USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 Single : A 1 ALA N :NH3+ -125:sc= -0.643 (180deg=-2.53!) USER MOD Single : A 7 THR OG1 : rot -61:sc= 1.14 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.00371 X(o=-0.0037,f=0) USER MOD Single : A 30 ASN :FLIP amide:sc= -2.44! C(o=-9.1!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 24.893 7.067 -6.192 1.00 0.00 N ATOM 2 CA ALA A 1 23.820 7.041 -5.158 1.00 0.00 C ATOM 3 C ALA A 1 22.817 5.919 -5.484 1.00 0.00 C ATOM 4 O ALA A 1 21.702 6.203 -5.875 1.00 0.00 O ATOM 5 CB ALA A 1 23.091 8.386 -5.155 1.00 0.00 C ATOM 0 H1 ALA A 1 25.822 6.989 -5.731 1.00 0.00 H new ATOM 0 H2 ALA A 1 24.764 6.269 -6.847 1.00 0.00 H new ATOM 0 H3 ALA A 1 24.843 7.961 -6.721 1.00 0.00 H new ATOM 0 HA ALA A 1 24.262 6.859 -4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.305 8.372 -4.400 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.799 9.183 -4.927 1.00 0.00 H new ATOM 0 HB3 ALA A 1 22.649 8.563 -6.136 1.00 0.00 H new ATOM 13 N PRO A 2 23.226 4.671 -5.321 1.00 0.00 N ATOM 14 CA PRO A 2 22.332 3.533 -5.612 1.00 0.00 C ATOM 15 C PRO A 2 21.131 3.568 -4.655 1.00 0.00 C ATOM 16 O PRO A 2 20.816 4.587 -4.073 1.00 0.00 O ATOM 17 CB PRO A 2 23.211 2.263 -5.401 1.00 0.00 C ATOM 18 CG PRO A 2 24.638 2.749 -4.986 1.00 0.00 C ATOM 19 CD PRO A 2 24.579 4.294 -4.847 1.00 0.00 C ATOM 0 HA PRO A 2 21.922 3.555 -6.622 1.00 0.00 H new ATOM 0 HB2 PRO A 2 22.783 1.624 -4.629 1.00 0.00 H new ATOM 0 HB3 PRO A 2 23.257 1.671 -6.315 1.00 0.00 H new ATOM 0 HG2 PRO A 2 24.941 2.290 -4.045 1.00 0.00 H new ATOM 0 HG3 PRO A 2 25.375 2.459 -5.734 1.00 0.00 H new ATOM 0 HD2 PRO A 2 24.735 4.603 -3.814 1.00 0.00 H new ATOM 0 HD3 PRO A 2 25.354 4.774 -5.444 1.00 0.00 H new ATOM 27 N GLY A 3 20.463 2.460 -4.494 1.00 0.00 N ATOM 28 CA GLY A 3 19.283 2.417 -3.579 1.00 0.00 C ATOM 29 C GLY A 3 18.913 0.961 -3.291 1.00 0.00 C ATOM 30 O GLY A 3 17.760 0.632 -3.095 1.00 0.00 O ATOM 0 H GLY A 3 20.682 1.578 -4.957 1.00 0.00 H new ATOM 0 HA2 GLY A 3 19.512 2.936 -2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 3 18.438 2.935 -4.033 1.00 0.00 H new ATOM 34 N ALA A 4 19.890 0.083 -3.263 1.00 0.00 N ATOM 35 CA ALA A 4 19.620 -1.368 -2.987 1.00 0.00 C ATOM 36 C ALA A 4 19.918 -1.668 -1.516 1.00 0.00 C ATOM 37 O ALA A 4 19.783 -2.787 -1.061 1.00 0.00 O ATOM 38 CB ALA A 4 20.533 -2.223 -3.867 1.00 0.00 C ATOM 0 H ALA A 4 20.872 0.311 -3.421 1.00 0.00 H new ATOM 0 HA ALA A 4 18.576 -1.595 -3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.342 -3.278 -3.672 1.00 0.00 H new ATOM 0 HB2 ALA A 4 20.334 -2.006 -4.917 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.574 -1.995 -3.641 1.00 0.00 H new ATOM 44 N LEU A 5 20.331 -0.677 -0.769 1.00 0.00 N ATOM 45 CA LEU A 5 20.645 -0.902 0.673 1.00 0.00 C ATOM 46 C LEU A 5 19.361 -1.265 1.464 1.00 0.00 C ATOM 47 O LEU A 5 19.406 -2.159 2.286 1.00 0.00 O ATOM 48 CB LEU A 5 21.326 0.378 1.263 1.00 0.00 C ATOM 49 CG LEU A 5 22.612 0.029 2.045 1.00 0.00 C ATOM 50 CD1 LEU A 5 23.342 1.321 2.431 1.00 0.00 C ATOM 51 CD2 LEU A 5 22.248 -0.739 3.323 1.00 0.00 C ATOM 0 H LEU A 5 20.464 0.280 -1.096 1.00 0.00 H new ATOM 0 HA LEU A 5 21.334 -1.741 0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 5 21.567 1.068 0.454 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.627 0.892 1.923 1.00 0.00 H new ATOM 0 HG LEU A 5 23.256 -0.587 1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 5 24.249 1.075 2.983 1.00 0.00 H new ATOM 0 HD12 LEU A 5 23.604 1.874 1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.692 1.933 3.056 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.157 -0.984 3.872 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.602 -0.121 3.947 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.726 -1.658 3.059 1.00 0.00 H new ATOM 63 N PRO A 6 18.254 -0.571 1.230 1.00 0.00 N ATOM 64 CA PRO A 6 17.009 -0.865 1.973 1.00 0.00 C ATOM 65 C PRO A 6 16.495 -2.264 1.590 1.00 0.00 C ATOM 66 O PRO A 6 17.101 -2.965 0.804 1.00 0.00 O ATOM 67 CB PRO A 6 16.017 0.260 1.554 1.00 0.00 C ATOM 68 CG PRO A 6 16.790 1.220 0.593 1.00 0.00 C ATOM 69 CD PRO A 6 18.132 0.529 0.243 1.00 0.00 C ATOM 0 HA PRO A 6 17.146 -0.878 3.054 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.144 -0.162 1.056 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.655 0.800 2.429 1.00 0.00 H new ATOM 0 HG2 PRO A 6 16.209 1.412 -0.309 1.00 0.00 H new ATOM 0 HG3 PRO A 6 16.966 2.184 1.071 1.00 0.00 H new ATOM 0 HD2 PRO A 6 18.127 0.147 -0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 6 18.968 1.225 0.319 1.00 0.00 H new ATOM 77 N THR A 7 15.384 -2.671 2.144 1.00 0.00 N ATOM 78 CA THR A 7 14.836 -4.020 1.814 1.00 0.00 C ATOM 79 C THR A 7 13.411 -4.148 2.363 1.00 0.00 C ATOM 80 O THR A 7 12.981 -5.214 2.759 1.00 0.00 O ATOM 81 CB THR A 7 15.724 -5.098 2.443 1.00 0.00 C ATOM 82 OG1 THR A 7 15.080 -6.360 2.342 1.00 0.00 O ATOM 83 CG2 THR A 7 15.977 -4.766 3.915 1.00 0.00 C ATOM 0 H THR A 7 14.833 -2.129 2.810 1.00 0.00 H new ATOM 0 HA THR A 7 14.818 -4.147 0.732 1.00 0.00 H new ATOM 0 HB THR A 7 16.677 -5.133 1.915 1.00 0.00 H new ATOM 0 HG1 THR A 7 14.231 -6.334 2.832 1.00 0.00 H new ATOM 0 HG21 THR A 7 16.609 -5.536 4.358 1.00 0.00 H new ATOM 0 HG22 THR A 7 16.476 -3.800 3.990 1.00 0.00 H new ATOM 0 HG23 THR A 7 15.027 -4.726 4.447 1.00 0.00 H new ATOM 91 N TYR A 8 12.673 -3.066 2.395 1.00 0.00 N ATOM 92 CA TYR A 8 11.268 -3.107 2.923 1.00 0.00 C ATOM 93 C TYR A 8 10.412 -2.084 2.167 1.00 0.00 C ATOM 94 O TYR A 8 9.350 -1.696 2.609 1.00 0.00 O ATOM 95 CB TYR A 8 11.294 -2.748 4.406 1.00 0.00 C ATOM 96 CG TYR A 8 12.089 -1.472 4.585 1.00 0.00 C ATOM 97 CD1 TYR A 8 11.466 -0.232 4.406 1.00 0.00 C ATOM 98 CD2 TYR A 8 13.449 -1.529 4.922 1.00 0.00 C ATOM 99 CE1 TYR A 8 12.200 0.950 4.567 1.00 0.00 C ATOM 100 CE2 TYR A 8 14.181 -0.347 5.083 1.00 0.00 C ATOM 101 CZ TYR A 8 13.557 0.892 4.905 1.00 0.00 C ATOM 102 OH TYR A 8 14.278 2.058 5.063 1.00 0.00 O ATOM 0 H TYR A 8 12.983 -2.148 2.076 1.00 0.00 H new ATOM 0 HA TYR A 8 10.846 -4.103 2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.279 -2.616 4.780 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.743 -3.557 4.982 1.00 0.00 H new ATOM 0 HD1 TYR A 8 10.419 -0.186 4.144 1.00 0.00 H new ATOM 0 HD2 TYR A 8 13.932 -2.486 5.057 1.00 0.00 H new ATOM 0 HE1 TYR A 8 11.718 1.907 4.430 1.00 0.00 H new ATOM 0 HE2 TYR A 8 15.228 -0.392 5.345 1.00 0.00 H new ATOM 0 HH TYR A 8 15.204 1.841 5.298 1.00 0.00 H new ATOM 112 N TRP A 9 10.868 -1.646 1.030 1.00 0.00 N ATOM 113 CA TRP A 9 10.099 -0.652 0.227 1.00 0.00 C ATOM 114 C TRP A 9 8.892 -1.318 -0.487 1.00 0.00 C ATOM 115 O TRP A 9 7.833 -0.732 -0.524 1.00 0.00 O ATOM 116 CB TRP A 9 11.063 0.001 -0.813 1.00 0.00 C ATOM 117 CG TRP A 9 11.168 1.480 -0.585 1.00 0.00 C ATOM 118 CD1 TRP A 9 11.909 2.065 0.379 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.513 2.556 -1.307 1.00 0.00 C ATOM 120 NE1 TRP A 9 11.760 3.439 0.283 1.00 0.00 N ATOM 121 CE2 TRP A 9 10.910 3.787 -0.739 1.00 0.00 C ATOM 122 CE3 TRP A 9 9.627 2.581 -2.393 1.00 0.00 C ATOM 123 CZ2 TRP A 9 10.446 5.001 -1.228 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.153 3.806 -2.891 1.00 0.00 C ATOM 125 CH2 TRP A 9 9.566 5.013 -2.307 1.00 0.00 C ATOM 0 H TRP A 9 11.753 -1.937 0.615 1.00 0.00 H new ATOM 0 HA TRP A 9 9.697 0.113 0.891 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.050 -0.454 -0.737 1.00 0.00 H new ATOM 0 HB3 TRP A 9 10.700 -0.191 -1.823 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.518 1.547 1.106 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.224 4.110 0.896 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.308 1.655 -2.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 10.765 5.928 -0.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 8.468 3.819 -3.726 1.00 0.00 H new ATOM 0 HH2 TRP A 9 9.201 5.953 -2.695 1.00 0.00 H new ATOM 136 N PRO A 10 9.069 -2.493 -1.066 1.00 0.00 N ATOM 137 CA PRO A 10 7.966 -3.153 -1.797 1.00 0.00 C ATOM 138 C PRO A 10 6.695 -3.261 -0.933 1.00 0.00 C ATOM 139 O PRO A 10 5.608 -2.992 -1.406 1.00 0.00 O ATOM 140 CB PRO A 10 8.539 -4.540 -2.201 1.00 0.00 C ATOM 141 CG PRO A 10 10.083 -4.441 -2.024 1.00 0.00 C ATOM 142 CD PRO A 10 10.340 -3.260 -1.056 1.00 0.00 C ATOM 0 HA PRO A 10 7.648 -2.585 -2.671 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.125 -5.330 -1.574 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.280 -4.783 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.487 -5.369 -1.620 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.573 -4.271 -2.983 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.583 -3.613 -0.054 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.177 -2.647 -1.390 1.00 0.00 H new ATOM 150 N TRP A 11 6.802 -3.644 0.319 1.00 0.00 N ATOM 151 CA TRP A 11 5.566 -3.745 1.155 1.00 0.00 C ATOM 152 C TRP A 11 5.052 -2.322 1.447 1.00 0.00 C ATOM 153 O TRP A 11 3.866 -2.082 1.516 1.00 0.00 O ATOM 154 CB TRP A 11 5.880 -4.508 2.470 1.00 0.00 C ATOM 155 CG TRP A 11 6.398 -3.565 3.502 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.692 -3.384 3.827 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.631 -2.649 4.321 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.769 -2.400 4.794 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.518 -1.920 5.137 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.259 -2.388 4.430 1.00 0.00 C ATOM 161 CZ2 TRP A 11 6.053 -0.957 6.032 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.793 -1.423 5.330 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.688 -0.708 6.128 1.00 0.00 C ATOM 0 H TRP A 11 7.674 -3.886 0.789 1.00 0.00 H new ATOM 0 HA TRP A 11 4.793 -4.300 0.624 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.980 -5.001 2.837 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.616 -5.289 2.279 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.529 -3.918 3.403 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.642 -2.068 5.205 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.558 -2.934 3.817 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.749 -0.407 6.648 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.733 -1.230 5.408 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.321 0.037 6.819 1.00 0.00 H new ATOM 174 N LEU A 12 5.953 -1.391 1.636 1.00 0.00 N ATOM 175 CA LEU A 12 5.542 0.015 1.942 1.00 0.00 C ATOM 176 C LEU A 12 4.905 0.633 0.694 1.00 0.00 C ATOM 177 O LEU A 12 3.804 1.143 0.734 1.00 0.00 O ATOM 178 CB LEU A 12 6.791 0.817 2.365 1.00 0.00 C ATOM 179 CG LEU A 12 6.399 2.130 3.076 1.00 0.00 C ATOM 180 CD1 LEU A 12 7.666 2.783 3.653 1.00 0.00 C ATOM 181 CD2 LEU A 12 5.702 3.111 2.098 1.00 0.00 C ATOM 0 H LEU A 12 6.960 -1.544 1.591 1.00 0.00 H new ATOM 0 HA LEU A 12 4.815 0.033 2.754 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.407 0.211 3.029 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.396 1.043 1.487 1.00 0.00 H new ATOM 0 HG LEU A 12 5.696 1.899 3.877 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.399 3.712 4.157 1.00 0.00 H new ATOM 0 HD12 LEU A 12 8.133 2.104 4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.365 2.997 2.845 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.438 4.026 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.379 3.349 1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.799 2.648 1.701 1.00 0.00 H new ATOM 193 N CYS A 13 5.575 0.565 -0.425 1.00 0.00 N ATOM 194 CA CYS A 13 4.994 1.129 -1.681 1.00 0.00 C ATOM 195 C CYS A 13 3.599 0.538 -1.880 1.00 0.00 C ATOM 196 O CYS A 13 2.660 1.226 -2.229 1.00 0.00 O ATOM 197 CB CYS A 13 5.883 0.760 -2.870 1.00 0.00 C ATOM 198 SG CYS A 13 5.221 1.516 -4.375 1.00 0.00 S ATOM 0 H CYS A 13 6.499 0.144 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 13 4.932 2.215 -1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.903 1.103 -2.696 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.926 -0.323 -2.983 1.00 0.00 H new ATOM 0 HG CYS A 13 5.977 1.205 -5.386 1.00 0.00 H new ATOM 204 N ALA A 14 3.456 -0.733 -1.625 1.00 0.00 N ATOM 205 CA ALA A 14 2.122 -1.372 -1.761 1.00 0.00 C ATOM 206 C ALA A 14 1.221 -0.838 -0.648 1.00 0.00 C ATOM 207 O ALA A 14 0.054 -0.599 -0.843 1.00 0.00 O ATOM 208 CB ALA A 14 2.264 -2.890 -1.619 1.00 0.00 C ATOM 0 H ALA A 14 4.208 -1.355 -1.328 1.00 0.00 H new ATOM 0 HA ALA A 14 1.693 -1.146 -2.737 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.285 -3.358 -1.719 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.928 -3.268 -2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.681 -3.126 -0.640 1.00 0.00 H new ATOM 214 N ALA A 15 1.764 -0.648 0.521 1.00 0.00 N ATOM 215 CA ALA A 15 0.950 -0.127 1.654 1.00 0.00 C ATOM 216 C ALA A 15 0.370 1.241 1.278 1.00 0.00 C ATOM 217 O ALA A 15 -0.680 1.632 1.746 1.00 0.00 O ATOM 218 CB ALA A 15 1.838 0.005 2.899 1.00 0.00 C ATOM 0 H ALA A 15 2.743 -0.832 0.742 1.00 0.00 H new ATOM 0 HA ALA A 15 0.132 -0.815 1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.245 0.386 3.730 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.244 -0.972 3.161 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.656 0.694 2.691 1.00 0.00 H new ATOM 224 N ALA A 16 1.056 1.974 0.443 1.00 0.00 N ATOM 225 CA ALA A 16 0.561 3.324 0.040 1.00 0.00 C ATOM 226 C ALA A 16 -0.647 3.187 -0.892 1.00 0.00 C ATOM 227 O ALA A 16 -1.697 3.744 -0.642 1.00 0.00 O ATOM 228 CB ALA A 16 1.679 4.075 -0.686 1.00 0.00 C ATOM 0 H ALA A 16 1.942 1.696 0.020 1.00 0.00 H new ATOM 0 HA ALA A 16 0.261 3.875 0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.322 5.061 -0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.536 4.184 -0.021 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.977 3.516 -1.573 1.00 0.00 H new ATOM 234 N GLN A 17 -0.512 2.456 -1.965 1.00 0.00 N ATOM 235 CA GLN A 17 -1.661 2.295 -2.905 1.00 0.00 C ATOM 236 C GLN A 17 -2.761 1.490 -2.222 1.00 0.00 C ATOM 237 O GLN A 17 -3.923 1.834 -2.276 1.00 0.00 O ATOM 238 CB GLN A 17 -1.198 1.563 -4.166 1.00 0.00 C ATOM 239 CG GLN A 17 -0.091 2.370 -4.847 1.00 0.00 C ATOM 240 CD GLN A 17 0.458 1.580 -6.037 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.357 2.014 -7.167 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.038 0.431 -5.828 1.00 0.00 N ATOM 0 H GLN A 17 0.341 1.964 -2.232 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.044 3.277 -3.182 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.832 0.569 -3.909 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.036 1.427 -4.849 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.481 3.331 -5.183 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.709 2.582 -4.137 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.122 0.067 -4.879 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.407 -0.104 -6.614 1.00 0.00 H new ATOM 251 N VAL A 18 -2.401 0.424 -1.563 1.00 0.00 N ATOM 252 CA VAL A 18 -3.417 -0.407 -0.854 1.00 0.00 C ATOM 253 C VAL A 18 -4.217 0.499 0.093 1.00 0.00 C ATOM 254 O VAL A 18 -5.382 0.271 0.350 1.00 0.00 O ATOM 255 CB VAL A 18 -2.691 -1.526 -0.071 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.664 -2.232 0.893 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.122 -2.554 -1.066 1.00 0.00 C ATOM 0 H VAL A 18 -1.441 0.090 -1.484 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.105 -0.870 -1.562 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.883 -1.082 0.511 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.135 -3.016 1.435 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.064 -1.507 1.602 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.483 -2.673 0.325 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.609 -3.345 -0.519 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.936 -2.985 -1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.418 -2.061 -1.736 1.00 0.00 H new ATOM 267 N ALA A 19 -3.601 1.536 0.598 1.00 0.00 N ATOM 268 CA ALA A 19 -4.326 2.466 1.509 1.00 0.00 C ATOM 269 C ALA A 19 -5.319 3.295 0.691 1.00 0.00 C ATOM 270 O ALA A 19 -6.401 3.610 1.146 1.00 0.00 O ATOM 271 CB ALA A 19 -3.323 3.399 2.192 1.00 0.00 C ATOM 0 H ALA A 19 -2.627 1.778 0.418 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.861 1.894 2.268 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.854 4.079 2.858 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.611 2.808 2.769 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.789 3.975 1.436 1.00 0.00 H new ATOM 277 N ALA A 20 -4.961 3.655 -0.517 1.00 0.00 N ATOM 278 CA ALA A 20 -5.886 4.466 -1.363 1.00 0.00 C ATOM 279 C ALA A 20 -7.009 3.574 -1.899 1.00 0.00 C ATOM 280 O ALA A 20 -8.176 3.888 -1.777 1.00 0.00 O ATOM 281 CB ALA A 20 -5.107 5.059 -2.541 1.00 0.00 C ATOM 0 H ALA A 20 -4.068 3.422 -0.952 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.315 5.268 -0.763 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.780 5.652 -3.161 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.306 5.695 -2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.680 4.253 -3.138 1.00 0.00 H new ATOM 287 N LEU A 21 -6.665 2.464 -2.492 1.00 0.00 N ATOM 288 CA LEU A 21 -7.709 1.552 -3.037 1.00 0.00 C ATOM 289 C LEU A 21 -8.622 1.096 -1.887 1.00 0.00 C ATOM 290 O LEU A 21 -9.827 1.197 -1.959 1.00 0.00 O ATOM 291 CB LEU A 21 -7.009 0.338 -3.699 1.00 0.00 C ATOM 292 CG LEU A 21 -7.862 -0.246 -4.839 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.170 -1.495 -5.397 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.260 -0.620 -4.319 1.00 0.00 C ATOM 0 H LEU A 21 -5.704 2.149 -2.623 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.317 2.061 -3.785 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.038 0.643 -4.088 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.824 -0.431 -2.949 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.968 0.501 -5.626 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.770 -1.913 -6.205 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.185 -1.226 -5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.062 -2.236 -4.605 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.854 -1.032 -5.135 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.167 -1.363 -3.527 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.752 0.270 -3.926 1.00 0.00 H new ATOM 306 N ALA A 22 -8.050 0.602 -0.823 1.00 0.00 N ATOM 307 CA ALA A 22 -8.874 0.142 0.332 1.00 0.00 C ATOM 308 C ALA A 22 -9.828 1.259 0.776 1.00 0.00 C ATOM 309 O ALA A 22 -10.940 1.002 1.191 1.00 0.00 O ATOM 310 CB ALA A 22 -7.952 -0.232 1.494 1.00 0.00 C ATOM 0 H ALA A 22 -7.043 0.497 -0.703 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.459 -0.727 0.031 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.551 -0.569 2.340 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.281 -1.033 1.183 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.366 0.639 1.788 1.00 0.00 H new ATOM 316 N ALA A 23 -9.405 2.492 0.696 1.00 0.00 N ATOM 317 CA ALA A 23 -10.295 3.613 1.120 1.00 0.00 C ATOM 318 C ALA A 23 -11.486 3.713 0.163 1.00 0.00 C ATOM 319 O ALA A 23 -12.628 3.700 0.574 1.00 0.00 O ATOM 320 CB ALA A 23 -9.510 4.926 1.092 1.00 0.00 C ATOM 0 H ALA A 23 -8.485 2.772 0.357 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.656 3.425 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.159 5.745 1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.662 4.858 1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.148 5.112 0.081 1.00 0.00 H new ATOM 326 N TRP A 24 -11.226 3.801 -1.113 1.00 0.00 N ATOM 327 CA TRP A 24 -12.333 3.890 -2.101 1.00 0.00 C ATOM 328 C TRP A 24 -13.213 2.646 -1.972 1.00 0.00 C ATOM 329 O TRP A 24 -14.418 2.722 -1.830 1.00 0.00 O ATOM 330 CB TRP A 24 -11.722 3.943 -3.502 1.00 0.00 C ATOM 331 CG TRP A 24 -12.804 3.975 -4.522 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.378 5.088 -4.979 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.449 2.869 -5.201 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.337 4.754 -5.919 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.417 3.386 -6.090 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.280 1.484 -5.132 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.195 2.548 -6.889 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.058 0.632 -5.930 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.014 1.163 -6.810 1.00 0.00 C ATOM 0 H TRP A 24 -10.288 3.815 -1.514 1.00 0.00 H new ATOM 0 HA TRP A 24 -12.937 4.780 -1.924 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.091 4.826 -3.600 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.083 3.075 -3.663 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.133 6.092 -4.665 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -14.911 5.431 -6.421 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.545 1.066 -4.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -15.930 2.964 -7.562 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -13.921 -0.437 -5.867 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.609 0.504 -7.425 1.00 0.00 H new ATOM 350 N LEU A 25 -12.598 1.505 -2.021 1.00 0.00 N ATOM 351 CA LEU A 25 -13.339 0.219 -1.906 1.00 0.00 C ATOM 352 C LEU A 25 -14.203 0.238 -0.643 1.00 0.00 C ATOM 353 O LEU A 25 -15.244 -0.385 -0.581 1.00 0.00 O ATOM 354 CB LEU A 25 -12.309 -0.922 -1.839 1.00 0.00 C ATOM 355 CG LEU A 25 -12.995 -2.299 -1.537 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.351 -3.409 -2.381 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.834 -2.675 -0.051 1.00 0.00 C ATOM 0 H LEU A 25 -11.590 1.404 -2.139 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.993 0.073 -2.765 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.770 -0.983 -2.784 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.573 -0.704 -1.065 1.00 0.00 H new ATOM 0 HG LEU A 25 -14.053 -2.202 -1.781 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.836 -4.360 -2.162 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.469 -3.176 -3.439 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.290 -3.479 -2.141 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.317 -3.634 0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.774 -2.749 0.193 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.296 -1.908 0.571 1.00 0.00 H new ATOM 369 N LEU A 26 -13.783 0.958 0.361 1.00 0.00 N ATOM 370 CA LEU A 26 -14.583 1.031 1.616 1.00 0.00 C ATOM 371 C LEU A 26 -15.974 1.598 1.276 1.00 0.00 C ATOM 372 O LEU A 26 -16.941 1.378 1.978 1.00 0.00 O ATOM 373 CB LEU A 26 -13.845 1.950 2.627 1.00 0.00 C ATOM 374 CG LEU A 26 -14.035 1.461 4.077 1.00 0.00 C ATOM 375 CD1 LEU A 26 -13.317 2.425 5.028 1.00 0.00 C ATOM 376 CD2 LEU A 26 -15.533 1.398 4.432 1.00 0.00 C ATOM 0 H LEU A 26 -12.919 1.500 0.366 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.701 0.044 2.062 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.782 1.977 2.387 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.219 2.970 2.534 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.614 0.460 4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -13.447 2.086 6.056 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.255 2.451 4.786 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.738 3.424 4.920 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.649 1.051 5.459 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -15.973 2.390 4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -16.038 0.708 3.756 1.00 0.00 H new ATOM 388 N GLY A 27 -16.069 2.335 0.202 1.00 0.00 N ATOM 389 CA GLY A 27 -17.382 2.930 -0.187 1.00 0.00 C ATOM 390 C GLY A 27 -18.330 1.841 -0.695 1.00 0.00 C ATOM 391 O GLY A 27 -19.510 1.853 -0.408 1.00 0.00 O ATOM 0 H GLY A 27 -15.293 2.551 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.826 3.438 0.669 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.233 3.682 -0.962 1.00 0.00 H new ATOM 395 N ARG A 28 -17.832 0.905 -1.458 1.00 0.00 N ATOM 396 CA ARG A 28 -18.720 -0.170 -1.988 1.00 0.00 C ATOM 397 C ARG A 28 -19.404 -0.908 -0.835 1.00 0.00 C ATOM 398 O ARG A 28 -20.360 -0.433 -0.255 1.00 0.00 O ATOM 399 CB ARG A 28 -17.897 -1.173 -2.811 1.00 0.00 C ATOM 400 CG ARG A 28 -17.385 -0.521 -4.104 1.00 0.00 C ATOM 401 CD ARG A 28 -16.820 -1.607 -5.035 1.00 0.00 C ATOM 402 NE ARG A 28 -16.018 -2.578 -4.230 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.345 -3.545 -4.813 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.374 -3.694 -6.114 1.00 0.00 N ATOM 405 NH2 ARG A 28 -14.640 -4.376 -4.091 1.00 0.00 N ATOM 0 H ARG A 28 -16.853 0.838 -1.736 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.478 0.289 -2.623 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.054 -1.532 -2.220 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.509 -2.042 -3.053 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.195 0.013 -4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.613 0.213 -3.873 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -17.633 -2.124 -5.545 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.197 -1.154 -5.806 1.00 0.00 H new ATOM 0 HE ARG A 28 -15.993 -2.489 -3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -15.924 -3.055 -6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.847 -4.449 -6.553 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.613 -4.274 -3.077 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.117 -5.127 -4.542 1.00 0.00 H new ATOM 419 N ARG A 29 -18.928 -2.086 -0.534 1.00 0.00 N ATOM 420 CA ARG A 29 -19.538 -2.912 0.552 1.00 0.00 C ATOM 421 C ARG A 29 -21.026 -3.098 0.242 1.00 0.00 C ATOM 422 O ARG A 29 -21.890 -2.770 1.031 1.00 0.00 O ATOM 423 CB ARG A 29 -19.345 -2.225 1.923 1.00 0.00 C ATOM 424 CG ARG A 29 -17.945 -2.536 2.473 1.00 0.00 C ATOM 425 CD ARG A 29 -16.860 -2.075 1.483 1.00 0.00 C ATOM 426 NE ARG A 29 -16.757 -3.042 0.346 1.00 0.00 N ATOM 427 CZ ARG A 29 -16.259 -4.244 0.517 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.879 -4.657 1.700 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.152 -5.047 -0.506 1.00 0.00 N ATOM 0 H ARG A 29 -18.131 -2.519 -1.001 1.00 0.00 H new ATOM 0 HA ARG A 29 -19.050 -3.886 0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.474 -1.147 1.821 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -20.105 -2.572 2.623 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.806 -2.037 3.432 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -17.849 -3.607 2.654 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -17.100 -1.081 1.105 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -15.900 -1.998 1.993 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.080 -2.762 -0.580 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -15.968 -4.041 2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.494 -5.595 1.813 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.454 -4.739 -1.430 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.766 -5.983 -0.382 1.00 0.00 H new ATOM 443 N ASN A 30 -21.318 -3.621 -0.918 1.00 0.00 N ATOM 444 CA ASN A 30 -22.738 -3.840 -1.326 1.00 0.00 C ATOM 445 C ASN A 30 -22.784 -4.966 -2.357 1.00 0.00 C ATOM 446 O ASN A 30 -23.769 -5.159 -3.043 1.00 0.00 O ATOM 447 CB ASN A 30 -23.281 -2.554 -1.951 1.00 0.00 C ATOM 448 CG ASN A 30 -22.339 -2.103 -3.070 1.00 0.00 C ATOM 449 OD1 ASN A 30 -21.062 -1.976 -2.824 1.00 0.00 O flip ATOM 450 ND2 ASN A 30 -22.770 -1.865 -4.181 1.00 0.00 N flip ATOM 0 H ASN A 30 -20.626 -3.910 -1.609 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.343 -4.108 -0.459 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -24.282 -2.723 -2.348 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -23.365 -1.775 -1.194 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -23.767 -1.964 -4.373 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -22.135 -1.566 -4.921 1.00 0.00 H new ATOM 457 N LEU A 31 -21.719 -5.712 -2.471 1.00 0.00 N ATOM 458 CA LEU A 31 -21.684 -6.829 -3.456 1.00 0.00 C ATOM 459 C LEU A 31 -22.630 -7.943 -2.992 1.00 0.00 C ATOM 460 O LEU A 31 -22.783 -8.181 -1.811 1.00 0.00 O ATOM 461 CB LEU A 31 -20.249 -7.373 -3.562 1.00 0.00 C ATOM 462 CG LEU A 31 -19.244 -6.218 -3.703 1.00 0.00 C ATOM 463 CD1 LEU A 31 -17.840 -6.799 -3.911 1.00 0.00 C ATOM 464 CD2 LEU A 31 -19.615 -5.321 -4.901 1.00 0.00 C ATOM 0 H LEU A 31 -20.868 -5.595 -1.921 1.00 0.00 H new ATOM 0 HA LEU A 31 -22.003 -6.468 -4.434 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.011 -7.964 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -20.169 -8.039 -4.421 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.267 -5.613 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -17.121 -5.986 -4.012 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -17.571 -7.417 -3.054 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -17.828 -7.408 -4.815 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -18.893 -4.509 -4.985 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -19.604 -5.913 -5.816 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -20.611 -4.906 -4.750 1.00 0.00 H new HETATM 476 N NH2 A 32 -23.277 -8.642 -3.885 1.00 0.00 N TER 479 NH2 A 32