USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=14 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+ -128:sc= 0.0566 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 124:sc= 1.03 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc=-0.00654 X(o=-0.0065,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 131:sc= 0.106 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 USER MOD Single : A 26 TYR OH : rot 180:sc= 0.0441 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -86:sc= 0.117 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -157:sc= 0.688 USER MOD Single : A 39 THR OG1 : rot -134:sc= 0.138 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.451 -7.521 10.022 1.00 0.00 N ATOM 2 CA GLY A 1 2.182 -6.755 10.032 1.00 0.00 C ATOM 3 C GLY A 1 1.251 -7.188 8.922 1.00 0.00 C ATOM 4 O GLY A 1 1.370 -8.300 8.403 1.00 0.00 O ATOM 0 H1 GLY A 1 3.626 -7.915 10.968 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.384 -8.296 9.331 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.235 -6.890 9.759 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.686 -6.887 10.994 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.399 -5.692 9.929 1.00 0.00 H new ATOM 10 N THR A 2 0.333 -6.307 8.544 1.00 0.00 N ATOM 11 CA THR A 2 -0.614 -6.592 7.479 1.00 0.00 C ATOM 12 C THR A 2 0.040 -6.400 6.111 1.00 0.00 C ATOM 13 O THR A 2 -0.200 -5.412 5.420 1.00 0.00 O ATOM 14 CB THR A 2 -1.859 -5.689 7.609 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.460 -4.343 7.916 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.790 -6.202 8.696 1.00 0.00 C ATOM 0 H THR A 2 0.226 -5.384 8.964 1.00 0.00 H new ATOM 0 HA THR A 2 -0.927 -7.632 7.569 1.00 0.00 H new ATOM 0 HB THR A 2 -2.391 -5.705 6.658 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.823 -3.732 7.241 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.660 -5.549 8.768 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.115 -7.213 8.450 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.264 -6.213 9.651 1.00 0.00 H new ATOM 24 N ALA A 3 0.873 -7.360 5.729 1.00 0.00 N ATOM 25 CA ALA A 3 1.665 -7.254 4.515 1.00 0.00 C ATOM 26 C ALA A 3 0.837 -7.545 3.271 1.00 0.00 C ATOM 27 O ALA A 3 -0.020 -8.429 3.272 1.00 0.00 O ATOM 28 CB ALA A 3 2.860 -8.189 4.587 1.00 0.00 C ATOM 0 H ALA A 3 1.016 -8.226 6.248 1.00 0.00 H new ATOM 0 HA ALA A 3 2.018 -6.226 4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.446 -8.101 3.672 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.480 -7.922 5.443 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.512 -9.216 4.698 1.00 0.00 H new ATOM 34 N CYS A 4 1.104 -6.793 2.215 1.00 0.00 N ATOM 35 CA CYS A 4 0.442 -6.988 0.933 1.00 0.00 C ATOM 36 C CYS A 4 1.453 -6.799 -0.197 1.00 0.00 C ATOM 37 O CYS A 4 2.559 -6.298 0.031 1.00 0.00 O ATOM 38 CB CYS A 4 -0.729 -6.010 0.783 1.00 0.00 C ATOM 39 SG CYS A 4 -0.254 -4.254 0.872 1.00 0.00 S ATOM 0 H CYS A 4 1.783 -6.032 2.221 1.00 0.00 H new ATOM 0 HA CYS A 4 0.043 -8.001 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.220 -6.194 -0.172 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.462 -6.216 1.563 1.00 0.00 H new ATOM 44 N SER A 5 1.094 -7.212 -1.406 1.00 0.00 N ATOM 45 CA SER A 5 2.015 -7.136 -2.532 1.00 0.00 C ATOM 46 C SER A 5 1.374 -6.472 -3.749 1.00 0.00 C ATOM 47 O SER A 5 0.203 -6.702 -4.054 1.00 0.00 O ATOM 48 CB SER A 5 2.487 -8.542 -2.900 1.00 0.00 C ATOM 49 OG SER A 5 2.940 -9.240 -1.749 1.00 0.00 O ATOM 0 H SER A 5 0.178 -7.600 -1.631 1.00 0.00 H new ATOM 0 HA SER A 5 2.864 -6.522 -2.230 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.671 -9.093 -3.367 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.291 -8.480 -3.633 1.00 0.00 H new ATOM 0 HG SER A 5 3.236 -10.138 -2.006 1.00 0.00 H new ATOM 55 N CYS A 6 2.156 -5.649 -4.429 1.00 0.00 N ATOM 56 CA CYS A 6 1.749 -5.038 -5.685 1.00 0.00 C ATOM 57 C CYS A 6 2.755 -5.390 -6.774 1.00 0.00 C ATOM 58 O CYS A 6 3.643 -4.594 -7.094 1.00 0.00 O ATOM 59 CB CYS A 6 1.644 -3.513 -5.548 1.00 0.00 C ATOM 60 SG CYS A 6 0.301 -2.937 -4.454 1.00 0.00 S ATOM 0 H CYS A 6 3.093 -5.385 -4.125 1.00 0.00 H new ATOM 0 HA CYS A 6 0.766 -5.425 -5.953 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.592 -3.130 -5.170 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.498 -3.082 -6.538 1.00 0.00 H new ATOM 65 N GLY A 7 2.632 -6.601 -7.311 1.00 0.00 N ATOM 66 CA GLY A 7 3.525 -7.056 -8.360 1.00 0.00 C ATOM 67 C GLY A 7 4.952 -7.225 -7.880 1.00 0.00 C ATOM 68 O GLY A 7 5.318 -8.269 -7.338 1.00 0.00 O ATOM 0 H GLY A 7 1.923 -7.280 -7.034 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.163 -8.006 -8.753 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.505 -6.342 -9.184 1.00 0.00 H new ATOM 72 N ASN A 8 5.754 -6.189 -8.074 1.00 0.00 N ATOM 73 CA ASN A 8 7.147 -6.207 -7.654 1.00 0.00 C ATOM 74 C ASN A 8 7.300 -5.562 -6.282 1.00 0.00 C ATOM 75 O ASN A 8 8.207 -5.902 -5.519 1.00 0.00 O ATOM 76 CB ASN A 8 8.016 -5.477 -8.685 1.00 0.00 C ATOM 77 CG ASN A 8 9.492 -5.482 -8.321 1.00 0.00 C ATOM 78 OD1 ASN A 8 10.215 -6.430 -8.637 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.953 -4.423 -7.670 1.00 0.00 N ATOM 0 H ASN A 8 5.462 -5.321 -8.522 1.00 0.00 H new ATOM 0 HA ASN A 8 7.477 -7.244 -7.585 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.885 -5.946 -9.660 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.673 -4.447 -8.778 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.939 -4.372 -7.412 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.322 -3.659 -7.427 1.00 0.00 H new ATOM 86 N SER A 9 6.399 -4.643 -5.964 1.00 0.00 N ATOM 87 CA SER A 9 6.461 -3.922 -4.705 1.00 0.00 C ATOM 88 C SER A 9 5.796 -4.732 -3.595 1.00 0.00 C ATOM 89 O SER A 9 4.778 -5.387 -3.818 1.00 0.00 O ATOM 90 CB SER A 9 5.781 -2.561 -4.852 1.00 0.00 C ATOM 91 OG SER A 9 6.332 -1.835 -5.941 1.00 0.00 O ATOM 0 H SER A 9 5.616 -4.380 -6.563 1.00 0.00 H new ATOM 0 HA SER A 9 7.506 -3.767 -4.438 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.711 -2.699 -5.006 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.899 -1.989 -3.931 1.00 0.00 H new ATOM 0 HG SER A 9 5.881 -0.968 -6.018 1.00 0.00 H new ATOM 97 N LYS A 10 6.383 -4.700 -2.409 1.00 0.00 N ATOM 98 CA LYS A 10 5.855 -5.441 -1.267 1.00 0.00 C ATOM 99 C LYS A 10 5.893 -4.570 -0.021 1.00 0.00 C ATOM 100 O LYS A 10 6.897 -3.907 0.239 1.00 0.00 O ATOM 101 CB LYS A 10 6.663 -6.724 -1.038 1.00 0.00 C ATOM 102 CG LYS A 10 6.538 -7.743 -2.162 1.00 0.00 C ATOM 103 CD LYS A 10 7.502 -8.905 -1.978 1.00 0.00 C ATOM 104 CE LYS A 10 8.946 -8.441 -2.068 1.00 0.00 C ATOM 105 NZ LYS A 10 9.903 -9.556 -1.860 1.00 0.00 N ATOM 0 H LYS A 10 7.229 -4.167 -2.209 1.00 0.00 H new ATOM 0 HA LYS A 10 4.822 -5.716 -1.478 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.714 -6.462 -0.914 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.337 -7.185 -0.106 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.516 -8.120 -2.199 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.733 -7.256 -3.118 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.328 -9.375 -1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.312 -9.662 -2.739 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.122 -7.990 -3.045 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.125 -7.666 -1.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.876 -9.196 -1.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.754 -9.970 -0.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.751 -10.284 -2.587 1.00 0.00 H new ATOM 119 N GLY A 11 4.804 -4.555 0.736 1.00 0.00 N ATOM 120 CA GLY A 11 4.743 -3.722 1.919 1.00 0.00 C ATOM 121 C GLY A 11 3.566 -4.044 2.807 1.00 0.00 C ATOM 122 O GLY A 11 3.250 -5.212 3.023 1.00 0.00 O ATOM 0 H GLY A 11 3.964 -5.104 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.664 -3.842 2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.688 -2.676 1.618 1.00 0.00 H new ATOM 126 N ILE A 12 2.901 -3.005 3.298 1.00 0.00 N ATOM 127 CA ILE A 12 1.856 -3.150 4.304 1.00 0.00 C ATOM 128 C ILE A 12 0.585 -2.432 3.856 1.00 0.00 C ATOM 129 O ILE A 12 0.649 -1.322 3.323 1.00 0.00 O ATOM 130 CB ILE A 12 2.311 -2.560 5.667 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.668 -3.133 6.096 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.268 -2.812 6.745 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.695 -4.638 6.249 1.00 0.00 C ATOM 0 H ILE A 12 3.070 -2.041 3.011 1.00 0.00 H new ATOM 0 HA ILE A 12 1.657 -4.215 4.423 1.00 0.00 H new ATOM 0 HB ILE A 12 2.421 -1.483 5.537 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.419 -2.842 5.362 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.956 -2.679 7.044 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.611 -2.389 7.689 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.327 -2.343 6.458 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.117 -3.885 6.862 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.692 -4.955 6.554 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.971 -4.940 7.006 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.441 -5.105 5.297 1.00 0.00 H new ATOM 145 N TYR A 13 -0.569 -3.057 4.056 1.00 0.00 N ATOM 146 CA TYR A 13 -1.824 -2.406 3.728 1.00 0.00 C ATOM 147 C TYR A 13 -2.461 -1.838 4.986 1.00 0.00 C ATOM 148 O TYR A 13 -2.442 -2.461 6.053 1.00 0.00 O ATOM 149 CB TYR A 13 -2.799 -3.343 2.984 1.00 0.00 C ATOM 150 CG TYR A 13 -3.632 -4.262 3.857 1.00 0.00 C ATOM 151 CD1 TYR A 13 -3.155 -5.506 4.248 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.911 -3.889 4.271 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.922 -6.351 5.030 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.677 -4.730 5.053 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.181 -5.958 5.430 1.00 0.00 C ATOM 156 OH TYR A 13 -5.948 -6.797 6.208 1.00 0.00 O ATOM 0 H TYR A 13 -0.659 -3.999 4.438 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.601 -1.588 3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.474 -2.732 2.386 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.224 -3.956 2.290 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.169 -5.819 3.937 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.307 -2.929 3.976 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.536 -7.315 5.326 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.664 -4.425 5.369 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.301 -6.300 6.975 1.00 0.00 H new ATOM 166 N TRP A 14 -2.998 -0.645 4.847 1.00 0.00 N ATOM 167 CA TRP A 14 -3.629 0.065 5.937 1.00 0.00 C ATOM 168 C TRP A 14 -5.136 -0.039 5.814 1.00 0.00 C ATOM 169 O TRP A 14 -5.658 -0.257 4.722 1.00 0.00 O ATOM 170 CB TRP A 14 -3.209 1.533 5.907 1.00 0.00 C ATOM 171 CG TRP A 14 -1.769 1.762 6.247 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.674 1.343 5.546 1.00 0.00 C ATOM 173 CD2 TRP A 14 -1.272 2.485 7.374 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.476 1.753 6.181 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.134 2.458 7.305 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.884 3.150 8.436 1.00 0.00 C ATOM 177 CZ2 TRP A 14 0.937 3.071 8.262 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -1.088 3.762 9.386 1.00 0.00 C ATOM 179 CH2 TRP A 14 0.310 3.718 9.292 1.00 0.00 C ATOM 0 H TRP A 14 -3.008 -0.136 3.963 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.316 -0.379 6.882 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.406 1.936 4.914 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.830 2.092 6.607 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.706 0.774 4.629 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.427 1.563 5.866 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.961 3.186 8.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.014 3.037 8.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -1.550 4.282 10.213 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.906 4.206 10.050 1.00 0.00 H new ATOM 190 N PHE A 15 -5.829 0.119 6.925 1.00 0.00 N ATOM 191 CA PHE A 15 -7.278 0.022 6.934 1.00 0.00 C ATOM 192 C PHE A 15 -7.913 1.384 6.687 1.00 0.00 C ATOM 193 O PHE A 15 -7.802 2.284 7.519 1.00 0.00 O ATOM 194 CB PHE A 15 -7.774 -0.554 8.262 1.00 0.00 C ATOM 195 CG PHE A 15 -7.344 -1.975 8.502 1.00 0.00 C ATOM 196 CD1 PHE A 15 -8.053 -3.027 7.946 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.228 -2.260 9.275 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.665 -4.337 8.162 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.835 -3.567 9.495 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.552 -4.607 8.933 1.00 0.00 C ATOM 0 H PHE A 15 -5.412 0.315 7.835 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.573 -0.651 6.129 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.408 0.070 9.078 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.863 -0.504 8.286 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.920 -2.822 7.336 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.659 -1.451 9.710 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.232 -5.147 7.728 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.969 -3.775 10.105 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.242 -5.629 9.097 1.00 0.00 H new ATOM 210 N TYR A 16 -8.551 1.513 5.525 1.00 0.00 N ATOM 211 CA TYR A 16 -9.292 2.718 5.135 1.00 0.00 C ATOM 212 C TYR A 16 -8.491 4.006 5.332 1.00 0.00 C ATOM 213 O TYR A 16 -8.685 4.731 6.335 1.00 0.00 O ATOM 214 CB TYR A 16 -10.624 2.796 5.888 1.00 0.00 C ATOM 215 CG TYR A 16 -11.617 1.751 5.436 1.00 0.00 C ATOM 216 CD1 TYR A 16 -12.219 1.844 4.189 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.945 0.669 6.243 1.00 0.00 C ATOM 218 CE1 TYR A 16 -13.119 0.892 3.756 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.846 -0.291 5.819 1.00 0.00 C ATOM 220 CZ TYR A 16 -13.431 -0.174 4.574 1.00 0.00 C ATOM 221 OH TYR A 16 -14.333 -1.127 4.147 1.00 0.00 O ATOM 0 H TYR A 16 -8.570 0.778 4.818 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.484 2.631 4.066 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.440 2.677 6.956 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.057 3.786 5.748 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.978 2.677 3.545 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.489 0.576 7.218 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.577 0.981 2.782 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -13.090 -1.127 6.458 1.00 0.00 H new ATOM 0 HH TYR A 16 -14.440 -1.810 4.841 1.00 0.00 H new ATOM 231 N ARG A 17 -7.600 4.290 4.366 1.00 0.00 N ATOM 232 CA ARG A 17 -6.808 5.510 4.391 1.00 0.00 C ATOM 233 C ARG A 17 -6.982 6.260 3.074 1.00 0.00 C ATOM 234 O ARG A 17 -6.547 5.787 2.025 1.00 0.00 O ATOM 235 CB ARG A 17 -5.326 5.190 4.615 1.00 0.00 C ATOM 236 CG ARG A 17 -5.070 4.272 5.798 1.00 0.00 C ATOM 237 CD ARG A 17 -5.458 4.914 7.121 1.00 0.00 C ATOM 238 NE ARG A 17 -5.592 3.919 8.181 1.00 0.00 N ATOM 239 CZ ARG A 17 -5.082 4.037 9.404 1.00 0.00 C ATOM 240 NH1 ARG A 17 -4.370 5.109 9.741 1.00 0.00 N ATOM 241 NH2 ARG A 17 -5.285 3.070 10.292 1.00 0.00 N ATOM 0 H ARG A 17 -7.418 3.686 3.564 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.154 6.134 5.215 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.923 4.727 3.714 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.781 6.122 4.765 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.633 3.348 5.666 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.014 4.002 5.824 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.705 5.649 7.404 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.399 5.451 7.004 1.00 0.00 H new ATOM 0 HE ARG A 17 -6.116 3.070 7.968 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.211 5.850 9.059 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.983 5.189 10.681 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.828 2.246 10.034 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.898 3.151 11.232 1.00 0.00 H new ATOM 255 N PRO A 18 -7.613 7.445 3.116 1.00 0.00 N ATOM 256 CA PRO A 18 -7.892 8.255 1.916 1.00 0.00 C ATOM 257 C PRO A 18 -6.621 8.662 1.164 1.00 0.00 C ATOM 258 O PRO A 18 -6.691 9.144 0.012 1.00 0.00 O ATOM 259 CB PRO A 18 -8.601 9.494 2.474 1.00 0.00 C ATOM 260 CG PRO A 18 -9.108 9.082 3.814 1.00 0.00 C ATOM 261 CD PRO A 18 -8.117 8.086 4.339 1.00 0.00 C ATOM 0 HA PRO A 18 -8.482 7.699 1.188 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.915 10.338 2.554 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.417 9.808 1.823 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.191 9.940 4.481 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.102 8.641 3.737 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.317 8.570 4.900 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.586 7.365 5.009 1.00 0.00 H new ATOM 269 N SER A 19 -5.469 8.464 1.822 1.00 0.00 N ATOM 270 CA SER A 19 -4.177 8.748 1.230 1.00 0.00 C ATOM 271 C SER A 19 -3.137 7.783 1.788 1.00 0.00 C ATOM 272 O SER A 19 -3.275 7.311 2.918 1.00 0.00 O ATOM 273 CB SER A 19 -3.780 10.204 1.507 1.00 0.00 C ATOM 274 OG SER A 19 -3.982 10.538 2.871 1.00 0.00 O ATOM 0 H SER A 19 -5.419 8.104 2.775 1.00 0.00 H new ATOM 0 HA SER A 19 -4.233 8.612 0.150 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.733 10.355 1.244 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.367 10.871 0.875 1.00 0.00 H new ATOM 0 HG SER A 19 -3.720 11.470 3.022 1.00 0.00 H new ATOM 280 N CYS A 20 -2.129 7.462 0.989 1.00 0.00 N ATOM 281 CA CYS A 20 -1.061 6.574 1.433 1.00 0.00 C ATOM 282 C CYS A 20 -0.023 7.361 2.224 1.00 0.00 C ATOM 283 O CYS A 20 0.631 8.256 1.685 1.00 0.00 O ATOM 284 CB CYS A 20 -0.404 5.877 0.239 1.00 0.00 C ATOM 285 SG CYS A 20 0.955 4.740 0.683 1.00 0.00 S ATOM 0 H CYS A 20 -2.027 7.801 0.033 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.492 5.809 2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.166 5.318 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.019 6.636 -0.442 1.00 0.00 H new ATOM 290 N PRO A 21 0.123 7.048 3.521 1.00 0.00 N ATOM 291 CA PRO A 21 1.051 7.753 4.407 1.00 0.00 C ATOM 292 C PRO A 21 2.503 7.548 3.993 1.00 0.00 C ATOM 293 O PRO A 21 2.940 6.420 3.756 1.00 0.00 O ATOM 294 CB PRO A 21 0.793 7.131 5.787 1.00 0.00 C ATOM 295 CG PRO A 21 -0.507 6.405 5.661 1.00 0.00 C ATOM 296 CD PRO A 21 -0.602 5.980 4.226 1.00 0.00 C ATOM 0 HA PRO A 21 0.892 8.831 4.384 1.00 0.00 H new ATOM 0 HB2 PRO A 21 1.597 6.450 6.067 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.741 7.898 6.560 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -0.539 5.543 6.327 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.343 7.050 5.934 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -0.145 5.004 4.062 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.637 5.907 3.894 1.00 0.00 H new ATOM 304 N THR A 22 3.249 8.637 3.914 1.00 0.00 N ATOM 305 CA THR A 22 4.648 8.586 3.544 1.00 0.00 C ATOM 306 C THR A 22 5.501 8.158 4.742 1.00 0.00 C ATOM 307 O THR A 22 6.436 8.852 5.142 1.00 0.00 O ATOM 308 CB THR A 22 5.107 9.963 3.039 1.00 0.00 C ATOM 309 OG1 THR A 22 4.053 10.581 2.284 1.00 0.00 O ATOM 310 CG2 THR A 22 6.331 9.829 2.158 1.00 0.00 C ATOM 0 H THR A 22 2.901 9.577 4.104 1.00 0.00 H new ATOM 0 HA THR A 22 4.772 7.853 2.747 1.00 0.00 H new ATOM 0 HB THR A 22 5.356 10.578 3.904 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.350 11.459 1.966 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.639 10.815 1.811 1.00 0.00 H new ATOM 0 HG22 THR A 22 7.142 9.375 2.728 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.094 9.200 1.300 1.00 0.00 H new ATOM 318 N ASP A 23 5.164 7.005 5.310 1.00 0.00 N ATOM 319 CA ASP A 23 5.835 6.508 6.502 1.00 0.00 C ATOM 320 C ASP A 23 7.089 5.719 6.129 1.00 0.00 C ATOM 321 O ASP A 23 8.208 6.161 6.386 1.00 0.00 O ATOM 322 CB ASP A 23 4.876 5.641 7.323 1.00 0.00 C ATOM 323 CG ASP A 23 5.479 5.187 8.634 1.00 0.00 C ATOM 324 OD1 ASP A 23 5.395 5.944 9.627 1.00 0.00 O ATOM 325 OD2 ASP A 23 6.035 4.074 8.680 1.00 0.00 O ATOM 0 H ASP A 23 4.425 6.395 4.960 1.00 0.00 H new ATOM 0 HA ASP A 23 6.141 7.360 7.108 1.00 0.00 H new ATOM 0 HB2 ASP A 23 3.964 6.204 7.522 1.00 0.00 H new ATOM 0 HB3 ASP A 23 4.590 4.767 6.737 1.00 0.00 H new ATOM 330 N ARG A 24 6.901 4.565 5.492 1.00 0.00 N ATOM 331 CA ARG A 24 8.032 3.734 5.074 1.00 0.00 C ATOM 332 C ARG A 24 8.526 4.130 3.691 1.00 0.00 C ATOM 333 O ARG A 24 9.149 3.326 3.006 1.00 0.00 O ATOM 334 CB ARG A 24 7.663 2.249 5.018 1.00 0.00 C ATOM 335 CG ARG A 24 7.434 1.573 6.355 1.00 0.00 C ATOM 336 CD ARG A 24 7.469 0.063 6.170 1.00 0.00 C ATOM 337 NE ARG A 24 6.940 -0.674 7.313 1.00 0.00 N ATOM 338 CZ ARG A 24 7.067 -1.996 7.460 1.00 0.00 C ATOM 339 NH1 ARG A 24 7.795 -2.691 6.596 1.00 0.00 N ATOM 340 NH2 ARG A 24 6.496 -2.616 8.485 1.00 0.00 N ATOM 0 H ARG A 24 5.985 4.185 5.255 1.00 0.00 H new ATOM 0 HA ARG A 24 8.810 3.894 5.820 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.759 2.142 4.419 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.457 1.717 4.495 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.200 1.881 7.067 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.473 1.878 6.769 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.896 -0.200 5.281 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.498 -0.250 5.990 1.00 0.00 H new ATOM 0 HE ARG A 24 6.447 -0.152 8.038 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.257 -2.216 5.820 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.893 -3.700 6.707 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.956 -2.083 9.167 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.597 -3.625 8.591 1.00 0.00 H new ATOM 354 N GLY A 25 8.221 5.346 3.265 1.00 0.00 N ATOM 355 CA GLY A 25 8.619 5.782 1.935 1.00 0.00 C ATOM 356 C GLY A 25 8.110 4.843 0.855 1.00 0.00 C ATOM 357 O GLY A 25 8.778 4.655 -0.182 1.00 0.00 O ATOM 0 H GLY A 25 7.708 6.039 3.810 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.237 6.786 1.753 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.706 5.840 1.882 1.00 0.00 H new ATOM 361 N TYR A 26 6.954 4.217 1.155 1.00 0.00 N ATOM 362 CA TYR A 26 6.248 3.323 0.230 1.00 0.00 C ATOM 363 C TYR A 26 6.309 3.827 -1.212 1.00 0.00 C ATOM 364 O TYR A 26 6.144 5.021 -1.470 1.00 0.00 O ATOM 365 CB TYR A 26 4.779 3.206 0.631 1.00 0.00 C ATOM 366 CG TYR A 26 4.528 2.798 2.071 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.795 1.511 2.512 1.00 0.00 C ATOM 368 CD2 TYR A 26 3.990 3.701 2.979 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.533 1.131 3.817 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.718 3.329 4.283 1.00 0.00 C ATOM 371 CZ TYR A 26 3.992 2.044 4.698 1.00 0.00 C ATOM 372 OH TYR A 26 3.706 1.671 5.991 1.00 0.00 O ATOM 0 H TYR A 26 6.485 4.322 2.055 1.00 0.00 H new ATOM 0 HA TYR A 26 6.744 2.354 0.287 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.294 4.166 0.453 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.298 2.479 -0.024 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.215 0.792 1.825 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.780 4.712 2.661 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.751 0.125 4.144 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.293 4.043 4.973 1.00 0.00 H new ATOM 0 HH TYR A 26 3.331 2.435 6.477 1.00 0.00 H new ATOM 382 N THR A 27 6.513 2.904 -2.144 1.00 0.00 N ATOM 383 CA THR A 27 6.653 3.249 -3.549 1.00 0.00 C ATOM 384 C THR A 27 5.329 3.063 -4.293 1.00 0.00 C ATOM 385 O THR A 27 4.877 3.950 -5.015 1.00 0.00 O ATOM 386 CB THR A 27 7.744 2.385 -4.207 1.00 0.00 C ATOM 387 OG1 THR A 27 8.936 2.416 -3.405 1.00 0.00 O ATOM 388 CG2 THR A 27 8.063 2.878 -5.613 1.00 0.00 C ATOM 0 H THR A 27 6.585 1.906 -1.948 1.00 0.00 H new ATOM 0 HA THR A 27 6.941 4.298 -3.609 1.00 0.00 H new ATOM 0 HB THR A 27 7.372 1.363 -4.278 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.628 1.864 -3.826 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.837 2.249 -6.052 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.164 2.831 -6.228 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.417 3.908 -5.566 1.00 0.00 H new ATOM 396 N GLY A 28 4.712 1.906 -4.105 1.00 0.00 N ATOM 397 CA GLY A 28 3.444 1.626 -4.741 1.00 0.00 C ATOM 398 C GLY A 28 2.277 1.877 -3.808 1.00 0.00 C ATOM 399 O GLY A 28 2.351 1.592 -2.611 1.00 0.00 O ATOM 0 H GLY A 28 5.071 1.152 -3.519 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.338 2.248 -5.630 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.426 0.588 -5.074 1.00 0.00 H new ATOM 403 N SER A 29 1.207 2.429 -4.348 1.00 0.00 N ATOM 404 CA SER A 29 0.007 2.699 -3.576 1.00 0.00 C ATOM 405 C SER A 29 -1.210 2.069 -4.244 1.00 0.00 C ATOM 406 O SER A 29 -1.836 2.672 -5.118 1.00 0.00 O ATOM 407 CB SER A 29 -0.187 4.208 -3.434 1.00 0.00 C ATOM 408 OG SER A 29 0.980 4.822 -2.915 1.00 0.00 O ATOM 0 H SER A 29 1.144 2.702 -5.329 1.00 0.00 H new ATOM 0 HA SER A 29 0.119 2.260 -2.585 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.429 4.640 -4.405 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.032 4.410 -2.776 1.00 0.00 H new ATOM 0 HG SER A 29 0.957 4.793 -1.936 1.00 0.00 H new ATOM 414 N CYS A 30 -1.531 0.852 -3.841 1.00 0.00 N ATOM 415 CA CYS A 30 -2.667 0.129 -4.394 1.00 0.00 C ATOM 416 C CYS A 30 -3.790 0.114 -3.369 1.00 0.00 C ATOM 417 O CYS A 30 -3.553 0.393 -2.195 1.00 0.00 O ATOM 418 CB CYS A 30 -2.257 -1.313 -4.722 1.00 0.00 C ATOM 419 SG CYS A 30 -0.624 -1.472 -5.521 1.00 0.00 S ATOM 0 H CYS A 30 -1.016 0.338 -3.126 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.003 0.621 -5.307 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.255 -1.895 -3.801 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.011 -1.752 -5.375 1.00 0.00 H new ATOM 424 N ARG A 31 -5.008 -0.192 -3.783 1.00 0.00 N ATOM 425 CA ARG A 31 -6.061 -0.406 -2.809 1.00 0.00 C ATOM 426 C ARG A 31 -6.201 -1.886 -2.524 1.00 0.00 C ATOM 427 O ARG A 31 -6.211 -2.712 -3.437 1.00 0.00 O ATOM 428 CB ARG A 31 -7.427 0.138 -3.242 1.00 0.00 C ATOM 429 CG ARG A 31 -8.457 -0.036 -2.133 1.00 0.00 C ATOM 430 CD ARG A 31 -9.897 0.048 -2.609 1.00 0.00 C ATOM 431 NE ARG A 31 -10.826 -0.370 -1.549 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.991 0.232 -1.291 1.00 0.00 C ATOM 433 NH1 ARG A 31 -12.377 1.282 -2.007 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.778 -0.217 -0.316 1.00 0.00 N ATOM 0 H ARG A 31 -5.286 -0.295 -4.759 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.761 0.147 -1.919 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.338 1.194 -3.499 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.762 -0.381 -4.140 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.299 -1.002 -1.653 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.291 0.728 -1.374 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.124 1.069 -2.915 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.032 -0.585 -3.486 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.565 -1.171 -0.974 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.783 1.633 -2.758 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.267 1.737 -1.805 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.493 -1.024 0.239 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.666 0.246 -0.123 1.00 0.00 H new ATOM 448 N TYR A 32 -6.303 -2.214 -1.253 1.00 0.00 N ATOM 449 CA TYR A 32 -6.576 -3.570 -0.842 1.00 0.00 C ATOM 450 C TYR A 32 -8.009 -3.633 -0.331 1.00 0.00 C ATOM 451 O TYR A 32 -8.600 -2.588 -0.055 1.00 0.00 O ATOM 452 CB TYR A 32 -5.588 -4.015 0.240 1.00 0.00 C ATOM 453 CG TYR A 32 -5.436 -5.518 0.344 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.658 -6.211 -0.574 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.068 -6.239 1.348 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.510 -7.580 -0.492 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.924 -7.611 1.436 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.144 -8.275 0.512 1.00 0.00 C ATOM 459 OH TYR A 32 -4.999 -9.640 0.592 1.00 0.00 O ATOM 0 H TYR A 32 -6.200 -1.553 -0.483 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.457 -4.248 -1.687 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.613 -3.573 0.033 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.917 -3.624 1.203 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.161 -5.669 -1.365 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.681 -5.721 2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.899 -8.104 -1.212 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.419 -8.160 2.223 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.509 -9.979 1.357 1.00 0.00 H new ATOM 469 N PHE A 33 -8.569 -4.824 -0.206 1.00 0.00 N ATOM 470 CA PHE A 33 -9.970 -4.975 0.186 1.00 0.00 C ATOM 471 C PHE A 33 -10.312 -4.164 1.438 1.00 0.00 C ATOM 472 O PHE A 33 -11.399 -3.599 1.538 1.00 0.00 O ATOM 473 CB PHE A 33 -10.298 -6.450 0.418 1.00 0.00 C ATOM 474 CG PHE A 33 -10.127 -7.298 -0.811 1.00 0.00 C ATOM 475 CD1 PHE A 33 -11.154 -7.413 -1.735 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.943 -7.979 -1.043 1.00 0.00 C ATOM 477 CE1 PHE A 33 -11.000 -8.185 -2.869 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.784 -8.752 -2.178 1.00 0.00 C ATOM 479 CZ PHE A 33 -9.816 -8.857 -3.089 1.00 0.00 C ATOM 0 H PHE A 33 -8.079 -5.704 -0.369 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.577 -4.588 -0.633 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.657 -6.837 1.210 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.326 -6.535 0.770 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.085 -6.893 -1.566 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -8.136 -7.905 -0.330 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -11.806 -8.263 -3.583 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.854 -9.273 -2.352 1.00 0.00 H new ATOM 0 HZ PHE A 33 -9.696 -9.465 -3.973 1.00 0.00 H new ATOM 489 N LEU A 34 -9.370 -4.072 2.370 1.00 0.00 N ATOM 490 CA LEU A 34 -9.637 -3.437 3.658 1.00 0.00 C ATOM 491 C LEU A 34 -9.105 -2.005 3.723 1.00 0.00 C ATOM 492 O LEU A 34 -9.327 -1.306 4.710 1.00 0.00 O ATOM 493 CB LEU A 34 -9.036 -4.259 4.807 1.00 0.00 C ATOM 494 CG LEU A 34 -9.574 -5.686 4.970 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.092 -5.700 4.896 1.00 0.00 C ATOM 496 CD2 LEU A 34 -8.974 -6.616 3.927 1.00 0.00 C ATOM 0 H LEU A 34 -8.420 -4.426 2.260 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.721 -3.398 3.765 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.957 -4.314 4.662 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.205 -3.720 5.739 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.277 -6.048 5.954 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.453 -6.722 5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.501 -5.077 5.691 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.413 -5.311 3.929 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.372 -7.622 4.064 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.230 -6.258 2.930 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.890 -6.636 4.038 1.00 0.00 H new ATOM 508 N GLY A 35 -8.406 -1.561 2.688 1.00 0.00 N ATOM 509 CA GLY A 35 -7.897 -0.204 2.707 1.00 0.00 C ATOM 510 C GLY A 35 -6.819 0.053 1.679 1.00 0.00 C ATOM 511 O GLY A 35 -6.967 -0.294 0.516 1.00 0.00 O ATOM 0 H GLY A 35 -8.185 -2.102 1.852 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.722 0.487 2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.500 0.012 3.699 1.00 0.00 H new ATOM 515 N THR A 36 -5.723 0.640 2.119 1.00 0.00 N ATOM 516 CA THR A 36 -4.696 1.123 1.212 1.00 0.00 C ATOM 517 C THR A 36 -3.422 0.291 1.323 1.00 0.00 C ATOM 518 O THR A 36 -2.739 0.322 2.340 1.00 0.00 O ATOM 519 CB THR A 36 -4.381 2.596 1.521 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.598 3.277 1.855 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.726 3.274 0.327 1.00 0.00 C ATOM 0 H THR A 36 -5.519 0.795 3.106 1.00 0.00 H new ATOM 0 HA THR A 36 -5.074 1.032 0.194 1.00 0.00 H new ATOM 0 HB THR A 36 -3.687 2.638 2.360 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.489 4.238 1.696 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.513 4.315 0.571 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.796 2.761 0.083 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.399 3.232 -0.529 1.00 0.00 H new ATOM 529 N CYS A 37 -3.110 -0.444 0.270 1.00 0.00 N ATOM 530 CA CYS A 37 -1.929 -1.291 0.238 1.00 0.00 C ATOM 531 C CYS A 37 -0.716 -0.473 -0.185 1.00 0.00 C ATOM 532 O CYS A 37 -0.501 -0.216 -1.373 1.00 0.00 O ATOM 533 CB CYS A 37 -2.154 -2.470 -0.719 1.00 0.00 C ATOM 534 SG CYS A 37 -0.698 -3.539 -0.976 1.00 0.00 S ATOM 0 H CYS A 37 -3.666 -0.471 -0.585 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.745 -1.690 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.971 -3.080 -0.335 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.475 -2.079 -1.685 1.00 0.00 H new ATOM 539 N CYS A 38 0.058 -0.045 0.797 1.00 0.00 N ATOM 540 CA CYS A 38 1.229 0.767 0.540 1.00 0.00 C ATOM 541 C CYS A 38 2.470 -0.111 0.522 1.00 0.00 C ATOM 542 O CYS A 38 2.851 -0.705 1.536 1.00 0.00 O ATOM 543 CB CYS A 38 1.343 1.866 1.592 1.00 0.00 C ATOM 544 SG CYS A 38 0.025 3.124 1.497 1.00 0.00 S ATOM 0 H CYS A 38 -0.106 -0.249 1.783 1.00 0.00 H new ATOM 0 HA CYS A 38 1.135 1.244 -0.436 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.325 1.410 2.582 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.310 2.358 1.485 1.00 0.00 H new ATOM 549 N THR A 39 3.100 -0.198 -0.633 1.00 0.00 N ATOM 550 CA THR A 39 4.165 -1.157 -0.835 1.00 0.00 C ATOM 551 C THR A 39 5.492 -0.495 -1.204 1.00 0.00 C ATOM 552 O THR A 39 5.605 0.174 -2.226 1.00 0.00 O ATOM 553 CB THR A 39 3.771 -2.161 -1.936 1.00 0.00 C ATOM 554 OG1 THR A 39 3.271 -1.465 -3.088 1.00 0.00 O ATOM 555 CG2 THR A 39 2.714 -3.135 -1.437 1.00 0.00 C ATOM 0 H THR A 39 2.892 0.384 -1.445 1.00 0.00 H new ATOM 0 HA THR A 39 4.308 -1.674 0.114 1.00 0.00 H new ATOM 0 HB THR A 39 4.664 -2.724 -2.208 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.454 -1.903 -3.406 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.455 -3.831 -2.235 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.104 -3.690 -0.584 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.824 -2.583 -1.135 1.00 0.00 H new ATOM 563 N PRO A 40 6.512 -0.631 -0.345 1.00 0.00 N ATOM 564 CA PRO A 40 7.877 -0.321 -0.723 1.00 0.00 C ATOM 565 C PRO A 40 8.531 -1.514 -1.430 1.00 0.00 C ATOM 566 O PRO A 40 8.289 -1.748 -2.612 1.00 0.00 O ATOM 567 CB PRO A 40 8.558 -0.007 0.610 1.00 0.00 C ATOM 568 CG PRO A 40 7.767 -0.742 1.649 1.00 0.00 C ATOM 569 CD PRO A 40 6.409 -1.055 1.058 1.00 0.00 C ATOM 0 HA PRO A 40 7.950 0.506 -1.429 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.598 -0.333 0.605 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.561 1.065 0.806 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.278 -1.660 1.940 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.662 -0.136 2.549 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.178 -2.117 1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.616 -0.517 1.578 1.00 0.00 H new ATOM 577 N ALA A 41 9.310 -2.298 -0.697 1.00 0.00 N ATOM 578 CA ALA A 41 9.942 -3.484 -1.260 1.00 0.00 C ATOM 579 C ALA A 41 10.321 -4.478 -0.168 1.00 0.00 C ATOM 580 O ALA A 41 11.274 -5.240 -0.320 1.00 0.00 O ATOM 581 CB ALA A 41 11.172 -3.093 -2.068 1.00 0.00 C ATOM 0 H ALA A 41 9.519 -2.135 0.288 1.00 0.00 H new ATOM 0 HA ALA A 41 9.223 -3.968 -1.921 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.635 -3.989 -2.483 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.878 -2.427 -2.879 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.885 -2.583 -1.421 1.00 0.00 H new ATOM 587 N ASP A 42 9.567 -4.489 0.922 1.00 0.00 N ATOM 588 CA ASP A 42 9.904 -5.331 2.059 1.00 0.00 C ATOM 589 C ASP A 42 8.681 -6.079 2.561 1.00 0.00 C ATOM 590 O ASP A 42 8.619 -7.306 2.354 1.00 0.00 O ATOM 591 CB ASP A 42 10.509 -4.502 3.190 1.00 0.00 C ATOM 592 CG ASP A 42 11.046 -5.373 4.307 1.00 0.00 C ATOM 593 OD1 ASP A 42 12.121 -5.980 4.123 1.00 0.00 O ATOM 594 OD2 ASP A 42 10.414 -5.441 5.380 1.00 0.00 O ATOM 595 OXT ASP A 42 7.780 -5.439 3.137 1.00 0.00 O ATOM 0 H ASP A 42 8.724 -3.928 1.042 1.00 0.00 H new ATOM 0 HA ASP A 42 10.644 -6.058 1.725 1.00 0.00 H new ATOM 0 HB2 ASP A 42 11.314 -3.882 2.795 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.753 -3.826 3.589 1.00 0.00 H new TER 600 ASP A 42