USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 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 -150:sc= 1 USER MOD Set 1.2: A 36 SER OG : rot -47:sc= 1.1 USER MOD Set 2.1: A 4 LYS NZ :NH3+ -174:sc= 0.375 (180deg=-0.195) USER MOD Set 2.2: A 33 SER OG : rot -3:sc= 1.73! USER MOD Set 3.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 32 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 1 CYS N :NH3+ -122:sc= 0.146 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -0.723 F(o=-2.7,f=-0.72) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 17:sc= 0.114! USER MOD Single : A 18 MET CE :methyl -118:sc= -12.5! (180deg=-19.2!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -2.66! C(o=-2.7!,f=-3.2!) USER MOD Single : A 28 GLN : amide:sc= -2.92! C(o=-2.9!,f=-2.4!) 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 2.043 -0.859 0.249 1.00 1.00 N ATOM 2 CA CYS A 1 2.695 -0.515 -1.044 1.00 1.00 C ATOM 3 C CYS A 1 4.009 0.201 -0.758 1.00 1.00 C ATOM 4 O CYS A 1 4.333 0.471 0.399 1.00 1.00 O ATOM 5 CB CYS A 1 1.789 0.387 -1.882 1.00 1.00 C ATOM 6 SG CYS A 1 2.154 0.292 -3.642 1.00 1.00 S ATOM 0 H1 CYS A 1 1.892 -1.887 0.299 1.00 1.00 H new ATOM 0 H2 CYS A 1 2.654 -0.560 1.036 1.00 1.00 H new ATOM 0 H3 CYS A 1 1.127 -0.371 0.317 1.00 1.00 H new ATOM 0 HA CYS A 1 2.881 -1.431 -1.605 1.00 1.00 H new ATOM 0 HB2 CYS A 1 0.749 0.107 -1.715 1.00 1.00 H new ATOM 0 HB3 CYS A 1 1.899 1.418 -1.547 1.00 1.00 H new ATOM 13 N ALA A 2 4.768 0.509 -1.802 1.00 1.00 N ATOM 14 CA ALA A 2 6.043 1.198 -1.633 1.00 1.00 C ATOM 15 C ALA A 2 6.534 1.753 -2.962 1.00 1.00 C ATOM 16 O ALA A 2 5.794 1.786 -3.945 1.00 1.00 O ATOM 17 CB ALA A 2 7.080 0.238 -1.058 1.00 1.00 C ATOM 0 H ALA A 2 4.526 0.295 -2.769 1.00 1.00 H new ATOM 0 HA ALA A 2 5.898 2.029 -0.942 1.00 1.00 H new ATOM 0 HB1 ALA A 2 8.029 0.759 -0.935 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.739 -0.129 -0.090 1.00 1.00 H new ATOM 0 HB3 ALA A 2 7.214 -0.603 -1.738 1.00 1.00 H new ATOM 23 N LYS A 3 7.790 2.185 -2.984 1.00 1.00 N ATOM 24 CA LYS A 3 8.392 2.738 -4.191 1.00 1.00 C ATOM 25 C LYS A 3 9.400 1.751 -4.769 1.00 1.00 C ATOM 26 O LYS A 3 9.484 0.607 -4.322 1.00 1.00 O ATOM 27 CB LYS A 3 9.085 4.060 -3.870 1.00 1.00 C ATOM 28 CG LYS A 3 8.079 5.202 -3.766 1.00 1.00 C ATOM 29 CD LYS A 3 7.564 5.609 -5.144 1.00 1.00 C ATOM 30 CE LYS A 3 8.531 6.566 -5.834 1.00 1.00 C ATOM 31 NZ LYS A 3 8.207 7.985 -5.512 1.00 1.00 N ATOM 0 H LYS A 3 8.413 2.163 -2.176 1.00 1.00 H new ATOM 0 HA LYS A 3 7.608 2.918 -4.927 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.632 3.968 -2.932 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.817 4.287 -4.645 1.00 1.00 H new ATOM 0 HG2 LYS A 3 7.242 4.897 -3.137 1.00 1.00 H new ATOM 0 HG3 LYS A 3 8.546 6.059 -3.281 1.00 1.00 H new ATOM 0 HD2 LYS A 3 7.426 4.721 -5.760 1.00 1.00 H new ATOM 0 HD3 LYS A 3 6.588 6.083 -5.045 1.00 1.00 H new ATOM 0 HE2 LYS A 3 9.551 6.343 -5.522 1.00 1.00 H new ATOM 0 HE3 LYS A 3 8.487 6.416 -6.913 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 8.881 8.613 -5.995 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 7.241 8.202 -5.832 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 8.272 8.131 -4.484 1.00 1.00 H new ATOM 45 N LYS A 4 10.165 2.198 -5.759 1.00 1.00 N ATOM 46 CA LYS A 4 11.169 1.348 -6.392 1.00 1.00 C ATOM 47 C LYS A 4 12.365 1.164 -5.466 1.00 1.00 C ATOM 48 O LYS A 4 12.625 1.997 -4.598 1.00 1.00 O ATOM 49 CB LYS A 4 11.624 1.968 -7.710 1.00 1.00 C ATOM 50 CG LYS A 4 10.600 1.727 -8.815 1.00 1.00 C ATOM 51 CD LYS A 4 11.241 1.827 -10.196 1.00 1.00 C ATOM 52 CE LYS A 4 10.581 2.920 -11.033 1.00 1.00 C ATOM 53 NZ LYS A 4 10.610 2.585 -12.486 1.00 1.00 N ATOM 0 H LYS A 4 10.110 3.142 -6.141 1.00 1.00 H new ATOM 0 HA LYS A 4 10.725 0.373 -6.592 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.775 3.039 -7.578 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.585 1.544 -8.002 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.152 0.741 -8.690 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.794 2.456 -8.732 1.00 1.00 H new ATOM 0 HD2 LYS A 4 12.305 2.038 -10.091 1.00 1.00 H new ATOM 0 HD3 LYS A 4 11.155 0.870 -10.710 1.00 1.00 H new ATOM 0 HE2 LYS A 4 9.549 3.055 -10.710 1.00 1.00 H new ATOM 0 HE3 LYS A 4 11.093 3.867 -10.866 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 10.247 3.390 -13.035 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 11.588 2.381 -12.776 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 10.015 1.750 -12.662 1.00 1.00 H new ATOM 67 N ARG A 5 13.091 0.067 -5.657 1.00 1.00 N ATOM 68 CA ARG A 5 14.263 -0.228 -4.838 1.00 1.00 C ATOM 69 C ARG A 5 13.845 -0.727 -3.460 1.00 1.00 C ATOM 70 O ARG A 5 14.688 -0.966 -2.596 1.00 1.00 O ATOM 71 CB ARG A 5 15.127 1.021 -4.694 1.00 1.00 C ATOM 72 CG ARG A 5 15.202 1.800 -6.004 1.00 1.00 C ATOM 73 CD ARG A 5 14.590 3.190 -5.854 1.00 1.00 C ATOM 74 NE ARG A 5 15.401 4.180 -6.555 1.00 1.00 N ATOM 75 CZ ARG A 5 16.567 4.596 -6.070 1.00 1.00 C ATOM 76 NH1 ARG A 5 17.065 4.044 -4.971 1.00 1.00 N ATOM 77 NH2 ARG A 5 17.236 5.564 -6.682 1.00 1.00 N ATOM 0 H ARG A 5 12.889 -0.633 -6.371 1.00 1.00 H new ATOM 0 HA ARG A 5 14.839 -1.010 -5.332 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.718 1.660 -3.912 1.00 1.00 H new ATOM 0 HB3 ARG A 5 16.131 0.736 -4.380 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.242 1.889 -6.318 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.678 1.252 -6.787 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.576 3.193 -6.253 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.518 3.451 -4.798 1.00 1.00 H new ATOM 0 HE ARG A 5 15.065 4.562 -7.439 1.00 1.00 H new ATOM 0 HH11 ARG A 5 16.553 3.300 -4.497 1.00 1.00 H new ATOM 0 HH12 ARG A 5 17.960 4.364 -4.600 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.856 5.991 -7.527 1.00 1.00 H new ATOM 0 HH22 ARG A 5 18.130 5.881 -6.308 1.00 1.00 H new ATOM 91 N ASN A 6 12.540 -0.882 -3.256 1.00 1.00 N ATOM 92 CA ASN A 6 12.013 -1.352 -1.983 1.00 1.00 C ATOM 93 C ASN A 6 11.915 -2.870 -1.982 1.00 1.00 C ATOM 94 O ASN A 6 11.203 -3.456 -2.796 1.00 1.00 O ATOM 95 CB ASN A 6 10.636 -0.744 -1.745 1.00 1.00 C ATOM 96 CG ASN A 6 10.763 0.736 -1.411 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.118 1.539 -2.407 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.542 1.147 -0.271 1.00 1.00 N flip ATOM 0 H ASN A 6 11.828 -0.688 -3.960 1.00 1.00 H new ATOM 0 HA ASN A 6 12.688 -1.045 -1.184 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.016 -0.872 -2.632 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.136 -1.266 -0.929 1.00 1.00 H new ATOM 0 HD21 ASN A 6 10.272 0.493 0.463 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.629 2.141 -0.062 1.00 1.00 H new ATOM 105 N TRP A 7 12.636 -3.506 -1.065 1.00 1.00 N ATOM 106 CA TRP A 7 12.631 -4.958 -0.963 1.00 1.00 C ATOM 107 C TRP A 7 11.208 -5.496 -1.035 1.00 1.00 C ATOM 108 O TRP A 7 10.271 -4.873 -0.535 1.00 1.00 O ATOM 109 CB TRP A 7 13.292 -5.388 0.336 1.00 1.00 C ATOM 110 CG TRP A 7 14.786 -5.411 0.233 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.531 -5.771 -0.857 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.723 -5.053 1.264 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.857 -5.651 -0.541 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.010 -5.218 0.740 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.592 -4.612 2.578 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.147 -4.956 1.486 1.00 1.00 C ATOM 117 CZ3 TRP A 7 16.724 -4.346 3.335 1.00 1.00 C ATOM 118 CH2 TRP A 7 17.993 -4.516 2.793 1.00 1.00 C ATOM 0 H TRP A 7 13.231 -3.037 -0.382 1.00 1.00 H new ATOM 0 HA TRP A 7 13.194 -5.369 -1.801 1.00 1.00 H new ATOM 0 HB2 TRP A 7 12.996 -4.708 1.134 1.00 1.00 H new ATOM 0 HB3 TRP A 7 12.934 -6.380 0.613 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.138 -6.096 -1.809 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.626 -5.858 -1.179 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.610 -4.477 3.008 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.130 -5.091 1.061 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 16.618 -4.004 4.354 1.00 1.00 H new ATOM 0 HH2 TRP A 7 18.865 -4.304 3.394 1.00 1.00 H new ATOM 129 N CYS A 8 11.056 -6.656 -1.663 1.00 1.00 N ATOM 130 CA CYS A 8 9.751 -7.290 -1.813 1.00 1.00 C ATOM 131 C CYS A 8 9.509 -8.283 -0.683 1.00 1.00 C ATOM 132 O CYS A 8 8.563 -8.141 0.091 1.00 1.00 O ATOM 133 CB CYS A 8 9.681 -8.004 -3.158 1.00 1.00 C ATOM 134 SG CYS A 8 8.000 -8.445 -3.621 1.00 1.00 S ATOM 0 H CYS A 8 11.826 -7.180 -2.079 1.00 1.00 H new ATOM 0 HA CYS A 8 8.978 -6.522 -1.771 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.110 -7.363 -3.928 1.00 1.00 H new ATOM 0 HB3 CYS A 8 10.291 -8.906 -3.118 1.00 1.00 H new ATOM 139 N GLY A 9 10.372 -9.291 -0.595 1.00 1.00 N ATOM 140 CA GLY A 9 10.256 -10.313 0.441 1.00 1.00 C ATOM 141 C GLY A 9 8.877 -10.955 0.415 1.00 1.00 C ATOM 142 O GLY A 9 8.129 -10.883 1.390 1.00 1.00 O ATOM 0 H GLY A 9 11.160 -9.422 -1.229 1.00 1.00 H new ATOM 0 HA2 GLY A 9 11.020 -11.076 0.293 1.00 1.00 H new ATOM 0 HA3 GLY A 9 10.436 -9.868 1.419 1.00 1.00 H new ATOM 146 N LYS A 10 8.542 -11.584 -0.705 1.00 1.00 N ATOM 147 CA LYS A 10 7.249 -12.241 -0.857 1.00 1.00 C ATOM 148 C LYS A 10 6.122 -11.219 -0.767 1.00 1.00 C ATOM 149 O LYS A 10 6.300 -10.133 -0.218 1.00 1.00 O ATOM 150 CB LYS A 10 7.073 -13.302 0.226 1.00 1.00 C ATOM 151 CG LYS A 10 6.168 -14.435 -0.250 1.00 1.00 C ATOM 152 CD LYS A 10 5.009 -14.659 0.716 1.00 1.00 C ATOM 153 CE LYS A 10 5.254 -15.881 1.598 1.00 1.00 C ATOM 154 NZ LYS A 10 3.970 -16.502 2.033 1.00 1.00 N ATOM 0 H LYS A 10 9.148 -11.653 -1.522 1.00 1.00 H new ATOM 0 HA LYS A 10 7.213 -12.719 -1.836 1.00 1.00 H new ATOM 0 HB2 LYS A 10 8.047 -13.704 0.506 1.00 1.00 H new ATOM 0 HB3 LYS A 10 6.648 -12.845 1.120 1.00 1.00 H new ATOM 0 HG2 LYS A 10 5.779 -14.201 -1.241 1.00 1.00 H new ATOM 0 HG3 LYS A 10 6.749 -15.353 -0.344 1.00 1.00 H new ATOM 0 HD2 LYS A 10 4.878 -13.776 1.342 1.00 1.00 H new ATOM 0 HD3 LYS A 10 4.084 -14.792 0.154 1.00 1.00 H new ATOM 0 HE2 LYS A 10 5.848 -16.614 1.051 1.00 1.00 H new ATOM 0 HE3 LYS A 10 5.834 -15.590 2.473 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 4.169 -17.329 2.631 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 3.415 -15.809 2.575 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 3.428 -16.801 1.197 1.00 1.00 H new ATOM 168 N THR A 11 4.964 -11.575 -1.311 1.00 1.00 N ATOM 169 CA THR A 11 3.804 -10.690 -1.294 1.00 1.00 C ATOM 170 C THR A 11 4.216 -9.274 -1.680 1.00 1.00 C ATOM 171 O THR A 11 5.330 -9.053 -2.157 1.00 1.00 O ATOM 172 CB THR A 11 3.166 -10.696 0.096 1.00 1.00 C ATOM 173 OG1 THR A 11 4.138 -10.382 1.082 1.00 1.00 O ATOM 174 CG2 THR A 11 2.540 -12.055 0.394 1.00 1.00 C ATOM 0 H THR A 11 4.803 -12.471 -1.770 1.00 1.00 H new ATOM 0 HA THR A 11 3.074 -11.049 -2.019 1.00 1.00 H new ATOM 0 HB THR A 11 2.381 -9.940 0.118 1.00 1.00 H new ATOM 0 HG1 THR A 11 4.921 -9.979 0.653 1.00 1.00 H new ATOM 0 HG21 THR A 11 2.091 -12.039 1.387 1.00 1.00 H new ATOM 0 HG22 THR A 11 1.771 -12.272 -0.348 1.00 1.00 H new ATOM 0 HG23 THR A 11 3.309 -12.826 0.356 1.00 1.00 H new ATOM 182 N GLU A 12 3.313 -8.319 -1.471 1.00 1.00 N ATOM 183 CA GLU A 12 3.585 -6.922 -1.798 1.00 1.00 C ATOM 184 C GLU A 12 3.724 -6.753 -3.305 1.00 1.00 C ATOM 185 O GLU A 12 4.768 -7.057 -3.880 1.00 1.00 O ATOM 186 CB GLU A 12 4.863 -6.460 -1.103 1.00 1.00 C ATOM 187 CG GLU A 12 4.581 -6.007 0.327 1.00 1.00 C ATOM 188 CD GLU A 12 3.679 -4.780 0.324 1.00 1.00 C ATOM 189 OE1 GLU A 12 4.072 -3.752 -0.267 1.00 1.00 O ATOM 190 OE2 GLU A 12 2.580 -4.849 0.914 1.00 1.00 O ATOM 0 H GLU A 12 2.387 -8.487 -1.077 1.00 1.00 H new ATOM 0 HA GLU A 12 2.751 -6.312 -1.449 1.00 1.00 H new ATOM 0 HB2 GLU A 12 5.589 -7.273 -1.093 1.00 1.00 H new ATOM 0 HB3 GLU A 12 5.310 -5.640 -1.665 1.00 1.00 H new ATOM 0 HG2 GLU A 12 4.106 -6.814 0.885 1.00 1.00 H new ATOM 0 HG3 GLU A 12 5.518 -5.777 0.834 1.00 1.00 H new ATOM 197 N ASP A 13 2.661 -6.269 -3.939 1.00 1.00 N ATOM 198 CA ASP A 13 2.656 -6.059 -5.383 1.00 1.00 C ATOM 199 C ASP A 13 3.357 -4.754 -5.737 1.00 1.00 C ATOM 200 O ASP A 13 3.717 -4.524 -6.891 1.00 1.00 O ATOM 201 CB ASP A 13 1.218 -6.028 -5.896 1.00 1.00 C ATOM 202 CG ASP A 13 1.182 -5.534 -7.336 1.00 1.00 C ATOM 203 OD1 ASP A 13 1.539 -6.316 -8.242 1.00 1.00 O ATOM 204 OD2 ASP A 13 0.797 -4.367 -7.554 1.00 1.00 O ATOM 0 H ASP A 13 1.789 -6.014 -3.474 1.00 1.00 H new ATOM 0 HA ASP A 13 3.192 -6.882 -5.856 1.00 1.00 H new ATOM 0 HB2 ASP A 13 0.781 -7.025 -5.835 1.00 1.00 H new ATOM 0 HB3 ASP A 13 0.614 -5.376 -5.265 1.00 1.00 H new ATOM 209 N CYS A 14 3.545 -3.898 -4.738 1.00 1.00 N ATOM 210 CA CYS A 14 4.200 -2.613 -4.947 1.00 1.00 C ATOM 211 C CYS A 14 3.240 -1.636 -5.609 1.00 1.00 C ATOM 212 O CYS A 14 2.083 -1.966 -5.869 1.00 1.00 O ATOM 213 CB CYS A 14 5.443 -2.790 -5.814 1.00 1.00 C ATOM 214 SG CYS A 14 6.470 -4.164 -5.267 1.00 1.00 S ATOM 0 H CYS A 14 3.253 -4.071 -3.776 1.00 1.00 H new ATOM 0 HA CYS A 14 4.499 -2.213 -3.978 1.00 1.00 H new ATOM 0 HB2 CYS A 14 5.141 -2.955 -6.848 1.00 1.00 H new ATOM 0 HB3 CYS A 14 6.030 -1.871 -5.796 1.00 1.00 H new ATOM 219 N CYS A 15 3.724 -0.428 -5.864 1.00 1.00 N ATOM 220 CA CYS A 15 2.908 0.610 -6.480 1.00 1.00 C ATOM 221 C CYS A 15 3.081 0.588 -7.994 1.00 1.00 C ATOM 222 O CYS A 15 4.071 1.091 -8.528 1.00 1.00 O ATOM 223 CB CYS A 15 3.296 1.969 -5.898 1.00 1.00 C ATOM 224 SG CYS A 15 2.808 2.135 -4.163 1.00 1.00 S ATOM 0 H CYS A 15 4.680 -0.142 -5.653 1.00 1.00 H new ATOM 0 HA CYS A 15 1.855 0.426 -6.265 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.374 2.105 -5.985 1.00 1.00 H new ATOM 0 HB3 CYS A 15 2.827 2.760 -6.483 1.00 1.00 H new ATOM 229 N CYS A 16 2.114 -0.020 -8.681 1.00 1.00 N ATOM 230 CA CYS A 16 2.152 -0.137 -10.137 1.00 1.00 C ATOM 231 C CYS A 16 2.748 1.110 -10.769 1.00 1.00 C ATOM 232 O CYS A 16 2.605 2.218 -10.251 1.00 1.00 O ATOM 233 CB CYS A 16 0.748 -0.382 -10.687 1.00 1.00 C ATOM 234 SG CYS A 16 -0.494 0.697 -9.951 1.00 1.00 S ATOM 0 H CYS A 16 1.291 -0.441 -8.249 1.00 1.00 H new ATOM 0 HA CYS A 16 2.786 -0.986 -10.390 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.756 -0.234 -11.767 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.470 -1.421 -10.509 1.00 1.00 H new ATOM 239 N PRO A 17 3.429 0.933 -11.912 1.00 1.00 N ATOM 240 CA PRO A 17 3.602 -0.386 -12.536 1.00 1.00 C ATOM 241 C PRO A 17 4.680 -1.215 -11.848 1.00 1.00 C ATOM 242 O PRO A 17 5.062 -2.279 -12.336 1.00 1.00 O ATOM 243 CB PRO A 17 4.007 -0.065 -13.966 1.00 1.00 C ATOM 244 CG PRO A 17 4.620 1.299 -13.916 1.00 1.00 C ATOM 245 CD PRO A 17 4.082 1.998 -12.687 1.00 1.00 C ATOM 0 HA PRO A 17 2.694 -0.985 -12.468 1.00 1.00 H new ATOM 0 HB2 PRO A 17 4.717 -0.800 -14.346 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.143 -0.082 -14.631 1.00 1.00 H new ATOM 0 HG2 PRO A 17 5.707 1.229 -13.872 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.373 1.863 -14.816 1.00 1.00 H new ATOM 0 HD2 PRO A 17 4.882 2.470 -12.117 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.376 2.784 -12.955 1.00 1.00 H new ATOM 253 N MET A 18 5.168 -0.726 -10.715 1.00 1.00 N ATOM 254 CA MET A 18 6.200 -1.424 -9.964 1.00 1.00 C ATOM 255 C MET A 18 5.752 -2.843 -9.641 1.00 1.00 C ATOM 256 O MET A 18 4.748 -3.045 -8.959 1.00 1.00 O ATOM 257 CB MET A 18 6.498 -0.669 -8.676 1.00 1.00 C ATOM 258 CG MET A 18 7.249 0.629 -8.957 1.00 1.00 C ATOM 259 SD MET A 18 7.961 1.343 -7.464 1.00 1.00 S ATOM 260 CE MET A 18 6.537 1.318 -6.364 1.00 1.00 C ATOM 0 H MET A 18 4.864 0.153 -10.297 1.00 1.00 H new ATOM 0 HA MET A 18 7.104 -1.473 -10.571 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.565 -0.447 -8.157 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.090 -1.298 -8.012 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.042 0.438 -9.680 1.00 1.00 H new ATOM 0 HG3 MET A 18 6.569 1.349 -9.413 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.282 2.338 -6.076 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.689 0.863 -6.876 1.00 1.00 H new ATOM 0 HE3 MET A 18 6.776 0.738 -5.473 1.00 1.00 H new ATOM 270 N LYS A 19 6.501 -3.821 -10.134 1.00 1.00 N ATOM 271 CA LYS A 19 6.179 -5.224 -9.898 1.00 1.00 C ATOM 272 C LYS A 19 7.285 -5.891 -9.094 1.00 1.00 C ATOM 273 O LYS A 19 8.465 -5.583 -9.265 1.00 1.00 O ATOM 274 CB LYS A 19 5.995 -5.949 -11.227 1.00 1.00 C ATOM 275 CG LYS A 19 5.376 -7.330 -11.020 1.00 1.00 C ATOM 276 CD LYS A 19 6.379 -8.437 -11.329 1.00 1.00 C ATOM 277 CE LYS A 19 5.693 -9.640 -11.971 1.00 1.00 C ATOM 278 NZ LYS A 19 5.437 -10.715 -10.971 1.00 1.00 N ATOM 0 H LYS A 19 7.336 -3.669 -10.700 1.00 1.00 H new ATOM 0 HA LYS A 19 5.250 -5.278 -9.331 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.357 -5.356 -11.883 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.959 -6.050 -11.726 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.031 -7.426 -9.991 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.501 -7.439 -11.661 1.00 1.00 H new ATOM 0 HD2 LYS A 19 7.151 -8.056 -11.997 1.00 1.00 H new ATOM 0 HD3 LYS A 19 6.877 -8.747 -10.410 1.00 1.00 H new ATOM 0 HE2 LYS A 19 4.751 -9.327 -12.421 1.00 1.00 H new ATOM 0 HE3 LYS A 19 6.316 -10.030 -12.776 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 4.970 -11.519 -11.437 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 6.339 -11.029 -10.560 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 4.823 -10.348 -10.216 1.00 1.00 H new ATOM 292 N CYS A 20 6.896 -6.810 -8.217 1.00 1.00 N ATOM 293 CA CYS A 20 7.854 -7.529 -7.388 1.00 1.00 C ATOM 294 C CYS A 20 8.868 -8.250 -8.269 1.00 1.00 C ATOM 295 O CYS A 20 8.554 -9.266 -8.888 1.00 1.00 O ATOM 296 CB CYS A 20 7.117 -8.534 -6.504 1.00 1.00 C ATOM 297 SG CYS A 20 8.221 -9.407 -5.384 1.00 1.00 S ATOM 0 H CYS A 20 5.923 -7.074 -8.062 1.00 1.00 H new ATOM 0 HA CYS A 20 8.384 -6.818 -6.754 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.355 -8.013 -5.925 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.599 -9.256 -7.135 1.00 1.00 H new ATOM 302 N VAL A 21 10.081 -7.711 -8.328 1.00 1.00 N ATOM 303 CA VAL A 21 11.143 -8.293 -9.144 1.00 1.00 C ATOM 304 C VAL A 21 12.154 -9.022 -8.264 1.00 1.00 C ATOM 305 O VAL A 21 12.264 -8.744 -7.072 1.00 1.00 O ATOM 306 CB VAL A 21 11.833 -7.191 -9.947 1.00 1.00 C ATOM 307 CG1 VAL A 21 13.180 -7.664 -10.486 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.935 -6.731 -11.093 1.00 1.00 C ATOM 0 H VAL A 21 10.355 -6.870 -7.820 1.00 1.00 H new ATOM 0 HA VAL A 21 10.707 -9.017 -9.832 1.00 1.00 H new ATOM 0 HB VAL A 21 12.014 -6.349 -9.279 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.648 -6.859 -11.053 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.826 -7.945 -9.654 1.00 1.00 H new ATOM 0 HG13 VAL A 21 13.029 -8.526 -11.136 1.00 1.00 H new ATOM 0 HG21 VAL A 21 11.438 -5.946 -11.657 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.725 -7.574 -11.752 1.00 1.00 H new ATOM 0 HG23 VAL A 21 9.999 -6.345 -10.689 1.00 1.00 H new ATOM 318 N TYR A 22 12.886 -9.956 -8.863 1.00 1.00 N ATOM 319 CA TYR A 22 13.889 -10.735 -8.141 1.00 1.00 C ATOM 320 C TYR A 22 15.289 -10.294 -8.549 1.00 1.00 C ATOM 321 O TYR A 22 15.489 -9.766 -9.642 1.00 1.00 O ATOM 322 CB TYR A 22 13.707 -12.218 -8.448 1.00 1.00 C ATOM 323 CG TYR A 22 14.701 -13.089 -7.724 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.021 -13.128 -8.136 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.293 -13.850 -6.643 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.932 -13.927 -7.468 1.00 1.00 C ATOM 327 CE2 TYR A 22 15.206 -14.649 -5.977 1.00 1.00 C ATOM 328 CZ TYR A 22 16.520 -14.684 -6.391 1.00 1.00 C ATOM 329 OH TYR A 22 17.425 -15.479 -5.727 1.00 1.00 O ATOM 0 H TYR A 22 12.803 -10.193 -9.852 1.00 1.00 H new ATOM 0 HA TYR A 22 13.763 -10.569 -7.071 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.697 -12.520 -8.172 1.00 1.00 H new ATOM 0 HB3 TYR A 22 13.805 -12.377 -9.522 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.341 -12.534 -8.980 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.263 -13.821 -6.319 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.963 -13.958 -7.789 1.00 1.00 H new ATOM 0 HE2 TYR A 22 14.889 -15.245 -5.134 1.00 1.00 H new ATOM 0 HH TYR A 22 16.974 -15.945 -4.993 1.00 1.00 H new ATOM 339 N ALA A 23 16.259 -10.522 -7.669 1.00 1.00 N ATOM 340 CA ALA A 23 17.643 -10.155 -7.948 1.00 1.00 C ATOM 341 C ALA A 23 18.537 -11.395 -7.894 1.00 1.00 C ATOM 342 O ALA A 23 18.524 -12.212 -8.814 1.00 1.00 O ATOM 343 CB ALA A 23 18.120 -9.105 -6.949 1.00 1.00 C ATOM 0 H ALA A 23 16.113 -10.958 -6.759 1.00 1.00 H new ATOM 0 HA ALA A 23 17.702 -9.730 -8.950 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.154 -8.839 -7.167 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.493 -8.217 -7.027 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.054 -9.508 -5.938 1.00 1.00 H new ATOM 349 N TRP A 24 19.310 -11.539 -6.816 1.00 1.00 N ATOM 350 CA TRP A 24 20.196 -12.688 -6.657 1.00 1.00 C ATOM 351 C TRP A 24 20.623 -12.826 -5.201 1.00 1.00 C ATOM 352 O TRP A 24 20.053 -13.618 -4.450 1.00 1.00 O ATOM 353 CB TRP A 24 21.425 -12.546 -7.556 1.00 1.00 C ATOM 354 CG TRP A 24 21.790 -11.119 -7.847 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.115 -10.242 -8.652 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.938 -10.404 -7.342 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.778 -9.047 -8.654 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.889 -9.108 -7.872 1.00 1.00 C ATOM 359 CE3 TRP A 24 23.996 -10.734 -6.495 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.853 -8.157 -7.579 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.965 -9.786 -6.197 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.895 -8.509 -6.735 1.00 1.00 C ATOM 0 H TRP A 24 19.339 -10.874 -6.043 1.00 1.00 H new ATOM 0 HA TRP A 24 19.653 -13.586 -6.952 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.272 -13.040 -7.081 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.240 -13.065 -8.497 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.208 -10.459 -9.196 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.480 -8.221 -9.172 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.061 -11.725 -6.072 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.794 -7.164 -7.999 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.782 -10.045 -5.540 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.658 -7.784 -6.494 1.00 1.00 H new ATOM 373 N TYR A 25 21.625 -12.049 -4.804 1.00 1.00 N ATOM 374 CA TYR A 25 22.124 -12.079 -3.433 1.00 1.00 C ATOM 375 C TYR A 25 21.002 -11.739 -2.459 1.00 1.00 C ATOM 376 O TYR A 25 21.102 -11.996 -1.260 1.00 1.00 O ATOM 377 CB TYR A 25 23.272 -11.084 -3.273 1.00 1.00 C ATOM 378 CG TYR A 25 22.798 -9.682 -2.967 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.331 -9.370 -1.701 1.00 1.00 C ATOM 380 CD2 TYR A 25 22.826 -8.708 -3.950 1.00 1.00 C ATOM 381 CE1 TYR A 25 21.893 -8.086 -1.421 1.00 1.00 C ATOM 382 CE2 TYR A 25 22.387 -7.425 -3.669 1.00 1.00 C ATOM 383 CZ TYR A 25 21.924 -7.120 -2.406 1.00 1.00 C ATOM 384 OH TYR A 25 21.488 -5.845 -2.127 1.00 1.00 O ATOM 0 H TYR A 25 22.109 -11.389 -5.413 1.00 1.00 H new ATOM 0 HA TYR A 25 22.490 -13.082 -3.214 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.930 -11.422 -2.473 1.00 1.00 H new ATOM 0 HB3 TYR A 25 23.864 -11.070 -4.188 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.308 -10.128 -0.932 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.191 -8.949 -4.938 1.00 1.00 H new ATOM 0 HE1 TYR A 25 21.528 -7.842 -0.434 1.00 1.00 H new ATOM 0 HE2 TYR A 25 22.407 -6.665 -4.437 1.00 1.00 H new ATOM 0 HH TYR A 25 21.577 -5.286 -2.927 1.00 1.00 H new ATOM 394 N ASN A 26 19.934 -11.155 -2.991 1.00 1.00 N ATOM 395 CA ASN A 26 18.785 -10.768 -2.191 1.00 1.00 C ATOM 396 C ASN A 26 17.517 -11.305 -2.830 1.00 1.00 C ATOM 397 O ASN A 26 16.852 -10.604 -3.589 1.00 1.00 O ATOM 398 CB ASN A 26 18.711 -9.248 -2.087 1.00 1.00 C ATOM 399 CG ASN A 26 18.519 -8.635 -3.469 1.00 1.00 C ATOM 400 OD1 ASN A 26 17.409 -8.255 -3.842 1.00 1.00 O ATOM 401 ND2 ASN A 26 19.603 -8.537 -4.231 1.00 1.00 N ATOM 0 H ASN A 26 19.843 -10.939 -3.984 1.00 1.00 H new ATOM 0 HA ASN A 26 18.888 -11.185 -1.189 1.00 1.00 H new ATOM 0 HB2 ASN A 26 17.886 -8.960 -1.436 1.00 1.00 H new ATOM 0 HB3 ASN A 26 19.624 -8.862 -1.634 1.00 1.00 H new ATOM 0 HD21 ASN A 26 19.535 -8.134 -5.165 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.503 -8.865 -3.881 1.00 1.00 H new ATOM 408 N GLU A 27 17.197 -12.555 -2.529 1.00 1.00 N ATOM 409 CA GLU A 27 16.007 -13.201 -3.078 1.00 1.00 C ATOM 410 C GLU A 27 14.761 -12.385 -2.757 1.00 1.00 C ATOM 411 O GLU A 27 13.736 -12.511 -3.426 1.00 1.00 O ATOM 412 CB GLU A 27 15.866 -14.607 -2.504 1.00 1.00 C ATOM 413 CG GLU A 27 14.507 -15.210 -2.847 1.00 1.00 C ATOM 414 CD GLU A 27 13.652 -15.333 -1.593 1.00 1.00 C ATOM 415 OE1 GLU A 27 13.830 -14.512 -0.668 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.806 -16.250 -1.536 1.00 1.00 O ATOM 0 H GLU A 27 17.746 -13.147 -1.905 1.00 1.00 H new ATOM 0 HA GLU A 27 16.115 -13.264 -4.161 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.659 -15.244 -2.896 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.990 -14.575 -1.422 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.999 -14.585 -3.582 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.641 -16.192 -3.302 1.00 1.00 H new ATOM 423 N GLN A 28 14.853 -11.542 -1.732 1.00 1.00 N ATOM 424 CA GLN A 28 13.734 -10.702 -1.326 1.00 1.00 C ATOM 425 C GLN A 28 13.301 -9.793 -2.471 1.00 1.00 C ATOM 426 O GLN A 28 12.235 -9.183 -2.421 1.00 1.00 O ATOM 427 CB GLN A 28 14.128 -9.864 -0.114 1.00 1.00 C ATOM 428 CG GLN A 28 15.409 -9.077 -0.374 1.00 1.00 C ATOM 429 CD GLN A 28 16.123 -8.785 0.939 1.00 1.00 C ATOM 430 OE1 GLN A 28 15.900 -7.746 1.561 1.00 1.00 O ATOM 431 NE2 GLN A 28 16.985 -9.702 1.364 1.00 1.00 N ATOM 0 H GLN A 28 15.694 -11.424 -1.167 1.00 1.00 H new ATOM 0 HA GLN A 28 12.895 -11.345 -1.060 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.320 -9.175 0.132 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.267 -10.514 0.750 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.065 -9.644 -1.035 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.173 -8.143 -0.884 1.00 1.00 H new ATOM 0 HE21 GLN A 28 17.140 -10.549 0.817 1.00 1.00 H new ATOM 0 HE22 GLN A 28 17.492 -9.559 2.237 1.00 1.00 H new ATOM 440 N GLY A 29 14.134 -9.708 -3.503 1.00 1.00 N ATOM 441 CA GLY A 29 13.840 -8.879 -4.663 1.00 1.00 C ATOM 442 C GLY A 29 13.453 -7.470 -4.241 1.00 1.00 C ATOM 443 O GLY A 29 13.544 -7.114 -3.067 1.00 1.00 O ATOM 0 H GLY A 29 15.022 -10.207 -3.558 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.711 -8.840 -5.317 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.029 -9.326 -5.238 1.00 1.00 H new ATOM 447 N SER A 30 13.019 -6.673 -5.209 1.00 1.00 N ATOM 448 CA SER A 30 12.610 -5.299 -4.951 1.00 1.00 C ATOM 449 C SER A 30 11.562 -4.866 -5.962 1.00 1.00 C ATOM 450 O SER A 30 11.408 -5.482 -7.016 1.00 1.00 O ATOM 451 CB SER A 30 13.812 -4.366 -5.020 1.00 1.00 C ATOM 452 OG SER A 30 14.675 -4.749 -6.081 1.00 1.00 O ATOM 0 H SER A 30 12.941 -6.957 -6.186 1.00 1.00 H new ATOM 0 HA SER A 30 12.182 -5.247 -3.950 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.476 -3.340 -5.168 1.00 1.00 H new ATOM 0 HB3 SER A 30 14.354 -4.390 -4.075 1.00 1.00 H new ATOM 0 HG SER A 30 15.442 -4.140 -6.115 1.00 1.00 H new ATOM 458 N CYS A 31 10.844 -3.803 -5.633 1.00 1.00 N ATOM 459 CA CYS A 31 9.806 -3.277 -6.506 1.00 1.00 C ATOM 460 C CYS A 31 10.430 -2.485 -7.647 1.00 1.00 C ATOM 461 O CYS A 31 11.142 -1.507 -7.418 1.00 1.00 O ATOM 462 CB CYS A 31 8.872 -2.384 -5.701 1.00 1.00 C ATOM 463 SG CYS A 31 8.048 -3.276 -4.372 1.00 1.00 S ATOM 0 H CYS A 31 10.962 -3.285 -4.762 1.00 1.00 H new ATOM 0 HA CYS A 31 9.239 -4.106 -6.928 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.440 -1.554 -5.281 1.00 1.00 H new ATOM 0 HB3 CYS A 31 8.123 -1.954 -6.365 1.00 1.00 H new ATOM 468 N GLN A 32 10.163 -2.910 -8.876 1.00 1.00 N ATOM 469 CA GLN A 32 10.704 -2.236 -10.051 1.00 1.00 C ATOM 470 C GLN A 32 9.730 -2.331 -11.218 1.00 1.00 C ATOM 471 O GLN A 32 9.282 -3.419 -11.580 1.00 1.00 O ATOM 472 CB GLN A 32 12.043 -2.860 -10.437 1.00 1.00 C ATOM 473 CG GLN A 32 13.170 -2.343 -9.548 1.00 1.00 C ATOM 474 CD GLN A 32 14.504 -2.935 -9.987 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.809 -2.988 -11.179 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.301 -3.380 -9.023 1.00 1.00 N ATOM 0 H GLN A 32 9.576 -3.717 -9.085 1.00 1.00 H new ATOM 0 HA GLN A 32 10.855 -1.184 -9.810 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.979 -3.945 -10.353 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.266 -2.633 -11.480 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.213 -1.255 -9.599 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.972 -2.606 -8.509 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.007 -3.316 -8.048 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.207 -3.786 -9.257 1.00 1.00 H new ATOM 485 N SER A 33 9.405 -1.183 -11.805 1.00 1.00 N ATOM 486 CA SER A 33 8.487 -1.132 -12.935 1.00 1.00 C ATOM 487 C SER A 33 9.061 -1.908 -14.114 1.00 1.00 C ATOM 488 O SER A 33 10.107 -1.549 -14.653 1.00 1.00 O ATOM 489 CB SER A 33 8.244 0.317 -13.337 1.00 1.00 C ATOM 490 OG SER A 33 9.355 0.815 -14.069 1.00 1.00 O ATOM 0 H SER A 33 9.766 -0.274 -11.515 1.00 1.00 H new ATOM 0 HA SER A 33 7.541 -1.587 -12.642 1.00 1.00 H new ATOM 0 HB2 SER A 33 7.340 0.388 -13.941 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.082 0.927 -12.448 1.00 1.00 H new ATOM 0 HG SER A 33 10.055 0.130 -14.108 1.00 1.00 H new ATOM 496 N THR A 34 8.375 -2.975 -14.505 1.00 1.00 N ATOM 497 CA THR A 34 8.817 -3.808 -15.612 1.00 1.00 C ATOM 498 C THR A 34 8.049 -3.462 -16.881 1.00 1.00 C ATOM 499 O THR A 34 6.961 -2.888 -16.821 1.00 1.00 O ATOM 500 CB THR A 34 8.604 -5.275 -15.264 1.00 1.00 C ATOM 501 OG1 THR A 34 7.246 -5.627 -15.486 1.00 1.00 O ATOM 502 CG2 THR A 34 8.981 -5.550 -13.810 1.00 1.00 C ATOM 0 H THR A 34 7.506 -3.283 -14.068 1.00 1.00 H new ATOM 0 HA THR A 34 9.877 -3.625 -15.787 1.00 1.00 H new ATOM 0 HB THR A 34 9.247 -5.879 -15.904 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.987 -6.339 -14.864 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.820 -6.604 -13.586 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.031 -5.302 -13.653 1.00 1.00 H new ATOM 0 HG23 THR A 34 8.362 -4.940 -13.152 1.00 1.00 H new ATOM 510 N ILE A 35 8.615 -3.824 -18.029 1.00 1.00 N ATOM 511 CA ILE A 35 7.975 -3.557 -19.312 1.00 1.00 C ATOM 512 C ILE A 35 6.644 -4.288 -19.389 1.00 1.00 C ATOM 513 O ILE A 35 5.690 -3.799 -19.994 1.00 1.00 O ATOM 514 CB ILE A 35 8.877 -3.998 -20.456 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.328 -3.622 -20.166 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.417 -3.371 -21.768 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.190 -4.863 -19.956 1.00 1.00 C ATOM 0 H ILE A 35 9.514 -4.302 -18.096 1.00 1.00 H new ATOM 0 HA ILE A 35 7.800 -2.485 -19.399 1.00 1.00 H new ATOM 0 HB ILE A 35 8.813 -5.082 -20.549 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.726 -3.035 -20.994 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.372 -2.991 -19.278 1.00 1.00 H new ATOM 0 HG21 ILE A 35 9.072 -3.696 -22.576 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.395 -3.683 -21.982 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.455 -2.285 -21.685 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.217 -4.562 -19.752 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.805 -5.435 -19.112 1.00 1.00 H new ATOM 0 HD13 ILE A 35 11.165 -5.480 -20.854 1.00 1.00 H new ATOM 529 N SER A 36 6.584 -5.459 -18.764 1.00 1.00 N ATOM 530 CA SER A 36 5.366 -6.256 -18.748 1.00 1.00 C ATOM 531 C SER A 36 4.275 -5.496 -18.009 1.00 1.00 C ATOM 532 O SER A 36 3.088 -5.650 -18.296 1.00 1.00 O ATOM 533 CB SER A 36 5.631 -7.590 -18.062 1.00 1.00 C ATOM 534 OG SER A 36 5.602 -7.434 -16.651 1.00 1.00 O ATOM 0 H SER A 36 7.367 -5.877 -18.261 1.00 1.00 H new ATOM 0 HA SER A 36 5.041 -6.446 -19.771 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.882 -8.320 -18.369 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.601 -7.979 -18.372 1.00 1.00 H new ATOM 0 HG SER A 36 6.140 -6.655 -16.397 1.00 1.00 H new ATOM 540 N ALA A 37 4.694 -4.666 -17.059 1.00 1.00 N ATOM 541 CA ALA A 37 3.766 -3.863 -16.275 1.00 1.00 C ATOM 542 C ALA A 37 3.039 -2.877 -17.179 1.00 1.00 C ATOM 543 O ALA A 37 2.015 -2.311 -16.801 1.00 1.00 O ATOM 544 CB ALA A 37 4.520 -3.112 -15.181 1.00 1.00 C ATOM 0 H ALA A 37 5.675 -4.533 -16.814 1.00 1.00 H new ATOM 0 HA ALA A 37 3.033 -4.522 -15.810 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.818 -2.514 -14.600 1.00 1.00 H new ATOM 0 HB2 ALA A 37 5.017 -3.827 -14.525 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.264 -2.458 -15.635 1.00 1.00 H new ATOM 550 N LEU A 38 3.578 -2.679 -18.380 1.00 1.00 N ATOM 551 CA LEU A 38 2.986 -1.768 -19.346 1.00 1.00 C ATOM 552 C LEU A 38 1.594 -2.248 -19.728 1.00 1.00 C ATOM 553 O LEU A 38 0.680 -1.447 -19.927 1.00 1.00 O ATOM 554 CB LEU A 38 3.868 -1.685 -20.586 1.00 1.00 C ATOM 555 CG LEU A 38 5.202 -1.018 -20.272 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.085 -0.970 -21.514 1.00 1.00 C ATOM 557 CD2 LEU A 38 4.975 0.389 -19.723 1.00 1.00 C ATOM 0 H LEU A 38 4.427 -3.141 -18.705 1.00 1.00 H new ATOM 0 HA LEU A 38 2.907 -0.777 -18.899 1.00 1.00 H new ATOM 0 HB2 LEU A 38 4.043 -2.687 -20.978 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.352 -1.123 -21.365 1.00 1.00 H new ATOM 0 HG LEU A 38 5.713 -1.610 -19.512 1.00 1.00 H new ATOM 0 HD11 LEU A 38 7.032 -0.490 -21.269 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.273 -1.984 -21.867 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.582 -0.401 -22.296 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.936 0.853 -19.503 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.444 0.987 -20.463 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.382 0.332 -18.810 1.00 1.00 H new ATOM 569 N TRP A 39 1.437 -3.564 -19.818 1.00 1.00 N ATOM 570 CA TRP A 39 0.153 -4.161 -20.164 1.00 1.00 C ATOM 571 C TRP A 39 -0.881 -3.796 -19.109 1.00 1.00 C ATOM 572 O TRP A 39 -2.085 -3.838 -19.360 1.00 1.00 O ATOM 573 CB TRP A 39 0.289 -5.678 -20.261 1.00 1.00 C ATOM 574 CG TRP A 39 1.643 -6.110 -20.742 1.00 1.00 C ATOM 575 CD1 TRP A 39 2.283 -7.283 -20.447 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.532 -5.370 -21.604 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.496 -7.294 -21.075 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.681 -6.149 -21.788 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.465 -4.127 -22.237 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.742 -5.723 -22.571 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.524 -3.695 -23.023 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.653 -4.486 -23.189 1.00 1.00 C ATOM 0 H TRP A 39 2.185 -4.239 -19.656 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.171 -3.777 -21.131 1.00 1.00 H new ATOM 0 HB2 TRP A 39 0.098 -6.119 -19.283 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.473 -6.064 -20.938 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.893 -8.071 -19.820 1.00 1.00 H new ATOM 0 HE1 TRP A 39 4.171 -8.056 -21.018 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.591 -3.504 -22.115 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.619 -6.341 -22.697 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.469 -2.733 -23.511 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.468 -4.134 -23.804 1.00 1.00 H new ATOM 593 N LYS A 40 -0.393 -3.430 -17.927 1.00 1.00 N ATOM 594 CA LYS A 40 -1.255 -3.042 -16.817 1.00 1.00 C ATOM 595 C LYS A 40 -0.868 -1.655 -16.325 1.00 1.00 C ATOM 596 O LYS A 40 -0.852 -1.392 -15.122 1.00 1.00 O ATOM 597 CB LYS A 40 -1.126 -4.051 -15.679 1.00 1.00 C ATOM 598 CG LYS A 40 0.339 -4.345 -15.369 1.00 1.00 C ATOM 599 CD LYS A 40 0.475 -5.467 -14.344 1.00 1.00 C ATOM 600 CE LYS A 40 0.710 -4.911 -12.942 1.00 1.00 C ATOM 601 NZ LYS A 40 2.129 -4.497 -12.754 1.00 1.00 N ATOM 0 H LYS A 40 0.604 -3.394 -17.713 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.290 -3.025 -17.159 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.619 -3.663 -14.787 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.636 -4.975 -15.949 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.858 -4.623 -16.286 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.821 -3.443 -14.990 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.427 -6.078 -14.349 1.00 1.00 H new ATOM 0 HD3 LYS A 40 1.303 -6.119 -14.623 1.00 1.00 H new ATOM 0 HE2 LYS A 40 0.054 -4.057 -12.773 1.00 1.00 H new ATOM 0 HE3 LYS A 40 0.448 -5.666 -12.201 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 2.257 -4.124 -11.792 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 2.752 -5.319 -12.892 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 2.370 -3.760 -13.447 1.00 1.00 H new ATOM 615 N LYS A 41 -0.547 -0.774 -17.267 1.00 1.00 N ATOM 616 CA LYS A 41 -0.147 0.593 -16.946 1.00 1.00 C ATOM 617 C LYS A 41 -0.891 1.103 -15.718 1.00 1.00 C ATOM 618 O LYS A 41 -2.108 1.283 -15.745 1.00 1.00 O ATOM 619 CB LYS A 41 -0.420 1.507 -18.139 1.00 1.00 C ATOM 620 CG LYS A 41 0.357 2.816 -18.022 1.00 1.00 C ATOM 621 CD LYS A 41 1.516 2.867 -19.016 1.00 1.00 C ATOM 622 CE LYS A 41 2.839 3.145 -18.308 1.00 1.00 C ATOM 623 NZ LYS A 41 2.976 4.590 -17.966 1.00 1.00 N ATOM 0 H LYS A 41 -0.556 -0.984 -18.265 1.00 1.00 H new ATOM 0 HA LYS A 41 0.920 0.597 -16.725 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -0.142 0.998 -19.062 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -1.487 1.719 -18.201 1.00 1.00 H new ATOM 0 HG2 LYS A 41 -0.314 3.656 -18.200 1.00 1.00 H new ATOM 0 HG3 LYS A 41 0.741 2.924 -17.007 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.580 1.921 -19.553 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.328 3.643 -19.758 1.00 1.00 H new ATOM 0 HE2 LYS A 41 2.901 2.546 -17.399 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.667 2.840 -18.947 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 3.885 4.748 -17.486 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 2.941 5.158 -18.837 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 2.198 4.873 -17.337 1.00 1.00 H new ATOM 637 N CYS A 42 -0.144 1.335 -14.643 1.00 1.00 N ATOM 638 CA CYS A 42 -0.715 1.832 -13.395 1.00 1.00 C ATOM 639 C CYS A 42 -1.602 3.041 -13.662 1.00 1.00 C ATOM 640 O CYS A 42 -1.101 4.181 -13.555 1.00 0.00 O ATOM 641 CB CYS A 42 0.411 2.213 -12.437 1.00 1.00 C ATOM 642 SG CYS A 42 -0.170 2.524 -10.760 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.794 2.849 -13.979 1.00 0.00 O ATOM 0 H CYS A 42 0.865 1.186 -14.611 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.324 1.048 -12.946 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.151 1.413 -12.417 1.00 1.00 H new ATOM 0 HB3 CYS A 42 0.915 3.104 -12.813 1.00 1.00 H new TER 648 CYS A 42