USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 314 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 34 THR OG1 : rot 122:sc= 0.366 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0.341 USER MOD Set 2.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 32 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Set 3.1: A 26 ASN : amide:sc= -6.45! C(o=-11!,f=-18!) USER MOD Set 3.2: A 28 GLN :FLIP amide:sc= -4.5! C(o=-12!,f=-11!) USER MOD Single : A 1 CYS N :NH3+ -115:sc= 0.122 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -2.09 F(o=-4.5,f=-2.1) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.118 USER MOD Single : A 18 MET CE :methyl -124:sc= -11! (180deg=-17.9!) USER MOD Single : A 19 LYS NZ :NH3+ 177:sc= -0.815 (180deg=-0.845) USER MOD Single : A 22 TYR OH : rot 30:sc= -0.363 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 47:sc= 0.0564 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.228 -1.010 0.592 1.00 1.00 N ATOM 2 CA CYS A 1 2.923 -0.757 -0.702 1.00 1.00 C ATOM 3 C CYS A 1 4.235 -0.029 -0.447 1.00 1.00 C ATOM 4 O CYS A 1 4.491 0.438 0.662 1.00 1.00 O ATOM 5 CB CYS A 1 2.050 0.082 -1.632 1.00 1.00 C ATOM 6 SG CYS A 1 2.523 -0.090 -3.359 1.00 1.00 S ATOM 0 H1 CYS A 1 2.175 -2.034 0.763 1.00 1.00 H new ATOM 0 H2 CYS A 1 2.757 -0.557 1.364 1.00 1.00 H new ATOM 0 H3 CYS A 1 1.267 -0.615 0.553 1.00 1.00 H new ATOM 0 HA CYS A 1 3.120 -1.717 -1.179 1.00 1.00 H new ATOM 0 HB2 CYS A 1 1.008 -0.214 -1.513 1.00 1.00 H new ATOM 0 HB3 CYS A 1 2.119 1.131 -1.342 1.00 1.00 H new ATOM 13 N ALA A 2 5.063 0.069 -1.480 1.00 1.00 N ATOM 14 CA ALA A 2 6.348 0.746 -1.369 1.00 1.00 C ATOM 15 C ALA A 2 6.672 1.469 -2.668 1.00 1.00 C ATOM 16 O ALA A 2 5.824 1.583 -3.554 1.00 1.00 O ATOM 17 CB ALA A 2 7.445 -0.263 -1.047 1.00 1.00 C ATOM 0 H ALA A 2 4.867 -0.313 -2.405 1.00 1.00 H new ATOM 0 HA ALA A 2 6.292 1.477 -0.562 1.00 1.00 H new ATOM 0 HB1 ALA A 2 8.402 0.253 -0.966 1.00 1.00 H new ATOM 0 HB2 ALA A 2 7.219 -0.758 -0.102 1.00 1.00 H new ATOM 0 HB3 ALA A 2 7.500 -1.007 -1.842 1.00 1.00 H new ATOM 23 N LYS A 3 7.902 1.952 -2.782 1.00 1.00 N ATOM 24 CA LYS A 3 8.337 2.662 -3.978 1.00 1.00 C ATOM 25 C LYS A 3 9.406 1.857 -4.703 1.00 1.00 C ATOM 26 O LYS A 3 9.687 0.715 -4.340 1.00 1.00 O ATOM 27 CB LYS A 3 8.884 4.035 -3.599 1.00 1.00 C ATOM 28 CG LYS A 3 7.753 5.034 -3.364 1.00 1.00 C ATOM 29 CD LYS A 3 7.320 5.045 -1.901 1.00 1.00 C ATOM 30 CE LYS A 3 5.854 4.649 -1.755 1.00 1.00 C ATOM 31 NZ LYS A 3 5.273 5.178 -0.489 1.00 1.00 N ATOM 0 H LYS A 3 8.617 1.865 -2.060 1.00 1.00 H new ATOM 0 HA LYS A 3 7.483 2.792 -4.642 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.492 3.951 -2.698 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.537 4.401 -4.391 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.079 6.032 -3.657 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.902 4.779 -3.996 1.00 1.00 H new ATOM 0 HD2 LYS A 3 7.944 4.357 -1.330 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.474 6.039 -1.481 1.00 1.00 H new ATOM 0 HE2 LYS A 3 5.286 5.029 -2.605 1.00 1.00 H new ATOM 0 HE3 LYS A 3 5.765 3.563 -1.772 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 4.276 4.892 -0.419 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 5.801 4.796 0.322 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.337 6.216 -0.485 1.00 1.00 H new ATOM 45 N LYS A 4 9.998 2.454 -5.731 1.00 1.00 N ATOM 46 CA LYS A 4 11.035 1.784 -6.508 1.00 1.00 C ATOM 47 C LYS A 4 12.306 1.649 -5.680 1.00 1.00 C ATOM 48 O LYS A 4 12.600 2.495 -4.835 1.00 1.00 O ATOM 49 CB LYS A 4 11.329 2.574 -7.780 1.00 1.00 C ATOM 50 CG LYS A 4 10.261 2.329 -8.842 1.00 1.00 C ATOM 51 CD LYS A 4 10.766 2.709 -10.232 1.00 1.00 C ATOM 52 CE LYS A 4 10.432 4.160 -10.563 1.00 1.00 C ATOM 53 NZ LYS A 4 11.091 4.592 -11.828 1.00 1.00 N ATOM 0 H LYS A 4 9.778 3.399 -6.046 1.00 1.00 H new ATOM 0 HA LYS A 4 10.681 0.790 -6.780 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.377 3.638 -7.547 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.306 2.289 -8.171 1.00 1.00 H new ATOM 0 HG2 LYS A 4 9.970 1.279 -8.833 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.369 2.909 -8.605 1.00 1.00 H new ATOM 0 HD2 LYS A 4 11.845 2.561 -10.283 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.318 2.051 -10.977 1.00 1.00 H new ATOM 0 HE2 LYS A 4 9.352 4.275 -10.655 1.00 1.00 H new ATOM 0 HE3 LYS A 4 10.752 4.805 -9.745 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 10.845 5.583 -12.027 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 12.123 4.504 -11.730 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 10.766 3.991 -12.612 1.00 1.00 H new ATOM 67 N ARG A 5 13.055 0.581 -5.925 1.00 1.00 N ATOM 68 CA ARG A 5 14.296 0.334 -5.197 1.00 1.00 C ATOM 69 C ARG A 5 14.000 -0.262 -3.825 1.00 1.00 C ATOM 70 O ARG A 5 14.908 -0.470 -3.021 1.00 1.00 O ATOM 71 CB ARG A 5 15.078 1.637 -5.039 1.00 1.00 C ATOM 72 CG ARG A 5 15.108 2.428 -6.343 1.00 1.00 C ATOM 73 CD ARG A 5 14.394 3.769 -6.194 1.00 1.00 C ATOM 74 NE ARG A 5 15.143 4.820 -6.876 1.00 1.00 N ATOM 75 CZ ARG A 5 16.067 5.543 -6.250 1.00 1.00 C ATOM 76 NH1 ARG A 5 16.434 5.232 -5.015 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.626 6.579 -6.861 1.00 1.00 N ATOM 0 H ARG A 5 12.826 -0.128 -6.621 1.00 1.00 H new ATOM 0 HA ARG A 5 14.896 -0.377 -5.765 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.625 2.243 -4.254 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.097 1.416 -4.722 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.142 2.595 -6.646 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.634 1.847 -7.134 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.389 3.702 -6.609 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.287 4.016 -5.138 1.00 1.00 H new ATOM 0 HE ARG A 5 14.952 5.005 -7.861 1.00 1.00 H new ATOM 0 HH11 ARG A 5 16.007 4.436 -4.541 1.00 1.00 H new ATOM 0 HH12 ARG A 5 17.143 5.789 -4.538 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.347 6.822 -7.812 1.00 1.00 H new ATOM 0 HH22 ARG A 5 17.335 7.133 -6.380 1.00 1.00 H new ATOM 91 N ASN A 6 12.725 -0.537 -3.564 1.00 1.00 N ATOM 92 CA ASN A 6 12.311 -1.114 -2.294 1.00 1.00 C ATOM 93 C ASN A 6 12.353 -2.632 -2.383 1.00 1.00 C ATOM 94 O ASN A 6 12.645 -3.186 -3.439 1.00 1.00 O ATOM 95 CB ASN A 6 10.898 -0.649 -1.960 1.00 1.00 C ATOM 96 CG ASN A 6 10.904 0.821 -1.562 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.278 1.686 -2.496 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.575 1.167 -0.427 1.00 1.00 N flip ATOM 0 H ASN A 6 11.961 -0.368 -4.218 1.00 1.00 H new ATOM 0 HA ASN A 6 12.990 -0.787 -1.507 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.246 -0.797 -2.821 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.493 -1.251 -1.147 1.00 1.00 H new ATOM 0 HD21 ASN A 6 10.294 0.466 0.259 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.583 2.155 -0.173 1.00 1.00 H new ATOM 105 N TRP A 7 12.064 -3.305 -1.277 1.00 1.00 N ATOM 106 CA TRP A 7 12.076 -4.762 -1.253 1.00 1.00 C ATOM 107 C TRP A 7 10.693 -5.308 -1.585 1.00 1.00 C ATOM 108 O TRP A 7 9.681 -4.669 -1.300 1.00 1.00 O ATOM 109 CB TRP A 7 12.518 -5.258 0.116 1.00 1.00 C ATOM 110 CG TRP A 7 14.009 -5.306 0.252 1.00 1.00 C ATOM 111 CD1 TRP A 7 14.917 -5.657 -0.712 1.00 1.00 C ATOM 112 CD2 TRP A 7 14.772 -4.987 1.429 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.175 -5.569 -0.183 1.00 1.00 N ATOM 114 CE2 TRP A 7 16.124 -5.164 1.117 1.00 1.00 C ATOM 115 CE3 TRP A 7 14.437 -4.571 2.714 1.00 1.00 C ATOM 116 CZ2 TRP A 7 17.128 -4.938 2.043 1.00 1.00 C ATOM 117 CZ3 TRP A 7 15.435 -4.341 3.650 1.00 1.00 C ATOM 118 CH2 TRP A 7 16.771 -4.523 3.317 1.00 1.00 C ATOM 0 H TRP A 7 11.819 -2.868 -0.388 1.00 1.00 H new ATOM 0 HA TRP A 7 12.782 -5.118 -2.004 1.00 1.00 H new ATOM 0 HB2 TRP A 7 12.106 -4.606 0.886 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.108 -6.253 0.289 1.00 1.00 H new ATOM 0 HD1 TRP A 7 14.679 -5.954 -1.723 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.034 -5.778 -0.692 1.00 1.00 H new ATOM 0 HE3 TRP A 7 13.401 -4.427 2.983 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 18.165 -5.082 1.779 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 15.171 -4.018 4.646 1.00 1.00 H new ATOM 0 HH2 TRP A 7 17.537 -4.340 4.056 1.00 1.00 H new ATOM 129 N CYS A 8 10.657 -6.490 -2.194 1.00 1.00 N ATOM 130 CA CYS A 8 9.396 -7.122 -2.568 1.00 1.00 C ATOM 131 C CYS A 8 8.331 -6.840 -1.517 1.00 1.00 C ATOM 132 O CYS A 8 8.581 -6.964 -0.318 1.00 1.00 O ATOM 133 CB CYS A 8 9.594 -8.626 -2.729 1.00 1.00 C ATOM 134 SG CYS A 8 8.156 -9.436 -3.446 1.00 1.00 S ATOM 0 H CYS A 8 11.487 -7.029 -2.439 1.00 1.00 H new ATOM 0 HA CYS A 8 9.063 -6.706 -3.519 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.463 -8.809 -3.361 1.00 1.00 H new ATOM 0 HB3 CYS A 8 9.808 -9.067 -1.756 1.00 1.00 H new ATOM 139 N GLY A 9 7.146 -6.453 -1.974 1.00 1.00 N ATOM 140 CA GLY A 9 6.040 -6.142 -1.076 1.00 1.00 C ATOM 141 C GLY A 9 5.594 -7.376 -0.306 1.00 1.00 C ATOM 142 O GLY A 9 5.951 -7.555 0.859 1.00 1.00 O ATOM 0 H GLY A 9 6.926 -6.347 -2.964 1.00 1.00 H new ATOM 0 HA2 GLY A 9 6.344 -5.363 -0.376 1.00 1.00 H new ATOM 0 HA3 GLY A 9 5.202 -5.746 -1.650 1.00 1.00 H new ATOM 146 N LYS A 10 4.803 -8.222 -0.959 1.00 1.00 N ATOM 147 CA LYS A 10 4.295 -9.439 -0.333 1.00 1.00 C ATOM 148 C LYS A 10 3.095 -9.110 0.543 1.00 1.00 C ATOM 149 O LYS A 10 2.029 -9.709 0.407 1.00 1.00 O ATOM 150 CB LYS A 10 5.385 -10.098 0.506 1.00 1.00 C ATOM 151 CG LYS A 10 5.303 -11.618 0.415 1.00 1.00 C ATOM 152 CD LYS A 10 5.947 -12.281 1.629 1.00 1.00 C ATOM 153 CE LYS A 10 4.990 -13.265 2.296 1.00 1.00 C ATOM 154 NZ LYS A 10 4.858 -14.518 1.500 1.00 1.00 N ATOM 0 H LYS A 10 4.499 -8.087 -1.923 1.00 1.00 H new ATOM 0 HA LYS A 10 3.987 -10.133 -1.115 1.00 1.00 H new ATOM 0 HB2 LYS A 10 6.364 -9.762 0.165 1.00 1.00 H new ATOM 0 HB3 LYS A 10 5.286 -9.787 1.546 1.00 1.00 H new ATOM 0 HG2 LYS A 10 4.260 -11.924 0.341 1.00 1.00 H new ATOM 0 HG3 LYS A 10 5.800 -11.957 -0.494 1.00 1.00 H new ATOM 0 HD2 LYS A 10 6.854 -12.803 1.323 1.00 1.00 H new ATOM 0 HD3 LYS A 10 6.246 -11.517 2.347 1.00 1.00 H new ATOM 0 HE2 LYS A 10 5.350 -13.504 3.297 1.00 1.00 H new ATOM 0 HE3 LYS A 10 4.011 -12.801 2.412 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 4.201 -15.166 1.979 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 4.491 -14.291 0.554 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 5.789 -14.972 1.411 1.00 1.00 H new ATOM 168 N THR A 11 3.276 -8.146 1.442 1.00 1.00 N ATOM 169 CA THR A 11 2.208 -7.725 2.341 1.00 1.00 C ATOM 170 C THR A 11 0.937 -7.452 1.546 1.00 1.00 C ATOM 171 O THR A 11 -0.134 -7.959 1.878 1.00 1.00 O ATOM 172 CB THR A 11 2.625 -6.462 3.094 1.00 1.00 C ATOM 173 OG1 THR A 11 3.029 -5.465 2.168 1.00 1.00 O ATOM 174 CG2 THR A 11 3.760 -6.752 4.074 1.00 1.00 C ATOM 0 H THR A 11 4.154 -7.642 1.566 1.00 1.00 H new ATOM 0 HA THR A 11 2.018 -8.522 3.059 1.00 1.00 H new ATOM 0 HB THR A 11 1.768 -6.106 3.666 1.00 1.00 H new ATOM 0 HG1 THR A 11 3.294 -4.656 2.653 1.00 1.00 H new ATOM 0 HG21 THR A 11 4.035 -5.835 4.594 1.00 1.00 H new ATOM 0 HG22 THR A 11 3.433 -7.497 4.800 1.00 1.00 H new ATOM 0 HG23 THR A 11 4.624 -7.132 3.528 1.00 1.00 H new ATOM 182 N GLU A 12 1.069 -6.651 0.493 1.00 1.00 N ATOM 183 CA GLU A 12 -0.065 -6.309 -0.360 1.00 1.00 C ATOM 184 C GLU A 12 0.340 -6.360 -1.828 1.00 1.00 C ATOM 185 O GLU A 12 -0.216 -7.137 -2.604 1.00 1.00 O ATOM 186 CB GLU A 12 -0.591 -4.918 -0.008 1.00 1.00 C ATOM 187 CG GLU A 12 -1.458 -4.958 1.247 1.00 1.00 C ATOM 188 CD GLU A 12 -2.690 -5.822 1.010 1.00 1.00 C ATOM 189 OE1 GLU A 12 -3.584 -5.387 0.252 1.00 1.00 O ATOM 190 OE2 GLU A 12 -2.759 -6.930 1.581 1.00 1.00 O ATOM 0 H GLU A 12 1.952 -6.226 0.209 1.00 1.00 H new ATOM 0 HA GLU A 12 -0.858 -7.038 -0.191 1.00 1.00 H new ATOM 0 HB2 GLU A 12 0.247 -4.238 0.147 1.00 1.00 H new ATOM 0 HB3 GLU A 12 -1.172 -4.524 -0.842 1.00 1.00 H new ATOM 0 HG2 GLU A 12 -0.882 -5.355 2.083 1.00 1.00 H new ATOM 0 HG3 GLU A 12 -1.761 -3.947 1.520 1.00 1.00 H new ATOM 197 N ASP A 13 1.311 -5.529 -2.205 1.00 1.00 N ATOM 198 CA ASP A 13 1.790 -5.482 -3.587 1.00 1.00 C ATOM 199 C ASP A 13 2.441 -4.135 -3.879 1.00 1.00 C ATOM 200 O ASP A 13 1.892 -3.088 -3.533 1.00 1.00 O ATOM 201 CB ASP A 13 0.625 -5.705 -4.548 1.00 1.00 C ATOM 202 CG ASP A 13 0.611 -7.147 -5.039 1.00 1.00 C ATOM 203 OD1 ASP A 13 1.654 -7.616 -5.538 1.00 1.00 O ATOM 204 OD2 ASP A 13 -0.446 -7.803 -4.924 1.00 1.00 O ATOM 0 H ASP A 13 1.781 -4.880 -1.574 1.00 1.00 H new ATOM 0 HA ASP A 13 2.531 -6.270 -3.725 1.00 1.00 H new ATOM 0 HB2 ASP A 13 -0.316 -5.475 -4.048 1.00 1.00 H new ATOM 0 HB3 ASP A 13 0.710 -5.026 -5.396 1.00 1.00 H new ATOM 209 N CYS A 14 3.605 -4.157 -4.528 1.00 1.00 N ATOM 210 CA CYS A 14 4.298 -2.918 -4.865 1.00 1.00 C ATOM 211 C CYS A 14 3.312 -1.957 -5.509 1.00 1.00 C ATOM 212 O CYS A 14 2.155 -2.307 -5.742 1.00 1.00 O ATOM 213 CB CYS A 14 5.461 -3.182 -5.826 1.00 1.00 C ATOM 214 SG CYS A 14 6.728 -4.259 -5.129 1.00 1.00 S ATOM 0 H CYS A 14 4.081 -5.008 -4.827 1.00 1.00 H new ATOM 0 HA CYS A 14 4.704 -2.484 -3.951 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.074 -3.632 -6.740 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.915 -2.232 -6.106 1.00 1.00 H new ATOM 219 N CYS A 15 3.765 -0.742 -5.782 1.00 1.00 N ATOM 220 CA CYS A 15 2.907 0.269 -6.386 1.00 1.00 C ATOM 221 C CYS A 15 3.121 0.307 -7.897 1.00 1.00 C ATOM 222 O CYS A 15 4.103 0.867 -8.383 1.00 1.00 O ATOM 223 CB CYS A 15 3.201 1.631 -5.760 1.00 1.00 C ATOM 224 SG CYS A 15 2.501 1.791 -4.103 1.00 1.00 S ATOM 0 H CYS A 15 4.719 -0.432 -5.596 1.00 1.00 H new ATOM 0 HA CYS A 15 1.863 0.017 -6.199 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.280 1.781 -5.712 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.798 2.417 -6.399 1.00 1.00 H new ATOM 229 N CYS A 16 2.197 -0.310 -8.633 1.00 1.00 N ATOM 230 CA CYS A 16 2.281 -0.368 -10.090 1.00 1.00 C ATOM 231 C CYS A 16 2.840 0.930 -10.655 1.00 1.00 C ATOM 232 O CYS A 16 2.630 2.007 -10.098 1.00 1.00 O ATOM 233 CB CYS A 16 0.905 -0.651 -10.692 1.00 1.00 C ATOM 234 SG CYS A 16 -0.414 0.280 -9.892 1.00 1.00 S ATOM 0 H CYS A 16 1.380 -0.778 -8.241 1.00 1.00 H new ATOM 0 HA CYS A 16 2.958 -1.179 -10.357 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.922 -0.408 -11.754 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.691 -1.717 -10.612 1.00 1.00 H new ATOM 239 N PRO A 17 3.564 0.832 -11.781 1.00 1.00 N ATOM 240 CA PRO A 17 3.818 -0.451 -12.451 1.00 1.00 C ATOM 241 C PRO A 17 4.894 -1.267 -11.745 1.00 1.00 C ATOM 242 O PRO A 17 5.313 -2.316 -12.236 1.00 1.00 O ATOM 243 CB PRO A 17 4.277 -0.051 -13.846 1.00 1.00 C ATOM 244 CG PRO A 17 4.835 1.328 -13.706 1.00 1.00 C ATOM 245 CD PRO A 17 4.191 1.957 -12.490 1.00 1.00 C ATOM 0 HA PRO A 17 2.933 -1.087 -12.454 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.030 -0.742 -14.224 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.446 -0.068 -14.552 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.918 1.294 -13.592 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.627 1.918 -14.599 1.00 1.00 H new ATOM 0 HD2 PRO A 17 4.930 2.458 -11.864 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.453 2.707 -12.775 1.00 1.00 H new ATOM 253 N MET A 18 5.340 -0.782 -10.592 1.00 1.00 N ATOM 254 CA MET A 18 6.366 -1.465 -9.819 1.00 1.00 C ATOM 255 C MET A 18 5.951 -2.902 -9.532 1.00 1.00 C ATOM 256 O MET A 18 4.911 -3.149 -8.923 1.00 1.00 O ATOM 257 CB MET A 18 6.602 -0.719 -8.512 1.00 1.00 C ATOM 258 CG MET A 18 7.166 0.674 -8.769 1.00 1.00 C ATOM 259 SD MET A 18 7.889 1.400 -7.291 1.00 1.00 S ATOM 260 CE MET A 18 6.511 1.278 -6.141 1.00 1.00 C ATOM 0 H MET A 18 5.005 0.085 -10.172 1.00 1.00 H new ATOM 0 HA MET A 18 7.290 -1.483 -10.397 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.665 -0.639 -7.961 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.293 -1.285 -7.886 1.00 1.00 H new ATOM 0 HG2 MET A 18 7.923 0.619 -9.552 1.00 1.00 H new ATOM 0 HG3 MET A 18 6.372 1.323 -9.139 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.280 2.266 -5.743 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.638 0.883 -6.660 1.00 1.00 H new ATOM 0 HE3 MET A 18 6.779 0.611 -5.322 1.00 1.00 H new ATOM 270 N LYS A 19 6.770 -3.847 -9.978 1.00 1.00 N ATOM 271 CA LYS A 19 6.492 -5.263 -9.773 1.00 1.00 C ATOM 272 C LYS A 19 7.622 -5.920 -8.992 1.00 1.00 C ATOM 273 O LYS A 19 8.798 -5.650 -9.237 1.00 1.00 O ATOM 274 CB LYS A 19 6.319 -5.962 -11.118 1.00 1.00 C ATOM 275 CG LYS A 19 5.590 -7.293 -10.958 1.00 1.00 C ATOM 276 CD LYS A 19 6.181 -8.359 -11.878 1.00 1.00 C ATOM 277 CE LYS A 19 7.601 -8.726 -11.460 1.00 1.00 C ATOM 278 NZ LYS A 19 8.376 -9.281 -12.605 1.00 1.00 N ATOM 0 H LYS A 19 7.634 -3.657 -10.485 1.00 1.00 H new ATOM 0 HA LYS A 19 5.570 -5.355 -9.200 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.760 -5.318 -11.797 1.00 1.00 H new ATOM 0 HB3 LYS A 19 7.296 -6.131 -11.571 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.657 -7.625 -9.922 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.532 -7.161 -11.183 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.552 -9.249 -11.858 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.185 -7.994 -12.905 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.107 -7.843 -11.069 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.567 -9.457 -10.652 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 9.352 -9.474 -12.303 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 7.933 -10.165 -12.928 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 8.385 -8.593 -13.385 1.00 1.00 H new ATOM 292 N CYS A 20 7.258 -6.784 -8.052 1.00 1.00 N ATOM 293 CA CYS A 20 8.240 -7.487 -7.234 1.00 1.00 C ATOM 294 C CYS A 20 9.104 -8.388 -8.110 1.00 1.00 C ATOM 295 O CYS A 20 8.656 -9.442 -8.565 1.00 1.00 O ATOM 296 CB CYS A 20 7.522 -8.314 -6.170 1.00 1.00 C ATOM 297 SG CYS A 20 8.592 -9.549 -5.415 1.00 1.00 S ATOM 0 H CYS A 20 6.288 -7.015 -7.837 1.00 1.00 H new ATOM 0 HA CYS A 20 8.886 -6.759 -6.743 1.00 1.00 H new ATOM 0 HB2 CYS A 20 7.138 -7.649 -5.396 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.662 -8.810 -6.620 1.00 1.00 H new ATOM 302 N VAL A 21 10.340 -7.963 -8.351 1.00 1.00 N ATOM 303 CA VAL A 21 11.268 -8.723 -9.183 1.00 1.00 C ATOM 304 C VAL A 21 12.317 -9.420 -8.320 1.00 1.00 C ATOM 305 O VAL A 21 12.461 -9.119 -7.136 1.00 1.00 O ATOM 306 CB VAL A 21 11.944 -7.786 -10.181 1.00 1.00 C ATOM 307 CG1 VAL A 21 13.021 -8.518 -10.974 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.907 -7.183 -11.126 1.00 1.00 C ATOM 0 H VAL A 21 10.724 -7.093 -7.981 1.00 1.00 H new ATOM 0 HA VAL A 21 10.711 -9.487 -9.726 1.00 1.00 H new ATOM 0 HB VAL A 21 12.422 -6.981 -9.622 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.487 -7.828 -11.678 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.777 -8.904 -10.290 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.570 -9.346 -11.522 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.402 -6.517 -11.832 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.404 -7.981 -11.672 1.00 1.00 H new ATOM 0 HG23 VAL A 21 10.173 -6.620 -10.549 1.00 1.00 H new ATOM 318 N TYR A 22 13.043 -10.357 -8.924 1.00 1.00 N ATOM 319 CA TYR A 22 14.078 -11.108 -8.222 1.00 1.00 C ATOM 320 C TYR A 22 15.457 -10.607 -8.628 1.00 1.00 C ATOM 321 O TYR A 22 15.755 -10.481 -9.816 1.00 1.00 O ATOM 322 CB TYR A 22 13.948 -12.592 -8.553 1.00 1.00 C ATOM 323 CG TYR A 22 14.636 -13.483 -7.549 1.00 1.00 C ATOM 324 CD1 TYR A 22 15.986 -13.324 -7.288 1.00 1.00 C ATOM 325 CD2 TYR A 22 13.918 -14.466 -6.890 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.616 -14.146 -6.367 1.00 1.00 C ATOM 327 CE2 TYR A 22 14.548 -15.286 -5.970 1.00 1.00 C ATOM 328 CZ TYR A 22 15.893 -15.123 -5.714 1.00 1.00 C ATOM 329 OH TYR A 22 16.520 -15.940 -4.801 1.00 1.00 O ATOM 0 H TYR A 22 12.932 -10.615 -9.905 1.00 1.00 H new ATOM 0 HA TYR A 22 13.954 -10.965 -7.149 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.892 -12.857 -8.601 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.368 -12.776 -9.542 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.549 -12.559 -7.802 1.00 1.00 H new ATOM 0 HD2 TYR A 22 12.865 -14.593 -7.094 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.669 -14.022 -6.161 1.00 1.00 H new ATOM 0 HE2 TYR A 22 13.988 -16.052 -5.454 1.00 1.00 H new ATOM 0 HH TYR A 22 17.260 -15.454 -4.381 1.00 1.00 H new ATOM 339 N ALA A 23 16.295 -10.325 -7.639 1.00 1.00 N ATOM 340 CA ALA A 23 17.645 -9.840 -7.899 1.00 1.00 C ATOM 341 C ALA A 23 18.612 -11.019 -8.015 1.00 1.00 C ATOM 342 O ALA A 23 18.641 -11.705 -9.036 1.00 1.00 O ATOM 343 CB ALA A 23 18.076 -8.892 -6.782 1.00 1.00 C ATOM 0 H ALA A 23 16.065 -10.423 -6.650 1.00 1.00 H new ATOM 0 HA ALA A 23 17.658 -9.294 -8.842 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.086 -8.532 -6.980 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.391 -8.046 -6.738 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.060 -9.421 -5.829 1.00 1.00 H new ATOM 349 N TRP A 24 19.390 -11.263 -6.963 1.00 1.00 N ATOM 350 CA TRP A 24 20.343 -12.370 -6.949 1.00 1.00 C ATOM 351 C TRP A 24 20.643 -12.761 -5.511 1.00 1.00 C ATOM 352 O TRP A 24 20.167 -13.785 -5.022 1.00 1.00 O ATOM 353 CB TRP A 24 21.632 -11.984 -7.672 1.00 1.00 C ATOM 354 CG TRP A 24 21.885 -10.507 -7.687 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.168 -9.555 -8.360 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.943 -9.806 -7.000 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.726 -8.331 -8.119 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.805 -8.445 -7.297 1.00 1.00 C ATOM 359 CE3 TRP A 24 23.990 -10.199 -6.165 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.670 -7.489 -6.791 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.861 -9.248 -5.653 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.702 -7.904 -5.963 1.00 1.00 C ATOM 0 H TRP A 24 19.379 -10.708 -6.107 1.00 1.00 H new ATOM 0 HA TRP A 24 19.904 -13.220 -7.472 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.473 -12.485 -7.192 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.587 -12.348 -8.698 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.303 -9.741 -8.980 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.381 -7.451 -8.503 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.122 -11.242 -5.918 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.544 -6.445 -7.036 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.670 -9.556 -5.007 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.388 -7.176 -5.556 1.00 1.00 H new ATOM 373 N TYR A 25 21.421 -11.929 -4.832 1.00 1.00 N ATOM 374 CA TYR A 25 21.772 -12.170 -3.444 1.00 1.00 C ATOM 375 C TYR A 25 20.657 -11.670 -2.528 1.00 1.00 C ATOM 376 O TYR A 25 20.808 -11.644 -1.307 1.00 1.00 O ATOM 377 CB TYR A 25 23.087 -11.466 -3.116 1.00 1.00 C ATOM 378 CG TYR A 25 22.903 -10.043 -2.644 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.507 -9.061 -3.535 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.130 -9.717 -1.317 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.338 -7.756 -3.100 1.00 1.00 C ATOM 382 CE2 TYR A 25 22.962 -8.413 -0.884 1.00 1.00 C ATOM 383 CZ TYR A 25 22.567 -7.439 -1.778 1.00 1.00 C ATOM 384 OH TYR A 25 22.399 -6.143 -1.347 1.00 1.00 O ATOM 0 H TYR A 25 21.822 -11.077 -5.225 1.00 1.00 H new ATOM 0 HA TYR A 25 21.896 -13.241 -3.285 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.611 -12.032 -2.346 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.723 -11.468 -4.001 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.329 -9.312 -4.570 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.439 -10.481 -0.619 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.028 -6.990 -3.795 1.00 1.00 H new ATOM 0 HE2 TYR A 25 23.140 -8.159 0.151 1.00 1.00 H new ATOM 0 HH TYR A 25 22.599 -6.088 -0.389 1.00 1.00 H new ATOM 394 N ASN A 26 19.537 -11.269 -3.130 1.00 1.00 N ATOM 395 CA ASN A 26 18.396 -10.764 -2.380 1.00 1.00 C ATOM 396 C ASN A 26 17.114 -11.418 -2.870 1.00 1.00 C ATOM 397 O ASN A 26 16.379 -10.838 -3.669 1.00 1.00 O ATOM 398 CB ASN A 26 18.293 -9.251 -2.547 1.00 1.00 C ATOM 399 CG ASN A 26 18.890 -8.544 -1.340 1.00 1.00 C ATOM 400 OD1 ASN A 26 18.169 -7.988 -0.512 1.00 1.00 O ATOM 401 ND2 ASN A 26 20.213 -8.564 -1.242 1.00 1.00 N ATOM 0 H ASN A 26 19.399 -11.286 -4.141 1.00 1.00 H new ATOM 0 HA ASN A 26 18.537 -11.003 -1.326 1.00 1.00 H new ATOM 0 HB2 ASN A 26 18.815 -8.942 -3.453 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.249 -8.962 -2.666 1.00 1.00 H new ATOM 0 HD21 ASN A 26 20.673 -8.106 -0.455 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.770 -9.038 -1.953 1.00 1.00 H new ATOM 408 N GLU A 27 16.845 -12.624 -2.387 1.00 1.00 N ATOM 409 CA GLU A 27 15.642 -13.349 -2.778 1.00 1.00 C ATOM 410 C GLU A 27 14.400 -12.551 -2.399 1.00 1.00 C ATOM 411 O GLU A 27 13.298 -12.843 -2.862 1.00 1.00 O ATOM 412 CB GLU A 27 15.607 -14.716 -2.103 1.00 1.00 C ATOM 413 CG GLU A 27 14.418 -15.538 -2.591 1.00 1.00 C ATOM 414 CD GLU A 27 14.347 -16.861 -1.841 1.00 1.00 C ATOM 415 OE1 GLU A 27 15.415 -17.407 -1.496 1.00 1.00 O ATOM 416 OE2 GLU A 27 13.222 -17.350 -1.600 1.00 1.00 O ATOM 0 H GLU A 27 17.442 -13.120 -1.725 1.00 1.00 H new ATOM 0 HA GLU A 27 15.656 -13.489 -3.859 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.533 -15.252 -2.311 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.547 -14.590 -1.022 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.495 -14.978 -2.443 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.510 -15.723 -3.661 1.00 1.00 H new ATOM 423 N GLN A 28 14.586 -11.536 -1.555 1.00 1.00 N ATOM 424 CA GLN A 28 13.485 -10.691 -1.114 1.00 1.00 C ATOM 425 C GLN A 28 13.006 -9.791 -2.252 1.00 1.00 C ATOM 426 O GLN A 28 12.051 -9.034 -2.088 1.00 1.00 O ATOM 427 CB GLN A 28 13.935 -9.841 0.069 1.00 1.00 C ATOM 428 CG GLN A 28 15.108 -8.941 -0.305 1.00 1.00 C ATOM 429 CD GLN A 28 16.016 -8.731 0.899 1.00 1.00 C ATOM 430 OE1 GLN A 28 16.919 -9.676 1.133 1.00 1.00 O flip ATOM 431 NE2 GLN A 28 15.903 -7.730 1.607 1.00 1.00 N flip ATOM 0 H GLN A 28 15.493 -11.281 -1.164 1.00 1.00 H new ATOM 0 HA GLN A 28 12.655 -11.328 -0.808 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.102 -9.230 0.417 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.222 -10.490 0.897 1.00 1.00 H new ATOM 0 HG2 GLN A 28 15.673 -9.389 -1.122 1.00 1.00 H new ATOM 0 HG3 GLN A 28 14.739 -7.980 -0.663 1.00 1.00 H new ATOM 0 HE21 GLN A 28 15.195 -7.029 1.390 1.00 1.00 H new ATOM 0 HE22 GLN A 28 16.518 -7.602 2.411 1.00 1.00 H new ATOM 440 N GLY A 29 13.670 -9.881 -3.402 1.00 1.00 N ATOM 441 CA GLY A 29 13.308 -9.082 -4.569 1.00 1.00 C ATOM 442 C GLY A 29 13.123 -7.616 -4.203 1.00 1.00 C ATOM 443 O GLY A 29 13.361 -7.212 -3.065 1.00 1.00 O ATOM 0 H GLY A 29 14.465 -10.502 -3.550 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.084 -9.174 -5.329 1.00 1.00 H new ATOM 0 HA3 GLY A 29 12.387 -9.469 -5.005 1.00 1.00 H new ATOM 447 N SER A 30 12.696 -6.823 -5.183 1.00 1.00 N ATOM 448 CA SER A 30 12.474 -5.395 -4.981 1.00 1.00 C ATOM 449 C SER A 30 11.403 -4.881 -5.930 1.00 1.00 C ATOM 450 O SER A 30 11.131 -5.489 -6.964 1.00 1.00 O ATOM 451 CB SER A 30 13.770 -4.626 -5.208 1.00 1.00 C ATOM 452 OG SER A 30 14.487 -5.176 -6.303 1.00 1.00 O ATOM 0 H SER A 30 12.496 -7.148 -6.129 1.00 1.00 H new ATOM 0 HA SER A 30 12.138 -5.242 -3.955 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.548 -3.576 -5.401 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.384 -4.662 -4.308 1.00 1.00 H new ATOM 0 HG SER A 30 15.316 -4.671 -6.438 1.00 1.00 H new ATOM 458 N CYS A 31 10.804 -3.751 -5.576 1.00 1.00 N ATOM 459 CA CYS A 31 9.768 -3.144 -6.398 1.00 1.00 C ATOM 460 C CYS A 31 10.407 -2.386 -7.557 1.00 1.00 C ATOM 461 O CYS A 31 11.143 -1.419 -7.347 1.00 1.00 O ATOM 462 CB CYS A 31 8.928 -2.187 -5.556 1.00 1.00 C ATOM 463 SG CYS A 31 8.036 -3.010 -4.219 1.00 1.00 S ATOM 0 H CYS A 31 11.020 -3.236 -4.722 1.00 1.00 H new ATOM 0 HA CYS A 31 9.123 -3.929 -6.794 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.577 -1.420 -5.133 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.213 -1.678 -6.202 1.00 1.00 H new ATOM 468 N GLN A 32 10.132 -2.831 -8.778 1.00 1.00 N ATOM 469 CA GLN A 32 10.687 -2.194 -9.970 1.00 1.00 C ATOM 470 C GLN A 32 9.707 -2.290 -11.133 1.00 1.00 C ATOM 471 O GLN A 32 9.263 -3.380 -11.494 1.00 1.00 O ATOM 472 CB GLN A 32 12.007 -2.862 -10.348 1.00 1.00 C ATOM 473 CG GLN A 32 13.143 -2.400 -9.438 1.00 1.00 C ATOM 474 CD GLN A 32 14.444 -3.091 -9.827 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.732 -3.272 -11.010 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.231 -3.477 -8.829 1.00 1.00 N ATOM 0 H GLN A 32 9.528 -3.630 -8.970 1.00 1.00 H new ATOM 0 HA GLN A 32 10.865 -1.141 -9.751 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.902 -3.945 -10.281 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.251 -2.629 -11.385 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.261 -1.319 -9.512 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.900 -2.624 -8.399 1.00 1.00 H new ATOM 0 HE21 GLN A 32 14.951 -3.306 -7.863 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.115 -3.945 -9.028 1.00 1.00 H new ATOM 485 N SER A 33 9.377 -1.143 -11.720 1.00 1.00 N ATOM 486 CA SER A 33 8.453 -1.094 -12.846 1.00 1.00 C ATOM 487 C SER A 33 9.009 -1.880 -14.027 1.00 1.00 C ATOM 488 O SER A 33 10.021 -1.501 -14.616 1.00 1.00 O ATOM 489 CB SER A 33 8.214 0.353 -13.256 1.00 1.00 C ATOM 490 OG SER A 33 9.427 1.091 -13.189 1.00 1.00 O ATOM 0 H SER A 33 9.738 -0.233 -11.433 1.00 1.00 H new ATOM 0 HA SER A 33 7.508 -1.544 -12.541 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.813 0.390 -14.269 1.00 1.00 H new ATOM 0 HB3 SER A 33 7.469 0.805 -12.602 1.00 1.00 H new ATOM 0 HG SER A 33 10.145 0.579 -13.616 1.00 1.00 H new ATOM 496 N THR A 34 8.343 -2.979 -14.364 1.00 1.00 N ATOM 497 CA THR A 34 8.766 -3.825 -15.469 1.00 1.00 C ATOM 498 C THR A 34 8.034 -3.440 -16.749 1.00 1.00 C ATOM 499 O THR A 34 6.931 -2.893 -16.702 1.00 1.00 O ATOM 500 CB THR A 34 8.491 -5.287 -15.135 1.00 1.00 C ATOM 501 OG1 THR A 34 7.095 -5.537 -15.171 1.00 1.00 O ATOM 502 CG2 THR A 34 9.048 -5.642 -13.760 1.00 1.00 C ATOM 0 H THR A 34 7.504 -3.304 -13.884 1.00 1.00 H new ATOM 0 HA THR A 34 9.836 -3.685 -15.625 1.00 1.00 H new ATOM 0 HB THR A 34 8.988 -5.910 -15.879 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.906 -6.242 -15.825 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.840 -6.690 -13.543 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.125 -5.476 -13.750 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.577 -5.014 -13.004 1.00 1.00 H new ATOM 510 N ILE A 35 8.649 -3.731 -17.893 1.00 1.00 N ATOM 511 CA ILE A 35 8.049 -3.415 -19.185 1.00 1.00 C ATOM 512 C ILE A 35 6.743 -4.175 -19.357 1.00 1.00 C ATOM 513 O ILE A 35 5.797 -3.671 -19.961 1.00 1.00 O ATOM 514 CB ILE A 35 9.004 -3.772 -20.314 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.437 -3.408 -19.937 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.596 -3.061 -21.599 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.312 -4.655 -19.843 1.00 1.00 C ATOM 0 H ILE A 35 9.561 -4.184 -17.951 1.00 1.00 H new ATOM 0 HA ILE A 35 7.846 -2.345 -19.219 1.00 1.00 H new ATOM 0 HB ILE A 35 8.954 -4.848 -20.481 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.850 -2.725 -20.680 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.443 -2.882 -18.982 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.289 -3.326 -22.397 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.587 -3.365 -21.878 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.620 -1.983 -21.442 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.328 -4.367 -19.573 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.910 -5.325 -19.083 1.00 1.00 H new ATOM 0 HD13 ILE A 35 11.323 -5.165 -20.806 1.00 1.00 H new ATOM 529 N SER A 36 6.694 -5.388 -18.817 1.00 1.00 N ATOM 530 CA SER A 36 5.497 -6.211 -18.903 1.00 1.00 C ATOM 531 C SER A 36 4.365 -5.532 -18.149 1.00 1.00 C ATOM 532 O SER A 36 3.190 -5.697 -18.482 1.00 1.00 O ATOM 533 CB SER A 36 5.771 -7.587 -18.310 1.00 1.00 C ATOM 534 OG SER A 36 5.692 -7.538 -16.893 1.00 1.00 O ATOM 0 H SER A 36 7.470 -5.821 -18.316 1.00 1.00 H new ATOM 0 HA SER A 36 5.212 -6.331 -19.948 1.00 1.00 H new ATOM 0 HB2 SER A 36 5.050 -8.307 -18.696 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.759 -7.931 -18.614 1.00 1.00 H new ATOM 0 HG SER A 36 5.869 -8.429 -16.525 1.00 1.00 H new ATOM 540 N ALA A 37 4.734 -4.755 -17.135 1.00 1.00 N ATOM 541 CA ALA A 37 3.764 -4.031 -16.326 1.00 1.00 C ATOM 542 C ALA A 37 3.056 -2.980 -17.173 1.00 1.00 C ATOM 543 O ALA A 37 2.033 -2.428 -16.769 1.00 1.00 O ATOM 544 CB ALA A 37 4.468 -3.364 -15.149 1.00 1.00 C ATOM 0 H ALA A 37 5.704 -4.611 -16.854 1.00 1.00 H new ATOM 0 HA ALA A 37 3.023 -4.734 -15.947 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.738 -2.824 -14.547 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.952 -4.124 -14.536 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.218 -2.667 -15.522 1.00 1.00 H new ATOM 550 N LEU A 38 3.608 -2.709 -18.352 1.00 1.00 N ATOM 551 CA LEU A 38 3.036 -1.730 -19.265 1.00 1.00 C ATOM 552 C LEU A 38 1.648 -2.175 -19.700 1.00 1.00 C ATOM 553 O LEU A 38 0.756 -1.353 -19.908 1.00 1.00 O ATOM 554 CB LEU A 38 3.939 -1.573 -20.482 1.00 1.00 C ATOM 555 CG LEU A 38 5.255 -0.897 -20.112 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.179 -0.818 -21.323 1.00 1.00 C ATOM 557 CD2 LEU A 38 4.996 0.498 -19.547 1.00 1.00 C ATOM 0 H LEU A 38 4.456 -3.158 -18.697 1.00 1.00 H new ATOM 0 HA LEU A 38 2.955 -0.770 -18.755 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.140 -2.552 -20.917 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.427 -0.985 -21.244 1.00 1.00 H new ATOM 0 HG LEU A 38 5.746 -1.497 -19.346 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.112 -0.332 -21.038 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.390 -1.824 -21.686 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.696 -0.241 -22.112 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.945 0.967 -19.288 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.484 1.104 -20.294 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.374 0.420 -18.655 1.00 1.00 H new ATOM 569 N TRP A 39 1.469 -3.486 -19.827 1.00 1.00 N ATOM 570 CA TRP A 39 0.186 -4.050 -20.228 1.00 1.00 C ATOM 571 C TRP A 39 -0.861 -3.732 -19.169 1.00 1.00 C ATOM 572 O TRP A 39 -2.062 -3.744 -19.439 1.00 1.00 O ATOM 573 CB TRP A 39 0.308 -5.562 -20.412 1.00 1.00 C ATOM 574 CG TRP A 39 1.682 -5.983 -20.843 1.00 1.00 C ATOM 575 CD1 TRP A 39 2.307 -7.164 -20.549 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.609 -5.221 -21.645 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.549 -7.159 -21.123 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.766 -5.996 -21.797 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.570 -3.963 -22.248 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.862 -5.551 -22.518 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.663 -3.510 -22.974 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.800 -4.297 -23.108 1.00 1.00 C ATOM 0 H TRP A 39 2.198 -4.179 -19.657 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.118 -3.610 -21.178 1.00 1.00 H new ATOM 0 HB2 TRP A 39 0.057 -6.059 -19.475 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.419 -5.894 -21.154 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.889 -7.968 -19.961 1.00 1.00 H new ATOM 0 HE1 TRP A 39 4.221 -7.923 -21.055 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.691 -3.343 -22.150 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.744 -6.166 -22.618 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.629 -2.536 -23.439 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.642 -3.930 -23.676 1.00 1.00 H new ATOM 593 N LYS A 40 -0.385 -3.436 -17.963 1.00 1.00 N ATOM 594 CA LYS A 40 -1.258 -3.097 -16.845 1.00 1.00 C ATOM 595 C LYS A 40 -0.850 -1.746 -16.274 1.00 1.00 C ATOM 596 O LYS A 40 -0.885 -1.532 -15.063 1.00 1.00 O ATOM 597 CB LYS A 40 -1.158 -4.169 -15.764 1.00 1.00 C ATOM 598 CG LYS A 40 0.296 -4.414 -15.367 1.00 1.00 C ATOM 599 CD LYS A 40 0.412 -5.551 -14.357 1.00 1.00 C ATOM 600 CE LYS A 40 -0.082 -5.119 -12.980 1.00 1.00 C ATOM 601 NZ LYS A 40 -0.600 -6.281 -12.202 1.00 1.00 N ATOM 0 H LYS A 40 0.609 -3.424 -17.735 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.289 -3.044 -17.196 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.731 -3.862 -14.889 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.601 -5.097 -16.125 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.882 -4.652 -16.255 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.717 -3.503 -14.942 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.167 -6.408 -14.702 1.00 1.00 H new ATOM 0 HD3 LYS A 40 1.450 -5.875 -14.288 1.00 1.00 H new ATOM 0 HE2 LYS A 40 0.732 -4.645 -12.431 1.00 1.00 H new ATOM 0 HE3 LYS A 40 -0.869 -4.373 -13.091 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 -0.929 -5.956 -11.270 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 -1.392 -6.717 -12.716 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 0.159 -6.981 -12.077 1.00 1.00 H new ATOM 615 N LYS A 41 -0.451 -0.842 -17.163 1.00 1.00 N ATOM 616 CA LYS A 41 -0.019 0.495 -16.771 1.00 1.00 C ATOM 617 C LYS A 41 -0.796 0.985 -15.555 1.00 1.00 C ATOM 618 O LYS A 41 -2.007 1.196 -15.621 1.00 1.00 O ATOM 619 CB LYS A 41 -0.206 1.463 -17.935 1.00 1.00 C ATOM 620 CG LYS A 41 1.136 1.842 -18.557 1.00 1.00 C ATOM 621 CD LYS A 41 2.015 2.590 -17.559 1.00 1.00 C ATOM 622 CE LYS A 41 3.282 3.120 -18.223 1.00 1.00 C ATOM 623 NZ LYS A 41 3.678 4.440 -17.656 1.00 1.00 N ATOM 0 H LYS A 41 -0.418 -1.013 -18.168 1.00 1.00 H new ATOM 0 HA LYS A 41 1.037 0.450 -16.505 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -0.845 1.008 -18.691 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.715 2.361 -17.586 1.00 1.00 H new ATOM 0 HG2 LYS A 41 1.650 0.942 -18.895 1.00 1.00 H new ATOM 0 HG3 LYS A 41 0.969 2.464 -19.437 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.454 3.419 -17.128 1.00 1.00 H new ATOM 0 HD3 LYS A 41 2.283 1.925 -16.738 1.00 1.00 H new ATOM 0 HE2 LYS A 41 4.093 2.405 -18.087 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.120 3.217 -19.296 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 4.543 4.775 -18.127 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 2.912 5.127 -17.808 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 3.856 4.340 -16.636 1.00 1.00 H new ATOM 637 N CYS A 42 -0.084 1.168 -14.447 1.00 1.00 N ATOM 638 CA CYS A 42 -0.690 1.640 -13.206 1.00 1.00 C ATOM 639 C CYS A 42 -1.611 2.822 -13.482 1.00 1.00 C ATOM 640 O CYS A 42 -1.313 3.606 -14.407 1.00 0.00 O ATOM 641 CB CYS A 42 0.407 2.054 -12.227 1.00 1.00 C ATOM 642 SG CYS A 42 -0.185 2.187 -10.530 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.630 2.961 -12.773 1.00 0.00 O ATOM 0 H CYS A 42 0.919 0.995 -14.383 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.280 0.833 -12.771 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.218 1.327 -12.268 1.00 1.00 H new ATOM 0 HB3 CYS A 42 0.823 3.012 -12.538 1.00 1.00 H new TER 648 CYS A 42