USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -157:sc= -0.0147 (180deg=-0.261) USER MOD Single : A 12 HIS : no HD1:sc= -9.4! C(o=-9.4!,f=-20!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= 0.228 (180deg=0.13) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -14.780 1.775 -0.969 1.00 0.00 N ATOM 2 CA ARG A 1 -13.611 2.029 -1.794 1.00 0.00 C ATOM 3 C ARG A 1 -13.109 3.458 -1.579 1.00 0.00 C ATOM 4 O ARG A 1 -13.630 4.399 -2.177 1.00 0.00 O ATOM 5 CB ARG A 1 -13.928 1.823 -3.277 1.00 0.00 C ATOM 6 CG ARG A 1 -13.288 0.536 -3.800 1.00 0.00 C ATOM 7 CD ARG A 1 -14.246 -0.217 -4.724 1.00 0.00 C ATOM 8 NE ARG A 1 -13.707 -0.244 -6.102 1.00 0.00 N ATOM 9 CZ ARG A 1 -14.253 -0.939 -7.108 1.00 0.00 C ATOM 10 NH1 ARG A 1 -15.356 -1.670 -6.897 1.00 0.00 N ATOM 11 NH2 ARG A 1 -13.695 -0.905 -8.326 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.110 0.801 -1.125 1.00 0.00 H new ATOM 0 H2 ARG A 1 -14.531 1.900 0.033 1.00 0.00 H new ATOM 0 H3 ARG A 1 -15.536 2.442 -1.224 1.00 0.00 H new ATOM 0 HA ARG A 1 -12.837 1.321 -1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -15.008 1.780 -3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -13.564 2.674 -3.852 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -12.371 0.775 -4.338 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -13.009 -0.102 -2.962 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -14.389 -1.235 -4.361 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -15.224 0.264 -4.717 1.00 0.00 H new ATOM 0 HE ARG A 1 -12.867 0.301 -6.298 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -15.780 -1.697 -5.970 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -15.772 -2.199 -7.664 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -12.855 -0.350 -8.487 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -14.111 -1.434 -9.092 1.00 0.00 H new ATOM 22 N GLY A 2 -12.102 3.576 -0.725 1.00 0.00 N ATOM 23 CA GLY A 2 -11.525 4.876 -0.425 1.00 0.00 C ATOM 24 C GLY A 2 -11.732 5.242 1.047 1.00 0.00 C ATOM 25 O GLY A 2 -10.830 5.777 1.688 1.00 0.00 O ATOM 0 H GLY A 2 -11.672 2.794 -0.232 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -10.460 4.867 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -11.981 5.636 -1.060 1.00 0.00 H new ATOM 29 N LEU A 3 -12.923 4.935 1.538 1.00 0.00 N ATOM 30 CA LEU A 3 -13.260 5.224 2.921 1.00 0.00 C ATOM 31 C LEU A 3 -12.000 5.110 3.782 1.00 0.00 C ATOM 32 O LEU A 3 -11.620 4.013 4.189 1.00 0.00 O ATOM 33 CB LEU A 3 -14.408 4.331 3.391 1.00 0.00 C ATOM 34 CG LEU A 3 -15.782 5.002 3.486 1.00 0.00 C ATOM 35 CD1 LEU A 3 -16.850 4.002 3.935 1.00 0.00 C ATOM 36 CD2 LEU A 3 -15.730 6.231 4.395 1.00 0.00 C ATOM 0 H LEU A 3 -13.667 4.489 1.002 1.00 0.00 H new ATOM 0 HA LEU A 3 -13.623 6.247 3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.485 3.483 2.710 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -14.152 3.930 4.372 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.063 5.349 2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -17.816 4.504 3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -16.909 3.185 3.216 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.587 3.604 4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.718 6.689 4.445 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -15.418 5.931 5.395 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.017 6.951 3.993 1.00 0.00 H new ATOM 47 N ARG A 4 -11.387 6.257 4.034 1.00 0.00 N ATOM 48 CA ARG A 4 -10.178 6.298 4.840 1.00 0.00 C ATOM 49 C ARG A 4 -10.418 5.627 6.194 1.00 0.00 C ATOM 50 O ARG A 4 -10.811 6.287 7.156 1.00 0.00 O ATOM 51 CB ARG A 4 -9.717 7.739 5.066 1.00 0.00 C ATOM 52 CG ARG A 4 -9.350 8.412 3.743 1.00 0.00 C ATOM 53 CD ARG A 4 -8.108 7.766 3.125 1.00 0.00 C ATOM 54 NE ARG A 4 -7.115 8.808 2.776 1.00 0.00 N ATOM 55 CZ ARG A 4 -7.246 9.655 1.747 1.00 0.00 C ATOM 56 NH1 ARG A 4 -8.326 9.589 0.957 1.00 0.00 N ATOM 57 NH2 ARG A 4 -6.294 10.567 1.506 1.00 0.00 N ATOM 0 H ARG A 4 -11.704 7.165 3.695 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.400 5.760 4.299 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -10.508 8.304 5.558 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.856 7.748 5.734 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -10.187 8.337 3.049 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.168 9.474 3.909 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.670 7.056 3.826 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.386 7.204 2.233 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.279 8.885 3.356 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -9.049 8.893 1.139 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.425 10.235 0.173 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -5.471 10.616 2.106 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.393 11.213 0.722 1.00 0.00 H new ATOM 68 N ARG A 5 -10.174 4.325 6.224 1.00 0.00 N ATOM 69 CA ARG A 5 -10.359 3.559 7.444 1.00 0.00 C ATOM 70 C ARG A 5 -10.518 2.073 7.119 1.00 0.00 C ATOM 71 O ARG A 5 -11.061 1.312 7.918 1.00 0.00 O ATOM 72 CB ARG A 5 -11.592 4.038 8.215 1.00 0.00 C ATOM 73 CG ARG A 5 -12.815 4.111 7.300 1.00 0.00 C ATOM 74 CD ARG A 5 -14.022 4.690 8.044 1.00 0.00 C ATOM 75 NE ARG A 5 -15.275 4.133 7.486 1.00 0.00 N ATOM 76 CZ ARG A 5 -16.498 4.588 7.788 1.00 0.00 C ATOM 77 NH1 ARG A 5 -16.640 5.610 8.643 1.00 0.00 N ATOM 78 NH2 ARG A 5 -17.580 4.021 7.234 1.00 0.00 N ATOM 0 H ARG A 5 -9.850 3.782 5.424 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.475 3.707 8.064 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.793 3.360 9.044 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -11.397 5.020 8.647 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -12.588 4.729 6.431 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.056 3.115 6.928 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.952 4.456 9.106 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.027 5.776 7.957 1.00 0.00 H new ATOM 0 HE ARG A 5 -15.202 3.354 6.831 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -15.817 6.041 9.064 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.571 5.957 8.873 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.471 3.243 6.583 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -18.511 4.367 7.464 1.00 0.00 H new ATOM 89 N LEU A 6 -10.033 1.703 5.943 1.00 0.00 N ATOM 90 CA LEU A 6 -10.113 0.321 5.501 1.00 0.00 C ATOM 91 C LEU A 6 -9.048 -0.504 6.224 1.00 0.00 C ATOM 92 O LEU A 6 -9.100 -1.732 6.220 1.00 0.00 O ATOM 93 CB LEU A 6 -10.024 0.240 3.976 1.00 0.00 C ATOM 94 CG LEU A 6 -11.011 1.111 3.197 1.00 0.00 C ATOM 95 CD1 LEU A 6 -10.284 1.985 2.173 1.00 0.00 C ATOM 96 CD2 LEU A 6 -12.102 0.255 2.549 1.00 0.00 C ATOM 0 H LEU A 6 -9.583 2.337 5.282 1.00 0.00 H new ATOM 0 HA LEU A 6 -11.080 -0.107 5.764 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.013 0.515 3.676 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.173 -0.798 3.678 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.503 1.783 3.900 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.010 2.594 1.634 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.576 2.635 2.687 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.748 1.350 1.468 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.791 0.898 2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.645 -0.457 1.862 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.647 -0.286 3.322 1.00 0.00 H new ATOM 107 N GLY A 7 -8.106 0.205 6.830 1.00 0.00 N ATOM 108 CA GLY A 7 -7.029 -0.446 7.556 1.00 0.00 C ATOM 109 C GLY A 7 -5.752 -0.497 6.715 1.00 0.00 C ATOM 110 O GLY A 7 -4.678 -0.129 7.189 1.00 0.00 O ATOM 0 H GLY A 7 -8.067 1.224 6.833 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.836 0.091 8.485 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.329 -1.458 7.829 1.00 0.00 H new ATOM 114 N ARG A 8 -5.910 -0.956 5.483 1.00 0.00 N ATOM 115 CA ARG A 8 -4.783 -1.059 4.572 1.00 0.00 C ATOM 116 C ARG A 8 -5.014 -0.181 3.341 1.00 0.00 C ATOM 117 O ARG A 8 -5.065 -0.681 2.219 1.00 0.00 O ATOM 118 CB ARG A 8 -4.565 -2.506 4.125 1.00 0.00 C ATOM 119 CG ARG A 8 -3.081 -2.872 4.162 1.00 0.00 C ATOM 120 CD ARG A 8 -2.684 -3.420 5.534 1.00 0.00 C ATOM 121 NE ARG A 8 -2.382 -4.865 5.435 1.00 0.00 N ATOM 122 CZ ARG A 8 -3.278 -5.837 5.656 1.00 0.00 C ATOM 123 NH1 ARG A 8 -4.536 -5.522 5.991 1.00 0.00 N ATOM 124 NH2 ARG A 8 -2.915 -7.122 5.545 1.00 0.00 N ATOM 0 H ARG A 8 -6.802 -1.261 5.094 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.895 -0.718 5.104 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.126 -3.179 4.773 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.952 -2.641 3.115 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.867 -3.615 3.394 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.480 -1.992 3.930 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.813 -2.883 5.911 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.492 -3.257 6.247 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.432 -5.139 5.183 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.811 -4.544 6.078 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -5.219 -6.261 6.159 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.956 -7.361 5.292 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.597 -7.861 5.713 1.00 0.00 H new ATOM 135 N LYS A 9 -5.146 1.113 3.590 1.00 0.00 N ATOM 136 CA LYS A 9 -5.371 2.064 2.516 1.00 0.00 C ATOM 137 C LYS A 9 -4.227 3.078 2.491 1.00 0.00 C ATOM 138 O LYS A 9 -3.605 3.292 1.452 1.00 0.00 O ATOM 139 CB LYS A 9 -6.755 2.703 2.646 1.00 0.00 C ATOM 140 CG LYS A 9 -7.109 3.504 1.393 1.00 0.00 C ATOM 141 CD LYS A 9 -7.524 2.579 0.248 1.00 0.00 C ATOM 142 CE LYS A 9 -6.374 2.381 -0.742 1.00 0.00 C ATOM 143 NZ LYS A 9 -6.116 0.940 -0.957 1.00 0.00 N ATOM 0 H LYS A 9 -5.101 1.526 4.522 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.369 1.556 1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.503 1.928 2.810 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.777 3.357 3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.920 4.197 1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.252 4.105 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.833 1.614 0.649 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.386 3.000 -0.270 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.618 2.858 -1.691 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.474 2.865 -0.364 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.140 0.808 -1.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.248 0.426 -0.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.779 0.571 -1.669 1.00 0.00 H new ATOM 153 N ILE A 10 -3.981 3.675 3.648 1.00 0.00 N ATOM 154 CA ILE A 10 -2.921 4.661 3.771 1.00 0.00 C ATOM 155 C ILE A 10 -1.626 4.087 3.194 1.00 0.00 C ATOM 156 O ILE A 10 -1.024 4.680 2.300 1.00 0.00 O ATOM 157 CB ILE A 10 -2.792 5.131 5.222 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.132 5.646 5.751 1.00 0.00 C ATOM 159 CG2 ILE A 10 -1.680 6.172 5.365 1.00 0.00 C ATOM 160 CD1 ILE A 10 -4.125 5.722 7.280 1.00 0.00 C ATOM 0 H ILE A 10 -4.498 3.495 4.509 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.161 5.552 3.191 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.511 4.275 5.835 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.336 6.633 5.335 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.935 4.988 5.420 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.610 6.489 6.406 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.731 5.736 5.054 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.906 7.034 4.738 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.089 6.091 7.630 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.945 4.729 7.693 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.336 6.400 7.607 1.00 0.00 H new ATOM 171 N ALA A 11 -1.236 2.939 3.730 1.00 0.00 N ATOM 172 CA ALA A 11 -0.022 2.279 3.278 1.00 0.00 C ATOM 173 C ALA A 11 -0.133 0.776 3.551 1.00 0.00 C ATOM 174 O ALA A 11 -1.069 0.330 4.214 1.00 0.00 O ATOM 175 CB ALA A 11 1.189 2.908 3.969 1.00 0.00 C ATOM 0 H ALA A 11 -1.738 2.450 4.471 1.00 0.00 H new ATOM 0 HA ALA A 11 0.110 2.412 2.204 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.099 2.413 3.630 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.239 3.968 3.722 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.093 2.791 5.049 1.00 0.00 H new ATOM 181 N HIS A 12 0.833 0.038 3.027 1.00 0.00 N ATOM 182 CA HIS A 12 0.857 -1.402 3.205 1.00 0.00 C ATOM 183 C HIS A 12 2.281 -1.923 3.002 1.00 0.00 C ATOM 184 O HIS A 12 2.727 -2.814 3.723 1.00 0.00 O ATOM 185 CB HIS A 12 -0.159 -2.081 2.282 1.00 0.00 C ATOM 186 CG HIS A 12 0.411 -2.505 0.950 1.00 0.00 C ATOM 187 ND1 HIS A 12 1.711 -2.229 0.569 1.00 0.00 N ATOM 188 CD2 HIS A 12 -0.158 -3.187 -0.086 1.00 0.00 C ATOM 189 CE1 HIS A 12 1.907 -2.728 -0.644 1.00 0.00 C ATOM 190 NE2 HIS A 12 0.746 -3.320 -1.047 1.00 0.00 N ATOM 0 H HIS A 12 1.607 0.412 2.478 1.00 0.00 H new ATOM 0 HA HIS A 12 0.559 -1.649 4.224 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.565 -2.957 2.787 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.991 -1.398 2.109 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.173 -3.556 -0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.824 -2.675 -1.212 1.00 0.00 H new ATOM 0 HE2 HIS A 12 0.598 -3.788 -1.941 1.00 0.00 H new ATOM 197 N GLY A 13 2.955 -1.343 2.020 1.00 0.00 N ATOM 198 CA GLY A 13 4.319 -1.737 1.714 1.00 0.00 C ATOM 199 C GLY A 13 5.307 -1.081 2.679 1.00 0.00 C ATOM 200 O GLY A 13 6.442 -1.535 2.815 1.00 0.00 O ATOM 0 H GLY A 13 2.581 -0.603 1.426 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.411 -2.821 1.775 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.562 -1.454 0.690 1.00 0.00 H new ATOM 204 N VAL A 14 4.842 -0.021 3.325 1.00 0.00 N ATOM 205 CA VAL A 14 5.673 0.702 4.274 1.00 0.00 C ATOM 206 C VAL A 14 5.996 -0.209 5.459 1.00 0.00 C ATOM 207 O VAL A 14 7.088 -0.139 6.021 1.00 0.00 O ATOM 208 CB VAL A 14 4.979 2.001 4.691 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.950 1.743 5.792 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.001 3.051 5.129 1.00 0.00 C ATOM 0 H VAL A 14 3.901 0.354 3.210 1.00 0.00 H new ATOM 0 HA VAL A 14 6.620 0.986 3.815 1.00 0.00 H new ATOM 0 HB VAL A 14 4.448 2.392 3.823 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.471 2.682 6.070 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.196 1.045 5.429 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.448 1.318 6.663 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.482 3.964 5.420 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.572 2.672 5.977 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.678 3.266 4.303 1.00 0.00 H new ATOM 220 N LYS A 15 5.029 -1.045 5.805 1.00 0.00 N ATOM 221 CA LYS A 15 5.197 -1.969 6.914 1.00 0.00 C ATOM 222 C LYS A 15 6.348 -2.927 6.602 1.00 0.00 C ATOM 223 O LYS A 15 6.945 -3.504 7.510 1.00 0.00 O ATOM 224 CB LYS A 15 3.878 -2.677 7.229 1.00 0.00 C ATOM 225 CG LYS A 15 3.347 -2.262 8.602 1.00 0.00 C ATOM 226 CD LYS A 15 2.638 -3.429 9.291 1.00 0.00 C ATOM 227 CE LYS A 15 3.561 -4.111 10.304 1.00 0.00 C ATOM 228 NZ LYS A 15 2.872 -5.253 10.946 1.00 0.00 N ATOM 0 H LYS A 15 4.125 -1.102 5.336 1.00 0.00 H new ATOM 0 HA LYS A 15 5.466 -1.429 7.822 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.141 -2.438 6.463 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.026 -3.757 7.203 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.171 -1.914 9.225 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.656 -1.426 8.491 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.742 -3.068 9.796 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.313 -4.154 8.544 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.465 -4.458 9.805 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.872 -3.393 11.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.512 -5.704 11.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.022 -4.913 11.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.597 -5.945 10.220 1.00 0.00 H new ATOM 238 N LYS A 16 6.627 -3.067 5.314 1.00 0.00 N ATOM 239 CA LYS A 16 7.697 -3.946 4.871 1.00 0.00 C ATOM 240 C LYS A 16 8.868 -3.101 4.367 1.00 0.00 C ATOM 241 O LYS A 16 10.027 -3.418 4.632 1.00 0.00 O ATOM 242 CB LYS A 16 7.174 -4.950 3.842 1.00 0.00 C ATOM 243 CG LYS A 16 5.810 -4.520 3.300 1.00 0.00 C ATOM 244 CD LYS A 16 4.751 -4.536 4.403 1.00 0.00 C ATOM 245 CE LYS A 16 3.502 -5.299 3.955 1.00 0.00 C ATOM 246 NZ LYS A 16 2.471 -5.273 5.016 1.00 0.00 N ATOM 0 H LYS A 16 6.131 -2.587 4.563 1.00 0.00 H new ATOM 0 HA LYS A 16 8.069 -4.543 5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 16 7.885 -5.037 3.020 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.093 -5.936 4.299 1.00 0.00 H new ATOM 0 HG2 LYS A 16 5.883 -3.519 2.876 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.509 -5.187 2.492 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.162 -4.999 5.300 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.481 -3.514 4.668 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.105 -4.854 3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 16 3.764 -6.330 3.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.737 -5.979 4.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.910 -5.494 5.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.040 -4.328 5.058 1.00 0.00 H new ATOM 256 N TYR A 17 8.526 -2.041 3.649 1.00 0.00 N ATOM 257 CA TYR A 17 9.535 -1.149 3.103 1.00 0.00 C ATOM 258 C TYR A 17 10.000 -0.141 4.157 1.00 0.00 C ATOM 259 O TYR A 17 11.099 -0.262 4.695 1.00 0.00 O ATOM 260 CB TYR A 17 8.858 -0.398 1.958 1.00 0.00 C ATOM 261 CG TYR A 17 8.923 -1.123 0.612 1.00 0.00 C ATOM 262 CD1 TYR A 17 8.591 -2.460 0.533 1.00 0.00 C ATOM 263 CD2 TYR A 17 9.316 -0.440 -0.522 1.00 0.00 C ATOM 264 CE1 TYR A 17 8.654 -3.144 -0.734 1.00 0.00 C ATOM 265 CE2 TYR A 17 9.378 -1.124 -1.788 1.00 0.00 C ATOM 266 CZ TYR A 17 9.043 -2.441 -1.831 1.00 0.00 C ATOM 267 OH TYR A 17 9.102 -3.087 -3.027 1.00 0.00 O ATOM 0 H TYR A 17 7.564 -1.780 3.433 1.00 0.00 H new ATOM 0 HA TYR A 17 10.409 -1.711 2.773 1.00 0.00 H new ATOM 0 HB2 TYR A 17 7.813 -0.228 2.217 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.324 0.582 1.854 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.284 -2.994 1.420 1.00 0.00 H new ATOM 0 HD2 TYR A 17 9.577 0.606 -0.460 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.398 -4.190 -0.810 1.00 0.00 H new ATOM 0 HE2 TYR A 17 9.684 -0.603 -2.683 1.00 0.00 H new ATOM 0 HH TYR A 17 9.394 -2.461 -3.723 1.00 0.00 H new ATOM 276 N GLY A 18 9.139 0.832 4.418 1.00 0.00 N ATOM 277 CA GLY A 18 9.448 1.862 5.396 1.00 0.00 C ATOM 278 C GLY A 18 9.513 3.242 4.737 1.00 0.00 C ATOM 279 O GLY A 18 9.066 4.232 5.315 1.00 0.00 O ATOM 0 H GLY A 18 8.228 0.929 3.970 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.690 1.864 6.179 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.401 1.639 5.876 1.00 0.00 H new ATOM 283 N PRO A 19 10.088 3.264 3.505 1.00 0.00 N ATOM 284 CA PRO A 19 10.219 4.506 2.761 1.00 0.00 C ATOM 285 C PRO A 19 8.871 4.939 2.180 1.00 0.00 C ATOM 286 O PRO A 19 8.626 6.130 1.994 1.00 0.00 O ATOM 287 CB PRO A 19 11.262 4.219 1.696 1.00 0.00 C ATOM 288 CG PRO A 19 11.337 2.705 1.583 1.00 0.00 C ATOM 289 CD PRO A 19 10.628 2.111 2.789 1.00 0.00 C ATOM 0 HA PRO A 19 10.531 5.342 3.387 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.981 4.668 0.743 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.229 4.638 1.973 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.867 2.368 0.659 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.376 2.376 1.551 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.836 1.426 2.486 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.317 1.544 3.414 1.00 0.00 H new ATOM 294 N THR A 20 8.035 3.949 1.906 1.00 0.00 N ATOM 295 CA THR A 20 6.721 4.213 1.348 1.00 0.00 C ATOM 296 C THR A 20 5.868 5.007 2.341 1.00 0.00 C ATOM 297 O THR A 20 4.826 4.530 2.789 1.00 0.00 O ATOM 298 CB THR A 20 6.098 2.874 0.949 1.00 0.00 C ATOM 299 OG1 THR A 20 6.362 2.770 -0.448 1.00 0.00 O ATOM 300 CG2 THR A 20 4.570 2.886 1.039 1.00 0.00 C ATOM 0 H THR A 20 8.243 2.962 2.060 1.00 0.00 H new ATOM 0 HA THR A 20 6.790 4.835 0.456 1.00 0.00 H new ATOM 0 HB THR A 20 6.492 2.086 1.591 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.993 1.928 -0.789 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.181 1.911 0.745 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.268 3.104 2.063 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.172 3.652 0.373 1.00 0.00 H new ATOM 308 N VAL A 21 6.344 6.202 2.656 1.00 0.00 N ATOM 309 CA VAL A 21 5.639 7.066 3.588 1.00 0.00 C ATOM 310 C VAL A 21 4.132 6.921 3.371 1.00 0.00 C ATOM 311 O VAL A 21 3.688 6.580 2.275 1.00 0.00 O ATOM 312 CB VAL A 21 6.129 8.509 3.438 1.00 0.00 C ATOM 313 CG1 VAL A 21 6.900 8.692 2.128 1.00 0.00 C ATOM 314 CG2 VAL A 21 4.964 9.496 3.531 1.00 0.00 C ATOM 0 H VAL A 21 7.209 6.593 2.283 1.00 0.00 H new ATOM 0 HA VAL A 21 5.849 6.771 4.616 1.00 0.00 H new ATOM 0 HB VAL A 21 6.812 8.719 4.261 1.00 0.00 H new ATOM 0 HG11 VAL A 21 7.237 9.725 2.046 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.763 8.027 2.118 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.249 8.454 1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.339 10.513 3.421 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.246 9.287 2.738 1.00 0.00 H new ATOM 0 HG23 VAL A 21 4.475 9.392 4.500 1.00 0.00 H new ATOM 324 N LEU A 22 3.386 7.187 4.432 1.00 0.00 N ATOM 325 CA LEU A 22 1.936 7.092 4.372 1.00 0.00 C ATOM 326 C LEU A 22 1.392 6.765 5.764 1.00 0.00 C ATOM 327 O LEU A 22 0.779 7.613 6.409 1.00 0.00 O ATOM 328 CB LEU A 22 1.511 6.091 3.295 1.00 0.00 C ATOM 329 CG LEU A 22 0.924 6.693 2.015 1.00 0.00 C ATOM 330 CD1 LEU A 22 -0.527 7.129 2.232 1.00 0.00 C ATOM 331 CD2 LEU A 22 1.796 7.838 1.498 1.00 0.00 C ATOM 0 H LEU A 22 3.758 7.469 5.339 1.00 0.00 H new ATOM 0 HA LEU A 22 1.503 8.048 4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.378 5.488 3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.773 5.414 3.726 1.00 0.00 H new ATOM 0 HG LEU A 22 0.917 5.922 1.245 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.921 7.553 1.309 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.127 6.266 2.520 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.567 7.879 3.022 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.357 8.248 0.588 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.857 8.619 2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.797 7.464 1.281 1.00 0.00 H new ATOM 342 N ARG A 23 1.637 5.532 6.185 1.00 0.00 N ATOM 343 CA ARG A 23 1.180 5.083 7.489 1.00 0.00 C ATOM 344 C ARG A 23 2.237 5.382 8.555 1.00 0.00 C ATOM 345 O ARG A 23 2.069 5.022 9.718 1.00 0.00 O ATOM 346 CB ARG A 23 0.884 3.582 7.482 1.00 0.00 C ATOM 347 CG ARG A 23 -0.336 3.269 6.612 1.00 0.00 C ATOM 348 CD ARG A 23 -1.546 2.908 7.476 1.00 0.00 C ATOM 349 NE ARG A 23 -1.191 1.829 8.422 1.00 0.00 N ATOM 350 CZ ARG A 23 -2.072 1.209 9.220 1.00 0.00 C ATOM 351 NH1 ARG A 23 -3.365 1.560 9.190 1.00 0.00 N ATOM 352 NH2 ARG A 23 -1.660 0.239 10.047 1.00 0.00 N ATOM 0 H ARG A 23 2.146 4.831 5.646 1.00 0.00 H new ATOM 0 HA ARG A 23 0.262 5.622 7.722 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.751 3.038 7.108 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.707 3.238 8.501 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -0.574 4.131 5.989 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.105 2.443 5.939 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -1.886 3.786 8.025 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.373 2.589 6.842 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.215 1.538 8.471 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -3.678 2.299 8.560 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.036 1.089 9.797 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -0.676 -0.028 10.070 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.330 -0.233 10.654 1.00 0.00 H new ATOM 363 N ILE A 24 3.303 6.037 8.117 1.00 0.00 N ATOM 364 CA ILE A 24 4.386 6.388 9.019 1.00 0.00 C ATOM 365 C ILE A 24 4.573 7.907 9.017 1.00 0.00 C ATOM 366 O ILE A 24 4.638 8.530 10.077 1.00 0.00 O ATOM 367 CB ILE A 24 5.654 5.612 8.661 1.00 0.00 C ATOM 368 CG1 ILE A 24 5.801 5.470 7.144 1.00 0.00 C ATOM 369 CG2 ILE A 24 5.686 4.256 9.369 1.00 0.00 C ATOM 370 CD1 ILE A 24 7.275 5.429 6.738 1.00 0.00 C ATOM 0 H ILE A 24 3.439 6.333 7.150 1.00 0.00 H new ATOM 0 HA ILE A 24 4.141 6.098 10.041 1.00 0.00 H new ATOM 0 HB ILE A 24 6.513 6.181 9.016 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.303 4.560 6.810 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.306 6.305 6.647 1.00 0.00 H new ATOM 0 HG21 ILE A 24 6.598 3.725 9.097 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.663 4.408 10.448 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.820 3.667 9.067 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.352 5.328 5.655 1.00 0.00 H new ATOM 0 HD12 ILE A 24 7.765 6.351 7.052 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.761 4.579 7.217 1.00 0.00 H new ATOM 381 N ILE A 25 4.657 8.459 7.816 1.00 0.00 N ATOM 382 CA ILE A 25 4.835 9.892 7.661 1.00 0.00 C ATOM 383 C ILE A 25 3.510 10.524 7.228 1.00 0.00 C ATOM 384 O ILE A 25 3.210 11.660 7.595 1.00 0.00 O ATOM 385 CB ILE A 25 5.996 10.189 6.711 1.00 0.00 C ATOM 386 CG1 ILE A 25 6.833 8.932 6.458 1.00 0.00 C ATOM 387 CG2 ILE A 25 6.849 11.349 7.231 1.00 0.00 C ATOM 388 CD1 ILE A 25 8.183 9.288 5.835 1.00 0.00 C ATOM 0 H ILE A 25 4.605 7.939 6.940 1.00 0.00 H new ATOM 0 HA ILE A 25 5.109 10.345 8.614 1.00 0.00 H new ATOM 0 HB ILE A 25 5.581 10.499 5.752 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.991 8.401 7.397 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.290 8.257 5.797 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.667 11.539 6.536 1.00 0.00 H new ATOM 0 HG22 ILE A 25 6.232 12.243 7.318 1.00 0.00 H new ATOM 0 HG23 ILE A 25 7.256 11.092 8.209 1.00 0.00 H new ATOM 0 HD11 ILE A 25 8.757 8.377 5.666 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.022 9.797 4.885 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.733 9.944 6.510 1.00 0.00 H new ATOM 399 N ARG A 26 2.752 9.760 6.455 1.00 0.00 N ATOM 400 CA ARG A 26 1.468 10.231 5.969 1.00 0.00 C ATOM 401 C ARG A 26 1.575 11.683 5.499 1.00 0.00 C ATOM 402 O ARG A 26 0.565 12.368 5.351 1.00 0.00 O ATOM 403 CB ARG A 26 0.396 10.131 7.056 1.00 0.00 C ATOM 404 CG ARG A 26 0.906 9.332 8.257 1.00 0.00 C ATOM 405 CD ARG A 26 -0.148 8.331 8.736 1.00 0.00 C ATOM 406 NE ARG A 26 -0.964 8.933 9.813 1.00 0.00 N ATOM 407 CZ ARG A 26 -0.474 9.320 11.001 1.00 0.00 C ATOM 408 NH1 ARG A 26 0.830 9.167 11.269 1.00 0.00 N ATOM 409 NH2 ARG A 26 -1.289 9.856 11.919 1.00 0.00 N ATOM 0 H ARG A 26 3.003 8.818 6.154 1.00 0.00 H new ATOM 0 HA ARG A 26 1.180 9.596 5.131 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.104 11.131 7.377 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.496 9.654 6.650 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.819 8.802 7.985 1.00 0.00 H new ATOM 0 HG3 ARG A 26 1.162 10.013 9.069 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -0.788 8.038 7.904 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.337 7.425 9.099 1.00 0.00 H new ATOM 0 HE ARG A 26 -1.961 9.062 9.642 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.450 8.757 10.570 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.203 9.461 12.172 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.282 9.970 11.715 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -0.917 10.150 12.822 1.00 0.00 H new ATOM 420 N ILE A 27 2.811 12.111 5.281 1.00 0.00 N ATOM 421 CA ILE A 27 3.064 13.469 4.832 1.00 0.00 C ATOM 422 C ILE A 27 3.795 13.430 3.489 1.00 0.00 C ATOM 423 O ILE A 27 3.359 14.054 2.522 1.00 0.00 O ATOM 424 CB ILE A 27 3.806 14.260 5.913 1.00 0.00 C ATOM 425 CG1 ILE A 27 3.047 14.219 7.240 1.00 0.00 C ATOM 426 CG2 ILE A 27 4.078 15.693 5.452 1.00 0.00 C ATOM 427 CD1 ILE A 27 3.963 13.775 8.383 1.00 0.00 C ATOM 0 H ILE A 27 3.647 11.541 5.407 1.00 0.00 H new ATOM 0 HA ILE A 27 2.125 13.998 4.669 1.00 0.00 H new ATOM 0 HB ILE A 27 4.773 13.786 6.081 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.638 15.205 7.459 1.00 0.00 H new ATOM 0 HG13 ILE A 27 2.203 13.534 7.159 1.00 0.00 H new ATOM 0 HG21 ILE A 27 4.606 16.234 6.237 1.00 0.00 H new ATOM 0 HG22 ILE A 27 4.689 15.675 4.550 1.00 0.00 H new ATOM 0 HG23 ILE A 27 3.133 16.193 5.240 1.00 0.00 H new ATOM 0 HD11 ILE A 27 3.398 13.755 9.315 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.351 12.779 8.172 1.00 0.00 H new ATOM 0 HD13 ILE A 27 4.793 14.475 8.477 1.00 0.00 H new ATOM 438 N ALA A 28 4.893 12.690 3.470 1.00 0.00 N ATOM 439 CA ALA A 28 5.688 12.561 2.261 1.00 0.00 C ATOM 440 C ALA A 28 6.215 13.938 1.851 1.00 0.00 C ATOM 441 O ALA A 28 6.348 14.230 0.664 1.00 0.00 O ATOM 442 CB ALA A 28 4.846 11.909 1.162 1.00 0.00 C ATOM 0 H ALA A 28 5.251 12.173 4.273 1.00 0.00 H new ATOM 0 HA ALA A 28 6.550 11.917 2.437 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.443 11.813 0.255 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.522 10.921 1.490 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.973 12.528 0.957 1.00 0.00 H new ATOM 448 N GLY A 29 6.500 14.751 2.860 1.00 0.00 N ATOM 449 CA GLY A 29 7.009 16.090 2.620 1.00 0.00 C ATOM 450 C GLY A 29 8.440 16.046 2.081 1.00 0.00 C ATOM 451 O GLY A 29 9.339 16.668 2.644 1.00 0.00 O ATOM 0 H GLY A 29 6.388 14.507 3.844 1.00 0.00 H new ATOM 0 HA2 GLY A 29 6.364 16.605 1.908 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.983 16.664 3.546 1.00 0.00 H new TER 455 GLY A 29