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 HD1:sc= -0.313 X(o=-0.31,f=-0.31) USER MOD Single : A 1 HIS N :NH3+ 174:sc= 0 (180deg=-0.0559) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.0261 (180deg=-0.306) USER MOD Single : A 5 LYS NZ :NH3+ 134:sc= -0.0315 (180deg=-0.295) USER MOD Single : A 9 LYS NZ :NH3+ 163:sc= -0.0746 (180deg=-0.561) USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -3.41! (180deg=-3.77!) USER MOD Single : A 15 GLN :FLIP amide:sc= -2.47! F(o=-3.3,f=-2.5!) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 15.585 2.310 -5.975 1.00 8.18 N ATOM 2 CA HIS A 1 14.538 1.520 -5.279 1.00 7.79 C ATOM 3 C HIS A 1 14.371 0.143 -5.920 1.00 6.88 C ATOM 4 O HIS A 1 13.253 -0.345 -6.082 1.00 6.75 O ATOM 5 CB HIS A 1 13.209 2.292 -5.320 1.00 8.46 C ATOM 6 CG HIS A 1 12.643 2.477 -6.697 1.00 9.04 C ATOM 7 ND1 HIS A 1 13.066 3.463 -7.568 1.00 9.43 N ATOM 8 CD2 HIS A 1 11.688 1.780 -7.361 1.00 9.56 C ATOM 9 CE1 HIS A 1 12.396 3.362 -8.703 1.00 10.13 C ATOM 10 NE2 HIS A 1 11.556 2.351 -8.604 1.00 10.21 N ATOM 0 H1 HIS A 1 15.608 3.274 -5.586 1.00 8.18 H new ATOM 0 H2 HIS A 1 16.511 1.858 -5.835 1.00 8.18 H new ATOM 0 H3 HIS A 1 15.370 2.351 -6.992 1.00 8.18 H new ATOM 0 HA HIS A 1 14.842 1.369 -4.243 1.00 7.79 H new ATOM 0 HB2 HIS A 1 12.478 1.765 -4.707 1.00 8.46 H new ATOM 0 HB3 HIS A 1 13.358 3.272 -4.867 1.00 8.46 H new ATOM 0 HD2 HIS A 1 11.134 0.933 -6.983 1.00 9.56 H new ATOM 0 HE1 HIS A 1 12.517 4.000 -9.566 1.00 10.13 H new ATOM 0 HE2 HIS A 1 10.912 2.042 -9.332 1.00 10.21 H new ATOM 21 N VAL A 2 15.490 -0.483 -6.278 1.00 6.57 N ATOM 22 CA VAL A 2 15.468 -1.809 -6.891 1.00 6.00 C ATOM 23 C VAL A 2 15.223 -2.886 -5.835 1.00 5.36 C ATOM 24 O VAL A 2 15.953 -3.869 -5.742 1.00 5.72 O ATOM 25 CB VAL A 2 16.782 -2.101 -7.649 1.00 6.61 C ATOM 26 CG1 VAL A 2 16.928 -1.163 -8.840 1.00 6.96 C ATOM 27 CG2 VAL A 2 17.984 -1.979 -6.721 1.00 7.14 C ATOM 0 H VAL A 2 16.424 -0.093 -6.154 1.00 6.57 H new ATOM 0 HA VAL A 2 14.649 -1.825 -7.611 1.00 6.00 H new ATOM 0 HB VAL A 2 16.742 -3.126 -8.017 1.00 6.61 H new ATOM 0 HG11 VAL A 2 17.859 -1.382 -9.363 1.00 6.96 H new ATOM 0 HG12 VAL A 2 16.088 -1.304 -9.520 1.00 6.96 H new ATOM 0 HG13 VAL A 2 16.942 -0.131 -8.490 1.00 6.96 H new ATOM 0 HG21 VAL A 2 18.897 -2.189 -7.278 1.00 7.14 H new ATOM 0 HG22 VAL A 2 18.030 -0.968 -6.317 1.00 7.14 H new ATOM 0 HG23 VAL A 2 17.886 -2.693 -5.903 1.00 7.14 H new ATOM 37 N ASP A 3 14.184 -2.676 -5.041 1.00 4.80 N ATOM 38 CA ASP A 3 13.812 -3.597 -3.976 1.00 4.57 C ATOM 39 C ASP A 3 12.306 -3.506 -3.736 1.00 3.91 C ATOM 40 O ASP A 3 11.708 -2.446 -3.922 1.00 4.19 O ATOM 41 CB ASP A 3 14.604 -3.274 -2.702 1.00 4.92 C ATOM 42 CG ASP A 3 14.040 -3.947 -1.468 1.00 5.34 C ATOM 43 OD1 ASP A 3 14.639 -4.935 -0.997 1.00 5.78 O ATOM 44 OD2 ASP A 3 12.984 -3.491 -0.981 1.00 5.56 O ATOM 0 H ASP A 3 13.574 -1.862 -5.116 1.00 4.80 H new ATOM 0 HA ASP A 3 14.055 -4.619 -4.266 1.00 4.57 H new ATOM 0 HB2 ASP A 3 15.640 -3.584 -2.837 1.00 4.92 H new ATOM 0 HB3 ASP A 3 14.611 -2.195 -2.549 1.00 4.92 H new ATOM 49 N LYS A 4 11.693 -4.627 -3.375 1.00 3.50 N ATOM 50 CA LYS A 4 10.248 -4.684 -3.161 1.00 3.23 C ATOM 51 C LYS A 4 9.777 -3.816 -1.998 1.00 2.56 C ATOM 52 O LYS A 4 8.767 -3.134 -2.109 1.00 2.97 O ATOM 53 CB LYS A 4 9.798 -6.130 -2.939 1.00 3.82 C ATOM 54 CG LYS A 4 9.696 -6.943 -4.222 1.00 4.30 C ATOM 55 CD LYS A 4 11.031 -7.031 -4.948 1.00 4.96 C ATOM 56 CE LYS A 4 10.898 -7.782 -6.264 1.00 5.64 C ATOM 57 NZ LYS A 4 9.985 -7.083 -7.210 1.00 6.36 N ATOM 0 H LYS A 4 12.174 -5.513 -3.223 1.00 3.50 H new ATOM 0 HA LYS A 4 9.790 -4.284 -4.065 1.00 3.23 H new ATOM 0 HB2 LYS A 4 10.500 -6.620 -2.264 1.00 3.82 H new ATOM 0 HB3 LYS A 4 8.827 -6.127 -2.443 1.00 3.82 H new ATOM 0 HG2 LYS A 4 9.344 -7.948 -3.988 1.00 4.30 H new ATOM 0 HG3 LYS A 4 8.954 -6.490 -4.880 1.00 4.30 H new ATOM 0 HD2 LYS A 4 11.411 -6.027 -5.137 1.00 4.96 H new ATOM 0 HD3 LYS A 4 11.760 -7.534 -4.313 1.00 4.96 H new ATOM 0 HE2 LYS A 4 11.881 -7.891 -6.721 1.00 5.64 H new ATOM 0 HE3 LYS A 4 10.523 -8.787 -6.072 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 10.112 -7.472 -8.166 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 9.000 -7.222 -6.908 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 10.205 -6.067 -7.218 1.00 6.36 H new ATOM 71 N LYS A 5 10.491 -3.843 -0.887 1.00 2.10 N ATOM 72 CA LYS A 5 10.095 -3.053 0.273 1.00 1.83 C ATOM 73 C LYS A 5 10.190 -1.562 -0.022 1.00 1.47 C ATOM 74 O LYS A 5 9.284 -0.796 0.317 1.00 1.71 O ATOM 75 CB LYS A 5 10.937 -3.402 1.504 1.00 2.52 C ATOM 76 CG LYS A 5 10.750 -4.833 1.996 1.00 3.17 C ATOM 77 CD LYS A 5 11.579 -5.834 1.202 1.00 3.80 C ATOM 78 CE LYS A 5 13.071 -5.616 1.410 1.00 4.60 C ATOM 79 NZ LYS A 5 13.459 -5.763 2.839 1.00 5.23 N ATOM 0 H LYS A 5 11.339 -4.395 -0.760 1.00 2.10 H new ATOM 0 HA LYS A 5 9.056 -3.299 0.491 1.00 1.83 H new ATOM 0 HB2 LYS A 5 11.989 -3.244 1.269 1.00 2.52 H new ATOM 0 HB3 LYS A 5 10.684 -2.715 2.311 1.00 2.52 H new ATOM 0 HG2 LYS A 5 11.026 -4.891 3.049 1.00 3.17 H new ATOM 0 HG3 LYS A 5 9.696 -5.103 1.927 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.313 -6.847 1.503 1.00 3.80 H new ATOM 0 HD3 LYS A 5 11.342 -5.744 0.142 1.00 3.80 H new ATOM 0 HE2 LYS A 5 13.630 -6.331 0.807 1.00 4.60 H new ATOM 0 HE3 LYS A 5 13.345 -4.621 1.060 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 14.312 -6.353 2.908 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 13.653 -4.825 3.244 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 12.683 -6.213 3.365 1.00 5.23 H new ATOM 93 N VAL A 6 11.278 -1.151 -0.663 1.00 1.55 N ATOM 94 CA VAL A 6 11.478 0.258 -1.004 1.00 1.78 C ATOM 95 C VAL A 6 10.544 0.692 -2.142 1.00 1.59 C ATOM 96 O VAL A 6 10.888 1.538 -2.968 1.00 2.17 O ATOM 97 CB VAL A 6 12.947 0.534 -1.395 1.00 2.51 C ATOM 98 CG1 VAL A 6 13.309 -0.202 -2.674 1.00 3.26 C ATOM 99 CG2 VAL A 6 13.208 2.030 -1.528 1.00 3.03 C ATOM 0 H VAL A 6 12.034 -1.769 -0.957 1.00 1.55 H new ATOM 0 HA VAL A 6 11.238 0.843 -0.116 1.00 1.78 H new ATOM 0 HB VAL A 6 13.587 0.158 -0.596 1.00 2.51 H new ATOM 0 HG11 VAL A 6 14.347 0.006 -2.932 1.00 3.26 H new ATOM 0 HG12 VAL A 6 13.179 -1.274 -2.526 1.00 3.26 H new ATOM 0 HG13 VAL A 6 12.660 0.134 -3.483 1.00 3.26 H new ATOM 0 HG21 VAL A 6 14.250 2.195 -1.804 1.00 3.03 H new ATOM 0 HG22 VAL A 6 12.559 2.446 -2.298 1.00 3.03 H new ATOM 0 HG23 VAL A 6 13.003 2.521 -0.577 1.00 3.03 H new ATOM 109 N ALA A 7 9.353 0.111 -2.160 1.00 1.19 N ATOM 110 CA ALA A 7 8.345 0.416 -3.165 1.00 1.43 C ATOM 111 C ALA A 7 6.989 -0.049 -2.664 1.00 1.25 C ATOM 112 O ALA A 7 6.041 0.730 -2.562 1.00 1.76 O ATOM 113 CB ALA A 7 8.686 -0.256 -4.488 1.00 1.84 C ATOM 0 H ALA A 7 9.058 -0.587 -1.477 1.00 1.19 H new ATOM 0 HA ALA A 7 8.319 1.492 -3.335 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.921 -0.016 -5.226 1.00 1.84 H new ATOM 0 HB2 ALA A 7 9.654 0.102 -4.839 1.00 1.84 H new ATOM 0 HB3 ALA A 7 8.728 -1.336 -4.347 1.00 1.84 H new ATOM 119 N ASP A 8 6.920 -1.321 -2.310 1.00 0.98 N ATOM 120 CA ASP A 8 5.701 -1.905 -1.776 1.00 1.22 C ATOM 121 C ASP A 8 5.187 -1.035 -0.642 1.00 1.07 C ATOM 122 O ASP A 8 3.999 -0.716 -0.568 1.00 1.30 O ATOM 123 CB ASP A 8 5.972 -3.325 -1.276 1.00 1.48 C ATOM 124 CG ASP A 8 4.744 -3.974 -0.672 1.00 2.15 C ATOM 125 OD1 ASP A 8 4.760 -4.263 0.544 1.00 2.64 O ATOM 126 OD2 ASP A 8 3.765 -4.194 -1.415 1.00 2.85 O ATOM 0 H ASP A 8 7.700 -1.974 -2.384 1.00 0.98 H new ATOM 0 HA ASP A 8 4.947 -1.957 -2.562 1.00 1.22 H new ATOM 0 HB2 ASP A 8 6.331 -3.936 -2.105 1.00 1.48 H new ATOM 0 HB3 ASP A 8 6.768 -3.298 -0.532 1.00 1.48 H new ATOM 131 N LYS A 9 6.100 -0.620 0.230 1.00 0.92 N ATOM 132 CA LYS A 9 5.730 0.239 1.342 1.00 1.12 C ATOM 133 C LYS A 9 5.079 1.510 0.806 1.00 1.02 C ATOM 134 O LYS A 9 4.109 2.013 1.375 1.00 1.60 O ATOM 135 CB LYS A 9 6.950 0.584 2.198 1.00 1.40 C ATOM 136 CG LYS A 9 6.589 1.254 3.518 1.00 2.18 C ATOM 137 CD LYS A 9 7.813 1.476 4.396 1.00 2.82 C ATOM 138 CE LYS A 9 8.704 2.584 3.858 1.00 3.48 C ATOM 139 NZ LYS A 9 8.008 3.900 3.854 1.00 4.01 N ATOM 0 H LYS A 9 7.090 -0.863 0.187 1.00 0.92 H new ATOM 0 HA LYS A 9 5.019 -0.292 1.975 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.511 -0.328 2.403 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.608 1.243 1.632 1.00 1.40 H new ATOM 0 HG2 LYS A 9 6.107 2.211 3.319 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.866 0.637 4.052 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.493 1.726 5.408 1.00 2.82 H new ATOM 0 HD3 LYS A 9 8.385 0.550 4.462 1.00 2.82 H new ATOM 0 HE2 LYS A 9 9.606 2.652 4.465 1.00 3.48 H new ATOM 0 HE3 LYS A 9 9.020 2.337 2.844 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 8.709 4.663 3.762 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 7.345 3.940 3.053 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 7.483 4.018 4.744 1.00 4.01 H new ATOM 153 N VAL A 10 5.597 2.008 -0.315 1.00 0.73 N ATOM 154 CA VAL A 10 5.041 3.202 -0.940 1.00 0.90 C ATOM 155 C VAL A 10 3.557 2.991 -1.186 1.00 0.94 C ATOM 156 O VAL A 10 2.741 3.903 -1.010 1.00 1.11 O ATOM 157 CB VAL A 10 5.740 3.544 -2.274 1.00 1.22 C ATOM 158 CG1 VAL A 10 5.235 4.872 -2.823 1.00 1.64 C ATOM 159 CG2 VAL A 10 7.253 3.572 -2.096 1.00 1.71 C ATOM 0 H VAL A 10 6.396 1.605 -0.805 1.00 0.73 H new ATOM 0 HA VAL A 10 5.204 4.039 -0.261 1.00 0.90 H new ATOM 0 HB VAL A 10 5.497 2.765 -2.996 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.741 5.093 -3.763 1.00 1.64 H new ATOM 0 HG12 VAL A 10 4.160 4.810 -2.995 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.442 5.665 -2.104 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.727 3.815 -3.047 1.00 1.71 H new ATOM 0 HG22 VAL A 10 7.518 4.327 -1.355 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.598 2.595 -1.758 1.00 1.71 H new ATOM 169 N LEU A 11 3.206 1.766 -1.562 1.00 1.01 N ATOM 170 CA LEU A 11 1.814 1.420 -1.791 1.00 1.36 C ATOM 171 C LEU A 11 1.064 1.553 -0.477 1.00 1.43 C ATOM 172 O LEU A 11 -0.040 2.098 -0.428 1.00 1.92 O ATOM 173 CB LEU A 11 1.689 -0.008 -2.347 1.00 1.65 C ATOM 174 CG LEU A 11 0.259 -0.495 -2.628 1.00 2.03 C ATOM 175 CD1 LEU A 11 -0.519 -0.696 -1.332 1.00 2.69 C ATOM 176 CD2 LEU A 11 -0.469 0.481 -3.543 1.00 2.62 C ATOM 0 H LEU A 11 3.865 1.002 -1.713 1.00 1.01 H new ATOM 0 HA LEU A 11 1.385 2.095 -2.531 1.00 1.36 H new ATOM 0 HB2 LEU A 11 2.261 -0.068 -3.273 1.00 1.65 H new ATOM 0 HB3 LEU A 11 2.154 -0.695 -1.640 1.00 1.65 H new ATOM 0 HG LEU A 11 0.326 -1.459 -3.132 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -1.527 -1.041 -1.562 1.00 2.69 H new ATOM 0 HD12 LEU A 11 -0.013 -1.439 -0.716 1.00 2.69 H new ATOM 0 HD13 LEU A 11 -0.573 0.248 -0.790 1.00 2.69 H new ATOM 0 HD21 LEU A 11 -1.480 0.119 -3.730 1.00 2.62 H new ATOM 0 HD22 LEU A 11 -0.517 1.460 -3.066 1.00 2.62 H new ATOM 0 HD23 LEU A 11 0.068 0.563 -4.488 1.00 2.62 H new ATOM 188 N LEU A 12 1.686 1.068 0.592 1.00 1.31 N ATOM 189 CA LEU A 12 1.097 1.139 1.921 1.00 1.58 C ATOM 190 C LEU A 12 0.886 2.590 2.333 1.00 1.48 C ATOM 191 O LEU A 12 -0.103 2.926 2.979 1.00 1.77 O ATOM 192 CB LEU A 12 1.984 0.423 2.944 1.00 1.75 C ATOM 193 CG LEU A 12 2.196 -1.071 2.686 1.00 2.21 C ATOM 194 CD1 LEU A 12 3.096 -1.676 3.754 1.00 2.77 C ATOM 195 CD2 LEU A 12 0.858 -1.799 2.636 1.00 2.77 C ATOM 0 H LEU A 12 2.602 0.620 0.562 1.00 1.31 H new ATOM 0 HA LEU A 12 0.129 0.639 1.892 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.957 0.914 2.965 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.543 0.546 3.933 1.00 1.75 H new ATOM 0 HG LEU A 12 2.687 -1.187 1.720 1.00 2.21 H new ATOM 0 HD11 LEU A 12 3.235 -2.738 3.554 1.00 2.77 H new ATOM 0 HD12 LEU A 12 4.064 -1.175 3.741 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.635 -1.549 4.733 1.00 2.77 H new ATOM 0 HD21 LEU A 12 1.028 -2.860 2.452 1.00 2.77 H new ATOM 0 HD22 LEU A 12 0.340 -1.674 3.587 1.00 2.77 H new ATOM 0 HD23 LEU A 12 0.248 -1.384 1.833 1.00 2.77 H new ATOM 207 N LEU A 13 1.818 3.453 1.952 1.00 1.19 N ATOM 208 CA LEU A 13 1.716 4.867 2.282 1.00 1.27 C ATOM 209 C LEU A 13 0.395 5.423 1.768 1.00 1.16 C ATOM 210 O LEU A 13 -0.250 6.241 2.421 1.00 1.51 O ATOM 211 CB LEU A 13 2.882 5.657 1.678 1.00 1.35 C ATOM 212 CG LEU A 13 4.282 5.163 2.059 1.00 1.75 C ATOM 213 CD1 LEU A 13 5.347 6.059 1.445 1.00 2.27 C ATOM 214 CD2 LEU A 13 4.439 5.099 3.571 1.00 2.26 C ATOM 0 H LEU A 13 2.649 3.200 1.417 1.00 1.19 H new ATOM 0 HA LEU A 13 1.757 4.970 3.366 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.790 5.633 0.592 1.00 1.35 H new ATOM 0 HB3 LEU A 13 2.788 6.699 1.983 1.00 1.35 H new ATOM 0 HG LEU A 13 4.410 4.155 1.663 1.00 1.75 H new ATOM 0 HD11 LEU A 13 6.335 5.694 1.725 1.00 2.27 H new ATOM 0 HD12 LEU A 13 5.250 6.047 0.359 1.00 2.27 H new ATOM 0 HD13 LEU A 13 5.220 7.078 1.810 1.00 2.27 H new ATOM 0 HD21 LEU A 13 5.440 4.746 3.818 1.00 2.26 H new ATOM 0 HD22 LEU A 13 4.290 6.092 3.995 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.700 4.413 3.985 1.00 2.26 H new ATOM 226 N LYS A 14 0.001 4.967 0.585 1.00 1.02 N ATOM 227 CA LYS A 14 -1.241 5.409 -0.031 1.00 1.30 C ATOM 228 C LYS A 14 -2.427 4.600 0.485 1.00 1.38 C ATOM 229 O LYS A 14 -3.394 5.161 0.997 1.00 1.81 O ATOM 230 CB LYS A 14 -1.145 5.277 -1.554 1.00 1.67 C ATOM 231 CG LYS A 14 0.032 6.030 -2.155 1.00 2.27 C ATOM 232 CD LYS A 14 0.113 5.836 -3.661 1.00 2.79 C ATOM 233 CE LYS A 14 1.325 6.541 -4.250 1.00 3.38 C ATOM 234 NZ LYS A 14 2.600 6.028 -3.676 1.00 3.82 N ATOM 0 H LYS A 14 0.527 4.289 0.033 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.399 6.455 0.233 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.063 4.222 -1.815 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -2.068 5.645 -2.002 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -0.062 7.092 -1.929 1.00 2.27 H new ATOM 0 HG3 LYS A 14 0.958 5.687 -1.693 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.164 4.771 -3.889 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.794 6.219 -4.128 1.00 2.79 H new ATOM 0 HE2 LYS A 14 1.334 6.406 -5.332 1.00 3.38 H new ATOM 0 HE3 LYS A 14 1.248 7.612 -4.063 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 3.358 6.113 -4.383 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 2.849 6.583 -2.833 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 2.484 5.029 -3.411 1.00 3.82 H new ATOM 248 N GLN A 15 -2.344 3.280 0.338 1.00 1.34 N ATOM 249 CA GLN A 15 -3.413 2.381 0.779 1.00 1.58 C ATOM 250 C GLN A 15 -4.768 2.821 0.231 1.00 1.07 C ATOM 251 O GLN A 15 -5.819 2.413 0.730 1.00 1.07 O ATOM 252 CB GLN A 15 -3.455 2.311 2.308 1.00 2.44 C ATOM 253 CG GLN A 15 -2.469 1.316 2.896 1.00 3.03 C ATOM 254 CD GLN A 15 -2.920 -0.122 2.728 1.00 3.39 C ATOM 255 OE1 GLN A 15 -2.140 -0.909 2.006 1.00 3.98 O flip ATOM 256 NE2 GLN A 15 -3.965 -0.519 3.233 1.00 3.48 N flip ATOM 0 H GLN A 15 -1.546 2.806 -0.084 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.198 1.387 0.386 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -3.247 3.301 2.715 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -4.463 2.042 2.624 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -1.498 1.446 2.418 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -2.333 1.529 3.956 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -4.540 0.119 3.784 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -4.259 -1.487 3.102 1.00 3.48 H new ATOM 265 N LEU A 16 -4.739 3.649 -0.804 1.00 1.29 N ATOM 266 CA LEU A 16 -5.962 4.137 -1.418 1.00 1.69 C ATOM 267 C LEU A 16 -6.736 2.973 -2.022 1.00 1.44 C ATOM 268 O LEU A 16 -7.934 2.832 -1.799 1.00 1.64 O ATOM 269 CB LEU A 16 -5.645 5.187 -2.488 1.00 2.52 C ATOM 270 CG LEU A 16 -6.829 6.059 -2.928 1.00 3.33 C ATOM 271 CD1 LEU A 16 -6.362 7.148 -3.881 1.00 4.10 C ATOM 272 CD2 LEU A 16 -7.918 5.214 -3.577 1.00 3.88 C ATOM 0 H LEU A 16 -3.882 3.996 -1.235 1.00 1.29 H new ATOM 0 HA LEU A 16 -6.577 4.610 -0.652 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -4.857 5.838 -2.111 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -5.245 4.678 -3.365 1.00 2.52 H new ATOM 0 HG LEU A 16 -7.251 6.530 -2.040 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -7.214 7.757 -4.183 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -5.625 7.777 -3.382 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -5.912 6.692 -4.762 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -8.745 5.856 -3.879 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -7.512 4.708 -4.453 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -8.277 4.472 -2.863 1.00 3.88 H new ATOM 284 N ARG A 17 -6.037 2.125 -2.773 1.00 1.58 N ATOM 285 CA ARG A 17 -6.676 0.966 -3.385 1.00 2.19 C ATOM 286 C ARG A 17 -7.378 0.144 -2.313 1.00 1.89 C ATOM 287 O ARG A 17 -8.520 -0.268 -2.480 1.00 2.35 O ATOM 288 CB ARG A 17 -5.662 0.105 -4.148 1.00 2.89 C ATOM 289 CG ARG A 17 -4.540 -0.460 -3.286 1.00 3.35 C ATOM 290 CD ARG A 17 -3.605 -1.347 -4.102 1.00 4.06 C ATOM 291 NE ARG A 17 -3.037 -0.640 -5.252 1.00 4.71 N ATOM 292 CZ ARG A 17 -2.187 -1.188 -6.115 1.00 5.51 C ATOM 293 NH1 ARG A 17 -1.808 -2.448 -5.968 1.00 5.81 N ATOM 294 NH2 ARG A 17 -1.722 -0.478 -7.133 1.00 6.32 N ATOM 0 H ARG A 17 -5.040 2.217 -2.970 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.412 1.319 -4.107 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -6.190 -0.722 -4.623 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -5.224 0.704 -4.947 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -3.973 0.358 -2.842 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -4.965 -1.036 -2.464 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -2.798 -1.706 -3.463 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -4.150 -2.224 -4.450 1.00 4.06 H new ATOM 0 HE ARG A 17 -3.310 0.332 -5.400 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -2.168 -3.002 -5.191 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -1.156 -2.865 -6.632 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -2.016 0.491 -7.256 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -1.070 -0.901 -7.794 1.00 6.32 H new ATOM 308 N ILE A 18 -6.696 -0.064 -1.195 1.00 1.49 N ATOM 309 CA ILE A 18 -7.280 -0.808 -0.092 1.00 1.87 C ATOM 310 C ILE A 18 -8.512 -0.070 0.406 1.00 1.67 C ATOM 311 O ILE A 18 -9.591 -0.654 0.542 1.00 2.25 O ATOM 312 CB ILE A 18 -6.277 -0.997 1.067 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.050 -1.778 0.582 1.00 2.76 C ATOM 314 CG2 ILE A 18 -6.940 -1.707 2.241 1.00 3.01 C ATOM 315 CD1 ILE A 18 -5.386 -3.111 -0.053 1.00 3.38 C ATOM 0 H ILE A 18 -5.746 0.269 -1.030 1.00 1.49 H new ATOM 0 HA ILE A 18 -7.553 -1.799 -0.453 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.950 -0.015 1.408 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -4.505 -1.169 -0.140 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.381 -1.946 1.426 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.217 -1.831 3.047 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.782 -1.113 2.597 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -7.296 -2.686 1.920 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -4.468 -3.604 -0.371 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -5.903 -3.739 0.672 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -6.029 -2.950 -0.918 1.00 3.38 H new ATOM 327 N MET A 19 -8.349 1.232 0.627 1.00 1.23 N ATOM 328 CA MET A 19 -9.439 2.094 1.069 1.00 1.79 C ATOM 329 C MET A 19 -10.371 2.405 -0.102 1.00 2.13 C ATOM 330 O MET A 19 -10.853 3.528 -0.257 1.00 2.78 O ATOM 331 CB MET A 19 -8.877 3.387 1.666 1.00 2.11 C ATOM 332 CG MET A 19 -8.075 3.173 2.941 1.00 2.73 C ATOM 333 SD MET A 19 -9.086 2.547 4.298 1.00 3.57 S ATOM 334 CE MET A 19 -7.863 2.403 5.597 1.00 4.32 C ATOM 0 H MET A 19 -7.460 1.717 0.505 1.00 1.23 H new ATOM 0 HA MET A 19 -10.011 1.576 1.839 1.00 1.79 H new ATOM 0 HB2 MET A 19 -8.242 3.873 0.925 1.00 2.11 H new ATOM 0 HB3 MET A 19 -9.701 4.068 1.876 1.00 2.11 H new ATOM 0 HG2 MET A 19 -7.264 2.472 2.743 1.00 2.73 H new ATOM 0 HG3 MET A 19 -7.615 4.115 3.240 1.00 2.73 H new ATOM 0 HE1 MET A 19 -8.337 2.027 6.503 1.00 4.32 H new ATOM 0 HE2 MET A 19 -7.079 1.713 5.284 1.00 4.32 H new ATOM 0 HE3 MET A 19 -7.426 3.382 5.796 1.00 4.32 H new ATOM 344 N ARG A 20 -10.611 1.387 -0.913 1.00 2.15 N ATOM 345 CA ARG A 20 -11.477 1.490 -2.077 1.00 2.94 C ATOM 346 C ARG A 20 -12.032 0.109 -2.381 1.00 3.25 C ATOM 347 O ARG A 20 -13.244 -0.081 -2.469 1.00 3.90 O ATOM 348 CB ARG A 20 -10.700 2.048 -3.277 1.00 3.50 C ATOM 349 CG ARG A 20 -11.522 2.203 -4.554 1.00 4.14 C ATOM 350 CD ARG A 20 -11.840 0.858 -5.196 1.00 5.00 C ATOM 351 NE ARG A 20 -12.360 1.000 -6.556 1.00 5.53 N ATOM 352 CZ ARG A 20 -13.526 1.562 -6.856 1.00 6.35 C ATOM 353 NH1 ARG A 20 -14.312 2.020 -5.894 1.00 6.73 N ATOM 354 NH2 ARG A 20 -13.909 1.655 -8.121 1.00 7.07 N ATOM 0 H ARG A 20 -10.208 0.459 -0.781 1.00 2.15 H new ATOM 0 HA ARG A 20 -12.298 2.177 -1.874 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -10.289 3.020 -3.006 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -9.855 1.391 -3.483 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -12.452 2.724 -4.326 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.975 2.823 -5.264 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -10.938 0.246 -5.216 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -12.571 0.329 -4.584 1.00 5.00 H new ATOM 0 HE ARG A 20 -11.790 0.644 -7.324 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -14.023 1.942 -4.919 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -15.206 2.451 -6.128 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -13.309 1.295 -8.863 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -14.804 2.086 -8.353 1.00 7.07 H new ATOM 368 N LEU A 21 -11.132 -0.863 -2.495 1.00 3.12 N ATOM 369 CA LEU A 21 -11.530 -2.240 -2.736 1.00 3.84 C ATOM 370 C LEU A 21 -12.376 -2.694 -1.562 1.00 4.24 C ATOM 371 O LEU A 21 -13.383 -3.383 -1.724 1.00 5.01 O ATOM 372 CB LEU A 21 -10.299 -3.139 -2.891 1.00 4.12 C ATOM 373 CG LEU A 21 -9.381 -2.789 -4.065 1.00 4.38 C ATOM 374 CD1 LEU A 21 -8.146 -3.678 -4.063 1.00 5.02 C ATOM 375 CD2 LEU A 21 -10.128 -2.915 -5.385 1.00 4.86 C ATOM 0 H LEU A 21 -10.125 -0.720 -2.424 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.103 -2.308 -3.661 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -9.718 -3.094 -1.970 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -10.634 -4.170 -3.007 1.00 4.12 H new ATOM 0 HG LEU A 21 -9.059 -1.754 -3.950 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -7.506 -3.414 -4.905 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -7.597 -3.537 -3.132 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -8.449 -4.721 -4.151 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -9.459 -2.662 -6.207 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -10.482 -3.939 -5.507 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -10.979 -2.234 -5.388 1.00 4.86 H new ATOM 387 N LEU A 22 -11.963 -2.253 -0.378 1.00 4.08 N ATOM 388 CA LEU A 22 -12.674 -2.547 0.853 1.00 4.88 C ATOM 389 C LEU A 22 -13.346 -1.269 1.339 1.00 5.28 C ATOM 390 O LEU A 22 -12.684 -0.254 1.550 1.00 6.01 O ATOM 391 CB LEU A 22 -11.708 -3.096 1.911 1.00 5.46 C ATOM 392 CG LEU A 22 -12.330 -3.443 3.271 1.00 6.32 C ATOM 393 CD1 LEU A 22 -12.727 -2.182 4.028 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.534 -4.357 3.090 1.00 7.00 C ATOM 0 H LEU A 22 -11.127 -1.683 -0.249 1.00 4.08 H new ATOM 0 HA LEU A 22 -13.431 -3.310 0.674 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.233 -3.992 1.511 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -10.919 -2.361 2.071 1.00 5.46 H new ATOM 0 HG LEU A 22 -11.580 -3.969 3.861 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -13.165 -2.456 4.988 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -11.844 -1.565 4.195 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -13.456 -1.621 3.444 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -13.962 -4.592 4.064 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -14.283 -3.856 2.477 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -13.221 -5.278 2.599 1.00 7.00 H new ATOM 406 N THR A 23 -14.663 -1.315 1.487 1.00 5.18 N ATOM 407 CA THR A 23 -15.426 -0.151 1.921 1.00 5.93 C ATOM 408 C THR A 23 -16.908 -0.486 1.999 1.00 6.53 C ATOM 409 O THR A 23 -17.593 -0.115 2.951 1.00 6.88 O ATOM 410 CB THR A 23 -15.222 1.049 0.963 1.00 6.18 C ATOM 411 OG1 THR A 23 -16.086 2.134 1.328 1.00 6.08 O ATOM 412 CG2 THR A 23 -15.489 0.646 -0.483 1.00 6.65 C ATOM 0 H THR A 23 -15.227 -2.147 1.313 1.00 5.18 H new ATOM 0 HA THR A 23 -15.061 0.128 2.910 1.00 5.93 H new ATOM 0 HB THR A 23 -14.184 1.371 1.049 1.00 6.18 H new ATOM 0 HG1 THR A 23 -15.945 2.885 0.715 1.00 6.08 H new ATOM 0 HG21 THR A 23 -15.339 1.507 -1.134 1.00 6.65 H new ATOM 0 HG22 THR A 23 -14.804 -0.151 -0.771 1.00 6.65 H new ATOM 0 HG23 THR A 23 -16.516 0.294 -0.579 1.00 6.65 H new ATOM 420 N ARG A 24 -17.396 -1.198 0.990 1.00 6.98 N ATOM 421 CA ARG A 24 -18.796 -1.596 0.943 1.00 7.85 C ATOM 422 C ARG A 24 -18.929 -3.056 1.363 1.00 8.62 C ATOM 423 O ARG A 24 -19.743 -3.802 0.823 1.00 9.31 O ATOM 424 CB ARG A 24 -19.355 -1.393 -0.467 1.00 8.36 C ATOM 425 CG ARG A 24 -20.875 -1.343 -0.525 1.00 8.60 C ATOM 426 CD ARG A 24 -21.424 -0.215 0.339 1.00 9.15 C ATOM 427 NE ARG A 24 -20.730 1.050 0.095 1.00 9.58 N ATOM 428 CZ ARG A 24 -20.748 1.697 -1.067 1.00 10.04 C ATOM 429 NH1 ARG A 24 -21.482 1.240 -2.070 1.00 10.14 N ATOM 430 NH2 ARG A 24 -20.044 2.808 -1.219 1.00 10.63 N ATOM 0 H ARG A 24 -16.842 -1.511 0.193 1.00 6.98 H new ATOM 0 HA ARG A 24 -19.368 -0.976 1.633 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -18.955 -0.465 -0.876 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -19.003 -2.202 -1.107 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -21.197 -1.204 -1.557 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -21.286 -2.295 -0.188 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -22.488 -0.089 0.138 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -21.328 -0.484 1.391 1.00 9.15 H new ATOM 0 HE ARG A 24 -20.200 1.461 0.863 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -22.035 0.391 -1.952 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -21.495 1.737 -2.961 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -19.487 3.169 -0.444 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -20.059 3.303 -2.111 1.00 10.63 H new ATOM 444 N LEU A 25 -18.113 -3.445 2.333 1.00 8.76 N ATOM 445 CA LEU A 25 -18.111 -4.809 2.846 1.00 9.72 C ATOM 446 C LEU A 25 -17.938 -4.799 4.365 1.00 10.28 C ATOM 447 O LEU A 25 -18.233 -3.750 4.978 1.00 10.67 O ATOM 448 CB LEU A 25 -16.981 -5.617 2.188 1.00 10.09 C ATOM 449 CG LEU A 25 -17.063 -5.738 0.661 1.00 10.22 C ATOM 450 CD1 LEU A 25 -15.800 -6.385 0.110 1.00 10.59 C ATOM 451 CD2 LEU A 25 -18.291 -6.539 0.250 1.00 10.43 C ATOM 452 OXT LEU A 25 -17.508 -5.828 4.925 1.00 10.54 O ATOM 0 H LEU A 25 -17.437 -2.829 2.785 1.00 8.76 H new ATOM 0 HA LEU A 25 -19.065 -5.279 2.606 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -16.028 -5.156 2.449 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -16.977 -6.620 2.615 1.00 10.09 H new ATOM 0 HG LEU A 25 -17.151 -4.735 0.243 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -15.875 -6.463 -0.975 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -14.935 -5.775 0.371 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -15.685 -7.381 0.538 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -18.330 -6.613 -0.837 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -18.234 -7.539 0.680 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -19.189 -6.039 0.612 1.00 10.43 H new TER 464 LEU A 25