USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 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= -0.0538 X(o=-0.054,f=-0.054) USER MOD Single : A 1 HIS N :NH3+ -170:sc= 0 (180deg=-0.113) USER MOD Single : A 4 LYS NZ :NH3+ -115:sc= -1.88 (180deg=-6.46!) USER MOD Single : A 5 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0592) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0255) USER MOD Single : A 15 GLN : amide:sc= -1.26! K(o=-1.3!,f=0) USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 84:sc= 0.287 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 15.399 4.235 -7.695 1.00 8.18 N ATOM 2 CA HIS A 1 14.489 4.397 -6.528 1.00 7.79 C ATOM 3 C HIS A 1 13.830 3.070 -6.176 1.00 6.88 C ATOM 4 O HIS A 1 13.774 2.682 -5.011 1.00 6.75 O ATOM 5 CB HIS A 1 13.422 5.448 -6.859 1.00 8.46 C ATOM 6 CG HIS A 1 13.980 6.794 -7.218 1.00 9.04 C ATOM 7 ND1 HIS A 1 14.791 7.527 -6.377 1.00 9.43 N ATOM 8 CD2 HIS A 1 13.838 7.538 -8.343 1.00 9.56 C ATOM 9 CE1 HIS A 1 15.123 8.662 -6.968 1.00 10.13 C ATOM 10 NE2 HIS A 1 14.560 8.692 -8.161 1.00 10.21 N ATOM 0 H1 HIS A 1 15.965 5.099 -7.816 1.00 8.18 H new ATOM 0 H2 HIS A 1 16.032 3.426 -7.532 1.00 8.18 H new ATOM 0 H3 HIS A 1 14.836 4.066 -8.553 1.00 8.18 H new ATOM 0 HA HIS A 1 15.069 4.728 -5.666 1.00 7.79 H new ATOM 0 HB2 HIS A 1 12.815 5.085 -7.688 1.00 8.46 H new ATOM 0 HB3 HIS A 1 12.758 5.559 -6.002 1.00 8.46 H new ATOM 0 HD2 HIS A 1 13.264 7.273 -9.219 1.00 9.56 H new ATOM 0 HE1 HIS A 1 15.749 9.434 -6.546 1.00 10.13 H new ATOM 0 HE2 HIS A 1 14.647 9.450 -8.838 1.00 10.21 H new ATOM 21 N VAL A 2 13.339 2.375 -7.196 1.00 6.57 N ATOM 22 CA VAL A 2 12.695 1.082 -7.004 1.00 6.00 C ATOM 23 C VAL A 2 13.716 0.024 -6.601 1.00 5.36 C ATOM 24 O VAL A 2 14.836 0.010 -7.111 1.00 5.72 O ATOM 25 CB VAL A 2 11.966 0.621 -8.282 1.00 6.61 C ATOM 26 CG1 VAL A 2 11.397 -0.780 -8.105 1.00 6.96 C ATOM 27 CG2 VAL A 2 10.866 1.606 -8.654 1.00 7.14 C ATOM 0 H VAL A 2 13.375 2.687 -8.166 1.00 6.57 H new ATOM 0 HA VAL A 2 11.963 1.203 -6.206 1.00 6.00 H new ATOM 0 HB VAL A 2 12.690 0.591 -9.096 1.00 6.61 H new ATOM 0 HG11 VAL A 2 10.887 -1.084 -9.019 1.00 6.96 H new ATOM 0 HG12 VAL A 2 12.207 -1.478 -7.892 1.00 6.96 H new ATOM 0 HG13 VAL A 2 10.689 -0.783 -7.277 1.00 6.96 H new ATOM 0 HG21 VAL A 2 10.362 1.264 -9.558 1.00 7.14 H new ATOM 0 HG22 VAL A 2 10.145 1.671 -7.839 1.00 7.14 H new ATOM 0 HG23 VAL A 2 11.302 2.589 -8.831 1.00 7.14 H new ATOM 37 N ASP A 3 13.317 -0.861 -5.697 1.00 4.80 N ATOM 38 CA ASP A 3 14.188 -1.937 -5.228 1.00 4.57 C ATOM 39 C ASP A 3 13.462 -2.811 -4.215 1.00 3.91 C ATOM 40 O ASP A 3 13.335 -4.019 -4.394 1.00 4.19 O ATOM 41 CB ASP A 3 15.460 -1.370 -4.593 1.00 4.92 C ATOM 42 CG ASP A 3 16.311 -2.453 -3.956 1.00 5.34 C ATOM 43 OD1 ASP A 3 16.781 -3.348 -4.687 1.00 5.78 O ATOM 44 OD2 ASP A 3 16.498 -2.410 -2.721 1.00 5.56 O ATOM 0 H ASP A 3 12.391 -0.857 -5.270 1.00 4.80 H new ATOM 0 HA ASP A 3 14.463 -2.542 -6.092 1.00 4.57 H new ATOM 0 HB2 ASP A 3 16.044 -0.851 -5.353 1.00 4.92 H new ATOM 0 HB3 ASP A 3 15.190 -0.631 -3.839 1.00 4.92 H new ATOM 49 N LYS A 4 12.974 -2.184 -3.153 1.00 3.50 N ATOM 50 CA LYS A 4 12.251 -2.898 -2.108 1.00 3.23 C ATOM 51 C LYS A 4 11.364 -1.925 -1.343 1.00 2.56 C ATOM 52 O LYS A 4 10.154 -2.118 -1.245 1.00 2.97 O ATOM 53 CB LYS A 4 13.238 -3.584 -1.153 1.00 3.82 C ATOM 54 CG LYS A 4 12.651 -4.756 -0.371 1.00 4.30 C ATOM 55 CD LYS A 4 11.581 -4.323 0.625 1.00 4.96 C ATOM 56 CE LYS A 4 11.085 -5.504 1.454 1.00 5.64 C ATOM 57 NZ LYS A 4 10.057 -5.100 2.458 1.00 6.36 N ATOM 0 H LYS A 4 13.066 -1.181 -2.992 1.00 3.50 H new ATOM 0 HA LYS A 4 11.626 -3.664 -2.566 1.00 3.23 H new ATOM 0 HB2 LYS A 4 14.093 -3.939 -1.728 1.00 3.82 H new ATOM 0 HB3 LYS A 4 13.614 -2.844 -0.446 1.00 3.82 H new ATOM 0 HG2 LYS A 4 12.222 -5.475 -1.069 1.00 4.30 H new ATOM 0 HG3 LYS A 4 13.452 -5.269 0.162 1.00 4.30 H new ATOM 0 HD2 LYS A 4 11.985 -3.556 1.286 1.00 4.96 H new ATOM 0 HD3 LYS A 4 10.744 -3.874 0.090 1.00 4.96 H new ATOM 0 HE2 LYS A 4 10.664 -6.259 0.790 1.00 5.64 H new ATOM 0 HE3 LYS A 4 11.929 -5.965 1.967 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 10.431 -5.249 3.417 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 9.823 -4.095 2.330 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 9.200 -5.674 2.327 1.00 6.36 H new ATOM 71 N LYS A 5 11.968 -0.862 -0.825 1.00 2.10 N ATOM 72 CA LYS A 5 11.216 0.148 -0.094 1.00 1.83 C ATOM 73 C LYS A 5 10.132 0.733 -0.992 1.00 1.47 C ATOM 74 O LYS A 5 8.940 0.682 -0.669 1.00 1.71 O ATOM 75 CB LYS A 5 12.145 1.264 0.398 1.00 2.52 C ATOM 76 CG LYS A 5 13.176 0.812 1.424 1.00 3.17 C ATOM 77 CD LYS A 5 12.516 0.229 2.666 1.00 3.80 C ATOM 78 CE LYS A 5 13.492 0.129 3.831 1.00 4.60 C ATOM 79 NZ LYS A 5 14.695 -0.682 3.490 1.00 5.23 N ATOM 0 H LYS A 5 12.969 -0.679 -0.897 1.00 2.10 H new ATOM 0 HA LYS A 5 10.753 -0.323 0.773 1.00 1.83 H new ATOM 0 HB2 LYS A 5 12.665 1.692 -0.459 1.00 2.52 H new ATOM 0 HB3 LYS A 5 11.540 2.059 0.834 1.00 2.52 H new ATOM 0 HG2 LYS A 5 13.832 0.066 0.976 1.00 3.17 H new ATOM 0 HG3 LYS A 5 13.802 1.658 1.708 1.00 3.17 H new ATOM 0 HD2 LYS A 5 11.669 0.852 2.954 1.00 3.80 H new ATOM 0 HD3 LYS A 5 12.121 -0.761 2.437 1.00 3.80 H new ATOM 0 HE2 LYS A 5 13.803 1.130 4.129 1.00 4.60 H new ATOM 0 HE3 LYS A 5 12.987 -0.316 4.688 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 15.290 -0.794 4.336 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 14.397 -1.619 3.150 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 15.239 -0.200 2.746 1.00 5.23 H new ATOM 93 N VAL A 6 10.559 1.270 -2.132 1.00 1.55 N ATOM 94 CA VAL A 6 9.645 1.854 -3.105 1.00 1.78 C ATOM 95 C VAL A 6 8.912 0.762 -3.880 1.00 1.59 C ATOM 96 O VAL A 6 8.956 0.707 -5.107 1.00 2.17 O ATOM 97 CB VAL A 6 10.384 2.782 -4.092 1.00 2.51 C ATOM 98 CG1 VAL A 6 9.406 3.408 -5.080 1.00 3.26 C ATOM 99 CG2 VAL A 6 11.153 3.859 -3.338 1.00 3.03 C ATOM 0 H VAL A 6 11.541 1.312 -2.404 1.00 1.55 H new ATOM 0 HA VAL A 6 8.920 2.450 -2.550 1.00 1.78 H new ATOM 0 HB VAL A 6 11.098 2.183 -4.657 1.00 2.51 H new ATOM 0 HG11 VAL A 6 9.948 4.058 -5.766 1.00 3.26 H new ATOM 0 HG12 VAL A 6 8.906 2.621 -5.645 1.00 3.26 H new ATOM 0 HG13 VAL A 6 8.664 3.993 -4.536 1.00 3.26 H new ATOM 0 HG21 VAL A 6 11.668 4.504 -4.050 1.00 3.03 H new ATOM 0 HG22 VAL A 6 10.459 4.454 -2.745 1.00 3.03 H new ATOM 0 HG23 VAL A 6 11.884 3.390 -2.679 1.00 3.03 H new ATOM 109 N ALA A 7 8.245 -0.106 -3.143 1.00 1.19 N ATOM 110 CA ALA A 7 7.492 -1.208 -3.725 1.00 1.43 C ATOM 111 C ALA A 7 6.745 -1.930 -2.621 1.00 1.25 C ATOM 112 O ALA A 7 5.540 -2.168 -2.710 1.00 1.76 O ATOM 113 CB ALA A 7 8.420 -2.165 -4.462 1.00 1.84 C ATOM 0 H ALA A 7 8.208 -0.070 -2.124 1.00 1.19 H new ATOM 0 HA ALA A 7 6.779 -0.817 -4.450 1.00 1.43 H new ATOM 0 HB1 ALA A 7 7.837 -2.981 -4.889 1.00 1.84 H new ATOM 0 HB2 ALA A 7 8.935 -1.630 -5.260 1.00 1.84 H new ATOM 0 HB3 ALA A 7 9.154 -2.570 -3.765 1.00 1.84 H new ATOM 119 N ASP A 8 7.478 -2.244 -1.564 1.00 0.98 N ATOM 120 CA ASP A 8 6.912 -2.908 -0.402 1.00 1.22 C ATOM 121 C ASP A 8 6.005 -1.942 0.346 1.00 1.07 C ATOM 122 O ASP A 8 4.841 -2.235 0.621 1.00 1.30 O ATOM 123 CB ASP A 8 8.041 -3.401 0.502 1.00 1.48 C ATOM 124 CG ASP A 8 7.551 -3.895 1.843 1.00 2.15 C ATOM 125 OD1 ASP A 8 6.643 -4.742 1.873 1.00 2.64 O ATOM 126 OD2 ASP A 8 8.120 -3.467 2.868 1.00 2.85 O ATOM 0 H ASP A 8 8.476 -2.047 -1.488 1.00 0.98 H new ATOM 0 HA ASP A 8 6.318 -3.766 -0.718 1.00 1.22 H new ATOM 0 HB2 ASP A 8 8.577 -4.205 -0.002 1.00 1.48 H new ATOM 0 HB3 ASP A 8 8.754 -2.591 0.658 1.00 1.48 H new ATOM 131 N LYS A 9 6.539 -0.766 0.636 1.00 0.92 N ATOM 132 CA LYS A 9 5.772 0.263 1.313 1.00 1.12 C ATOM 133 C LYS A 9 4.670 0.750 0.383 1.00 1.02 C ATOM 134 O LYS A 9 3.538 1.000 0.800 1.00 1.60 O ATOM 135 CB LYS A 9 6.683 1.427 1.714 1.00 1.40 C ATOM 136 CG LYS A 9 5.966 2.537 2.465 1.00 2.18 C ATOM 137 CD LYS A 9 6.904 3.691 2.784 1.00 2.82 C ATOM 138 CE LYS A 9 6.191 4.795 3.548 1.00 3.48 C ATOM 139 NZ LYS A 9 7.091 5.946 3.838 1.00 4.01 N ATOM 0 H LYS A 9 7.499 -0.502 0.413 1.00 0.92 H new ATOM 0 HA LYS A 9 5.328 -0.149 2.219 1.00 1.12 H new ATOM 0 HB2 LYS A 9 7.493 1.045 2.336 1.00 1.40 H new ATOM 0 HB3 LYS A 9 7.140 1.844 0.817 1.00 1.40 H new ATOM 0 HG2 LYS A 9 5.130 2.901 1.867 1.00 2.18 H new ATOM 0 HG3 LYS A 9 5.548 2.140 3.390 1.00 2.18 H new ATOM 0 HD2 LYS A 9 7.745 3.325 3.372 1.00 2.82 H new ATOM 0 HD3 LYS A 9 7.314 4.094 1.858 1.00 2.82 H new ATOM 0 HE2 LYS A 9 5.335 5.141 2.969 1.00 3.48 H new ATOM 0 HE3 LYS A 9 5.802 4.395 4.484 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 6.565 6.675 4.360 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 7.895 5.622 4.412 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 7.443 6.345 2.944 1.00 4.01 H new ATOM 153 N VAL A 10 5.025 0.870 -0.893 1.00 0.73 N ATOM 154 CA VAL A 10 4.097 1.318 -1.917 1.00 0.90 C ATOM 155 C VAL A 10 2.877 0.410 -1.992 1.00 0.94 C ATOM 156 O VAL A 10 1.746 0.873 -1.861 1.00 1.11 O ATOM 157 CB VAL A 10 4.772 1.370 -3.303 1.00 1.22 C ATOM 158 CG1 VAL A 10 3.778 1.807 -4.371 1.00 1.64 C ATOM 159 CG2 VAL A 10 5.978 2.297 -3.276 1.00 1.71 C ATOM 0 H VAL A 10 5.960 0.660 -1.241 1.00 0.73 H new ATOM 0 HA VAL A 10 3.780 2.322 -1.637 1.00 0.90 H new ATOM 0 HB VAL A 10 5.118 0.367 -3.553 1.00 1.22 H new ATOM 0 HG11 VAL A 10 4.275 1.837 -5.340 1.00 1.64 H new ATOM 0 HG12 VAL A 10 2.950 1.099 -4.409 1.00 1.64 H new ATOM 0 HG13 VAL A 10 3.396 2.799 -4.129 1.00 1.64 H new ATOM 0 HG21 VAL A 10 6.441 2.321 -4.263 1.00 1.71 H new ATOM 0 HG22 VAL A 10 5.658 3.302 -3.001 1.00 1.71 H new ATOM 0 HG23 VAL A 10 6.700 1.933 -2.545 1.00 1.71 H new ATOM 169 N LEU A 11 3.103 -0.883 -2.203 1.00 1.01 N ATOM 170 CA LEU A 11 1.995 -1.827 -2.291 1.00 1.36 C ATOM 171 C LEU A 11 1.184 -1.797 -1.004 1.00 1.43 C ATOM 172 O LEU A 11 -0.036 -1.948 -1.027 1.00 1.92 O ATOM 173 CB LEU A 11 2.494 -3.249 -2.596 1.00 1.65 C ATOM 174 CG LEU A 11 3.279 -3.944 -1.476 1.00 2.03 C ATOM 175 CD1 LEU A 11 2.350 -4.396 -0.354 1.00 2.69 C ATOM 176 CD2 LEU A 11 4.062 -5.127 -2.032 1.00 2.62 C ATOM 0 H LEU A 11 4.029 -1.296 -2.315 1.00 1.01 H new ATOM 0 HA LEU A 11 1.351 -1.526 -3.118 1.00 1.36 H new ATOM 0 HB2 LEU A 11 1.633 -3.868 -2.847 1.00 1.65 H new ATOM 0 HB3 LEU A 11 3.126 -3.208 -3.483 1.00 1.65 H new ATOM 0 HG LEU A 11 3.984 -3.225 -1.059 1.00 2.03 H new ATOM 0 HD11 LEU A 11 2.933 -4.885 0.426 1.00 2.69 H new ATOM 0 HD12 LEU A 11 1.838 -3.530 0.065 1.00 2.69 H new ATOM 0 HD13 LEU A 11 1.615 -5.096 -0.750 1.00 2.69 H new ATOM 0 HD21 LEU A 11 4.614 -5.610 -1.225 1.00 2.62 H new ATOM 0 HD22 LEU A 11 3.372 -5.843 -2.478 1.00 2.62 H new ATOM 0 HD23 LEU A 11 4.762 -4.776 -2.791 1.00 2.62 H new ATOM 188 N LEU A 12 1.868 -1.593 0.114 1.00 1.31 N ATOM 189 CA LEU A 12 1.207 -1.537 1.411 1.00 1.58 C ATOM 190 C LEU A 12 0.249 -0.347 1.490 1.00 1.48 C ATOM 191 O LEU A 12 -0.955 -0.519 1.697 1.00 1.77 O ATOM 192 CB LEU A 12 2.256 -1.468 2.530 1.00 1.75 C ATOM 193 CG LEU A 12 1.708 -1.262 3.947 1.00 2.21 C ATOM 194 CD1 LEU A 12 2.764 -1.627 4.981 1.00 2.77 C ATOM 195 CD2 LEU A 12 1.255 0.181 4.148 1.00 2.77 C ATOM 0 H LEU A 12 2.879 -1.464 0.149 1.00 1.31 H new ATOM 0 HA LEU A 12 0.616 -2.444 1.538 1.00 1.58 H new ATOM 0 HB2 LEU A 12 2.836 -2.391 2.516 1.00 1.75 H new ATOM 0 HB3 LEU A 12 2.946 -0.654 2.306 1.00 1.75 H new ATOM 0 HG LEU A 12 0.845 -1.916 4.077 1.00 2.21 H new ATOM 0 HD11 LEU A 12 2.361 -1.476 5.982 1.00 2.77 H new ATOM 0 HD12 LEU A 12 3.047 -2.672 4.858 1.00 2.77 H new ATOM 0 HD13 LEU A 12 3.641 -0.995 4.844 1.00 2.77 H new ATOM 0 HD21 LEU A 12 0.870 0.304 5.160 1.00 2.77 H new ATOM 0 HD22 LEU A 12 2.101 0.852 3.997 1.00 2.77 H new ATOM 0 HD23 LEU A 12 0.470 0.419 3.430 1.00 2.77 H new ATOM 207 N LEU A 13 0.781 0.858 1.318 1.00 1.19 N ATOM 208 CA LEU A 13 -0.039 2.065 1.374 1.00 1.27 C ATOM 209 C LEU A 13 -1.066 2.059 0.249 1.00 1.16 C ATOM 210 O LEU A 13 -2.217 2.462 0.433 1.00 1.51 O ATOM 211 CB LEU A 13 0.839 3.324 1.311 1.00 1.35 C ATOM 212 CG LEU A 13 1.665 3.510 0.030 1.00 1.75 C ATOM 213 CD1 LEU A 13 0.787 3.974 -1.127 1.00 2.27 C ATOM 214 CD2 LEU A 13 2.802 4.495 0.268 1.00 2.26 C ATOM 0 H LEU A 13 1.771 1.026 1.139 1.00 1.19 H new ATOM 0 HA LEU A 13 -0.572 2.078 2.325 1.00 1.27 H new ATOM 0 HB2 LEU A 13 0.197 4.196 1.435 1.00 1.35 H new ATOM 0 HB3 LEU A 13 1.522 3.308 2.160 1.00 1.35 H new ATOM 0 HG LEU A 13 2.092 2.544 -0.240 1.00 1.75 H new ATOM 0 HD11 LEU A 13 1.398 4.097 -2.021 1.00 2.27 H new ATOM 0 HD12 LEU A 13 0.013 3.231 -1.317 1.00 2.27 H new ATOM 0 HD13 LEU A 13 0.322 4.926 -0.872 1.00 2.27 H new ATOM 0 HD21 LEU A 13 3.377 4.615 -0.650 1.00 2.26 H new ATOM 0 HD22 LEU A 13 2.391 5.459 0.568 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.452 4.117 1.057 1.00 2.26 H new ATOM 226 N LYS A 14 -0.644 1.584 -0.914 1.00 1.02 N ATOM 227 CA LYS A 14 -1.522 1.504 -2.072 1.00 1.30 C ATOM 228 C LYS A 14 -2.687 0.574 -1.773 1.00 1.38 C ATOM 229 O LYS A 14 -3.851 0.925 -1.969 1.00 1.81 O ATOM 230 CB LYS A 14 -0.738 0.988 -3.282 1.00 1.67 C ATOM 231 CG LYS A 14 -1.561 0.862 -4.556 1.00 2.27 C ATOM 232 CD LYS A 14 -0.787 0.116 -5.635 1.00 2.79 C ATOM 233 CE LYS A 14 -1.552 0.057 -6.948 1.00 3.38 C ATOM 234 NZ LYS A 14 -1.595 1.378 -7.631 1.00 3.82 N ATOM 0 H LYS A 14 0.304 1.247 -1.081 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.910 2.498 -2.297 1.00 1.30 H new ATOM 0 HB2 LYS A 14 0.100 1.659 -3.470 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -0.317 0.013 -3.038 1.00 1.67 H new ATOM 0 HG2 LYS A 14 -2.491 0.336 -4.342 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -1.832 1.854 -4.918 1.00 2.27 H new ATOM 0 HD2 LYS A 14 0.173 0.606 -5.797 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.574 -0.897 -5.294 1.00 2.79 H new ATOM 0 HE2 LYS A 14 -1.085 -0.676 -7.606 1.00 3.38 H new ATOM 0 HE3 LYS A 14 -2.569 -0.286 -6.759 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 -2.067 1.277 -8.552 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 -2.123 2.055 -7.044 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 -0.626 1.726 -7.775 1.00 3.82 H new ATOM 248 N GLN A 15 -2.352 -0.615 -1.284 1.00 1.34 N ATOM 249 CA GLN A 15 -3.341 -1.625 -0.940 1.00 1.58 C ATOM 250 C GLN A 15 -4.444 -1.021 -0.083 1.00 1.07 C ATOM 251 O GLN A 15 -5.630 -1.246 -0.329 1.00 1.07 O ATOM 252 CB GLN A 15 -2.655 -2.781 -0.210 1.00 2.44 C ATOM 253 CG GLN A 15 -3.587 -3.912 0.189 1.00 3.03 C ATOM 254 CD GLN A 15 -2.850 -5.067 0.846 1.00 3.39 C ATOM 255 OE1 GLN A 15 -3.456 -6.053 1.252 1.00 3.98 O ATOM 256 NE2 GLN A 15 -1.532 -4.952 0.956 1.00 3.48 N ATOM 0 H GLN A 15 -1.388 -0.904 -1.116 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.799 -2.006 -1.853 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -1.869 -3.183 -0.849 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -2.170 -2.393 0.686 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -4.344 -3.531 0.875 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -4.112 -4.275 -0.695 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -1.062 -4.117 0.607 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -0.989 -5.699 1.390 1.00 3.48 H new ATOM 265 N LEU A 16 -4.052 -0.233 0.912 1.00 1.29 N ATOM 266 CA LEU A 16 -5.025 0.417 1.783 1.00 1.69 C ATOM 267 C LEU A 16 -6.041 1.175 0.937 1.00 1.44 C ATOM 268 O LEU A 16 -7.256 1.035 1.115 1.00 1.64 O ATOM 269 CB LEU A 16 -4.329 1.386 2.745 1.00 2.52 C ATOM 270 CG LEU A 16 -3.330 0.749 3.717 1.00 3.33 C ATOM 271 CD1 LEU A 16 -2.576 1.825 4.484 1.00 4.10 C ATOM 272 CD2 LEU A 16 -4.045 -0.189 4.680 1.00 3.88 C ATOM 0 H LEU A 16 -3.077 -0.030 1.135 1.00 1.29 H new ATOM 0 HA LEU A 16 -5.533 -0.348 2.370 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -3.806 2.141 2.157 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -5.092 1.905 3.325 1.00 2.52 H new ATOM 0 HG LEU A 16 -2.611 0.167 3.140 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -1.871 1.356 5.170 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -2.033 2.459 3.783 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -3.283 2.432 5.050 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -3.320 -0.632 5.362 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -4.785 0.371 5.251 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -4.542 -0.979 4.117 1.00 3.88 H new ATOM 284 N ARG A 17 -5.533 1.970 0.002 1.00 1.58 N ATOM 285 CA ARG A 17 -6.389 2.743 -0.881 1.00 2.19 C ATOM 286 C ARG A 17 -7.197 1.817 -1.780 1.00 1.89 C ATOM 287 O ARG A 17 -8.371 2.067 -2.046 1.00 2.35 O ATOM 288 CB ARG A 17 -5.561 3.710 -1.726 1.00 2.89 C ATOM 289 CG ARG A 17 -6.411 4.680 -2.531 1.00 3.35 C ATOM 290 CD ARG A 17 -5.559 5.678 -3.292 1.00 4.06 C ATOM 291 NE ARG A 17 -4.749 5.037 -4.323 1.00 4.71 N ATOM 292 CZ ARG A 17 -3.908 5.689 -5.111 1.00 5.51 C ATOM 293 NH1 ARG A 17 -3.746 6.998 -4.978 1.00 5.81 N ATOM 294 NH2 ARG A 17 -3.225 5.030 -6.030 1.00 6.32 N ATOM 0 H ARG A 17 -4.534 2.094 -0.162 1.00 1.58 H new ATOM 0 HA ARG A 17 -7.077 3.324 -0.267 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -4.896 4.275 -1.073 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -4.930 3.139 -2.407 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -7.032 4.123 -3.232 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -7.086 5.214 -1.862 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -6.203 6.427 -3.752 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -4.907 6.203 -2.594 1.00 4.06 H new ATOM 0 HE ARG A 17 -4.836 4.028 -4.444 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -4.270 7.507 -4.266 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -3.097 7.496 -5.587 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -3.346 4.022 -6.131 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -2.576 5.529 -6.639 1.00 6.32 H new ATOM 308 N ILE A 18 -6.563 0.740 -2.233 1.00 1.49 N ATOM 309 CA ILE A 18 -7.232 -0.229 -3.090 1.00 1.87 C ATOM 310 C ILE A 18 -8.473 -0.772 -2.394 1.00 1.67 C ATOM 311 O ILE A 18 -9.547 -0.837 -2.985 1.00 2.25 O ATOM 312 CB ILE A 18 -6.304 -1.404 -3.466 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.123 -0.906 -4.306 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.081 -2.479 -4.219 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.104 -1.982 -4.625 1.00 3.38 C ATOM 0 H ILE A 18 -5.590 0.518 -2.021 1.00 1.49 H new ATOM 0 HA ILE A 18 -7.513 0.288 -4.007 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.913 -1.843 -2.548 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -5.503 -0.490 -5.239 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.627 -0.095 -3.774 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.411 -3.299 -4.476 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.888 -2.853 -3.589 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -7.500 -2.054 -5.131 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -3.298 -1.555 -5.222 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -3.695 -2.383 -3.697 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -4.585 -2.784 -5.186 1.00 3.38 H new ATOM 327 N MET A 19 -8.316 -1.148 -1.130 1.00 1.23 N ATOM 328 CA MET A 19 -9.425 -1.672 -0.346 1.00 1.79 C ATOM 329 C MET A 19 -10.434 -0.567 -0.054 1.00 2.13 C ATOM 330 O MET A 19 -11.629 -0.717 -0.309 1.00 2.78 O ATOM 331 CB MET A 19 -8.913 -2.274 0.964 1.00 2.11 C ATOM 332 CG MET A 19 -10.020 -2.810 1.857 1.00 2.73 C ATOM 333 SD MET A 19 -10.998 -4.094 1.053 1.00 3.57 S ATOM 334 CE MET A 19 -12.240 -4.407 2.306 1.00 4.32 C ATOM 0 H MET A 19 -7.430 -1.099 -0.627 1.00 1.23 H new ATOM 0 HA MET A 19 -9.917 -2.455 -0.923 1.00 1.79 H new ATOM 0 HB2 MET A 19 -8.217 -3.082 0.736 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.352 -1.515 1.509 1.00 2.11 H new ATOM 0 HG2 MET A 19 -9.582 -3.211 2.771 1.00 2.73 H new ATOM 0 HG3 MET A 19 -10.675 -1.989 2.150 1.00 2.73 H new ATOM 0 HE1 MET A 19 -12.923 -5.181 1.956 1.00 4.32 H new ATOM 0 HE2 MET A 19 -11.755 -4.739 3.224 1.00 4.32 H new ATOM 0 HE3 MET A 19 -12.799 -3.492 2.501 1.00 4.32 H new ATOM 344 N ARG A 20 -9.943 0.550 0.470 1.00 2.15 N ATOM 345 CA ARG A 20 -10.806 1.681 0.782 1.00 2.94 C ATOM 346 C ARG A 20 -11.592 2.101 -0.452 1.00 3.25 C ATOM 347 O ARG A 20 -12.753 2.499 -0.360 1.00 3.90 O ATOM 348 CB ARG A 20 -9.981 2.856 1.322 1.00 3.50 C ATOM 349 CG ARG A 20 -10.776 4.148 1.455 1.00 4.14 C ATOM 350 CD ARG A 20 -10.129 5.116 2.436 1.00 5.00 C ATOM 351 NE ARG A 20 -8.739 5.419 2.100 1.00 5.53 N ATOM 352 CZ ARG A 20 -7.987 6.274 2.784 1.00 6.35 C ATOM 353 NH1 ARG A 20 -8.496 6.934 3.816 1.00 6.73 N ATOM 354 NH2 ARG A 20 -6.724 6.469 2.435 1.00 7.07 N ATOM 0 H ARG A 20 -8.957 0.696 0.687 1.00 2.15 H new ATOM 0 HA ARG A 20 -11.511 1.376 1.555 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -9.575 2.587 2.297 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -9.132 3.028 0.660 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -10.861 4.624 0.478 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -11.789 3.918 1.786 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -10.703 6.042 2.457 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -10.171 4.692 3.439 1.00 5.00 H new ATOM 0 HE ARG A 20 -8.324 4.948 1.296 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -9.468 6.786 4.087 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -7.915 7.590 4.339 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -6.330 5.963 1.642 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -6.145 7.125 2.959 1.00 7.07 H new ATOM 368 N LEU A 21 -10.949 1.996 -1.607 1.00 3.12 N ATOM 369 CA LEU A 21 -11.580 2.349 -2.871 1.00 3.84 C ATOM 370 C LEU A 21 -11.880 1.093 -3.681 1.00 4.24 C ATOM 371 O LEU A 21 -11.867 1.117 -4.912 1.00 5.01 O ATOM 372 CB LEU A 21 -10.681 3.294 -3.671 1.00 4.12 C ATOM 373 CG LEU A 21 -10.340 4.615 -2.973 1.00 4.38 C ATOM 374 CD1 LEU A 21 -9.417 5.456 -3.841 1.00 5.02 C ATOM 375 CD2 LEU A 21 -11.611 5.386 -2.639 1.00 4.86 C ATOM 0 H LEU A 21 -9.987 1.668 -1.694 1.00 3.12 H new ATOM 0 HA LEU A 21 -12.519 2.860 -2.659 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -9.752 2.775 -3.905 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -11.169 3.518 -4.620 1.00 4.12 H new ATOM 0 HG LEU A 21 -9.821 4.388 -2.042 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -9.186 6.390 -3.328 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -8.494 4.907 -4.029 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -9.908 5.674 -4.789 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -11.350 6.321 -2.144 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -12.157 5.602 -3.557 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -12.236 4.787 -1.977 1.00 4.86 H new ATOM 387 N LEU A 22 -12.157 -0.004 -2.980 1.00 4.08 N ATOM 388 CA LEU A 22 -12.469 -1.265 -3.639 1.00 4.88 C ATOM 389 C LEU A 22 -13.655 -1.072 -4.571 1.00 5.28 C ATOM 390 O LEU A 22 -13.622 -1.461 -5.737 1.00 6.01 O ATOM 391 CB LEU A 22 -12.785 -2.346 -2.600 1.00 5.46 C ATOM 392 CG LEU A 22 -13.140 -3.722 -3.171 1.00 6.32 C ATOM 393 CD1 LEU A 22 -11.983 -4.280 -3.988 1.00 6.78 C ATOM 394 CD2 LEU A 22 -13.519 -4.682 -2.051 1.00 7.00 C ATOM 0 H LEU A 22 -12.171 -0.043 -1.961 1.00 4.08 H new ATOM 0 HA LEU A 22 -11.604 -1.587 -4.219 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -11.923 -2.456 -1.941 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -13.616 -2.002 -1.984 1.00 5.46 H new ATOM 0 HG LEU A 22 -13.999 -3.608 -3.832 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -12.256 -5.258 -4.385 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -11.760 -3.603 -4.813 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -11.103 -4.379 -3.352 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -13.768 -5.655 -2.475 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -12.679 -4.790 -1.364 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -14.381 -4.290 -1.511 1.00 7.00 H new ATOM 406 N THR A 23 -14.690 -0.441 -4.039 1.00 5.18 N ATOM 407 CA THR A 23 -15.899 -0.151 -4.790 1.00 5.93 C ATOM 408 C THR A 23 -16.680 0.951 -4.094 1.00 6.53 C ATOM 409 O THR A 23 -16.906 0.889 -2.888 1.00 6.88 O ATOM 410 CB THR A 23 -16.812 -1.388 -4.928 1.00 6.18 C ATOM 411 OG1 THR A 23 -17.113 -1.924 -3.634 1.00 6.08 O ATOM 412 CG2 THR A 23 -16.166 -2.461 -5.795 1.00 6.65 C ATOM 0 H THR A 23 -14.714 -0.115 -3.073 1.00 5.18 H new ATOM 0 HA THR A 23 -15.591 0.160 -5.788 1.00 5.93 H new ATOM 0 HB THR A 23 -17.735 -1.070 -5.413 1.00 6.18 H new ATOM 0 HG1 THR A 23 -17.864 -1.431 -3.242 1.00 6.08 H new ATOM 0 HG21 THR A 23 -16.835 -3.318 -5.872 1.00 6.65 H new ATOM 0 HG22 THR A 23 -15.976 -2.059 -6.790 1.00 6.65 H new ATOM 0 HG23 THR A 23 -15.224 -2.775 -5.344 1.00 6.65 H new ATOM 420 N ARG A 24 -17.081 1.959 -4.851 1.00 6.98 N ATOM 421 CA ARG A 24 -17.837 3.069 -4.290 1.00 7.85 C ATOM 422 C ARG A 24 -19.137 2.557 -3.685 1.00 8.62 C ATOM 423 O ARG A 24 -19.604 3.060 -2.662 1.00 9.31 O ATOM 424 CB ARG A 24 -18.114 4.122 -5.364 1.00 8.36 C ATOM 425 CG ARG A 24 -16.844 4.686 -5.983 1.00 8.60 C ATOM 426 CD ARG A 24 -17.139 5.817 -6.954 1.00 9.15 C ATOM 427 NE ARG A 24 -15.920 6.337 -7.578 1.00 9.58 N ATOM 428 CZ ARG A 24 -14.920 6.908 -6.906 1.00 10.04 C ATOM 429 NH1 ARG A 24 -15.016 7.093 -5.597 1.00 10.14 N ATOM 430 NH2 ARG A 24 -13.835 7.317 -7.552 1.00 10.63 N ATOM 0 H ARG A 24 -16.897 2.033 -5.852 1.00 6.98 H new ATOM 0 HA ARG A 24 -17.248 3.538 -3.502 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -18.729 3.681 -6.148 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -18.691 4.936 -4.927 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -16.186 5.048 -5.193 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -16.310 3.891 -6.504 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -17.819 5.462 -7.728 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -17.649 6.623 -6.427 1.00 9.15 H new ATOM 0 HE ARG A 24 -15.831 6.257 -8.591 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -15.857 6.798 -5.101 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -14.249 7.530 -5.086 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -13.766 7.194 -8.562 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -13.070 7.754 -7.038 1.00 10.63 H new ATOM 444 N LEU A 25 -19.701 1.540 -4.321 1.00 8.76 N ATOM 445 CA LEU A 25 -20.933 0.930 -3.847 1.00 9.72 C ATOM 446 C LEU A 25 -20.664 0.095 -2.596 1.00 10.28 C ATOM 447 O LEU A 25 -19.518 -0.391 -2.445 1.00 10.67 O ATOM 448 CB LEU A 25 -21.561 0.067 -4.952 1.00 10.09 C ATOM 449 CG LEU A 25 -20.659 -1.028 -5.538 1.00 10.22 C ATOM 450 CD1 LEU A 25 -20.453 -2.165 -4.543 1.00 10.59 C ATOM 451 CD2 LEU A 25 -21.242 -1.557 -6.841 1.00 10.43 C ATOM 452 OXT LEU A 25 -21.594 -0.065 -1.779 1.00 10.54 O ATOM 0 H LEU A 25 -19.323 1.119 -5.170 1.00 8.76 H new ATOM 0 HA LEU A 25 -21.638 1.720 -3.587 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -22.459 -0.404 -4.553 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -21.878 0.723 -5.763 1.00 10.09 H new ATOM 0 HG LEU A 25 -19.685 -0.585 -5.746 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -19.810 -2.925 -4.987 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -19.985 -1.777 -3.639 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -21.417 -2.607 -4.291 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -20.590 -2.333 -7.243 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -22.231 -1.975 -6.654 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -21.323 -0.742 -7.561 1.00 10.43 H new TER 464 LEU A 25