USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 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 Set 1.1: A 9 SER OG : rot 114:sc= 1.03 USER MOD Set 1.2: A 39 THR OG1 : rot -145:sc= 1.26 USER MOD Single : A 2 THR OG1 : rot -30:sc= 0.0902 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 124:sc= 0.0972 USER MOD Single : A 16 TYR OH : rot 58:sc= 1 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0118 USER MOD Single : A 26 TYR OH : rot 165:sc= 0.957 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 47:sc= 0.354 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 167:sc= 0.758 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.765 -6.403 8.709 1.00 0.00 N ATOM 11 CA THR A 2 -0.255 -6.534 7.678 1.00 0.00 C ATOM 12 C THR A 2 0.367 -6.391 6.288 1.00 0.00 C ATOM 13 O THR A 2 0.150 -5.400 5.588 1.00 0.00 O ATOM 14 CB THR A 2 -1.370 -5.491 7.880 1.00 0.00 C ATOM 15 OG1 THR A 2 -0.799 -4.229 8.260 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.357 -5.951 8.943 1.00 0.00 C ATOM 0 HA THR A 2 -0.697 -7.527 7.758 1.00 0.00 H new ATOM 0 HB THR A 2 -1.906 -5.377 6.938 1.00 0.00 H new ATOM 0 HG1 THR A 2 0.029 -4.382 8.762 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.135 -5.198 9.068 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.810 -6.893 8.635 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.834 -6.092 9.889 1.00 0.00 H new ATOM 24 N ALA A 3 1.147 -7.396 5.909 1.00 0.00 N ATOM 25 CA ALA A 3 1.921 -7.356 4.680 1.00 0.00 C ATOM 26 C ALA A 3 1.061 -7.635 3.456 1.00 0.00 C ATOM 27 O ALA A 3 0.221 -8.534 3.458 1.00 0.00 O ATOM 28 CB ALA A 3 3.066 -8.352 4.754 1.00 0.00 C ATOM 0 H ALA A 3 1.259 -8.257 6.444 1.00 0.00 H new ATOM 0 HA ALA A 3 2.322 -6.348 4.575 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.641 -8.315 3.829 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.714 -8.100 5.594 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.666 -9.356 4.893 1.00 0.00 H new ATOM 34 N CYS A 4 1.291 -6.859 2.414 1.00 0.00 N ATOM 35 CA CYS A 4 0.617 -7.046 1.143 1.00 0.00 C ATOM 36 C CYS A 4 1.603 -6.786 0.013 1.00 0.00 C ATOM 37 O CYS A 4 2.622 -6.121 0.213 1.00 0.00 O ATOM 38 CB CYS A 4 -0.587 -6.106 1.024 1.00 0.00 C ATOM 39 SG CYS A 4 -0.173 -4.334 1.144 1.00 0.00 S ATOM 0 H CYS A 4 1.951 -6.081 2.425 1.00 0.00 H new ATOM 0 HA CYS A 4 0.251 -8.071 1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.081 -6.287 0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.304 -6.353 1.807 1.00 0.00 H new ATOM 44 N SER A 5 1.321 -7.321 -1.161 1.00 0.00 N ATOM 45 CA SER A 5 2.191 -7.123 -2.304 1.00 0.00 C ATOM 46 C SER A 5 1.386 -6.973 -3.587 1.00 0.00 C ATOM 47 O SER A 5 0.458 -7.742 -3.849 1.00 0.00 O ATOM 48 CB SER A 5 3.175 -8.290 -2.413 1.00 0.00 C ATOM 49 OG SER A 5 2.522 -9.531 -2.194 1.00 0.00 O ATOM 0 H SER A 5 0.498 -7.894 -1.347 1.00 0.00 H new ATOM 0 HA SER A 5 2.752 -6.200 -2.159 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.638 -8.288 -3.400 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.976 -8.164 -1.685 1.00 0.00 H new ATOM 0 HG SER A 5 3.172 -10.261 -2.271 1.00 0.00 H new ATOM 55 N CYS A 6 1.736 -5.975 -4.383 1.00 0.00 N ATOM 56 CA CYS A 6 1.062 -5.746 -5.649 1.00 0.00 C ATOM 57 C CYS A 6 2.093 -5.493 -6.739 1.00 0.00 C ATOM 58 O CYS A 6 3.041 -4.723 -6.549 1.00 0.00 O ATOM 59 CB CYS A 6 0.070 -4.580 -5.544 1.00 0.00 C ATOM 60 SG CYS A 6 0.787 -3.019 -4.931 1.00 0.00 S ATOM 0 H CYS A 6 2.482 -5.312 -4.174 1.00 0.00 H new ATOM 0 HA CYS A 6 0.489 -6.636 -5.908 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.365 -4.402 -6.527 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.745 -4.873 -4.883 1.00 0.00 H new ATOM 65 N GLY A 7 1.926 -6.169 -7.864 1.00 0.00 N ATOM 66 CA GLY A 7 2.894 -6.077 -8.934 1.00 0.00 C ATOM 67 C GLY A 7 4.221 -6.685 -8.534 1.00 0.00 C ATOM 68 O GLY A 7 4.366 -7.906 -8.504 1.00 0.00 O ATOM 0 H GLY A 7 1.134 -6.782 -8.055 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.511 -6.587 -9.818 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.039 -5.032 -9.206 1.00 0.00 H new ATOM 72 N ASN A 8 5.181 -5.836 -8.203 1.00 0.00 N ATOM 73 CA ASN A 8 6.489 -6.299 -7.771 1.00 0.00 C ATOM 74 C ASN A 8 6.904 -5.624 -6.470 1.00 0.00 C ATOM 75 O ASN A 8 8.047 -5.751 -6.036 1.00 0.00 O ATOM 76 CB ASN A 8 7.548 -6.037 -8.848 1.00 0.00 C ATOM 77 CG ASN A 8 7.421 -6.973 -10.030 1.00 0.00 C ATOM 78 OD1 ASN A 8 6.714 -6.684 -10.996 1.00 0.00 O ATOM 79 ND2 ASN A 8 8.109 -8.102 -9.967 1.00 0.00 N ATOM 0 H ASN A 8 5.078 -4.821 -8.225 1.00 0.00 H new ATOM 0 HA ASN A 8 6.416 -7.374 -7.603 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.462 -5.007 -9.194 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.540 -6.144 -8.410 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.065 -8.770 -10.737 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.683 -8.304 -9.149 1.00 0.00 H new ATOM 86 N SER A 9 5.977 -4.907 -5.841 1.00 0.00 N ATOM 87 CA SER A 9 6.295 -4.193 -4.615 1.00 0.00 C ATOM 88 C SER A 9 5.619 -4.835 -3.403 1.00 0.00 C ATOM 89 O SER A 9 4.454 -5.245 -3.464 1.00 0.00 O ATOM 90 CB SER A 9 5.912 -2.715 -4.748 1.00 0.00 C ATOM 91 OG SER A 9 4.617 -2.560 -5.310 1.00 0.00 O ATOM 0 H SER A 9 5.012 -4.807 -6.157 1.00 0.00 H new ATOM 0 HA SER A 9 7.371 -4.256 -4.453 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.943 -2.241 -3.767 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.644 -2.203 -5.373 1.00 0.00 H new ATOM 0 HG SER A 9 4.017 -2.163 -4.644 1.00 0.00 H new ATOM 97 N LYS A 10 6.373 -4.923 -2.309 1.00 0.00 N ATOM 98 CA LYS A 10 5.900 -5.544 -1.068 1.00 0.00 C ATOM 99 C LYS A 10 5.857 -4.517 0.050 1.00 0.00 C ATOM 100 O LYS A 10 6.789 -3.733 0.199 1.00 0.00 O ATOM 101 CB LYS A 10 6.839 -6.673 -0.639 1.00 0.00 C ATOM 102 CG LYS A 10 6.866 -7.869 -1.574 1.00 0.00 C ATOM 103 CD LYS A 10 8.066 -8.759 -1.287 1.00 0.00 C ATOM 104 CE LYS A 10 8.108 -9.214 0.164 1.00 0.00 C ATOM 105 NZ LYS A 10 9.388 -9.899 0.489 1.00 0.00 N ATOM 0 H LYS A 10 7.327 -4.567 -2.255 1.00 0.00 H new ATOM 0 HA LYS A 10 4.902 -5.941 -1.255 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.850 -6.273 -0.554 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.546 -7.013 0.354 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.947 -8.444 -1.461 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.902 -7.526 -2.608 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.034 -9.632 -1.939 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.982 -8.218 -1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.980 -8.353 0.819 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.274 -9.889 0.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.380 -10.195 1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.498 -10.735 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.182 -9.246 0.328 1.00 0.00 H new ATOM 119 N GLY A 11 4.796 -4.526 0.841 1.00 0.00 N ATOM 120 CA GLY A 11 4.701 -3.588 1.938 1.00 0.00 C ATOM 121 C GLY A 11 3.560 -3.883 2.882 1.00 0.00 C ATOM 122 O GLY A 11 3.247 -5.040 3.151 1.00 0.00 O ATOM 0 H GLY A 11 4.004 -5.161 0.744 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.637 -3.598 2.497 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.580 -2.582 1.537 1.00 0.00 H new ATOM 126 N ILE A 12 2.931 -2.827 3.371 1.00 0.00 N ATOM 127 CA ILE A 12 1.916 -2.938 4.404 1.00 0.00 C ATOM 128 C ILE A 12 0.632 -2.252 3.956 1.00 0.00 C ATOM 129 O ILE A 12 0.669 -1.123 3.460 1.00 0.00 O ATOM 130 CB ILE A 12 2.406 -2.289 5.722 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.664 -3.000 6.241 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.311 -2.299 6.783 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.457 -4.469 6.551 1.00 0.00 C ATOM 0 H ILE A 12 3.109 -1.871 3.063 1.00 0.00 H new ATOM 0 HA ILE A 12 1.723 -3.997 4.577 1.00 0.00 H new ATOM 0 HB ILE A 12 2.658 -1.250 5.508 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.456 -2.904 5.498 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.009 -2.494 7.143 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.685 -1.837 7.696 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.448 -1.740 6.421 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.016 -3.327 6.991 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.391 -4.900 6.912 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.689 -4.574 7.317 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.142 -4.991 5.647 1.00 0.00 H new ATOM 145 N TYR A 13 -0.498 -2.928 4.110 1.00 0.00 N ATOM 146 CA TYR A 13 -1.766 -2.313 3.766 1.00 0.00 C ATOM 147 C TYR A 13 -2.395 -1.695 5.003 1.00 0.00 C ATOM 148 O TYR A 13 -2.334 -2.255 6.103 1.00 0.00 O ATOM 149 CB TYR A 13 -2.732 -3.304 3.090 1.00 0.00 C ATOM 150 CG TYR A 13 -3.529 -4.187 4.028 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.999 -5.373 4.522 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.823 -3.837 4.406 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.735 -6.186 5.363 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.559 -4.646 5.249 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.011 -5.817 5.725 1.00 0.00 C ATOM 156 OH TYR A 13 -5.748 -6.627 6.562 1.00 0.00 O ATOM 0 H TYR A 13 -0.561 -3.883 4.464 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.567 -1.527 3.037 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.430 -2.739 2.472 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.157 -3.943 2.419 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.997 -5.664 4.244 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.257 -2.920 4.035 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.311 -7.107 5.735 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.561 -4.362 5.534 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.034 -6.113 7.346 1.00 0.00 H new ATOM 166 N TRP A 14 -2.974 -0.530 4.814 1.00 0.00 N ATOM 167 CA TRP A 14 -3.593 0.216 5.891 1.00 0.00 C ATOM 168 C TRP A 14 -5.104 0.131 5.761 1.00 0.00 C ATOM 169 O TRP A 14 -5.626 0.017 4.653 1.00 0.00 O ATOM 170 CB TRP A 14 -3.140 1.677 5.838 1.00 0.00 C ATOM 171 CG TRP A 14 -1.669 1.863 6.044 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.667 1.485 5.198 1.00 0.00 C ATOM 173 CD2 TRP A 14 -1.036 2.495 7.163 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.551 1.820 5.731 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.352 2.446 6.935 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.507 3.093 8.337 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.273 2.971 7.838 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.591 3.616 9.232 1.00 0.00 C ATOM 179 CH2 TRP A 14 0.784 3.551 8.978 1.00 0.00 C ATOM 0 H TRP A 14 -3.030 -0.070 3.905 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.292 -0.209 6.848 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.418 2.099 4.872 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.678 2.242 6.599 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.812 0.994 4.247 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.457 1.634 5.302 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.566 3.145 8.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.335 2.922 7.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.942 4.082 10.141 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.474 3.967 9.697 1.00 0.00 H new ATOM 190 N PHE A 15 -5.803 0.197 6.883 1.00 0.00 N ATOM 191 CA PHE A 15 -7.248 0.038 6.888 1.00 0.00 C ATOM 192 C PHE A 15 -7.951 1.325 6.473 1.00 0.00 C ATOM 193 O PHE A 15 -8.167 2.220 7.294 1.00 0.00 O ATOM 194 CB PHE A 15 -7.737 -0.418 8.264 1.00 0.00 C ATOM 195 CG PHE A 15 -7.327 -1.822 8.606 1.00 0.00 C ATOM 196 CD1 PHE A 15 -8.118 -2.895 8.224 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.159 -2.073 9.311 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.751 -4.190 8.531 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.785 -3.368 9.621 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.584 -4.428 9.233 1.00 0.00 C ATOM 0 H PHE A 15 -5.392 0.360 7.802 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.498 -0.731 6.157 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.349 0.261 9.023 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.824 -0.346 8.298 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -9.033 -2.715 7.679 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.535 -1.248 9.621 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.375 -5.016 8.223 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.870 -3.551 10.165 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.297 -5.440 9.478 1.00 0.00 H new ATOM 210 N TYR A 16 -8.289 1.390 5.187 1.00 0.00 N ATOM 211 CA TYR A 16 -9.032 2.504 4.594 1.00 0.00 C ATOM 212 C TYR A 16 -8.405 3.858 4.916 1.00 0.00 C ATOM 213 O TYR A 16 -8.892 4.590 5.806 1.00 0.00 O ATOM 214 CB TYR A 16 -10.498 2.462 5.036 1.00 0.00 C ATOM 215 CG TYR A 16 -11.204 1.192 4.616 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.563 0.981 3.290 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.497 0.197 5.540 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.195 -0.183 2.897 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.126 -0.973 5.153 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.475 -1.157 3.833 1.00 0.00 C ATOM 221 OH TYR A 16 -13.094 -2.321 3.443 1.00 0.00 O ATOM 0 H TYR A 16 -8.051 0.660 4.516 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.985 2.386 3.511 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.548 2.558 6.121 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.023 3.320 4.616 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.344 1.740 2.554 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.230 0.339 6.577 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.468 -0.330 1.863 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.343 -1.739 5.883 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.554 -2.765 2.756 1.00 0.00 H new ATOM 231 N ARG A 17 -7.327 4.188 4.184 1.00 0.00 N ATOM 232 CA ARG A 17 -6.638 5.455 4.375 1.00 0.00 C ATOM 233 C ARG A 17 -6.740 6.295 3.107 1.00 0.00 C ATOM 234 O ARG A 17 -6.300 5.867 2.039 1.00 0.00 O ATOM 235 CB ARG A 17 -5.167 5.224 4.732 1.00 0.00 C ATOM 236 CG ARG A 17 -4.958 4.371 5.975 1.00 0.00 C ATOM 237 CD ARG A 17 -5.577 4.997 7.214 1.00 0.00 C ATOM 238 NE ARG A 17 -5.262 4.241 8.426 1.00 0.00 N ATOM 239 CZ ARG A 17 -5.034 4.803 9.612 1.00 0.00 C ATOM 240 NH1 ARG A 17 -5.123 6.118 9.750 1.00 0.00 N ATOM 241 NH2 ARG A 17 -4.728 4.047 10.658 1.00 0.00 N ATOM 0 H ARG A 17 -6.924 3.592 3.461 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.113 5.987 5.200 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.670 4.746 3.888 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.684 6.190 4.881 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.392 3.384 5.813 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -3.890 4.226 6.138 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.217 6.020 7.321 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.659 5.051 7.091 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.214 3.224 8.359 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -5.366 6.700 8.948 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.948 6.548 10.658 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.667 3.034 10.555 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.554 4.479 11.566 1.00 0.00 H new ATOM 255 N PRO A 18 -7.309 7.507 3.211 1.00 0.00 N ATOM 256 CA PRO A 18 -7.557 8.384 2.054 1.00 0.00 C ATOM 257 C PRO A 18 -6.276 8.812 1.341 1.00 0.00 C ATOM 258 O PRO A 18 -6.331 9.359 0.218 1.00 0.00 O ATOM 259 CB PRO A 18 -8.252 9.607 2.664 1.00 0.00 C ATOM 260 CG PRO A 18 -8.743 9.156 3.996 1.00 0.00 C ATOM 261 CD PRO A 18 -7.767 8.119 4.466 1.00 0.00 C ATOM 0 HA PRO A 18 -8.145 7.872 1.293 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.561 10.444 2.762 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.075 9.946 2.035 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.794 9.990 4.696 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.748 8.741 3.921 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.942 8.563 5.023 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.239 7.388 5.123 1.00 0.00 H new ATOM 269 N SER A 19 -5.132 8.562 1.992 1.00 0.00 N ATOM 270 CA SER A 19 -3.838 8.896 1.424 1.00 0.00 C ATOM 271 C SER A 19 -2.798 7.888 1.883 1.00 0.00 C ATOM 272 O SER A 19 -2.864 7.388 3.007 1.00 0.00 O ATOM 273 CB SER A 19 -3.415 10.308 1.842 1.00 0.00 C ATOM 274 OG SER A 19 -4.381 11.265 1.446 1.00 0.00 O ATOM 0 H SER A 19 -5.086 8.128 2.914 1.00 0.00 H new ATOM 0 HA SER A 19 -3.916 8.864 0.337 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.282 10.346 2.923 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.452 10.551 1.393 1.00 0.00 H new ATOM 0 HG SER A 19 -4.090 12.158 1.725 1.00 0.00 H new ATOM 280 N CYS A 20 -1.857 7.574 1.010 1.00 0.00 N ATOM 281 CA CYS A 20 -0.768 6.679 1.354 1.00 0.00 C ATOM 282 C CYS A 20 0.484 7.478 1.684 1.00 0.00 C ATOM 283 O CYS A 20 0.965 8.258 0.859 1.00 0.00 O ATOM 284 CB CYS A 20 -0.484 5.714 0.199 1.00 0.00 C ATOM 285 SG CYS A 20 0.935 4.600 0.479 1.00 0.00 S ATOM 0 H CYS A 20 -1.826 7.928 0.054 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.060 6.100 2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.374 5.111 0.018 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.302 6.293 -0.706 1.00 0.00 H new ATOM 290 N PRO A 21 1.021 7.314 2.903 1.00 0.00 N ATOM 291 CA PRO A 21 2.251 7.986 3.312 1.00 0.00 C ATOM 292 C PRO A 21 3.471 7.422 2.586 1.00 0.00 C ATOM 293 O PRO A 21 4.155 6.527 3.087 1.00 0.00 O ATOM 294 CB PRO A 21 2.330 7.709 4.816 1.00 0.00 C ATOM 295 CG PRO A 21 1.544 6.459 5.021 1.00 0.00 C ATOM 296 CD PRO A 21 0.464 6.462 3.971 1.00 0.00 C ATOM 0 HA PRO A 21 2.243 9.050 3.073 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.363 7.583 5.140 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.914 8.536 5.392 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.180 5.579 4.922 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.113 6.430 6.022 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.252 5.455 3.611 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.471 6.865 4.359 1.00 0.00 H new ATOM 304 N THR A 22 3.761 7.974 1.417 1.00 0.00 N ATOM 305 CA THR A 22 4.851 7.485 0.588 1.00 0.00 C ATOM 306 C THR A 22 6.189 7.961 1.133 1.00 0.00 C ATOM 307 O THR A 22 7.250 7.514 0.704 1.00 0.00 O ATOM 308 CB THR A 22 4.693 7.964 -0.867 1.00 0.00 C ATOM 309 OG1 THR A 22 4.444 9.380 -0.888 1.00 0.00 O ATOM 310 CG2 THR A 22 3.555 7.228 -1.561 1.00 0.00 C ATOM 0 H THR A 22 3.253 8.765 1.020 1.00 0.00 H new ATOM 0 HA THR A 22 4.820 6.396 0.607 1.00 0.00 H new ATOM 0 HB THR A 22 5.617 7.749 -1.403 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.346 9.681 -1.815 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.464 7.584 -2.587 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.763 6.158 -1.565 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.623 7.414 -1.028 1.00 0.00 H new ATOM 318 N ASP A 23 6.123 8.853 2.111 1.00 0.00 N ATOM 319 CA ASP A 23 7.316 9.356 2.770 1.00 0.00 C ATOM 320 C ASP A 23 7.813 8.337 3.792 1.00 0.00 C ATOM 321 O ASP A 23 8.930 8.429 4.296 1.00 0.00 O ATOM 322 CB ASP A 23 7.016 10.695 3.448 1.00 0.00 C ATOM 323 CG ASP A 23 8.244 11.325 4.065 1.00 0.00 C ATOM 324 OD1 ASP A 23 9.058 11.902 3.317 1.00 0.00 O ATOM 325 OD2 ASP A 23 8.400 11.246 5.299 1.00 0.00 O ATOM 0 H ASP A 23 5.250 9.244 2.466 1.00 0.00 H new ATOM 0 HA ASP A 23 8.097 9.513 2.026 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.590 11.381 2.716 1.00 0.00 H new ATOM 0 HB3 ASP A 23 6.262 10.545 4.221 1.00 0.00 H new ATOM 330 N ARG A 24 6.982 7.342 4.070 1.00 0.00 N ATOM 331 CA ARG A 24 7.335 6.288 5.008 1.00 0.00 C ATOM 332 C ARG A 24 7.918 5.099 4.246 1.00 0.00 C ATOM 333 O ARG A 24 7.701 3.945 4.605 1.00 0.00 O ATOM 334 CB ARG A 24 6.101 5.858 5.816 1.00 0.00 C ATOM 335 CG ARG A 24 6.345 5.752 7.318 1.00 0.00 C ATOM 336 CD ARG A 24 7.314 4.631 7.672 1.00 0.00 C ATOM 337 NE ARG A 24 6.757 3.300 7.414 1.00 0.00 N ATOM 338 CZ ARG A 24 7.494 2.217 7.150 1.00 0.00 C ATOM 339 NH1 ARG A 24 8.821 2.286 7.174 1.00 0.00 N ATOM 340 NH2 ARG A 24 6.894 1.061 6.886 1.00 0.00 N ATOM 0 H ARG A 24 6.055 7.244 3.657 1.00 0.00 H new ATOM 0 HA ARG A 24 8.084 6.664 5.705 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.297 6.573 5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 24 5.756 4.892 5.446 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.739 6.699 7.687 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.396 5.582 7.826 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.232 4.754 7.097 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.585 4.709 8.725 1.00 0.00 H new ATOM 0 HE ARG A 24 5.743 3.194 7.437 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.282 3.169 7.395 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.379 1.456 6.972 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.876 1.003 6.886 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.452 0.231 6.684 1.00 0.00 H new ATOM 354 N GLY A 25 8.623 5.393 3.161 1.00 0.00 N ATOM 355 CA GLY A 25 9.301 4.356 2.407 1.00 0.00 C ATOM 356 C GLY A 25 8.439 3.765 1.311 1.00 0.00 C ATOM 357 O GLY A 25 8.968 3.328 0.270 1.00 0.00 O ATOM 0 H GLY A 25 8.738 6.336 2.788 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.208 4.769 1.966 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.610 3.562 3.087 1.00 0.00 H new ATOM 361 N TYR A 26 7.114 3.756 1.547 1.00 0.00 N ATOM 362 CA TYR A 26 6.166 3.163 0.612 1.00 0.00 C ATOM 363 C TYR A 26 6.264 3.833 -0.754 1.00 0.00 C ATOM 364 O TYR A 26 6.229 5.057 -0.855 1.00 0.00 O ATOM 365 CB TYR A 26 4.743 3.284 1.155 1.00 0.00 C ATOM 366 CG TYR A 26 4.585 2.750 2.565 1.00 0.00 C ATOM 367 CD1 TYR A 26 4.850 1.420 2.862 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.167 3.578 3.597 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.708 0.933 4.147 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.022 3.101 4.883 1.00 0.00 C ATOM 371 CZ TYR A 26 4.291 1.778 5.152 1.00 0.00 C ATOM 372 OH TYR A 26 4.158 1.298 6.435 1.00 0.00 O ATOM 0 H TYR A 26 6.684 4.156 2.381 1.00 0.00 H new ATOM 0 HA TYR A 26 6.413 2.108 0.497 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.444 4.332 1.136 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.063 2.747 0.493 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.173 0.755 2.075 1.00 0.00 H new ATOM 0 HD2 TYR A 26 3.951 4.616 3.389 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.922 -0.103 4.362 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.699 3.762 5.674 1.00 0.00 H new ATOM 0 HH TYR A 26 4.093 2.050 7.060 1.00 0.00 H new ATOM 382 N THR A 27 6.393 3.030 -1.797 1.00 0.00 N ATOM 383 CA THR A 27 6.585 3.554 -3.138 1.00 0.00 C ATOM 384 C THR A 27 5.300 3.437 -3.954 1.00 0.00 C ATOM 385 O THR A 27 4.935 4.347 -4.699 1.00 0.00 O ATOM 386 CB THR A 27 7.736 2.806 -3.840 1.00 0.00 C ATOM 387 OG1 THR A 27 8.911 2.872 -3.020 1.00 0.00 O ATOM 388 CG2 THR A 27 8.036 3.403 -5.210 1.00 0.00 C ATOM 0 H THR A 27 6.368 2.012 -1.740 1.00 0.00 H new ATOM 0 HA THR A 27 6.845 4.610 -3.062 1.00 0.00 H new ATOM 0 HB THR A 27 7.433 1.769 -3.984 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.645 2.396 -3.462 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.852 2.851 -5.676 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.148 3.337 -5.838 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.323 4.448 -5.096 1.00 0.00 H new ATOM 396 N GLY A 28 4.612 2.322 -3.794 1.00 0.00 N ATOM 397 CA GLY A 28 3.385 2.098 -4.516 1.00 0.00 C ATOM 398 C GLY A 28 2.187 2.121 -3.599 1.00 0.00 C ATOM 399 O GLY A 28 2.291 1.758 -2.428 1.00 0.00 O ATOM 0 H GLY A 28 4.885 1.562 -3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.270 2.862 -5.285 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.434 1.137 -5.027 1.00 0.00 H new ATOM 403 N SER A 29 1.058 2.552 -4.124 1.00 0.00 N ATOM 404 CA SER A 29 -0.171 2.605 -3.356 1.00 0.00 C ATOM 405 C SER A 29 -1.291 1.896 -4.106 1.00 0.00 C ATOM 406 O SER A 29 -1.996 2.498 -4.920 1.00 0.00 O ATOM 407 CB SER A 29 -0.549 4.058 -3.059 1.00 0.00 C ATOM 408 OG SER A 29 -0.579 4.836 -4.245 1.00 0.00 O ATOM 0 H SER A 29 0.966 2.873 -5.088 1.00 0.00 H new ATOM 0 HA SER A 29 -0.016 2.092 -2.407 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.525 4.090 -2.576 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.168 4.487 -2.359 1.00 0.00 H new ATOM 0 HG SER A 29 -1.069 4.351 -4.942 1.00 0.00 H new ATOM 414 N CYS A 30 -1.432 0.611 -3.839 1.00 0.00 N ATOM 415 CA CYS A 30 -2.459 -0.198 -4.473 1.00 0.00 C ATOM 416 C CYS A 30 -3.669 -0.287 -3.554 1.00 0.00 C ATOM 417 O CYS A 30 -3.520 -0.309 -2.335 1.00 0.00 O ATOM 418 CB CYS A 30 -1.907 -1.596 -4.770 1.00 0.00 C ATOM 419 SG CYS A 30 -0.381 -1.585 -5.774 1.00 0.00 S ATOM 0 H CYS A 30 -0.843 0.100 -3.181 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.761 0.262 -5.414 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.708 -2.106 -3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.670 -2.175 -5.291 1.00 0.00 H new ATOM 424 N ARG A 31 -4.866 -0.321 -4.113 1.00 0.00 N ATOM 425 CA ARG A 31 -6.058 -0.400 -3.289 1.00 0.00 C ATOM 426 C ARG A 31 -6.312 -1.845 -2.900 1.00 0.00 C ATOM 427 O ARG A 31 -6.425 -2.725 -3.755 1.00 0.00 O ATOM 428 CB ARG A 31 -7.282 0.195 -4.000 1.00 0.00 C ATOM 429 CG ARG A 31 -8.518 0.313 -3.108 1.00 0.00 C ATOM 430 CD ARG A 31 -9.306 -0.991 -3.030 1.00 0.00 C ATOM 431 NE ARG A 31 -10.282 -0.989 -1.943 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.600 -0.890 -2.122 1.00 0.00 C ATOM 433 NH1 ARG A 31 -12.103 -0.788 -3.350 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.411 -0.911 -1.074 1.00 0.00 N ATOM 0 H ARG A 31 -5.037 -0.296 -5.118 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.892 0.192 -2.389 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.024 1.183 -4.380 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.526 -0.425 -4.863 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.212 0.610 -2.105 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.165 1.103 -3.491 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.821 -1.158 -3.976 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.615 -1.822 -2.892 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.934 -1.068 -0.988 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.480 -0.785 -4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.111 -0.712 -3.483 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.027 -1.003 -0.134 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -13.419 -0.835 -1.208 1.00 0.00 H new ATOM 448 N TYR A 32 -6.395 -2.078 -1.605 1.00 0.00 N ATOM 449 CA TYR A 32 -6.649 -3.400 -1.080 1.00 0.00 C ATOM 450 C TYR A 32 -8.063 -3.439 -0.515 1.00 0.00 C ATOM 451 O TYR A 32 -8.590 -2.394 -0.138 1.00 0.00 O ATOM 452 CB TYR A 32 -5.623 -3.738 0.008 1.00 0.00 C ATOM 453 CG TYR A 32 -5.539 -5.209 0.348 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.763 -6.065 -0.418 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.235 -5.739 1.427 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.675 -7.411 -0.117 1.00 0.00 C ATOM 457 CE2 TYR A 32 -6.152 -7.083 1.736 1.00 0.00 C ATOM 458 CZ TYR A 32 -5.374 -7.916 0.959 1.00 0.00 C ATOM 459 OH TYR A 32 -5.296 -9.257 1.263 1.00 0.00 O ATOM 0 H TYR A 32 -6.288 -1.357 -0.891 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.557 -4.141 -1.874 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.640 -3.395 -0.316 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.872 -3.182 0.912 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.218 -5.673 -1.264 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.850 -5.091 2.033 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -4.062 -8.064 -0.721 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.694 -7.480 2.582 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.848 -9.447 2.051 1.00 0.00 H new ATOM 469 N PHE A 33 -8.677 -4.610 -0.463 1.00 0.00 N ATOM 470 CA PHE A 33 -10.058 -4.735 0.012 1.00 0.00 C ATOM 471 C PHE A 33 -10.270 -4.004 1.340 1.00 0.00 C ATOM 472 O PHE A 33 -11.292 -3.345 1.545 1.00 0.00 O ATOM 473 CB PHE A 33 -10.433 -6.209 0.164 1.00 0.00 C ATOM 474 CG PHE A 33 -10.365 -6.977 -1.124 1.00 0.00 C ATOM 475 CD1 PHE A 33 -11.450 -7.009 -1.984 1.00 0.00 C ATOM 476 CD2 PHE A 33 -9.213 -7.661 -1.479 1.00 0.00 C ATOM 477 CE1 PHE A 33 -11.391 -7.710 -3.172 1.00 0.00 C ATOM 478 CE2 PHE A 33 -9.147 -8.366 -2.666 1.00 0.00 C ATOM 479 CZ PHE A 33 -10.237 -8.387 -3.513 1.00 0.00 C ATOM 0 H PHE A 33 -8.246 -5.491 -0.742 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.704 -4.270 -0.732 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.766 -6.673 0.891 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -11.443 -6.280 0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -12.354 -6.479 -1.722 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -8.357 -7.643 -0.821 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -12.245 -7.729 -3.833 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -8.245 -8.899 -2.930 1.00 0.00 H new ATOM 0 HZ PHE A 33 -10.187 -8.933 -4.443 1.00 0.00 H new ATOM 489 N LEU A 34 -9.284 -4.090 2.223 1.00 0.00 N ATOM 490 CA LEU A 34 -9.411 -3.520 3.556 1.00 0.00 C ATOM 491 C LEU A 34 -8.821 -2.114 3.642 1.00 0.00 C ATOM 492 O LEU A 34 -8.879 -1.481 4.693 1.00 0.00 O ATOM 493 CB LEU A 34 -8.761 -4.431 4.601 1.00 0.00 C ATOM 494 CG LEU A 34 -9.426 -5.799 4.789 1.00 0.00 C ATOM 495 CD1 LEU A 34 -10.935 -5.649 4.818 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.005 -6.770 3.698 1.00 0.00 C ATOM 0 H LEU A 34 -8.391 -4.547 2.041 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.478 -3.442 3.766 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.719 -4.588 4.323 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.760 -3.912 5.560 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.096 -6.209 5.744 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.395 -6.628 4.952 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.220 -4.998 5.644 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.275 -5.213 3.879 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.493 -7.731 3.858 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.296 -6.373 2.725 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.924 -6.903 3.727 1.00 0.00 H new ATOM 508 N GLY A 35 -8.248 -1.622 2.553 1.00 0.00 N ATOM 509 CA GLY A 35 -7.788 -0.249 2.544 1.00 0.00 C ATOM 510 C GLY A 35 -6.731 0.040 1.502 1.00 0.00 C ATOM 511 O GLY A 35 -6.900 -0.267 0.325 1.00 0.00 O ATOM 0 H GLY A 35 -8.095 -2.140 1.688 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.641 0.408 2.373 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.389 -0.004 3.528 1.00 0.00 H new ATOM 515 N THR A 36 -5.635 0.626 1.939 1.00 0.00 N ATOM 516 CA THR A 36 -4.603 1.081 1.029 1.00 0.00 C ATOM 517 C THR A 36 -3.315 0.287 1.228 1.00 0.00 C ATOM 518 O THR A 36 -2.661 0.395 2.262 1.00 0.00 O ATOM 519 CB THR A 36 -4.334 2.585 1.239 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.583 3.298 1.287 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.472 3.145 0.118 1.00 0.00 C ATOM 0 H THR A 36 -5.435 0.799 2.924 1.00 0.00 H new ATOM 0 HA THR A 36 -4.952 0.920 0.009 1.00 0.00 H new ATOM 0 HB THR A 36 -3.800 2.710 2.181 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.428 4.207 1.618 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.297 4.207 0.290 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.518 2.619 0.095 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.983 3.011 -0.835 1.00 0.00 H new ATOM 529 N CYS A 37 -2.971 -0.517 0.237 1.00 0.00 N ATOM 530 CA CYS A 37 -1.770 -1.335 0.284 1.00 0.00 C ATOM 531 C CYS A 37 -0.562 -0.513 -0.150 1.00 0.00 C ATOM 532 O CYS A 37 -0.329 -0.307 -1.345 1.00 0.00 O ATOM 533 CB CYS A 37 -1.938 -2.570 -0.613 1.00 0.00 C ATOM 534 SG CYS A 37 -0.461 -3.633 -0.738 1.00 0.00 S ATOM 0 H CYS A 37 -3.514 -0.622 -0.620 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.608 -1.673 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.767 -3.167 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.216 -2.239 -1.614 1.00 0.00 H new ATOM 539 N CYS A 38 0.188 -0.024 0.827 1.00 0.00 N ATOM 540 CA CYS A 38 1.360 0.790 0.556 1.00 0.00 C ATOM 541 C CYS A 38 2.603 -0.087 0.486 1.00 0.00 C ATOM 542 O CYS A 38 3.002 -0.703 1.477 1.00 0.00 O ATOM 543 CB CYS A 38 1.512 1.864 1.633 1.00 0.00 C ATOM 544 SG CYS A 38 0.180 3.111 1.633 1.00 0.00 S ATOM 0 H CYS A 38 0.003 -0.179 1.818 1.00 0.00 H new ATOM 0 HA CYS A 38 1.236 1.284 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.544 1.382 2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.468 2.369 1.495 1.00 0.00 H new ATOM 549 N THR A 39 3.213 -0.144 -0.686 1.00 0.00 N ATOM 550 CA THR A 39 4.272 -1.099 -0.937 1.00 0.00 C ATOM 551 C THR A 39 5.587 -0.448 -1.374 1.00 0.00 C ATOM 552 O THR A 39 5.660 0.214 -2.408 1.00 0.00 O ATOM 553 CB THR A 39 3.825 -2.113 -2.006 1.00 0.00 C ATOM 554 OG1 THR A 39 3.269 -1.427 -3.139 1.00 0.00 O ATOM 555 CG2 THR A 39 2.795 -3.076 -1.444 1.00 0.00 C ATOM 0 H THR A 39 2.991 0.461 -1.477 1.00 0.00 H new ATOM 0 HA THR A 39 4.464 -1.600 0.012 1.00 0.00 H new ATOM 0 HB THR A 39 4.702 -2.680 -2.318 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.538 -1.959 -3.517 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.496 -3.782 -2.219 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.226 -3.621 -0.604 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.922 -2.518 -1.105 1.00 0.00 H new ATOM 563 N PRO A 40 6.635 -0.570 -0.551 1.00 0.00 N ATOM 564 CA PRO A 40 8.003 -0.353 -0.976 1.00 0.00 C ATOM 565 C PRO A 40 8.699 -1.680 -1.311 1.00 0.00 C ATOM 566 O PRO A 40 8.574 -2.205 -2.422 1.00 0.00 O ATOM 567 CB PRO A 40 8.638 0.303 0.254 1.00 0.00 C ATOM 568 CG PRO A 40 7.758 -0.064 1.423 1.00 0.00 C ATOM 569 CD PRO A 40 6.581 -0.846 0.885 1.00 0.00 C ATOM 0 HA PRO A 40 8.082 0.250 -1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.656 -0.055 0.405 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.695 1.385 0.133 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.313 -0.659 2.148 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.417 0.832 1.941 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.674 -1.911 1.095 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.640 -0.515 1.325 1.00 0.00 H new ATOM 577 N ALA A 41 9.384 -2.236 -0.322 1.00 0.00 N ATOM 578 CA ALA A 41 10.021 -3.539 -0.442 1.00 0.00 C ATOM 579 C ALA A 41 10.230 -4.134 0.942 1.00 0.00 C ATOM 580 O ALA A 41 11.351 -4.450 1.336 1.00 0.00 O ATOM 581 CB ALA A 41 11.347 -3.428 -1.180 1.00 0.00 C ATOM 0 H ALA A 41 9.514 -1.795 0.588 1.00 0.00 H new ATOM 0 HA ALA A 41 9.371 -4.196 -1.020 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.804 -4.414 -1.257 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.175 -3.029 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 41 12.013 -2.761 -0.633 1.00 0.00 H new ATOM 587 N ASP A 42 9.142 -4.270 1.682 1.00 0.00 N ATOM 588 CA ASP A 42 9.206 -4.757 3.053 1.00 0.00 C ATOM 589 C ASP A 42 9.225 -6.279 3.089 1.00 0.00 C ATOM 590 O ASP A 42 8.222 -6.896 2.682 1.00 0.00 O ATOM 591 CB ASP A 42 8.028 -4.235 3.878 1.00 0.00 C ATOM 592 CG ASP A 42 8.140 -4.628 5.339 1.00 0.00 C ATOM 593 OD1 ASP A 42 9.026 -4.086 6.036 1.00 0.00 O ATOM 594 OD2 ASP A 42 7.349 -5.474 5.802 1.00 0.00 O ATOM 595 OXT ASP A 42 10.242 -6.850 3.537 1.00 0.00 O ATOM 0 H ASP A 42 8.201 -4.050 1.357 1.00 0.00 H new ATOM 0 HA ASP A 42 10.132 -4.383 3.490 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.982 -3.149 3.797 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.097 -4.625 3.468 1.00 0.00 H new