 0.00 C ATOM 544 SG CYS A 38 0.122 2.881 2.032 1.00 0.00 S ATOM 0 H CYS A 38 -0.046 -0.310 1.885 1.00 0.00 H new ATOM 0 HA CYS A 38 1.232 1.283 -0.221 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.595 1.133 2.793 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.429 2.252 1.733 1.00 0.00 H new ATOM 549 N THR A 39 3.038 -0.356 -0.658 1.00 0.00 N ATOM 550 CA THR A 39 4.095 -1.315 -0.940 1.00 0.00 C ATOM 551 C THR A 39 5.366 -0.654 -1.475 1.00 0.00 C ATOM 552 O THR A 39 5.387 -0.125 -2.583 1.00 0.00 O ATOM 553 CB THR A 39 3.614 -2.366 -1.961 1.00 0.00 C ATOM 554 OG1 THR A 39 3.189 -1.726 -3.168 1.00 0.00 O ATOM 555 CG2 THR A 39 2.468 -3.179 -1.397 1.00 0.00 C ATOM 0 H THR A 39 2.699 0.152 -1.475 1.00 0.00 H new ATOM 0 HA THR A 39 4.336 -1.791 0.010 1.00 0.00 H new ATOM 0 HB THR A 39 4.449 -3.032 -2.176 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.593 -0.980 -2.950 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.145 -3.914 -2.135 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.796 -3.692 -0.493 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.636 -2.517 -1.156 1.00 0.00 H new ATOM 563 N PRO A 40 6.435 -0.621 -0.675 1.00 0.00 N ATOM 564 CA PRO A 40 7.763 -0.313 -1.165 1.00 0.00 C ATOM 565 C PRO A 40 8.538 -1.585 -1.533 1.00 0.00 C ATOM 566 O PRO A 40 8.610 -1.972 -2.700 1.00 0.00 O ATOM 567 CB PRO A 40 8.416 0.408 0.023 1.00 0.00 C ATOM 568 CG PRO A 40 7.570 0.088 1.229 1.00 0.00 C ATOM 569 CD PRO A 40 6.436 -0.803 0.774 1.00 0.00 C ATOM 0 HA PRO A 40 7.749 0.285 -2.076 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.442 0.070 0.167 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.456 1.484 -0.149 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.166 -0.412 1.992 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.181 1.003 1.677 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.605 -1.844 1.050 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.486 -0.506 1.219 1.00 0.00 H new ATOM 577 N ALA A 41 9.039 -2.264 -0.508 1.00 0.00 N ATOM 578 CA ALA A 41 9.831 -3.475 -0.652 1.00 0.00 C ATOM 579 C ALA A 41 10.182 -3.995 0.738 1.00 0.00 C ATOM 580 O ALA A 41 11.248 -4.567 0.960 1.00 0.00 O ATOM 581 CB ALA A 41 11.095 -3.211 -1.459 1.00 0.00 C ATOM 0 H ALA A 41 8.903 -1.982 0.463 1.00 0.00 H new ATOM 0 HA ALA A 41 9.251 -4.223 -1.192 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.668 -4.134 -1.551 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.824 -2.852 -2.452 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.699 -2.458 -0.953 1.00 0.00 H new ATOM 587 N ASP A 42 9.259 -3.793 1.667 1.00 0.00 N ATOM 588 CA ASP A 42 9.507 -4.083 3.068 1.00 0.00 C ATOM 589 C ASP A 42 9.121 -5.517 3.389 1.00 0.00 C ATOM 590 O ASP A 42 10.019 -6.309 3.738 1.00 0.00 O ATOM 591 CB ASP A 42 8.736 -3.116 3.963 1.00 0.00 C ATOM 592 CG ASP A 42 9.093 -3.280 5.427 1.00 0.00 C ATOM 593 OD1 ASP A 42 10.087 -2.669 5.873 1.00 0.00 O ATOM 594 OD2 ASP A 42 8.383 -4.015 6.144 1.00 0.00 O ATOM 595 OXT ASP A 42 7.929 -5.858 3.251 1.00 0.00 O ATOM 0 H ASP A 42 8.327 -3.427 1.472 1.00 0.00 H new ATOM 0 HA ASP A 42 10.572 -3.956 3.260 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.945 -2.092 3.653 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.666 -3.277 3.832 1.00 0.00 H new TER 600 ASP A 42