USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 203 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Set 1.1: A 23 LYS NZ :NH3+ -173:sc= 0.0988 (180deg=0.00689) USER MOD Set 1.2: A 24 SER OG : rot -170:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.142 (180deg=-0.142) USER MOD Single : A 7 SER OG : rot 14:sc= 0.497 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= -0.127 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.114 USER MOD Single : A 30 ASN : amide:sc= -1.31 K(o=-1.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.173 8.267 -0.747 1.00 0.00 N ATOM 2 CA GLY A 1 6.378 9.384 -1.242 1.00 0.00 C ATOM 3 C GLY A 1 5.748 9.153 -2.612 1.00 0.00 C ATOM 4 O GLY A 1 5.255 10.096 -3.228 1.00 0.00 O ATOM 0 H2 GLY A 1 7.564 8.506 0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.587 9.597 -0.523 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.011 10.270 -1.292 1.00 0.00 H new ATOM 8 N ILE A 2 5.731 7.909 -3.082 1.00 0.00 N ATOM 9 CA ILE A 2 5.128 7.585 -4.374 1.00 0.00 C ATOM 10 C ILE A 2 4.298 6.314 -4.234 1.00 0.00 C ATOM 11 O ILE A 2 4.546 5.514 -3.346 1.00 0.00 O ATOM 12 CB ILE A 2 6.177 7.410 -5.506 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.194 6.320 -5.156 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.881 8.730 -5.793 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.184 6.030 -6.265 1.00 0.00 C ATOM 0 H ILE A 2 6.127 7.109 -2.589 1.00 0.00 H new ATOM 0 HA ILE A 2 4.497 8.427 -4.660 1.00 0.00 H new ATOM 0 HB ILE A 2 5.649 7.097 -6.407 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.741 6.620 -4.262 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.659 5.403 -4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.612 8.587 -6.589 1.00 0.00 H new ATOM 0 HG22 ILE A 2 6.147 9.474 -6.104 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.388 9.075 -4.892 1.00 0.00 H new ATOM 0 HD11 ILE A 2 8.872 5.248 -5.943 1.00 0.00 H new ATOM 0 HD12 ILE A 2 7.648 5.699 -7.154 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.746 6.935 -6.497 1.00 0.00 H new ATOM 27 N PRO A 3 3.283 6.114 -5.074 1.00 0.00 N ATOM 28 CA PRO A 3 2.430 4.929 -4.977 1.00 0.00 C ATOM 29 C PRO A 3 3.183 3.634 -5.269 1.00 0.00 C ATOM 30 O PRO A 3 4.071 3.599 -6.118 1.00 0.00 O ATOM 31 CB PRO A 3 1.344 5.161 -6.037 1.00 0.00 C ATOM 32 CG PRO A 3 1.442 6.604 -6.408 1.00 0.00 C ATOM 33 CD PRO A 3 2.865 7.013 -6.157 1.00 0.00 C ATOM 0 HA PRO A 3 2.037 4.809 -3.967 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.502 4.522 -6.906 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.356 4.924 -5.643 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.174 6.755 -7.454 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.755 7.205 -5.813 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.483 6.888 -7.046 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.938 8.060 -5.863 1.00 0.00 H new ATOM 41 N CYS A 4 2.819 2.567 -4.560 1.00 0.00 N ATOM 42 CA CYS A 4 3.472 1.268 -4.750 1.00 0.00 C ATOM 43 C CYS A 4 2.828 0.495 -5.897 1.00 0.00 C ATOM 44 O CYS A 4 3.199 -0.644 -6.172 1.00 0.00 O ATOM 45 CB CYS A 4 3.392 0.427 -3.473 1.00 0.00 C ATOM 46 SG CYS A 4 4.192 1.194 -2.032 1.00 0.00 S ATOM 0 H CYS A 4 2.083 2.573 -3.854 1.00 0.00 H new ATOM 0 HA CYS A 4 4.517 1.461 -4.991 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.344 0.241 -3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.854 -0.543 -3.659 1.00 0.00 H new ATOM 51 N GLY A 5 1.872 1.126 -6.567 1.00 0.00 N ATOM 52 CA GLY A 5 1.200 0.491 -7.684 1.00 0.00 C ATOM 53 C GLY A 5 0.291 -0.632 -7.246 1.00 0.00 C ATOM 54 O GLY A 5 0.099 -1.607 -7.969 1.00 0.00 O ATOM 0 H GLY A 5 1.549 2.070 -6.355 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.617 1.236 -8.225 1.00 0.00 H new ATOM 0 HA3 GLY A 5 1.944 0.102 -8.379 1.00 0.00 H new ATOM 77 N SER A 7 -3.317 -1.416 -4.486 1.00 0.00 N ATOM 78 CA SER A 7 -4.354 -0.960 -3.587 1.00 0.00 C ATOM 79 C SER A 7 -4.222 -1.645 -2.239 1.00 0.00 C ATOM 80 O SER A 7 -3.398 -2.538 -2.054 1.00 0.00 O ATOM 81 CB SER A 7 -5.732 -1.235 -4.179 1.00 0.00 C ATOM 82 OG SER A 7 -5.701 -1.147 -5.595 1.00 0.00 O ATOM 0 HA SER A 7 -4.241 0.115 -3.449 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.070 -2.227 -3.880 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.452 -0.520 -3.782 1.00 0.00 H new ATOM 0 HG SER A 7 -4.771 -1.155 -5.903 1.00 0.00 H new ATOM 88 N CYS A 8 -5.034 -1.208 -1.311 1.00 0.00 N ATOM 89 CA CYS A 8 -5.033 -1.741 0.036 1.00 0.00 C ATOM 90 C CYS A 8 -6.438 -1.626 0.621 1.00 0.00 C ATOM 91 O CYS A 8 -6.652 -1.067 1.692 1.00 0.00 O ATOM 92 CB CYS A 8 -3.995 -0.982 0.875 1.00 0.00 C ATOM 93 SG CYS A 8 -3.928 -1.443 2.638 1.00 0.00 S ATOM 0 H CYS A 8 -5.720 -0.469 -1.465 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.757 -2.796 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.010 -1.143 0.437 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.205 0.085 0.803 1.00 0.00 H new ATOM 98 N VAL A 9 -7.407 -2.143 -0.125 1.00 0.00 N ATOM 99 CA VAL A 9 -8.800 -2.096 0.293 1.00 0.00 C ATOM 100 C VAL A 9 -9.146 -3.309 1.145 1.00 0.00 C ATOM 101 O VAL A 9 -9.834 -3.198 2.156 1.00 0.00 O ATOM 102 CB VAL A 9 -9.757 -2.038 -0.921 1.00 0.00 C ATOM 103 CG1 VAL A 9 -11.195 -1.823 -0.468 1.00 0.00 C ATOM 104 CG2 VAL A 9 -9.331 -0.948 -1.895 1.00 0.00 C ATOM 0 H VAL A 9 -7.252 -2.600 -1.024 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.928 -1.187 0.881 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.703 -2.996 -1.438 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.849 -1.786 -1.339 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.499 -2.645 0.179 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.267 -0.884 0.080 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -10.019 -0.926 -2.740 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.346 0.018 -1.390 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.322 -1.154 -2.253 1.00 0.00 H new ATOM 114 N TRP A 10 -8.670 -4.466 0.714 1.00 0.00 N ATOM 115 CA TRP A 10 -8.932 -5.713 1.423 1.00 0.00 C ATOM 116 C TRP A 10 -7.745 -6.115 2.292 1.00 0.00 C ATOM 117 O TRP A 10 -7.907 -6.460 3.461 1.00 0.00 O ATOM 118 CB TRP A 10 -9.247 -6.842 0.431 1.00 0.00 C ATOM 119 CG TRP A 10 -10.573 -6.700 -0.261 1.00 0.00 C ATOM 120 CD1 TRP A 10 -11.040 -5.611 -0.938 1.00 0.00 C ATOM 121 CD2 TRP A 10 -11.603 -7.693 -0.339 1.00 0.00 C ATOM 122 NE1 TRP A 10 -12.294 -5.866 -1.434 1.00 0.00 N ATOM 123 CE2 TRP A 10 -12.663 -7.136 -1.079 1.00 0.00 C ATOM 124 CE3 TRP A 10 -11.730 -8.998 0.145 1.00 0.00 C ATOM 125 CZ2 TRP A 10 -13.835 -7.841 -1.346 1.00 0.00 C ATOM 126 CZ3 TRP A 10 -12.892 -9.695 -0.121 1.00 0.00 C ATOM 127 CH2 TRP A 10 -13.932 -9.116 -0.860 1.00 0.00 C ATOM 0 H TRP A 10 -8.099 -4.570 -0.125 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.795 -5.548 2.068 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.459 -6.880 -0.321 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.227 -7.794 0.962 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.501 -4.684 -1.065 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -12.859 -5.215 -1.979 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.934 -9.453 0.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -14.638 -7.397 -1.916 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -13.001 -10.704 0.247 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -14.828 -9.688 -1.050 1.00 0.00 H new ATOM 138 N ILE A 11 -6.552 -6.080 1.710 1.00 0.00 N ATOM 139 CA ILE A 11 -5.338 -6.453 2.424 1.00 0.00 C ATOM 140 C ILE A 11 -4.205 -5.475 2.126 1.00 0.00 C ATOM 141 O ILE A 11 -4.062 -5.001 0.995 1.00 0.00 O ATOM 142 CB ILE A 11 -4.874 -7.886 2.063 1.00 0.00 C ATOM 143 CG1 ILE A 11 -4.788 -8.059 0.542 1.00 0.00 C ATOM 144 CG2 ILE A 11 -5.807 -8.926 2.673 1.00 0.00 C ATOM 145 CD1 ILE A 11 -4.213 -9.392 0.112 1.00 0.00 C ATOM 0 H ILE A 11 -6.400 -5.796 0.742 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.579 -6.420 3.486 1.00 0.00 H new ATOM 0 HB ILE A 11 -3.879 -8.037 2.481 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.785 -7.949 0.116 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.175 -7.258 0.128 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.462 -9.925 2.407 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.810 -8.820 3.758 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.817 -8.777 2.291 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.183 -9.441 -0.976 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.203 -9.497 0.508 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.838 -10.199 0.495 1.00 0.00 H new ATOM 157 N PRO A 12 -3.392 -5.157 3.144 1.00 0.00 N ATOM 158 CA PRO A 12 -2.265 -4.233 3.008 1.00 0.00 C ATOM 159 C PRO A 12 -1.082 -4.862 2.277 1.00 0.00 C ATOM 160 O PRO A 12 -0.849 -6.070 2.370 1.00 0.00 O ATOM 161 CB PRO A 12 -1.895 -3.913 4.455 1.00 0.00 C ATOM 162 CG PRO A 12 -2.311 -5.118 5.227 1.00 0.00 C ATOM 163 CD PRO A 12 -3.516 -5.676 4.520 1.00 0.00 C ATOM 0 HA PRO A 12 -2.525 -3.355 2.417 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.826 -3.726 4.558 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.410 -3.020 4.807 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.507 -5.853 5.264 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.551 -4.856 6.257 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.520 -6.766 4.537 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.443 -5.346 4.989 1.00 0.00 H new ATOM 171 N CYS A 13 -0.337 -4.041 1.554 1.00 0.00 N ATOM 172 CA CYS A 13 0.817 -4.516 0.803 1.00 0.00 C ATOM 173 C CYS A 13 2.060 -4.520 1.679 1.00 0.00 C ATOM 174 O CYS A 13 3.046 -3.846 1.393 1.00 0.00 O ATOM 175 CB CYS A 13 1.051 -3.627 -0.419 1.00 0.00 C ATOM 176 SG CYS A 13 -0.440 -2.741 -0.975 1.00 0.00 S ATOM 0 H CYS A 13 -0.511 -3.039 1.470 1.00 0.00 H new ATOM 0 HA CYS A 13 0.616 -5.535 0.473 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.829 -2.900 -0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.425 -4.241 -1.238 1.00 0.00 H new ATOM 181 N ILE A 14 2.000 -5.281 2.754 1.00 0.00 N ATOM 182 CA ILE A 14 3.122 -5.377 3.675 1.00 0.00 C ATOM 183 C ILE A 14 3.977 -6.586 3.340 1.00 0.00 C ATOM 184 O ILE A 14 5.139 -6.459 2.942 1.00 0.00 O ATOM 185 CB ILE A 14 2.652 -5.468 5.146 1.00 0.00 C ATOM 186 CG1 ILE A 14 1.743 -4.284 5.505 1.00 0.00 C ATOM 187 CG2 ILE A 14 3.850 -5.525 6.087 1.00 0.00 C ATOM 188 CD1 ILE A 14 2.417 -2.928 5.397 1.00 0.00 C ATOM 0 H ILE A 14 1.189 -5.842 3.013 1.00 0.00 H new ATOM 0 HA ILE A 14 3.712 -4.467 3.563 1.00 0.00 H new ATOM 0 HB ILE A 14 2.076 -6.386 5.262 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.872 -4.298 4.850 1.00 0.00 H new ATOM 0 HG13 ILE A 14 1.378 -4.416 6.524 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.501 -5.589 7.117 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.454 -6.402 5.854 1.00 0.00 H new ATOM 0 HG23 ILE A 14 4.453 -4.625 5.963 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.707 -2.146 5.667 1.00 0.00 H new ATOM 0 HD12 ILE A 14 3.271 -2.892 6.073 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.757 -2.771 4.373 1.00 0.00 H new ATOM 200 N SER A 15 3.380 -7.757 3.490 1.00 0.00 N ATOM 201 CA SER A 15 4.045 -9.030 3.218 1.00 0.00 C ATOM 202 C SER A 15 4.295 -9.250 1.721 1.00 0.00 C ATOM 203 O SER A 15 4.476 -10.382 1.272 1.00 0.00 O ATOM 204 CB SER A 15 3.192 -10.167 3.776 1.00 0.00 C ATOM 205 OG SER A 15 2.783 -9.880 5.104 1.00 0.00 O ATOM 0 H SER A 15 2.415 -7.856 3.805 1.00 0.00 H new ATOM 0 HA SER A 15 5.020 -9.010 3.705 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.316 -10.315 3.144 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.760 -11.097 3.758 1.00 0.00 H new ATOM 0 HG SER A 15 2.236 -10.618 5.445 1.00 0.00 H new ATOM 211 N SER A 16 4.315 -8.169 0.960 1.00 0.00 N ATOM 212 CA SER A 16 4.556 -8.234 -0.473 1.00 0.00 C ATOM 213 C SER A 16 5.127 -6.911 -0.970 1.00 0.00 C ATOM 214 O SER A 16 5.166 -6.660 -2.173 1.00 0.00 O ATOM 215 CB SER A 16 3.253 -8.552 -1.219 1.00 0.00 C ATOM 216 OG SER A 16 2.660 -9.743 -0.729 1.00 0.00 O ATOM 0 H SER A 16 4.165 -7.225 1.315 1.00 0.00 H new ATOM 0 HA SER A 16 5.277 -9.028 -0.668 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.555 -7.722 -1.107 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.457 -8.656 -2.285 1.00 0.00 H new ATOM 0 HG SER A 16 1.831 -9.922 -1.220 1.00 0.00 H new ATOM 222 N ALA A 17 5.578 -6.070 -0.034 1.00 0.00 N ATOM 223 CA ALA A 17 6.148 -4.772 -0.375 1.00 0.00 C ATOM 224 C ALA A 17 6.676 -4.083 0.875 1.00 0.00 C ATOM 225 O ALA A 17 6.214 -3.001 1.244 1.00 0.00 O ATOM 226 CB ALA A 17 5.113 -3.887 -1.065 1.00 0.00 C ATOM 0 H ALA A 17 5.557 -6.270 0.966 1.00 0.00 H new ATOM 0 HA ALA A 17 6.975 -4.935 -1.066 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.562 -2.924 -1.309 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.772 -4.371 -1.980 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.264 -3.733 -0.399 1.00 0.00 H new ATOM 232 N ILE A 18 7.637 -4.729 1.533 1.00 0.00 N ATOM 233 CA ILE A 18 8.231 -4.199 2.749 1.00 0.00 C ATOM 234 C ILE A 18 8.722 -2.770 2.548 1.00 0.00 C ATOM 235 O ILE A 18 9.672 -2.499 1.804 1.00 0.00 O ATOM 236 CB ILE A 18 9.387 -5.089 3.261 1.00 0.00 C ATOM 237 CG1 ILE A 18 10.361 -5.433 2.124 1.00 0.00 C ATOM 238 CG2 ILE A 18 8.829 -6.354 3.899 1.00 0.00 C ATOM 239 CD1 ILE A 18 11.541 -6.272 2.567 1.00 0.00 C ATOM 0 H ILE A 18 8.020 -5.627 1.238 1.00 0.00 H new ATOM 0 HA ILE A 18 7.446 -4.196 3.506 1.00 0.00 H new ATOM 0 HB ILE A 18 9.943 -4.534 4.017 1.00 0.00 H new ATOM 0 HG12 ILE A 18 9.820 -5.967 1.343 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.730 -4.508 1.681 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.651 -6.974 4.256 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.186 -6.086 4.737 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.250 -6.909 3.161 1.00 0.00 H new ATOM 0 HD11 ILE A 18 12.185 -6.475 1.711 1.00 0.00 H new ATOM 0 HD12 ILE A 18 12.107 -5.732 3.326 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.182 -7.214 2.983 1.00 0.00 H new ATOM 251 N GLY A 19 8.034 -1.858 3.196 1.00 0.00 N ATOM 252 CA GLY A 19 8.358 -0.457 3.085 1.00 0.00 C ATOM 253 C GLY A 19 7.139 0.368 2.746 1.00 0.00 C ATOM 254 O GLY A 19 7.059 1.543 3.095 1.00 0.00 O ATOM 0 H GLY A 19 7.244 -2.064 3.807 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.786 -0.106 4.024 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.118 -0.318 2.316 1.00 0.00 H new ATOM 258 N CYS A 20 6.185 -0.252 2.059 1.00 0.00 N ATOM 259 CA CYS A 20 4.968 0.427 1.680 1.00 0.00 C ATOM 260 C CYS A 20 4.062 0.624 2.876 1.00 0.00 C ATOM 261 O CYS A 20 4.031 -0.182 3.805 1.00 0.00 O ATOM 262 CB CYS A 20 4.208 -0.331 0.593 1.00 0.00 C ATOM 263 SG CYS A 20 5.041 -0.357 -1.029 1.00 0.00 S ATOM 0 H CYS A 20 6.239 -1.225 1.757 1.00 0.00 H new ATOM 0 HA CYS A 20 5.263 1.399 1.284 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.052 -1.358 0.924 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.222 0.119 0.475 1.00 0.00 H new ATOM 268 N SER A 21 3.330 1.704 2.828 1.00 0.00 N ATOM 269 CA SER A 21 2.398 2.064 3.876 1.00 0.00 C ATOM 270 C SER A 21 0.993 2.182 3.296 1.00 0.00 C ATOM 271 O SER A 21 0.799 2.778 2.234 1.00 0.00 O ATOM 272 CB SER A 21 2.824 3.383 4.520 1.00 0.00 C ATOM 273 OG SER A 21 4.178 3.328 4.936 1.00 0.00 O ATOM 0 H SER A 21 3.360 2.369 2.055 1.00 0.00 H new ATOM 0 HA SER A 21 2.397 1.288 4.642 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.690 4.199 3.810 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.185 3.598 5.376 1.00 0.00 H new ATOM 0 HG SER A 21 4.430 4.183 5.344 1.00 0.00 H new ATOM 279 N CYS A 22 0.025 1.600 3.984 1.00 0.00 N ATOM 280 CA CYS A 22 -1.357 1.636 3.531 1.00 0.00 C ATOM 281 C CYS A 22 -1.998 2.973 3.886 1.00 0.00 C ATOM 282 O CYS A 22 -1.988 3.386 5.046 1.00 0.00 O ATOM 283 CB CYS A 22 -2.142 0.480 4.160 1.00 0.00 C ATOM 284 SG CYS A 22 -3.871 0.347 3.598 1.00 0.00 S ATOM 0 H CYS A 22 0.170 1.096 4.859 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.377 1.525 2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.628 -0.455 3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.133 0.599 5.243 1.00 0.00 H new ATOM 289 N LYS A 23 -2.550 3.647 2.888 1.00 0.00 N ATOM 290 CA LYS A 23 -3.192 4.937 3.093 1.00 0.00 C ATOM 291 C LYS A 23 -4.274 5.169 2.043 1.00 0.00 C ATOM 292 O LYS A 23 -4.025 5.045 0.843 1.00 0.00 O ATOM 293 CB LYS A 23 -2.162 6.070 3.034 1.00 0.00 C ATOM 294 CG LYS A 23 -1.354 6.095 1.743 1.00 0.00 C ATOM 295 CD LYS A 23 -0.940 7.508 1.361 1.00 0.00 C ATOM 296 CE LYS A 23 -2.150 8.396 1.105 1.00 0.00 C ATOM 297 NZ LYS A 23 -3.093 7.797 0.116 1.00 0.00 N ATOM 0 H LYS A 23 -2.566 3.319 1.922 1.00 0.00 H new ATOM 0 HA LYS A 23 -3.652 4.931 4.081 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.677 7.024 3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.479 5.973 3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.465 5.475 1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.944 5.659 0.937 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.334 7.938 2.158 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.316 7.476 0.468 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.675 8.571 2.044 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.815 9.367 0.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.837 8.486 -0.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.574 7.544 -0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.526 6.943 0.522 1.00 0.00 H new ATOM 311 N SER A 24 -5.472 5.508 2.503 1.00 0.00 N ATOM 312 CA SER A 24 -6.608 5.762 1.617 1.00 0.00 C ATOM 313 C SER A 24 -6.868 4.561 0.713 1.00 0.00 C ATOM 314 O SER A 24 -7.156 4.706 -0.473 1.00 0.00 O ATOM 315 CB SER A 24 -6.361 7.018 0.772 1.00 0.00 C ATOM 316 OG SER A 24 -5.720 8.032 1.534 1.00 0.00 O ATOM 0 H SER A 24 -5.686 5.615 3.495 1.00 0.00 H new ATOM 0 HA SER A 24 -7.490 5.925 2.236 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.745 6.764 -0.091 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.309 7.393 0.387 1.00 0.00 H new ATOM 0 HG SER A 24 -5.716 8.870 1.026 1.00 0.00 H new ATOM 322 N LYS A 25 -6.754 3.383 1.309 1.00 0.00 N ATOM 323 CA LYS A 25 -6.960 2.110 0.613 1.00 0.00 C ATOM 324 C LYS A 25 -5.960 1.921 -0.533 1.00 0.00 C ATOM 325 O LYS A 25 -6.240 1.200 -1.493 1.00 0.00 O ATOM 326 CB LYS A 25 -8.391 2.012 0.073 1.00 0.00 C ATOM 327 CG LYS A 25 -9.459 2.065 1.154 1.00 0.00 C ATOM 328 CD LYS A 25 -10.857 2.020 0.557 1.00 0.00 C ATOM 329 CE LYS A 25 -11.108 3.202 -0.367 1.00 0.00 C ATOM 330 NZ LYS A 25 -12.477 3.171 -0.950 1.00 0.00 N ATOM 0 H LYS A 25 -6.515 3.277 2.295 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.796 1.316 1.341 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.560 2.826 -0.632 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.496 1.081 -0.484 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.327 1.227 1.839 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.341 2.977 1.739 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.987 1.090 0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.596 2.020 1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.970 4.131 0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.371 3.197 -1.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.608 3.993 -1.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.601 2.297 -1.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.181 3.201 -0.185 1.00 0.00 H new ATOM 344 N VAL A 26 -4.797 2.559 -0.425 1.00 0.00 N ATOM 345 CA VAL A 26 -3.750 2.457 -1.443 1.00 0.00 C ATOM 346 C VAL A 26 -2.383 2.443 -0.764 1.00 0.00 C ATOM 347 O VAL A 26 -2.163 3.169 0.201 1.00 0.00 O ATOM 348 CB VAL A 26 -3.798 3.640 -2.450 1.00 0.00 C ATOM 349 CG1 VAL A 26 -2.721 3.492 -3.514 1.00 0.00 C ATOM 350 CG2 VAL A 26 -5.166 3.754 -3.106 1.00 0.00 C ATOM 0 H VAL A 26 -4.553 3.158 0.364 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.918 1.533 -1.997 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.611 4.554 -1.887 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.776 4.332 -4.206 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.740 3.476 -3.039 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.875 2.561 -4.060 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.166 4.591 -3.804 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.390 2.833 -3.644 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.924 3.920 -2.340 1.00 0.00 H new ATOM 360 N CYS A 27 -1.466 1.618 -1.247 1.00 0.00 N ATOM 361 CA CYS A 27 -0.142 1.550 -0.644 1.00 0.00 C ATOM 362 C CYS A 27 0.815 2.547 -1.280 1.00 0.00 C ATOM 363 O CYS A 27 0.827 2.734 -2.501 1.00 0.00 O ATOM 364 CB CYS A 27 0.437 0.146 -0.730 1.00 0.00 C ATOM 365 SG CYS A 27 -0.501 -1.099 0.213 1.00 0.00 S ATOM 0 H CYS A 27 -1.609 0.995 -2.042 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.261 1.811 0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.474 -0.157 -1.776 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.464 0.164 -0.367 1.00 0.00 H new ATOM 370 N TYR A 28 1.612 3.179 -0.437 1.00 0.00 N ATOM 371 CA TYR A 28 2.588 4.169 -0.874 1.00 0.00 C ATOM 372 C TYR A 28 3.959 3.885 -0.300 1.00 0.00 C ATOM 373 O TYR A 28 4.085 3.287 0.763 1.00 0.00 O ATOM 374 CB TYR A 28 2.169 5.571 -0.469 1.00 0.00 C ATOM 375 CG TYR A 28 1.350 6.283 -1.503 1.00 0.00 C ATOM 376 CD1 TYR A 28 0.127 5.786 -1.919 1.00 0.00 C ATOM 377 CD2 TYR A 28 1.811 7.459 -2.068 1.00 0.00 C ATOM 378 CE1 TYR A 28 -0.616 6.443 -2.873 1.00 0.00 C ATOM 379 CE2 TYR A 28 1.078 8.124 -3.019 1.00 0.00 C ATOM 380 CZ TYR A 28 -0.138 7.614 -3.422 1.00 0.00 C ATOM 381 OH TYR A 28 -0.881 8.276 -4.369 1.00 0.00 O ATOM 0 H TYR A 28 1.603 3.022 0.571 1.00 0.00 H new ATOM 0 HA TYR A 28 2.634 4.104 -1.961 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.598 5.515 0.458 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.062 6.160 -0.258 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -0.249 4.870 -1.489 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.764 7.860 -1.755 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.568 6.044 -3.190 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.452 9.041 -3.449 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.404 9.083 -4.653 1.00 0.00 H new ATOM 391 N ARG A 29 4.977 4.317 -1.018 1.00 0.00 N ATOM 392 CA ARG A 29 6.348 4.115 -0.605 1.00 0.00 C ATOM 393 C ARG A 29 7.215 5.215 -1.152 1.00 0.00 C ATOM 394 O ARG A 29 7.070 5.623 -2.294 1.00 0.00 O ATOM 395 CB ARG A 29 6.828 2.777 -1.108 1.00 0.00 C ATOM 396 CG ARG A 29 8.095 2.241 -0.456 1.00 0.00 C ATOM 397 CD ARG A 29 8.276 0.758 -0.776 1.00 0.00 C ATOM 398 NE ARG A 29 9.414 0.149 -0.076 1.00 0.00 N ATOM 399 CZ ARG A 29 10.692 0.305 -0.430 1.00 0.00 C ATOM 400 NH1 ARG A 29 11.007 1.004 -1.519 1.00 0.00 N ATOM 401 NH2 ARG A 29 11.652 -0.268 0.291 1.00 0.00 N ATOM 0 H ARG A 29 4.876 4.816 -1.902 1.00 0.00 H new ATOM 0 HA ARG A 29 6.407 4.133 0.483 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.031 2.048 -0.963 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.999 2.853 -2.182 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.959 2.803 -0.810 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.043 2.382 0.624 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.365 0.222 -0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.413 0.639 -1.851 1.00 0.00 H new ATOM 0 HE ARG A 29 9.214 -0.434 0.737 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.270 1.423 -2.087 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.985 1.120 -1.785 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.411 -0.824 1.111 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.629 -0.151 0.024 1.00 0.00 H new ATOM 415 N ASN A 30 8.104 5.676 -0.316 1.00 0.00 N ATOM 416 CA ASN A 30 9.044 6.756 -0.652 1.00 0.00 C ATOM 417 C ASN A 30 8.327 7.940 -1.297 1.00 0.00 C ATOM 418 O ASN A 30 8.817 8.538 -2.252 1.00 0.00 O ATOM 419 CB ASN A 30 10.160 6.268 -1.583 1.00 0.00 C ATOM 420 CG ASN A 30 10.821 4.993 -1.104 1.00 0.00 C ATOM 421 OD1 ASN A 30 11.231 4.878 0.047 1.00 0.00 O ATOM 422 ND2 ASN A 30 10.937 4.023 -2.000 1.00 0.00 N ATOM 0 H ASN A 30 8.212 5.320 0.634 1.00 0.00 H new ATOM 0 HA ASN A 30 9.491 7.081 0.288 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.748 6.104 -2.579 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.915 7.049 -1.675 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.380 3.141 -1.742 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.583 4.158 -2.947 1.00 0.00 H new