USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 236 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 10 HIS : no HD1:sc= -1.69 K(o=-1.7,f=-3.1!) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -0.0128 X(o=-1.7,f=-1.7) USER MOD Single : A 1 LYS N :NH3+ -134:sc= 0.125 (180deg=-0.169) USER MOD Single : A 1 LYS NZ :NH3+ 150:sc= -0.189 (180deg=-1.02) USER MOD Single : A 2 LYS NZ :NH3+ -149:sc= -0.0481 (180deg=-0.604) USER MOD Single : A 14 HIS : no HD1:sc= -4.97! C(o=-5!,f=-6.4!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -7.49! C(o=-10!,f=-7.5!) USER MOD Single : A 24 LYS NZ :NH3+ 157:sc= -0.979! (180deg=-2.34!) USER MOD Single : A 25 LYS NZ :NH3+ -111:sc= 0.516 (180deg=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.012 -0.899 -7.144 1.00 0.00 N ATOM 2 CA LYS A 1 -20.724 -0.574 -5.726 1.00 0.00 C ATOM 3 C LYS A 1 -21.390 -1.618 -4.842 1.00 0.00 C ATOM 4 O LYS A 1 -22.052 -2.532 -5.334 1.00 0.00 O ATOM 5 CB LYS A 1 -21.273 0.826 -5.394 1.00 0.00 C ATOM 6 CG LYS A 1 -20.648 1.871 -6.334 1.00 0.00 C ATOM 7 CD LYS A 1 -20.524 3.217 -5.605 1.00 0.00 C ATOM 8 CE LYS A 1 -20.474 4.362 -6.626 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.755 4.417 -7.382 1.00 0.00 N ATOM 0 H1 LYS A 1 -20.137 -0.827 -7.701 1.00 0.00 H new ATOM 0 H2 LYS A 1 -21.385 -1.867 -7.209 1.00 0.00 H new ATOM 0 H3 LYS A 1 -21.716 -0.231 -7.517 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.648 -0.578 -5.552 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.358 0.834 -5.497 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -21.049 1.077 -4.357 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.666 1.534 -6.665 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.263 1.985 -7.226 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -21.370 3.355 -4.932 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -19.623 3.226 -4.991 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.301 5.310 -6.116 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.641 4.213 -7.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.947 5.398 -7.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.685 3.816 -8.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -22.530 4.075 -6.778 1.00 0.00 H new ATOM 25 N LYS A 2 -21.204 -1.476 -3.538 1.00 0.00 N ATOM 26 CA LYS A 2 -21.784 -2.403 -2.579 1.00 0.00 C ATOM 27 C LYS A 2 -21.527 -1.896 -1.168 1.00 0.00 C ATOM 28 O LYS A 2 -21.075 -0.764 -0.980 1.00 0.00 O ATOM 29 CB LYS A 2 -21.172 -3.802 -2.749 1.00 0.00 C ATOM 30 CG LYS A 2 -22.274 -4.833 -3.035 1.00 0.00 C ATOM 31 CD LYS A 2 -22.951 -5.252 -1.724 1.00 0.00 C ATOM 32 CE LYS A 2 -23.865 -6.454 -1.975 1.00 0.00 C ATOM 33 NZ LYS A 2 -24.745 -6.169 -3.136 1.00 0.00 N ATOM 0 H LYS A 2 -20.654 -0.726 -3.119 1.00 0.00 H new ATOM 0 HA LYS A 2 -22.858 -2.470 -2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -20.451 -3.794 -3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -20.628 -4.081 -1.846 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -23.012 -4.410 -3.716 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -21.848 -5.706 -3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -22.197 -5.506 -0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -23.530 -4.421 -1.321 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -23.268 -7.345 -2.167 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.467 -6.658 -1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -25.653 -6.660 -3.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -24.912 -5.145 -3.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -24.287 -6.502 -4.008 1.00 0.00 H new ATOM 47 N ALA A 3 -21.803 -2.738 -0.182 1.00 0.00 N ATOM 48 CA ALA A 3 -21.588 -2.365 1.211 1.00 0.00 C ATOM 49 C ALA A 3 -20.096 -2.178 1.475 1.00 0.00 C ATOM 50 O ALA A 3 -19.278 -2.977 1.019 1.00 0.00 O ATOM 51 CB ALA A 3 -22.144 -3.452 2.144 1.00 0.00 C ATOM 0 H ALA A 3 -22.174 -3.678 -0.318 1.00 0.00 H new ATOM 0 HA ALA A 3 -22.110 -1.428 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -21.977 -3.161 3.181 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -23.213 -3.571 1.968 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -21.637 -4.396 1.946 1.00 0.00 H new ATOM 57 N LEU A 4 -19.746 -1.125 2.208 1.00 0.00 N ATOM 58 CA LEU A 4 -18.346 -0.855 2.517 1.00 0.00 C ATOM 59 C LEU A 4 -17.572 -0.569 1.233 1.00 0.00 C ATOM 60 O LEU A 4 -18.124 -0.016 0.279 1.00 0.00 O ATOM 61 CB LEU A 4 -17.732 -2.057 3.251 1.00 0.00 C ATOM 62 CG LEU A 4 -16.859 -1.567 4.417 1.00 0.00 C ATOM 63 CD1 LEU A 4 -17.746 -0.971 5.516 1.00 0.00 C ATOM 64 CD2 LEU A 4 -16.070 -2.741 4.997 1.00 0.00 C ATOM 0 H LEU A 4 -20.406 -0.451 2.596 1.00 0.00 H new ATOM 0 HA LEU A 4 -18.287 0.021 3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -18.522 -2.708 3.625 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -17.132 -2.649 2.560 1.00 0.00 H new ATOM 0 HG LEU A 4 -16.171 -0.806 4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -17.122 -0.625 6.340 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -18.311 -0.131 5.112 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -18.437 -1.732 5.879 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.452 -2.391 5.824 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -16.762 -3.502 5.358 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -15.433 -3.169 4.223 1.00 0.00 H new ATOM 76 N LEU A 5 -16.296 -0.941 1.216 1.00 0.00 N ATOM 77 CA LEU A 5 -15.450 -0.726 0.048 1.00 0.00 C ATOM 78 C LEU A 5 -14.120 -1.440 0.240 1.00 0.00 C ATOM 79 O LEU A 5 -13.524 -1.373 1.317 1.00 0.00 O ATOM 80 CB LEU A 5 -15.204 0.774 -0.161 1.00 0.00 C ATOM 81 CG LEU A 5 -14.633 1.014 -1.562 1.00 0.00 C ATOM 82 CD1 LEU A 5 -15.764 0.927 -2.593 1.00 0.00 C ATOM 83 CD2 LEU A 5 -13.989 2.402 -1.632 1.00 0.00 C ATOM 0 H LEU A 5 -15.825 -1.393 1.999 1.00 0.00 H new ATOM 0 HA LEU A 5 -15.955 -1.127 -0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -16.136 1.326 -0.038 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.511 1.147 0.593 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.879 0.257 -1.777 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -15.360 1.097 -3.591 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -16.220 -0.062 -2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.517 1.684 -2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -13.585 2.566 -2.631 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.739 3.162 -1.415 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.184 2.467 -0.900 1.00 0.00 H new ATOM 95 N ALA A 6 -13.665 -2.128 -0.804 1.00 0.00 N ATOM 96 CA ALA A 6 -12.403 -2.858 -0.739 1.00 0.00 C ATOM 97 C ALA A 6 -11.253 -1.908 -0.418 1.00 0.00 C ATOM 98 O ALA A 6 -10.679 -1.288 -1.317 1.00 0.00 O ATOM 99 CB ALA A 6 -12.128 -3.571 -2.072 1.00 0.00 C ATOM 0 H ALA A 6 -14.148 -2.195 -1.700 1.00 0.00 H new ATOM 0 HA ALA A 6 -12.480 -3.602 0.054 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.183 -4.111 -2.008 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.934 -4.274 -2.282 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -12.071 -2.835 -2.874 1.00 0.00 H new ATOM 105 N LEU A 7 -10.920 -1.797 0.860 1.00 0.00 N ATOM 106 CA LEU A 7 -9.833 -0.922 1.281 1.00 0.00 C ATOM 107 C LEU A 7 -8.631 -1.751 1.712 1.00 0.00 C ATOM 108 O LEU A 7 -8.704 -2.977 1.765 1.00 0.00 O ATOM 109 CB LEU A 7 -10.286 -0.039 2.446 1.00 0.00 C ATOM 110 CG LEU A 7 -10.518 1.393 1.951 1.00 0.00 C ATOM 111 CD1 LEU A 7 -11.876 1.481 1.247 1.00 0.00 C ATOM 112 CD2 LEU A 7 -10.506 2.354 3.144 1.00 0.00 C ATOM 0 H LEU A 7 -11.382 -2.297 1.619 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.552 -0.289 0.439 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.203 -0.437 2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.532 -0.044 3.233 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.727 1.664 1.252 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.039 2.500 0.896 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.890 0.798 0.398 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -12.667 1.208 1.946 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.671 3.372 2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.297 2.078 3.841 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.541 2.296 3.648 1.00 0.00 H new ATOM 124 N ALA A 8 -7.528 -1.071 2.013 1.00 0.00 N ATOM 125 CA ALA A 8 -6.296 -1.737 2.443 1.00 0.00 C ATOM 126 C ALA A 8 -5.582 -2.346 1.256 1.00 0.00 C ATOM 127 O ALA A 8 -4.368 -2.511 1.262 1.00 0.00 O ATOM 128 CB ALA A 8 -6.599 -2.834 3.468 1.00 0.00 C ATOM 0 H ALA A 8 -7.460 -0.054 1.968 1.00 0.00 H new ATOM 0 HA ALA A 8 -5.655 -0.986 2.905 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.669 -3.314 3.772 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.082 -2.394 4.340 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.261 -3.576 3.022 1.00 0.00 H new ATOM 134 N LEU A 9 -6.352 -2.671 0.243 1.00 0.00 N ATOM 135 CA LEU A 9 -5.809 -3.266 -0.964 1.00 0.00 C ATOM 136 C LEU A 9 -4.881 -2.295 -1.657 1.00 0.00 C ATOM 137 O LEU A 9 -3.661 -2.438 -1.624 1.00 0.00 O ATOM 138 CB LEU A 9 -6.959 -3.622 -1.901 1.00 0.00 C ATOM 139 CG LEU A 9 -7.312 -5.104 -1.756 1.00 0.00 C ATOM 140 CD1 LEU A 9 -8.077 -5.324 -0.452 1.00 0.00 C ATOM 141 CD2 LEU A 9 -8.184 -5.536 -2.938 1.00 0.00 C ATOM 0 H LEU A 9 -7.363 -2.534 0.228 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.247 -4.162 -0.700 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.830 -3.008 -1.671 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.679 -3.405 -2.932 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.396 -5.695 -1.742 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.327 -6.380 -0.351 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.457 -5.016 0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.993 -4.733 -0.464 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.437 -6.591 -2.837 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.099 -4.943 -2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.638 -5.381 -3.869 1.00 0.00 H new ATOM 153 N HIS A 10 -5.478 -1.292 -2.260 1.00 0.00 N ATOM 154 CA HIS A 10 -4.701 -0.269 -2.947 1.00 0.00 C ATOM 155 C HIS A 10 -3.858 0.418 -1.914 1.00 0.00 C ATOM 156 O HIS A 10 -2.703 0.779 -2.130 1.00 0.00 O ATOM 157 CB HIS A 10 -5.624 0.723 -3.642 1.00 0.00 C ATOM 158 CG HIS A 10 -5.987 1.858 -2.722 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.120 2.910 -2.463 1.00 0.00 N ATOM 160 CD2 HIS A 10 -7.131 2.127 -2.008 1.00 0.00 C ATOM 161 CE1 HIS A 10 -5.751 3.759 -1.624 1.00 0.00 C ATOM 162 NE2 HIS A 10 -6.980 3.325 -1.311 1.00 0.00 N ATOM 0 H HIS A 10 -6.489 -1.157 -2.293 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.070 -0.714 -3.716 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.136 1.115 -4.534 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.529 0.213 -3.972 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.013 1.504 -1.990 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.319 4.676 -1.251 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -7.658 3.774 -0.696 1.00 0.00 H new ATOM 171 N HIS A 11 -4.466 0.536 -0.764 1.00 0.00 N ATOM 172 CA HIS A 11 -3.828 1.112 0.384 1.00 0.00 C ATOM 173 C HIS A 11 -2.501 0.423 0.596 1.00 0.00 C ATOM 174 O HIS A 11 -1.549 1.004 1.113 1.00 0.00 O ATOM 175 CB HIS A 11 -4.709 0.845 1.583 1.00 0.00 C ATOM 176 CG HIS A 11 -5.356 2.118 2.048 1.00 0.00 C ATOM 177 ND1 HIS A 11 -4.703 3.031 2.862 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.598 2.647 1.812 1.00 0.00 C ATOM 179 CE1 HIS A 11 -5.551 4.054 3.081 1.00 0.00 C ATOM 180 NE2 HIS A 11 -6.720 3.868 2.465 1.00 0.00 N ATOM 0 H HIS A 11 -5.426 0.232 -0.599 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.674 2.182 0.246 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.474 0.113 1.325 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.116 0.415 2.390 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.366 2.185 1.210 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -5.314 4.919 3.682 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.529 4.489 2.472 1.00 0.00 H new ATOM 189 N LEU A 12 -2.453 -0.831 0.182 1.00 0.00 N ATOM 190 CA LEU A 12 -1.234 -1.602 0.323 1.00 0.00 C ATOM 191 C LEU A 12 -0.286 -1.193 -0.765 1.00 0.00 C ATOM 192 O LEU A 12 0.906 -0.980 -0.542 1.00 0.00 O ATOM 193 CB LEU A 12 -1.531 -3.095 0.188 1.00 0.00 C ATOM 194 CG LEU A 12 -0.748 -3.877 1.233 1.00 0.00 C ATOM 195 CD1 LEU A 12 -1.436 -3.723 2.587 1.00 0.00 C ATOM 196 CD2 LEU A 12 -0.714 -5.353 0.831 1.00 0.00 C ATOM 0 H LEU A 12 -3.232 -1.330 -0.248 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.799 -1.416 1.305 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.599 -3.275 0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.264 -3.439 -0.811 1.00 0.00 H new ATOM 0 HG LEU A 12 0.272 -3.498 1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.882 -4.280 3.342 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.465 -2.669 2.862 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.453 -4.110 2.524 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.155 -5.920 1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.732 -5.738 0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.231 -5.454 -0.141 1.00 0.00 H new ATOM 208 N ALA A 13 -0.850 -1.068 -1.942 1.00 0.00 N ATOM 209 CA ALA A 13 -0.074 -0.656 -3.106 1.00 0.00 C ATOM 210 C ALA A 13 0.621 0.652 -2.784 1.00 0.00 C ATOM 211 O ALA A 13 1.720 0.938 -3.258 1.00 0.00 O ATOM 212 CB ALA A 13 -0.979 -0.477 -4.325 1.00 0.00 C ATOM 0 H ALA A 13 -1.838 -1.243 -2.128 1.00 0.00 H new ATOM 0 HA ALA A 13 0.661 -1.426 -3.341 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.379 -0.170 -5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.477 -1.420 -4.550 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.727 0.287 -4.113 1.00 0.00 H new ATOM 218 N HIS A 14 -0.039 1.431 -1.945 1.00 0.00 N ATOM 219 CA HIS A 14 0.483 2.710 -1.504 1.00 0.00 C ATOM 220 C HIS A 14 1.687 2.482 -0.617 1.00 0.00 C ATOM 221 O HIS A 14 2.774 3.015 -0.862 1.00 0.00 O ATOM 222 CB HIS A 14 -0.617 3.448 -0.754 1.00 0.00 C ATOM 223 CG HIS A 14 -0.048 4.311 0.337 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.895 5.300 0.095 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.279 4.332 1.686 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.192 5.870 1.280 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.501 5.320 2.283 1.00 0.00 N ATOM 0 H HIS A 14 -0.950 1.194 -1.552 1.00 0.00 H new ATOM 0 HA HIS A 14 0.798 3.312 -2.356 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.184 4.065 -1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.314 2.728 -0.325 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.963 3.680 2.209 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.902 6.674 1.404 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.537 5.569 3.271 1.00 0.00 H new ATOM 236 N LEU A 15 1.504 1.641 0.380 1.00 0.00 N ATOM 237 CA LEU A 15 2.602 1.298 1.256 1.00 0.00 C ATOM 238 C LEU A 15 3.678 0.731 0.382 1.00 0.00 C ATOM 239 O LEU A 15 4.867 0.968 0.566 1.00 0.00 O ATOM 240 CB LEU A 15 2.193 0.208 2.252 1.00 0.00 C ATOM 241 CG LEU A 15 1.444 0.785 3.461 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.729 2.083 3.087 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.415 -0.241 3.933 1.00 0.00 C ATOM 0 H LEU A 15 0.617 1.188 0.601 1.00 0.00 H new ATOM 0 HA LEU A 15 2.920 2.179 1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.560 -0.524 1.749 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.082 -0.321 2.595 1.00 0.00 H new ATOM 0 HG LEU A 15 2.160 1.002 4.254 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.205 2.474 3.959 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.460 2.815 2.744 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.011 1.887 2.290 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.126 0.155 4.793 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.288 -0.449 3.126 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.924 -1.162 4.217 1.00 0.00 H new ATOM 255 N ALA A 16 3.207 -0.015 -0.590 1.00 0.00 N ATOM 256 CA ALA A 16 4.093 -0.655 -1.547 1.00 0.00 C ATOM 257 C ALA A 16 4.832 0.396 -2.352 1.00 0.00 C ATOM 258 O ALA A 16 5.953 0.174 -2.804 1.00 0.00 O ATOM 259 CB ALA A 16 3.292 -1.557 -2.487 1.00 0.00 C ATOM 0 H ALA A 16 2.215 -0.197 -0.743 1.00 0.00 H new ATOM 0 HA ALA A 16 4.816 -1.263 -1.003 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.967 -2.031 -3.200 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.780 -2.324 -1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.557 -0.959 -3.026 1.00 0.00 H new ATOM 265 N LEU A 17 4.186 1.536 -2.523 1.00 0.00 N ATOM 266 CA LEU A 17 4.768 2.633 -3.277 1.00 0.00 C ATOM 267 C LEU A 17 6.045 3.114 -2.627 1.00 0.00 C ATOM 268 O LEU A 17 7.083 3.208 -3.277 1.00 0.00 O ATOM 269 CB LEU A 17 3.734 3.774 -3.430 1.00 0.00 C ATOM 270 CG LEU A 17 4.169 5.050 -2.685 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.329 5.730 -3.427 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.979 6.020 -2.604 1.00 0.00 C ATOM 0 H LEU A 17 3.256 1.727 -2.149 1.00 0.00 H new ATOM 0 HA LEU A 17 5.031 2.280 -4.274 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.597 4.000 -4.487 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.769 3.442 -3.048 1.00 0.00 H new ATOM 0 HG LEU A 17 4.499 4.781 -1.682 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.627 6.630 -2.890 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.175 5.045 -3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.010 5.997 -4.434 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.282 6.925 -2.077 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.651 6.279 -3.611 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.158 5.545 -2.066 1.00 0.00 H new ATOM 284 N HIS A 18 5.982 3.408 -1.346 1.00 0.00 N ATOM 285 CA HIS A 18 7.183 3.867 -0.661 1.00 0.00 C ATOM 286 C HIS A 18 8.060 2.687 -0.370 1.00 0.00 C ATOM 287 O HIS A 18 9.281 2.750 -0.523 1.00 0.00 O ATOM 288 CB HIS A 18 6.842 4.632 0.597 1.00 0.00 C ATOM 289 CG HIS A 18 6.295 3.741 1.665 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.027 3.293 1.893 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.070 3.260 2.707 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.998 2.545 3.067 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.260 2.552 3.516 1.00 0.00 N flip ATOM 0 H HIS A 18 5.144 3.343 -0.768 1.00 0.00 H new ATOM 0 HA HIS A 18 7.723 4.559 -1.307 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.735 5.136 0.968 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.112 5.407 0.363 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.129 3.423 2.845 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.143 2.063 3.518 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.569 2.079 4.366 1.00 0.00 H new ATOM 302 N LEU A 19 7.423 1.594 -0.010 1.00 0.00 N ATOM 303 CA LEU A 19 8.160 0.363 0.230 1.00 0.00 C ATOM 304 C LEU A 19 9.060 0.151 -0.965 1.00 0.00 C ATOM 305 O LEU A 19 10.172 -0.375 -0.856 1.00 0.00 O ATOM 306 CB LEU A 19 7.208 -0.829 0.343 1.00 0.00 C ATOM 307 CG LEU A 19 7.078 -1.279 1.793 1.00 0.00 C ATOM 308 CD1 LEU A 19 8.462 -1.550 2.386 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.379 -0.192 2.603 1.00 0.00 C ATOM 0 H LEU A 19 6.414 1.527 0.122 1.00 0.00 H new ATOM 0 HA LEU A 19 8.723 0.440 1.160 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.228 -0.556 -0.048 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.576 -1.654 -0.267 1.00 0.00 H new ATOM 0 HG LEU A 19 6.491 -2.197 1.829 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.357 -1.871 3.422 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.957 -2.333 1.812 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.059 -0.639 2.347 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.286 -0.514 3.640 1.00 0.00 H new ATOM 0 HD22 LEU A 19 6.964 0.727 2.559 1.00 0.00 H new ATOM 0 HD23 LEU A 19 5.387 -0.011 2.189 1.00 0.00 H new ATOM 321 N ALA A 20 8.556 0.600 -2.109 1.00 0.00 N ATOM 322 CA ALA A 20 9.302 0.497 -3.361 1.00 0.00 C ATOM 323 C ALA A 20 10.509 1.406 -3.290 1.00 0.00 C ATOM 324 O ALA A 20 11.656 0.962 -3.380 1.00 0.00 O ATOM 325 CB ALA A 20 8.435 0.906 -4.553 1.00 0.00 C ATOM 0 H ALA A 20 7.639 1.037 -2.197 1.00 0.00 H new ATOM 0 HA ALA A 20 9.611 -0.539 -3.499 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.015 0.820 -5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.565 0.252 -4.611 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.106 1.938 -4.427 1.00 0.00 H new ATOM 331 N LEU A 21 10.230 2.681 -3.103 1.00 0.00 N ATOM 332 CA LEU A 21 11.288 3.671 -2.985 1.00 0.00 C ATOM 333 C LEU A 21 12.315 3.165 -1.996 1.00 0.00 C ATOM 334 O LEU A 21 13.516 3.148 -2.272 1.00 0.00 O ATOM 335 CB LEU A 21 10.723 5.002 -2.484 1.00 0.00 C ATOM 336 CG LEU A 21 9.601 5.475 -3.416 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.078 6.828 -2.934 1.00 0.00 C ATOM 338 CD2 LEU A 21 10.140 5.618 -4.841 1.00 0.00 C ATOM 0 H LEU A 21 9.285 3.057 -3.029 1.00 0.00 H new ATOM 0 HA LEU A 21 11.742 3.829 -3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.341 4.886 -1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.514 5.751 -2.443 1.00 0.00 H new ATOM 0 HG LEU A 21 8.792 4.744 -3.407 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.280 7.166 -3.595 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.691 6.728 -1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.889 7.556 -2.943 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.340 5.954 -5.501 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.950 6.347 -4.852 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.514 4.654 -5.187 1.00 0.00 H new ATOM 350 N ALA A 22 11.814 2.736 -0.848 1.00 0.00 N ATOM 351 CA ALA A 22 12.666 2.197 0.202 1.00 0.00 C ATOM 352 C ALA A 22 13.484 1.041 -0.347 1.00 0.00 C ATOM 353 O ALA A 22 14.682 0.925 -0.085 1.00 0.00 O ATOM 354 CB ALA A 22 11.816 1.716 1.380 1.00 0.00 C ATOM 0 H ALA A 22 10.820 2.750 -0.619 1.00 0.00 H new ATOM 0 HA ALA A 22 13.337 2.982 0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.466 1.315 2.158 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.243 2.552 1.781 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.133 0.937 1.042 1.00 0.00 H new ATOM 360 N LEU A 23 12.825 0.205 -1.134 1.00 0.00 N ATOM 361 CA LEU A 23 13.489 -0.931 -1.753 1.00 0.00 C ATOM 362 C LEU A 23 14.590 -0.420 -2.664 1.00 0.00 C ATOM 363 O LEU A 23 15.738 -0.862 -2.591 1.00 0.00 O ATOM 364 CB LEU A 23 12.490 -1.766 -2.566 1.00 0.00 C ATOM 365 CG LEU A 23 12.613 -3.243 -2.176 1.00 0.00 C ATOM 366 CD1 LEU A 23 11.312 -3.966 -2.520 1.00 0.00 C ATOM 367 CD2 LEU A 23 13.769 -3.888 -2.943 1.00 0.00 C ATOM 0 H LEU A 23 11.834 0.291 -1.359 1.00 0.00 H new ATOM 0 HA LEU A 23 13.911 -1.566 -0.974 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.474 -1.415 -2.383 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.682 -1.644 -3.632 1.00 0.00 H new ATOM 0 HG LEU A 23 12.805 -3.318 -1.106 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.396 -5.017 -2.244 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.487 -3.511 -1.971 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.123 -3.886 -3.591 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.852 -4.938 -2.662 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.582 -3.813 -4.014 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.699 -3.373 -2.700 1.00 0.00 H new ATOM 379 N LYS A 24 14.226 0.530 -3.507 1.00 0.00 N ATOM 380 CA LYS A 24 15.184 1.129 -4.429 1.00 0.00 C ATOM 381 C LYS A 24 16.296 1.810 -3.645 1.00 0.00 C ATOM 382 O LYS A 24 17.449 1.841 -4.078 1.00 0.00 O ATOM 383 CB LYS A 24 14.486 2.157 -5.329 1.00 0.00 C ATOM 384 CG LYS A 24 15.199 2.224 -6.687 1.00 0.00 C ATOM 385 CD LYS A 24 15.526 3.682 -7.039 1.00 0.00 C ATOM 386 CE LYS A 24 16.690 4.193 -6.178 1.00 0.00 C ATOM 387 NZ LYS A 24 17.750 3.148 -6.079 1.00 0.00 N ATOM 0 H LYS A 24 13.280 0.904 -3.575 1.00 0.00 H new ATOM 0 HA LYS A 24 15.608 0.342 -5.053 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.441 1.882 -5.469 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.496 3.138 -4.853 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.116 1.635 -6.655 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.567 1.788 -7.460 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.786 3.758 -8.095 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.647 4.307 -6.881 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.104 5.102 -6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.330 4.453 -5.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.660 3.597 -5.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.501 2.471 -5.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.828 2.646 -6.986 1.00 0.00 H new ATOM 401 N LYS A 25 15.928 2.348 -2.491 1.00 0.00 N ATOM 402 CA LYS A 25 16.872 3.036 -1.611 1.00 0.00 C ATOM 403 C LYS A 25 17.470 4.267 -2.291 1.00 0.00 C ATOM 404 O LYS A 25 17.736 4.262 -3.495 1.00 0.00 O ATOM 405 CB LYS A 25 17.998 2.084 -1.187 1.00 0.00 C ATOM 406 CG LYS A 25 18.414 2.393 0.258 1.00 0.00 C ATOM 407 CD LYS A 25 19.940 2.379 0.372 1.00 0.00 C ATOM 408 CE LYS A 25 20.494 3.785 0.137 1.00 0.00 C ATOM 409 NZ LYS A 25 20.039 4.709 1.215 1.00 0.00 N ATOM 0 H LYS A 25 14.972 2.322 -2.136 1.00 0.00 H new ATOM 0 HA LYS A 25 16.322 3.363 -0.728 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.663 1.050 -1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.853 2.195 -1.854 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.027 3.367 0.557 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.983 1.656 0.936 1.00 0.00 H new ATOM 0 HD2 LYS A 25 20.236 2.023 1.359 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.361 1.687 -0.357 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.583 3.754 0.111 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.163 4.156 -0.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.367 5.398 0.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.574 4.162 1.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.859 5.213 1.610 1.00 0.00 H new ATOM 423 N ALA A 26 17.689 5.317 -1.507 1.00 0.00 N ATOM 424 CA ALA A 26 18.261 6.549 -2.028 1.00 0.00 C ATOM 425 C ALA A 26 19.130 7.216 -0.968 1.00 0.00 C ATOM 426 O ALA A 26 19.734 8.222 -1.272 1.00 0.00 O ATOM 427 CB ALA A 26 17.143 7.505 -2.451 1.00 0.00 C ATOM 428 OXT ALA A 26 19.176 6.708 0.135 1.00 0.00 O ATOM 0 H ALA A 26 17.479 5.338 -0.509 1.00 0.00 H new ATOM 0 HA ALA A 26 18.878 6.309 -2.894 1.00 0.00 H new ATOM 0 HB1 ALA A 26 17.579 8.425 -2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 26 16.536 7.035 -3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 26 16.517 7.736 -1.589 1.00 0.00 H new TER 434 ALA A 26