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 Set 1.1: A 19 MET CE :methyl -131:sc= -0.37 (180deg=-3.13!) USER MOD Set 1.2: A 23 THR OG1 : rot -12:sc= 0.951 USER MOD Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -173:sc= 0 (180deg=-0.0226) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -142:sc= -1.19 (180deg=-2.4!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= -0.0147 (180deg=-0.202) USER MOD Single : A 15 GLN :FLIP amide:sc= -4.79! C(o=-8!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 9.536 3.138 -11.075 1.00 8.18 N ATOM 2 CA HIS A 1 10.277 3.320 -9.800 1.00 7.79 C ATOM 3 C HIS A 1 9.743 2.387 -8.722 1.00 6.88 C ATOM 4 O HIS A 1 10.514 1.785 -7.979 1.00 6.75 O ATOM 5 CB HIS A 1 10.136 4.776 -9.345 1.00 8.46 C ATOM 6 CG HIS A 1 10.932 5.102 -8.115 1.00 9.04 C ATOM 7 ND1 HIS A 1 12.312 5.090 -8.083 1.00 9.43 N ATOM 8 CD2 HIS A 1 10.535 5.447 -6.866 1.00 9.56 C ATOM 9 CE1 HIS A 1 12.726 5.411 -6.871 1.00 10.13 C ATOM 10 NE2 HIS A 1 11.669 5.631 -6.113 1.00 10.21 N ATOM 0 H1 HIS A 1 9.993 3.696 -11.825 1.00 8.18 H new ATOM 0 H2 HIS A 1 9.542 2.132 -11.340 1.00 8.18 H new ATOM 0 H3 HIS A 1 8.554 3.458 -10.955 1.00 8.18 H new ATOM 0 HA HIS A 1 11.328 3.080 -9.964 1.00 7.79 H new ATOM 0 HB2 HIS A 1 10.451 5.433 -10.156 1.00 8.46 H new ATOM 0 HB3 HIS A 1 9.084 4.988 -9.153 1.00 8.46 H new ATOM 0 HD2 HIS A 1 9.516 5.557 -6.526 1.00 9.56 H new ATOM 0 HE1 HIS A 1 13.756 5.482 -6.554 1.00 10.13 H new ATOM 0 HE2 HIS A 1 11.690 5.895 -5.128 1.00 10.21 H new ATOM 21 N VAL A 2 8.420 2.289 -8.630 1.00 6.57 N ATOM 22 CA VAL A 2 7.791 1.442 -7.626 1.00 6.00 C ATOM 23 C VAL A 2 7.987 -0.044 -7.928 1.00 5.36 C ATOM 24 O VAL A 2 7.548 -0.540 -8.964 1.00 5.72 O ATOM 25 CB VAL A 2 6.281 1.739 -7.491 1.00 6.61 C ATOM 26 CG1 VAL A 2 6.055 3.170 -7.024 1.00 6.96 C ATOM 27 CG2 VAL A 2 5.554 1.480 -8.806 1.00 7.14 C ATOM 0 H VAL A 2 7.766 2.784 -9.237 1.00 6.57 H new ATOM 0 HA VAL A 2 8.284 1.676 -6.682 1.00 6.00 H new ATOM 0 HB VAL A 2 5.870 1.064 -6.740 1.00 6.61 H new ATOM 0 HG11 VAL A 2 4.985 3.359 -6.935 1.00 6.96 H new ATOM 0 HG12 VAL A 2 6.531 3.316 -6.054 1.00 6.96 H new ATOM 0 HG13 VAL A 2 6.487 3.861 -7.748 1.00 6.96 H new ATOM 0 HG21 VAL A 2 4.493 1.697 -8.684 1.00 7.14 H new ATOM 0 HG22 VAL A 2 5.968 2.122 -9.583 1.00 7.14 H new ATOM 0 HG23 VAL A 2 5.681 0.436 -9.092 1.00 7.14 H new ATOM 37 N ASP A 3 8.632 -0.738 -6.999 1.00 4.80 N ATOM 38 CA ASP A 3 8.890 -2.172 -7.118 1.00 4.57 C ATOM 39 C ASP A 3 9.659 -2.650 -5.893 1.00 3.91 C ATOM 40 O ASP A 3 10.288 -1.847 -5.198 1.00 4.19 O ATOM 41 CB ASP A 3 9.669 -2.514 -8.398 1.00 4.92 C ATOM 42 CG ASP A 3 11.105 -2.023 -8.377 1.00 5.34 C ATOM 43 OD1 ASP A 3 11.489 -1.273 -9.297 1.00 5.78 O ATOM 44 OD2 ASP A 3 11.852 -2.396 -7.448 1.00 5.56 O ATOM 0 H ASP A 3 8.993 -0.324 -6.139 1.00 4.80 H new ATOM 0 HA ASP A 3 7.929 -2.683 -7.179 1.00 4.57 H new ATOM 0 HB2 ASP A 3 9.664 -3.595 -8.540 1.00 4.92 H new ATOM 0 HB3 ASP A 3 9.156 -2.078 -9.255 1.00 4.92 H new ATOM 49 N LYS A 4 9.594 -3.947 -5.618 1.00 3.50 N ATOM 50 CA LYS A 4 10.280 -4.511 -4.464 1.00 3.23 C ATOM 51 C LYS A 4 9.802 -3.813 -3.185 1.00 2.56 C ATOM 52 O LYS A 4 8.602 -3.595 -2.996 1.00 2.97 O ATOM 53 CB LYS A 4 11.800 -4.349 -4.627 1.00 3.82 C ATOM 54 CG LYS A 4 12.629 -5.180 -3.654 1.00 4.30 C ATOM 55 CD LYS A 4 14.035 -4.616 -3.507 1.00 4.96 C ATOM 56 CE LYS A 4 14.869 -5.418 -2.519 1.00 5.64 C ATOM 57 NZ LYS A 4 16.209 -4.806 -2.302 1.00 6.36 N ATOM 0 H LYS A 4 9.075 -4.625 -6.176 1.00 3.50 H new ATOM 0 HA LYS A 4 10.049 -5.574 -4.392 1.00 3.23 H new ATOM 0 HB2 LYS A 4 12.075 -4.622 -5.646 1.00 3.82 H new ATOM 0 HB3 LYS A 4 12.057 -3.298 -4.499 1.00 3.82 H new ATOM 0 HG2 LYS A 4 12.139 -5.201 -2.681 1.00 4.30 H new ATOM 0 HG3 LYS A 4 12.683 -6.210 -4.006 1.00 4.30 H new ATOM 0 HD2 LYS A 4 14.528 -4.613 -4.479 1.00 4.96 H new ATOM 0 HD3 LYS A 4 13.977 -3.579 -3.175 1.00 4.96 H new ATOM 0 HE2 LYS A 4 14.341 -5.484 -1.568 1.00 5.64 H new ATOM 0 HE3 LYS A 4 14.990 -6.436 -2.888 1.00 5.64 H new ATOM 0 HZ1 LYS A 4 16.747 -5.381 -1.623 1.00 6.36 H new ATOM 0 HZ2 LYS A 4 16.723 -4.766 -3.205 1.00 6.36 H new ATOM 0 HZ3 LYS A 4 16.094 -3.843 -1.926 1.00 6.36 H new ATOM 71 N LYS A 5 10.740 -3.445 -2.321 1.00 2.10 N ATOM 72 CA LYS A 5 10.408 -2.760 -1.086 1.00 1.83 C ATOM 73 C LYS A 5 9.772 -1.415 -1.404 1.00 1.47 C ATOM 74 O LYS A 5 8.776 -1.025 -0.790 1.00 1.71 O ATOM 75 CB LYS A 5 11.662 -2.571 -0.228 1.00 2.52 C ATOM 76 CG LYS A 5 11.403 -1.889 1.108 1.00 3.17 C ATOM 77 CD LYS A 5 10.452 -2.682 2.000 1.00 3.80 C ATOM 78 CE LYS A 5 11.023 -4.036 2.405 1.00 4.60 C ATOM 79 NZ LYS A 5 10.784 -5.087 1.375 1.00 5.23 N ATOM 0 H LYS A 5 11.737 -3.611 -2.457 1.00 2.10 H new ATOM 0 HA LYS A 5 9.697 -3.364 -0.522 1.00 1.83 H new ATOM 0 HB2 LYS A 5 12.114 -3.546 -0.045 1.00 2.52 H new ATOM 0 HB3 LYS A 5 12.388 -1.983 -0.789 1.00 2.52 H new ATOM 0 HG2 LYS A 5 12.350 -1.748 1.629 1.00 3.17 H new ATOM 0 HG3 LYS A 5 10.986 -0.898 0.930 1.00 3.17 H new ATOM 0 HD2 LYS A 5 10.231 -2.102 2.896 1.00 3.80 H new ATOM 0 HD3 LYS A 5 9.508 -2.832 1.476 1.00 3.80 H new ATOM 0 HE2 LYS A 5 12.095 -3.938 2.578 1.00 4.60 H new ATOM 0 HE3 LYS A 5 10.575 -4.348 3.349 1.00 4.60 H new ATOM 0 HZ1 LYS A 5 10.569 -5.990 1.844 1.00 5.23 H new ATOM 0 HZ2 LYS A 5 9.981 -4.809 0.775 1.00 5.23 H new ATOM 0 HZ3 LYS A 5 11.634 -5.196 0.786 1.00 5.23 H new ATOM 93 N VAL A 6 10.347 -0.730 -2.390 1.00 1.55 N ATOM 94 CA VAL A 6 9.845 0.565 -2.836 1.00 1.78 C ATOM 95 C VAL A 6 8.582 0.375 -3.669 1.00 1.59 C ATOM 96 O VAL A 6 8.489 0.808 -4.811 1.00 2.17 O ATOM 97 CB VAL A 6 10.904 1.337 -3.652 1.00 2.51 C ATOM 98 CG1 VAL A 6 10.360 2.689 -4.103 1.00 3.26 C ATOM 99 CG2 VAL A 6 12.179 1.513 -2.838 1.00 3.03 C ATOM 0 H VAL A 6 11.169 -1.055 -2.899 1.00 1.55 H new ATOM 0 HA VAL A 6 9.612 1.155 -1.950 1.00 1.78 H new ATOM 0 HB VAL A 6 11.142 0.755 -4.542 1.00 2.51 H new ATOM 0 HG11 VAL A 6 11.123 3.215 -4.676 1.00 3.26 H new ATOM 0 HG12 VAL A 6 9.479 2.537 -4.726 1.00 3.26 H new ATOM 0 HG13 VAL A 6 10.089 3.282 -3.229 1.00 3.26 H new ATOM 0 HG21 VAL A 6 12.915 2.059 -3.428 1.00 3.03 H new ATOM 0 HG22 VAL A 6 11.956 2.071 -1.929 1.00 3.03 H new ATOM 0 HG23 VAL A 6 12.580 0.534 -2.574 1.00 3.03 H new ATOM 109 N ALA A 7 7.624 -0.292 -3.069 1.00 1.19 N ATOM 110 CA ALA A 7 6.342 -0.588 -3.686 1.00 1.43 C ATOM 111 C ALA A 7 5.487 -1.258 -2.636 1.00 1.25 C ATOM 112 O ALA A 7 4.336 -0.890 -2.411 1.00 1.76 O ATOM 113 CB ALA A 7 6.511 -1.481 -4.906 1.00 1.84 C ATOM 0 H ALA A 7 7.711 -0.653 -2.119 1.00 1.19 H new ATOM 0 HA ALA A 7 5.868 0.328 -4.038 1.00 1.43 H new ATOM 0 HB1 ALA A 7 5.535 -1.685 -5.346 1.00 1.84 H new ATOM 0 HB2 ALA A 7 7.142 -0.979 -5.640 1.00 1.84 H new ATOM 0 HB3 ALA A 7 6.978 -2.420 -4.608 1.00 1.84 H new ATOM 119 N ASP A 8 6.101 -2.212 -1.949 1.00 0.98 N ATOM 120 CA ASP A 8 5.449 -2.909 -0.860 1.00 1.22 C ATOM 121 C ASP A 8 5.339 -1.933 0.303 1.00 1.07 C ATOM 122 O ASP A 8 4.248 -1.618 0.778 1.00 1.30 O ATOM 123 CB ASP A 8 6.271 -4.138 -0.465 1.00 1.48 C ATOM 124 CG ASP A 8 5.652 -4.937 0.664 1.00 2.15 C ATOM 125 OD1 ASP A 8 6.255 -5.953 1.060 1.00 2.64 O ATOM 126 OD2 ASP A 8 4.573 -4.552 1.156 1.00 2.85 O ATOM 0 H ASP A 8 7.056 -2.519 -2.132 1.00 0.98 H new ATOM 0 HA ASP A 8 4.458 -3.255 -1.153 1.00 1.22 H new ATOM 0 HB2 ASP A 8 6.388 -4.783 -1.336 1.00 1.48 H new ATOM 0 HB3 ASP A 8 7.270 -3.818 -0.169 1.00 1.48 H new ATOM 131 N LYS A 9 6.492 -1.401 0.704 1.00 0.92 N ATOM 132 CA LYS A 9 6.565 -0.402 1.762 1.00 1.12 C ATOM 133 C LYS A 9 6.195 0.963 1.183 1.00 1.02 C ATOM 134 O LYS A 9 6.822 1.978 1.479 1.00 1.60 O ATOM 135 CB LYS A 9 7.980 -0.366 2.357 1.00 1.40 C ATOM 136 CG LYS A 9 8.141 0.562 3.558 1.00 2.18 C ATOM 137 CD LYS A 9 7.913 -0.158 4.881 1.00 2.82 C ATOM 138 CE LYS A 9 6.527 -0.774 4.966 1.00 3.48 C ATOM 139 NZ LYS A 9 6.241 -1.311 6.323 1.00 4.01 N ATOM 0 H LYS A 9 7.397 -1.651 0.305 1.00 0.92 H new ATOM 0 HA LYS A 9 5.866 -0.658 2.558 1.00 1.12 H new ATOM 0 HB2 LYS A 9 8.260 -1.376 2.655 1.00 1.40 H new ATOM 0 HB3 LYS A 9 8.679 -0.057 1.580 1.00 1.40 H new ATOM 0 HG2 LYS A 9 9.142 0.993 3.549 1.00 2.18 H new ATOM 0 HG3 LYS A 9 7.437 1.390 3.472 1.00 2.18 H new ATOM 0 HD2 LYS A 9 8.664 -0.939 5.002 1.00 2.82 H new ATOM 0 HD3 LYS A 9 8.048 0.545 5.703 1.00 2.82 H new ATOM 0 HE2 LYS A 9 5.780 -0.024 4.708 1.00 3.48 H new ATOM 0 HE3 LYS A 9 6.440 -1.576 4.233 1.00 3.48 H new ATOM 0 HZ1 LYS A 9 5.286 -1.723 6.339 1.00 4.01 H new ATOM 0 HZ2 LYS A 9 6.938 -2.045 6.560 1.00 4.01 H new ATOM 0 HZ3 LYS A 9 6.298 -0.541 7.020 1.00 4.01 H new ATOM 153 N VAL A 10 5.174 0.962 0.341 1.00 0.73 N ATOM 154 CA VAL A 10 4.700 2.175 -0.308 1.00 0.90 C ATOM 155 C VAL A 10 3.212 2.059 -0.573 1.00 0.94 C ATOM 156 O VAL A 10 2.429 2.930 -0.199 1.00 1.11 O ATOM 157 CB VAL A 10 5.434 2.431 -1.642 1.00 1.22 C ATOM 158 CG1 VAL A 10 4.902 3.687 -2.321 1.00 1.64 C ATOM 159 CG2 VAL A 10 6.937 2.535 -1.420 1.00 1.71 C ATOM 0 H VAL A 10 4.651 0.123 0.088 1.00 0.73 H new ATOM 0 HA VAL A 10 4.903 3.013 0.359 1.00 0.90 H new ATOM 0 HB VAL A 10 5.245 1.583 -2.300 1.00 1.22 H new ATOM 0 HG11 VAL A 10 5.434 3.847 -3.259 1.00 1.64 H new ATOM 0 HG12 VAL A 10 3.838 3.568 -2.524 1.00 1.64 H new ATOM 0 HG13 VAL A 10 5.053 4.546 -1.667 1.00 1.64 H new ATOM 0 HG21 VAL A 10 7.434 2.715 -2.373 1.00 1.71 H new ATOM 0 HG22 VAL A 10 7.148 3.359 -0.739 1.00 1.71 H new ATOM 0 HG23 VAL A 10 7.306 1.605 -0.989 1.00 1.71 H new ATOM 169 N LEU A 11 2.825 0.958 -1.199 1.00 1.01 N ATOM 170 CA LEU A 11 1.424 0.710 -1.490 1.00 1.36 C ATOM 171 C LEU A 11 0.621 0.799 -0.201 1.00 1.43 C ATOM 172 O LEU A 11 -0.446 1.406 -0.161 1.00 1.92 O ATOM 173 CB LEU A 11 1.258 -0.670 -2.140 1.00 1.65 C ATOM 174 CG LEU A 11 -0.171 -1.046 -2.554 1.00 2.03 C ATOM 175 CD1 LEU A 11 -0.158 -2.299 -3.419 1.00 2.69 C ATOM 176 CD2 LEU A 11 -1.057 -1.259 -1.332 1.00 2.62 C ATOM 0 H LEU A 11 3.460 0.225 -1.514 1.00 1.01 H new ATOM 0 HA LEU A 11 1.056 1.461 -2.189 1.00 1.36 H new ATOM 0 HB2 LEU A 11 1.895 -0.714 -3.023 1.00 1.65 H new ATOM 0 HB3 LEU A 11 1.625 -1.425 -1.445 1.00 1.65 H new ATOM 0 HG LEU A 11 -0.584 -0.220 -3.133 1.00 2.03 H new ATOM 0 HD11 LEU A 11 -1.178 -2.554 -3.705 1.00 2.69 H new ATOM 0 HD12 LEU A 11 0.435 -2.117 -4.315 1.00 2.69 H new ATOM 0 HD13 LEU A 11 0.278 -3.125 -2.857 1.00 2.69 H new ATOM 0 HD21 LEU A 11 -2.064 -1.524 -1.654 1.00 2.62 H new ATOM 0 HD22 LEU A 11 -0.648 -2.064 -0.722 1.00 2.62 H new ATOM 0 HD23 LEU A 11 -1.094 -0.341 -0.745 1.00 2.62 H new ATOM 188 N LEU A 12 1.153 0.194 0.855 1.00 1.31 N ATOM 189 CA LEU A 12 0.498 0.202 2.156 1.00 1.58 C ATOM 190 C LEU A 12 0.410 1.617 2.730 1.00 1.48 C ATOM 191 O LEU A 12 -0.512 1.934 3.481 1.00 1.77 O ATOM 192 CB LEU A 12 1.224 -0.737 3.126 1.00 1.75 C ATOM 193 CG LEU A 12 2.726 -0.482 3.301 1.00 2.21 C ATOM 194 CD1 LEU A 12 2.977 0.778 4.118 1.00 2.77 C ATOM 195 CD2 LEU A 12 3.397 -1.688 3.947 1.00 2.77 C ATOM 0 H LEU A 12 2.040 -0.310 0.834 1.00 1.31 H new ATOM 0 HA LEU A 12 -0.521 -0.160 2.021 1.00 1.58 H new ATOM 0 HB2 LEU A 12 0.745 -0.661 4.102 1.00 1.75 H new ATOM 0 HB3 LEU A 12 1.086 -1.762 2.782 1.00 1.75 H new ATOM 0 HG LEU A 12 3.162 -0.330 2.314 1.00 2.21 H new ATOM 0 HD11 LEU A 12 4.050 0.934 4.226 1.00 2.77 H new ATOM 0 HD12 LEU A 12 2.535 1.635 3.610 1.00 2.77 H new ATOM 0 HD13 LEU A 12 2.525 0.668 5.104 1.00 2.77 H new ATOM 0 HD21 LEU A 12 4.463 -1.492 4.065 1.00 2.77 H new ATOM 0 HD22 LEU A 12 2.952 -1.872 4.925 1.00 2.77 H new ATOM 0 HD23 LEU A 12 3.257 -2.564 3.314 1.00 2.77 H new ATOM 207 N LEU A 13 1.370 2.467 2.374 1.00 1.19 N ATOM 208 CA LEU A 13 1.377 3.844 2.863 1.00 1.27 C ATOM 209 C LEU A 13 0.096 4.549 2.444 1.00 1.16 C ATOM 210 O LEU A 13 -0.532 5.253 3.233 1.00 1.51 O ATOM 211 CB LEU A 13 2.590 4.613 2.325 1.00 1.35 C ATOM 212 CG LEU A 13 3.959 4.046 2.712 1.00 1.75 C ATOM 213 CD1 LEU A 13 5.076 4.871 2.087 1.00 2.27 C ATOM 214 CD2 LEU A 13 4.115 4.003 4.228 1.00 2.26 C ATOM 0 H LEU A 13 2.146 2.231 1.755 1.00 1.19 H new ATOM 0 HA LEU A 13 1.440 3.818 3.951 1.00 1.27 H new ATOM 0 HB2 LEU A 13 2.524 4.644 1.237 1.00 1.35 H new ATOM 0 HB3 LEU A 13 2.530 5.643 2.678 1.00 1.35 H new ATOM 0 HG LEU A 13 4.026 3.027 2.330 1.00 1.75 H new ATOM 0 HD11 LEU A 13 6.041 4.453 2.373 1.00 2.27 H new ATOM 0 HD12 LEU A 13 4.979 4.851 1.001 1.00 2.27 H new ATOM 0 HD13 LEU A 13 5.008 5.901 2.438 1.00 2.27 H new ATOM 0 HD21 LEU A 13 5.094 3.597 4.482 1.00 2.26 H new ATOM 0 HD22 LEU A 13 4.025 5.011 4.632 1.00 2.26 H new ATOM 0 HD23 LEU A 13 3.338 3.370 4.656 1.00 2.26 H new ATOM 226 N LYS A 14 -0.287 4.346 1.190 1.00 1.02 N ATOM 227 CA LYS A 14 -1.499 4.952 0.657 1.00 1.30 C ATOM 228 C LYS A 14 -2.698 4.040 0.892 1.00 1.38 C ATOM 229 O LYS A 14 -3.716 4.461 1.434 1.00 1.81 O ATOM 230 CB LYS A 14 -1.343 5.233 -0.839 1.00 1.67 C ATOM 231 CG LYS A 14 -0.103 6.046 -1.184 1.00 2.27 C ATOM 232 CD LYS A 14 -0.048 7.351 -0.402 1.00 2.79 C ATOM 233 CE LYS A 14 1.154 8.194 -0.800 1.00 3.38 C ATOM 234 NZ LYS A 14 1.070 8.643 -2.216 1.00 3.82 N ATOM 0 H LYS A 14 0.224 3.767 0.524 1.00 1.02 H new ATOM 0 HA LYS A 14 -1.667 5.895 1.177 1.00 1.30 H new ATOM 0 HB2 LYS A 14 -1.306 4.285 -1.376 1.00 1.67 H new ATOM 0 HB3 LYS A 14 -2.226 5.765 -1.193 1.00 1.67 H new ATOM 0 HG2 LYS A 14 0.789 5.457 -0.971 1.00 2.27 H new ATOM 0 HG3 LYS A 14 -0.095 6.262 -2.252 1.00 2.27 H new ATOM 0 HD2 LYS A 14 -0.963 7.918 -0.574 1.00 2.79 H new ATOM 0 HD3 LYS A 14 -0.003 7.134 0.665 1.00 2.79 H new ATOM 0 HE2 LYS A 14 1.220 9.064 -0.146 1.00 3.38 H new ATOM 0 HE3 LYS A 14 2.067 7.616 -0.656 1.00 3.38 H new ATOM 0 HZ1 LYS A 14 1.767 9.397 -2.383 1.00 3.82 H new ATOM 0 HZ2 LYS A 14 1.269 7.841 -2.847 1.00 3.82 H new ATOM 0 HZ3 LYS A 14 0.115 9.006 -2.409 1.00 3.82 H new ATOM 248 N GLN A 15 -2.560 2.788 0.471 1.00 1.34 N ATOM 249 CA GLN A 15 -3.617 1.790 0.619 1.00 1.58 C ATOM 250 C GLN A 15 -4.877 2.176 -0.142 1.00 1.07 C ATOM 251 O GLN A 15 -5.806 1.385 -0.236 1.00 1.07 O ATOM 252 CB GLN A 15 -3.946 1.553 2.096 1.00 2.44 C ATOM 253 CG GLN A 15 -3.182 0.390 2.701 1.00 3.03 C ATOM 254 CD GLN A 15 -3.553 -0.936 2.065 1.00 3.39 C ATOM 255 OE1 GLN A 15 -2.609 -1.548 1.369 1.00 3.98 O flip ATOM 256 NE2 GLN A 15 -4.684 -1.400 2.185 1.00 3.48 N flip ATOM 0 H GLN A 15 -1.716 2.435 0.019 1.00 1.34 H new ATOM 0 HA GLN A 15 -3.238 0.863 0.189 1.00 1.58 H new ATOM 0 HB2 GLN A 15 -3.723 2.458 2.661 1.00 2.44 H new ATOM 0 HB3 GLN A 15 -5.015 1.369 2.198 1.00 2.44 H new ATOM 0 HG2 GLN A 15 -2.112 0.560 2.583 1.00 3.03 H new ATOM 0 HG3 GLN A 15 -3.381 0.345 3.772 1.00 3.03 H new ATOM 0 HE21 GLN A 15 -5.386 -0.899 2.730 1.00 3.48 H new ATOM 0 HE22 GLN A 15 -4.921 -2.286 1.740 1.00 3.48 H new ATOM 265 N LEU A 16 -4.907 3.387 -0.684 1.00 1.29 N ATOM 266 CA LEU A 16 -6.065 3.862 -1.432 1.00 1.69 C ATOM 267 C LEU A 16 -6.549 2.798 -2.414 1.00 1.44 C ATOM 268 O LEU A 16 -7.746 2.542 -2.530 1.00 1.64 O ATOM 269 CB LEU A 16 -5.715 5.160 -2.170 1.00 2.52 C ATOM 270 CG LEU A 16 -6.851 5.787 -2.989 1.00 3.33 C ATOM 271 CD1 LEU A 16 -7.140 4.967 -4.241 1.00 4.10 C ATOM 272 CD2 LEU A 16 -8.107 5.925 -2.138 1.00 3.88 C ATOM 0 H LEU A 16 -4.142 4.059 -0.620 1.00 1.29 H new ATOM 0 HA LEU A 16 -6.874 4.064 -0.730 1.00 1.69 H new ATOM 0 HB2 LEU A 16 -5.373 5.892 -1.438 1.00 2.52 H new ATOM 0 HB3 LEU A 16 -4.877 4.962 -2.838 1.00 2.52 H new ATOM 0 HG LEU A 16 -6.533 6.781 -3.304 1.00 3.33 H new ATOM 0 HD11 LEU A 16 -7.949 5.434 -4.803 1.00 4.10 H new ATOM 0 HD12 LEU A 16 -6.245 4.923 -4.862 1.00 4.10 H new ATOM 0 HD13 LEU A 16 -7.433 3.957 -3.955 1.00 4.10 H new ATOM 0 HD21 LEU A 16 -8.903 6.371 -2.734 1.00 3.88 H new ATOM 0 HD22 LEU A 16 -8.422 4.941 -1.791 1.00 3.88 H new ATOM 0 HD23 LEU A 16 -7.896 6.562 -1.279 1.00 3.88 H new ATOM 284 N ARG A 17 -5.605 2.176 -3.111 1.00 1.58 N ATOM 285 CA ARG A 17 -5.923 1.133 -4.080 1.00 2.19 C ATOM 286 C ARG A 17 -6.803 0.056 -3.449 1.00 1.89 C ATOM 287 O ARG A 17 -7.683 -0.506 -4.103 1.00 2.35 O ATOM 288 CB ARG A 17 -4.638 0.502 -4.627 1.00 2.89 C ATOM 289 CG ARG A 17 -3.767 1.466 -5.422 1.00 3.35 C ATOM 290 CD ARG A 17 -4.465 1.939 -6.690 1.00 4.06 C ATOM 291 NE ARG A 17 -3.620 2.819 -7.498 1.00 4.71 N ATOM 292 CZ ARG A 17 -2.499 2.431 -8.105 1.00 5.51 C ATOM 293 NH1 ARG A 17 -2.069 1.184 -7.985 1.00 5.81 N ATOM 294 NH2 ARG A 17 -1.807 3.295 -8.834 1.00 6.32 N ATOM 0 H ARG A 17 -4.609 2.377 -3.023 1.00 1.58 H new ATOM 0 HA ARG A 17 -6.471 1.592 -4.903 1.00 2.19 H new ATOM 0 HB2 ARG A 17 -4.057 0.105 -3.795 1.00 2.89 H new ATOM 0 HB3 ARG A 17 -4.902 -0.343 -5.263 1.00 2.89 H new ATOM 0 HG2 ARG A 17 -3.516 2.327 -4.802 1.00 3.35 H new ATOM 0 HG3 ARG A 17 -2.828 0.978 -5.684 1.00 3.35 H new ATOM 0 HD2 ARG A 17 -4.757 1.074 -7.285 1.00 4.06 H new ATOM 0 HD3 ARG A 17 -5.381 2.465 -6.422 1.00 4.06 H new ATOM 0 HE ARG A 17 -3.908 3.792 -7.603 1.00 4.71 H new ATOM 0 HH11 ARG A 17 -2.597 0.514 -7.425 1.00 5.81 H new ATOM 0 HH12 ARG A 17 -1.210 0.894 -8.452 1.00 5.81 H new ATOM 0 HH21 ARG A 17 -2.133 4.257 -8.930 1.00 6.32 H new ATOM 0 HH22 ARG A 17 -0.949 2.998 -9.299 1.00 6.32 H new ATOM 308 N ILE A 18 -6.552 -0.221 -2.177 1.00 1.49 N ATOM 309 CA ILE A 18 -7.312 -1.222 -1.438 1.00 1.87 C ATOM 310 C ILE A 18 -8.487 -0.581 -0.701 1.00 1.67 C ATOM 311 O ILE A 18 -9.544 -1.194 -0.539 1.00 2.25 O ATOM 312 CB ILE A 18 -6.411 -1.972 -0.432 1.00 2.26 C ATOM 313 CG1 ILE A 18 -5.348 -2.785 -1.183 1.00 2.76 C ATOM 314 CG2 ILE A 18 -7.244 -2.873 0.473 1.00 3.01 C ATOM 315 CD1 ILE A 18 -4.440 -3.595 -0.282 1.00 3.38 C ATOM 0 H ILE A 18 -5.822 0.237 -1.631 1.00 1.49 H new ATOM 0 HA ILE A 18 -7.700 -1.939 -2.162 1.00 1.87 H new ATOM 0 HB ILE A 18 -5.907 -1.240 0.199 1.00 2.26 H new ATOM 0 HG12 ILE A 18 -5.846 -3.459 -1.880 1.00 2.76 H new ATOM 0 HG13 ILE A 18 -4.739 -2.105 -1.778 1.00 2.76 H new ATOM 0 HG21 ILE A 18 -6.589 -3.391 1.173 1.00 3.01 H new ATOM 0 HG22 ILE A 18 -7.962 -2.268 1.027 1.00 3.01 H new ATOM 0 HG23 ILE A 18 -7.778 -3.605 -0.134 1.00 3.01 H new ATOM 0 HD11 ILE A 18 -3.717 -4.140 -0.889 1.00 3.38 H new ATOM 0 HD12 ILE A 18 -3.912 -2.927 0.398 1.00 3.38 H new ATOM 0 HD13 ILE A 18 -5.036 -4.302 0.295 1.00 3.38 H new ATOM 327 N MET A 19 -8.290 0.657 -0.261 1.00 1.23 N ATOM 328 CA MET A 19 -9.308 1.409 0.469 1.00 1.79 C ATOM 329 C MET A 19 -10.458 1.820 -0.450 1.00 2.13 C ATOM 330 O MET A 19 -11.054 2.882 -0.280 1.00 2.78 O ATOM 331 CB MET A 19 -8.674 2.654 1.100 1.00 2.11 C ATOM 332 CG MET A 19 -9.482 3.246 2.244 1.00 2.73 C ATOM 333 SD MET A 19 -9.524 2.162 3.685 1.00 3.57 S ATOM 334 CE MET A 19 -10.517 3.131 4.819 1.00 4.32 C ATOM 0 H MET A 19 -7.419 1.169 -0.400 1.00 1.23 H new ATOM 0 HA MET A 19 -9.714 0.767 1.251 1.00 1.79 H new ATOM 0 HB2 MET A 19 -7.680 2.397 1.465 1.00 2.11 H new ATOM 0 HB3 MET A 19 -8.544 3.414 0.329 1.00 2.11 H new ATOM 0 HG2 MET A 19 -9.055 4.208 2.528 1.00 2.73 H new ATOM 0 HG3 MET A 19 -10.500 3.437 1.906 1.00 2.73 H new ATOM 0 HE1 MET A 19 -10.019 3.181 5.787 1.00 4.32 H new ATOM 0 HE2 MET A 19 -10.643 4.139 4.423 1.00 4.32 H new ATOM 0 HE3 MET A 19 -11.494 2.663 4.938 1.00 4.32 H new ATOM 344 N ARG A 20 -10.763 0.966 -1.414 1.00 2.15 N ATOM 345 CA ARG A 20 -11.841 1.220 -2.363 1.00 2.94 C ATOM 346 C ARG A 20 -12.624 -0.061 -2.637 1.00 3.25 C ATOM 347 O ARG A 20 -13.798 -0.015 -3.003 1.00 3.90 O ATOM 348 CB ARG A 20 -11.288 1.808 -3.665 1.00 3.50 C ATOM 349 CG ARG A 20 -10.216 0.954 -4.320 1.00 4.14 C ATOM 350 CD ARG A 20 -9.644 1.625 -5.560 1.00 5.00 C ATOM 351 NE ARG A 20 -8.585 0.827 -6.174 1.00 5.53 N ATOM 352 CZ ARG A 20 -7.941 1.175 -7.280 1.00 6.35 C ATOM 353 NH1 ARG A 20 -8.248 2.305 -7.901 1.00 6.73 N ATOM 354 NH2 ARG A 20 -6.991 0.393 -7.768 1.00 7.07 N ATOM 0 H ARG A 20 -10.276 0.082 -1.562 1.00 2.15 H new ATOM 0 HA ARG A 20 -12.521 1.950 -1.924 1.00 2.94 H new ATOM 0 HB2 ARG A 20 -12.110 1.945 -4.368 1.00 3.50 H new ATOM 0 HB3 ARG A 20 -10.876 2.796 -3.460 1.00 3.50 H new ATOM 0 HG2 ARG A 20 -9.415 0.765 -3.606 1.00 4.14 H new ATOM 0 HG3 ARG A 20 -10.637 -0.014 -4.591 1.00 4.14 H new ATOM 0 HD2 ARG A 20 -10.442 1.788 -6.285 1.00 5.00 H new ATOM 0 HD3 ARG A 20 -9.251 2.606 -5.293 1.00 5.00 H new ATOM 0 HE ARG A 20 -8.325 -0.051 -5.725 1.00 5.53 H new ATOM 0 HH11 ARG A 20 -8.981 2.909 -7.528 1.00 6.73 H new ATOM 0 HH12 ARG A 20 -7.751 2.571 -8.751 1.00 6.73 H new ATOM 0 HH21 ARG A 20 -6.754 -0.478 -7.293 1.00 7.07 H new ATOM 0 HH22 ARG A 20 -6.496 0.662 -8.619 1.00 7.07 H new ATOM 368 N LEU A 21 -11.974 -1.207 -2.438 1.00 3.12 N ATOM 369 CA LEU A 21 -12.621 -2.497 -2.643 1.00 3.84 C ATOM 370 C LEU A 21 -13.768 -2.679 -1.656 1.00 4.24 C ATOM 371 O LEU A 21 -14.756 -3.352 -1.946 1.00 5.01 O ATOM 372 CB LEU A 21 -11.613 -3.643 -2.487 1.00 4.12 C ATOM 373 CG LEU A 21 -10.665 -3.858 -3.673 1.00 4.38 C ATOM 374 CD1 LEU A 21 -11.448 -4.218 -4.928 1.00 5.02 C ATOM 375 CD2 LEU A 21 -9.806 -2.624 -3.912 1.00 4.86 C ATOM 0 H LEU A 21 -11.002 -1.266 -2.136 1.00 3.12 H new ATOM 0 HA LEU A 21 -13.018 -2.518 -3.658 1.00 3.84 H new ATOM 0 HB2 LEU A 21 -11.014 -3.457 -1.595 1.00 4.12 H new ATOM 0 HB3 LEU A 21 -12.165 -4.567 -2.314 1.00 4.12 H new ATOM 0 HG LEU A 21 -10.003 -4.690 -3.431 1.00 4.38 H new ATOM 0 HD11 LEU A 21 -10.757 -4.366 -5.758 1.00 5.02 H new ATOM 0 HD12 LEU A 21 -12.010 -5.136 -4.755 1.00 5.02 H new ATOM 0 HD13 LEU A 21 -12.138 -3.410 -5.171 1.00 5.02 H new ATOM 0 HD21 LEU A 21 -9.142 -2.801 -4.758 1.00 4.86 H new ATOM 0 HD22 LEU A 21 -10.448 -1.770 -4.127 1.00 4.86 H new ATOM 0 HD23 LEU A 21 -9.212 -2.416 -3.022 1.00 4.86 H new ATOM 387 N LEU A 22 -13.623 -2.075 -0.483 1.00 4.08 N ATOM 388 CA LEU A 22 -14.639 -2.166 0.555 1.00 4.88 C ATOM 389 C LEU A 22 -14.677 -0.886 1.380 1.00 5.28 C ATOM 390 O LEU A 22 -14.704 -0.918 2.609 1.00 6.01 O ATOM 391 CB LEU A 22 -14.382 -3.379 1.458 1.00 5.46 C ATOM 392 CG LEU A 22 -13.063 -3.361 2.244 1.00 6.32 C ATOM 393 CD1 LEU A 22 -12.980 -4.570 3.164 1.00 6.78 C ATOM 394 CD2 LEU A 22 -11.867 -3.328 1.300 1.00 7.00 C ATOM 0 H LEU A 22 -12.809 -1.516 -0.228 1.00 4.08 H new ATOM 0 HA LEU A 22 -15.609 -2.295 0.074 1.00 4.88 H new ATOM 0 HB2 LEU A 22 -15.205 -3.460 2.168 1.00 5.46 H new ATOM 0 HB3 LEU A 22 -14.403 -4.278 0.842 1.00 5.46 H new ATOM 0 HG LEU A 22 -13.040 -2.456 2.851 1.00 6.32 H new ATOM 0 HD11 LEU A 22 -12.040 -4.544 3.715 1.00 6.78 H new ATOM 0 HD12 LEU A 22 -13.813 -4.550 3.867 1.00 6.78 H new ATOM 0 HD13 LEU A 22 -13.028 -5.483 2.570 1.00 6.78 H new ATOM 0 HD21 LEU A 22 -10.945 -3.316 1.881 1.00 7.00 H new ATOM 0 HD22 LEU A 22 -11.882 -4.212 0.662 1.00 7.00 H new ATOM 0 HD23 LEU A 22 -11.917 -2.433 0.680 1.00 7.00 H new ATOM 406 N THR A 23 -14.683 0.240 0.686 1.00 5.18 N ATOM 407 CA THR A 23 -14.723 1.545 1.333 1.00 5.93 C ATOM 408 C THR A 23 -15.141 2.619 0.336 1.00 6.53 C ATOM 409 O THR A 23 -14.328 3.114 -0.440 1.00 6.88 O ATOM 410 CB THR A 23 -13.356 1.927 1.940 1.00 6.18 C ATOM 411 OG1 THR A 23 -12.958 0.965 2.926 1.00 6.08 O ATOM 412 CG2 THR A 23 -13.408 3.309 2.578 1.00 6.65 C ATOM 0 H THR A 23 -14.661 0.278 -0.333 1.00 5.18 H new ATOM 0 HA THR A 23 -15.453 1.480 2.139 1.00 5.93 H new ATOM 0 HB THR A 23 -12.627 1.939 1.130 1.00 6.18 H new ATOM 0 HG1 THR A 23 -13.719 0.388 3.146 1.00 6.08 H new ATOM 0 HG21 THR A 23 -12.432 3.553 2.998 1.00 6.65 H new ATOM 0 HG22 THR A 23 -13.673 4.049 1.823 1.00 6.65 H new ATOM 0 HG23 THR A 23 -14.156 3.316 3.371 1.00 6.65 H new ATOM 420 N ARG A 24 -16.419 2.971 0.361 1.00 6.98 N ATOM 421 CA ARG A 24 -16.938 3.988 -0.540 1.00 7.85 C ATOM 422 C ARG A 24 -16.469 5.366 -0.093 1.00 8.62 C ATOM 423 O ARG A 24 -16.041 6.179 -0.907 1.00 9.31 O ATOM 424 CB ARG A 24 -18.467 3.930 -0.602 1.00 8.36 C ATOM 425 CG ARG A 24 -19.152 4.067 0.749 1.00 8.60 C ATOM 426 CD ARG A 24 -20.659 4.203 0.591 1.00 9.15 C ATOM 427 NE ARG A 24 -21.008 5.306 -0.304 1.00 9.58 N ATOM 428 CZ ARG A 24 -20.659 6.572 -0.092 1.00 10.04 C ATOM 429 NH1 ARG A 24 -20.066 6.919 1.041 1.00 10.14 N ATOM 430 NH2 ARG A 24 -20.928 7.497 -0.998 1.00 10.63 N ATOM 0 H ARG A 24 -17.112 2.569 0.992 1.00 6.98 H new ATOM 0 HA ARG A 24 -16.555 3.795 -1.542 1.00 7.85 H new ATOM 0 HB2 ARG A 24 -18.823 4.723 -1.259 1.00 8.36 H new ATOM 0 HB3 ARG A 24 -18.765 2.984 -1.054 1.00 8.36 H new ATOM 0 HG2 ARG A 24 -18.925 3.196 1.364 1.00 8.60 H new ATOM 0 HG3 ARG A 24 -18.759 4.938 1.272 1.00 8.60 H new ATOM 0 HD2 ARG A 24 -21.070 3.272 0.200 1.00 9.15 H new ATOM 0 HD3 ARG A 24 -21.115 4.368 1.567 1.00 9.15 H new ATOM 0 HE ARG A 24 -21.551 5.092 -1.140 1.00 9.58 H new ATOM 0 HH11 ARG A 24 -19.876 6.214 1.754 1.00 10.14 H new ATOM 0 HH12 ARG A 24 -19.800 7.891 1.200 1.00 10.14 H new ATOM 0 HH21 ARG A 24 -21.405 7.241 -1.863 1.00 10.63 H new ATOM 0 HH22 ARG A 24 -20.659 8.467 -0.832 1.00 10.63 H new ATOM 444 N LEU A 25 -16.542 5.602 1.214 1.00 8.76 N ATOM 445 CA LEU A 25 -16.113 6.866 1.801 1.00 9.72 C ATOM 446 C LEU A 25 -16.673 8.061 1.016 1.00 10.28 C ATOM 447 O LEU A 25 -17.871 8.382 1.208 1.00 10.67 O ATOM 448 CB LEU A 25 -14.580 6.909 1.866 1.00 10.09 C ATOM 449 CG LEU A 25 -13.978 8.125 2.576 1.00 10.22 C ATOM 450 CD1 LEU A 25 -14.542 8.263 3.984 1.00 10.59 C ATOM 451 CD2 LEU A 25 -12.460 8.009 2.619 1.00 10.43 C ATOM 452 OXT LEU A 25 -15.920 8.665 0.222 1.00 10.54 O ATOM 0 H LEU A 25 -16.898 4.927 1.891 1.00 8.76 H new ATOM 0 HA LEU A 25 -16.508 6.936 2.814 1.00 9.72 H new ATOM 0 HB2 LEU A 25 -14.231 6.008 2.370 1.00 10.09 H new ATOM 0 HB3 LEU A 25 -14.191 6.876 0.848 1.00 10.09 H new ATOM 0 HG LEU A 25 -14.246 9.020 2.015 1.00 10.22 H new ATOM 0 HD11 LEU A 25 -14.100 9.133 4.469 1.00 10.59 H new ATOM 0 HD12 LEU A 25 -15.624 8.387 3.932 1.00 10.59 H new ATOM 0 HD13 LEU A 25 -14.306 7.368 4.560 1.00 10.59 H new ATOM 0 HD21 LEU A 25 -12.043 8.879 3.126 1.00 10.43 H new ATOM 0 HD22 LEU A 25 -12.179 7.105 3.159 1.00 10.43 H new ATOM 0 HD23 LEU A 25 -12.070 7.960 1.602 1.00 10.43 H new TER 464 LEU A 25