USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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 4 GLN : amide:sc= 0.285 K(o=1.1,f=-0.26) USER MOD Set 1.2: A 12 THR OG1 : rot 81:sc= 0.777 USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.227 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0.556 K(o=0.56,f=-0.32) USER MOD Single : A 18 SER OG : rot -35:sc= 0.116 USER MOD Single : A 29 ASN : amide:sc= -0.632 K(o=-0.63,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.338 1.513 -0.773 1.00 25.00 N ATOM 2 CA GLY A 1 2.067 0.888 -1.858 1.00 25.00 C ATOM 3 C GLY A 1 3.565 0.853 -1.548 1.00 25.00 C ATOM 4 O GLY A 1 3.950 1.347 -0.488 1.00 25.00 O ATOM 0 H1 GLY A 1 0.697 0.818 -0.340 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.009 1.858 -0.057 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.784 2.312 -1.142 1.00 25.00 H new ATOM 0 HA2 GLY A 1 1.698 -0.126 -2.015 1.00 25.00 H new ATOM 0 HA3 GLY A 1 1.894 1.437 -2.784 1.00 25.00 H new ATOM 10 N CYS A 2 4.384 0.310 -2.432 1.00 25.00 N ATOM 11 CA CYS A 2 5.831 0.226 -2.213 1.00 25.00 C ATOM 12 C CYS A 2 6.481 1.588 -2.240 1.00 25.00 C ATOM 13 O CYS A 2 5.829 2.517 -2.695 1.00 25.00 O ATOM 14 CB CYS A 2 6.441 -0.682 -3.295 1.00 25.00 C ATOM 15 SG CYS A 2 5.911 -0.311 -4.994 1.00 25.00 S ATOM 0 H CYS A 2 4.074 -0.085 -3.320 1.00 25.00 H new ATOM 0 HA CYS A 2 6.013 -0.194 -1.224 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.527 -0.605 -3.244 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.184 -1.717 -3.068 1.00 25.00 H new ATOM 20 N PRO A 3 7.701 1.753 -1.733 1.00 25.00 N ATOM 21 CA PRO A 3 8.292 3.116 -1.690 1.00 25.00 C ATOM 22 C PRO A 3 8.824 3.634 -3.051 1.00 25.00 C ATOM 23 O PRO A 3 10.003 3.934 -3.221 1.00 25.00 O ATOM 24 CB PRO A 3 9.408 2.973 -0.664 1.00 25.00 C ATOM 25 CG PRO A 3 9.860 1.610 -0.857 1.00 25.00 C ATOM 26 CD PRO A 3 8.598 0.796 -1.078 1.00 25.00 C ATOM 0 HA PRO A 3 7.542 3.864 -1.433 1.00 25.00 H new ATOM 0 HB2 PRO A 3 10.209 3.692 -0.837 1.00 25.00 H new ATOM 0 HB3 PRO A 3 9.046 3.138 0.351 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.531 1.536 -1.713 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.412 1.252 0.012 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.785 -0.076 -1.704 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.183 0.431 -0.138 1.00 25.00 H new ATOM 34 N GLN A 4 7.950 3.690 -4.022 1.00 25.00 N ATOM 35 CA GLN A 4 8.216 4.278 -5.310 1.00 25.00 C ATOM 36 C GLN A 4 7.127 5.299 -5.492 1.00 25.00 C ATOM 37 O GLN A 4 6.872 5.797 -6.580 1.00 25.00 O ATOM 38 CB GLN A 4 8.104 3.204 -6.388 1.00 25.00 C ATOM 39 CG GLN A 4 9.279 2.167 -6.400 1.00 25.00 C ATOM 40 CD GLN A 4 10.500 2.641 -7.046 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.585 3.820 -7.434 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.463 1.758 -7.216 1.00 25.00 N ATOM 0 H GLN A 4 7.005 3.316 -3.936 1.00 25.00 H new ATOM 0 HA GLN A 4 9.211 4.717 -5.377 1.00 25.00 H new ATOM 0 HB2 GLN A 4 7.165 2.668 -6.252 1.00 25.00 H new ATOM 0 HB3 GLN A 4 8.055 3.690 -7.363 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.512 1.889 -5.372 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.943 1.262 -6.907 1.00 25.00 H new ATOM 0 HE21 GLN A 4 11.344 0.803 -6.879 1.00 25.00 H new ATOM 0 HE22 GLN A 4 12.327 2.030 -7.684 1.00 25.00 H new ATOM 51 N GLY A 5 6.465 5.638 -4.400 1.00 25.00 N ATOM 52 CA GLY A 5 5.426 6.664 -4.444 1.00 25.00 C ATOM 53 C GLY A 5 5.043 7.097 -3.071 1.00 25.00 C ATOM 54 O GLY A 5 3.936 6.847 -2.596 1.00 25.00 O ATOM 0 H GLY A 5 6.622 5.226 -3.480 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.782 7.522 -5.014 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.550 6.277 -4.965 1.00 25.00 H new ATOM 58 N ARG A 6 5.964 7.786 -2.441 1.00 25.00 N ATOM 59 CA ARG A 6 5.739 8.331 -1.113 1.00 25.00 C ATOM 60 C ARG A 6 6.323 9.755 -1.139 1.00 25.00 C ATOM 61 O ARG A 6 7.084 10.060 -2.036 1.00 25.00 O ATOM 62 CB ARG A 6 6.383 7.449 -0.023 1.00 25.00 C ATOM 63 CG ARG A 6 5.755 6.078 0.102 1.00 25.00 C ATOM 64 CD ARG A 6 6.400 5.198 1.190 1.00 25.00 C ATOM 65 NE ARG A 6 5.886 3.822 1.169 1.00 25.00 N ATOM 66 CZ ARG A 6 6.344 2.808 1.908 1.00 25.00 C ATOM 67 NH1 ARG A 6 7.378 2.923 2.716 1.00 25.00 N ATOM 68 NH2 ARG A 6 5.754 1.643 1.808 1.00 25.00 N ATOM 0 H ARG A 6 6.887 7.987 -2.827 1.00 25.00 H new ATOM 0 HA ARG A 6 4.678 8.355 -0.863 1.00 25.00 H new ATOM 0 HB2 ARG A 6 7.445 7.334 -0.242 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.309 7.961 0.936 1.00 25.00 H new ATOM 0 HG2 ARG A 6 4.694 6.193 0.322 1.00 25.00 H new ATOM 0 HG3 ARG A 6 5.828 5.566 -0.857 1.00 25.00 H new ATOM 0 HD2 ARG A 6 7.481 5.182 1.049 1.00 25.00 H new ATOM 0 HD3 ARG A 6 6.213 5.639 2.169 1.00 25.00 H new ATOM 0 HE ARG A 6 5.112 3.624 0.535 1.00 25.00 H new ATOM 0 HH11 ARG A 6 7.865 3.815 2.797 1.00 25.00 H new ATOM 0 HH12 ARG A 6 7.691 2.120 3.261 1.00 25.00 H new ATOM 0 HH21 ARG A 6 4.962 1.525 1.176 1.00 25.00 H new ATOM 0 HH22 ARG A 6 6.086 0.854 2.362 1.00 25.00 H new ATOM 82 N GLY A 7 5.938 10.574 -0.156 1.00 25.00 N ATOM 83 CA GLY A 7 6.388 11.959 -0.108 1.00 25.00 C ATOM 84 C GLY A 7 7.858 12.155 -0.461 1.00 25.00 C ATOM 85 O GLY A 7 8.135 12.950 -1.330 1.00 25.00 O ATOM 0 H GLY A 7 5.321 10.301 0.609 1.00 25.00 H new ATOM 0 HA2 GLY A 7 5.780 12.550 -0.793 1.00 25.00 H new ATOM 0 HA3 GLY A 7 6.212 12.351 0.894 1.00 25.00 H new ATOM 89 N ASP A 8 8.793 11.504 0.216 1.00 25.00 N ATOM 90 CA ASP A 8 10.223 11.677 -0.069 1.00 25.00 C ATOM 91 C ASP A 8 10.747 10.536 -0.989 1.00 25.00 C ATOM 92 O ASP A 8 11.971 10.365 -1.137 1.00 25.00 O ATOM 93 CB ASP A 8 11.019 11.753 1.220 1.00 25.00 C ATOM 94 CG ASP A 8 10.684 13.025 2.053 1.00 25.00 C ATOM 95 OD1 ASP A 8 10.812 14.141 1.522 1.00 25.00 O ATOM 96 OD2 ASP A 8 10.333 12.878 3.254 1.00 25.00 O ATOM 0 H ASP A 8 8.593 10.847 0.970 1.00 25.00 H new ATOM 0 HA ASP A 8 10.355 12.619 -0.602 1.00 25.00 H new ATOM 0 HB2 ASP A 8 10.818 10.866 1.820 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.084 11.745 0.987 1.00 25.00 H new ATOM 101 N TRP A 9 9.859 9.774 -1.600 1.00 25.00 N ATOM 102 CA TRP A 9 10.271 8.660 -2.484 1.00 25.00 C ATOM 103 C TRP A 9 9.636 8.853 -3.815 1.00 25.00 C ATOM 104 O TRP A 9 8.554 8.319 -4.082 1.00 25.00 O ATOM 105 CB TRP A 9 9.878 7.266 -1.968 1.00 25.00 C ATOM 106 CG TRP A 9 10.708 6.776 -0.875 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.684 5.831 -0.919 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.666 7.225 0.488 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.265 5.659 0.300 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.671 6.521 1.193 1.00 25.00 C ATOM 111 CE3 TRP A 9 9.882 8.172 1.190 1.00 25.00 C ATOM 112 CZ2 TRP A 9 11.936 6.747 2.567 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.133 8.391 2.552 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.154 7.677 3.225 1.00 25.00 C ATOM 0 H TRP A 9 8.850 9.892 -1.512 1.00 25.00 H new ATOM 0 HA TRP A 9 11.360 8.688 -2.527 1.00 25.00 H new ATOM 0 HB2 TRP A 9 8.840 7.293 -1.637 1.00 25.00 H new ATOM 0 HB3 TRP A 9 9.930 6.557 -2.794 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.963 5.286 -1.808 1.00 25.00 H new ATOM 0 HE1 TRP A 9 13.015 5.002 0.515 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.101 8.719 0.683 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.721 6.212 3.081 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 9.540 9.113 3.094 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.325 7.863 4.275 1.00 25.00 H new ATOM 125 N ALA A 10 10.317 9.653 -4.616 1.00 25.00 N ATOM 126 CA ALA A 10 9.902 9.909 -5.993 1.00 25.00 C ATOM 127 C ALA A 10 10.101 8.576 -6.773 1.00 25.00 C ATOM 128 O ALA A 10 10.959 7.733 -6.409 1.00 25.00 O ATOM 129 CB ALA A 10 10.789 11.042 -6.583 1.00 25.00 C ATOM 0 H ALA A 10 11.168 10.142 -4.338 1.00 25.00 H new ATOM 0 HA ALA A 10 8.862 10.229 -6.059 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.488 11.242 -7.611 1.00 25.00 H new ATOM 0 HB2 ALA A 10 10.668 11.947 -5.987 1.00 25.00 H new ATOM 0 HB3 ALA A 10 11.834 10.733 -6.564 1.00 25.00 H new ATOM 135 N PRO A 11 9.317 8.380 -7.849 1.00 25.00 N ATOM 136 CA PRO A 11 9.448 7.084 -8.552 1.00 25.00 C ATOM 137 C PRO A 11 10.647 6.912 -9.424 1.00 25.00 C ATOM 138 O PRO A 11 11.426 7.835 -9.672 1.00 25.00 O ATOM 139 CB PRO A 11 8.144 7.060 -9.370 1.00 25.00 C ATOM 140 CG PRO A 11 7.789 8.481 -9.635 1.00 25.00 C ATOM 141 CD PRO A 11 8.234 9.227 -8.402 1.00 25.00 C ATOM 0 HA PRO A 11 9.593 6.265 -7.848 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.281 6.513 -10.303 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.349 6.557 -8.819 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.293 8.855 -10.526 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.718 8.596 -9.802 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.593 10.227 -8.647 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.417 9.347 -7.690 1.00 25.00 H new ATOM 149 N THR A 12 10.837 5.680 -9.893 1.00 25.00 N ATOM 150 CA THR A 12 11.949 5.332 -10.793 1.00 25.00 C ATOM 151 C THR A 12 11.421 5.069 -12.219 1.00 25.00 C ATOM 152 O THR A 12 10.427 4.310 -12.368 1.00 25.00 O ATOM 153 CB THR A 12 12.637 4.082 -10.301 1.00 25.00 C ATOM 154 OG1 THR A 12 12.994 4.326 -8.943 1.00 25.00 O ATOM 155 CG2 THR A 12 13.943 3.746 -11.063 1.00 25.00 C ATOM 0 H THR A 12 10.230 4.893 -9.664 1.00 25.00 H new ATOM 0 HA THR A 12 12.651 6.166 -10.807 1.00 25.00 H new ATOM 0 HB THR A 12 11.954 3.245 -10.445 1.00 25.00 H new ATOM 0 HG1 THR A 12 12.215 4.174 -8.368 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.380 2.835 -10.653 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.720 3.598 -12.120 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.650 4.568 -10.954 1.00 25.00 H new ATOM 163 N SER A 13 12.027 5.661 -13.237 1.00 25.00 N ATOM 164 CA SER A 13 11.573 5.487 -14.602 1.00 25.00 C ATOM 165 C SER A 13 11.857 4.039 -14.972 1.00 25.00 C ATOM 166 O SER A 13 12.931 3.471 -14.666 1.00 25.00 O ATOM 167 CB SER A 13 12.330 6.380 -15.557 1.00 25.00 C ATOM 168 OG SER A 13 11.406 7.123 -16.329 1.00 25.00 O ATOM 0 H SER A 13 12.840 6.270 -13.139 1.00 25.00 H new ATOM 0 HA SER A 13 10.515 5.741 -14.672 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.984 7.053 -15.003 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.967 5.780 -16.207 1.00 25.00 H new ATOM 0 HG SER A 13 11.892 7.706 -16.949 1.00 25.00 H new ATOM 174 N CYS A 14 10.915 3.471 -15.678 1.00 25.00 N ATOM 175 CA CYS A 14 10.998 2.075 -16.070 1.00 25.00 C ATOM 176 C CYS A 14 10.384 1.862 -17.469 1.00 25.00 C ATOM 177 O CYS A 14 9.730 2.722 -18.038 1.00 25.00 O ATOM 178 CB CYS A 14 10.178 1.248 -15.080 1.00 25.00 C ATOM 179 SG CYS A 14 8.469 1.915 -14.926 1.00 25.00 S ATOM 0 H CYS A 14 10.074 3.951 -15.998 1.00 25.00 H new ATOM 0 HA CYS A 14 12.046 1.777 -16.081 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.139 0.210 -15.411 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.664 1.254 -14.105 1.00 25.00 H new ATOM 184 N SER A 15 10.519 0.633 -17.972 1.00 25.00 N ATOM 185 CA SER A 15 9.962 0.251 -19.288 1.00 25.00 C ATOM 186 C SER A 15 9.225 -1.094 -19.111 1.00 25.00 C ATOM 187 O SER A 15 8.524 -1.515 -19.992 1.00 25.00 O ATOM 188 CB SER A 15 11.120 0.073 -20.318 1.00 25.00 C ATOM 189 OG SER A 15 12.046 1.109 -20.267 1.00 25.00 O ATOM 0 H SER A 15 11.009 -0.122 -17.493 1.00 25.00 H new ATOM 0 HA SER A 15 9.282 1.021 -19.653 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.628 -0.873 -20.128 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.702 0.014 -21.323 1.00 25.00 H new ATOM 0 HG SER A 15 12.751 0.950 -20.929 1.00 25.00 H new ATOM 195 N GLN A 16 9.382 -1.752 -17.988 1.00 25.00 N ATOM 196 CA GLN A 16 8.732 -3.040 -17.710 1.00 25.00 C ATOM 197 C GLN A 16 8.555 -3.154 -16.210 1.00 25.00 C ATOM 198 O GLN A 16 9.272 -2.463 -15.439 1.00 25.00 O ATOM 199 CB GLN A 16 9.576 -4.195 -18.240 1.00 25.00 C ATOM 200 CG GLN A 16 10.891 -4.383 -17.536 1.00 25.00 C ATOM 201 CD GLN A 16 11.804 -5.411 -18.182 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.336 -6.307 -18.921 1.00 25.00 O ATOM 203 NE2 GLN A 16 13.118 -5.295 -17.922 1.00 25.00 N ATOM 0 H GLN A 16 9.968 -1.417 -17.224 1.00 25.00 H new ATOM 0 HA GLN A 16 7.764 -3.089 -18.210 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.000 -5.117 -18.158 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.767 -4.032 -19.301 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.410 -3.425 -17.499 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.699 -4.681 -16.505 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.453 -4.548 -17.313 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.779 -5.954 -18.333 1.00 25.00 H new ATOM 212 N ASP A 17 7.657 -4.034 -15.784 1.00 25.00 N ATOM 213 CA ASP A 17 7.401 -4.273 -14.344 1.00 25.00 C ATOM 214 C ASP A 17 8.607 -4.833 -13.643 1.00 25.00 C ATOM 215 O ASP A 17 8.785 -4.655 -12.448 1.00 25.00 O ATOM 216 CB ASP A 17 6.242 -5.275 -14.121 1.00 25.00 C ATOM 217 CG ASP A 17 4.885 -4.763 -14.601 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.772 -3.568 -14.957 1.00 25.00 O ATOM 219 OD2 ASP A 17 3.975 -5.589 -14.701 1.00 25.00 O ATOM 0 H ASP A 17 7.085 -4.603 -16.408 1.00 25.00 H new ATOM 0 HA ASP A 17 7.143 -3.297 -13.933 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.473 -6.205 -14.640 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.176 -5.510 -13.059 1.00 25.00 H new ATOM 224 N SER A 18 9.443 -5.597 -14.367 1.00 25.00 N ATOM 225 CA SER A 18 10.631 -6.190 -13.710 1.00 25.00 C ATOM 226 C SER A 18 11.666 -5.120 -13.310 1.00 25.00 C ATOM 227 O SER A 18 12.567 -5.404 -12.502 1.00 25.00 O ATOM 228 CB SER A 18 11.317 -7.254 -14.584 1.00 25.00 C ATOM 229 OG SER A 18 12.298 -8.036 -13.822 1.00 25.00 O ATOM 0 H SER A 18 9.333 -5.814 -15.358 1.00 25.00 H new ATOM 0 HA SER A 18 10.253 -6.673 -12.809 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.564 -7.923 -15.001 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.813 -6.769 -15.425 1.00 25.00 H new ATOM 0 HG SER A 18 12.729 -7.461 -13.156 1.00 25.00 H new ATOM 235 N ASP A 19 11.580 -3.923 -13.898 1.00 25.00 N ATOM 236 CA ASP A 19 12.473 -2.830 -13.499 1.00 25.00 C ATOM 237 C ASP A 19 12.083 -2.342 -12.088 1.00 25.00 C ATOM 238 O ASP A 19 12.812 -1.560 -11.472 1.00 25.00 O ATOM 239 CB ASP A 19 12.352 -1.628 -14.436 1.00 25.00 C ATOM 240 CG ASP A 19 12.821 -1.916 -15.871 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.471 -2.957 -16.119 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.457 -1.145 -16.758 1.00 50.00 O ATOM 0 H ASP A 19 10.916 -3.688 -14.636 1.00 25.00 H new ATOM 0 HA ASP A 19 13.492 -3.217 -13.531 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.313 -1.301 -14.461 1.00 25.00 H new ATOM 0 HB3 ASP A 19 12.936 -0.802 -14.031 1.00 25.00 H new ATOM 247 N CYS A 20 10.940 -2.755 -11.568 1.00 25.00 N ATOM 248 CA CYS A 20 10.426 -2.204 -10.335 1.00 25.00 C ATOM 249 C CYS A 20 10.588 -3.115 -9.094 1.00 25.00 C ATOM 250 O CYS A 20 11.020 -4.262 -9.216 1.00 25.00 O ATOM 251 CB CYS A 20 8.938 -1.819 -10.530 1.00 25.00 C ATOM 252 SG CYS A 20 8.740 -0.735 -11.974 1.00 25.00 S ATOM 0 H CYS A 20 10.350 -3.474 -11.987 1.00 25.00 H new ATOM 0 HA CYS A 20 11.035 -1.326 -10.119 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.338 -2.720 -10.660 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.567 -1.315 -9.637 1.00 25.00 H new ATOM 257 N LEU A 21 10.247 -2.589 -7.931 1.00 25.00 N ATOM 258 CA LEU A 21 10.328 -3.376 -6.736 1.00 25.00 C ATOM 259 C LEU A 21 9.191 -4.415 -6.729 1.00 25.00 C ATOM 260 O LEU A 21 8.275 -4.388 -7.559 1.00 25.00 O ATOM 261 CB LEU A 21 10.207 -2.480 -5.545 1.00 25.00 C ATOM 262 CG LEU A 21 11.383 -1.519 -5.309 1.00 25.00 C ATOM 263 CD1 LEU A 21 11.024 -0.492 -4.196 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.661 -2.229 -4.889 1.00 25.00 C ATOM 0 H LEU A 21 9.917 -1.633 -7.799 1.00 25.00 H new ATOM 0 HA LEU A 21 11.286 -3.894 -6.700 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.296 -1.891 -5.648 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.086 -3.101 -4.657 1.00 25.00 H new ATOM 0 HG LEU A 21 11.561 -1.026 -6.265 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.865 0.183 -4.039 1.00 25.00 H new ATOM 0 HD12 LEU A 21 10.149 0.083 -4.500 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.805 -1.022 -3.269 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.452 -1.495 -4.738 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.487 -2.771 -3.960 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.960 -2.930 -5.668 1.00 25.00 H new ATOM 276 N ALA A 22 9.286 -5.362 -5.825 1.00 25.00 N ATOM 277 CA ALA A 22 8.295 -6.448 -5.731 1.00 25.00 C ATOM 278 C ALA A 22 6.860 -5.984 -5.423 1.00 25.00 C ATOM 279 O ALA A 22 6.640 -5.352 -4.374 1.00 25.00 O ATOM 280 CB ALA A 22 8.768 -7.457 -4.675 1.00 25.00 C ATOM 0 H ALA A 22 10.036 -5.416 -5.135 1.00 25.00 H new ATOM 0 HA ALA A 22 8.237 -6.905 -6.719 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.043 -8.267 -4.595 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.736 -7.864 -4.968 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.862 -6.958 -3.711 1.00 25.00 H new ATOM 286 N GLY A 23 5.919 -6.297 -6.321 1.00 25.00 N ATOM 287 CA GLY A 23 4.520 -6.001 -6.078 1.00 25.00 C ATOM 288 C GLY A 23 4.119 -4.685 -6.753 1.00 25.00 C ATOM 289 O GLY A 23 2.928 -4.375 -6.866 1.00 25.00 O ATOM 0 H GLY A 23 6.108 -6.752 -7.214 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.900 -6.813 -6.457 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.338 -5.935 -5.005 1.00 25.00 H new ATOM 293 N CYS A 24 5.150 -3.965 -7.269 1.00 25.00 N ATOM 294 CA CYS A 24 4.972 -2.700 -7.949 1.00 25.00 C ATOM 295 C CYS A 24 4.958 -3.018 -9.423 1.00 25.00 C ATOM 296 O CYS A 24 5.472 -4.076 -9.813 1.00 25.00 O ATOM 297 CB CYS A 24 6.150 -1.788 -7.641 1.00 25.00 C ATOM 298 SG CYS A 24 6.768 -1.888 -5.930 1.00 25.00 S ATOM 0 H CYS A 24 6.123 -4.266 -7.213 1.00 25.00 H new ATOM 0 HA CYS A 24 4.056 -2.199 -7.634 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.966 -2.030 -8.322 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.858 -0.758 -7.847 1.00 25.00 H new ATOM 303 N VAL A 25 4.487 -2.098 -10.239 1.00 25.00 N ATOM 304 CA VAL A 25 4.378 -2.259 -11.710 1.00 25.00 C ATOM 305 C VAL A 25 4.919 -1.018 -12.401 1.00 25.00 C ATOM 306 O VAL A 25 5.111 0.012 -11.759 1.00 25.00 O ATOM 307 CB VAL A 25 2.870 -2.460 -12.155 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.382 -3.844 -11.665 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.941 -1.307 -11.542 1.00 25.00 C ATOM 0 H VAL A 25 4.157 -1.191 -9.910 1.00 25.00 H new ATOM 0 HA VAL A 25 4.954 -3.140 -11.993 1.00 25.00 H new ATOM 0 HB VAL A 25 2.808 -2.406 -13.242 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.345 -3.992 -11.966 1.00 25.00 H new ATOM 0 HG12 VAL A 25 3.002 -4.625 -12.104 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.454 -3.892 -10.578 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.910 -1.463 -11.859 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.994 -1.337 -10.454 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.286 -0.335 -11.895 1.00 25.00 H new ATOM 319 N CYS A 26 5.126 -1.069 -13.711 1.00 25.00 N ATOM 320 CA CYS A 26 5.542 0.117 -14.447 1.00 25.00 C ATOM 321 C CYS A 26 4.229 0.794 -14.907 1.00 25.00 C ATOM 322 O CYS A 26 3.429 0.208 -15.658 1.00 25.00 O ATOM 323 CB CYS A 26 6.441 -0.260 -15.657 1.00 25.00 C ATOM 324 SG CYS A 26 7.380 1.109 -16.435 1.00 25.00 S ATOM 0 H CYS A 26 5.014 -1.908 -14.280 1.00 25.00 H new ATOM 0 HA CYS A 26 6.142 0.786 -13.830 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.152 -1.019 -15.331 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.812 -0.719 -16.420 1.00 25.00 H new ATOM 329 N GLY A 27 3.982 1.994 -14.389 1.00 25.00 N ATOM 330 CA GLY A 27 2.747 2.694 -14.652 1.00 25.00 C ATOM 331 C GLY A 27 2.701 3.299 -16.047 1.00 25.00 C ATOM 332 O GLY A 27 3.697 3.259 -16.774 1.00 25.00 O ATOM 0 H GLY A 27 4.630 2.497 -13.783 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.911 2.005 -14.531 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.618 3.485 -13.913 1.00 25.00 H new ATOM 336 N PRO A 28 1.578 3.928 -16.453 1.00 25.00 N ATOM 337 CA PRO A 28 1.490 4.465 -17.809 1.00 25.00 C ATOM 338 C PRO A 28 2.272 5.776 -18.011 1.00 25.00 C ATOM 339 O PRO A 28 2.589 6.234 -19.081 1.00 25.00 O ATOM 340 CB PRO A 28 -0.015 4.677 -17.999 1.00 25.00 C ATOM 341 CG PRO A 28 -0.540 4.975 -16.624 1.00 25.00 C ATOM 342 CD PRO A 28 0.311 4.137 -15.717 1.00 25.00 C ATOM 0 HA PRO A 28 1.939 3.791 -18.538 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.214 5.500 -18.685 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.489 3.790 -18.419 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.453 6.035 -16.385 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.594 4.714 -16.535 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.487 4.641 -14.766 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.173 3.187 -15.490 1.00 25.00 H new ATOM 350 N ASN A 29 2.629 6.354 -16.883 1.00 25.00 N ATOM 351 CA ASN A 29 3.505 7.533 -16.835 1.00 25.00 C ATOM 352 C ASN A 29 4.989 7.112 -17.068 1.00 25.00 C ATOM 353 O ASN A 29 5.868 7.955 -17.237 1.00 25.00 O ATOM 354 CB ASN A 29 3.358 8.173 -15.440 1.00 25.00 C ATOM 355 CG ASN A 29 3.726 7.232 -14.295 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.911 6.070 -14.488 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.762 7.713 -13.104 1.00 25.00 N ATOM 0 H ASN A 29 2.326 6.028 -15.965 1.00 25.00 H new ATOM 0 HA ASN A 29 3.225 8.242 -17.614 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.989 9.060 -15.388 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.329 8.506 -15.309 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.950 7.099 -12.312 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.602 8.709 -12.951 1.00 25.00 H new ATOM 364 N GLY A 30 5.225 5.806 -17.082 1.00 25.00 N ATOM 365 CA GLY A 30 6.544 5.269 -17.379 1.00 25.00 C ATOM 366 C GLY A 30 7.432 5.176 -16.180 1.00 25.00 C ATOM 367 O GLY A 30 8.668 5.109 -16.280 1.00 25.00 O ATOM 0 H GLY A 30 4.516 5.098 -16.890 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.434 4.277 -17.818 1.00 25.00 H new ATOM 0 HA3 GLY A 30 7.024 5.898 -18.129 1.00 25.00 H new ATOM 371 N PHE A 31 6.785 5.188 -15.046 1.00 25.00 N ATOM 372 CA PHE A 31 7.433 5.149 -13.732 1.00 25.00 C ATOM 373 C PHE A 31 6.933 3.972 -12.931 1.00 25.00 C ATOM 374 O PHE A 31 5.783 3.632 -13.053 1.00 25.00 O ATOM 375 CB PHE A 31 7.089 6.392 -12.944 1.00 25.00 C ATOM 376 CG PHE A 31 7.934 7.582 -13.249 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.278 7.603 -12.870 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.421 8.686 -13.914 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.088 8.743 -13.116 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.200 9.841 -14.146 1.00 25.00 C ATOM 381 CZ PHE A 31 9.529 9.880 -13.765 1.00 25.00 C ATOM 0 H PHE A 31 5.767 5.226 -14.992 1.00 25.00 H new ATOM 0 HA PHE A 31 8.508 5.075 -13.899 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.046 6.647 -13.132 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.175 6.166 -11.881 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.707 6.740 -12.383 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.399 8.662 -14.263 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.124 8.747 -12.812 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.754 10.701 -14.625 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.131 10.756 -13.956 1.00 25.00 H new ATOM 391 N CYS A 32 7.788 3.406 -12.103 1.00 25.00 N ATOM 392 CA CYS A 32 7.395 2.346 -11.166 1.00 25.00 C ATOM 393 C CYS A 32 6.381 2.873 -10.171 1.00 25.00 C ATOM 394 O CYS A 32 6.476 4.042 -9.759 1.00 25.00 O ATOM 395 CB CYS A 32 8.565 1.836 -10.415 1.00 25.00 C ATOM 396 SG CYS A 32 9.741 0.968 -11.486 1.00 25.00 S ATOM 0 H CYS A 32 8.775 3.660 -12.052 1.00 25.00 H new ATOM 0 HA CYS A 32 6.961 1.536 -11.753 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.070 2.668 -9.923 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.224 1.161 -9.630 1.00 25.00 H new ATOM 401 N GLY A 33 5.489 2.015 -9.708 1.00 25.00 N ATOM 402 CA GLY A 33 4.557 2.380 -8.649 1.00 25.00 C ATOM 403 C GLY A 33 3.728 1.227 -8.201 1.00 25.00 C ATOM 404 O GLY A 33 3.812 0.161 -8.844 1.00 50.00 O ATOM 405 OXT GLY A 33 3.095 1.332 -7.113 1.00 50.00 O ATOM 0 H GLY A 33 5.388 1.059 -10.048 1.00 25.00 H new ATOM 0 HA2 GLY A 33 5.113 2.776 -7.799 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.904 3.178 -9.002 1.00 25.00 H new TER 409 GLY A 33