USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=6 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 HD1:sc= 0.0103 X(o=0.01,f=-0.38) USER MOD Single : A 1 HIS N :NH3+ 143:sc= 0.106 (180deg=0.0115) USER MOD Single : A 4 LYS NZ :NH3+ -151:sc= -1.36! (180deg=-3.91!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= -0.0232 (180deg=-0.252) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.159 F(o=-2.3!,f=-0.16) USER MOD Single : A 19 MET CE :methyl -126:sc= -1.79 (180deg=-3.28!) USER MOD Single : A 23 THR OG1 : rot -79:sc= 0.452 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -17.524 -0.805 -5.150 1.00 5.53 N ATOM 2 CA HIS A 1 -17.488 0.637 -5.563 1.00 4.99 C ATOM 3 C HIS A 1 -16.274 1.297 -4.895 1.00 4.12 C ATOM 4 O HIS A 1 -15.388 1.759 -5.582 1.00 4.17 O ATOM 5 CB HIS A 1 -18.765 1.388 -5.117 1.00 5.51 C ATOM 6 CG HIS A 1 -20.031 0.907 -5.850 1.00 6.27 C ATOM 7 ND1 HIS A 1 -20.621 -0.271 -5.721 1.00 6.69 N ATOM 8 CD2 HIS A 1 -20.804 1.606 -6.775 1.00 7.01 C ATOM 9 CE1 HIS A 1 -21.677 -0.344 -6.484 1.00 7.57 C ATOM 10 NE2 HIS A 1 -21.778 0.790 -7.112 1.00 7.76 N ATOM 0 H1 HIS A 1 -18.511 -1.104 -5.018 1.00 5.53 H new ATOM 0 H2 HIS A 1 -17.081 -1.389 -5.888 1.00 5.53 H new ATOM 0 H3 HIS A 1 -17.004 -0.923 -4.257 1.00 5.53 H new ATOM 0 HA HIS A 1 -17.424 0.687 -6.650 1.00 4.99 H new ATOM 0 HB2 HIS A 1 -18.901 1.257 -4.044 1.00 5.51 H new ATOM 0 HB3 HIS A 1 -18.633 2.455 -5.293 1.00 5.51 H new ATOM 0 HD2 HIS A 1 -20.638 2.609 -7.139 1.00 7.01 H new ATOM 0 HE1 HIS A 1 -22.343 -1.189 -6.577 1.00 7.57 H new ATOM 0 HE2 HIS A 1 -22.516 1.017 -7.779 1.00 7.76 H new ATOM 21 N VAL A 2 -16.283 1.329 -3.582 1.00 3.82 N ATOM 22 CA VAL A 2 -15.156 1.932 -2.807 1.00 3.44 C ATOM 23 C VAL A 2 -15.022 1.230 -1.448 1.00 2.76 C ATOM 24 O VAL A 2 -14.903 1.879 -0.424 1.00 3.10 O ATOM 25 CB VAL A 2 -15.394 3.455 -2.569 1.00 4.15 C ATOM 26 CG1 VAL A 2 -15.085 4.258 -3.836 1.00 4.74 C ATOM 27 CG2 VAL A 2 -16.842 3.718 -2.123 1.00 4.86 C ATOM 0 H VAL A 2 -17.038 0.955 -3.007 1.00 3.82 H new ATOM 0 HA VAL A 2 -14.242 1.803 -3.386 1.00 3.44 H new ATOM 0 HB VAL A 2 -14.719 3.778 -1.776 1.00 4.15 H new ATOM 0 HG11 VAL A 2 -15.258 5.317 -3.647 1.00 4.74 H new ATOM 0 HG12 VAL A 2 -14.043 4.105 -4.119 1.00 4.74 H new ATOM 0 HG13 VAL A 2 -15.733 3.924 -4.646 1.00 4.74 H new ATOM 0 HG21 VAL A 2 -16.985 4.787 -1.963 1.00 4.86 H new ATOM 0 HG22 VAL A 2 -17.529 3.372 -2.895 1.00 4.86 H new ATOM 0 HG23 VAL A 2 -17.040 3.182 -1.194 1.00 4.86 H new ATOM 37 N ASP A 3 -15.058 -0.082 -1.479 1.00 2.27 N ATOM 38 CA ASP A 3 -14.931 -0.862 -0.212 1.00 1.90 C ATOM 39 C ASP A 3 -13.602 -0.514 0.466 1.00 1.72 C ATOM 40 O ASP A 3 -12.582 -0.344 -0.186 1.00 2.29 O ATOM 41 CB ASP A 3 -14.972 -2.374 -0.519 1.00 2.10 C ATOM 42 CG ASP A 3 -16.399 -2.873 -0.758 1.00 2.84 C ATOM 43 OD1 ASP A 3 -16.877 -3.577 0.116 1.00 3.54 O ATOM 44 OD2 ASP A 3 -16.942 -2.521 -1.804 1.00 3.23 O ATOM 0 H ASP A 3 -15.169 -0.642 -2.324 1.00 2.27 H new ATOM 0 HA ASP A 3 -15.759 -0.610 0.451 1.00 1.90 H new ATOM 0 HB2 ASP A 3 -14.363 -2.582 -1.399 1.00 2.10 H new ATOM 0 HB3 ASP A 3 -14.530 -2.924 0.311 1.00 2.10 H new ATOM 49 N LYS A 4 -13.642 -0.437 1.772 1.00 1.46 N ATOM 50 CA LYS A 4 -12.406 -0.099 2.519 1.00 1.44 C ATOM 51 C LYS A 4 -11.332 -1.146 2.263 1.00 1.36 C ATOM 52 O LYS A 4 -10.169 -0.817 2.230 1.00 2.00 O ATOM 53 CB LYS A 4 -12.754 0.030 4.040 1.00 1.72 C ATOM 54 CG LYS A 4 -13.115 -1.289 4.754 1.00 2.36 C ATOM 55 CD LYS A 4 -11.877 -2.075 5.265 1.00 2.90 C ATOM 56 CE LYS A 4 -11.143 -1.336 6.412 1.00 3.64 C ATOM 57 NZ LYS A 4 -10.260 -0.226 5.921 1.00 4.33 N ATOM 0 H LYS A 4 -14.472 -0.593 2.344 1.00 1.46 H new ATOM 0 HA LYS A 4 -12.006 0.855 2.176 1.00 1.44 H new ATOM 0 HB2 LYS A 4 -11.903 0.479 4.552 1.00 1.72 H new ATOM 0 HB3 LYS A 4 -13.591 0.721 4.146 1.00 1.72 H new ATOM 0 HG2 LYS A 4 -13.770 -1.069 5.597 1.00 2.36 H new ATOM 0 HG3 LYS A 4 -13.680 -1.921 4.069 1.00 2.36 H new ATOM 0 HD2 LYS A 4 -12.192 -3.059 5.613 1.00 2.90 H new ATOM 0 HD3 LYS A 4 -11.185 -2.236 4.438 1.00 2.90 H new ATOM 0 HE2 LYS A 4 -11.879 -0.928 7.104 1.00 3.64 H new ATOM 0 HE3 LYS A 4 -10.541 -2.052 6.972 1.00 3.64 H new ATOM 0 HZ1 LYS A 4 -9.465 -0.098 6.579 1.00 4.33 H new ATOM 0 HZ2 LYS A 4 -9.894 -0.465 4.978 1.00 4.33 H new ATOM 0 HZ3 LYS A 4 -10.809 0.656 5.866 1.00 4.33 H new ATOM 71 N LYS A 5 -11.735 -2.378 2.078 1.00 1.08 N ATOM 72 CA LYS A 5 -10.739 -3.453 1.825 1.00 0.94 C ATOM 73 C LYS A 5 -10.031 -3.171 0.497 1.00 0.79 C ATOM 74 O LYS A 5 -8.829 -3.353 0.392 1.00 0.89 O ATOM 75 CB LYS A 5 -11.470 -4.816 1.779 1.00 1.10 C ATOM 76 CG LYS A 5 -10.486 -5.986 1.985 1.00 1.34 C ATOM 77 CD LYS A 5 -9.926 -5.953 3.428 1.00 1.57 C ATOM 78 CE LYS A 5 -8.904 -7.070 3.619 1.00 1.64 C ATOM 79 NZ LYS A 5 -8.355 -7.050 5.012 1.00 2.56 N ATOM 0 H LYS A 5 -12.709 -2.681 2.092 1.00 1.08 H new ATOM 0 HA LYS A 5 -9.995 -3.482 2.621 1.00 0.94 H new ATOM 0 HB2 LYS A 5 -12.239 -4.845 2.551 1.00 1.10 H new ATOM 0 HB3 LYS A 5 -11.976 -4.928 0.820 1.00 1.10 H new ATOM 0 HG2 LYS A 5 -10.991 -6.934 1.803 1.00 1.34 H new ATOM 0 HG3 LYS A 5 -9.669 -5.917 1.267 1.00 1.34 H new ATOM 0 HD2 LYS A 5 -9.461 -4.987 3.624 1.00 1.57 H new ATOM 0 HD3 LYS A 5 -10.739 -6.067 4.145 1.00 1.57 H new ATOM 0 HE2 LYS A 5 -9.370 -8.035 3.420 1.00 1.64 H new ATOM 0 HE3 LYS A 5 -8.092 -6.954 2.901 1.00 1.64 H new ATOM 0 HZ1 LYS A 5 -7.661 -7.817 5.123 1.00 2.56 H new ATOM 0 HZ2 LYS A 5 -7.892 -6.136 5.189 1.00 2.56 H new ATOM 0 HZ3 LYS A 5 -9.130 -7.183 5.693 1.00 2.56 H new ATOM 93 N VAL A 6 -10.794 -2.727 -0.475 1.00 0.81 N ATOM 94 CA VAL A 6 -10.216 -2.418 -1.814 1.00 0.78 C ATOM 95 C VAL A 6 -9.234 -1.255 -1.649 1.00 0.60 C ATOM 96 O VAL A 6 -8.167 -1.264 -2.236 1.00 0.58 O ATOM 97 CB VAL A 6 -11.348 -2.025 -2.797 1.00 1.03 C ATOM 98 CG1 VAL A 6 -10.744 -1.708 -4.185 1.00 1.13 C ATOM 99 CG2 VAL A 6 -12.339 -3.193 -2.946 1.00 1.24 C ATOM 0 H VAL A 6 -11.798 -2.566 -0.393 1.00 0.81 H new ATOM 0 HA VAL A 6 -9.700 -3.290 -2.216 1.00 0.78 H new ATOM 0 HB VAL A 6 -11.866 -1.149 -2.406 1.00 1.03 H new ATOM 0 HG11 VAL A 6 -11.542 -1.432 -4.875 1.00 1.13 H new ATOM 0 HG12 VAL A 6 -10.040 -0.881 -4.095 1.00 1.13 H new ATOM 0 HG13 VAL A 6 -10.224 -2.587 -4.565 1.00 1.13 H new ATOM 0 HG21 VAL A 6 -13.132 -2.911 -3.638 1.00 1.24 H new ATOM 0 HG22 VAL A 6 -11.815 -4.068 -3.332 1.00 1.24 H new ATOM 0 HG23 VAL A 6 -12.772 -3.429 -1.974 1.00 1.24 H new ATOM 109 N ALA A 7 -9.636 -0.291 -0.857 1.00 0.57 N ATOM 110 CA ALA A 7 -8.765 0.895 -0.608 1.00 0.47 C ATOM 111 C ALA A 7 -7.491 0.447 0.116 1.00 0.34 C ATOM 112 O ALA A 7 -6.403 0.815 -0.278 1.00 0.31 O ATOM 113 CB ALA A 7 -9.537 1.913 0.239 1.00 0.59 C ATOM 0 H ALA A 7 -10.533 -0.276 -0.372 1.00 0.57 H new ATOM 0 HA ALA A 7 -8.483 1.361 -1.553 1.00 0.47 H new ATOM 0 HB1 ALA A 7 -8.907 2.783 0.426 1.00 0.59 H new ATOM 0 HB2 ALA A 7 -10.436 2.223 -0.294 1.00 0.59 H new ATOM 0 HB3 ALA A 7 -9.818 1.458 1.189 1.00 0.59 H new ATOM 119 N ASP A 8 -7.652 -0.327 1.162 1.00 0.37 N ATOM 120 CA ASP A 8 -6.486 -0.837 1.939 1.00 0.35 C ATOM 121 C ASP A 8 -5.558 -1.631 1.030 1.00 0.27 C ATOM 122 O ASP A 8 -4.357 -1.499 1.127 1.00 0.29 O ATOM 123 CB ASP A 8 -6.954 -1.757 3.088 1.00 0.50 C ATOM 124 CG ASP A 8 -7.477 -0.973 4.304 1.00 0.76 C ATOM 125 OD1 ASP A 8 -8.345 -0.126 4.151 1.00 1.31 O ATOM 126 OD2 ASP A 8 -7.000 -1.252 5.390 1.00 1.20 O ATOM 0 H ASP A 8 -8.560 -0.630 1.514 1.00 0.37 H new ATOM 0 HA ASP A 8 -5.959 0.022 2.354 1.00 0.35 H new ATOM 0 HB2 ASP A 8 -7.740 -2.417 2.722 1.00 0.50 H new ATOM 0 HB3 ASP A 8 -6.125 -2.392 3.400 1.00 0.50 H new ATOM 131 N LYS A 9 -6.149 -2.438 0.180 1.00 0.31 N ATOM 132 CA LYS A 9 -5.376 -3.283 -0.777 1.00 0.38 C ATOM 133 C LYS A 9 -4.549 -2.448 -1.767 1.00 0.38 C ATOM 134 O LYS A 9 -3.770 -2.994 -2.533 1.00 0.59 O ATOM 135 CB LYS A 9 -6.370 -4.193 -1.516 1.00 0.57 C ATOM 136 CG LYS A 9 -5.625 -5.351 -2.232 1.00 1.33 C ATOM 137 CD LYS A 9 -6.623 -6.394 -2.777 1.00 1.80 C ATOM 138 CE LYS A 9 -7.469 -7.004 -1.648 1.00 2.26 C ATOM 139 NZ LYS A 9 -6.590 -7.612 -0.607 1.00 2.79 N ATOM 0 H LYS A 9 -7.161 -2.546 0.111 1.00 0.31 H new ATOM 0 HA LYS A 9 -4.654 -3.879 -0.219 1.00 0.38 H new ATOM 0 HB2 LYS A 9 -7.092 -4.601 -0.809 1.00 0.57 H new ATOM 0 HB3 LYS A 9 -6.932 -3.610 -2.245 1.00 0.57 H new ATOM 0 HG2 LYS A 9 -5.026 -4.952 -3.051 1.00 1.33 H new ATOM 0 HG3 LYS A 9 -4.936 -5.830 -1.537 1.00 1.33 H new ATOM 0 HD2 LYS A 9 -7.278 -5.924 -3.511 1.00 1.80 H new ATOM 0 HD3 LYS A 9 -6.079 -7.185 -3.294 1.00 1.80 H new ATOM 0 HE2 LYS A 9 -8.096 -6.234 -1.199 1.00 2.26 H new ATOM 0 HE3 LYS A 9 -8.138 -7.762 -2.056 1.00 2.26 H new ATOM 0 HZ1 LYS A 9 -7.159 -8.219 0.017 1.00 2.79 H new ATOM 0 HZ2 LYS A 9 -5.852 -8.183 -1.066 1.00 2.79 H new ATOM 0 HZ3 LYS A 9 -6.145 -6.858 -0.045 1.00 2.79 H new ATOM 153 N VAL A 10 -4.734 -1.155 -1.736 1.00 0.31 N ATOM 154 CA VAL A 10 -3.966 -0.276 -2.656 1.00 0.38 C ATOM 155 C VAL A 10 -3.158 0.731 -1.841 1.00 0.38 C ATOM 156 O VAL A 10 -2.003 0.955 -2.140 1.00 0.51 O ATOM 157 CB VAL A 10 -4.922 0.483 -3.600 1.00 0.44 C ATOM 158 CG1 VAL A 10 -4.105 1.379 -4.562 1.00 0.66 C ATOM 159 CG2 VAL A 10 -5.737 -0.522 -4.426 1.00 0.57 C ATOM 0 H VAL A 10 -5.383 -0.673 -1.114 1.00 0.31 H new ATOM 0 HA VAL A 10 -3.296 -0.894 -3.253 1.00 0.38 H new ATOM 0 HB VAL A 10 -5.593 1.101 -3.004 1.00 0.44 H new ATOM 0 HG11 VAL A 10 -4.784 1.913 -5.227 1.00 0.66 H new ATOM 0 HG12 VAL A 10 -3.523 2.097 -3.984 1.00 0.66 H new ATOM 0 HG13 VAL A 10 -3.432 0.759 -5.153 1.00 0.66 H new ATOM 0 HG21 VAL A 10 -6.411 0.016 -5.092 1.00 0.57 H new ATOM 0 HG22 VAL A 10 -5.061 -1.140 -5.017 1.00 0.57 H new ATOM 0 HG23 VAL A 10 -6.318 -1.157 -3.757 1.00 0.57 H new ATOM 169 N LEU A 11 -3.769 1.311 -0.846 1.00 0.32 N ATOM 170 CA LEU A 11 -3.061 2.303 -0.006 1.00 0.40 C ATOM 171 C LEU A 11 -2.048 1.664 0.941 1.00 0.42 C ATOM 172 O LEU A 11 -0.854 1.807 0.751 1.00 0.51 O ATOM 173 CB LEU A 11 -4.125 3.096 0.801 1.00 0.45 C ATOM 174 CG LEU A 11 -3.484 4.038 1.852 1.00 0.56 C ATOM 175 CD1 LEU A 11 -2.683 5.146 1.156 1.00 0.66 C ATOM 176 CD2 LEU A 11 -4.586 4.654 2.718 1.00 0.65 C ATOM 0 H LEU A 11 -4.738 1.135 -0.580 1.00 0.32 H new ATOM 0 HA LEU A 11 -2.490 2.963 -0.659 1.00 0.40 H new ATOM 0 HB2 LEU A 11 -4.735 3.683 0.115 1.00 0.45 H new ATOM 0 HB3 LEU A 11 -4.793 2.396 1.303 1.00 0.45 H new ATOM 0 HG LEU A 11 -2.804 3.463 2.481 1.00 0.56 H new ATOM 0 HD11 LEU A 11 -2.239 5.800 1.906 1.00 0.66 H new ATOM 0 HD12 LEU A 11 -1.894 4.699 0.551 1.00 0.66 H new ATOM 0 HD13 LEU A 11 -3.346 5.727 0.516 1.00 0.66 H new ATOM 0 HD21 LEU A 11 -4.139 5.317 3.458 1.00 0.65 H new ATOM 0 HD22 LEU A 11 -5.269 5.223 2.087 1.00 0.65 H new ATOM 0 HD23 LEU A 11 -5.136 3.861 3.226 1.00 0.65 H new ATOM 188 N LEU A 12 -2.544 0.966 1.929 1.00 0.41 N ATOM 189 CA LEU A 12 -1.648 0.312 2.922 1.00 0.48 C ATOM 190 C LEU A 12 -0.963 -0.933 2.369 1.00 0.50 C ATOM 191 O LEU A 12 0.229 -1.116 2.537 1.00 0.60 O ATOM 192 CB LEU A 12 -2.470 -0.076 4.179 1.00 0.57 C ATOM 193 CG LEU A 12 -3.190 1.131 4.837 1.00 0.94 C ATOM 194 CD1 LEU A 12 -3.987 0.636 6.061 1.00 1.57 C ATOM 195 CD2 LEU A 12 -2.176 2.192 5.295 1.00 1.60 C ATOM 0 H LEU A 12 -3.541 0.821 2.090 1.00 0.41 H new ATOM 0 HA LEU A 12 -0.867 1.030 3.173 1.00 0.48 H new ATOM 0 HB2 LEU A 12 -3.211 -0.826 3.903 1.00 0.57 H new ATOM 0 HB3 LEU A 12 -1.807 -0.538 4.910 1.00 0.57 H new ATOM 0 HG LEU A 12 -3.858 1.581 4.102 1.00 0.94 H new ATOM 0 HD11 LEU A 12 -4.496 1.479 6.529 1.00 1.57 H new ATOM 0 HD12 LEU A 12 -4.724 -0.101 5.742 1.00 1.57 H new ATOM 0 HD13 LEU A 12 -3.305 0.180 6.779 1.00 1.57 H new ATOM 0 HD21 LEU A 12 -2.705 3.028 5.753 1.00 1.60 H new ATOM 0 HD22 LEU A 12 -1.493 1.753 6.022 1.00 1.60 H new ATOM 0 HD23 LEU A 12 -1.609 2.549 4.435 1.00 1.60 H new ATOM 207 N LEU A 13 -1.732 -1.757 1.716 1.00 0.46 N ATOM 208 CA LEU A 13 -1.211 -3.018 1.126 1.00 0.56 C ATOM 209 C LEU A 13 -0.027 -2.755 0.202 1.00 0.72 C ATOM 210 O LEU A 13 0.995 -3.414 0.297 1.00 1.31 O ATOM 211 CB LEU A 13 -2.380 -3.681 0.389 1.00 0.57 C ATOM 212 CG LEU A 13 -2.283 -5.214 0.192 1.00 0.58 C ATOM 213 CD1 LEU A 13 -1.352 -5.574 -0.968 1.00 1.04 C ATOM 214 CD2 LEU A 13 -1.799 -5.897 1.482 1.00 0.98 C ATOM 0 H LEU A 13 -2.729 -1.603 1.563 1.00 0.46 H new ATOM 0 HA LEU A 13 -0.832 -3.681 1.904 1.00 0.56 H new ATOM 0 HB2 LEU A 13 -3.297 -3.463 0.936 1.00 0.57 H new ATOM 0 HB3 LEU A 13 -2.475 -3.215 -0.592 1.00 0.57 H new ATOM 0 HG LEU A 13 -3.283 -5.575 -0.050 1.00 0.58 H new ATOM 0 HD11 LEU A 13 -1.308 -6.658 -1.077 1.00 1.04 H new ATOM 0 HD12 LEU A 13 -1.731 -5.132 -1.889 1.00 1.04 H new ATOM 0 HD13 LEU A 13 -0.353 -5.189 -0.765 1.00 1.04 H new ATOM 0 HD21 LEU A 13 -1.738 -6.974 1.323 1.00 0.98 H new ATOM 0 HD22 LEU A 13 -0.815 -5.513 1.750 1.00 0.98 H new ATOM 0 HD23 LEU A 13 -2.501 -5.689 2.289 1.00 0.98 H new ATOM 226 N LYS A 14 -0.181 -1.790 -0.671 1.00 0.52 N ATOM 227 CA LYS A 14 0.925 -1.464 -1.614 1.00 0.60 C ATOM 228 C LYS A 14 2.005 -0.705 -0.843 1.00 0.63 C ATOM 229 O LYS A 14 3.180 -0.881 -1.121 1.00 0.81 O ATOM 230 CB LYS A 14 0.390 -0.595 -2.764 1.00 0.64 C ATOM 231 CG LYS A 14 1.476 -0.370 -3.840 1.00 1.24 C ATOM 232 CD LYS A 14 0.992 0.622 -4.916 1.00 1.72 C ATOM 233 CE LYS A 14 -0.209 0.055 -5.697 1.00 1.89 C ATOM 234 NZ LYS A 14 -0.595 0.989 -6.806 1.00 2.51 N ATOM 0 H LYS A 14 -1.021 -1.219 -0.769 1.00 0.52 H new ATOM 0 HA LYS A 14 1.342 -2.378 -2.037 1.00 0.60 H new ATOM 0 HB2 LYS A 14 -0.479 -1.076 -3.214 1.00 0.64 H new ATOM 0 HB3 LYS A 14 0.056 0.366 -2.373 1.00 0.64 H new ATOM 0 HG2 LYS A 14 2.384 0.011 -3.371 1.00 1.24 H new ATOM 0 HG3 LYS A 14 1.733 -1.321 -4.307 1.00 1.24 H new ATOM 0 HD2 LYS A 14 0.711 1.564 -4.446 1.00 1.72 H new ATOM 0 HD3 LYS A 14 1.807 0.841 -5.606 1.00 1.72 H new ATOM 0 HE2 LYS A 14 0.044 -0.923 -6.107 1.00 1.89 H new ATOM 0 HE3 LYS A 14 -1.054 -0.090 -5.024 1.00 1.89 H new ATOM 0 HZ1 LYS A 14 -1.406 0.595 -7.325 1.00 2.51 H new ATOM 0 HZ2 LYS A 14 -0.855 1.913 -6.407 1.00 2.51 H new ATOM 0 HZ3 LYS A 14 0.208 1.107 -7.456 1.00 2.51 H new ATOM 248 N GLN A 15 1.591 0.115 0.103 1.00 0.57 N ATOM 249 CA GLN A 15 2.572 0.893 0.904 1.00 0.63 C ATOM 250 C GLN A 15 3.592 -0.028 1.549 1.00 0.54 C ATOM 251 O GLN A 15 4.718 0.372 1.746 1.00 0.50 O ATOM 252 CB GLN A 15 1.825 1.721 1.952 1.00 0.74 C ATOM 253 CG GLN A 15 2.790 2.666 2.711 1.00 0.89 C ATOM 254 CD GLN A 15 2.054 3.891 3.251 1.00 0.95 C ATOM 255 OE1 GLN A 15 0.799 4.079 2.940 1.00 1.36 O flip ATOM 256 NE2 GLN A 15 2.622 4.696 3.964 1.00 1.00 N flip ATOM 0 H GLN A 15 0.613 0.272 0.347 1.00 0.57 H new ATOM 0 HA GLN A 15 3.119 1.570 0.248 1.00 0.63 H new ATOM 0 HB2 GLN A 15 1.044 2.307 1.467 1.00 0.74 H new ATOM 0 HB3 GLN A 15 1.331 1.056 2.660 1.00 0.74 H new ATOM 0 HG2 GLN A 15 3.257 2.127 3.535 1.00 0.89 H new ATOM 0 HG3 GLN A 15 3.591 2.985 2.044 1.00 0.89 H new ATOM 0 HE21 GLN A 15 3.602 4.556 4.211 1.00 1.00 H new ATOM 0 HE22 GLN A 15 2.119 5.511 4.315 1.00 1.00 H new ATOM 265 N LEU A 16 3.180 -1.229 1.868 1.00 0.56 N ATOM 266 CA LEU A 16 4.115 -2.215 2.487 1.00 0.54 C ATOM 267 C LEU A 16 5.355 -2.324 1.578 1.00 0.43 C ATOM 268 O LEU A 16 6.479 -2.373 2.042 1.00 0.46 O ATOM 269 CB LEU A 16 3.445 -3.597 2.597 1.00 0.64 C ATOM 270 CG LEU A 16 2.146 -3.563 3.430 1.00 0.91 C ATOM 271 CD1 LEU A 16 1.518 -4.960 3.455 1.00 1.35 C ATOM 272 CD2 LEU A 16 2.423 -3.090 4.864 1.00 1.28 C ATOM 0 H LEU A 16 2.229 -1.570 1.725 1.00 0.56 H new ATOM 0 HA LEU A 16 4.391 -1.884 3.488 1.00 0.54 H new ATOM 0 HB2 LEU A 16 3.221 -3.969 1.597 1.00 0.64 H new ATOM 0 HB3 LEU A 16 4.144 -4.300 3.049 1.00 0.64 H new ATOM 0 HG LEU A 16 1.456 -2.857 2.967 1.00 0.91 H new ATOM 0 HD11 LEU A 16 0.601 -4.936 4.043 1.00 1.35 H new ATOM 0 HD12 LEU A 16 1.288 -5.274 2.437 1.00 1.35 H new ATOM 0 HD13 LEU A 16 2.218 -5.666 3.903 1.00 1.35 H new ATOM 0 HD21 LEU A 16 1.491 -3.075 5.429 1.00 1.28 H new ATOM 0 HD22 LEU A 16 3.126 -3.771 5.342 1.00 1.28 H new ATOM 0 HD23 LEU A 16 2.849 -2.087 4.840 1.00 1.28 H new ATOM 284 N ARG A 17 5.092 -2.350 0.290 1.00 0.43 N ATOM 285 CA ARG A 17 6.191 -2.451 -0.704 1.00 0.45 C ATOM 286 C ARG A 17 6.740 -1.041 -0.965 1.00 0.36 C ATOM 287 O ARG A 17 7.930 -0.876 -1.171 1.00 0.36 O ATOM 288 CB ARG A 17 5.664 -3.066 -2.021 1.00 0.68 C ATOM 289 CG ARG A 17 5.292 -4.547 -1.831 1.00 1.16 C ATOM 290 CD ARG A 17 5.055 -5.189 -3.211 1.00 1.67 C ATOM 291 NE ARG A 17 4.827 -6.663 -3.045 1.00 2.32 N ATOM 292 CZ ARG A 17 3.691 -7.184 -2.628 1.00 3.04 C ATOM 293 NH1 ARG A 17 2.661 -6.411 -2.391 1.00 3.36 N ATOM 294 NH2 ARG A 17 3.632 -8.481 -2.462 1.00 3.96 N ATOM 0 H ARG A 17 4.154 -2.305 -0.109 1.00 0.43 H new ATOM 0 HA ARG A 17 6.982 -3.095 -0.318 1.00 0.45 H new ATOM 0 HB2 ARG A 17 4.791 -2.509 -2.362 1.00 0.68 H new ATOM 0 HB3 ARG A 17 6.423 -2.975 -2.798 1.00 0.68 H new ATOM 0 HG2 ARG A 17 6.090 -5.071 -1.305 1.00 1.16 H new ATOM 0 HG3 ARG A 17 4.395 -4.634 -1.217 1.00 1.16 H new ATOM 0 HD2 ARG A 17 4.193 -4.729 -3.695 1.00 1.67 H new ATOM 0 HD3 ARG A 17 5.915 -5.014 -3.858 1.00 1.67 H new ATOM 0 HE ARG A 17 5.594 -7.297 -3.267 1.00 2.32 H new ATOM 0 HH11 ARG A 17 2.737 -5.403 -2.529 1.00 3.36 H new ATOM 0 HH12 ARG A 17 1.783 -6.817 -2.068 1.00 3.36 H new ATOM 0 HH21 ARG A 17 4.451 -9.058 -2.654 1.00 3.96 H new ATOM 0 HH22 ARG A 17 2.767 -8.915 -2.140 1.00 3.96 H new ATOM 308 N ILE A 18 5.864 -0.064 -0.961 1.00 0.37 N ATOM 309 CA ILE A 18 6.296 1.351 -1.194 1.00 0.38 C ATOM 310 C ILE A 18 7.383 1.709 -0.180 1.00 0.28 C ATOM 311 O ILE A 18 8.371 2.309 -0.547 1.00 0.32 O ATOM 312 CB ILE A 18 5.096 2.329 -1.039 1.00 0.52 C ATOM 313 CG1 ILE A 18 4.068 2.049 -2.179 1.00 0.66 C ATOM 314 CG2 ILE A 18 5.570 3.787 -1.124 1.00 0.60 C ATOM 315 CD1 ILE A 18 2.830 2.956 -2.107 1.00 0.83 C ATOM 0 H ILE A 18 4.863 -0.187 -0.806 1.00 0.37 H new ATOM 0 HA ILE A 18 6.682 1.442 -2.209 1.00 0.38 H new ATOM 0 HB ILE A 18 4.633 2.173 -0.065 1.00 0.52 H new ATOM 0 HG12 ILE A 18 4.557 2.187 -3.143 1.00 0.66 H new ATOM 0 HG13 ILE A 18 3.752 1.007 -2.128 1.00 0.66 H new ATOM 0 HG21 ILE A 18 4.715 4.454 -1.013 1.00 0.60 H new ATOM 0 HG22 ILE A 18 6.289 3.983 -0.328 1.00 0.60 H new ATOM 0 HG23 ILE A 18 6.043 3.960 -2.091 1.00 0.60 H new ATOM 0 HD11 ILE A 18 2.153 2.713 -2.926 1.00 0.83 H new ATOM 0 HD12 ILE A 18 2.320 2.801 -1.156 1.00 0.83 H new ATOM 0 HD13 ILE A 18 3.138 3.999 -2.188 1.00 0.83 H new ATOM 327 N MET A 19 7.188 1.349 1.064 1.00 0.29 N ATOM 328 CA MET A 19 8.203 1.653 2.115 1.00 0.37 C ATOM 329 C MET A 19 9.538 1.014 1.726 1.00 0.36 C ATOM 330 O MET A 19 10.591 1.611 1.861 1.00 0.46 O ATOM 331 CB MET A 19 7.757 1.093 3.468 1.00 0.57 C ATOM 332 CG MET A 19 6.495 1.779 4.009 1.00 1.08 C ATOM 333 SD MET A 19 6.010 1.210 5.657 1.00 2.26 S ATOM 334 CE MET A 19 5.669 -0.530 5.293 1.00 2.74 C ATOM 0 H MET A 19 6.361 0.853 1.398 1.00 0.29 H new ATOM 0 HA MET A 19 8.312 2.734 2.197 1.00 0.37 H new ATOM 0 HB2 MET A 19 7.570 0.024 3.370 1.00 0.57 H new ATOM 0 HB3 MET A 19 8.566 1.210 4.189 1.00 0.57 H new ATOM 0 HG2 MET A 19 6.662 2.856 4.040 1.00 1.08 H new ATOM 0 HG3 MET A 19 5.672 1.604 3.317 1.00 1.08 H new ATOM 0 HE1 MET A 19 4.664 -0.782 5.631 1.00 2.74 H new ATOM 0 HE2 MET A 19 5.743 -0.698 4.219 1.00 2.74 H new ATOM 0 HE3 MET A 19 6.394 -1.159 5.810 1.00 2.74 H new ATOM 344 N ARG A 20 9.456 -0.202 1.247 1.00 0.38 N ATOM 345 CA ARG A 20 10.688 -0.946 0.823 1.00 0.56 C ATOM 346 C ARG A 20 11.332 -0.194 -0.354 1.00 0.59 C ATOM 347 O ARG A 20 12.541 -0.126 -0.473 1.00 0.78 O ATOM 348 CB ARG A 20 10.319 -2.368 0.365 1.00 0.66 C ATOM 349 CG ARG A 20 9.532 -3.132 1.443 1.00 1.10 C ATOM 350 CD ARG A 20 9.003 -4.447 0.836 1.00 1.64 C ATOM 351 NE ARG A 20 7.965 -5.029 1.747 1.00 2.22 N ATOM 352 CZ ARG A 20 7.237 -6.076 1.426 1.00 2.98 C ATOM 353 NH1 ARG A 20 7.333 -6.589 0.228 1.00 3.39 N ATOM 354 NH2 ARG A 20 6.429 -6.588 2.315 1.00 3.85 N ATOM 0 H ARG A 20 8.583 -0.717 1.130 1.00 0.38 H new ATOM 0 HA ARG A 20 11.379 -1.011 1.663 1.00 0.56 H new ATOM 0 HB2 ARG A 20 9.725 -2.313 -0.547 1.00 0.66 H new ATOM 0 HB3 ARG A 20 11.228 -2.918 0.121 1.00 0.66 H new ATOM 0 HG2 ARG A 20 10.173 -3.343 2.299 1.00 1.10 H new ATOM 0 HG3 ARG A 20 8.703 -2.524 1.807 1.00 1.10 H new ATOM 0 HD2 ARG A 20 8.576 -4.260 -0.149 1.00 1.64 H new ATOM 0 HD3 ARG A 20 9.822 -5.154 0.700 1.00 1.64 H new ATOM 0 HE ARG A 20 7.817 -4.593 2.657 1.00 2.22 H new ATOM 0 HH11 ARG A 20 7.971 -6.177 -0.453 1.00 3.39 H new ATOM 0 HH12 ARG A 20 6.770 -7.401 -0.026 1.00 3.39 H new ATOM 0 HH21 ARG A 20 6.368 -6.176 3.246 1.00 3.85 H new ATOM 0 HH22 ARG A 20 5.859 -7.400 2.078 1.00 3.85 H new ATOM 368 N LEU A 21 10.485 0.337 -1.199 1.00 0.49 N ATOM 369 CA LEU A 21 10.952 1.103 -2.390 1.00 0.64 C ATOM 370 C LEU A 21 11.640 2.387 -1.911 1.00 0.72 C ATOM 371 O LEU A 21 12.691 2.734 -2.412 1.00 0.93 O ATOM 372 CB LEU A 21 9.718 1.410 -3.271 1.00 0.66 C ATOM 373 CG LEU A 21 10.078 1.685 -4.756 1.00 1.10 C ATOM 374 CD1 LEU A 21 8.787 1.624 -5.588 1.00 1.78 C ATOM 375 CD2 LEU A 21 10.709 3.077 -4.942 1.00 1.90 C ATOM 0 H LEU A 21 9.471 0.269 -1.110 1.00 0.49 H new ATOM 0 HA LEU A 21 11.672 0.535 -2.979 1.00 0.64 H new ATOM 0 HB2 LEU A 21 9.026 0.569 -3.222 1.00 0.66 H new ATOM 0 HB3 LEU A 21 9.196 2.276 -2.864 1.00 0.66 H new ATOM 0 HG LEU A 21 10.801 0.935 -5.077 1.00 1.10 H new ATOM 0 HD11 LEU A 21 9.020 1.815 -6.636 1.00 1.78 H new ATOM 0 HD12 LEU A 21 8.338 0.636 -5.490 1.00 1.78 H new ATOM 0 HD13 LEU A 21 8.087 2.378 -5.229 1.00 1.78 H new ATOM 0 HD21 LEU A 21 10.947 3.231 -5.995 1.00 1.90 H new ATOM 0 HD22 LEU A 21 10.006 3.842 -4.613 1.00 1.90 H new ATOM 0 HD23 LEU A 21 11.622 3.145 -4.350 1.00 1.90 H new ATOM 387 N LEU A 22 11.025 3.050 -0.967 1.00 0.62 N ATOM 388 CA LEU A 22 11.602 4.314 -0.416 1.00 0.77 C ATOM 389 C LEU A 22 12.946 4.033 0.266 1.00 0.88 C ATOM 390 O LEU A 22 13.901 4.759 0.067 1.00 1.10 O ATOM 391 CB LEU A 22 10.630 4.929 0.615 1.00 0.76 C ATOM 392 CG LEU A 22 9.251 5.291 0.011 1.00 1.00 C ATOM 393 CD1 LEU A 22 8.333 5.810 1.131 1.00 1.43 C ATOM 394 CD2 LEU A 22 9.391 6.364 -1.077 1.00 1.33 C ATOM 0 H LEU A 22 10.138 2.767 -0.549 1.00 0.62 H new ATOM 0 HA LEU A 22 11.755 5.012 -1.239 1.00 0.77 H new ATOM 0 HB2 LEU A 22 10.487 4.225 1.435 1.00 0.76 H new ATOM 0 HB3 LEU A 22 11.081 5.826 1.040 1.00 0.76 H new ATOM 0 HG LEU A 22 8.823 4.398 -0.444 1.00 1.00 H new ATOM 0 HD11 LEU A 22 7.359 6.067 0.714 1.00 1.43 H new ATOM 0 HD12 LEU A 22 8.210 5.036 1.889 1.00 1.43 H new ATOM 0 HD13 LEU A 22 8.778 6.695 1.586 1.00 1.43 H new ATOM 0 HD21 LEU A 22 8.408 6.600 -1.484 1.00 1.33 H new ATOM 0 HD22 LEU A 22 9.830 7.264 -0.646 1.00 1.33 H new ATOM 0 HD23 LEU A 22 10.034 5.992 -1.874 1.00 1.33 H new ATOM 406 N THR A 23 12.975 2.991 1.058 1.00 0.81 N ATOM 407 CA THR A 23 14.235 2.628 1.768 1.00 1.02 C ATOM 408 C THR A 23 15.267 2.020 0.826 1.00 1.23 C ATOM 409 O THR A 23 16.450 2.204 1.038 1.00 1.86 O ATOM 410 CB THR A 23 13.939 1.614 2.911 1.00 1.02 C ATOM 411 OG1 THR A 23 13.131 0.565 2.390 1.00 1.14 O ATOM 412 CG2 THR A 23 13.138 2.281 4.038 1.00 1.02 C ATOM 0 H THR A 23 12.181 2.378 1.242 1.00 0.81 H new ATOM 0 HA THR A 23 14.644 3.551 2.179 1.00 1.02 H new ATOM 0 HB THR A 23 14.889 1.246 3.298 1.00 1.02 H new ATOM 0 HG1 THR A 23 12.200 0.867 2.333 1.00 1.14 H new ATOM 0 HG21 THR A 23 12.943 1.553 4.826 1.00 1.02 H new ATOM 0 HG22 THR A 23 13.710 3.114 4.447 1.00 1.02 H new ATOM 0 HG23 THR A 23 12.192 2.650 3.643 1.00 1.02 H new ATOM 420 N ARG A 24 14.788 1.314 -0.170 1.00 1.49 N ATOM 421 CA ARG A 24 15.671 0.651 -1.177 1.00 1.71 C ATOM 422 C ARG A 24 16.520 -0.401 -0.479 1.00 1.81 C ATOM 423 O ARG A 24 17.730 -0.402 -0.587 1.00 2.14 O ATOM 424 CB ARG A 24 16.597 1.695 -1.880 1.00 2.04 C ATOM 425 CG ARG A 24 15.827 2.706 -2.752 1.00 2.31 C ATOM 426 CD ARG A 24 15.445 2.105 -4.131 1.00 2.49 C ATOM 427 NE ARG A 24 14.428 1.015 -3.978 1.00 2.92 N ATOM 428 CZ ARG A 24 13.802 0.458 -4.984 1.00 3.63 C ATOM 429 NH1 ARG A 24 13.824 1.036 -6.152 1.00 4.05 N ATOM 430 NH2 ARG A 24 13.159 -0.661 -4.786 1.00 4.38 N ATOM 0 H ARG A 24 13.791 1.167 -0.329 1.00 1.49 H new ATOM 0 HA ARG A 24 15.047 0.182 -1.938 1.00 1.71 H new ATOM 0 HB2 ARG A 24 17.163 2.237 -1.122 1.00 2.04 H new ATOM 0 HB3 ARG A 24 17.321 1.168 -2.501 1.00 2.04 H new ATOM 0 HG2 ARG A 24 14.924 3.022 -2.230 1.00 2.31 H new ATOM 0 HG3 ARG A 24 16.437 3.597 -2.900 1.00 2.31 H new ATOM 0 HD2 ARG A 24 15.049 2.889 -4.776 1.00 2.49 H new ATOM 0 HD3 ARG A 24 16.336 1.710 -4.619 1.00 2.49 H new ATOM 0 HE ARG A 24 14.211 0.688 -3.036 1.00 2.92 H new ATOM 0 HH11 ARG A 24 14.326 1.915 -6.277 1.00 4.05 H new ATOM 0 HH12 ARG A 24 13.339 0.609 -6.941 1.00 4.05 H new ATOM 0 HH21 ARG A 24 13.150 -1.087 -3.859 1.00 4.38 H new ATOM 0 HH22 ARG A 24 12.666 -1.109 -5.558 1.00 4.38 H new ATOM 444 N LEU A 25 15.813 -1.258 0.217 1.00 1.70 N ATOM 445 CA LEU A 25 16.467 -2.367 0.969 1.00 1.94 C ATOM 446 C LEU A 25 17.292 -3.255 0.010 1.00 2.34 C ATOM 447 O LEU A 25 18.507 -3.215 0.137 1.00 2.75 O ATOM 448 CB LEU A 25 15.389 -3.235 1.665 1.00 2.24 C ATOM 449 CG LEU A 25 14.533 -2.449 2.684 1.00 2.53 C ATOM 450 CD1 LEU A 25 13.428 -3.374 3.244 1.00 3.18 C ATOM 451 CD2 LEU A 25 15.408 -1.956 3.852 1.00 2.94 C ATOM 452 OXT LEU A 25 16.677 -3.929 -0.807 1.00 2.85 O ATOM 0 H LEU A 25 14.796 -1.233 0.295 1.00 1.70 H new ATOM 0 HA LEU A 25 17.132 -1.934 1.717 1.00 1.94 H new ATOM 0 HB2 LEU A 25 14.734 -3.665 0.907 1.00 2.24 H new ATOM 0 HB3 LEU A 25 15.876 -4.066 2.175 1.00 2.24 H new ATOM 0 HG LEU A 25 14.089 -1.590 2.181 1.00 2.53 H new ATOM 0 HD11 LEU A 25 12.822 -2.823 3.963 1.00 3.18 H new ATOM 0 HD12 LEU A 25 12.795 -3.721 2.427 1.00 3.18 H new ATOM 0 HD13 LEU A 25 13.886 -4.231 3.737 1.00 3.18 H new ATOM 0 HD21 LEU A 25 14.791 -1.404 4.561 1.00 2.94 H new ATOM 0 HD22 LEU A 25 15.861 -2.811 4.354 1.00 2.94 H new ATOM 0 HD23 LEU A 25 16.192 -1.303 3.469 1.00 2.94 H new TER 464 LEU A 25