USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 155:sc= 0.398 (180deg=0.0542) USER MOD Single : A 4 SER OG : rot 96:sc= 1.13 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0414 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -3.18! (180deg=-4.59!) USER MOD Single : A 21 ASN : amide:sc= -0.198 K(o=-0.2,f=-4!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0.149 X(o=0.15,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.431 1.203 -5.905 1.00 0.00 N ATOM 2 CA CYS A 1 5.021 -0.029 -5.306 1.00 0.00 C ATOM 3 C CYS A 1 4.177 -1.212 -5.782 1.00 0.00 C ATOM 4 O CYS A 1 4.709 -2.233 -6.176 1.00 0.00 O ATOM 5 CB CYS A 1 4.971 0.107 -3.788 1.00 0.00 C ATOM 6 SG CYS A 1 6.450 0.638 -2.895 1.00 0.00 S ATOM 0 H3 CYS A 1 4.670 2.025 -5.314 1.00 0.00 H new ATOM 0 HA CYS A 1 6.058 -0.179 -5.605 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.174 0.811 -3.549 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.674 -0.860 -3.383 1.00 0.00 H new ATOM 11 N GLY A 2 2.880 -1.025 -5.726 1.00 0.00 N ATOM 12 CA GLY A 2 1.941 -2.089 -6.161 1.00 0.00 C ATOM 13 C GLY A 2 0.669 -1.442 -6.698 1.00 0.00 C ATOM 14 O GLY A 2 0.579 -1.138 -7.872 1.00 0.00 O ATOM 0 H GLY A 2 2.435 -0.170 -5.393 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.403 -2.706 -6.931 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.704 -2.747 -5.325 1.00 0.00 H new ATOM 18 N GLU A 3 -0.260 -1.250 -5.795 1.00 0.00 N ATOM 19 CA GLU A 3 -1.596 -0.637 -6.104 1.00 0.00 C ATOM 20 C GLU A 3 -2.522 -0.734 -4.880 1.00 0.00 C ATOM 21 O GLU A 3 -2.071 -1.008 -3.786 1.00 0.00 O ATOM 22 CB GLU A 3 -2.275 -1.379 -7.284 1.00 0.00 C ATOM 23 CG GLU A 3 -3.050 -0.368 -8.166 1.00 0.00 C ATOM 24 CD GLU A 3 -4.339 -1.030 -8.686 1.00 0.00 C ATOM 25 OE1 GLU A 3 -5.255 -1.130 -7.886 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.336 -1.402 -9.849 1.00 0.00 O ATOM 0 H GLU A 3 -0.144 -1.503 -4.814 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.430 0.407 -6.369 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.523 -1.895 -7.882 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.956 -2.140 -6.903 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.293 0.524 -7.589 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -2.429 -0.047 -9.003 1.00 0.00 H new ATOM 33 N SER A 4 -3.794 -0.509 -5.116 1.00 0.00 N ATOM 34 CA SER A 4 -4.830 -0.562 -4.041 1.00 0.00 C ATOM 35 C SER A 4 -4.665 -1.717 -3.054 1.00 0.00 C ATOM 36 O SER A 4 -4.228 -2.803 -3.382 1.00 0.00 O ATOM 37 CB SER A 4 -6.223 -0.661 -4.672 1.00 0.00 C ATOM 38 OG SER A 4 -6.242 0.301 -5.719 1.00 0.00 O ATOM 0 H SER A 4 -4.165 -0.284 -6.039 1.00 0.00 H new ATOM 0 HA SER A 4 -4.704 0.359 -3.471 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.407 -1.663 -5.058 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.001 -0.455 -3.937 1.00 0.00 H new ATOM 0 HG SER A 4 -6.028 -0.137 -6.569 1.00 0.00 H new ATOM 44 N CYS A 5 -5.049 -1.383 -1.855 1.00 0.00 N ATOM 45 CA CYS A 5 -5.000 -2.300 -0.691 1.00 0.00 C ATOM 46 C CYS A 5 -6.252 -2.054 0.168 1.00 0.00 C ATOM 47 O CYS A 5 -6.225 -2.145 1.381 1.00 0.00 O ATOM 48 CB CYS A 5 -3.694 -1.972 0.038 1.00 0.00 C ATOM 49 SG CYS A 5 -3.172 -0.245 -0.119 1.00 0.00 S ATOM 0 H CYS A 5 -5.414 -0.458 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.006 -3.357 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.811 -2.210 1.095 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.904 -2.616 -0.348 1.00 0.00 H new ATOM 54 N VAL A 6 -7.321 -1.750 -0.522 1.00 0.00 N ATOM 55 CA VAL A 6 -8.633 -1.473 0.142 1.00 0.00 C ATOM 56 C VAL A 6 -9.222 -2.763 0.735 1.00 0.00 C ATOM 57 O VAL A 6 -9.432 -2.862 1.928 1.00 0.00 O ATOM 58 CB VAL A 6 -9.604 -0.871 -0.912 1.00 0.00 C ATOM 59 CG1 VAL A 6 -10.977 -0.574 -0.263 1.00 0.00 C ATOM 60 CG2 VAL A 6 -9.014 0.446 -1.454 1.00 0.00 C ATOM 0 H VAL A 6 -7.341 -1.680 -1.539 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.488 -0.766 0.959 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.735 -1.587 -1.723 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -11.649 -0.153 -1.010 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.402 -1.498 0.128 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.848 0.139 0.552 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.692 0.871 -2.194 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.884 1.151 -0.633 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.048 0.248 -1.919 1.00 0.00 H new ATOM 70 N TRP A 7 -9.466 -3.709 -0.138 1.00 0.00 N ATOM 71 CA TRP A 7 -10.042 -5.020 0.272 1.00 0.00 C ATOM 72 C TRP A 7 -9.099 -5.809 1.184 1.00 0.00 C ATOM 73 O TRP A 7 -9.499 -6.284 2.229 1.00 0.00 O ATOM 74 CB TRP A 7 -10.344 -5.839 -0.994 1.00 0.00 C ATOM 75 CG TRP A 7 -11.268 -7.012 -0.635 1.00 0.00 C ATOM 76 CD1 TRP A 7 -10.898 -8.326 -0.571 1.00 0.00 C ATOM 77 CD2 TRP A 7 -12.593 -6.921 -0.325 1.00 0.00 C ATOM 78 NE1 TRP A 7 -11.999 -8.953 -0.231 1.00 0.00 N ATOM 79 CE2 TRP A 7 -13.069 -8.205 -0.060 1.00 0.00 C ATOM 80 CE3 TRP A 7 -13.460 -5.832 -0.243 1.00 0.00 C ATOM 81 CZ2 TRP A 7 -14.403 -8.399 0.286 1.00 0.00 C ATOM 82 CZ3 TRP A 7 -14.794 -6.026 0.103 1.00 0.00 C ATOM 83 CH2 TRP A 7 -15.266 -7.308 0.368 1.00 0.00 C ATOM 0 H TRP A 7 -9.285 -3.622 -1.138 1.00 0.00 H new ATOM 0 HA TRP A 7 -10.953 -4.830 0.840 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -10.817 -5.206 -1.745 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -9.417 -6.212 -1.429 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -9.923 -8.751 -0.758 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -12.025 -9.965 -0.106 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -13.096 -4.836 -0.448 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -14.769 -9.394 0.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -15.463 -5.181 0.166 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -16.301 -7.457 0.637 1.00 0.00 H new ATOM 94 N ILE A 8 -7.875 -5.916 0.740 1.00 0.00 N ATOM 95 CA ILE A 8 -6.822 -6.649 1.493 1.00 0.00 C ATOM 96 C ILE A 8 -5.529 -5.812 1.578 1.00 0.00 C ATOM 97 O ILE A 8 -5.358 -4.887 0.810 1.00 0.00 O ATOM 98 CB ILE A 8 -6.535 -8.008 0.776 1.00 0.00 C ATOM 99 CG1 ILE A 8 -6.759 -7.946 -0.768 1.00 0.00 C ATOM 100 CG2 ILE A 8 -7.454 -9.100 1.365 1.00 0.00 C ATOM 101 CD1 ILE A 8 -5.747 -6.990 -1.436 1.00 0.00 C ATOM 0 H ILE A 8 -7.555 -5.512 -0.140 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.172 -6.834 2.508 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.483 -8.238 0.946 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.658 -8.944 -1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.775 -7.611 -0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.256 -10.049 0.867 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.259 -9.203 2.433 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -8.496 -8.820 1.212 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.925 -6.965 -2.511 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.867 -5.988 -1.025 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.733 -7.341 -1.244 1.00 0.00 H new ATOM 113 N PRO A 9 -4.652 -6.148 2.501 1.00 0.00 N ATOM 114 CA PRO A 9 -3.288 -5.545 2.563 1.00 0.00 C ATOM 115 C PRO A 9 -2.473 -5.971 1.332 1.00 0.00 C ATOM 116 O PRO A 9 -2.709 -7.023 0.768 1.00 0.00 O ATOM 117 CB PRO A 9 -2.669 -6.042 3.869 1.00 0.00 C ATOM 118 CG PRO A 9 -3.597 -7.139 4.425 1.00 0.00 C ATOM 119 CD PRO A 9 -4.887 -7.147 3.588 1.00 0.00 C ATOM 0 HA PRO A 9 -3.311 -4.455 2.550 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -1.668 -6.437 3.694 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.569 -5.224 4.583 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.107 -8.111 4.377 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.825 -6.948 5.474 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.084 -8.137 3.177 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.752 -6.875 4.193 1.00 0.00 H new ATOM 127 N CYS A 10 -1.536 -5.135 0.958 1.00 0.00 N ATOM 128 CA CYS A 10 -0.673 -5.436 -0.227 1.00 0.00 C ATOM 129 C CYS A 10 0.280 -6.609 0.033 1.00 0.00 C ATOM 130 O CYS A 10 0.472 -7.031 1.158 1.00 0.00 O ATOM 131 CB CYS A 10 0.155 -4.190 -0.587 1.00 0.00 C ATOM 132 SG CYS A 10 0.050 -2.718 0.458 1.00 0.00 S ATOM 0 H CYS A 10 -1.331 -4.252 1.425 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.332 -5.714 -1.049 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.202 -4.492 -0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.124 -3.893 -1.598 1.00 0.00 H new ATOM 137 N ILE A 11 0.844 -7.092 -1.044 1.00 0.00 N ATOM 138 CA ILE A 11 1.805 -8.236 -0.981 1.00 0.00 C ATOM 139 C ILE A 11 3.226 -7.682 -0.799 1.00 0.00 C ATOM 140 O ILE A 11 4.032 -8.261 -0.098 1.00 0.00 O ATOM 141 CB ILE A 11 1.708 -9.048 -2.287 1.00 0.00 C ATOM 142 CG1 ILE A 11 0.226 -9.384 -2.654 1.00 0.00 C ATOM 143 CG2 ILE A 11 2.547 -10.349 -2.181 1.00 0.00 C ATOM 144 CD1 ILE A 11 -0.504 -10.115 -1.503 1.00 0.00 C ATOM 0 H ILE A 11 0.676 -6.734 -1.984 1.00 0.00 H new ATOM 0 HA ILE A 11 1.566 -8.888 -0.141 1.00 0.00 H new ATOM 0 HB ILE A 11 2.113 -8.429 -3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.306 -8.463 -2.894 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.206 -10.006 -3.549 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.467 -10.910 -3.112 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.591 -10.095 -1.999 1.00 0.00 H new ATOM 0 HG23 ILE A 11 2.173 -10.957 -1.357 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -1.530 -10.329 -1.801 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.012 -11.049 -1.280 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.508 -9.483 -0.615 1.00 0.00 H new ATOM 156 N SER A 12 3.477 -6.568 -1.445 1.00 0.00 N ATOM 157 CA SER A 12 4.804 -5.906 -1.372 1.00 0.00 C ATOM 158 C SER A 12 4.908 -5.099 -0.061 1.00 0.00 C ATOM 159 O SER A 12 4.974 -5.690 1.000 1.00 0.00 O ATOM 160 CB SER A 12 4.938 -5.013 -2.636 1.00 0.00 C ATOM 161 OG SER A 12 6.255 -4.485 -2.562 1.00 0.00 O ATOM 0 H SER A 12 2.797 -6.084 -2.031 1.00 0.00 H new ATOM 0 HA SER A 12 5.622 -6.626 -1.357 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.793 -5.592 -3.548 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.192 -4.218 -2.641 1.00 0.00 H new ATOM 0 HG SER A 12 6.419 -3.905 -3.335 1.00 0.00 H new ATOM 167 N ALA A 13 4.922 -3.789 -0.167 1.00 0.00 N ATOM 168 CA ALA A 13 5.023 -2.876 1.023 1.00 0.00 C ATOM 169 C ALA A 13 6.307 -3.072 1.859 1.00 0.00 C ATOM 170 O ALA A 13 6.524 -2.361 2.822 1.00 0.00 O ATOM 171 CB ALA A 13 3.787 -3.094 1.925 1.00 0.00 C ATOM 0 H ALA A 13 4.866 -3.298 -1.059 1.00 0.00 H new ATOM 0 HA ALA A 13 5.064 -1.858 0.635 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.849 -2.437 2.792 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.881 -2.868 1.362 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.758 -4.132 2.258 1.00 0.00 H new ATOM 177 N ALA A 14 7.118 -4.023 1.465 1.00 0.00 N ATOM 178 CA ALA A 14 8.392 -4.319 2.190 1.00 0.00 C ATOM 179 C ALA A 14 9.469 -3.270 1.890 1.00 0.00 C ATOM 180 O ALA A 14 10.286 -2.971 2.737 1.00 0.00 O ATOM 181 CB ALA A 14 8.879 -5.707 1.764 1.00 0.00 C ATOM 0 H ALA A 14 6.946 -4.618 0.655 1.00 0.00 H new ATOM 0 HA ALA A 14 8.203 -4.292 3.263 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.809 -5.941 2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.124 -6.451 2.018 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.051 -5.718 0.688 1.00 0.00 H new ATOM 187 N LEU A 15 9.431 -2.749 0.687 1.00 0.00 N ATOM 188 CA LEU A 15 10.417 -1.716 0.251 1.00 0.00 C ATOM 189 C LEU A 15 10.398 -0.507 1.200 1.00 0.00 C ATOM 190 O LEU A 15 11.421 0.085 1.484 1.00 0.00 O ATOM 191 CB LEU A 15 10.061 -1.260 -1.176 1.00 0.00 C ATOM 192 CG LEU A 15 10.430 -2.360 -2.214 1.00 0.00 C ATOM 193 CD1 LEU A 15 9.233 -3.319 -2.430 1.00 0.00 C ATOM 194 CD2 LEU A 15 10.776 -1.686 -3.559 1.00 0.00 C ATOM 0 H LEU A 15 8.744 -3.003 -0.023 1.00 0.00 H new ATOM 0 HA LEU A 15 11.417 -2.149 0.270 1.00 0.00 H new ATOM 0 HB2 LEU A 15 8.996 -1.038 -1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.592 -0.338 -1.412 1.00 0.00 H new ATOM 0 HG LEU A 15 11.282 -2.928 -1.841 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.506 -4.083 -3.158 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.973 -3.795 -1.485 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.377 -2.755 -2.799 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.036 -2.449 -4.292 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.915 -1.120 -3.914 1.00 0.00 H new ATOM 0 HD23 LEU A 15 11.622 -1.012 -3.421 1.00 0.00 H new ATOM 206 N GLY A 16 9.210 -0.198 1.651 1.00 0.00 N ATOM 207 CA GLY A 16 8.983 0.941 2.580 1.00 0.00 C ATOM 208 C GLY A 16 7.619 1.583 2.297 1.00 0.00 C ATOM 209 O GLY A 16 7.247 2.551 2.933 1.00 0.00 O ATOM 0 H GLY A 16 8.362 -0.708 1.403 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.024 0.593 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.774 1.681 2.462 1.00 0.00 H new ATOM 213 N CYS A 17 6.917 1.020 1.343 1.00 0.00 N ATOM 214 CA CYS A 17 5.572 1.538 0.954 1.00 0.00 C ATOM 215 C CYS A 17 4.563 1.425 2.102 1.00 0.00 C ATOM 216 O CYS A 17 4.659 0.545 2.936 1.00 0.00 O ATOM 217 CB CYS A 17 5.053 0.741 -0.259 1.00 0.00 C ATOM 218 SG CYS A 17 6.199 -0.342 -1.149 1.00 0.00 S ATOM 0 H CYS A 17 7.228 0.208 0.809 1.00 0.00 H new ATOM 0 HA CYS A 17 5.678 2.593 0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.218 0.129 0.082 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.651 1.457 -0.976 1.00 0.00 H new ATOM 223 N SER A 18 3.628 2.340 2.088 1.00 0.00 N ATOM 224 CA SER A 18 2.555 2.391 3.127 1.00 0.00 C ATOM 225 C SER A 18 1.216 2.579 2.409 1.00 0.00 C ATOM 226 O SER A 18 1.095 3.443 1.561 1.00 0.00 O ATOM 227 CB SER A 18 2.821 3.572 4.066 1.00 0.00 C ATOM 228 OG SER A 18 4.048 3.238 4.700 1.00 0.00 O ATOM 0 H SER A 18 3.562 3.073 1.381 1.00 0.00 H new ATOM 0 HA SER A 18 2.537 1.474 3.715 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.898 4.510 3.516 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.017 3.694 4.792 1.00 0.00 H new ATOM 0 HG SER A 18 4.297 3.950 5.325 1.00 0.00 H new ATOM 234 N CYS A 19 0.251 1.767 2.763 1.00 0.00 N ATOM 235 CA CYS A 19 -1.087 1.882 2.109 1.00 0.00 C ATOM 236 C CYS A 19 -1.806 3.153 2.572 1.00 0.00 C ATOM 237 O CYS A 19 -2.044 3.357 3.747 1.00 0.00 O ATOM 238 CB CYS A 19 -1.936 0.655 2.456 1.00 0.00 C ATOM 239 SG CYS A 19 -3.563 0.614 1.665 1.00 0.00 S ATOM 0 H CYS A 19 0.331 1.036 3.470 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.944 1.936 1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.386 -0.242 2.172 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.071 0.617 3.537 1.00 0.00 H new ATOM 244 N LYS A 20 -2.123 3.965 1.599 1.00 0.00 N ATOM 245 CA LYS A 20 -2.828 5.259 1.838 1.00 0.00 C ATOM 246 C LYS A 20 -3.529 5.676 0.542 1.00 0.00 C ATOM 247 O LYS A 20 -3.025 5.424 -0.536 1.00 0.00 O ATOM 248 CB LYS A 20 -1.796 6.342 2.263 1.00 0.00 C ATOM 249 CG LYS A 20 -0.525 6.315 1.359 1.00 0.00 C ATOM 250 CD LYS A 20 -0.568 7.457 0.314 1.00 0.00 C ATOM 251 CE LYS A 20 0.171 7.032 -0.971 1.00 0.00 C ATOM 252 NZ LYS A 20 1.450 6.342 -0.645 1.00 0.00 N ATOM 0 H LYS A 20 -1.916 3.779 0.618 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.564 5.148 2.634 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.260 7.327 2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.507 6.182 3.302 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.368 6.415 1.976 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.455 5.353 0.851 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.603 7.708 0.081 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.108 8.355 0.727 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.465 6.370 -1.559 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.373 7.909 -1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.079 6.367 -1.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.910 6.823 0.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.255 5.353 -0.388 1.00 0.00 H new ATOM 266 N ASN A 21 -4.673 6.303 0.694 1.00 0.00 N ATOM 267 CA ASN A 21 -5.479 6.772 -0.481 1.00 0.00 C ATOM 268 C ASN A 21 -5.702 5.605 -1.462 1.00 0.00 C ATOM 269 O ASN A 21 -5.361 5.680 -2.628 1.00 0.00 O ATOM 270 CB ASN A 21 -4.717 7.941 -1.166 1.00 0.00 C ATOM 271 CG ASN A 21 -4.516 9.070 -0.147 1.00 0.00 C ATOM 272 OD1 ASN A 21 -3.481 9.182 0.480 1.00 0.00 O ATOM 273 ND2 ASN A 21 -5.481 9.925 0.048 1.00 0.00 N ATOM 0 H ASN A 21 -5.090 6.513 1.601 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.458 7.125 -0.155 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.753 7.595 -1.540 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.280 8.305 -2.025 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.364 10.681 0.723 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.353 9.838 -0.474 1.00 0.00 H new ATOM 280 N LYS A 22 -6.277 4.560 -0.912 1.00 0.00 N ATOM 281 CA LYS A 22 -6.604 3.293 -1.649 1.00 0.00 C ATOM 282 C LYS A 22 -5.543 2.851 -2.682 1.00 0.00 C ATOM 283 O LYS A 22 -5.863 2.385 -3.759 1.00 0.00 O ATOM 284 CB LYS A 22 -8.000 3.470 -2.340 1.00 0.00 C ATOM 285 CG LYS A 22 -8.022 4.652 -3.340 1.00 0.00 C ATOM 286 CD LYS A 22 -9.246 4.518 -4.269 1.00 0.00 C ATOM 287 CE LYS A 22 -9.281 5.707 -5.251 1.00 0.00 C ATOM 288 NZ LYS A 22 -9.903 5.282 -6.536 1.00 0.00 N ATOM 0 H LYS A 22 -6.547 4.534 0.071 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.621 2.492 -0.910 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.262 2.551 -2.864 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.762 3.630 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.064 5.598 -2.800 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.105 4.661 -3.929 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.196 3.579 -4.820 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.162 4.493 -3.679 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.847 6.532 -4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.270 6.073 -5.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.924 6.087 -7.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.346 4.509 -6.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.874 4.953 -6.360 1.00 0.00 H new ATOM 302 N VAL A 23 -4.300 3.023 -2.303 1.00 0.00 N ATOM 303 CA VAL A 23 -3.143 2.651 -3.157 1.00 0.00 C ATOM 304 C VAL A 23 -1.977 2.272 -2.224 1.00 0.00 C ATOM 305 O VAL A 23 -1.817 2.874 -1.179 1.00 0.00 O ATOM 306 CB VAL A 23 -2.843 3.882 -4.072 1.00 0.00 C ATOM 307 CG1 VAL A 23 -1.581 4.662 -3.652 1.00 0.00 C ATOM 308 CG2 VAL A 23 -2.706 3.401 -5.529 1.00 0.00 C ATOM 0 H VAL A 23 -4.038 3.422 -1.402 1.00 0.00 H new ATOM 0 HA VAL A 23 -3.327 1.792 -3.802 1.00 0.00 H new ATOM 0 HB VAL A 23 -3.678 4.575 -3.969 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.431 5.503 -4.329 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.704 5.032 -2.634 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.714 4.002 -3.696 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -2.497 4.253 -6.175 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.889 2.683 -5.600 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.635 2.926 -5.844 1.00 0.00 H new ATOM 318 N CYS A 24 -1.197 1.297 -2.623 1.00 0.00 N ATOM 319 CA CYS A 24 -0.038 0.858 -1.777 1.00 0.00 C ATOM 320 C CYS A 24 1.277 1.405 -2.333 1.00 0.00 C ATOM 321 O CYS A 24 2.113 0.658 -2.803 1.00 0.00 O ATOM 322 CB CYS A 24 0.006 -0.672 -1.748 1.00 0.00 C ATOM 323 SG CYS A 24 1.183 -1.423 -0.598 1.00 0.00 S ATOM 0 H CYS A 24 -1.311 0.785 -3.498 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.168 1.246 -0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.991 -1.038 -1.503 1.00 0.00 H new ATOM 0 HB3 CYS A 24 0.237 -1.026 -2.753 1.00 0.00 H new ATOM 328 N TYR A 25 1.412 2.704 -2.257 1.00 0.00 N ATOM 329 CA TYR A 25 2.638 3.403 -2.756 1.00 0.00 C ATOM 330 C TYR A 25 3.448 3.938 -1.572 1.00 0.00 C ATOM 331 O TYR A 25 2.983 3.940 -0.449 1.00 0.00 O ATOM 332 CB TYR A 25 2.214 4.569 -3.656 1.00 0.00 C ATOM 333 CG TYR A 25 1.483 4.113 -4.939 1.00 0.00 C ATOM 334 CD1 TYR A 25 1.352 2.785 -5.320 1.00 0.00 C ATOM 335 CD2 TYR A 25 0.922 5.082 -5.748 1.00 0.00 C ATOM 336 CE1 TYR A 25 0.680 2.445 -6.471 1.00 0.00 C ATOM 337 CE2 TYR A 25 0.249 4.741 -6.899 1.00 0.00 C ATOM 338 CZ TYR A 25 0.124 3.418 -7.271 1.00 0.00 C ATOM 339 OH TYR A 25 -0.550 3.072 -8.424 1.00 0.00 O ATOM 0 H TYR A 25 0.707 3.325 -1.860 1.00 0.00 H new ATOM 0 HA TYR A 25 3.254 2.704 -3.321 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.562 5.236 -3.092 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.097 5.145 -3.934 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.783 2.009 -4.705 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.013 6.122 -5.473 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.588 1.406 -6.750 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.184 5.514 -7.516 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.879 3.882 -8.866 1.00 0.00 H new ATOM 349 N ARG A 26 4.645 4.376 -1.871 1.00 0.00 N ATOM 350 CA ARG A 26 5.548 4.936 -0.816 1.00 0.00 C ATOM 351 C ARG A 26 5.425 6.467 -0.908 1.00 0.00 C ATOM 352 O ARG A 26 6.387 7.199 -0.773 1.00 0.00 O ATOM 353 CB ARG A 26 6.992 4.457 -1.102 1.00 0.00 C ATOM 354 CG ARG A 26 7.842 4.545 0.188 1.00 0.00 C ATOM 355 CD ARG A 26 9.002 3.538 0.116 1.00 0.00 C ATOM 356 NE ARG A 26 9.950 3.972 -0.954 1.00 0.00 N ATOM 357 CZ ARG A 26 11.045 3.296 -1.205 1.00 0.00 C ATOM 358 NH1 ARG A 26 11.332 2.217 -0.526 1.00 0.00 N ATOM 359 NH2 ARG A 26 11.831 3.734 -2.150 1.00 0.00 N ATOM 0 H ARG A 26 5.040 4.370 -2.811 1.00 0.00 H new ATOM 0 HA ARG A 26 5.284 4.606 0.189 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.978 3.431 -1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 26 7.439 5.070 -1.885 1.00 0.00 H new ATOM 0 HG2 ARG A 26 8.232 5.555 0.309 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.221 4.337 1.059 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.515 3.484 1.076 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.622 2.539 -0.099 1.00 0.00 H new ATOM 0 HE ARG A 26 9.742 4.809 -1.499 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.701 1.893 0.207 1.00 0.00 H new ATOM 0 HH12 ARG A 26 12.187 1.699 -0.729 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.585 4.578 -2.667 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.691 3.232 -2.371 1.00 0.00 H new ATOM 373 N ASN A 27 4.202 6.878 -1.140 1.00 0.00 N ATOM 374 CA ASN A 27 3.835 8.321 -1.274 1.00 0.00 C ATOM 375 C ASN A 27 4.676 8.991 -2.372 1.00 0.00 C ATOM 376 O ASN A 27 5.174 10.089 -2.209 1.00 0.00 O ATOM 377 CB ASN A 27 4.052 9.011 0.105 1.00 0.00 C ATOM 378 CG ASN A 27 3.072 10.183 0.239 1.00 0.00 C ATOM 379 OD1 ASN A 27 2.006 10.055 0.808 1.00 0.00 O ATOM 380 ND2 ASN A 27 3.391 11.341 -0.273 1.00 0.00 N ATOM 0 H ASN A 27 3.411 6.243 -1.246 1.00 0.00 H new ATOM 0 HA ASN A 27 2.789 8.418 -1.566 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.895 8.296 0.912 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.079 9.368 0.190 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.748 12.128 -0.193 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.284 11.458 -0.752 1.00 0.00 H new ATOM 387 N GLY A 28 4.802 8.292 -3.472 1.00 0.00 N ATOM 388 CA GLY A 28 5.594 8.829 -4.613 1.00 0.00 C ATOM 389 C GLY A 28 5.941 7.773 -5.665 1.00 0.00 C ATOM 390 O GLY A 28 6.029 8.095 -6.835 1.00 0.00 O ATOM 0 H GLY A 28 4.389 7.372 -3.626 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.032 9.633 -5.088 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.516 9.267 -4.231 1.00 0.00 H new ATOM 394 N ILE A 29 6.127 6.552 -5.227 1.00 0.00 N ATOM 395 CA ILE A 29 6.476 5.440 -6.166 1.00 0.00 C ATOM 396 C ILE A 29 5.314 4.427 -6.242 1.00 0.00 C ATOM 397 O ILE A 29 4.756 4.081 -5.220 1.00 0.00 O ATOM 398 CB ILE A 29 7.784 4.765 -5.649 1.00 0.00 C ATOM 399 CG1 ILE A 29 8.447 3.960 -6.802 1.00 0.00 C ATOM 400 CG2 ILE A 29 7.506 3.830 -4.445 1.00 0.00 C ATOM 401 CD1 ILE A 29 9.851 3.486 -6.380 1.00 0.00 C ATOM 0 H ILE A 29 6.051 6.275 -4.248 1.00 0.00 H new ATOM 0 HA ILE A 29 6.639 5.823 -7.173 1.00 0.00 H new ATOM 0 HB ILE A 29 8.459 5.551 -5.311 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.827 3.101 -7.059 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.518 4.581 -7.695 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.440 3.378 -4.112 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.071 4.407 -3.629 1.00 0.00 H new ATOM 0 HG23 ILE A 29 6.811 3.046 -4.746 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.305 2.923 -7.195 1.00 0.00 H new ATOM 0 HD12 ILE A 29 10.472 4.351 -6.146 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.770 2.848 -5.500 1.00 0.00 H new ATOM 413 N PRO A 30 4.968 3.976 -7.427 1.00 0.00 N ATOM 414 CA PRO A 30 4.015 2.848 -7.583 1.00 0.00 C ATOM 415 C PRO A 30 4.707 1.559 -7.132 1.00 0.00 C ATOM 416 O PRO A 30 5.445 0.943 -7.877 1.00 0.00 O ATOM 417 CB PRO A 30 3.621 2.838 -9.062 1.00 0.00 C ATOM 418 CG PRO A 30 4.581 3.796 -9.793 1.00 0.00 C ATOM 419 CD PRO A 30 5.452 4.501 -8.737 1.00 0.00 C ATOM 0 HA PRO A 30 3.116 2.943 -6.974 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.694 1.831 -9.473 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.587 3.159 -9.187 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.206 3.245 -10.495 1.00 0.00 H new ATOM 0 HG3 PRO A 30 4.019 4.528 -10.373 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.509 4.280 -8.885 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.342 5.584 -8.793 1.00 0.00 H new