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 Set 1.1: A 21 LYS NZ :NH3+ -130:sc= 1.07 (180deg=0) USER MOD Set 1.2: A 25 GLN : amide:sc= 1.15 K(o=2.2,f=-6.5) USER MOD Single : A 1 GLY N :NH3+ -115:sc= 0.314 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -99:sc= 0.444 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.607! USER MOD Single : A 18 SER OG : rot 170:sc= -0.359! USER MOD Single : A 23 LYS NZ :NH3+ 146:sc= 1.09 (180deg=-1.26) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.729 0.374 -3.059 1.00 1.00 N ATOM 2 CA GLY A 1 3.411 0.147 -2.386 1.00 1.00 C ATOM 3 C GLY A 1 2.433 -0.245 -3.495 1.00 1.00 C ATOM 4 O GLY A 1 2.833 -0.209 -4.642 1.00 1.00 O ATOM 0 H1 GLY A 1 5.414 -0.337 -2.730 1.00 1.00 H new ATOM 0 H2 GLY A 1 4.612 0.291 -4.089 1.00 1.00 H new ATOM 0 H3 GLY A 1 5.079 1.325 -2.826 1.00 1.00 H new ATOM 0 HA2 GLY A 1 3.486 -0.640 -1.636 1.00 1.00 H new ATOM 0 HA3 GLY A 1 3.076 1.047 -1.871 1.00 1.00 H new ATOM 10 N ILE A 2 1.213 -0.596 -3.168 1.00 1.00 N ATOM 11 CA ILE A 2 0.240 -0.987 -4.247 1.00 1.00 C ATOM 12 C ILE A 2 -0.909 0.015 -4.460 1.00 1.00 C ATOM 13 O ILE A 2 -1.577 -0.047 -5.471 1.00 1.00 O ATOM 14 CB ILE A 2 -0.331 -2.390 -3.898 1.00 1.00 C ATOM 15 CG1 ILE A 2 -1.013 -2.392 -2.495 1.00 1.00 C ATOM 16 CG2 ILE A 2 0.837 -3.412 -3.914 1.00 1.00 C ATOM 17 CD1 ILE A 2 -1.532 -3.810 -2.166 1.00 1.00 C ATOM 0 H ILE A 2 0.848 -0.630 -2.216 1.00 1.00 H new ATOM 0 HA ILE A 2 0.788 -0.997 -5.189 1.00 1.00 H new ATOM 0 HB ILE A 2 -1.088 -2.659 -4.635 1.00 1.00 H new ATOM 0 HG12 ILE A 2 -0.302 -2.070 -1.735 1.00 1.00 H new ATOM 0 HG13 ILE A 2 -1.839 -1.680 -2.481 1.00 1.00 H new ATOM 0 HG21 ILE A 2 0.456 -4.404 -3.671 1.00 1.00 H new ATOM 0 HG22 ILE A 2 1.291 -3.430 -4.905 1.00 1.00 H new ATOM 0 HG23 ILE A 2 1.586 -3.121 -3.177 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -2.007 -3.805 -1.185 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -2.258 -4.116 -2.919 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -0.697 -4.511 -2.161 1.00 1.00 H new ATOM 29 N GLY A 3 -1.104 0.899 -3.510 1.00 1.00 N ATOM 30 CA GLY A 3 -2.184 1.953 -3.567 1.00 1.00 C ATOM 31 C GLY A 3 -2.555 2.405 -4.985 1.00 1.00 C ATOM 32 O GLY A 3 -3.710 2.583 -5.319 1.00 1.00 O ATOM 0 H GLY A 3 -0.539 0.939 -2.662 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -3.078 1.567 -3.077 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -1.857 2.822 -2.996 1.00 1.00 H new ATOM 36 N ALA A 4 -1.539 2.576 -5.788 1.00 1.00 N ATOM 37 CA ALA A 4 -1.763 3.013 -7.196 1.00 1.00 C ATOM 38 C ALA A 4 -1.846 1.771 -8.078 1.00 1.00 C ATOM 39 O ALA A 4 -2.667 1.713 -8.963 1.00 1.00 O ATOM 40 CB ALA A 4 -0.595 3.894 -7.653 1.00 1.00 C ATOM 0 H ALA A 4 -0.563 2.432 -5.529 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.687 3.586 -7.269 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -0.760 4.212 -8.682 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -0.526 4.770 -7.009 1.00 1.00 H new ATOM 0 HB3 ALA A 4 0.334 3.327 -7.594 1.00 1.00 H new ATOM 46 N VAL A 5 -1.005 0.809 -7.820 1.00 1.00 N ATOM 47 CA VAL A 5 -0.993 -0.460 -8.617 1.00 1.00 C ATOM 48 C VAL A 5 -2.417 -1.046 -8.704 1.00 1.00 C ATOM 49 O VAL A 5 -2.812 -1.568 -9.727 1.00 1.00 O ATOM 50 CB VAL A 5 -0.019 -1.462 -7.926 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.177 -2.716 -8.811 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.371 -0.797 -7.719 1.00 1.00 C ATOM 0 H VAL A 5 -0.309 0.846 -7.075 1.00 1.00 H new ATOM 0 HA VAL A 5 -0.654 -0.265 -9.634 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.450 -1.745 -6.966 1.00 1.00 H new ATOM 0 HG11 VAL A 5 0.859 -3.407 -8.316 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.785 -3.205 -8.967 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.594 -2.420 -9.774 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.045 -1.505 -7.236 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.783 -0.506 -8.685 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.262 0.087 -7.091 1.00 1.00 H new ATOM 62 N LEU A 6 -3.155 -0.928 -7.630 1.00 1.00 N ATOM 63 CA LEU A 6 -4.557 -1.473 -7.619 1.00 1.00 C ATOM 64 C LEU A 6 -5.558 -0.452 -8.176 1.00 1.00 C ATOM 65 O LEU A 6 -6.723 -0.755 -8.335 1.00 1.00 O ATOM 66 CB LEU A 6 -4.994 -1.827 -6.175 1.00 1.00 C ATOM 67 CG LEU A 6 -3.895 -2.558 -5.366 1.00 1.00 C ATOM 68 CD1 LEU A 6 -4.470 -2.868 -3.967 1.00 1.00 C ATOM 69 CD2 LEU A 6 -3.496 -3.878 -6.061 1.00 1.00 C ATOM 0 H LEU A 6 -2.855 -0.482 -6.763 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.554 -2.365 -8.246 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -5.273 -0.912 -5.652 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.884 -2.455 -6.215 1.00 1.00 H new ATOM 0 HG LEU A 6 -3.007 -1.929 -5.294 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.718 -3.385 -3.371 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -4.748 -1.937 -3.473 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -5.351 -3.502 -4.068 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.723 -4.377 -5.477 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -4.368 -4.527 -6.138 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.115 -3.663 -7.059 1.00 1.00 H new ATOM 81 N LYS A 7 -5.060 0.720 -8.453 1.00 1.00 N ATOM 82 CA LYS A 7 -5.878 1.848 -9.004 1.00 1.00 C ATOM 83 C LYS A 7 -5.658 1.954 -10.527 1.00 1.00 C ATOM 84 O LYS A 7 -6.293 2.731 -11.215 1.00 1.00 O ATOM 85 CB LYS A 7 -5.433 3.147 -8.291 1.00 1.00 C ATOM 86 CG LYS A 7 -6.556 4.225 -8.346 1.00 1.00 C ATOM 87 CD LYS A 7 -5.970 5.597 -8.773 1.00 1.00 C ATOM 88 CE LYS A 7 -5.204 6.252 -7.591 1.00 1.00 C ATOM 89 NZ LYS A 7 -4.542 7.516 -8.051 1.00 1.00 N ATOM 0 H LYS A 7 -4.077 0.956 -8.315 1.00 1.00 H new ATOM 0 HA LYS A 7 -6.941 1.679 -8.831 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.183 2.929 -7.253 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -4.529 3.534 -8.762 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -7.329 3.918 -9.050 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -7.031 4.314 -7.369 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -5.298 5.464 -9.621 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.773 6.256 -9.103 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -5.893 6.468 -6.775 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -4.457 5.560 -7.202 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -4.031 7.950 -7.256 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -3.872 7.298 -8.816 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -5.263 8.178 -8.401 1.00 1.00 H new ATOM 103 N VAL A 8 -4.743 1.161 -11.019 1.00 1.00 N ATOM 104 CA VAL A 8 -4.438 1.167 -12.470 1.00 1.00 C ATOM 105 C VAL A 8 -5.369 0.188 -13.203 1.00 1.00 C ATOM 106 O VAL A 8 -5.868 0.479 -14.276 1.00 1.00 O ATOM 107 CB VAL A 8 -2.944 0.772 -12.600 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.522 0.710 -14.063 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.046 1.790 -11.842 1.00 1.00 C ATOM 0 H VAL A 8 -4.191 0.504 -10.467 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.604 2.143 -12.925 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.820 -0.217 -12.158 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.470 0.431 -14.127 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.127 -0.032 -14.585 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.667 1.686 -14.525 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.001 1.499 -11.943 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.188 2.785 -12.264 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.319 1.801 -10.787 1.00 1.00 H new ATOM 119 N LEU A 9 -5.567 -0.941 -12.583 1.00 1.00 N ATOM 120 CA LEU A 9 -6.447 -2.000 -13.172 1.00 1.00 C ATOM 121 C LEU A 9 -7.903 -1.854 -12.704 1.00 1.00 C ATOM 122 O LEU A 9 -8.652 -2.811 -12.739 1.00 1.00 O ATOM 123 CB LEU A 9 -5.899 -3.407 -12.761 1.00 1.00 C ATOM 124 CG LEU A 9 -4.419 -3.357 -12.265 1.00 1.00 C ATOM 125 CD1 LEU A 9 -4.040 -4.728 -11.708 1.00 1.00 C ATOM 126 CD2 LEU A 9 -3.473 -3.014 -13.444 1.00 1.00 C ATOM 0 H LEU A 9 -5.154 -1.182 -11.682 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.436 -1.891 -14.256 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.528 -3.821 -11.973 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -5.969 -4.083 -13.613 1.00 1.00 H new ATOM 0 HG LEU A 9 -4.323 -2.592 -11.494 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -3.008 -4.706 -11.358 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -4.700 -4.978 -10.877 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -4.142 -5.480 -12.491 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -2.444 -2.982 -13.087 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -3.565 -3.776 -14.218 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.744 -2.043 -13.857 1.00 1.00 H new ATOM 138 N THR A 10 -8.279 -0.680 -12.278 1.00 1.00 N ATOM 139 CA THR A 10 -9.689 -0.466 -11.799 1.00 1.00 C ATOM 140 C THR A 10 -10.513 0.552 -12.601 1.00 1.00 C ATOM 141 O THR A 10 -11.730 0.537 -12.555 1.00 1.00 O ATOM 142 CB THR A 10 -9.625 -0.023 -10.319 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.268 0.355 -10.119 1.00 1.00 O ATOM 144 CG2 THR A 10 -9.839 -1.219 -9.367 1.00 1.00 C ATOM 0 H THR A 10 -7.678 0.143 -12.238 1.00 1.00 H new ATOM 0 HA THR A 10 -10.208 -1.414 -11.936 1.00 1.00 H new ATOM 0 HB THR A 10 -10.373 0.746 -10.126 1.00 1.00 H new ATOM 0 HG1 THR A 10 -7.785 -0.378 -9.683 1.00 1.00 H new ATOM 0 HG21 THR A 10 -9.788 -0.875 -8.334 1.00 1.00 H new ATOM 0 HG22 THR A 10 -10.817 -1.663 -9.554 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.063 -1.965 -9.540 1.00 1.00 H new ATOM 152 N THR A 11 -9.836 1.413 -13.308 1.00 1.00 N ATOM 153 CA THR A 11 -10.561 2.443 -14.111 1.00 1.00 C ATOM 154 C THR A 11 -10.188 2.310 -15.599 1.00 1.00 C ATOM 155 O THR A 11 -10.961 1.805 -16.388 1.00 1.00 O ATOM 156 CB THR A 11 -10.196 3.836 -13.425 1.00 1.00 C ATOM 157 OG1 THR A 11 -9.567 4.651 -14.390 1.00 1.00 O ATOM 158 CG2 THR A 11 -9.127 3.757 -12.309 1.00 1.00 C ATOM 0 H THR A 11 -8.818 1.450 -13.366 1.00 1.00 H new ATOM 0 HA THR A 11 -11.645 2.333 -14.112 1.00 1.00 H new ATOM 0 HB THR A 11 -11.140 4.197 -13.017 1.00 1.00 H new ATOM 0 HG1 THR A 11 -9.336 5.514 -13.988 1.00 1.00 H new ATOM 0 HG21 THR A 11 -8.948 4.754 -11.905 1.00 1.00 H new ATOM 0 HG22 THR A 11 -9.480 3.101 -11.513 1.00 1.00 H new ATOM 0 HG23 THR A 11 -8.199 3.361 -12.721 1.00 1.00 H new ATOM 166 N GLY A 12 -9.023 2.778 -15.949 1.00 1.00 N ATOM 167 CA GLY A 12 -8.557 2.696 -17.365 1.00 1.00 C ATOM 168 C GLY A 12 -7.258 1.906 -17.359 1.00 1.00 C ATOM 169 O GLY A 12 -7.279 0.694 -17.372 1.00 1.00 O ATOM 0 H GLY A 12 -8.364 3.220 -15.308 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -9.304 2.206 -17.989 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.401 3.692 -17.778 1.00 1.00 H new ATOM 173 N LEU A 13 -6.173 2.628 -17.345 1.00 1.00 N ATOM 174 CA LEU A 13 -4.807 2.028 -17.330 1.00 1.00 C ATOM 175 C LEU A 13 -3.856 3.239 -17.332 1.00 1.00 C ATOM 176 O LEU A 13 -3.202 3.534 -18.314 1.00 1.00 O ATOM 177 CB LEU A 13 -4.610 1.126 -18.597 1.00 1.00 C ATOM 178 CG LEU A 13 -4.498 -0.360 -18.149 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.980 -1.283 -19.286 1.00 1.00 C ATOM 180 CD2 LEU A 13 -3.028 -0.698 -17.811 1.00 1.00 C ATOM 0 H LEU A 13 -6.177 3.648 -17.343 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.626 1.384 -16.469 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -5.449 1.250 -19.282 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.711 1.425 -19.136 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.118 -0.511 -17.265 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.900 -2.323 -18.969 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -6.019 -1.055 -19.524 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -4.362 -1.125 -20.170 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.957 -1.740 -17.498 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -2.407 -0.541 -18.693 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.683 -0.052 -17.004 1.00 1.00 H new ATOM 192 N PRO A 14 -3.809 3.941 -16.223 1.00 1.00 N ATOM 193 CA PRO A 14 -2.889 5.092 -16.008 1.00 1.00 C ATOM 194 C PRO A 14 -3.116 6.205 -17.042 1.00 1.00 C ATOM 195 O PRO A 14 -3.862 7.133 -16.805 1.00 1.00 O ATOM 196 CB PRO A 14 -3.126 5.619 -14.583 1.00 1.00 C ATOM 197 CG PRO A 14 -3.848 4.450 -13.879 1.00 1.00 C ATOM 198 CD PRO A 14 -4.636 3.745 -14.994 1.00 1.00 C ATOM 0 HA PRO A 14 -1.857 4.762 -16.130 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.188 5.868 -14.087 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.735 6.523 -14.586 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -3.136 3.772 -13.408 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.512 4.811 -13.093 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.774 2.686 -14.774 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.629 4.178 -15.112 1.00 1.00 H new ATOM 206 N ALA A 15 -2.464 6.089 -18.167 1.00 1.00 N ATOM 207 CA ALA A 15 -2.603 7.114 -19.252 1.00 1.00 C ATOM 208 C ALA A 15 -3.528 6.700 -20.410 1.00 1.00 C ATOM 209 O ALA A 15 -3.926 7.542 -21.193 1.00 1.00 O ATOM 210 CB ALA A 15 -1.208 7.416 -19.795 1.00 1.00 C ATOM 0 H ALA A 15 -1.832 5.319 -18.387 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.073 7.990 -18.806 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.279 8.161 -20.588 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.580 7.801 -18.991 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.767 6.502 -20.194 1.00 1.00 H new ATOM 216 N LEU A 16 -3.843 5.428 -20.496 1.00 1.00 N ATOM 217 CA LEU A 16 -4.736 4.929 -21.600 1.00 1.00 C ATOM 218 C LEU A 16 -5.898 5.859 -21.974 1.00 1.00 C ATOM 219 O LEU A 16 -6.239 6.020 -23.134 1.00 1.00 O ATOM 220 CB LEU A 16 -5.262 3.562 -21.175 1.00 1.00 C ATOM 221 CG LEU A 16 -4.336 2.440 -21.723 1.00 1.00 C ATOM 222 CD1 LEU A 16 -4.585 2.196 -23.231 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.819 2.700 -21.485 1.00 1.00 C ATOM 0 H LEU A 16 -3.520 4.709 -19.848 1.00 1.00 H new ATOM 0 HA LEU A 16 -4.135 4.880 -22.508 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -5.312 3.505 -20.088 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -6.276 3.422 -21.548 1.00 1.00 H new ATOM 0 HG LEU A 16 -4.601 1.550 -21.152 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -3.923 1.406 -23.586 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -5.622 1.897 -23.385 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -4.386 3.113 -23.786 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -2.239 1.873 -21.895 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -2.527 3.627 -21.978 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.627 2.782 -20.415 1.00 1.00 H new ATOM 235 N ILE A 17 -6.477 6.440 -20.963 1.00 1.00 N ATOM 236 CA ILE A 17 -7.624 7.384 -21.155 1.00 1.00 C ATOM 237 C ILE A 17 -7.281 8.472 -22.197 1.00 1.00 C ATOM 238 O ILE A 17 -8.129 8.891 -22.958 1.00 1.00 O ATOM 239 CB ILE A 17 -7.986 8.071 -19.799 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.712 7.129 -18.587 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.483 8.428 -19.809 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.236 7.268 -18.165 1.00 1.00 C ATOM 0 H ILE A 17 -6.202 6.301 -19.991 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.475 6.806 -21.517 1.00 1.00 H new ATOM 0 HB ILE A 17 -7.366 8.961 -19.693 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -8.367 7.387 -17.755 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.930 6.096 -18.857 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.749 8.908 -18.867 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -9.689 9.109 -20.635 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -10.073 7.520 -19.932 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -6.037 6.612 -17.318 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.591 6.990 -18.999 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.035 8.301 -17.880 1.00 1.00 H new ATOM 254 N SER A 18 -6.047 8.902 -22.213 1.00 1.00 N ATOM 255 CA SER A 18 -5.609 9.960 -23.187 1.00 1.00 C ATOM 256 C SER A 18 -4.876 9.305 -24.373 1.00 1.00 C ATOM 257 O SER A 18 -4.337 9.973 -25.233 1.00 1.00 O ATOM 258 CB SER A 18 -4.664 10.950 -22.470 1.00 1.00 C ATOM 259 OG SER A 18 -5.476 12.094 -22.199 1.00 1.00 O ATOM 0 H SER A 18 -5.313 8.566 -21.589 1.00 1.00 H new ATOM 0 HA SER A 18 -6.481 10.495 -23.562 1.00 1.00 H new ATOM 0 HB2 SER A 18 -4.264 10.521 -21.551 1.00 1.00 H new ATOM 0 HB3 SER A 18 -3.811 11.209 -23.098 1.00 1.00 H new ATOM 0 HG SER A 18 -4.993 12.704 -21.603 1.00 1.00 H new ATOM 265 N TRP A 19 -4.885 8.003 -24.363 1.00 1.00 N ATOM 266 CA TRP A 19 -4.226 7.188 -25.429 1.00 1.00 C ATOM 267 C TRP A 19 -5.277 6.649 -26.402 1.00 1.00 C ATOM 268 O TRP A 19 -5.294 6.982 -27.571 1.00 1.00 O ATOM 269 CB TRP A 19 -3.435 6.014 -24.742 1.00 1.00 C ATOM 270 CG TRP A 19 -2.060 5.687 -25.383 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.858 5.596 -24.712 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.746 5.413 -26.697 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.146 5.291 -25.503 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.363 5.176 -26.704 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.458 5.332 -27.894 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.290 4.864 -27.895 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.806 5.019 -29.081 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.434 4.786 -29.082 1.00 1.00 C ATOM 0 H TRP A 19 -5.337 7.448 -23.636 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.531 7.803 -26.000 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.279 6.266 -23.693 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -4.053 5.116 -24.766 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.753 5.758 -23.649 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.123 5.169 -25.236 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.523 5.514 -27.898 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.355 4.683 -27.897 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.365 4.957 -30.003 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.071 4.544 -30.006 1.00 1.00 H new ATOM 289 N ILE A 20 -6.153 5.829 -25.880 1.00 1.00 N ATOM 290 CA ILE A 20 -7.204 5.239 -26.723 1.00 1.00 C ATOM 291 C ILE A 20 -8.433 6.133 -26.721 1.00 1.00 C ATOM 292 O ILE A 20 -8.990 6.365 -27.769 1.00 1.00 O ATOM 293 CB ILE A 20 -7.497 3.830 -26.144 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.761 2.741 -26.968 1.00 1.00 C ATOM 295 CG2 ILE A 20 -9.005 3.565 -26.177 1.00 1.00 C ATOM 296 CD1 ILE A 20 -5.232 2.846 -26.744 1.00 1.00 C ATOM 0 H ILE A 20 -6.175 5.549 -24.899 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.893 5.150 -27.764 1.00 1.00 H new ATOM 0 HB ILE A 20 -7.140 3.793 -25.115 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -7.112 1.752 -26.674 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.990 2.859 -28.027 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -9.209 2.575 -25.770 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.520 4.317 -25.579 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.361 3.615 -27.206 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -4.725 2.077 -27.327 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -4.885 3.829 -27.061 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -5.009 2.706 -25.686 1.00 1.00 H new ATOM 308 N LYS A 21 -8.850 6.626 -25.584 1.00 1.00 N ATOM 309 CA LYS A 21 -10.062 7.492 -25.628 1.00 1.00 C ATOM 310 C LYS A 21 -9.729 8.747 -26.412 1.00 1.00 C ATOM 311 O LYS A 21 -10.604 9.322 -27.030 1.00 1.00 O ATOM 312 CB LYS A 21 -10.500 7.846 -24.192 1.00 1.00 C ATOM 313 CG LYS A 21 -12.001 7.525 -24.060 1.00 1.00 C ATOM 314 CD LYS A 21 -12.413 7.597 -22.570 1.00 1.00 C ATOM 315 CE LYS A 21 -13.944 7.429 -22.461 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.597 8.757 -22.280 1.00 1.00 N ATOM 0 H LYS A 21 -8.427 6.476 -24.668 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.885 6.969 -26.115 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.923 7.274 -23.465 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -10.316 8.901 -23.986 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.588 8.232 -24.646 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -12.208 6.532 -24.458 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -11.908 6.816 -22.002 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.108 8.551 -22.141 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -14.329 6.946 -23.359 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.187 6.779 -21.620 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.252 8.715 -21.474 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -13.871 9.479 -22.099 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -15.124 9.005 -23.142 1.00 1.00 H new ATOM 330 N ARG A 22 -8.478 9.127 -26.386 1.00 1.00 N ATOM 331 CA ARG A 22 -8.112 10.353 -27.144 1.00 1.00 C ATOM 332 C ARG A 22 -8.119 10.012 -28.646 1.00 1.00 C ATOM 333 O ARG A 22 -8.370 10.863 -29.473 1.00 1.00 O ATOM 334 CB ARG A 22 -6.716 10.804 -26.650 1.00 1.00 C ATOM 335 CG ARG A 22 -6.586 12.330 -26.881 1.00 1.00 C ATOM 336 CD ARG A 22 -5.150 12.839 -26.609 1.00 1.00 C ATOM 337 NE ARG A 22 -5.262 14.130 -25.854 1.00 1.00 N ATOM 338 CZ ARG A 22 -4.421 14.423 -24.911 1.00 1.00 C ATOM 339 NH1 ARG A 22 -4.558 13.852 -23.754 1.00 1.00 N ATOM 340 NH2 ARG A 22 -3.485 15.278 -25.195 1.00 1.00 N ATOM 0 H ARG A 22 -7.719 8.659 -25.890 1.00 1.00 H new ATOM 0 HA ARG A 22 -8.817 11.169 -26.986 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -6.593 10.569 -25.593 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -5.933 10.271 -27.188 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.866 12.566 -27.908 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.286 12.856 -26.231 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -4.587 12.106 -26.032 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -4.613 12.988 -27.546 1.00 1.00 H new ATOM 0 HE ARG A 22 -6.009 14.786 -26.085 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -5.316 13.187 -23.600 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -3.908 14.068 -22.998 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -3.435 15.688 -26.128 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -2.801 15.539 -24.485 1.00 1.00 H new ATOM 354 N LYS A 23 -7.848 8.769 -28.949 1.00 1.00 N ATOM 355 CA LYS A 23 -7.820 8.303 -30.371 1.00 1.00 C ATOM 356 C LYS A 23 -9.190 7.776 -30.840 1.00 1.00 C ATOM 357 O LYS A 23 -9.462 7.741 -32.030 1.00 1.00 O ATOM 358 CB LYS A 23 -6.746 7.184 -30.491 1.00 1.00 C ATOM 359 CG LYS A 23 -6.327 6.960 -31.981 1.00 1.00 C ATOM 360 CD LYS A 23 -6.582 5.484 -32.404 1.00 1.00 C ATOM 361 CE LYS A 23 -8.083 5.256 -32.643 1.00 1.00 C ATOM 362 NZ LYS A 23 -8.538 6.073 -33.815 1.00 1.00 N ATOM 0 H LYS A 23 -7.641 8.045 -28.261 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.575 9.149 -31.013 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -5.870 7.452 -29.900 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -7.137 6.255 -30.077 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -6.890 7.632 -32.628 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -5.272 7.204 -32.109 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -6.022 5.255 -33.311 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -6.222 4.808 -31.629 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -8.275 4.199 -32.828 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.649 5.532 -31.753 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -9.281 5.559 -34.329 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -8.915 6.982 -33.479 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -7.733 6.246 -34.451 1.00 1.00 H new ATOM 376 N ARG A 24 -10.017 7.367 -29.908 1.00 1.00 N ATOM 377 CA ARG A 24 -11.374 6.834 -30.266 1.00 1.00 C ATOM 378 C ARG A 24 -12.472 7.894 -30.160 1.00 1.00 C ATOM 379 O ARG A 24 -13.379 7.892 -30.967 1.00 1.00 O ATOM 380 CB ARG A 24 -11.725 5.636 -29.322 1.00 1.00 C ATOM 381 CG ARG A 24 -12.442 4.491 -30.123 1.00 1.00 C ATOM 382 CD ARG A 24 -13.870 4.244 -29.566 1.00 1.00 C ATOM 383 NE ARG A 24 -14.722 3.662 -30.660 1.00 1.00 N ATOM 384 CZ ARG A 24 -15.278 2.490 -30.522 1.00 1.00 C ATOM 385 NH1 ARG A 24 -16.333 2.406 -29.766 1.00 1.00 N ATOM 386 NH2 ARG A 24 -14.744 1.482 -31.145 1.00 1.00 N ATOM 0 H ARG A 24 -9.811 7.379 -28.909 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.331 6.511 -31.306 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.815 5.250 -28.862 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.370 5.980 -28.514 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -12.499 4.759 -31.178 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -11.857 3.574 -30.058 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -13.831 3.564 -28.715 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -14.302 5.178 -29.207 1.00 1.00 H new ATOM 0 HE ARG A 24 -14.867 4.190 -31.521 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -16.698 3.240 -29.305 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -16.795 1.506 -29.634 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -13.914 1.620 -31.721 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -15.155 0.553 -31.057 1.00 1.00 H new ATOM 400 N GLN A 25 -12.395 8.777 -29.200 1.00 1.00 N ATOM 401 CA GLN A 25 -13.465 9.816 -29.088 1.00 1.00 C ATOM 402 C GLN A 25 -12.901 11.096 -29.713 1.00 1.00 C ATOM 403 O GLN A 25 -12.667 12.089 -29.055 1.00 1.00 O ATOM 404 CB GLN A 25 -13.824 10.022 -27.586 1.00 1.00 C ATOM 405 CG GLN A 25 -14.704 8.838 -27.078 1.00 1.00 C ATOM 406 CD GLN A 25 -15.673 9.326 -25.991 1.00 1.00 C ATOM 407 OE1 GLN A 25 -15.468 9.121 -24.809 1.00 1.00 O ATOM 408 NE2 GLN A 25 -16.746 9.978 -26.325 1.00 1.00 N ATOM 0 H GLN A 25 -11.654 8.826 -28.501 1.00 1.00 H new ATOM 0 HA GLN A 25 -14.380 9.523 -29.604 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -12.912 10.089 -26.992 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -14.358 10.964 -27.457 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -15.264 8.409 -27.909 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -14.068 8.047 -26.680 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -16.944 10.165 -27.308 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -17.390 10.303 -25.604 1.00 1.00 H new ATOM 417 N GLN A 26 -12.702 10.998 -31.001 1.00 1.00 N ATOM 418 CA GLN A 26 -12.158 12.130 -31.814 1.00 1.00 C ATOM 419 C GLN A 26 -13.210 12.461 -32.889 1.00 1.00 C ATOM 420 O GLN A 26 -12.916 12.686 -34.044 1.00 1.00 O ATOM 421 CB GLN A 26 -10.807 11.668 -32.441 1.00 1.00 C ATOM 422 CG GLN A 26 -10.005 12.881 -33.004 1.00 1.00 C ATOM 423 CD GLN A 26 -8.872 13.279 -32.055 1.00 1.00 C ATOM 424 OE1 GLN A 26 -7.709 13.074 -32.327 1.00 1.00 O ATOM 425 NE2 GLN A 26 -9.145 13.854 -30.924 1.00 1.00 N ATOM 0 H GLN A 26 -12.900 10.155 -31.540 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.966 13.024 -31.220 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -10.211 11.152 -31.688 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -10.999 10.953 -33.241 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -9.593 12.627 -33.981 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -10.675 13.728 -33.151 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -10.115 14.040 -30.667 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -8.390 14.120 -30.292 1.00 1.00 H new HETATM 434 N NH2 A 27 -14.462 12.494 -32.549 1.00 1.00 N TER 437 NH2 A 27