USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 253 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 HIS : no HE2:sc= -1.95! C(o=-2!,f=-4.6!) USER MOD Single : A 1 HIS N :NH3+ -173:sc= -0.0983 (180deg=-0.127) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -152:sc= -1.23! (180deg=-3.62!) USER MOD Single : A 9 LYS NZ :NH3+ -169:sc= -0.0317 (180deg=-0.207) USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= -0.0742 (180deg=-0.378) USER MOD Single : A 15 GLN : amide:sc= -1.44 K(o=-1.4,f=-5.8!) USER MOD Single : A 19 MET CE :methyl -107:sc= -0.506 (180deg=-2.43!) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 19.476 -1.367 -6.296 1.00 8.18 N ATOM 2 CA HIS A 1 18.578 -0.545 -5.442 1.00 7.79 C ATOM 3 C HIS A 1 17.557 -1.409 -4.704 1.00 6.88 C ATOM 4 O HIS A 1 16.931 -0.957 -3.747 1.00 6.75 O ATOM 5 CB HIS A 1 17.866 0.492 -6.317 1.00 8.46 C ATOM 6 CG HIS A 1 16.961 1.409 -5.544 1.00 9.04 C ATOM 7 ND1 HIS A 1 15.836 0.974 -4.880 1.00 9.43 N ATOM 8 CD2 HIS A 1 17.026 2.745 -5.328 1.00 9.56 C ATOM 9 CE1 HIS A 1 15.248 1.998 -4.292 1.00 10.13 C ATOM 10 NE2 HIS A 1 15.950 3.085 -4.545 1.00 10.21 N ATOM 0 H1 HIS A 1 20.228 -0.766 -6.688 1.00 8.18 H new ATOM 0 H2 HIS A 1 19.901 -2.125 -5.724 1.00 8.18 H new ATOM 0 H3 HIS A 1 18.927 -1.786 -7.074 1.00 8.18 H new ATOM 0 HA HIS A 1 19.181 -0.041 -4.687 1.00 7.79 H new ATOM 0 HB2 HIS A 1 18.613 1.088 -6.840 1.00 8.46 H new ATOM 0 HB3 HIS A 1 17.282 -0.026 -7.078 1.00 8.46 H new ATOM 0 HD1 HIS A 1 15.508 0.009 -4.848 1.00 9.43 H new ATOM 0 HD2 HIS A 1 17.783 3.418 -5.702 1.00 9.56 H new ATOM 0 HE1 HIS A 1 14.344 1.953 -3.703 1.00 10.13 H new ATOM 21 N VAL A 2 17.385 -2.654 -5.145 1.00 6.57 N ATOM 22 CA VAL A 2 16.437 -3.563 -4.504 1.00 6.00 C ATOM 23 C VAL A 2 16.989 -4.063 -3.167 1.00 5.36 C ATOM 24 O VAL A 2 16.871 -5.241 -2.834 1.00 5.72 O ATOM 25 CB VAL A 2 16.106 -4.771 -5.410 1.00 6.61 C ATOM 26 CG1 VAL A 2 15.487 -4.304 -6.720 1.00 6.96 C ATOM 27 CG2 VAL A 2 17.349 -5.616 -5.668 1.00 7.14 C ATOM 0 H VAL A 2 17.886 -3.054 -5.938 1.00 6.57 H new ATOM 0 HA VAL A 2 15.519 -3.002 -4.330 1.00 6.00 H new ATOM 0 HB VAL A 2 15.378 -5.395 -4.891 1.00 6.61 H new ATOM 0 HG11 VAL A 2 15.261 -5.169 -7.344 1.00 6.96 H new ATOM 0 HG12 VAL A 2 14.568 -3.756 -6.513 1.00 6.96 H new ATOM 0 HG13 VAL A 2 16.188 -3.653 -7.242 1.00 6.96 H new ATOM 0 HG21 VAL A 2 17.089 -6.459 -6.308 1.00 7.14 H new ATOM 0 HG22 VAL A 2 18.107 -5.007 -6.160 1.00 7.14 H new ATOM 0 HG23 VAL A 2 17.740 -5.986 -4.720 1.00 7.14 H new ATOM 37 N ASP A 3 17.599 -3.153 -2.413 1.00 4.80 N ATOM 38 CA ASP A 3 18.185 -3.482 -1.117 1.00 4.57 C ATOM 39 C ASP A 3 17.224 -4.291 -0.258 1.00 3.91 C ATOM 40 O ASP A 3 17.628 -5.241 0.413 1.00 4.19 O ATOM 41 CB ASP A 3 18.577 -2.203 -0.373 1.00 4.92 C ATOM 42 CG ASP A 3 19.756 -1.493 -1.007 1.00 5.34 C ATOM 43 OD1 ASP A 3 20.806 -1.377 -0.339 1.00 5.78 O ATOM 44 OD2 ASP A 3 19.633 -1.055 -2.175 1.00 5.56 O ATOM 0 H ASP A 3 17.701 -2.174 -2.680 1.00 4.80 H new ATOM 0 HA ASP A 3 19.073 -4.087 -1.303 1.00 4.57 H new ATOM 0 HB2 ASP A 3 17.723 -1.527 -0.347 1.00 4.92 H new ATOM 0 HB3 ASP A 3 18.820 -2.449 0.661 1.00 4.92 H new ATOM 49 N LYS A 4 15.955 -3.902 -0.269 1.00 3.50 N ATOM 50 CA LYS A 4 14.946 -4.591 0.531 1.00 3.23 C ATOM 51 C LYS A 4 13.561 -4.484 -0.096 1.00 2.56 C ATOM 52 O LYS A 4 12.780 -5.438 -0.061 1.00 2.97 O ATOM 53 CB LYS A 4 14.908 -4.009 1.948 1.00 3.82 C ATOM 54 CG LYS A 4 16.225 -4.127 2.699 1.00 4.30 C ATOM 55 CD LYS A 4 16.129 -3.519 4.090 1.00 4.96 C ATOM 56 CE LYS A 4 17.448 -3.628 4.839 1.00 5.64 C ATOM 57 NZ LYS A 4 17.390 -2.956 6.166 1.00 6.36 N ATOM 0 H LYS A 4 15.600 -3.119 -0.818 1.00 3.50 H new ATOM 0 HA LYS A 4 15.223 -5.644 0.570 1.00 3.23 H new ATOM 0 HB2 LYS A 4 14.627 -2.957 1.891 1.00 3.82 H new ATOM 0 HB3 LYS A 4 14.130 -4.516 2.518 1.00 3.82 H new ATOM 0 HG2 LYS A 4 16.507 -5.177 2.778 1.00 4.30 H new ATOM 0 HG3 LYS A 4 17.013 -3.627 2.136 1.00 4.30 H new ATOM 0 HD2 LYS A 4 15.840 -2.471 4.011 1.00 4.96 H new ATOM 0 HD3 LYS A 4 15.346 -4.024 4.655 1.00 4.96 H new ATOM 0 HE2 LYS A 4 17.702 -4.679 4.975 1.00 5.64 H new ATOM 0 HE3 LYS A 4 18.243 -3.183 4.241 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 18.308 -3.053 6.645 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 17.172 -1.947 6.035 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 16.649 -3.398 6.747 1.00 6.36 H new ATOM 71 N LYS A 5 13.241 -3.316 -0.643 1.00 2.10 N ATOM 72 CA LYS A 5 11.934 -3.103 -1.248 1.00 1.83 C ATOM 73 C LYS A 5 11.842 -1.738 -1.919 1.00 1.47 C ATOM 74 O LYS A 5 12.165 -0.713 -1.319 1.00 1.71 O ATOM 75 CB LYS A 5 10.841 -3.254 -0.185 1.00 2.52 C ATOM 76 CG LYS A 5 11.168 -2.563 1.134 1.00 3.17 C ATOM 77 CD LYS A 5 10.351 -3.116 2.300 1.00 3.80 C ATOM 78 CE LYS A 5 10.820 -4.505 2.729 1.00 4.60 C ATOM 79 NZ LYS A 5 10.500 -5.556 1.721 1.00 5.23 N ATOM 0 H LYS A 5 13.864 -2.509 -0.679 1.00 2.10 H new ATOM 0 HA LYS A 5 11.791 -3.857 -2.022 1.00 1.83 H new ATOM 0 HB2 LYS A 5 9.908 -2.848 -0.576 1.00 2.52 H new ATOM 0 HB3 LYS A 5 10.673 -4.315 0.003 1.00 2.52 H new ATOM 0 HG2 LYS A 5 12.230 -2.682 1.350 1.00 3.17 H new ATOM 0 HG3 LYS A 5 10.980 -1.494 1.037 1.00 3.17 H new ATOM 0 HD2 LYS A 5 10.422 -2.433 3.147 1.00 3.80 H new ATOM 0 HD3 LYS A 5 9.300 -3.162 2.015 1.00 3.80 H new ATOM 0 HE2 LYS A 5 11.897 -4.485 2.898 1.00 4.60 H new ATOM 0 HE3 LYS A 5 10.353 -4.764 3.679 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 10.386 -6.472 2.199 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 9.617 -5.309 1.230 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 11.274 -5.621 1.029 1.00 5.23 H new ATOM 93 N VAL A 6 11.390 -1.743 -3.169 1.00 1.55 N ATOM 94 CA VAL A 6 11.236 -0.520 -3.950 1.00 1.78 C ATOM 95 C VAL A 6 9.801 -0.407 -4.452 1.00 1.59 C ATOM 96 O VAL A 6 9.544 -0.058 -5.603 1.00 2.17 O ATOM 97 CB VAL A 6 12.216 -0.490 -5.144 1.00 2.51 C ATOM 98 CG1 VAL A 6 11.927 -1.630 -6.115 1.00 3.26 C ATOM 99 CG2 VAL A 6 12.165 0.858 -5.855 1.00 3.03 C ATOM 0 H VAL A 6 11.121 -2.591 -3.668 1.00 1.55 H new ATOM 0 HA VAL A 6 11.465 0.328 -3.304 1.00 1.78 H new ATOM 0 HB VAL A 6 13.225 -0.628 -4.755 1.00 2.51 H new ATOM 0 HG11 VAL A 6 12.630 -1.587 -6.947 1.00 3.26 H new ATOM 0 HG12 VAL A 6 12.034 -2.584 -5.598 1.00 3.26 H new ATOM 0 HG13 VAL A 6 10.910 -1.535 -6.495 1.00 3.26 H new ATOM 0 HG21 VAL A 6 12.863 0.855 -6.692 1.00 3.03 H new ATOM 0 HG22 VAL A 6 11.156 1.036 -6.226 1.00 3.03 H new ATOM 0 HG23 VAL A 6 12.440 1.648 -5.156 1.00 3.03 H new ATOM 109 N ALA A 7 8.871 -0.717 -3.562 1.00 1.19 N ATOM 110 CA ALA A 7 7.448 -0.671 -3.868 1.00 1.43 C ATOM 111 C ALA A 7 6.642 -0.810 -2.585 1.00 1.25 C ATOM 112 O ALA A 7 5.620 -0.151 -2.403 1.00 1.76 O ATOM 113 CB ALA A 7 7.075 -1.767 -4.857 1.00 1.84 C ATOM 0 H ALA A 7 9.081 -1.008 -2.607 1.00 1.19 H new ATOM 0 HA ALA A 7 7.217 0.290 -4.328 1.00 1.43 H new ATOM 0 HB1 ALA A 7 6.008 -1.715 -5.072 1.00 1.84 H new ATOM 0 HB2 ALA A 7 7.638 -1.631 -5.780 1.00 1.84 H new ATOM 0 HB3 ALA A 7 7.312 -2.741 -4.428 1.00 1.84 H new ATOM 119 N ASP A 8 7.111 -1.674 -1.691 1.00 0.98 N ATOM 120 CA ASP A 8 6.434 -1.895 -0.421 1.00 1.22 C ATOM 121 C ASP A 8 6.079 -0.562 0.227 1.00 1.07 C ATOM 122 O ASP A 8 4.937 -0.331 0.622 1.00 1.30 O ATOM 123 CB ASP A 8 7.326 -2.694 0.536 1.00 1.48 C ATOM 124 CG ASP A 8 7.740 -4.047 -0.015 1.00 2.15 C ATOM 125 OD1 ASP A 8 7.813 -5.011 0.779 1.00 2.64 O ATOM 126 OD2 ASP A 8 8.032 -4.136 -1.227 1.00 2.85 O ATOM 0 H ASP A 8 7.955 -2.231 -1.823 1.00 0.98 H new ATOM 0 HA ASP A 8 5.523 -2.460 -0.619 1.00 1.22 H new ATOM 0 HB2 ASP A 8 8.220 -2.112 0.759 1.00 1.48 H new ATOM 0 HB3 ASP A 8 6.797 -2.840 1.478 1.00 1.48 H new ATOM 131 N LYS A 9 7.075 0.312 0.329 1.00 0.92 N ATOM 132 CA LYS A 9 6.897 1.630 0.931 1.00 1.12 C ATOM 133 C LYS A 9 6.136 2.577 0.003 1.00 1.02 C ATOM 134 O LYS A 9 6.545 3.717 -0.213 1.00 1.60 O ATOM 135 CB LYS A 9 8.257 2.225 1.299 1.00 1.40 C ATOM 136 CG LYS A 9 9.067 1.345 2.240 1.00 2.18 C ATOM 137 CD LYS A 9 10.371 2.012 2.652 1.00 2.82 C ATOM 138 CE LYS A 9 11.211 1.102 3.535 1.00 3.48 C ATOM 139 NZ LYS A 9 10.490 0.705 4.776 1.00 4.01 N ATOM 0 H LYS A 9 8.023 0.129 -0.001 1.00 0.92 H new ATOM 0 HA LYS A 9 6.301 1.507 1.835 1.00 1.12 H new ATOM 0 HB2 LYS A 9 8.830 2.393 0.387 1.00 1.40 H new ATOM 0 HB3 LYS A 9 8.105 3.199 1.765 1.00 1.40 H new ATOM 0 HG2 LYS A 9 8.476 1.122 3.128 1.00 2.18 H new ATOM 0 HG3 LYS A 9 9.283 0.394 1.753 1.00 2.18 H new ATOM 0 HD2 LYS A 9 10.939 2.282 1.762 1.00 2.82 H new ATOM 0 HD3 LYS A 9 10.154 2.938 3.185 1.00 2.82 H new ATOM 0 HE2 LYS A 9 11.487 0.209 2.975 1.00 3.48 H new ATOM 0 HE3 LYS A 9 12.138 1.610 3.801 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 11.154 0.245 5.431 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 10.087 1.550 5.229 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 9.725 0.042 4.536 1.00 4.01 H new ATOM 153 N VAL A 10 5.022 2.098 -0.528 1.00 0.73 N ATOM 154 CA VAL A 10 4.181 2.890 -1.420 1.00 0.90 C ATOM 155 C VAL A 10 2.963 2.069 -1.817 1.00 0.94 C ATOM 156 O VAL A 10 1.856 2.591 -1.965 1.00 1.11 O ATOM 157 CB VAL A 10 4.944 3.370 -2.685 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.086 2.268 -3.730 1.00 1.64 C ATOM 159 CG2 VAL A 10 4.272 4.598 -3.281 1.00 1.71 C ATOM 0 H VAL A 10 4.674 1.155 -0.356 1.00 0.73 H new ATOM 0 HA VAL A 10 3.872 3.786 -0.882 1.00 0.90 H new ATOM 0 HB VAL A 10 5.952 3.639 -2.370 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.626 2.654 -4.595 1.00 1.64 H new ATOM 0 HG12 VAL A 10 5.636 1.430 -3.303 1.00 1.64 H new ATOM 0 HG13 VAL A 10 4.097 1.932 -4.041 1.00 1.64 H new ATOM 0 HG21 VAL A 10 4.821 4.919 -4.166 1.00 1.71 H new ATOM 0 HG22 VAL A 10 3.247 4.353 -3.559 1.00 1.71 H new ATOM 0 HG23 VAL A 10 4.266 5.403 -2.546 1.00 1.71 H new ATOM 169 N LEU A 11 3.190 0.771 -1.969 1.00 1.01 N ATOM 170 CA LEU A 11 2.142 -0.165 -2.333 1.00 1.36 C ATOM 171 C LEU A 11 0.997 -0.085 -1.332 1.00 1.43 C ATOM 172 O LEU A 11 -0.167 -0.017 -1.715 1.00 1.92 O ATOM 173 CB LEU A 11 2.718 -1.587 -2.381 1.00 1.65 C ATOM 174 CG LEU A 11 1.766 -2.687 -2.871 1.00 2.03 C ATOM 175 CD1 LEU A 11 0.601 -2.881 -1.908 1.00 2.69 C ATOM 176 CD2 LEU A 11 1.258 -2.372 -4.271 1.00 2.62 C ATOM 0 H LEU A 11 4.106 0.341 -1.843 1.00 1.01 H new ATOM 0 HA LEU A 11 1.754 0.092 -3.318 1.00 1.36 H new ATOM 0 HB2 LEU A 11 3.595 -1.580 -3.028 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.062 -1.852 -1.381 1.00 1.65 H new ATOM 0 HG LEU A 11 2.327 -3.621 -2.908 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -0.055 -3.667 -2.284 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.983 -3.165 -0.927 1.00 2.69 H new ATOM 0 HD13 LEU A 11 0.040 -1.950 -1.823 1.00 2.69 H new ATOM 0 HD21 LEU A 11 0.585 -3.163 -4.600 1.00 2.62 H new ATOM 0 HD22 LEU A 11 0.723 -1.422 -4.259 1.00 2.62 H new ATOM 0 HD23 LEU A 11 2.102 -2.304 -4.958 1.00 2.62 H new ATOM 188 N LEU A 12 1.335 -0.084 -0.045 1.00 1.31 N ATOM 189 CA LEU A 12 0.330 -0.005 1.011 1.00 1.58 C ATOM 190 C LEU A 12 -0.460 1.294 0.910 1.00 1.48 C ATOM 191 O LEU A 12 -1.692 1.288 0.956 1.00 1.77 O ATOM 192 CB LEU A 12 0.987 -0.123 2.391 1.00 1.75 C ATOM 193 CG LEU A 12 1.450 -1.535 2.776 1.00 2.21 C ATOM 194 CD1 LEU A 12 2.425 -2.089 1.748 1.00 2.77 C ATOM 195 CD2 LEU A 12 2.081 -1.526 4.161 1.00 2.77 C ATOM 0 H LEU A 12 2.296 -0.137 0.291 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.361 -0.838 0.883 1.00 1.58 H new ATOM 0 HB2 LEU A 12 1.847 0.546 2.425 1.00 1.75 H new ATOM 0 HB3 LEU A 12 0.281 0.228 3.143 1.00 1.75 H new ATOM 0 HG LEU A 12 0.576 -2.186 2.795 1.00 2.21 H new ATOM 0 HD11 LEU A 12 2.737 -3.090 2.045 1.00 2.77 H new ATOM 0 HD12 LEU A 12 1.939 -2.135 0.773 1.00 2.77 H new ATOM 0 HD13 LEU A 12 3.298 -1.440 1.688 1.00 2.77 H new ATOM 0 HD21 LEU A 12 2.404 -2.534 4.420 1.00 2.77 H new ATOM 0 HD22 LEU A 12 2.941 -0.857 4.164 1.00 2.77 H new ATOM 0 HD23 LEU A 12 1.350 -1.181 4.892 1.00 2.77 H new ATOM 207 N LEU A 13 0.248 2.409 0.753 1.00 1.19 N ATOM 208 CA LEU A 13 -0.407 3.707 0.628 1.00 1.27 C ATOM 209 C LEU A 13 -1.465 3.647 -0.465 1.00 1.16 C ATOM 210 O LEU A 13 -2.635 3.956 -0.236 1.00 1.51 O ATOM 211 CB LEU A 13 0.614 4.803 0.303 1.00 1.35 C ATOM 212 CG LEU A 13 1.594 5.146 1.428 1.00 1.75 C ATOM 213 CD1 LEU A 13 2.647 6.129 0.935 1.00 2.27 C ATOM 214 CD2 LEU A 13 0.852 5.720 2.628 1.00 2.26 C ATOM 0 H LEU A 13 1.267 2.440 0.710 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.880 3.948 1.580 1.00 1.27 H new ATOM 0 HB2 LEU A 13 1.186 4.494 -0.572 1.00 1.35 H new ATOM 0 HB3 LEU A 13 0.073 5.708 0.027 1.00 1.35 H new ATOM 0 HG LEU A 13 2.094 4.229 1.739 1.00 1.75 H new ATOM 0 HD11 LEU A 13 3.336 6.362 1.747 1.00 2.27 H new ATOM 0 HD12 LEU A 13 3.200 5.685 0.107 1.00 2.27 H new ATOM 0 HD13 LEU A 13 2.161 7.044 0.598 1.00 2.27 H new ATOM 0 HD21 LEU A 13 1.565 5.958 3.417 1.00 2.26 H new ATOM 0 HD22 LEU A 13 0.325 6.626 2.330 1.00 2.26 H new ATOM 0 HD23 LEU A 13 0.134 4.987 2.996 1.00 2.26 H new ATOM 226 N LYS A 14 -1.049 3.226 -1.652 1.00 1.02 N ATOM 227 CA LYS A 14 -1.969 3.109 -2.775 1.00 1.30 C ATOM 228 C LYS A 14 -3.022 2.050 -2.481 1.00 1.38 C ATOM 229 O LYS A 14 -4.205 2.226 -2.784 1.00 1.81 O ATOM 230 CB LYS A 14 -1.213 2.756 -4.057 1.00 1.67 C ATOM 231 CG LYS A 14 -0.255 3.843 -4.515 1.00 2.27 C ATOM 232 CD LYS A 14 0.363 3.510 -5.865 1.00 2.79 C ATOM 233 CE LYS A 14 1.255 4.636 -6.364 1.00 3.38 C ATOM 234 NZ LYS A 14 0.509 5.918 -6.497 1.00 3.82 N ATOM 0 H LYS A 14 -0.086 2.961 -1.861 1.00 1.02 H new ATOM 0 HA LYS A 14 -2.462 4.070 -2.918 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -0.654 1.834 -3.897 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -1.933 2.559 -4.851 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.786 4.793 -4.581 1.00 2.27 H new ATOM 0 HG3 LYS A 14 0.534 3.970 -3.774 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.946 2.592 -5.783 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.428 3.322 -6.591 1.00 2.79 H new ATOM 0 HE2 LYS A 14 2.089 4.771 -5.675 1.00 3.38 H new ATOM 0 HE3 LYS A 14 1.680 4.362 -7.329 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 1.057 6.580 -7.083 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -0.412 5.739 -6.947 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 0.359 6.332 -5.555 1.00 3.82 H new ATOM 248 N GLN A 15 -2.575 0.954 -1.886 1.00 1.34 N ATOM 249 CA GLN A 15 -3.450 -0.153 -1.537 1.00 1.58 C ATOM 250 C GLN A 15 -4.637 0.343 -0.729 1.00 1.07 C ATOM 251 O GLN A 15 -5.735 -0.190 -0.839 1.00 1.07 O ATOM 252 CB GLN A 15 -2.684 -1.214 -0.739 1.00 2.44 C ATOM 253 CG GLN A 15 -3.485 -2.475 -0.453 1.00 3.03 C ATOM 254 CD GLN A 15 -3.816 -3.256 -1.711 1.00 3.39 C ATOM 255 OE1 GLN A 15 -4.479 -2.752 -2.613 1.00 3.98 O ATOM 256 NE2 GLN A 15 -3.349 -4.496 -1.779 1.00 3.48 N ATOM 0 H GLN A 15 -1.598 0.808 -1.632 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.814 -0.603 -2.461 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.783 -1.486 -1.288 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.362 -0.779 0.207 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -2.921 -3.112 0.228 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -4.410 -2.205 0.056 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -2.802 -4.878 -1.008 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -3.537 -5.067 -2.603 1.00 3.48 H new ATOM 265 N LEU A 16 -4.408 1.365 0.085 1.00 1.29 N ATOM 266 CA LEU A 16 -5.469 1.925 0.913 1.00 1.69 C ATOM 267 C LEU A 16 -6.706 2.222 0.068 1.00 1.44 C ATOM 268 O LEU A 16 -7.823 1.838 0.421 1.00 1.64 O ATOM 269 CB LEU A 16 -4.984 3.203 1.609 1.00 2.52 C ATOM 270 CG LEU A 16 -5.933 3.782 2.669 1.00 3.33 C ATOM 271 CD1 LEU A 16 -5.274 4.952 3.386 1.00 4.10 C ATOM 272 CD2 LEU A 16 -7.252 4.221 2.044 1.00 3.88 C ATOM 0 H LEU A 16 -3.502 1.822 0.190 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.736 1.192 1.674 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -4.024 2.996 2.081 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -4.808 3.965 0.849 1.00 2.52 H new ATOM 0 HG LEU A 16 -6.147 2.998 3.395 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -5.958 5.352 4.134 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -4.361 4.612 3.874 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -5.030 5.731 2.664 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -7.904 4.627 2.818 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -7.061 4.987 1.292 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -7.735 3.364 1.575 1.00 3.88 H new ATOM 284 N ARG A 17 -6.501 2.903 -1.054 1.00 1.58 N ATOM 285 CA ARG A 17 -7.605 3.245 -1.943 1.00 2.19 C ATOM 286 C ARG A 17 -8.289 1.984 -2.454 1.00 1.89 C ATOM 287 O ARG A 17 -9.508 1.835 -2.344 1.00 2.35 O ATOM 288 CB ARG A 17 -7.110 4.087 -3.122 1.00 2.89 C ATOM 289 CG ARG A 17 -6.392 5.361 -2.706 1.00 3.35 C ATOM 290 CD ARG A 17 -6.206 6.304 -3.886 1.00 4.06 C ATOM 291 NE ARG A 17 -5.461 7.511 -3.521 1.00 4.71 N ATOM 292 CZ ARG A 17 -4.156 7.532 -3.257 1.00 5.51 C ATOM 293 NH1 ARG A 17 -3.435 6.425 -3.367 1.00 5.81 N ATOM 294 NH2 ARG A 17 -3.569 8.669 -2.902 1.00 6.32 N ATOM 0 H ARG A 17 -5.586 3.227 -1.368 1.00 1.58 H new ATOM 0 HA ARG A 17 -8.327 3.832 -1.375 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -6.437 3.483 -3.730 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -7.960 4.349 -3.752 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -6.962 5.863 -1.924 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -5.420 5.111 -2.282 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -5.679 5.783 -4.685 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -7.182 6.587 -4.279 1.00 4.06 H new ATOM 0 HE ARG A 17 -5.974 8.391 -3.466 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -3.880 5.553 -3.655 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -2.436 6.445 -3.164 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -4.118 9.526 -2.832 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -2.569 8.685 -2.700 1.00 6.32 H new ATOM 308 N ILE A 18 -7.491 1.070 -2.993 1.00 1.49 N ATOM 309 CA ILE A 18 -8.009 -0.189 -3.507 1.00 1.87 C ATOM 310 C ILE A 18 -8.744 -0.934 -2.403 1.00 1.67 C ATOM 311 O ILE A 18 -9.760 -1.585 -2.639 1.00 2.25 O ATOM 312 CB ILE A 18 -6.877 -1.079 -4.062 1.00 2.26 C ATOM 313 CG1 ILE A 18 -6.062 -0.314 -5.112 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.449 -2.361 -4.656 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.898 -1.102 -5.675 1.00 3.38 C ATOM 0 H ILE A 18 -6.481 1.179 -3.085 1.00 1.49 H new ATOM 0 HA ILE A 18 -8.696 0.039 -4.322 1.00 1.87 H new ATOM 0 HB ILE A 18 -6.213 -1.349 -3.240 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -6.722 -0.024 -5.930 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -5.684 0.606 -4.666 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.637 -2.977 -5.043 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.986 -2.912 -3.884 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -8.134 -2.112 -5.467 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.370 -0.495 -6.411 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -4.216 -1.370 -4.868 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.269 -2.009 -6.152 1.00 3.38 H new ATOM 327 N MET A 19 -8.219 -0.816 -1.189 1.00 1.23 N ATOM 328 CA MET A 19 -8.807 -1.459 -0.025 1.00 1.79 C ATOM 329 C MET A 19 -10.169 -0.853 0.282 1.00 2.13 C ATOM 330 O MET A 19 -11.157 -1.568 0.442 1.00 2.78 O ATOM 331 CB MET A 19 -7.880 -1.314 1.182 1.00 2.11 C ATOM 332 CG MET A 19 -8.446 -1.904 2.461 1.00 2.73 C ATOM 333 SD MET A 19 -7.312 -1.748 3.855 1.00 3.57 S ATOM 334 CE MET A 19 -7.159 0.033 3.976 1.00 4.32 C ATOM 0 H MET A 19 -7.379 -0.275 -0.987 1.00 1.23 H new ATOM 0 HA MET A 19 -8.938 -2.519 -0.241 1.00 1.79 H new ATOM 0 HB2 MET A 19 -6.929 -1.798 0.959 1.00 2.11 H new ATOM 0 HB3 MET A 19 -7.670 -0.257 1.342 1.00 2.11 H new ATOM 0 HG2 MET A 19 -9.385 -1.405 2.703 1.00 2.73 H new ATOM 0 HG3 MET A 19 -8.677 -2.957 2.300 1.00 2.73 H new ATOM 0 HE1 MET A 19 -6.177 0.339 3.615 1.00 4.32 H new ATOM 0 HE2 MET A 19 -7.932 0.507 3.371 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.274 0.338 5.016 1.00 4.32 H new ATOM 344 N ARG A 20 -10.225 0.472 0.344 1.00 2.15 N ATOM 345 CA ARG A 20 -11.480 1.156 0.607 1.00 2.94 C ATOM 346 C ARG A 20 -12.484 0.757 -0.462 1.00 3.25 C ATOM 347 O ARG A 20 -13.660 0.521 -0.182 1.00 3.90 O ATOM 348 CB ARG A 20 -11.295 2.674 0.602 1.00 3.50 C ATOM 349 CG ARG A 20 -12.554 3.433 0.995 1.00 4.14 C ATOM 350 CD ARG A 20 -12.455 4.907 0.632 1.00 5.00 C ATOM 351 NE ARG A 20 -12.326 5.108 -0.813 1.00 5.53 N ATOM 352 CZ ARG A 20 -13.265 4.782 -1.698 1.00 6.35 C ATOM 353 NH1 ARG A 20 -14.414 4.268 -1.291 1.00 6.73 N ATOM 354 NH2 ARG A 20 -13.056 4.975 -2.992 1.00 7.07 N ATOM 0 H ARG A 20 -9.422 1.088 0.217 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.840 0.867 1.594 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.490 2.938 1.289 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.982 2.992 -0.393 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -13.416 2.992 0.495 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -12.721 3.332 2.067 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -13.341 5.430 0.993 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -11.596 5.348 1.138 1.00 5.00 H new ATOM 0 HE ARG A 20 -11.463 5.524 -1.163 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -14.583 4.120 -0.296 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -15.131 4.019 -1.972 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -12.174 5.374 -3.312 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -13.777 4.724 -3.668 1.00 7.07 H new ATOM 368 N LEU A 21 -11.989 0.665 -1.690 1.00 3.12 N ATOM 369 CA LEU A 21 -12.799 0.275 -2.835 1.00 3.84 C ATOM 370 C LEU A 21 -13.059 -1.233 -2.804 1.00 4.24 C ATOM 371 O LEU A 21 -12.962 -1.920 -3.820 1.00 5.01 O ATOM 372 CB LEU A 21 -12.075 0.673 -4.128 1.00 4.12 C ATOM 373 CG LEU A 21 -12.874 0.496 -5.423 1.00 4.38 C ATOM 374 CD1 LEU A 21 -14.121 1.369 -5.410 1.00 5.02 C ATOM 375 CD2 LEU A 21 -12.003 0.823 -6.628 1.00 4.86 C ATOM 0 H LEU A 21 -11.014 0.859 -1.919 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.760 0.788 -2.795 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.777 1.718 -4.048 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -11.160 0.086 -4.205 1.00 4.12 H new ATOM 0 HG LEU A 21 -13.190 -0.545 -5.495 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -14.674 1.228 -6.339 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -14.752 1.090 -4.566 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -13.831 2.416 -5.316 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -12.583 0.693 -7.542 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -11.660 1.855 -6.559 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -11.142 0.155 -6.647 1.00 4.86 H new ATOM 387 N LEU A 22 -13.383 -1.737 -1.619 1.00 4.08 N ATOM 388 CA LEU A 22 -13.652 -3.156 -1.423 1.00 4.88 C ATOM 389 C LEU A 22 -14.166 -3.395 -0.008 1.00 5.28 C ATOM 390 O LEU A 22 -15.159 -4.094 0.194 1.00 6.01 O ATOM 391 CB LEU A 22 -12.381 -3.976 -1.671 1.00 5.46 C ATOM 392 CG LEU A 22 -12.531 -5.491 -1.493 1.00 6.32 C ATOM 393 CD1 LEU A 22 -13.591 -6.041 -2.437 1.00 6.78 C ATOM 394 CD2 LEU A 22 -11.196 -6.187 -1.722 1.00 7.00 C ATOM 0 H LEU A 22 -13.466 -1.176 -0.771 1.00 4.08 H new ATOM 0 HA LEU A 22 -14.414 -3.473 -2.135 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -12.034 -3.779 -2.685 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -11.603 -3.623 -0.994 1.00 5.46 H new ATOM 0 HG LEU A 22 -12.852 -5.687 -0.470 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -13.682 -7.118 -2.295 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -14.549 -5.565 -2.226 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -13.303 -5.834 -3.468 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -11.319 -7.262 -1.592 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -10.847 -5.981 -2.734 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -10.464 -5.816 -1.004 1.00 7.00 H new ATOM 406 N THR A 23 -13.486 -2.793 0.965 1.00 5.18 N ATOM 407 CA THR A 23 -13.864 -2.916 2.368 1.00 5.93 C ATOM 408 C THR A 23 -13.757 -4.362 2.853 1.00 6.53 C ATOM 409 O THR A 23 -13.798 -5.298 2.057 1.00 6.88 O ATOM 410 CB THR A 23 -15.300 -2.400 2.604 1.00 6.18 C ATOM 411 OG1 THR A 23 -15.451 -1.104 2.012 1.00 6.08 O ATOM 412 CG2 THR A 23 -15.614 -2.315 4.091 1.00 6.65 C ATOM 0 H THR A 23 -12.664 -2.211 0.804 1.00 5.18 H new ATOM 0 HA THR A 23 -13.166 -2.304 2.939 1.00 5.93 H new ATOM 0 HB THR A 23 -15.994 -3.103 2.143 1.00 6.18 H new ATOM 0 HG1 THR A 23 -16.364 -0.780 2.162 1.00 6.08 H new ATOM 0 HG21 THR A 23 -16.631 -1.949 4.228 1.00 6.65 H new ATOM 0 HG22 THR A 23 -15.521 -3.304 4.540 1.00 6.65 H new ATOM 0 HG23 THR A 23 -14.915 -1.631 4.572 1.00 6.65 H new ATOM 420 N ARG A 24 -13.610 -4.529 4.166 1.00 6.98 N ATOM 421 CA ARG A 24 -13.490 -5.853 4.777 1.00 7.85 C ATOM 422 C ARG A 24 -12.109 -6.447 4.516 1.00 8.62 C ATOM 423 O ARG A 24 -11.984 -7.552 3.988 1.00 9.31 O ATOM 424 CB ARG A 24 -14.573 -6.802 4.250 1.00 8.36 C ATOM 425 CG ARG A 24 -15.984 -6.246 4.356 1.00 8.60 C ATOM 426 CD ARG A 24 -16.988 -7.159 3.671 1.00 9.15 C ATOM 427 NE ARG A 24 -18.339 -6.605 3.697 1.00 9.58 N ATOM 428 CZ ARG A 24 -19.379 -7.159 3.081 1.00 10.04 C ATOM 429 NH1 ARG A 24 -19.223 -8.274 2.384 1.00 10.14 N ATOM 430 NH2 ARG A 24 -20.573 -6.592 3.157 1.00 10.63 N ATOM 0 H ARG A 24 -13.571 -3.758 4.832 1.00 6.98 H new ATOM 0 HA ARG A 24 -13.625 -5.734 5.852 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -14.362 -7.034 3.206 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -14.520 -7.740 4.802 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -16.253 -6.128 5.406 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -16.022 -5.255 3.904 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -16.683 -7.322 2.637 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -16.986 -8.132 4.161 1.00 9.15 H new ATOM 0 HE ARG A 24 -18.494 -5.742 4.218 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -18.303 -8.710 2.319 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -20.023 -8.697 1.913 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -20.695 -5.730 3.688 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -21.371 -7.017 2.684 1.00 10.63 H new ATOM 444 N LEU A 25 -11.077 -5.705 4.896 1.00 8.76 N ATOM 445 CA LEU A 25 -9.701 -6.147 4.717 1.00 9.72 C ATOM 446 C LEU A 25 -8.859 -5.733 5.918 1.00 10.28 C ATOM 447 O LEU A 25 -8.966 -4.559 6.332 1.00 10.67 O ATOM 448 CB LEU A 25 -9.111 -5.549 3.436 1.00 10.09 C ATOM 449 CG LEU A 25 -9.832 -5.929 2.137 1.00 10.22 C ATOM 450 CD1 LEU A 25 -9.230 -5.181 0.954 1.00 10.59 C ATOM 451 CD2 LEU A 25 -9.768 -7.436 1.905 1.00 10.43 C ATOM 452 OXT LEU A 25 -8.116 -6.586 6.446 1.00 10.54 O ATOM 0 H LEU A 25 -11.169 -4.788 5.333 1.00 8.76 H new ATOM 0 HA LEU A 25 -9.693 -7.234 4.633 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -9.114 -4.463 3.528 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -8.069 -5.860 3.357 1.00 10.09 H new ATOM 0 HG LEU A 25 -10.879 -5.642 2.231 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -9.754 -5.463 0.041 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -9.330 -4.107 1.113 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -8.175 -5.437 0.861 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -10.286 -7.684 0.978 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -8.726 -7.749 1.834 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -10.246 -7.953 2.737 1.00 10.43 H new TER 464 LEU A 25