USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 258 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 Set 1.1: A 19 SER OG : rot 115:sc=0.000877 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 173:sc= 0.918 (180deg=0.878) USER MOD Single : A 1 MET CE :methyl -175:sc= 0 (180deg=-0.0375) USER MOD Single : A 1 MET N :NH3+ -119:sc= 0.0405 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -0.252 X(o=-0.25,f=0) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 180:sc= -0.214 USER MOD Single : A 20 GLN : amide:sc= -0.0696 X(o=-0.07,f=-0.028) USER MOD Single : A 22 SER OG : rot 75:sc= 1.17 USER MOD Single : A 23 SER OG : rot -47:sc= 0.364 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 18.681 6.967 -4.657 1.00 0.00 N1+ ATOM 2 CA MET A 1 17.801 7.059 -3.474 1.00 0.00 C ATOM 3 C MET A 1 16.338 7.055 -3.899 1.00 0.00 C ATOM 4 O MET A 1 16.020 7.483 -5.011 1.00 0.00 O ATOM 5 CB MET A 1 18.082 8.299 -2.614 1.00 0.00 C ATOM 6 CG MET A 1 19.493 8.357 -2.024 1.00 0.00 C ATOM 7 SD MET A 1 19.747 9.719 -0.850 1.00 0.00 S ATOM 8 CE MET A 1 19.632 11.168 -1.937 1.00 0.00 C ATOM 0 H1 MET A 1 19.255 6.102 -4.596 1.00 0.00 H new ATOM 0 H2 MET A 1 18.101 6.937 -5.520 1.00 0.00 H new ATOM 0 H3 MET A 1 19.307 7.797 -4.689 1.00 0.00 H new ATOM 0 HA MET A 1 18.015 6.183 -2.862 1.00 0.00 H new ATOM 0 HB2 MET A 1 17.919 9.190 -3.220 1.00 0.00 H new ATOM 0 HB3 MET A 1 17.359 8.331 -1.799 1.00 0.00 H new ATOM 0 HG2 MET A 1 19.705 7.413 -1.521 1.00 0.00 H new ATOM 0 HG3 MET A 1 20.212 8.453 -2.837 1.00 0.00 H new ATOM 0 HE1 MET A 1 19.857 12.069 -1.367 1.00 0.00 H new ATOM 0 HE2 MET A 1 20.347 11.068 -2.754 1.00 0.00 H new ATOM 0 HE3 MET A 1 18.623 11.238 -2.344 1.00 0.00 H new ATOM 20 N ARG A 2 15.437 6.601 -3.017 1.00 0.00 N ATOM 21 CA ARG A 2 13.973 6.645 -3.204 1.00 0.00 C ATOM 22 C ARG A 2 13.225 6.778 -1.872 1.00 0.00 C ATOM 23 O ARG A 2 13.691 6.281 -0.843 1.00 0.00 O ATOM 24 CB ARG A 2 13.495 5.424 -4.010 1.00 0.00 C ATOM 25 CG ARG A 2 13.849 4.068 -3.365 1.00 0.00 C ATOM 26 CD ARG A 2 13.195 2.885 -4.087 1.00 0.00 C ATOM 27 NE ARG A 2 11.727 2.955 -3.991 1.00 0.00 N ATOM 28 CZ ARG A 2 10.880 2.075 -3.501 1.00 0.00 C ATOM 29 NH1 ARG A 2 11.224 0.902 -3.050 1.00 0.00 N ATOM 30 NH2 ARG A 2 9.628 2.407 -3.459 1.00 0.00 N ATOM 0 H ARG A 2 15.710 6.181 -2.128 1.00 0.00 H new ATOM 0 HA ARG A 2 13.738 7.541 -3.778 1.00 0.00 H new ATOM 0 HB2 ARG A 2 12.414 5.484 -4.134 1.00 0.00 H new ATOM 0 HB3 ARG A 2 13.933 5.466 -5.007 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.931 3.939 -3.370 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.533 4.072 -2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 2 13.495 2.883 -5.135 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.547 1.949 -3.653 1.00 0.00 H new ATOM 0 HE ARG A 2 11.306 3.809 -4.357 1.00 0.00 H new ATOM 0 HH11 ARG A 2 12.203 0.618 -3.064 1.00 0.00 H new ATOM 0 HH12 ARG A 2 10.514 0.268 -2.683 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.331 3.322 -3.799 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.939 1.753 -3.086 1.00 0.00 H new ATOM 44 N LYS A 3 12.057 7.433 -1.899 1.00 0.00 N ATOM 45 CA LYS A 3 11.295 7.851 -0.704 1.00 0.00 C ATOM 46 C LYS A 3 10.825 6.690 0.169 1.00 0.00 C ATOM 47 O LYS A 3 10.998 6.689 1.392 1.00 0.00 O ATOM 48 CB LYS A 3 10.138 8.767 -1.160 1.00 0.00 C ATOM 49 CG LYS A 3 9.292 9.327 -0.004 1.00 0.00 C ATOM 50 CD LYS A 3 8.183 10.278 -0.485 1.00 0.00 C ATOM 51 CE LYS A 3 8.683 11.699 -0.791 1.00 0.00 C ATOM 52 NZ LYS A 3 7.576 12.569 -1.259 1.00 0.00 N1+ ATOM 0 H LYS A 3 11.600 7.696 -2.772 1.00 0.00 H new ATOM 0 HA LYS A 3 11.963 8.407 -0.047 1.00 0.00 H new ATOM 0 HB2 LYS A 3 10.550 9.599 -1.731 1.00 0.00 H new ATOM 0 HB3 LYS A 3 9.489 8.208 -1.834 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.842 8.500 0.545 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.942 9.857 0.693 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.723 9.863 -1.381 1.00 0.00 H new ATOM 0 HD3 LYS A 3 7.405 10.331 0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.134 12.129 0.103 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.462 11.657 -1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.943 13.521 -1.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.163 12.169 -2.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.845 12.627 -0.522 1.00 0.00 H new ATOM 66 N HIS A 4 10.243 5.697 -0.483 1.00 0.00 N ATOM 67 CA HIS A 4 9.638 4.506 0.126 1.00 0.00 C ATOM 68 C HIS A 4 10.603 3.311 0.147 1.00 0.00 C ATOM 69 O HIS A 4 11.711 3.374 -0.387 1.00 0.00 O ATOM 70 CB HIS A 4 8.314 4.179 -0.578 1.00 0.00 C ATOM 71 CG HIS A 4 7.401 5.366 -0.754 1.00 0.00 C ATOM 72 ND1 HIS A 4 7.064 5.939 -1.983 1.00 0.00 N ATOM 73 CD2 HIS A 4 6.888 6.132 0.253 1.00 0.00 C ATOM 74 CE1 HIS A 4 6.318 7.016 -1.684 1.00 0.00 C ATOM 75 NE2 HIS A 4 6.201 7.159 -0.355 1.00 0.00 N ATOM 0 H HIS A 4 10.172 5.692 -1.501 1.00 0.00 H new ATOM 0 HA HIS A 4 9.422 4.725 1.172 1.00 0.00 H new ATOM 0 HB2 HIS A 4 8.531 3.753 -1.557 1.00 0.00 H new ATOM 0 HB3 HIS A 4 7.790 3.413 -0.006 1.00 0.00 H new ATOM 0 HD2 HIS A 4 6.999 5.966 1.314 1.00 0.00 H new ATOM 0 HE1 HIS A 4 5.873 7.676 -2.414 1.00 0.00 H new ATOM 0 HE2 HIS A 4 5.691 7.901 0.123 1.00 0.00 H new ATOM 83 N LEU A 5 10.198 2.232 0.820 1.00 0.00 N ATOM 84 CA LEU A 5 11.031 1.065 1.133 1.00 0.00 C ATOM 85 C LEU A 5 10.134 -0.170 1.366 1.00 0.00 C ATOM 86 O LEU A 5 9.143 -0.333 0.655 1.00 0.00 O ATOM 87 CB LEU A 5 11.997 1.422 2.295 1.00 0.00 C ATOM 88 CG LEU A 5 11.381 1.773 3.669 1.00 0.00 C ATOM 89 CD1 LEU A 5 12.419 1.587 4.771 1.00 0.00 C ATOM 90 CD2 LEU A 5 10.904 3.224 3.756 1.00 0.00 C ATOM 0 H LEU A 5 9.246 2.142 1.176 1.00 0.00 H new ATOM 0 HA LEU A 5 11.673 0.790 0.296 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.673 0.579 2.438 1.00 0.00 H new ATOM 0 HB3 LEU A 5 12.605 2.268 1.976 1.00 0.00 H new ATOM 0 HG LEU A 5 10.527 1.106 3.791 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.975 1.837 5.735 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.754 0.550 4.784 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.270 2.241 4.583 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.482 3.410 4.744 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.747 3.895 3.590 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.143 3.403 2.996 1.00 0.00 H new ATOM 102 N GLY A 6 10.457 -1.033 2.336 1.00 0.00 N ATOM 103 CA GLY A 6 9.706 -2.254 2.665 1.00 0.00 C ATOM 104 C GLY A 6 9.582 -2.562 4.168 1.00 0.00 C ATOM 105 O GLY A 6 8.963 -3.562 4.519 1.00 0.00 O ATOM 0 H GLY A 6 11.273 -0.898 2.933 1.00 0.00 H new ATOM 0 HA2 GLY A 6 8.704 -2.170 2.244 1.00 0.00 H new ATOM 0 HA3 GLY A 6 10.187 -3.101 2.175 1.00 0.00 H new ATOM 109 N GLY A 7 10.152 -1.735 5.054 1.00 0.00 N ATOM 110 CA GLY A 7 10.067 -1.869 6.519 1.00 0.00 C ATOM 111 C GLY A 7 8.741 -1.364 7.112 1.00 0.00 C ATOM 112 O GLY A 7 7.665 -1.673 6.596 1.00 0.00 O ATOM 0 H GLY A 7 10.703 -0.927 4.764 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.198 -2.917 6.787 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.891 -1.318 6.973 1.00 0.00 H new ATOM 116 N CYS A 8 8.788 -0.545 8.170 1.00 0.00 N ATOM 117 CA CYS A 8 7.604 0.098 8.771 1.00 0.00 C ATOM 118 C CYS A 8 6.731 0.890 7.785 1.00 0.00 C ATOM 119 O CYS A 8 5.528 1.021 8.011 1.00 0.00 O ATOM 120 CB CYS A 8 8.029 1.034 9.911 1.00 0.00 C ATOM 121 SG CYS A 8 8.318 0.108 11.442 1.00 0.00 S ATOM 0 H CYS A 8 9.660 -0.305 8.642 1.00 0.00 H new ATOM 0 HA CYS A 8 6.992 -0.726 9.137 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.936 1.568 9.628 1.00 0.00 H new ATOM 0 HB3 CYS A 8 7.256 1.785 10.077 1.00 0.00 H new ATOM 0 HG CYS A 8 8.678 0.928 12.384 1.00 0.00 H new ATOM 127 N TRP A 9 7.307 1.378 6.683 1.00 0.00 N ATOM 128 CA TRP A 9 6.583 1.982 5.573 1.00 0.00 C ATOM 129 C TRP A 9 5.473 1.083 5.001 1.00 0.00 C ATOM 130 O TRP A 9 4.361 1.528 4.724 1.00 0.00 O ATOM 131 CB TRP A 9 7.602 2.374 4.496 1.00 0.00 C ATOM 132 CG TRP A 9 7.032 2.438 3.122 1.00 0.00 C ATOM 133 CD1 TRP A 9 7.023 1.375 2.291 1.00 0.00 C ATOM 134 CD2 TRP A 9 6.034 3.363 2.583 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.213 1.634 1.209 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.547 2.833 1.352 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.431 4.553 3.050 1.00 0.00 C ATOM 138 CZ2 TRP A 9 4.567 3.478 0.586 1.00 0.00 C ATOM 139 CZ3 TRP A 9 4.414 5.187 2.308 1.00 0.00 C ATOM 140 CH2 TRP A 9 3.989 4.661 1.075 1.00 0.00 C ATOM 0 H TRP A 9 8.317 1.361 6.539 1.00 0.00 H new ATOM 0 HA TRP A 9 6.061 2.864 5.943 1.00 0.00 H new ATOM 0 HB2 TRP A 9 8.027 3.345 4.748 1.00 0.00 H new ATOM 0 HB3 TRP A 9 8.421 1.655 4.506 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.570 0.458 2.451 1.00 0.00 H new ATOM 0 HE1 TRP A 9 6.117 1.017 0.403 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.754 4.982 3.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 4.261 3.071 -0.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 3.956 6.087 2.691 1.00 0.00 H new ATOM 0 HH2 TRP A 9 3.221 5.165 0.506 1.00 0.00 H new ATOM 151 N LEU A 10 5.761 -0.209 4.838 1.00 0.00 N ATOM 152 CA LEU A 10 4.897 -1.137 4.122 1.00 0.00 C ATOM 153 C LEU A 10 3.592 -1.417 4.880 1.00 0.00 C ATOM 154 O LEU A 10 2.568 -1.692 4.259 1.00 0.00 O ATOM 155 CB LEU A 10 5.758 -2.370 3.840 1.00 0.00 C ATOM 156 CG LEU A 10 5.047 -3.548 3.173 1.00 0.00 C ATOM 157 CD1 LEU A 10 4.489 -3.197 1.795 1.00 0.00 C ATOM 158 CD2 LEU A 10 6.005 -4.729 3.020 1.00 0.00 C ATOM 0 H LEU A 10 6.609 -0.641 5.204 1.00 0.00 H new ATOM 0 HA LEU A 10 4.537 -0.724 3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.592 -2.069 3.206 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.183 -2.715 4.783 1.00 0.00 H new ATOM 0 HG LEU A 10 4.212 -3.809 3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.995 -4.070 1.369 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.769 -2.384 1.890 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.304 -2.886 1.141 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.485 -5.560 2.544 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.854 -4.432 2.404 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.360 -5.039 4.003 1.00 0.00 H new ATOM 170 N ALA A 11 3.587 -1.238 6.201 1.00 0.00 N ATOM 171 CA ALA A 11 2.387 -1.258 7.032 1.00 0.00 C ATOM 172 C ALA A 11 1.379 -0.135 6.700 1.00 0.00 C ATOM 173 O ALA A 11 0.209 -0.241 7.074 1.00 0.00 O ATOM 174 CB ALA A 11 2.850 -1.166 8.485 1.00 0.00 C ATOM 0 H ALA A 11 4.440 -1.071 6.735 1.00 0.00 H new ATOM 0 HA ALA A 11 1.842 -2.182 6.839 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.982 -1.178 9.145 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.493 -2.015 8.716 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.405 -0.240 8.632 1.00 0.00 H new ATOM 180 N ILE A 12 1.789 0.920 5.980 1.00 0.00 N ATOM 181 CA ILE A 12 0.852 1.925 5.444 1.00 0.00 C ATOM 182 C ILE A 12 0.144 1.362 4.207 1.00 0.00 C ATOM 183 O ILE A 12 -1.083 1.439 4.108 1.00 0.00 O ATOM 184 CB ILE A 12 1.540 3.290 5.177 1.00 0.00 C ATOM 185 CG1 ILE A 12 1.967 3.986 6.494 1.00 0.00 C ATOM 186 CG2 ILE A 12 0.592 4.256 4.439 1.00 0.00 C ATOM 187 CD1 ILE A 12 3.374 3.607 6.967 1.00 0.00 C ATOM 0 H ILE A 12 2.767 1.102 5.754 1.00 0.00 H new ATOM 0 HA ILE A 12 0.095 2.133 6.200 1.00 0.00 H new ATOM 0 HB ILE A 12 2.417 3.070 4.568 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.919 5.066 6.355 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.251 3.733 7.276 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.101 5.204 4.266 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.301 3.820 3.483 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.297 4.427 5.046 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.601 4.134 7.894 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.423 2.532 7.140 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.101 3.885 6.204 1.00 0.00 H new ATOM 199 N VAL A 13 0.899 0.740 3.297 1.00 0.00 N ATOM 200 CA VAL A 13 0.363 0.128 2.071 1.00 0.00 C ATOM 201 C VAL A 13 -0.493 -1.112 2.321 1.00 0.00 C ATOM 202 O VAL A 13 -1.566 -1.238 1.748 1.00 0.00 O ATOM 203 CB VAL A 13 1.448 -0.147 1.007 1.00 0.00 C ATOM 204 CG1 VAL A 13 0.838 -0.173 -0.398 1.00 0.00 C ATOM 205 CG2 VAL A 13 2.579 0.892 1.015 1.00 0.00 C ATOM 0 H VAL A 13 1.910 0.645 3.389 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.306 0.886 1.664 1.00 0.00 H new ATOM 0 HB VAL A 13 1.870 -1.118 1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.621 -0.368 -1.131 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.085 -0.959 -0.453 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.374 0.790 -0.611 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.308 0.642 0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.166 1.881 0.816 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.066 0.892 1.990 1.00 0.00 H new ATOM 215 N CYS A 14 -0.067 -1.996 3.230 1.00 0.00 N ATOM 216 CA CYS A 14 -0.758 -3.247 3.558 1.00 0.00 C ATOM 217 C CYS A 14 -2.237 -3.048 3.892 1.00 0.00 C ATOM 218 O CYS A 14 -3.115 -3.564 3.208 1.00 0.00 O ATOM 219 CB CYS A 14 -0.051 -3.924 4.736 1.00 0.00 C ATOM 220 SG CYS A 14 1.519 -4.648 4.205 1.00 0.00 S ATOM 0 H CYS A 14 0.787 -1.858 3.770 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.718 -3.877 2.669 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.127 -3.196 5.527 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.692 -4.700 5.155 1.00 0.00 H new ATOM 0 HG CYS A 14 2.101 -5.214 5.220 1.00 0.00 H new ATOM 226 N VAL A 15 -2.534 -2.265 4.926 1.00 0.00 N ATOM 227 CA VAL A 15 -3.919 -2.031 5.344 1.00 0.00 C ATOM 228 C VAL A 15 -4.740 -1.218 4.354 1.00 0.00 C ATOM 229 O VAL A 15 -5.944 -1.432 4.237 1.00 0.00 O ATOM 230 CB VAL A 15 -3.939 -1.454 6.753 1.00 0.00 C ATOM 231 CG1 VAL A 15 -3.394 -0.025 6.827 1.00 0.00 C ATOM 232 CG2 VAL A 15 -5.368 -1.484 7.296 1.00 0.00 C ATOM 0 H VAL A 15 -1.837 -1.781 5.491 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.422 -2.998 5.358 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.281 -2.076 7.360 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.436 0.327 7.858 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.361 -0.011 6.480 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.997 0.628 6.196 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.383 -1.071 8.305 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.015 -0.889 6.651 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.727 -2.513 7.320 1.00 0.00 H new ATOM 242 N LEU A 16 -4.095 -0.365 3.559 1.00 0.00 N ATOM 243 CA LEU A 16 -4.770 0.227 2.413 1.00 0.00 C ATOM 244 C LEU A 16 -5.182 -0.878 1.419 1.00 0.00 C ATOM 245 O LEU A 16 -6.299 -0.827 0.915 1.00 0.00 O ATOM 246 CB LEU A 16 -3.858 1.318 1.808 1.00 0.00 C ATOM 247 CG LEU A 16 -4.187 1.765 0.371 1.00 0.00 C ATOM 248 CD1 LEU A 16 -5.547 2.452 0.269 1.00 0.00 C ATOM 249 CD2 LEU A 16 -3.123 2.754 -0.112 1.00 0.00 C ATOM 0 H LEU A 16 -3.125 -0.075 3.686 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.697 0.719 2.706 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.897 2.194 2.456 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.831 0.954 1.826 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.207 0.865 -0.244 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.729 2.747 -0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.328 1.764 0.593 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.556 3.337 0.906 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.355 3.071 -1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.110 3.624 0.545 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.145 2.273 -0.096 1.00 0.00 H new ATOM 261 N LEU A 17 -4.327 -1.883 1.181 1.00 0.00 N ATOM 262 CA LEU A 17 -4.451 -2.838 0.071 1.00 0.00 C ATOM 263 C LEU A 17 -5.316 -4.077 0.353 1.00 0.00 C ATOM 264 O LEU A 17 -6.116 -4.460 -0.508 1.00 0.00 O ATOM 265 CB LEU A 17 -3.058 -3.132 -0.534 1.00 0.00 C ATOM 266 CG LEU A 17 -2.234 -4.302 0.028 1.00 0.00 C ATOM 267 CD1 LEU A 17 -2.577 -5.648 -0.611 1.00 0.00 C ATOM 268 CD2 LEU A 17 -0.738 -4.082 -0.214 1.00 0.00 C ATOM 0 H LEU A 17 -3.512 -2.058 1.768 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.046 -2.350 -0.701 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.193 -3.307 -1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -2.458 -2.228 -0.433 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.478 -4.329 1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.959 -6.429 -0.168 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.629 -5.876 -0.438 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.388 -5.600 -1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.176 -4.923 0.192 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.550 -4.004 -1.285 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.421 -3.162 0.278 1.00 0.00 H new ATOM 280 N PHE A 18 -5.214 -4.723 1.521 1.00 0.00 N ATOM 281 CA PHE A 18 -5.937 -5.996 1.731 1.00 0.00 C ATOM 282 C PHE A 18 -7.412 -5.703 2.043 1.00 0.00 C ATOM 283 O PHE A 18 -8.304 -6.459 1.647 1.00 0.00 O ATOM 284 CB PHE A 18 -5.279 -6.839 2.828 1.00 0.00 C ATOM 285 CG PHE A 18 -5.421 -6.357 4.256 1.00 0.00 C ATOM 286 CD1 PHE A 18 -6.613 -6.594 4.961 1.00 0.00 C ATOM 287 CD2 PHE A 18 -4.329 -5.769 4.909 1.00 0.00 C ATOM 288 CE1 PHE A 18 -6.714 -6.241 6.320 1.00 0.00 C ATOM 289 CE2 PHE A 18 -4.418 -5.429 6.272 1.00 0.00 C ATOM 290 CZ PHE A 18 -5.613 -5.664 6.977 1.00 0.00 C ATOM 0 H PHE A 18 -4.659 -4.404 2.315 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.888 -6.586 0.816 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.690 -7.847 2.770 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.215 -6.915 2.602 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -7.454 -7.048 4.459 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.416 -5.576 4.365 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -7.635 -6.413 6.857 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.570 -4.988 6.776 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.684 -5.401 8.022 1.00 0.00 H new ATOM 300 N SER A 19 -7.694 -4.567 2.685 1.00 0.00 N ATOM 301 CA SER A 19 -9.048 -4.069 2.920 1.00 0.00 C ATOM 302 C SER A 19 -9.849 -3.862 1.625 1.00 0.00 C ATOM 303 O SER A 19 -11.064 -4.029 1.637 1.00 0.00 O ATOM 304 CB SER A 19 -8.948 -2.765 3.715 1.00 0.00 C ATOM 305 OG SER A 19 -8.605 -3.037 5.063 1.00 0.00 O ATOM 0 H SER A 19 -6.970 -3.956 3.064 1.00 0.00 H new ATOM 0 HA SER A 19 -9.597 -4.823 3.485 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.198 -2.114 3.266 1.00 0.00 H new ATOM 0 HB3 SER A 19 -9.898 -2.232 3.675 1.00 0.00 H new ATOM 0 HG SER A 19 -7.721 -2.661 5.258 1.00 0.00 H new ATOM 311 N GLN A 20 -9.190 -3.581 0.492 1.00 0.00 N ATOM 312 CA GLN A 20 -9.848 -3.362 -0.811 1.00 0.00 C ATOM 313 C GLN A 20 -10.370 -4.680 -1.396 1.00 0.00 C ATOM 314 O GLN A 20 -11.562 -4.803 -1.681 1.00 0.00 O ATOM 315 CB GLN A 20 -8.900 -2.659 -1.803 1.00 0.00 C ATOM 316 CG GLN A 20 -8.297 -1.359 -1.240 1.00 0.00 C ATOM 317 CD GLN A 20 -8.745 -0.050 -1.877 1.00 0.00 C ATOM 318 OE1 GLN A 20 -8.831 0.110 -3.088 1.00 0.00 O ATOM 319 NE2 GLN A 20 -8.983 0.966 -1.078 1.00 0.00 N ATOM 0 H GLN A 20 -8.174 -3.498 0.450 1.00 0.00 H new ATOM 0 HA GLN A 20 -10.703 -2.707 -0.642 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.093 -3.341 -2.071 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -9.445 -2.433 -2.720 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -8.528 -1.313 -0.176 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.213 -1.424 -1.328 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.915 0.847 -0.067 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.236 1.874 -1.469 1.00 0.00 H new ATOM 328 N LEU A 21 -9.498 -5.690 -1.461 1.00 0.00 N ATOM 329 CA LEU A 21 -9.821 -7.092 -1.769 1.00 0.00 C ATOM 330 C LEU A 21 -10.941 -7.652 -0.881 1.00 0.00 C ATOM 331 O LEU A 21 -11.729 -8.492 -1.322 1.00 0.00 O ATOM 332 CB LEU A 21 -8.504 -7.899 -1.661 1.00 0.00 C ATOM 333 CG LEU A 21 -8.619 -9.403 -1.332 1.00 0.00 C ATOM 334 CD1 LEU A 21 -7.384 -10.150 -1.832 1.00 0.00 C ATOM 335 CD2 LEU A 21 -8.741 -9.663 0.181 1.00 0.00 C ATOM 0 H LEU A 21 -8.502 -5.550 -1.293 1.00 0.00 H new ATOM 0 HA LEU A 21 -10.222 -7.171 -2.779 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -7.970 -7.801 -2.606 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -7.885 -7.433 -0.895 1.00 0.00 H new ATOM 0 HG LEU A 21 -9.522 -9.758 -1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.478 -11.209 -1.593 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.297 -10.027 -2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.494 -9.747 -1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.819 -10.735 0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.859 -9.273 0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.631 -9.165 0.565 1.00 0.00 H new ATOM 347 N SER A 22 -11.002 -7.208 0.375 1.00 0.00 N ATOM 348 CA SER A 22 -11.928 -7.753 1.366 1.00 0.00 C ATOM 349 C SER A 22 -13.289 -7.041 1.372 1.00 0.00 C ATOM 350 O SER A 22 -14.272 -7.615 1.839 1.00 0.00 O ATOM 351 CB SER A 22 -11.301 -7.666 2.753 1.00 0.00 C ATOM 352 OG SER A 22 -9.987 -8.190 2.837 1.00 0.00 O ATOM 0 H SER A 22 -10.409 -6.459 0.733 1.00 0.00 H new ATOM 0 HA SER A 22 -12.112 -8.792 1.092 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.283 -6.622 3.065 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.937 -8.199 3.460 1.00 0.00 H new ATOM 0 HG SER A 22 -9.358 -7.564 2.420 1.00 0.00 H new ATOM 358 N SER A 23 -13.375 -5.821 0.824 1.00 0.00 N ATOM 359 CA SER A 23 -14.539 -4.914 0.905 1.00 0.00 C ATOM 360 C SER A 23 -15.819 -5.455 0.254 1.00 0.00 C ATOM 361 O SER A 23 -16.886 -4.862 0.387 1.00 0.00 O ATOM 362 CB SER A 23 -14.153 -3.559 0.286 1.00 0.00 C ATOM 363 OG SER A 23 -14.695 -2.489 1.028 1.00 0.00 O ATOM 0 H SER A 23 -12.606 -5.418 0.289 1.00 0.00 H new ATOM 0 HA SER A 23 -14.784 -4.811 1.962 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.067 -3.468 0.251 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.511 -3.510 -0.742 1.00 0.00 H new ATOM 0 HG SER A 23 -15.642 -2.664 1.211 1.00 0.00 H new ATOM 369 N VAL A 24 -15.745 -6.588 -0.447 1.00 0.00 N ATOM 370 CA VAL A 24 -16.860 -7.323 -1.028 1.00 0.00 C ATOM 371 C VAL A 24 -17.605 -8.199 -0.022 1.00 0.00 C ATOM 372 O VAL A 24 -18.838 -8.214 -0.009 1.00 0.00 O ATOM 373 CB VAL A 24 -16.306 -8.168 -2.185 1.00 0.00 C ATOM 374 CG1 VAL A 24 -15.674 -7.264 -3.249 1.00 0.00 C ATOM 375 CG2 VAL A 24 -15.274 -9.244 -1.807 1.00 0.00 C ATOM 0 H VAL A 24 -14.850 -7.040 -0.633 1.00 0.00 H new ATOM 0 HA VAL A 24 -17.601 -6.605 -1.381 1.00 0.00 H new ATOM 0 HB VAL A 24 -17.182 -8.702 -2.554 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -15.286 -7.876 -4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -16.427 -6.579 -3.638 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -14.859 -6.693 -2.804 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -14.956 -9.775 -2.705 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -14.410 -8.771 -1.340 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -15.723 -9.950 -1.108 1.00 0.00 H new ATOM 385 N LYS A 25 -16.860 -8.882 0.852 1.00 0.00 N ATOM 386 CA LYS A 25 -17.356 -9.797 1.891 1.00 0.00 C ATOM 387 C LYS A 25 -17.469 -9.151 3.280 1.00 0.00 C ATOM 388 O LYS A 25 -17.832 -9.818 4.246 1.00 0.00 O ATOM 389 CB LYS A 25 -16.481 -11.067 1.938 1.00 0.00 C ATOM 390 CG LYS A 25 -15.007 -10.791 2.301 1.00 0.00 C ATOM 391 CD LYS A 25 -14.248 -12.081 2.634 1.00 0.00 C ATOM 392 CE LYS A 25 -12.772 -11.762 2.895 1.00 0.00 C ATOM 393 NZ LYS A 25 -11.991 -12.987 3.182 1.00 0.00 N1+ ATOM 0 H LYS A 25 -15.843 -8.810 0.856 1.00 0.00 H new ATOM 0 HA LYS A 25 -18.374 -10.066 1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -16.902 -11.761 2.666 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -16.521 -11.561 0.967 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -14.517 -10.286 1.469 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -14.964 -10.114 3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -14.687 -12.556 3.511 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -14.336 -12.789 1.810 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.350 -11.256 2.027 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.691 -11.073 3.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.997 -12.733 3.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.379 -13.456 4.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.048 -13.633 2.369 1.00 0.00 H new ATOM 407 N ALA A 26 -17.091 -7.880 3.386 1.00 0.00 N ATOM 408 CA ALA A 26 -16.841 -7.209 4.665 1.00 0.00 C ATOM 409 C ALA A 26 -16.979 -5.678 4.566 1.00 0.00 C ATOM 410 O ALA A 26 -17.241 -5.144 3.484 1.00 0.00 O ATOM 411 CB ALA A 26 -15.432 -7.618 5.131 1.00 0.00 C ATOM 0 H ALA A 26 -16.947 -7.276 2.577 1.00 0.00 H new ATOM 0 HA ALA A 26 -17.592 -7.519 5.392 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -15.210 -7.136 6.083 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -15.389 -8.700 5.253 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -14.698 -7.307 4.387 1.00 0.00 H new ATOM 417 N ARG A 27 -16.752 -4.964 5.682 1.00 0.00 N ATOM 418 CA ARG A 27 -16.554 -3.502 5.697 1.00 0.00 C ATOM 419 C ARG A 27 -15.380 -3.066 4.817 1.00 0.00 C ATOM 420 O ARG A 27 -15.494 -2.069 4.108 1.00 0.00 O ATOM 421 CB ARG A 27 -16.260 -3.000 7.117 1.00 0.00 C ATOM 422 CG ARG A 27 -17.366 -3.174 8.161 1.00 0.00 C ATOM 423 CD ARG A 27 -16.827 -2.558 9.459 1.00 0.00 C ATOM 424 NE ARG A 27 -17.824 -2.503 10.541 1.00 0.00 N ATOM 425 CZ ARG A 27 -17.878 -1.579 11.483 1.00 0.00 C ATOM 426 NH1 ARG A 27 -17.091 -0.543 11.509 1.00 0.00 N ATOM 427 NH2 ARG A 27 -18.725 -1.644 12.463 1.00 0.00 N ATOM 0 H ARG A 27 -16.700 -5.388 6.608 1.00 0.00 H new ATOM 0 HA ARG A 27 -17.481 -3.076 5.314 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -15.369 -3.513 7.479 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -16.015 -1.940 7.057 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -18.282 -2.676 7.845 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -17.608 -4.228 8.301 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -15.967 -3.137 9.797 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -16.471 -1.549 9.252 1.00 0.00 H new ATOM 0 HE ARG A 27 -18.530 -3.238 10.565 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -16.391 -0.416 10.778 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -17.174 0.142 12.260 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -19.377 -2.426 12.523 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -18.740 -0.913 13.174 1.00 0.00 H new ATOM 441 N GLY A 28 -14.268 -3.803 4.898 1.00 0.00 N ATOM 442 CA GLY A 28 -13.050 -3.628 4.114 1.00 0.00 C ATOM 443 C GLY A 28 -12.486 -2.213 4.170 1.00 0.00 C ATOM 444 O GLY A 28 -11.881 -1.811 5.168 1.00 0.00 O ATOM 0 H GLY A 28 -14.194 -4.582 5.552 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.294 -4.326 4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.256 -3.887 3.075 1.00 0.00 H new ATOM 448 N ILE A 29 -12.644 -1.493 3.058 1.00 0.00 N ATOM 449 CA ILE A 29 -12.123 -0.151 2.796 1.00 0.00 C ATOM 450 C ILE A 29 -12.462 0.819 3.935 1.00 0.00 C ATOM 451 O ILE A 29 -13.631 1.013 4.293 1.00 0.00 O ATOM 452 CB ILE A 29 -12.659 0.331 1.428 1.00 0.00 C ATOM 453 CG1 ILE A 29 -12.005 -0.495 0.298 1.00 0.00 C ATOM 454 CG2 ILE A 29 -12.405 1.825 1.188 1.00 0.00 C ATOM 455 CD1 ILE A 29 -12.669 -0.343 -1.079 1.00 0.00 C ATOM 0 H ILE A 29 -13.174 -1.856 2.265 1.00 0.00 H new ATOM 0 HA ILE A 29 -11.034 -0.183 2.753 1.00 0.00 H new ATOM 0 HB ILE A 29 -13.739 0.184 1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -10.958 -0.205 0.215 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.023 -1.548 0.580 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -12.801 2.109 0.213 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -12.900 2.408 1.965 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -11.333 2.021 1.215 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -12.142 -0.959 -1.807 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -13.709 -0.663 -1.019 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -12.628 0.701 -1.390 1.00 0.00 H new ATOM 467 N LYS A 30 -11.423 1.449 4.489 1.00 0.00 N ATOM 468 CA LYS A 30 -11.482 2.322 5.668 1.00 0.00 C ATOM 469 C LYS A 30 -10.687 3.600 5.455 1.00 0.00 C ATOM 470 O LYS A 30 -11.333 4.656 5.284 1.00 0.00 O ATOM 471 CB LYS A 30 -11.113 1.535 6.945 1.00 0.00 C ATOM 472 CG LYS A 30 -9.831 0.681 6.865 1.00 0.00 C ATOM 473 CD LYS A 30 -9.500 -0.028 8.189 1.00 0.00 C ATOM 474 CE LYS A 30 -10.585 -0.988 8.695 1.00 0.00 C ATOM 475 NZ LYS A 30 -10.779 -2.159 7.809 1.00 0.00 N1+ ATOM 476 OXT LYS A 30 -9.438 3.553 5.414 1.00 0.00 O ATOM 0 H LYS A 30 -10.478 1.362 4.114 1.00 0.00 H new ATOM 0 HA LYS A 30 -12.508 2.659 5.817 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -11.003 2.244 7.766 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -11.947 0.880 7.198 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.946 -0.065 6.078 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -8.993 1.318 6.581 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.572 -0.585 8.064 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.318 0.727 8.954 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.319 -1.335 9.694 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.527 -0.448 8.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -11.435 -2.829 8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.174 -1.845 6.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.864 -2.627 7.646 1.00 0.00 H new TER 490 LYS A 30