USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 GLY N :NH3+ -116:sc= 0.301 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 152:sc= -0.175 (180deg=-0.802) USER MOD Single : A 10 THR OG1 : rot -146:sc= -1.14 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 158:sc= -1.23! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0.857 K(o=0.86,f=0) USER MOD Single : A 26 GLN :FLIP amide:sc= 0 F(o=-0.57,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.983 0.424 -3.251 1.00 1.00 N ATOM 2 CA GLY A 1 2.707 -1.019 -2.970 1.00 1.00 C ATOM 3 C GLY A 1 1.680 -1.456 -4.013 1.00 1.00 C ATOM 4 O GLY A 1 1.131 -0.588 -4.670 1.00 1.00 O ATOM 0 H1 GLY A 1 3.977 0.539 -3.534 1.00 1.00 H new ATOM 0 H2 GLY A 1 2.364 0.753 -4.019 1.00 1.00 H new ATOM 0 H3 GLY A 1 2.800 0.986 -2.395 1.00 1.00 H new ATOM 0 HA2 GLY A 1 3.618 -1.613 -3.045 1.00 1.00 H new ATOM 0 HA3 GLY A 1 2.320 -1.154 -1.960 1.00 1.00 H new ATOM 10 N ILE A 2 1.425 -2.733 -4.151 1.00 1.00 N ATOM 11 CA ILE A 2 0.422 -3.157 -5.178 1.00 1.00 C ATOM 12 C ILE A 2 -0.948 -2.524 -4.901 1.00 1.00 C ATOM 13 O ILE A 2 -1.621 -2.110 -5.823 1.00 1.00 O ATOM 14 CB ILE A 2 0.332 -4.716 -5.175 1.00 1.00 C ATOM 15 CG1 ILE A 2 -0.081 -5.291 -3.782 1.00 1.00 C ATOM 16 CG2 ILE A 2 1.712 -5.294 -5.587 1.00 1.00 C ATOM 17 CD1 ILE A 2 -0.190 -6.832 -3.871 1.00 1.00 C ATOM 0 H ILE A 2 1.855 -3.485 -3.612 1.00 1.00 H new ATOM 0 HA ILE A 2 0.740 -2.814 -6.163 1.00 1.00 H new ATOM 0 HB ILE A 2 -0.443 -5.009 -5.883 1.00 1.00 H new ATOM 0 HG12 ILE A 2 0.655 -5.011 -3.028 1.00 1.00 H new ATOM 0 HG13 ILE A 2 -1.035 -4.866 -3.470 1.00 1.00 H new ATOM 0 HG21 ILE A 2 1.664 -6.383 -5.589 1.00 1.00 H new ATOM 0 HG22 ILE A 2 1.972 -4.940 -6.585 1.00 1.00 H new ATOM 0 HG23 ILE A 2 2.471 -4.966 -4.877 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -0.478 -7.233 -2.899 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -0.942 -7.101 -4.612 1.00 1.00 H new ATOM 0 HD13 ILE A 2 0.774 -7.249 -4.164 1.00 1.00 H new ATOM 29 N GLY A 3 -1.314 -2.463 -3.642 1.00 1.00 N ATOM 30 CA GLY A 3 -2.630 -1.860 -3.219 1.00 1.00 C ATOM 31 C GLY A 3 -3.003 -0.609 -4.030 1.00 1.00 C ATOM 32 O GLY A 3 -4.161 -0.294 -4.217 1.00 1.00 O ATOM 0 H GLY A 3 -0.747 -2.812 -2.870 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.417 -2.606 -3.328 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -2.582 -1.600 -2.162 1.00 1.00 H new ATOM 36 N ALA A 4 -1.982 0.069 -4.488 1.00 1.00 N ATOM 37 CA ALA A 4 -2.190 1.304 -5.291 1.00 1.00 C ATOM 38 C ALA A 4 -2.030 0.931 -6.768 1.00 1.00 C ATOM 39 O ALA A 4 -2.899 1.219 -7.564 1.00 1.00 O ATOM 40 CB ALA A 4 -1.139 2.353 -4.886 1.00 1.00 C ATOM 0 H ALA A 4 -1.006 -0.185 -4.337 1.00 1.00 H new ATOM 0 HA ALA A 4 -3.181 1.723 -5.118 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -1.286 3.261 -5.471 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -1.245 2.584 -3.826 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -0.140 1.959 -5.073 1.00 1.00 H new ATOM 46 N VAL A 5 -0.930 0.292 -7.083 1.00 1.00 N ATOM 47 CA VAL A 5 -0.649 -0.132 -8.497 1.00 1.00 C ATOM 48 C VAL A 5 -1.838 -0.866 -9.118 1.00 1.00 C ATOM 49 O VAL A 5 -1.978 -0.872 -10.321 1.00 1.00 O ATOM 50 CB VAL A 5 0.623 -1.043 -8.507 1.00 1.00 C ATOM 51 CG1 VAL A 5 1.028 -1.387 -9.966 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.814 -0.298 -7.850 1.00 1.00 C ATOM 0 H VAL A 5 -0.203 0.041 -6.413 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.476 0.759 -9.101 1.00 1.00 H new ATOM 0 HB VAL A 5 0.389 -1.954 -7.955 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.914 -2.021 -9.958 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.209 -1.914 -10.456 1.00 1.00 H new ATOM 0 HG13 VAL A 5 1.245 -0.468 -10.510 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.695 -0.939 -7.861 1.00 1.00 H new ATOM 0 HG22 VAL A 5 2.023 0.616 -8.406 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.562 -0.046 -6.820 1.00 1.00 H new ATOM 62 N LEU A 6 -2.667 -1.461 -8.304 1.00 1.00 N ATOM 63 CA LEU A 6 -3.847 -2.188 -8.871 1.00 1.00 C ATOM 64 C LEU A 6 -4.983 -1.161 -9.040 1.00 1.00 C ATOM 65 O LEU A 6 -5.711 -1.163 -10.019 1.00 1.00 O ATOM 66 CB LEU A 6 -4.268 -3.310 -7.886 1.00 1.00 C ATOM 67 CG LEU A 6 -3.056 -4.237 -7.549 1.00 1.00 C ATOM 68 CD1 LEU A 6 -3.293 -4.905 -6.177 1.00 1.00 C ATOM 69 CD2 LEU A 6 -2.911 -5.337 -8.619 1.00 1.00 C ATOM 0 H LEU A 6 -2.585 -1.478 -7.287 1.00 1.00 H new ATOM 0 HA LEU A 6 -3.612 -2.644 -9.833 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -4.659 -2.868 -6.970 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.073 -3.901 -8.323 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.147 -3.635 -7.526 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -2.450 -5.553 -5.937 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -3.390 -4.137 -5.410 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -4.207 -5.498 -6.214 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.063 -5.976 -8.372 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -3.820 -5.937 -8.649 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -2.747 -4.877 -9.594 1.00 1.00 H new ATOM 81 N LYS A 7 -5.082 -0.300 -8.058 1.00 1.00 N ATOM 82 CA LYS A 7 -6.134 0.761 -8.074 1.00 1.00 C ATOM 83 C LYS A 7 -6.148 1.465 -9.449 1.00 1.00 C ATOM 84 O LYS A 7 -7.172 1.710 -10.056 1.00 1.00 O ATOM 85 CB LYS A 7 -5.844 1.788 -6.938 1.00 1.00 C ATOM 86 CG LYS A 7 -7.190 2.208 -6.253 1.00 1.00 C ATOM 87 CD LYS A 7 -7.247 3.753 -6.093 1.00 1.00 C ATOM 88 CE LYS A 7 -8.195 4.159 -4.941 1.00 1.00 C ATOM 89 NZ LYS A 7 -7.696 3.613 -3.638 1.00 1.00 N ATOM 0 H LYS A 7 -4.474 -0.287 -7.239 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.113 0.312 -7.907 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.170 1.350 -6.201 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.343 2.666 -7.346 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -8.034 1.865 -6.851 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -7.275 1.730 -5.277 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -6.246 4.139 -5.898 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -7.587 4.206 -7.024 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -8.265 5.245 -4.885 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -9.199 3.785 -5.139 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -8.008 4.230 -2.861 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -8.076 2.656 -3.494 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -6.657 3.574 -3.653 1.00 1.00 H new ATOM 103 N VAL A 8 -4.957 1.769 -9.893 1.00 1.00 N ATOM 104 CA VAL A 8 -4.755 2.455 -11.210 1.00 1.00 C ATOM 105 C VAL A 8 -5.452 1.671 -12.345 1.00 1.00 C ATOM 106 O VAL A 8 -5.995 2.245 -13.276 1.00 1.00 O ATOM 107 CB VAL A 8 -3.211 2.564 -11.456 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.910 3.762 -12.359 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.451 2.784 -10.118 1.00 1.00 C ATOM 0 H VAL A 8 -4.094 1.567 -9.388 1.00 1.00 H new ATOM 0 HA VAL A 8 -5.199 3.450 -11.196 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.885 1.634 -11.921 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.835 3.831 -12.525 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.418 3.634 -13.315 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -3.263 4.676 -11.881 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.381 2.856 -10.315 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.797 3.706 -9.650 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.641 1.944 -9.449 1.00 1.00 H new ATOM 119 N LEU A 9 -5.398 0.369 -12.200 1.00 1.00 N ATOM 120 CA LEU A 9 -6.026 -0.545 -13.207 1.00 1.00 C ATOM 121 C LEU A 9 -7.484 -0.877 -12.840 1.00 1.00 C ATOM 122 O LEU A 9 -8.060 -1.791 -13.398 1.00 1.00 O ATOM 123 CB LEU A 9 -5.225 -1.881 -13.299 1.00 1.00 C ATOM 124 CG LEU A 9 -3.761 -1.756 -12.809 1.00 1.00 C ATOM 125 CD1 LEU A 9 -3.173 -3.159 -12.682 1.00 1.00 C ATOM 126 CD2 LEU A 9 -2.916 -0.950 -13.808 1.00 1.00 C ATOM 0 H LEU A 9 -4.942 -0.104 -11.420 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.010 -0.026 -14.165 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -5.734 -2.643 -12.708 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -5.226 -2.226 -14.333 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.750 -1.239 -11.849 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -2.141 -3.091 -12.338 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -3.758 -3.735 -11.965 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -3.200 -3.654 -13.653 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -1.892 -0.876 -13.442 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -2.920 -1.452 -14.776 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.336 0.050 -13.916 1.00 1.00 H new ATOM 138 N THR A 10 -8.062 -0.146 -11.921 1.00 1.00 N ATOM 139 CA THR A 10 -9.488 -0.432 -11.531 1.00 1.00 C ATOM 140 C THR A 10 -10.419 0.588 -12.203 1.00 1.00 C ATOM 141 O THR A 10 -11.626 0.437 -12.198 1.00 1.00 O ATOM 142 CB THR A 10 -9.646 -0.329 -10.000 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.393 -0.675 -9.416 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.551 -1.426 -9.437 1.00 1.00 C ATOM 0 H THR A 10 -7.620 0.628 -11.426 1.00 1.00 H new ATOM 0 HA THR A 10 -9.749 -1.440 -11.855 1.00 1.00 H new ATOM 0 HB THR A 10 -10.026 0.671 -9.791 1.00 1.00 H new ATOM 0 HG1 THR A 10 -8.545 -1.136 -8.565 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.632 -1.312 -8.356 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.541 -1.346 -9.885 1.00 1.00 H new ATOM 0 HG23 THR A 10 -10.126 -2.403 -9.668 1.00 1.00 H new ATOM 152 N THR A 11 -9.809 1.603 -12.756 1.00 1.00 N ATOM 153 CA THR A 11 -10.584 2.665 -13.451 1.00 1.00 C ATOM 154 C THR A 11 -10.189 2.529 -14.919 1.00 1.00 C ATOM 155 O THR A 11 -10.995 2.151 -15.743 1.00 1.00 O ATOM 156 CB THR A 11 -10.183 4.049 -12.876 1.00 1.00 C ATOM 157 OG1 THR A 11 -10.834 4.108 -11.616 1.00 1.00 O ATOM 158 CG2 THR A 11 -10.800 5.213 -13.675 1.00 1.00 C ATOM 0 H THR A 11 -8.798 1.740 -12.754 1.00 1.00 H new ATOM 0 HA THR A 11 -11.662 2.573 -13.322 1.00 1.00 H new ATOM 0 HB THR A 11 -9.097 4.141 -12.875 1.00 1.00 H new ATOM 0 HG1 THR A 11 -10.628 4.962 -11.181 1.00 1.00 H new ATOM 0 HG21 THR A 11 -10.491 6.161 -13.235 1.00 1.00 H new ATOM 0 HG22 THR A 11 -10.459 5.165 -14.709 1.00 1.00 H new ATOM 0 HG23 THR A 11 -11.887 5.138 -13.647 1.00 1.00 H new ATOM 166 N GLY A 12 -8.958 2.842 -15.226 1.00 1.00 N ATOM 167 CA GLY A 12 -8.473 2.739 -16.628 1.00 1.00 C ATOM 168 C GLY A 12 -7.048 2.214 -16.576 1.00 1.00 C ATOM 169 O GLY A 12 -6.794 1.138 -16.076 1.00 1.00 O ATOM 0 H GLY A 12 -8.262 3.168 -14.555 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -9.109 2.068 -17.206 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.506 3.712 -17.119 1.00 1.00 H new ATOM 173 N LEU A 13 -6.170 3.020 -17.104 1.00 1.00 N ATOM 174 CA LEU A 13 -4.710 2.704 -17.159 1.00 1.00 C ATOM 175 C LEU A 13 -3.955 4.042 -17.383 1.00 1.00 C ATOM 176 O LEU A 13 -3.275 4.225 -18.377 1.00 1.00 O ATOM 177 CB LEU A 13 -4.470 1.701 -18.321 1.00 1.00 C ATOM 178 CG LEU A 13 -4.280 0.267 -17.765 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.824 -0.751 -18.785 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.781 0.003 -17.532 1.00 1.00 C ATOM 0 H LEU A 13 -6.413 3.921 -17.516 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.349 2.244 -16.239 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.315 1.722 -19.009 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.589 1.997 -18.890 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.819 0.166 -16.823 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.692 -1.761 -18.397 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.884 -0.564 -18.956 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.282 -0.650 -19.725 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.646 -1.005 -17.141 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.243 0.102 -18.475 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.391 0.726 -16.815 1.00 1.00 H new ATOM 192 N PRO A 14 -4.109 4.959 -16.451 1.00 1.00 N ATOM 193 CA PRO A 14 -3.369 6.257 -16.418 1.00 1.00 C ATOM 194 C PRO A 14 -3.488 7.041 -17.737 1.00 1.00 C ATOM 195 O PRO A 14 -4.258 7.973 -17.864 1.00 1.00 O ATOM 196 CB PRO A 14 -3.927 7.087 -15.263 1.00 1.00 C ATOM 197 CG PRO A 14 -4.693 6.085 -14.382 1.00 1.00 C ATOM 198 CD PRO A 14 -5.033 4.883 -15.279 1.00 1.00 C ATOM 0 HA PRO A 14 -2.308 6.049 -16.279 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -3.127 7.572 -14.704 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -4.586 7.876 -15.627 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -4.087 5.774 -13.531 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -5.600 6.537 -13.979 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.900 3.945 -14.739 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -6.074 4.920 -15.601 1.00 1.00 H new ATOM 206 N ALA A 15 -2.701 6.652 -18.695 1.00 1.00 N ATOM 207 CA ALA A 15 -2.722 7.327 -20.020 1.00 1.00 C ATOM 208 C ALA A 15 -3.472 6.560 -21.120 1.00 1.00 C ATOM 209 O ALA A 15 -3.845 7.153 -22.111 1.00 1.00 O ATOM 210 CB ALA A 15 -1.300 7.543 -20.440 1.00 1.00 C ATOM 0 H ALA A 15 -2.034 5.884 -18.616 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.271 8.261 -19.898 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.279 8.038 -21.411 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.794 8.167 -19.704 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.792 6.581 -20.511 1.00 1.00 H new ATOM 216 N LEU A 16 -3.692 5.281 -20.946 1.00 1.00 N ATOM 217 CA LEU A 16 -4.413 4.479 -22.010 1.00 1.00 C ATOM 218 C LEU A 16 -5.725 5.120 -22.470 1.00 1.00 C ATOM 219 O LEU A 16 -6.046 5.238 -23.642 1.00 1.00 O ATOM 220 CB LEU A 16 -4.680 3.080 -21.450 1.00 1.00 C ATOM 221 CG LEU A 16 -3.422 2.158 -21.595 1.00 1.00 C ATOM 222 CD1 LEU A 16 -3.288 1.646 -23.050 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.102 2.859 -21.186 1.00 1.00 C ATOM 0 H LEU A 16 -3.410 4.750 -20.122 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.774 4.440 -22.893 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.960 3.154 -20.399 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.524 2.632 -21.974 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.581 1.325 -20.911 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -2.409 1.007 -23.131 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -4.177 1.075 -23.318 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.184 2.495 -23.726 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.269 2.167 -21.309 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -1.944 3.733 -21.817 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.163 3.170 -20.143 1.00 1.00 H new ATOM 235 N ILE A 17 -6.446 5.519 -21.467 1.00 1.00 N ATOM 236 CA ILE A 17 -7.771 6.184 -21.628 1.00 1.00 C ATOM 237 C ILE A 17 -7.535 7.479 -22.431 1.00 1.00 C ATOM 238 O ILE A 17 -8.410 7.999 -23.095 1.00 1.00 O ATOM 239 CB ILE A 17 -8.362 6.499 -20.199 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.651 5.691 -19.061 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.841 6.103 -20.167 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.267 6.305 -18.753 1.00 1.00 C ATOM 0 H ILE A 17 -6.159 5.407 -20.495 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.484 5.550 -22.155 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.212 7.565 -20.026 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -8.267 5.697 -18.162 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.536 4.650 -19.362 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -10.254 6.319 -19.182 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.386 6.671 -20.921 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -9.937 5.037 -20.375 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.784 5.734 -17.960 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.648 6.276 -19.650 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.391 7.339 -18.431 1.00 1.00 H new ATOM 254 N SER A 18 -6.324 7.955 -22.340 1.00 1.00 N ATOM 255 CA SER A 18 -5.902 9.202 -23.049 1.00 1.00 C ATOM 256 C SER A 18 -5.125 8.820 -24.315 1.00 1.00 C ATOM 257 O SER A 18 -4.625 9.668 -25.021 1.00 1.00 O ATOM 258 CB SER A 18 -5.001 10.033 -22.102 1.00 1.00 C ATOM 259 OG SER A 18 -5.285 11.398 -22.404 1.00 1.00 O ATOM 0 H SER A 18 -5.586 7.519 -21.787 1.00 1.00 H new ATOM 0 HA SER A 18 -6.774 9.793 -23.330 1.00 1.00 H new ATOM 0 HB2 SER A 18 -5.218 9.809 -21.058 1.00 1.00 H new ATOM 0 HB3 SER A 18 -3.947 9.806 -22.264 1.00 1.00 H new ATOM 0 HG SER A 18 -5.038 11.960 -21.640 1.00 1.00 H new ATOM 265 N TRP A 19 -5.033 7.552 -24.579 1.00 1.00 N ATOM 266 CA TRP A 19 -4.295 7.089 -25.786 1.00 1.00 C ATOM 267 C TRP A 19 -5.281 6.718 -26.867 1.00 1.00 C ATOM 268 O TRP A 19 -5.335 7.326 -27.917 1.00 1.00 O ATOM 269 CB TRP A 19 -3.416 5.869 -25.408 1.00 1.00 C ATOM 270 CG TRP A 19 -2.051 5.978 -26.099 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.859 6.104 -25.441 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.732 5.987 -27.441 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.155 6.192 -26.263 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.339 6.123 -27.474 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.438 5.892 -28.641 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.338 6.166 -28.689 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.760 5.934 -29.858 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.373 6.071 -29.881 1.00 1.00 C ATOM 0 H TRP A 19 -5.439 6.810 -24.009 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.652 7.886 -26.160 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.284 5.825 -24.327 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.912 4.945 -25.706 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.765 6.128 -24.365 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.138 6.294 -26.010 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.513 5.786 -28.627 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.413 6.273 -28.707 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.310 5.860 -30.785 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.150 6.103 -30.825 1.00 1.00 H new ATOM 289 N ILE A 20 -6.072 5.723 -26.579 1.00 1.00 N ATOM 290 CA ILE A 20 -7.059 5.286 -27.583 1.00 1.00 C ATOM 291 C ILE A 20 -8.366 6.069 -27.466 1.00 1.00 C ATOM 292 O ILE A 20 -8.894 6.479 -28.478 1.00 1.00 O ATOM 293 CB ILE A 20 -7.225 3.765 -27.354 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.414 2.995 -28.435 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.715 3.393 -27.433 1.00 1.00 C ATOM 296 CD1 ILE A 20 -6.341 1.503 -28.062 1.00 1.00 C ATOM 0 H ILE A 20 -6.073 5.204 -25.701 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.729 5.482 -28.603 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.850 3.493 -26.367 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.886 3.113 -29.411 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -5.409 3.410 -28.514 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.832 2.321 -27.272 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.267 3.937 -26.667 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.104 3.656 -28.417 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -5.772 0.966 -28.821 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -5.850 1.393 -27.095 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -7.349 1.092 -28.006 1.00 1.00 H new ATOM 308 N LYS A 21 -8.886 6.292 -26.288 1.00 1.00 N ATOM 309 CA LYS A 21 -10.171 7.059 -26.233 1.00 1.00 C ATOM 310 C LYS A 21 -9.900 8.490 -26.696 1.00 1.00 C ATOM 311 O LYS A 21 -10.813 9.189 -27.081 1.00 1.00 O ATOM 312 CB LYS A 21 -10.727 7.028 -24.779 1.00 1.00 C ATOM 313 CG LYS A 21 -12.018 6.154 -24.746 1.00 1.00 C ATOM 314 CD LYS A 21 -12.171 5.488 -23.345 1.00 1.00 C ATOM 315 CE LYS A 21 -13.481 4.646 -23.274 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.614 5.467 -22.734 1.00 1.00 N ATOM 0 H LYS A 21 -8.499 5.992 -25.393 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.919 6.613 -26.888 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.979 6.620 -24.099 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.949 8.040 -24.439 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.891 6.770 -24.963 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -11.969 5.388 -25.519 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -11.311 4.849 -23.145 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.184 6.256 -22.572 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -13.735 4.276 -24.267 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -13.324 3.774 -22.640 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.476 4.886 -22.696 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -14.377 5.799 -21.777 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.776 6.286 -23.354 1.00 1.00 H new ATOM 330 N ARG A 22 -8.654 8.878 -26.656 1.00 1.00 N ATOM 331 CA ARG A 22 -8.270 10.259 -27.093 1.00 1.00 C ATOM 332 C ARG A 22 -8.099 10.215 -28.626 1.00 1.00 C ATOM 333 O ARG A 22 -8.146 11.222 -29.306 1.00 1.00 O ATOM 334 CB ARG A 22 -6.963 10.605 -26.370 1.00 1.00 C ATOM 335 CG ARG A 22 -6.580 12.120 -26.436 1.00 1.00 C ATOM 336 CD ARG A 22 -5.243 12.235 -25.662 1.00 1.00 C ATOM 337 NE ARG A 22 -4.756 13.652 -25.563 1.00 1.00 N ATOM 338 CZ ARG A 22 -4.395 14.176 -24.417 1.00 1.00 C ATOM 339 NH1 ARG A 22 -4.129 13.411 -23.395 1.00 1.00 N ATOM 340 NH2 ARG A 22 -4.305 15.473 -24.319 1.00 1.00 N ATOM 0 H ARG A 22 -7.878 8.297 -26.338 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.012 11.020 -26.851 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.049 10.308 -25.325 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.154 10.017 -26.803 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.468 12.453 -27.468 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.352 12.742 -25.983 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -5.371 11.827 -24.659 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -4.486 11.628 -26.159 1.00 1.00 H new ATOM 0 HE ARG A 22 -4.705 14.221 -26.408 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -4.201 12.397 -23.484 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -3.849 13.826 -22.506 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -4.514 16.061 -25.126 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -4.026 15.900 -23.436 1.00 1.00 H new ATOM 354 N LYS A 23 -7.909 9.016 -29.116 1.00 1.00 N ATOM 355 CA LYS A 23 -7.731 8.801 -30.582 1.00 1.00 C ATOM 356 C LYS A 23 -9.113 8.543 -31.194 1.00 1.00 C ATOM 357 O LYS A 23 -9.376 8.913 -32.320 1.00 1.00 O ATOM 358 CB LYS A 23 -6.796 7.580 -30.799 1.00 1.00 C ATOM 359 CG LYS A 23 -6.120 7.623 -32.203 1.00 1.00 C ATOM 360 CD LYS A 23 -6.581 6.428 -33.079 1.00 1.00 C ATOM 361 CE LYS A 23 -8.027 6.678 -33.564 1.00 1.00 C ATOM 362 NZ LYS A 23 -8.344 5.871 -34.787 1.00 1.00 N ATOM 0 H LYS A 23 -7.869 8.166 -28.553 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.281 9.672 -31.059 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.029 7.565 -30.025 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.369 6.658 -30.698 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.367 8.560 -32.701 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.036 7.599 -32.090 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.914 6.310 -33.933 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -6.532 5.502 -32.506 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -8.728 6.425 -32.768 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.161 7.738 -33.781 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -9.322 6.063 -35.086 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.691 6.131 -35.553 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -8.240 4.859 -34.572 1.00 1.00 H new ATOM 376 N ARG A 24 -9.975 7.905 -30.445 1.00 1.00 N ATOM 377 CA ARG A 24 -11.347 7.611 -30.962 1.00 1.00 C ATOM 378 C ARG A 24 -12.312 8.795 -30.776 1.00 1.00 C ATOM 379 O ARG A 24 -13.380 8.806 -31.355 1.00 1.00 O ATOM 380 CB ARG A 24 -11.863 6.367 -30.215 1.00 1.00 C ATOM 381 CG ARG A 24 -13.074 5.759 -30.968 1.00 1.00 C ATOM 382 CD ARG A 24 -14.361 6.005 -30.159 1.00 1.00 C ATOM 383 NE ARG A 24 -15.509 5.546 -30.996 1.00 1.00 N ATOM 384 CZ ARG A 24 -16.162 4.483 -30.652 1.00 1.00 C ATOM 385 NH1 ARG A 24 -15.712 3.351 -31.104 1.00 1.00 N ATOM 386 NH2 ARG A 24 -17.202 4.618 -29.888 1.00 1.00 N ATOM 0 H ARG A 24 -9.789 7.575 -29.498 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.297 7.432 -32.036 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.067 5.627 -30.132 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.154 6.637 -29.200 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -13.163 6.208 -31.957 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.924 4.690 -31.116 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -14.332 5.460 -29.216 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -14.464 7.062 -29.913 1.00 1.00 H new ATOM 0 HE ARG A 24 -15.776 6.066 -31.832 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -14.883 3.332 -31.698 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -16.188 2.481 -30.865 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -17.487 5.546 -29.573 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -17.735 3.797 -29.602 1.00 1.00 H new ATOM 400 N GLN A 25 -11.913 9.747 -29.978 1.00 1.00 N ATOM 401 CA GLN A 25 -12.780 10.946 -29.731 1.00 1.00 C ATOM 402 C GLN A 25 -12.308 12.149 -30.570 1.00 1.00 C ATOM 403 O GLN A 25 -12.752 13.259 -30.356 1.00 1.00 O ATOM 404 CB GLN A 25 -12.735 11.288 -28.218 1.00 1.00 C ATOM 405 CG GLN A 25 -13.578 10.251 -27.431 1.00 1.00 C ATOM 406 CD GLN A 25 -13.580 10.603 -25.938 1.00 1.00 C ATOM 407 OE1 GLN A 25 -14.490 11.223 -25.433 1.00 1.00 O ATOM 408 NE2 GLN A 25 -12.595 10.235 -25.177 1.00 1.00 N ATOM 0 H GLN A 25 -11.022 9.751 -29.482 1.00 1.00 H new ATOM 0 HA GLN A 25 -13.804 10.720 -30.029 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -11.705 11.281 -27.863 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.123 12.292 -28.049 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.599 10.236 -27.811 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.169 9.251 -27.577 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -11.814 9.712 -25.572 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -12.602 10.469 -24.184 1.00 1.00 H new ATOM 417 N GLN A 26 -11.425 11.895 -31.502 1.00 1.00 N ATOM 418 CA GLN A 26 -10.884 12.971 -32.389 1.00 1.00 C ATOM 419 C GLN A 26 -11.225 12.582 -33.836 1.00 1.00 C ATOM 420 O GLN A 26 -11.197 11.426 -34.206 1.00 1.00 O ATOM 421 CB GLN A 26 -9.349 13.061 -32.201 1.00 1.00 C ATOM 422 CG GLN A 26 -8.852 14.486 -32.597 1.00 1.00 C ATOM 423 CD GLN A 26 -7.322 14.570 -32.560 1.00 1.00 C ATOM 424 OE1 GLN A 26 -6.652 13.776 -31.781 1.00 1.00 O flip ATOM 425 NE2 GLN A 26 -6.713 15.367 -33.245 1.00 1.00 N flip ATOM 0 H GLN A 26 -11.048 10.966 -31.690 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.317 13.942 -32.148 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -9.087 12.849 -31.164 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -8.853 12.309 -32.815 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -9.208 14.733 -33.597 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -9.276 15.224 -31.916 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -7.220 16.000 -33.864 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -5.695 15.403 -33.201 1.00 1.00 H new HETATM 434 N NH2 A 27 -11.553 13.495 -34.699 1.00 1.00 N TER 437 NH2 A 27