USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 206 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 SER OG : rot 180:sc= -0.193 USER MOD Set 1.2: A 8 SER OG : rot 180:sc= 0.0876 USER MOD Single : A 3 LYS NZ :NH3+ -169:sc=-0.00738 (180deg=-0.155) USER MOD Single : A 5 SER OG : rot -142:sc= 0.816 USER MOD Single : A 6 LYS NZ :NH3+ -134:sc=-0.00852 (180deg=-0.573) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.791 -14.605 -1.249 1.00 0.00 C HETATM 2 O ACE A 1 -0.260 -15.321 -2.072 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.234 -14.151 -1.445 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.842 -14.499 -0.610 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.270 -13.063 -1.491 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.623 -14.566 -2.375 1.00 0.00 H new ATOM 7 N GLY A 1B -0.182 -14.182 -0.171 1.00 0.00 N ATOM 8 CA GLY A 1B 1.241 -14.584 0.100 1.00 0.00 C ATOM 9 C GLY A 1B 2.207 -13.484 -0.332 1.00 0.00 C ATOM 10 O GLY A 1B 3.405 -13.592 -0.163 1.00 0.00 O ATOM 0 H GLY A 1B -0.603 -13.577 0.534 1.00 0.00 H new ATOM 0 HA2 GLY A 1B 1.369 -14.790 1.163 1.00 0.00 H new ATOM 0 HA3 GLY A 1B 1.471 -15.506 -0.434 1.00 0.00 H new ATOM 14 N GLY A 2 1.633 -12.448 -0.882 1.00 0.00 N ATOM 15 CA GLY A 2 2.414 -11.269 -1.368 1.00 0.00 C ATOM 16 C GLY A 2 1.884 -10.020 -0.654 1.00 0.00 C ATOM 17 O GLY A 2 1.393 -10.109 0.454 1.00 0.00 O ATOM 0 H GLY A 2 0.626 -12.366 -1.019 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.476 -11.404 -1.161 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.311 -11.163 -2.448 1.00 0.00 H new ATOM 21 N LYS A 3 1.976 -8.888 -1.297 1.00 0.00 N ATOM 22 CA LYS A 3 1.492 -7.591 -0.700 1.00 0.00 C ATOM 23 C LYS A 3 0.117 -7.668 -0.002 1.00 0.00 C ATOM 24 O LYS A 3 -0.108 -7.034 1.011 1.00 0.00 O ATOM 25 CB LYS A 3 1.422 -6.538 -1.824 1.00 0.00 C ATOM 26 CG LYS A 3 2.824 -6.199 -2.392 1.00 0.00 C ATOM 27 CD LYS A 3 3.614 -5.317 -1.393 1.00 0.00 C ATOM 28 CE LYS A 3 4.972 -4.923 -2.005 1.00 0.00 C ATOM 29 NZ LYS A 3 5.839 -6.121 -2.185 1.00 0.00 N ATOM 0 H LYS A 3 2.374 -8.797 -2.232 1.00 0.00 H new ATOM 0 HA LYS A 3 2.205 -7.327 0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.785 -6.908 -2.628 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.957 -5.630 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.375 -7.118 -2.589 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.721 -5.678 -3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.040 -4.422 -1.151 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.769 -5.858 -0.460 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.815 -4.435 -2.967 1.00 0.00 H new ATOM 0 HE3 LYS A 3 5.471 -4.201 -1.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 6.806 -5.818 -2.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.854 -6.674 -1.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.463 -6.709 -2.957 1.00 0.00 H new ATOM 43 N TRP A 4 -0.766 -8.459 -0.557 1.00 0.00 N ATOM 44 CA TRP A 4 -2.138 -8.601 0.032 1.00 0.00 C ATOM 45 C TRP A 4 -2.051 -9.110 1.478 1.00 0.00 C ATOM 46 O TRP A 4 -2.893 -8.808 2.300 1.00 0.00 O ATOM 47 CB TRP A 4 -2.954 -9.586 -0.830 1.00 0.00 C ATOM 48 CG TRP A 4 -3.418 -8.850 -2.097 1.00 0.00 C ATOM 49 CD1 TRP A 4 -3.011 -9.031 -3.397 1.00 0.00 C ATOM 50 CD2 TRP A 4 -4.352 -7.840 -2.151 1.00 0.00 C ATOM 51 NE1 TRP A 4 -3.626 -8.214 -4.212 1.00 0.00 N ATOM 52 CE2 TRP A 4 -4.439 -7.483 -3.496 1.00 0.00 C ATOM 53 CE3 TRP A 4 -5.137 -7.186 -1.205 1.00 0.00 C ATOM 54 CZ2 TRP A 4 -5.312 -6.472 -3.892 1.00 0.00 C ATOM 55 CZ3 TRP A 4 -6.007 -6.176 -1.600 1.00 0.00 C ATOM 56 CH2 TRP A 4 -6.095 -5.817 -2.943 1.00 0.00 C ATOM 0 H TRP A 4 -0.598 -9.015 -1.395 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.630 -7.628 0.043 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.347 -10.452 -1.095 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.813 -9.958 -0.271 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -2.275 -9.758 -3.707 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -3.495 -8.158 -5.222 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.070 -7.464 -0.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.382 -6.196 -4.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -6.615 -5.669 -0.865 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -6.770 -5.031 -3.249 1.00 0.00 H new ATOM 67 N SER A 5 -1.015 -9.858 1.748 1.00 0.00 N ATOM 68 CA SER A 5 -0.772 -10.439 3.109 1.00 0.00 C ATOM 69 C SER A 5 -0.146 -9.395 4.071 1.00 0.00 C ATOM 70 O SER A 5 0.461 -9.733 5.076 1.00 0.00 O ATOM 71 CB SER A 5 0.156 -11.648 2.917 1.00 0.00 C ATOM 72 OG SER A 5 -0.580 -12.552 2.090 1.00 0.00 O ATOM 0 H SER A 5 -0.301 -10.100 1.061 1.00 0.00 H new ATOM 0 HA SER A 5 -1.713 -10.743 3.568 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.093 -11.355 2.444 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.411 -12.106 3.873 1.00 0.00 H new ATOM 0 HG SER A 5 -0.413 -13.472 2.382 1.00 0.00 H new ATOM 78 N LYS A 6 -0.345 -8.161 3.691 1.00 0.00 N ATOM 79 CA LYS A 6 0.124 -6.928 4.385 1.00 0.00 C ATOM 80 C LYS A 6 0.296 -7.035 5.891 1.00 0.00 C ATOM 81 O LYS A 6 1.330 -6.672 6.405 1.00 0.00 O ATOM 82 CB LYS A 6 -0.875 -5.793 4.038 1.00 0.00 C ATOM 83 CG LYS A 6 -2.308 -6.178 4.471 1.00 0.00 C ATOM 84 CD LYS A 6 -3.316 -5.179 3.878 1.00 0.00 C ATOM 85 CE LYS A 6 -4.744 -5.622 4.246 1.00 0.00 C ATOM 86 NZ LYS A 6 -5.037 -6.973 3.682 1.00 0.00 N ATOM 0 H LYS A 6 -0.867 -7.946 2.841 1.00 0.00 H new ATOM 0 HA LYS A 6 1.133 -6.730 4.025 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.574 -4.871 4.536 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.853 -5.597 2.966 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.541 -7.188 4.133 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.381 -6.181 5.559 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.123 -4.178 4.262 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.205 -5.132 2.795 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.856 -5.642 5.330 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.465 -4.899 3.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.974 -6.965 3.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.315 -7.218 2.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.026 -7.678 4.446 1.00 0.00 H new ATOM 100 N SER A 7 -0.684 -7.531 6.587 1.00 0.00 N ATOM 101 CA SER A 7 -0.562 -7.649 8.080 1.00 0.00 C ATOM 102 C SER A 7 0.810 -8.212 8.493 1.00 0.00 C ATOM 103 O SER A 7 1.538 -7.718 9.335 1.00 0.00 O ATOM 104 CB SER A 7 -1.687 -8.574 8.564 1.00 0.00 C ATOM 105 OG SER A 7 -1.567 -9.704 7.699 1.00 0.00 O ATOM 0 H SER A 7 -1.566 -7.862 6.196 1.00 0.00 H new ATOM 0 HA SER A 7 -0.647 -6.662 8.535 1.00 0.00 H new ATOM 0 HB2 SER A 7 -1.560 -8.851 9.610 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.665 -8.100 8.476 1.00 0.00 H new ATOM 0 HG SER A 7 -2.251 -10.367 7.930 1.00 0.00 H new ATOM 111 N SER A 8 1.102 -9.268 7.807 1.00 0.00 N ATOM 112 CA SER A 8 2.364 -10.031 8.003 1.00 0.00 C ATOM 113 C SER A 8 3.541 -9.143 7.678 1.00 0.00 C ATOM 114 O SER A 8 4.551 -9.076 8.350 1.00 0.00 O ATOM 115 CB SER A 8 2.330 -11.249 7.074 1.00 0.00 C ATOM 116 OG SER A 8 0.946 -11.590 7.043 1.00 0.00 O ATOM 0 H SER A 8 0.494 -9.654 7.085 1.00 0.00 H new ATOM 0 HA SER A 8 2.463 -10.363 9.037 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.709 -11.010 6.080 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.939 -12.067 7.459 1.00 0.00 H new ATOM 0 HG SER A 8 0.814 -12.370 6.464 1.00 0.00 H new ATOM 122 N VAL A 9 3.303 -8.469 6.606 1.00 0.00 N ATOM 123 CA VAL A 9 4.294 -7.519 6.045 1.00 0.00 C ATOM 124 C VAL A 9 4.539 -6.387 7.046 1.00 0.00 C ATOM 125 O VAL A 9 5.602 -5.802 7.083 1.00 0.00 O ATOM 126 CB VAL A 9 3.725 -7.005 4.689 1.00 0.00 C ATOM 127 CG1 VAL A 9 4.791 -6.246 3.935 1.00 0.00 C ATOM 128 CG2 VAL A 9 3.250 -8.188 3.791 1.00 0.00 C ATOM 0 H VAL A 9 2.436 -8.535 6.073 1.00 0.00 H new ATOM 0 HA VAL A 9 5.259 -7.993 5.866 1.00 0.00 H new ATOM 0 HB VAL A 9 2.878 -6.357 4.915 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.384 -5.891 2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.121 -5.395 4.530 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.638 -6.904 3.741 1.00 0.00 H new ATOM 0 HG21 VAL A 9 2.858 -7.797 2.852 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.092 -8.850 3.586 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.468 -8.745 4.307 1.00 0.00 H new ATOM 138 N ILE A 10 3.540 -6.114 7.832 1.00 0.00 N ATOM 139 CA ILE A 10 3.624 -5.034 8.868 1.00 0.00 C ATOM 140 C ILE A 10 4.111 -5.571 10.211 1.00 0.00 C ATOM 141 O ILE A 10 4.628 -4.828 11.022 1.00 0.00 O ATOM 142 CB ILE A 10 2.209 -4.389 9.005 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.785 -3.850 7.610 1.00 0.00 C ATOM 144 CG2 ILE A 10 2.252 -3.199 10.008 1.00 0.00 C ATOM 145 CD1 ILE A 10 0.310 -3.393 7.614 1.00 0.00 C ATOM 0 H ILE A 10 2.645 -6.602 7.804 1.00 0.00 H new ATOM 0 HA ILE A 10 4.353 -4.287 8.555 1.00 0.00 H new ATOM 0 HB ILE A 10 1.502 -5.135 9.369 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.427 -3.015 7.329 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.926 -4.627 6.859 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.258 -2.759 10.093 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.575 -3.558 10.985 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.953 -2.445 9.649 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.042 -3.021 6.625 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.331 -4.236 7.871 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.177 -2.599 8.349 1.00 0.00 H new ATOM 157 N GLY A 11 3.933 -6.840 10.438 1.00 0.00 N ATOM 158 CA GLY A 11 4.413 -7.392 11.746 1.00 0.00 C ATOM 159 C GLY A 11 5.874 -7.785 11.634 1.00 0.00 C ATOM 160 O GLY A 11 6.641 -7.622 12.561 1.00 0.00 O ATOM 0 H GLY A 11 3.492 -7.505 9.803 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.286 -6.649 12.533 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.815 -8.259 12.027 1.00 0.00 H new ATOM 164 N TRP A 12 6.232 -8.289 10.485 1.00 0.00 N ATOM 165 CA TRP A 12 7.648 -8.720 10.262 1.00 0.00 C ATOM 166 C TRP A 12 8.606 -7.613 10.691 1.00 0.00 C ATOM 167 O TRP A 12 9.419 -7.826 11.558 1.00 0.00 O ATOM 168 CB TRP A 12 7.890 -9.025 8.784 1.00 0.00 C ATOM 169 CG TRP A 12 8.657 -10.327 8.666 1.00 0.00 C ATOM 170 CD1 TRP A 12 8.231 -11.346 7.885 1.00 0.00 C ATOM 171 CD2 TRP A 12 9.837 -10.748 9.246 1.00 0.00 C ATOM 172 NE1 TRP A 12 9.029 -12.366 7.915 1.00 0.00 N ATOM 173 CE2 TRP A 12 10.008 -12.043 8.726 1.00 0.00 C ATOM 174 CE3 TRP A 12 10.792 -10.234 10.138 1.00 0.00 C ATOM 175 CZ2 TRP A 12 11.110 -12.808 9.088 1.00 0.00 C ATOM 176 CZ3 TRP A 12 11.892 -11.010 10.494 1.00 0.00 C ATOM 177 CH2 TRP A 12 12.051 -12.291 9.972 1.00 0.00 C ATOM 0 H TRP A 12 5.608 -8.422 9.689 1.00 0.00 H new ATOM 0 HA TRP A 12 7.824 -9.618 10.854 1.00 0.00 H new ATOM 0 HB2 TRP A 12 6.940 -9.099 8.255 1.00 0.00 H new ATOM 0 HB3 TRP A 12 8.451 -8.214 8.320 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.324 -11.313 7.300 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.918 -13.245 7.409 1.00 0.00 H new ATOM 0 HE3 TRP A 12 10.674 -9.241 10.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 11.236 -13.802 8.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 12.627 -10.615 11.180 1.00 0.00 H new ATOM 0 HH2 TRP A 12 12.908 -12.885 10.254 1.00 0.00 H new ATOM 188 N PRO A 13 8.510 -6.450 10.104 1.00 0.00 N ATOM 189 CA PRO A 13 9.318 -5.263 10.504 1.00 0.00 C ATOM 190 C PRO A 13 9.386 -5.113 12.037 1.00 0.00 C ATOM 191 O PRO A 13 10.352 -4.587 12.548 1.00 0.00 O ATOM 192 CB PRO A 13 8.652 -4.053 9.779 1.00 0.00 C ATOM 193 CG PRO A 13 7.267 -4.643 9.431 1.00 0.00 C ATOM 194 CD PRO A 13 7.630 -6.050 8.980 1.00 0.00 C ATOM 0 HA PRO A 13 10.364 -5.350 10.209 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.577 -3.177 10.423 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.206 -3.749 8.891 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.598 -4.650 10.291 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.768 -4.078 8.644 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.758 -6.696 8.881 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.146 -6.062 8.020 1.00 0.00 H new ATOM 202 N ALA A 14 8.375 -5.582 12.729 1.00 0.00 N ATOM 203 CA ALA A 14 8.390 -5.471 14.232 1.00 0.00 C ATOM 204 C ALA A 14 9.286 -6.588 14.758 1.00 0.00 C ATOM 205 O ALA A 14 10.184 -6.423 15.561 1.00 0.00 O ATOM 206 CB ALA A 14 6.998 -5.696 14.826 1.00 0.00 C ATOM 0 H ALA A 14 7.550 -6.031 12.331 1.00 0.00 H new ATOM 0 HA ALA A 14 8.737 -4.475 14.508 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.047 -5.609 15.911 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.309 -4.948 14.432 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.645 -6.692 14.558 1.00 0.00 H new ATOM 212 N VAL A 15 8.959 -7.728 14.228 1.00 0.00 N ATOM 213 CA VAL A 15 9.653 -8.993 14.557 1.00 0.00 C ATOM 214 C VAL A 15 11.144 -8.861 14.307 1.00 0.00 C ATOM 215 O VAL A 15 11.941 -9.168 15.170 1.00 0.00 O ATOM 216 CB VAL A 15 9.016 -10.080 13.684 1.00 0.00 C ATOM 217 CG1 VAL A 15 9.670 -11.408 13.920 1.00 0.00 C ATOM 218 CG2 VAL A 15 7.552 -10.241 14.075 1.00 0.00 C ATOM 0 H VAL A 15 8.205 -7.835 13.550 1.00 0.00 H new ATOM 0 HA VAL A 15 9.545 -9.249 15.611 1.00 0.00 H new ATOM 0 HB VAL A 15 9.131 -9.781 12.642 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.200 -12.162 13.289 1.00 0.00 H new ATOM 0 HG12 VAL A 15 10.730 -11.340 13.676 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.556 -11.689 14.967 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.093 -11.013 13.457 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.485 -10.528 15.124 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.029 -9.297 13.923 1.00 0.00 H new ATOM 228 N ARG A 16 11.510 -8.407 13.142 1.00 0.00 N ATOM 229 CA ARG A 16 12.962 -8.261 12.850 1.00 0.00 C ATOM 230 C ARG A 16 13.531 -7.281 13.832 1.00 0.00 C ATOM 231 O ARG A 16 14.630 -7.436 14.326 1.00 0.00 O ATOM 232 CB ARG A 16 13.157 -7.742 11.392 1.00 0.00 C ATOM 233 CG ARG A 16 14.604 -8.027 10.922 1.00 0.00 C ATOM 234 CD ARG A 16 14.762 -7.702 9.415 1.00 0.00 C ATOM 235 NE ARG A 16 14.628 -6.229 9.195 1.00 0.00 N ATOM 236 CZ ARG A 16 14.370 -5.764 8.001 1.00 0.00 C ATOM 237 NH1 ARG A 16 15.193 -6.026 7.025 1.00 0.00 N ATOM 238 NH2 ARG A 16 13.297 -5.050 7.824 1.00 0.00 N ATOM 0 H ARG A 16 10.878 -8.134 12.390 1.00 0.00 H new ATOM 0 HA ARG A 16 13.471 -9.221 12.940 1.00 0.00 H new ATOM 0 HB2 ARG A 16 12.446 -8.229 10.725 1.00 0.00 H new ATOM 0 HB3 ARG A 16 12.955 -6.672 11.347 1.00 0.00 H new ATOM 0 HG2 ARG A 16 15.306 -7.429 11.504 1.00 0.00 H new ATOM 0 HG3 ARG A 16 14.851 -9.073 11.102 1.00 0.00 H new ATOM 0 HD2 ARG A 16 15.734 -8.044 9.060 1.00 0.00 H new ATOM 0 HD3 ARG A 16 14.006 -8.235 8.838 1.00 0.00 H new ATOM 0 HE ARG A 16 14.738 -5.585 9.979 1.00 0.00 H new ATOM 0 HH11 ARG A 16 16.027 -6.588 7.198 1.00 0.00 H new ATOM 0 HH12 ARG A 16 15.003 -5.669 6.088 1.00 0.00 H new ATOM 0 HH21 ARG A 16 12.674 -4.862 8.610 1.00 0.00 H new ATOM 0 HH22 ARG A 16 13.079 -4.678 6.900 1.00 0.00 H new ATOM 252 N GLU A 17 12.736 -6.301 14.104 1.00 0.00 N ATOM 253 CA GLU A 17 13.220 -5.272 15.072 1.00 0.00 C ATOM 254 C GLU A 17 13.448 -5.851 16.473 1.00 0.00 C ATOM 255 O GLU A 17 14.102 -5.230 17.291 1.00 0.00 O ATOM 256 CB GLU A 17 12.186 -4.121 15.131 1.00 0.00 C ATOM 257 CG GLU A 17 12.655 -2.935 14.265 1.00 0.00 C ATOM 258 CD GLU A 17 13.904 -2.300 14.911 1.00 0.00 C ATOM 259 OE1 GLU A 17 13.701 -1.486 15.797 1.00 0.00 O ATOM 260 OE2 GLU A 17 14.991 -2.661 14.487 1.00 0.00 O ATOM 0 H GLU A 17 11.802 -6.159 13.719 1.00 0.00 H new ATOM 0 HA GLU A 17 14.185 -4.902 14.724 1.00 0.00 H new ATOM 0 HB2 GLU A 17 11.217 -4.475 14.780 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.052 -3.796 16.163 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.886 -3.275 13.255 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.859 -2.195 14.178 1.00 0.00 H new ATOM 267 N ARG A 18 12.918 -7.019 16.722 1.00 0.00 N ATOM 268 CA ARG A 18 13.098 -7.634 18.071 1.00 0.00 C ATOM 269 C ARG A 18 14.188 -8.678 17.931 1.00 0.00 C ATOM 270 O ARG A 18 15.188 -8.699 18.622 1.00 0.00 O ATOM 271 CB ARG A 18 11.742 -8.246 18.504 1.00 0.00 C ATOM 272 CG ARG A 18 11.830 -8.804 19.944 1.00 0.00 C ATOM 273 CD ARG A 18 10.392 -9.011 20.497 1.00 0.00 C ATOM 274 NE ARG A 18 10.225 -10.418 20.972 1.00 0.00 N ATOM 275 CZ ARG A 18 10.092 -11.376 20.095 1.00 0.00 C ATOM 276 NH1 ARG A 18 9.094 -11.332 19.260 1.00 0.00 N ATOM 277 NH2 ARG A 18 10.961 -12.343 20.085 1.00 0.00 N ATOM 0 H ARG A 18 12.374 -7.570 16.058 1.00 0.00 H new ATOM 0 HA ARG A 18 13.393 -6.916 18.836 1.00 0.00 H new ATOM 0 HB2 ARG A 18 10.961 -7.488 18.449 1.00 0.00 H new ATOM 0 HB3 ARG A 18 11.461 -9.043 17.816 1.00 0.00 H new ATOM 0 HG2 ARG A 18 12.374 -9.748 19.949 1.00 0.00 H new ATOM 0 HG3 ARG A 18 12.383 -8.114 20.582 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.205 -8.317 21.317 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.660 -8.791 19.720 1.00 0.00 H new ATOM 0 HE ARG A 18 10.215 -10.628 21.970 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.431 -10.557 19.298 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.975 -12.072 18.568 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.730 -12.344 20.755 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.874 -13.100 19.407 1.00 0.00 H new ATOM 291 N MET A 19 13.940 -9.533 16.986 1.00 0.00 N ATOM 292 CA MET A 19 14.874 -10.635 16.688 1.00 0.00 C ATOM 293 C MET A 19 16.293 -10.189 16.409 1.00 0.00 C ATOM 294 O MET A 19 17.214 -10.913 16.739 1.00 0.00 O ATOM 295 CB MET A 19 14.296 -11.389 15.524 1.00 0.00 C ATOM 296 CG MET A 19 13.013 -12.039 16.060 1.00 0.00 C ATOM 297 SD MET A 19 13.103 -12.987 17.601 1.00 0.00 S ATOM 298 CE MET A 19 13.664 -14.568 16.921 1.00 0.00 C ATOM 0 H MET A 19 13.108 -9.510 16.396 1.00 0.00 H new ATOM 0 HA MET A 19 14.968 -11.266 17.572 1.00 0.00 H new ATOM 0 HB2 MET A 19 14.080 -10.721 14.691 1.00 0.00 H new ATOM 0 HB3 MET A 19 14.994 -12.141 15.157 1.00 0.00 H new ATOM 0 HG2 MET A 19 12.275 -11.249 16.199 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.628 -12.702 15.285 1.00 0.00 H new ATOM 0 HE1 MET A 19 13.779 -15.291 17.729 1.00 0.00 H new ATOM 0 HE2 MET A 19 12.930 -14.937 16.205 1.00 0.00 H new ATOM 0 HE3 MET A 19 14.622 -14.429 16.419 1.00 0.00 H new ATOM 308 N ARG A 20 16.416 -9.021 15.822 1.00 0.00 N ATOM 309 CA ARG A 20 17.786 -8.486 15.505 1.00 0.00 C ATOM 310 C ARG A 20 18.530 -8.598 16.836 1.00 0.00 C ATOM 311 O ARG A 20 19.519 -9.291 16.943 1.00 0.00 O ATOM 312 CB ARG A 20 17.674 -7.017 15.045 1.00 0.00 C ATOM 313 CG ARG A 20 19.037 -6.564 14.500 1.00 0.00 C ATOM 314 CD ARG A 20 18.947 -5.098 14.061 1.00 0.00 C ATOM 315 NE ARG A 20 20.131 -4.821 13.193 1.00 0.00 N ATOM 316 CZ ARG A 20 19.979 -4.704 11.901 1.00 0.00 C ATOM 317 NH1 ARG A 20 19.139 -5.484 11.280 1.00 0.00 N ATOM 318 NH2 ARG A 20 20.679 -3.806 11.275 1.00 0.00 N ATOM 0 H ARG A 20 15.639 -8.419 15.550 1.00 0.00 H new ATOM 0 HA ARG A 20 18.294 -9.021 14.703 1.00 0.00 H new ATOM 0 HB2 ARG A 20 16.908 -6.920 14.275 1.00 0.00 H new ATOM 0 HB3 ARG A 20 17.371 -6.383 15.878 1.00 0.00 H new ATOM 0 HG2 ARG A 20 19.804 -6.680 15.266 1.00 0.00 H new ATOM 0 HG3 ARG A 20 19.331 -7.190 13.658 1.00 0.00 H new ATOM 0 HD2 ARG A 20 18.020 -4.916 13.517 1.00 0.00 H new ATOM 0 HD3 ARG A 20 18.943 -4.437 14.928 1.00 0.00 H new ATOM 0 HE ARG A 20 21.057 -4.723 13.609 1.00 0.00 H new ATOM 0 HH11 ARG A 20 18.606 -6.179 11.803 1.00 0.00 H new ATOM 0 HH12 ARG A 20 19.014 -5.399 10.271 1.00 0.00 H new ATOM 0 HH21 ARG A 20 21.328 -3.213 11.792 1.00 0.00 H new ATOM 0 HH22 ARG A 20 20.579 -3.694 10.266 1.00 0.00 H new ATOM 332 N ARG A 21 18.010 -7.879 17.793 1.00 0.00 N ATOM 333 CA ARG A 21 18.602 -7.892 19.179 1.00 0.00 C ATOM 334 C ARG A 21 19.046 -9.317 19.632 1.00 0.00 C ATOM 335 O ARG A 21 20.208 -9.540 19.906 1.00 0.00 O ATOM 336 CB ARG A 21 17.536 -7.335 20.131 1.00 0.00 C ATOM 337 CG ARG A 21 18.147 -7.077 21.525 1.00 0.00 C ATOM 338 CD ARG A 21 17.099 -6.403 22.427 1.00 0.00 C ATOM 339 NE ARG A 21 17.761 -6.060 23.721 1.00 0.00 N ATOM 340 CZ ARG A 21 17.092 -5.449 24.656 1.00 0.00 C ATOM 341 NH1 ARG A 21 16.419 -6.169 25.506 1.00 0.00 N ATOM 342 NH2 ARG A 21 17.123 -4.148 24.706 1.00 0.00 N ATOM 0 H ARG A 21 17.195 -7.276 17.682 1.00 0.00 H new ATOM 0 HA ARG A 21 19.506 -7.282 19.189 1.00 0.00 H new ATOM 0 HB2 ARG A 21 17.127 -6.408 19.728 1.00 0.00 H new ATOM 0 HB3 ARG A 21 16.708 -8.039 20.214 1.00 0.00 H new ATOM 0 HG2 ARG A 21 18.475 -8.017 21.970 1.00 0.00 H new ATOM 0 HG3 ARG A 21 19.028 -6.442 21.436 1.00 0.00 H new ATOM 0 HD2 ARG A 21 16.705 -5.505 21.950 1.00 0.00 H new ATOM 0 HD3 ARG A 21 16.254 -7.071 22.596 1.00 0.00 H new ATOM 0 HE ARG A 21 18.739 -6.305 23.873 1.00 0.00 H new ATOM 0 HH11 ARG A 21 16.424 -7.186 25.430 1.00 0.00 H new ATOM 0 HH12 ARG A 21 15.886 -5.716 26.249 1.00 0.00 H new ATOM 0 HH21 ARG A 21 17.666 -3.624 24.019 1.00 0.00 H new ATOM 0 HH22 ARG A 21 16.605 -3.653 25.432 1.00 0.00 H new ATOM 356 N ALA A 22 18.102 -10.224 19.711 1.00 0.00 N ATOM 357 CA ALA A 22 18.325 -11.638 20.117 1.00 0.00 C ATOM 358 C ALA A 22 19.514 -12.314 19.422 1.00 0.00 C ATOM 359 O ALA A 22 20.476 -12.706 20.055 1.00 0.00 O ATOM 360 CB ALA A 22 16.993 -12.374 19.829 1.00 0.00 C ATOM 0 H ALA A 22 17.126 -10.020 19.495 1.00 0.00 H new ATOM 0 HA ALA A 22 18.597 -11.678 21.172 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.090 -13.424 20.107 1.00 0.00 H new ATOM 0 HB2 ALA A 22 16.192 -11.917 20.410 1.00 0.00 H new ATOM 0 HB3 ALA A 22 16.759 -12.300 18.767 1.00 0.00 H new ATOM 366 N GLU A 23 19.395 -12.420 18.133 1.00 0.00 N ATOM 367 CA GLU A 23 20.461 -13.055 17.311 1.00 0.00 C ATOM 368 C GLU A 23 20.840 -12.206 16.075 1.00 0.00 C ATOM 369 O GLU A 23 20.481 -12.526 14.956 1.00 0.00 O ATOM 370 CB GLU A 23 19.962 -14.453 16.881 1.00 0.00 C ATOM 371 CG GLU A 23 19.970 -15.431 18.096 1.00 0.00 C ATOM 372 CD GLU A 23 19.829 -16.895 17.633 1.00 0.00 C ATOM 373 OE1 GLU A 23 20.604 -17.264 16.764 1.00 0.00 O ATOM 374 OE2 GLU A 23 18.965 -17.569 18.169 1.00 0.00 O ATOM 0 H GLU A 23 18.590 -12.088 17.602 1.00 0.00 H new ATOM 0 HA GLU A 23 21.368 -13.136 17.911 1.00 0.00 H new ATOM 0 HB2 GLU A 23 18.954 -14.377 16.474 1.00 0.00 H new ATOM 0 HB3 GLU A 23 20.598 -14.845 16.087 1.00 0.00 H new ATOM 0 HG2 GLU A 23 20.897 -15.312 18.656 1.00 0.00 H new ATOM 0 HG3 GLU A 23 19.154 -15.181 18.773 1.00 0.00 H new ATOM 381 N PRO A 24 21.579 -11.142 16.285 1.00 0.00 N ATOM 382 CA PRO A 24 21.990 -10.163 15.227 1.00 0.00 C ATOM 383 C PRO A 24 23.016 -10.737 14.225 1.00 0.00 C ATOM 384 O PRO A 24 23.792 -10.020 13.625 1.00 0.00 O ATOM 385 CB PRO A 24 22.522 -8.942 16.005 1.00 0.00 C ATOM 386 CG PRO A 24 23.212 -9.659 17.177 1.00 0.00 C ATOM 387 CD PRO A 24 22.150 -10.687 17.590 1.00 0.00 C ATOM 0 HA PRO A 24 21.150 -9.897 14.585 1.00 0.00 H new ATOM 0 HB2 PRO A 24 23.215 -8.341 15.416 1.00 0.00 H new ATOM 0 HB3 PRO A 24 21.724 -8.276 16.334 1.00 0.00 H new ATOM 0 HG2 PRO A 24 24.144 -10.135 16.873 1.00 0.00 H new ATOM 0 HG3 PRO A 24 23.454 -8.974 17.989 1.00 0.00 H new ATOM 0 HD2 PRO A 24 22.588 -11.515 18.147 1.00 0.00 H new ATOM 0 HD3 PRO A 24 21.387 -10.242 18.229 1.00 0.00 H new ATOM 395 N ALA A 25 22.977 -12.032 14.083 1.00 0.00 N ATOM 396 CA ALA A 25 23.888 -12.759 13.155 1.00 0.00 C ATOM 397 C ALA A 25 23.097 -12.942 11.859 1.00 0.00 C ATOM 398 O ALA A 25 23.637 -13.101 10.787 1.00 0.00 O ATOM 399 CB ALA A 25 24.246 -14.122 13.762 1.00 0.00 C ATOM 0 H ALA A 25 22.329 -12.636 14.589 1.00 0.00 H new ATOM 0 HA ALA A 25 24.818 -12.219 12.977 1.00 0.00 H new ATOM 0 HB1 ALA A 25 24.913 -14.658 13.086 1.00 0.00 H new ATOM 0 HB2 ALA A 25 24.743 -13.974 14.721 1.00 0.00 H new ATOM 0 HB3 ALA A 25 23.337 -14.704 13.911 1.00 0.00 H new HETATM 405 N NH2 A 26 21.797 -12.926 11.926 1.00 0.00 N TER 408 NH2 A 26