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 138:sc= 0.0385 USER MOD Single : A 5 SER OG : rot 180:sc=-0.00255 USER MOD Single : A 8 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= -0.0084 (180deg=-0.107) USER MOD Single : A 13 TYR OH : rot 128:sc= 0.607 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -130:sc= 0.413 USER MOD Single : A 22 THR OG1 : rot -56:sc= 0.259 USER MOD Single : A 26 TYR OH : rot 166:sc= 0.591 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 22:sc= 0.339 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 140:sc= 1.23 USER MOD Single : A 39 THR OG1 : rot -142:sc= 0.558 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.755 -6.249 8.147 1.00 0.00 N ATOM 11 CA THR A 2 -0.394 -6.457 7.282 1.00 0.00 C ATOM 12 C THR A 2 0.057 -6.506 5.824 1.00 0.00 C ATOM 13 O THR A 2 0.181 -5.477 5.150 1.00 0.00 O ATOM 14 CB THR A 2 -1.459 -5.363 7.496 1.00 0.00 C ATOM 15 OG1 THR A 2 -0.838 -4.077 7.608 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.271 -5.646 8.750 1.00 0.00 C ATOM 0 HA THR A 2 -0.854 -7.411 7.539 1.00 0.00 H new ATOM 0 HB THR A 2 -2.125 -5.365 6.633 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.355 -3.418 7.099 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.017 -4.863 8.884 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.770 -6.610 8.651 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.608 -5.668 9.615 1.00 0.00 H new ATOM 24 N ALA A 3 0.295 -7.722 5.356 1.00 0.00 N ATOM 25 CA ALA A 3 0.978 -7.961 4.095 1.00 0.00 C ATOM 26 C ALA A 3 0.152 -7.550 2.884 1.00 0.00 C ATOM 27 O ALA A 3 -1.031 -7.878 2.765 1.00 0.00 O ATOM 28 CB ALA A 3 1.371 -9.426 3.990 1.00 0.00 C ATOM 0 H ALA A 3 0.018 -8.574 5.843 1.00 0.00 H new ATOM 0 HA ALA A 3 1.870 -7.335 4.092 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.882 -9.599 3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.036 -9.684 4.814 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.476 -10.047 4.038 1.00 0.00 H new ATOM 34 N CYS A 4 0.800 -6.818 1.992 1.00 0.00 N ATOM 35 CA CYS A 4 0.234 -6.479 0.703 1.00 0.00 C ATOM 36 C CYS A 4 1.316 -6.605 -0.361 1.00 0.00 C ATOM 37 O CYS A 4 2.506 -6.492 -0.059 1.00 0.00 O ATOM 38 CB CYS A 4 -0.340 -5.062 0.719 1.00 0.00 C ATOM 39 SG CYS A 4 -1.193 -4.598 -0.825 1.00 0.00 S ATOM 0 H CYS A 4 1.736 -6.443 2.145 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.582 -7.165 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.039 -4.972 1.551 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.468 -4.354 0.904 1.00 0.00 H new ATOM 44 N SER A 5 0.924 -6.862 -1.597 1.00 0.00 N ATOM 45 CA SER A 5 1.890 -7.038 -2.665 1.00 0.00 C ATOM 46 C SER A 5 1.382 -6.439 -3.967 1.00 0.00 C ATOM 47 O SER A 5 0.226 -6.630 -4.345 1.00 0.00 O ATOM 48 CB SER A 5 2.197 -8.521 -2.855 1.00 0.00 C ATOM 49 OG SER A 5 2.595 -9.110 -1.626 1.00 0.00 O ATOM 0 H SER A 5 -0.051 -6.953 -1.884 1.00 0.00 H new ATOM 0 HA SER A 5 2.805 -6.515 -2.385 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.316 -9.034 -3.242 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.987 -8.642 -3.596 1.00 0.00 H new ATOM 0 HG SER A 5 2.786 -10.061 -1.766 1.00 0.00 H new ATOM 55 N CYS A 6 2.255 -5.713 -4.639 1.00 0.00 N ATOM 56 CA CYS A 6 1.942 -5.111 -5.922 1.00 0.00 C ATOM 57 C CYS A 6 3.034 -5.460 -6.923 1.00 0.00 C ATOM 58 O CYS A 6 3.971 -4.684 -7.136 1.00 0.00 O ATOM 59 CB CYS A 6 1.808 -3.592 -5.784 1.00 0.00 C ATOM 60 SG CYS A 6 0.570 -3.060 -4.554 1.00 0.00 S ATOM 0 H CYS A 6 3.202 -5.524 -4.311 1.00 0.00 H new ATOM 0 HA CYS A 6 0.989 -5.503 -6.278 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.778 -3.176 -5.510 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.543 -3.172 -6.754 1.00 0.00 H new ATOM 65 N GLY A 7 2.932 -6.654 -7.496 1.00 0.00 N ATOM 66 CA GLY A 7 3.891 -7.102 -8.482 1.00 0.00 C ATOM 67 C GLY A 7 5.273 -7.288 -7.903 1.00 0.00 C ATOM 68 O GLY A 7 5.526 -8.238 -7.163 1.00 0.00 O ATOM 0 H GLY A 7 2.192 -7.325 -7.290 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.551 -8.044 -8.912 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.936 -6.378 -9.295 1.00 0.00 H new ATOM 72 N ASN A 8 6.161 -6.358 -8.217 1.00 0.00 N ATOM 73 CA ASN A 8 7.545 -6.444 -7.778 1.00 0.00 C ATOM 74 C ASN A 8 7.707 -5.799 -6.403 1.00 0.00 C ATOM 75 O ASN A 8 8.703 -6.009 -5.715 1.00 0.00 O ATOM 76 CB ASN A 8 8.459 -5.760 -8.801 1.00 0.00 C ATOM 77 CG ASN A 8 9.935 -5.993 -8.532 1.00 0.00 C ATOM 78 OD1 ASN A 8 10.331 -7.033 -8.006 1.00 0.00 O ATOM 79 ND2 ASN A 8 10.762 -5.026 -8.903 1.00 0.00 N ATOM 0 H ASN A 8 5.947 -5.532 -8.776 1.00 0.00 H new ATOM 0 HA ASN A 8 7.827 -7.494 -7.700 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.216 -6.126 -9.798 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.260 -4.688 -8.797 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.766 -5.129 -8.756 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.394 -4.179 -9.336 1.00 0.00 H new ATOM 86 N SER A 9 6.709 -5.026 -5.996 1.00 0.00 N ATOM 87 CA SER A 9 6.772 -4.318 -4.729 1.00 0.00 C ATOM 88 C SER A 9 5.964 -5.042 -3.656 1.00 0.00 C ATOM 89 O SER A 9 4.872 -5.542 -3.918 1.00 0.00 O ATOM 90 CB SER A 9 6.256 -2.893 -4.918 1.00 0.00 C ATOM 91 OG SER A 9 6.947 -2.255 -5.976 1.00 0.00 O ATOM 0 H SER A 9 5.850 -4.875 -6.524 1.00 0.00 H new ATOM 0 HA SER A 9 7.809 -4.285 -4.396 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.187 -2.912 -5.132 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.387 -2.327 -3.996 1.00 0.00 H new ATOM 0 HG SER A 9 6.605 -1.343 -6.087 1.00 0.00 H new ATOM 97 N LYS A 10 6.510 -5.102 -2.451 1.00 0.00 N ATOM 98 CA LYS A 10 5.830 -5.729 -1.322 1.00 0.00 C ATOM 99 C LYS A 10 5.746 -4.716 -0.199 1.00 0.00 C ATOM 100 O LYS A 10 6.638 -3.884 -0.068 1.00 0.00 O ATOM 101 CB LYS A 10 6.579 -6.982 -0.829 1.00 0.00 C ATOM 102 CG LYS A 10 6.810 -8.054 -1.889 1.00 0.00 C ATOM 103 CD LYS A 10 8.003 -7.725 -2.775 1.00 0.00 C ATOM 104 CE LYS A 10 8.246 -8.795 -3.825 1.00 0.00 C ATOM 105 NZ LYS A 10 8.629 -10.102 -3.225 1.00 0.00 N ATOM 0 H LYS A 10 7.429 -4.722 -2.226 1.00 0.00 H new ATOM 0 HA LYS A 10 4.837 -6.045 -1.641 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.545 -6.675 -0.428 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.017 -7.422 -0.005 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.972 -9.016 -1.403 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.916 -8.155 -2.505 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.836 -6.767 -3.266 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.894 -7.615 -2.157 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.345 -8.924 -4.424 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.034 -8.464 -4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.931 -10.754 -3.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.411 -9.960 -2.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.812 -10.506 -2.724 1.00 0.00 H new ATOM 119 N GLY A 11 4.687 -4.760 0.595 1.00 0.00 N ATOM 120 CA GLY A 11 4.551 -3.784 1.653 1.00 0.00 C ATOM 121 C GLY A 11 3.382 -4.031 2.575 1.00 0.00 C ATOM 122 O GLY A 11 2.935 -5.167 2.753 1.00 0.00 O ATOM 0 H GLY A 11 3.932 -5.442 0.528 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.468 -3.773 2.242 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.446 -2.794 1.208 1.00 0.00 H new ATOM 126 N ILE A 12 2.862 -2.942 3.121 1.00 0.00 N ATOM 127 CA ILE A 12 1.890 -2.993 4.200 1.00 0.00 C ATOM 128 C ILE A 12 0.622 -2.237 3.807 1.00 0.00 C ATOM 129 O ILE A 12 0.694 -1.167 3.197 1.00 0.00 O ATOM 130 CB ILE A 12 2.487 -2.366 5.485 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.735 -3.136 5.934 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.462 -2.315 6.606 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.482 -4.600 6.242 1.00 0.00 C ATOM 0 H ILE A 12 3.104 -1.996 2.827 1.00 0.00 H new ATOM 0 HA ILE A 12 1.640 -4.037 4.390 1.00 0.00 H new ATOM 0 HB ILE A 12 2.776 -1.342 5.249 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.493 -3.066 5.153 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.146 -2.655 6.821 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.914 -1.870 7.492 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.609 -1.713 6.292 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.127 -3.326 6.839 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.414 -5.073 6.552 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.749 -4.682 7.045 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.101 -5.099 5.351 1.00 0.00 H new ATOM 145 N TYR A 13 -0.537 -2.792 4.134 1.00 0.00 N ATOM 146 CA TYR A 13 -1.785 -2.104 3.846 1.00 0.00 C ATOM 147 C TYR A 13 -2.377 -1.515 5.125 1.00 0.00 C ATOM 148 O TYR A 13 -2.315 -2.123 6.198 1.00 0.00 O ATOM 149 CB TYR A 13 -2.789 -3.022 3.126 1.00 0.00 C ATOM 150 CG TYR A 13 -3.577 -3.961 4.016 1.00 0.00 C ATOM 151 CD1 TYR A 13 -3.069 -5.200 4.384 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.845 -3.610 4.470 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.800 -6.060 5.182 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.579 -4.465 5.265 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.053 -5.689 5.619 1.00 0.00 C ATOM 156 OH TYR A 13 -5.787 -6.546 6.404 1.00 0.00 O ATOM 0 H TYR A 13 -0.638 -3.699 4.590 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.567 -1.282 3.164 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.492 -2.398 2.574 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.247 -3.617 2.391 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.088 -5.496 4.042 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.261 -2.652 4.195 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.390 -7.019 5.462 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.561 -4.177 5.609 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.085 -6.076 7.211 1.00 0.00 H new ATOM 166 N TRP A 14 -2.924 -0.320 4.994 1.00 0.00 N ATOM 167 CA TRP A 14 -3.482 0.422 6.108 1.00 0.00 C ATOM 168 C TRP A 14 -5.008 0.317 6.089 1.00 0.00 C ATOM 169 O TRP A 14 -5.634 0.396 5.024 1.00 0.00 O ATOM 170 CB TRP A 14 -3.029 1.889 6.028 1.00 0.00 C ATOM 171 CG TRP A 14 -1.547 2.077 6.231 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.531 1.559 5.468 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.916 2.855 7.256 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.689 1.946 5.977 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.477 2.747 7.070 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.393 3.628 8.318 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.392 3.382 7.905 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.482 4.260 9.144 1.00 0.00 C ATOM 179 CH2 TRP A 14 0.896 4.133 8.934 1.00 0.00 C ATOM 0 H TRP A 14 -2.994 0.167 4.101 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.123 0.000 7.047 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.308 2.294 5.055 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.566 2.468 6.780 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.668 0.938 4.595 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.600 1.681 5.603 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.454 3.730 8.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.456 3.285 7.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.840 4.862 9.966 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.581 4.639 9.598 1.00 0.00 H new ATOM 190 N PHE A 15 -5.600 0.163 7.269 1.00 0.00 N ATOM 191 CA PHE A 15 -7.030 -0.120 7.388 1.00 0.00 C ATOM 192 C PHE A 15 -7.868 1.135 7.200 1.00 0.00 C ATOM 193 O PHE A 15 -7.834 2.038 8.034 1.00 0.00 O ATOM 194 CB PHE A 15 -7.344 -0.743 8.751 1.00 0.00 C ATOM 195 CG PHE A 15 -6.789 -2.126 8.931 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.539 -3.234 8.573 1.00 0.00 C ATOM 197 CD2 PHE A 15 -5.523 -2.319 9.460 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.037 -4.508 8.739 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.017 -3.591 9.629 1.00 0.00 C ATOM 200 CZ PHE A 15 -5.775 -4.687 9.268 1.00 0.00 C ATOM 0 H PHE A 15 -5.111 0.229 8.162 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.286 -0.826 6.598 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -6.946 -0.098 9.534 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.425 -0.776 8.884 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.528 -3.099 8.159 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -4.926 -1.465 9.743 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -7.631 -5.364 8.455 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.029 -3.729 10.043 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.381 -5.684 9.400 1.00 0.00 H new ATOM 210 N TYR A 16 -8.615 1.157 6.089 1.00 0.00 N ATOM 211 CA TYR A 16 -9.528 2.251 5.708 1.00 0.00 C ATOM 212 C TYR A 16 -8.942 3.650 5.928 1.00 0.00 C ATOM 213 O TYR A 16 -9.697 4.631 6.081 1.00 0.00 O ATOM 214 CB TYR A 16 -10.898 2.110 6.400 1.00 0.00 C ATOM 215 CG TYR A 16 -10.890 2.218 7.908 1.00 0.00 C ATOM 216 CD1 TYR A 16 -10.988 3.452 8.531 1.00 0.00 C ATOM 217 CD2 TYR A 16 -10.800 1.085 8.706 1.00 0.00 C ATOM 218 CE1 TYR A 16 -10.993 3.560 9.906 1.00 0.00 C ATOM 219 CE2 TYR A 16 -10.806 1.182 10.084 1.00 0.00 C ATOM 220 CZ TYR A 16 -10.900 2.423 10.679 1.00 0.00 C ATOM 221 OH TYR A 16 -10.907 2.529 12.052 1.00 0.00 O ATOM 0 H TYR A 16 -8.603 0.396 5.410 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.670 2.150 4.632 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.564 2.876 6.004 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.324 1.145 6.126 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.062 4.345 7.929 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.724 0.113 8.242 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -11.069 4.530 10.374 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.738 0.292 10.692 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.835 1.636 12.449 1.00 0.00 H new ATOM 231 N ARG A 17 -7.603 3.749 5.905 1.00 0.00 N ATOM 232 CA ARG A 17 -6.949 5.027 6.107 1.00 0.00 C ATOM 233 C ARG A 17 -6.513 5.632 4.785 1.00 0.00 C ATOM 234 O ARG A 17 -5.672 5.072 4.082 1.00 0.00 O ATOM 235 CB ARG A 17 -5.743 4.896 7.036 1.00 0.00 C ATOM 236 CG ARG A 17 -6.109 4.687 8.496 1.00 0.00 C ATOM 237 CD ARG A 17 -4.909 4.898 9.409 1.00 0.00 C ATOM 238 NE ARG A 17 -4.338 6.237 9.246 1.00 0.00 N ATOM 239 CZ ARG A 17 -4.311 7.163 10.206 1.00 0.00 C ATOM 240 NH1 ARG A 17 -4.699 6.867 11.445 1.00 0.00 N ATOM 241 NH2 ARG A 17 -3.868 8.383 9.925 1.00 0.00 N ATOM 0 H ARG A 17 -6.970 2.964 5.750 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.677 5.689 6.575 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.129 4.059 6.702 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.132 5.794 6.950 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.905 5.377 8.775 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.499 3.678 8.633 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.210 4.754 10.447 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -4.149 4.148 9.191 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.935 6.477 8.340 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.021 5.925 11.667 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.674 7.582 12.172 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -3.552 8.606 8.981 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.844 9.097 10.653 1.00 0.00 H new ATOM 255 N PRO A 18 -7.090 6.787 4.429 1.00 0.00 N ATOM 256 CA PRO A 18 -6.700 7.547 3.248 1.00 0.00 C ATOM 257 C PRO A 18 -5.493 8.435 3.535 1.00 0.00 C ATOM 258 O PRO A 18 -5.384 9.557 2.996 1.00 0.00 O ATOM 259 CB PRO A 18 -7.937 8.404 2.934 1.00 0.00 C ATOM 260 CG PRO A 18 -8.933 8.127 4.022 1.00 0.00 C ATOM 261 CD PRO A 18 -8.189 7.445 5.136 1.00 0.00 C ATOM 0 HA PRO A 18 -6.407 6.902 2.420 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.679 9.463 2.905 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -8.348 8.149 1.957 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.388 9.053 4.373 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.741 7.494 3.654 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.826 8.157 5.877 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.818 6.728 5.664 1.00 0.00 H new ATOM 269 N SER A 19 -4.599 7.925 4.396 1.00 0.00 N ATOM 270 CA SER A 19 -3.396 8.640 4.774 1.00 0.00 C ATOM 271 C SER A 19 -2.196 7.699 4.776 1.00 0.00 C ATOM 272 O SER A 19 -1.967 6.957 5.733 1.00 0.00 O ATOM 273 CB SER A 19 -3.581 9.290 6.149 1.00 0.00 C ATOM 274 OG SER A 19 -4.214 8.401 7.061 1.00 0.00 O ATOM 0 H SER A 19 -4.699 7.012 4.840 1.00 0.00 H new ATOM 0 HA SER A 19 -3.208 9.426 4.043 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.611 9.590 6.545 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.178 10.196 6.048 1.00 0.00 H new ATOM 0 HG SER A 19 -4.965 8.857 7.495 1.00 0.00 H new ATOM 280 N CYS A 20 -1.454 7.716 3.682 1.00 0.00 N ATOM 281 CA CYS A 20 -0.263 6.896 3.548 1.00 0.00 C ATOM 282 C CYS A 20 0.977 7.776 3.658 1.00 0.00 C ATOM 283 O CYS A 20 1.270 8.570 2.760 1.00 0.00 O ATOM 284 CB CYS A 20 -0.279 6.153 2.209 1.00 0.00 C ATOM 285 SG CYS A 20 1.089 4.969 1.984 1.00 0.00 S ATOM 0 H CYS A 20 -1.658 8.294 2.867 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.244 6.156 4.348 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.224 5.618 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.246 6.885 1.402 1.00 0.00 H new ATOM 290 N PRO A 21 1.707 7.664 4.772 1.00 0.00 N ATOM 291 CA PRO A 21 2.862 8.511 5.042 1.00 0.00 C ATOM 292 C PRO A 21 4.123 8.046 4.323 1.00 0.00 C ATOM 293 O PRO A 21 4.357 6.846 4.151 1.00 0.00 O ATOM 294 CB PRO A 21 3.028 8.387 6.555 1.00 0.00 C ATOM 295 CG PRO A 21 2.519 7.024 6.886 1.00 0.00 C ATOM 296 CD PRO A 21 1.459 6.701 5.862 1.00 0.00 C ATOM 0 HA PRO A 21 2.711 9.531 4.690 1.00 0.00 H new ATOM 0 HB2 PRO A 21 4.071 8.501 6.849 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.463 9.158 7.079 1.00 0.00 H new ATOM 0 HG2 PRO A 21 3.325 6.291 6.854 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.105 6.999 7.894 1.00 0.00 H new ATOM 0 HD2 PRO A 21 1.543 5.672 5.512 1.00 0.00 H new ATOM 0 HD3 PRO A 21 0.457 6.816 6.275 1.00 0.00 H new ATOM 304 N THR A 22 4.948 9.007 3.934 1.00 0.00 N ATOM 305 CA THR A 22 6.222 8.726 3.291 1.00 0.00 C ATOM 306 C THR A 22 7.257 8.333 4.356 1.00 0.00 C ATOM 307 O THR A 22 8.346 8.900 4.459 1.00 0.00 O ATOM 308 CB THR A 22 6.690 9.953 2.462 1.00 0.00 C ATOM 309 OG1 THR A 22 7.938 9.690 1.806 1.00 0.00 O ATOM 310 CG2 THR A 22 6.820 11.195 3.334 1.00 0.00 C ATOM 0 H THR A 22 4.753 10.001 4.055 1.00 0.00 H new ATOM 0 HA THR A 22 6.108 7.891 2.600 1.00 0.00 H new ATOM 0 HB THR A 22 5.927 10.137 1.705 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.607 9.423 2.471 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.149 12.036 2.723 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.854 11.428 3.782 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.550 11.011 4.122 1.00 0.00 H new ATOM 318 N ASP A 23 6.889 7.345 5.158 1.00 0.00 N ATOM 319 CA ASP A 23 7.714 6.900 6.274 1.00 0.00 C ATOM 320 C ASP A 23 8.461 5.615 5.939 1.00 0.00 C ATOM 321 O ASP A 23 9.654 5.487 6.207 1.00 0.00 O ATOM 322 CB ASP A 23 6.831 6.675 7.502 1.00 0.00 C ATOM 323 CG ASP A 23 7.566 5.983 8.631 1.00 0.00 C ATOM 324 OD1 ASP A 23 8.288 6.665 9.384 1.00 0.00 O ATOM 325 OD2 ASP A 23 7.414 4.752 8.776 1.00 0.00 O ATOM 0 H ASP A 23 6.014 6.830 5.055 1.00 0.00 H new ATOM 0 HA ASP A 23 8.453 7.675 6.480 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.454 7.635 7.854 1.00 0.00 H new ATOM 0 HB3 ASP A 23 5.965 6.077 7.217 1.00 0.00 H new ATOM 330 N ARG A 24 7.753 4.676 5.333 1.00 0.00 N ATOM 331 CA ARG A 24 8.297 3.350 5.078 1.00 0.00 C ATOM 332 C ARG A 24 8.868 3.243 3.670 1.00 0.00 C ATOM 333 O ARG A 24 8.871 2.164 3.084 1.00 0.00 O ATOM 334 CB ARG A 24 7.208 2.291 5.271 1.00 0.00 C ATOM 335 CG ARG A 24 6.781 2.090 6.718 1.00 0.00 C ATOM 336 CD ARG A 24 7.791 1.246 7.479 1.00 0.00 C ATOM 337 NE ARG A 24 7.955 -0.078 6.873 1.00 0.00 N ATOM 338 CZ ARG A 24 8.897 -0.956 7.236 1.00 0.00 C ATOM 339 NH1 ARG A 24 9.721 -0.673 8.244 1.00 0.00 N ATOM 340 NH2 ARG A 24 9.015 -2.111 6.587 1.00 0.00 N ATOM 0 H ARG A 24 6.796 4.808 5.007 1.00 0.00 H new ATOM 0 HA ARG A 24 9.106 3.180 5.788 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.335 2.573 4.682 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.567 1.341 4.875 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.672 3.059 7.205 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.804 1.607 6.748 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.753 1.759 7.499 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.467 1.135 8.514 1.00 0.00 H new ATOM 0 HE ARG A 24 7.311 -0.347 6.129 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.634 0.214 8.740 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.439 -1.343 8.520 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.387 -2.327 5.813 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.733 -2.780 6.864 1.00 0.00 H new ATOM 354 N GLY A 25 9.332 4.360 3.123 1.00 0.00 N ATOM 355 CA GLY A 25 9.938 4.354 1.797 1.00 0.00 C ATOM 356 C GLY A 25 9.033 3.762 0.730 1.00 0.00 C ATOM 357 O GLY A 25 9.530 3.225 -0.281 1.00 0.00 O ATOM 0 H GLY A 25 9.301 5.275 3.573 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.198 5.375 1.518 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.868 3.786 1.832 1.00 0.00 H new ATOM 361 N TYR A 26 7.712 3.827 0.988 1.00 0.00 N ATOM 362 CA TYR A 26 6.705 3.346 0.045 1.00 0.00 C ATOM 363 C TYR A 26 6.968 3.878 -1.358 1.00 0.00 C ATOM 364 O TYR A 26 7.116 5.083 -1.554 1.00 0.00 O ATOM 365 CB TYR A 26 5.305 3.777 0.491 1.00 0.00 C ATOM 366 CG TYR A 26 4.854 3.184 1.808 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.876 1.813 2.018 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.388 3.996 2.834 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.446 1.266 3.212 1.00 0.00 C ATOM 370 CE2 TYR A 26 3.952 3.458 4.030 1.00 0.00 C ATOM 371 CZ TYR A 26 3.983 2.091 4.215 1.00 0.00 C ATOM 372 OH TYR A 26 3.540 1.547 5.400 1.00 0.00 O ATOM 0 H TYR A 26 7.324 4.212 1.849 1.00 0.00 H new ATOM 0 HA TYR A 26 6.764 2.258 0.027 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.281 4.864 0.570 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.589 3.498 -0.282 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.235 1.162 1.235 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.366 5.067 2.695 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.473 0.196 3.359 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.589 4.104 4.816 1.00 0.00 H new ATOM 0 HH TYR A 26 3.468 2.252 6.077 1.00 0.00 H new ATOM 382 N THR A 27 7.017 2.985 -2.332 1.00 0.00 N ATOM 383 CA THR A 27 7.311 3.387 -3.695 1.00 0.00 C ATOM 384 C THR A 27 6.062 3.279 -4.567 1.00 0.00 C ATOM 385 O THR A 27 5.965 3.914 -5.617 1.00 0.00 O ATOM 386 CB THR A 27 8.465 2.550 -4.298 1.00 0.00 C ATOM 387 OG1 THR A 27 8.866 3.098 -5.559 1.00 0.00 O ATOM 388 CG2 THR A 27 8.062 1.094 -4.482 1.00 0.00 C ATOM 0 H THR A 27 6.858 1.985 -2.205 1.00 0.00 H new ATOM 0 HA THR A 27 7.633 4.428 -3.670 1.00 0.00 H new ATOM 0 HB THR A 27 9.300 2.588 -3.598 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.597 2.562 -5.931 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.896 0.536 -4.907 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.794 0.666 -3.516 1.00 0.00 H new ATOM 0 HG23 THR A 27 7.206 1.036 -5.155 1.00 0.00 H new ATOM 396 N GLY A 28 5.099 2.490 -4.110 1.00 0.00 N ATOM 397 CA GLY A 28 3.862 2.327 -4.840 1.00 0.00 C ATOM 398 C GLY A 28 2.663 2.287 -3.918 1.00 0.00 C ATOM 399 O GLY A 28 2.813 2.171 -2.696 1.00 0.00 O ATOM 0 H GLY A 28 5.155 1.958 -3.242 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.748 3.148 -5.548 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.903 1.407 -5.422 1.00 0.00 H new ATOM 403 N SER A 29 1.478 2.386 -4.495 1.00 0.00 N ATOM 404 CA SER A 29 0.248 2.341 -3.729 1.00 0.00 C ATOM 405 C SER A 29 -0.821 1.574 -4.501 1.00 0.00 C ATOM 406 O SER A 29 -0.969 1.736 -5.714 1.00 0.00 O ATOM 407 CB SER A 29 -0.235 3.761 -3.405 1.00 0.00 C ATOM 408 OG SER A 29 -1.306 3.741 -2.474 1.00 0.00 O ATOM 0 H SER A 29 1.343 2.499 -5.500 1.00 0.00 H new ATOM 0 HA SER A 29 0.439 1.823 -2.789 1.00 0.00 H new ATOM 0 HB2 SER A 29 0.591 4.345 -3.000 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.556 4.256 -4.321 1.00 0.00 H new ATOM 0 HG SER A 29 -1.295 2.895 -1.980 1.00 0.00 H new ATOM 414 N CYS A 30 -1.550 0.729 -3.793 1.00 0.00 N ATOM 415 CA CYS A 30 -2.581 -0.103 -4.394 1.00 0.00 C ATOM 416 C CYS A 30 -3.823 -0.106 -3.507 1.00 0.00 C ATOM 417 O CYS A 30 -3.828 0.504 -2.435 1.00 0.00 O ATOM 418 CB CYS A 30 -2.058 -1.533 -4.569 1.00 0.00 C ATOM 419 SG CYS A 30 -0.515 -1.656 -5.536 1.00 0.00 S ATOM 0 H CYS A 30 -1.445 0.599 -2.787 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.843 0.300 -5.372 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.891 -1.969 -3.584 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.827 -2.131 -5.057 1.00 0.00 H new ATOM 424 N ARG A 31 -4.872 -0.780 -3.947 1.00 0.00 N ATOM 425 CA ARG A 31 -6.079 -0.920 -3.144 1.00 0.00 C ATOM 426 C ARG A 31 -6.132 -2.306 -2.515 1.00 0.00 C ATOM 427 O ARG A 31 -5.882 -3.309 -3.182 1.00 0.00 O ATOM 428 CB ARG A 31 -7.329 -0.678 -3.999 1.00 0.00 C ATOM 429 CG ARG A 31 -8.633 -1.040 -3.298 1.00 0.00 C ATOM 430 CD ARG A 31 -8.904 -0.149 -2.095 1.00 0.00 C ATOM 431 NE ARG A 31 -9.940 -0.713 -1.229 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.133 -0.153 -1.027 1.00 0.00 C ATOM 433 NH1 ARG A 31 -11.444 0.999 -1.611 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.015 -0.746 -0.234 1.00 0.00 N ATOM 0 H ARG A 31 -4.914 -1.240 -4.856 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.055 -0.172 -2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.362 0.372 -4.288 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.248 -1.259 -4.918 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.459 -0.956 -4.004 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.594 -2.081 -2.976 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.984 -0.017 -1.525 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.212 0.839 -2.436 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.737 -1.590 -0.750 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.768 1.461 -2.219 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.359 1.421 -1.451 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.780 -1.629 0.220 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.928 -0.319 -0.078 1.00 0.00 H new ATOM 448 N TYR A 32 -6.445 -2.358 -1.230 1.00 0.00 N ATOM 449 CA TYR A 32 -6.581 -3.624 -0.535 1.00 0.00 C ATOM 450 C TYR A 32 -7.999 -3.750 0.006 1.00 0.00 C ATOM 451 O TYR A 32 -8.658 -2.738 0.242 1.00 0.00 O ATOM 452 CB TYR A 32 -5.564 -3.721 0.603 1.00 0.00 C ATOM 453 CG TYR A 32 -5.177 -5.138 0.973 1.00 0.00 C ATOM 454 CD1 TYR A 32 -5.918 -5.875 1.889 1.00 0.00 C ATOM 455 CD2 TYR A 32 -4.053 -5.731 0.415 1.00 0.00 C ATOM 456 CE1 TYR A 32 -5.548 -7.162 2.235 1.00 0.00 C ATOM 457 CE2 TYR A 32 -3.679 -7.018 0.754 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.429 -7.729 1.665 1.00 0.00 C ATOM 459 OH TYR A 32 -4.052 -9.007 2.012 1.00 0.00 O ATOM 0 H TYR A 32 -6.609 -1.536 -0.648 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.387 -4.440 -1.231 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.665 -3.174 0.319 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.974 -3.227 1.484 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -6.797 -5.436 2.338 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -3.460 -5.177 -0.297 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.134 -7.721 2.950 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.803 -7.464 0.307 1.00 0.00 H new ATOM 0 HH TYR A 32 -3.243 -9.255 1.518 1.00 0.00 H new ATOM 469 N PHE A 33 -8.459 -4.978 0.194 1.00 0.00 N ATOM 470 CA PHE A 33 -9.837 -5.249 0.607 1.00 0.00 C ATOM 471 C PHE A 33 -10.292 -4.330 1.745 1.00 0.00 C ATOM 472 O PHE A 33 -11.391 -3.775 1.702 1.00 0.00 O ATOM 473 CB PHE A 33 -9.971 -6.709 1.045 1.00 0.00 C ATOM 474 CG PHE A 33 -9.397 -7.687 0.057 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.033 -7.934 -1.149 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.215 -8.355 0.336 1.00 0.00 C ATOM 477 CE1 PHE A 33 -9.501 -8.830 -2.057 1.00 0.00 C ATOM 478 CE2 PHE A 33 -7.678 -9.250 -0.568 1.00 0.00 C ATOM 479 CZ PHE A 33 -8.322 -9.487 -1.766 1.00 0.00 C ATOM 0 H PHE A 33 -7.892 -5.816 0.066 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.478 -5.054 -0.253 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.472 -6.839 2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.025 -6.938 1.200 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -10.954 -7.421 -1.382 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.708 -8.173 1.272 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -10.007 -9.016 -2.993 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.756 -9.764 -0.338 1.00 0.00 H new ATOM 0 HZ PHE A 33 -7.904 -10.186 -2.475 1.00 0.00 H new ATOM 489 N LEU A 34 -9.433 -4.143 2.740 1.00 0.00 N ATOM 490 CA LEU A 34 -9.812 -3.402 3.937 1.00 0.00 C ATOM 491 C LEU A 34 -9.425 -1.926 3.864 1.00 0.00 C ATOM 492 O LEU A 34 -9.847 -1.134 4.708 1.00 0.00 O ATOM 493 CB LEU A 34 -9.197 -4.035 5.193 1.00 0.00 C ATOM 494 CG LEU A 34 -9.682 -5.451 5.537 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.190 -5.555 5.382 1.00 0.00 C ATOM 496 CD2 LEU A 34 -8.981 -6.497 4.681 1.00 0.00 C ATOM 0 H LEU A 34 -8.475 -4.492 2.742 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.899 -3.456 3.997 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.114 -4.063 5.069 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.404 -3.385 6.043 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.428 -5.646 6.579 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.512 -6.566 5.631 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.674 -4.845 6.052 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.466 -5.329 4.352 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.345 -7.489 4.948 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.189 -6.305 3.628 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.906 -6.447 4.853 1.00 0.00 H new ATOM 508 N GLY A 35 -8.634 -1.540 2.873 1.00 0.00 N ATOM 509 CA GLY A 35 -8.256 -0.147 2.774 1.00 0.00 C ATOM 510 C GLY A 35 -7.144 0.113 1.780 1.00 0.00 C ATOM 511 O GLY A 35 -7.154 -0.412 0.668 1.00 0.00 O ATOM 0 H GLY A 35 -8.255 -2.152 2.151 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -9.130 0.438 2.489 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.943 0.206 3.757 1.00 0.00 H new ATOM 515 N THR A 36 -6.173 0.904 2.198 1.00 0.00 N ATOM 516 CA THR A 36 -5.137 1.386 1.300 1.00 0.00 C ATOM 517 C THR A 36 -3.906 0.498 1.377 1.00 0.00 C ATOM 518 O THR A 36 -3.492 0.102 2.454 1.00 0.00 O ATOM 519 CB THR A 36 -4.739 2.833 1.656 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.916 3.639 1.799 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.840 3.432 0.585 1.00 0.00 C ATOM 0 H THR A 36 -6.079 1.229 3.160 1.00 0.00 H new ATOM 0 HA THR A 36 -5.537 1.361 0.286 1.00 0.00 H new ATOM 0 HB THR A 36 -4.189 2.813 2.597 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.805 4.248 2.559 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.575 4.452 0.862 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.934 2.833 0.494 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.367 3.440 -0.369 1.00 0.00 H new ATOM 529 N CYS A 37 -3.331 0.176 0.238 1.00 0.00 N ATOM 530 CA CYS A 37 -2.115 -0.611 0.208 1.00 0.00 C ATOM 531 C CYS A 37 -0.932 0.270 -0.155 1.00 0.00 C ATOM 532 O CYS A 37 -0.981 1.023 -1.128 1.00 0.00 O ATOM 533 CB CYS A 37 -2.245 -1.763 -0.787 1.00 0.00 C ATOM 534 SG CYS A 37 -0.690 -2.656 -1.095 1.00 0.00 S ATOM 0 H CYS A 37 -3.685 0.446 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.949 -1.032 1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.989 -2.468 -0.416 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.621 -1.372 -1.733 1.00 0.00 H new ATOM 539 N CYS A 38 0.115 0.195 0.643 1.00 0.00 N ATOM 540 CA CYS A 38 1.320 0.956 0.387 1.00 0.00 C ATOM 541 C CYS A 38 2.512 0.011 0.310 1.00 0.00 C ATOM 542 O CYS A 38 2.831 -0.688 1.276 1.00 0.00 O ATOM 543 CB CYS A 38 1.514 2.005 1.482 1.00 0.00 C ATOM 544 SG CYS A 38 0.150 3.208 1.609 1.00 0.00 S ATOM 0 H CYS A 38 0.154 -0.389 1.478 1.00 0.00 H new ATOM 0 HA CYS A 38 1.232 1.476 -0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.628 1.498 2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.443 2.543 1.294 1.00 0.00 H new ATOM 549 N THR A 39 3.163 -0.025 -0.842 1.00 0.00 N ATOM 550 CA THR A 39 4.201 -1.008 -1.081 1.00 0.00 C ATOM 551 C THR A 39 5.555 -0.381 -1.414 1.00 0.00 C ATOM 552 O THR A 39 5.698 0.362 -2.388 1.00 0.00 O ATOM 553 CB THR A 39 3.786 -1.970 -2.211 1.00 0.00 C ATOM 554 OG1 THR A 39 3.130 -1.245 -3.261 1.00 0.00 O ATOM 555 CG2 THR A 39 2.865 -3.062 -1.684 1.00 0.00 C ATOM 0 H THR A 39 2.991 0.612 -1.620 1.00 0.00 H new ATOM 0 HA THR A 39 4.319 -1.559 -0.148 1.00 0.00 H new ATOM 0 HB THR A 39 4.687 -2.439 -2.606 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.396 -1.785 -3.622 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.586 -3.728 -2.500 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.381 -3.632 -0.911 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.968 -2.609 -1.263 1.00 0.00 H new ATOM 563 N PRO A 40 6.552 -0.610 -0.552 1.00 0.00 N ATOM 564 CA PRO A 40 7.947 -0.412 -0.880 1.00 0.00 C ATOM 565 C PRO A 40 8.614 -1.742 -1.255 1.00 0.00 C ATOM 566 O PRO A 40 8.420 -2.254 -2.358 1.00 0.00 O ATOM 567 CB PRO A 40 8.506 0.148 0.426 1.00 0.00 C ATOM 568 CG PRO A 40 7.634 -0.424 1.511 1.00 0.00 C ATOM 569 CD PRO A 40 6.408 -1.021 0.848 1.00 0.00 C ATOM 0 HA PRO A 40 8.114 0.240 -1.737 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.547 -0.143 0.564 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.476 1.238 0.431 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.174 -1.185 2.074 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.346 0.352 2.220 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.384 -2.106 0.949 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.486 -0.639 1.287 1.00 0.00 H new ATOM 577 N ALA A 41 9.374 -2.314 -0.326 1.00 0.00 N ATOM 578 CA ALA A 41 9.926 -3.649 -0.502 1.00 0.00 C ATOM 579 C ALA A 41 9.758 -4.463 0.773 1.00 0.00 C ATOM 580 O ALA A 41 10.210 -5.604 0.866 1.00 0.00 O ATOM 581 CB ALA A 41 11.392 -3.574 -0.905 1.00 0.00 C ATOM 0 H ALA A 41 9.621 -1.870 0.559 1.00 0.00 H new ATOM 0 HA ALA A 41 9.380 -4.147 -1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.787 -4.582 -1.032 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.484 -3.028 -1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.957 -3.058 -0.128 1.00 0.00 H new ATOM 587 N ASP A 42 9.062 -3.867 1.731 1.00 0.00 N ATOM 588 CA ASP A 42 8.889 -4.441 3.062 1.00 0.00 C ATOM 589 C ASP A 42 7.692 -3.811 3.755 1.00 0.00 C ATOM 590 O ASP A 42 6.627 -4.450 3.797 1.00 0.00 O ATOM 591 CB ASP A 42 10.128 -4.229 3.938 1.00 0.00 C ATOM 592 CG ASP A 42 11.229 -5.233 3.680 1.00 0.00 C ATOM 593 OD1 ASP A 42 11.009 -6.441 3.911 1.00 0.00 O ATOM 594 OD2 ASP A 42 12.333 -4.814 3.269 1.00 0.00 O ATOM 595 OXT ASP A 42 7.830 -2.668 4.251 1.00 0.00 O ATOM 0 H ASP A 42 8.598 -2.967 1.608 1.00 0.00 H new ATOM 0 HA ASP A 42 8.731 -5.511 2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.516 -3.225 3.768 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.835 -4.284 4.987 1.00 0.00 H new