USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 254 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 THR OG1 : rot -27:sc= 0.0393 USER MOD Set 2.1: A 1 GLY N :NH3+ -119:sc= 0.2 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot -59:sc= 0.689 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0122) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.020 -10.684 11.460 1.00 0.00 N ATOM 2 CA GLY A 1 13.997 -10.585 10.388 1.00 0.00 C ATOM 3 C GLY A 1 13.714 -9.372 9.539 1.00 0.00 C ATOM 4 O GLY A 1 12.698 -8.728 9.748 1.00 0.00 O ATOM 0 H1 GLY A 1 13.506 -10.631 12.378 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.339 -9.902 11.383 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.515 -11.590 11.387 1.00 0.00 H new ATOM 0 HA2 GLY A 1 15.002 -10.519 10.806 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.966 -11.484 9.773 1.00 0.00 H new ATOM 8 N ILE A 2 14.599 -9.055 8.567 1.00 0.00 N ATOM 9 CA ILE A 2 14.333 -7.930 7.673 1.00 0.00 C ATOM 10 C ILE A 2 13.340 -8.412 6.640 1.00 0.00 C ATOM 11 O ILE A 2 12.322 -7.762 6.455 1.00 0.00 O ATOM 12 CB ILE A 2 15.635 -7.376 7.018 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.591 -6.828 8.123 1.00 0.00 C ATOM 14 CG2 ILE A 2 15.284 -6.285 5.969 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.961 -6.337 7.583 1.00 0.00 C ATOM 0 H ILE A 2 15.473 -9.550 8.393 1.00 0.00 H new ATOM 0 HA ILE A 2 13.921 -7.092 8.235 1.00 0.00 H new ATOM 0 HB ILE A 2 16.152 -8.181 6.496 1.00 0.00 H new ATOM 0 HG12 ILE A 2 16.099 -6.004 8.639 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.762 -7.611 8.862 1.00 0.00 H new ATOM 0 HG21 ILE A 2 16.201 -5.905 5.518 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.650 -6.716 5.194 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.754 -5.467 6.458 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.569 -5.971 8.411 1.00 0.00 H new ATOM 0 HD12 ILE A 2 18.476 -7.163 7.092 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.802 -5.531 6.866 1.00 0.00 H new ATOM 27 N LEU A 3 13.612 -9.546 5.952 1.00 0.00 N ATOM 28 CA LEU A 3 12.673 -10.020 4.937 1.00 0.00 C ATOM 29 C LEU A 3 11.295 -10.195 5.528 1.00 0.00 C ATOM 30 O LEU A 3 10.340 -9.929 4.816 1.00 0.00 O ATOM 31 CB LEU A 3 13.177 -11.293 4.192 1.00 0.00 C ATOM 32 CG LEU A 3 13.242 -12.594 5.053 1.00 0.00 C ATOM 33 CD1 LEU A 3 11.896 -13.376 5.046 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.364 -13.536 4.528 1.00 0.00 C ATOM 0 H LEU A 3 14.443 -10.123 6.081 1.00 0.00 H new ATOM 0 HA LEU A 3 12.606 -9.250 4.168 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.524 -11.475 3.338 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.172 -11.091 3.795 1.00 0.00 H new ATOM 0 HG LEU A 3 13.454 -12.280 6.075 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.993 -14.272 5.659 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.106 -12.744 5.450 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.646 -13.661 4.024 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.397 -14.438 5.138 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.158 -13.806 3.492 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.325 -13.024 4.585 1.00 0.00 H new ATOM 46 N SER A 4 11.155 -10.623 6.807 1.00 0.00 N ATOM 47 CA SER A 4 9.815 -10.781 7.374 1.00 0.00 C ATOM 48 C SER A 4 9.046 -9.489 7.230 1.00 0.00 C ATOM 49 O SER A 4 7.865 -9.531 6.922 1.00 0.00 O ATOM 50 CB SER A 4 9.812 -11.199 8.870 1.00 0.00 C ATOM 51 OG SER A 4 10.211 -10.130 9.740 1.00 0.00 O ATOM 0 H SER A 4 11.925 -10.854 7.434 1.00 0.00 H new ATOM 0 HA SER A 4 9.344 -11.589 6.815 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.813 -11.536 9.148 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.484 -12.046 9.009 1.00 0.00 H new ATOM 0 HG SER A 4 11.114 -9.834 9.501 1.00 0.00 H new ATOM 57 N SER A 5 9.706 -8.327 7.447 1.00 0.00 N ATOM 58 CA SER A 5 9.003 -7.056 7.319 1.00 0.00 C ATOM 59 C SER A 5 8.586 -6.832 5.884 1.00 0.00 C ATOM 60 O SER A 5 7.422 -6.538 5.660 1.00 0.00 O ATOM 61 CB SER A 5 9.882 -5.873 7.801 1.00 0.00 C ATOM 62 OG SER A 5 10.327 -6.156 9.138 1.00 0.00 O ATOM 0 H SER A 5 10.691 -8.255 7.702 1.00 0.00 H new ATOM 0 HA SER A 5 8.116 -7.101 7.951 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.736 -5.740 7.137 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.313 -4.944 7.779 1.00 0.00 H new ATOM 0 HG SER A 5 10.887 -5.419 9.459 1.00 0.00 H new ATOM 68 N PHE A 6 9.507 -6.952 4.899 1.00 0.00 N ATOM 69 CA PHE A 6 9.123 -6.648 3.522 1.00 0.00 C ATOM 70 C PHE A 6 8.062 -7.614 3.050 1.00 0.00 C ATOM 71 O PHE A 6 7.014 -7.162 2.616 1.00 0.00 O ATOM 72 CB PHE A 6 10.310 -6.656 2.520 1.00 0.00 C ATOM 73 CG PHE A 6 11.289 -5.495 2.765 1.00 0.00 C ATOM 74 CD1 PHE A 6 10.860 -4.171 2.617 1.00 0.00 C ATOM 75 CD2 PHE A 6 12.622 -5.739 3.118 1.00 0.00 C ATOM 76 CE1 PHE A 6 11.734 -3.105 2.851 1.00 0.00 C ATOM 77 CE2 PHE A 6 13.512 -4.676 3.300 1.00 0.00 C ATOM 78 CZ PHE A 6 13.065 -3.357 3.189 1.00 0.00 C ATOM 0 H PHE A 6 10.475 -7.244 5.032 1.00 0.00 H new ATOM 0 HA PHE A 6 8.735 -5.629 3.540 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.845 -7.602 2.601 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.924 -6.594 1.502 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.842 -3.970 2.318 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.965 -6.755 3.250 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.380 -2.088 2.770 1.00 0.00 H new ATOM 0 HE2 PHE A 6 14.549 -4.875 3.527 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.745 -2.537 3.364 1.00 0.00 H new ATOM 88 N LYS A 7 8.291 -8.945 3.115 1.00 0.00 N ATOM 89 CA LYS A 7 7.261 -9.871 2.642 1.00 0.00 C ATOM 90 C LYS A 7 5.960 -9.604 3.364 1.00 0.00 C ATOM 91 O LYS A 7 4.917 -9.756 2.752 1.00 0.00 O ATOM 92 CB LYS A 7 7.677 -11.370 2.741 1.00 0.00 C ATOM 93 CG LYS A 7 7.761 -11.916 4.197 1.00 0.00 C ATOM 94 CD LYS A 7 6.419 -12.463 4.776 1.00 0.00 C ATOM 95 CE LYS A 7 6.251 -14.003 4.618 1.00 0.00 C ATOM 96 NZ LYS A 7 6.251 -14.467 3.212 1.00 0.00 N ATOM 0 H LYS A 7 9.142 -9.379 3.474 1.00 0.00 H new ATOM 0 HA LYS A 7 7.125 -9.683 1.577 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.961 -11.971 2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.647 -11.498 2.261 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.504 -12.713 4.228 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.122 -11.119 4.847 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.358 -12.206 5.834 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.588 -11.963 4.278 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.057 -14.503 5.155 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.317 -14.307 5.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.135 -15.500 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.466 -14.018 2.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.152 -14.209 2.761 1.00 0.00 H new ATOM 110 N GLY A 8 5.975 -9.203 4.655 1.00 0.00 N ATOM 111 CA GLY A 8 4.714 -8.928 5.337 1.00 0.00 C ATOM 112 C GLY A 8 4.058 -7.679 4.796 1.00 0.00 C ATOM 113 O GLY A 8 2.846 -7.676 4.645 1.00 0.00 O ATOM 0 H GLY A 8 6.815 -9.070 5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.040 -9.776 5.216 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.894 -8.813 6.406 1.00 0.00 H new ATOM 117 N VAL A 9 4.842 -6.607 4.529 1.00 0.00 N ATOM 118 CA VAL A 9 4.265 -5.313 4.157 1.00 0.00 C ATOM 119 C VAL A 9 4.366 -5.089 2.662 1.00 0.00 C ATOM 120 O VAL A 9 3.343 -4.920 2.015 1.00 0.00 O ATOM 121 CB VAL A 9 4.978 -4.176 4.954 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.454 -2.774 4.537 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.792 -4.388 6.483 1.00 0.00 C ATOM 0 H VAL A 9 5.861 -6.621 4.566 1.00 0.00 H new ATOM 0 HA VAL A 9 3.206 -5.305 4.414 1.00 0.00 H new ATOM 0 HB VAL A 9 6.041 -4.220 4.716 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.972 -2.006 5.112 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.638 -2.618 3.474 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.383 -2.713 4.732 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.295 -3.587 7.025 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.729 -4.378 6.725 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.221 -5.347 6.772 1.00 0.00 H new ATOM 133 N ALA A 10 5.592 -5.059 2.094 1.00 0.00 N ATOM 134 CA ALA A 10 5.748 -4.697 0.687 1.00 0.00 C ATOM 135 C ALA A 10 5.030 -5.633 -0.258 1.00 0.00 C ATOM 136 O ALA A 10 4.732 -5.195 -1.358 1.00 0.00 O ATOM 137 CB ALA A 10 7.241 -4.641 0.270 1.00 0.00 C ATOM 0 H ALA A 10 6.461 -5.277 2.582 1.00 0.00 H new ATOM 0 HA ALA A 10 5.295 -3.709 0.605 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.315 -4.369 -0.783 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.760 -3.897 0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.699 -5.618 0.425 1.00 0.00 H new ATOM 143 N LYS A 11 4.755 -6.903 0.123 1.00 0.00 N ATOM 144 CA LYS A 11 4.080 -7.833 -0.788 1.00 0.00 C ATOM 145 C LYS A 11 3.028 -7.207 -1.685 1.00 0.00 C ATOM 146 O LYS A 11 2.955 -7.620 -2.832 1.00 0.00 O ATOM 147 CB LYS A 11 3.430 -9.043 -0.053 1.00 0.00 C ATOM 148 CG LYS A 11 2.454 -8.628 1.086 1.00 0.00 C ATOM 149 CD LYS A 11 1.778 -9.838 1.793 1.00 0.00 C ATOM 150 CE LYS A 11 0.762 -10.629 0.918 1.00 0.00 C ATOM 151 NZ LYS A 11 -0.347 -9.795 0.395 1.00 0.00 N ATOM 0 H LYS A 11 4.988 -7.293 1.036 1.00 0.00 H new ATOM 0 HA LYS A 11 4.900 -8.173 -1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.890 -9.651 -0.779 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.218 -9.670 0.365 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.999 -8.043 1.826 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.681 -7.980 0.674 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.556 -10.524 2.129 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.264 -9.478 2.684 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.292 -11.081 0.080 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.345 -11.445 1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.012 -10.394 -0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.845 -9.343 1.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.037 -9.062 -0.235 1.00 0.00 H new ATOM 165 N GLY A 12 2.212 -6.235 -1.209 1.00 0.00 N ATOM 166 CA GLY A 12 1.164 -5.651 -2.050 1.00 0.00 C ATOM 167 C GLY A 12 1.353 -4.159 -2.147 1.00 0.00 C ATOM 168 O GLY A 12 0.377 -3.427 -2.097 1.00 0.00 O ATOM 0 H GLY A 12 2.265 -5.852 -0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.195 -6.095 -3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.183 -5.875 -1.631 1.00 0.00 H new ATOM 172 N VAL A 13 2.613 -3.688 -2.292 1.00 0.00 N ATOM 173 CA VAL A 13 2.851 -2.248 -2.302 1.00 0.00 C ATOM 174 C VAL A 13 2.232 -1.631 -3.534 1.00 0.00 C ATOM 175 O VAL A 13 1.736 -0.523 -3.430 1.00 0.00 O ATOM 176 CB VAL A 13 4.361 -1.875 -2.178 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.152 -2.121 -3.492 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.538 -0.404 -1.714 1.00 0.00 C ATOM 0 H VAL A 13 3.445 -4.268 -2.399 1.00 0.00 H new ATOM 0 HA VAL A 13 2.371 -1.836 -1.415 1.00 0.00 H new ATOM 0 HB VAL A 13 4.777 -2.540 -1.421 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.196 -1.844 -3.346 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.091 -3.175 -3.761 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.725 -1.517 -4.292 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.600 -0.172 -1.636 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.073 0.264 -2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.065 -0.270 -0.741 1.00 0.00 H new ATOM 188 N ALA A 14 2.241 -2.306 -4.706 1.00 0.00 N ATOM 189 CA ALA A 14 1.700 -1.679 -5.912 1.00 0.00 C ATOM 190 C ALA A 14 0.337 -1.079 -5.648 1.00 0.00 C ATOM 191 O ALA A 14 0.113 0.068 -6.004 1.00 0.00 O ATOM 192 CB ALA A 14 1.580 -2.696 -7.079 1.00 0.00 C ATOM 0 H ALA A 14 2.605 -3.250 -4.832 1.00 0.00 H new ATOM 0 HA ALA A 14 2.398 -0.891 -6.196 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.175 -2.195 -7.958 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.565 -3.099 -7.313 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.916 -3.509 -6.786 1.00 0.00 H new ATOM 198 N LYS A 15 -0.585 -1.843 -5.019 1.00 0.00 N ATOM 199 CA LYS A 15 -1.927 -1.319 -4.764 1.00 0.00 C ATOM 200 C LYS A 15 -1.885 -0.341 -3.608 1.00 0.00 C ATOM 201 O LYS A 15 -2.434 0.744 -3.718 1.00 0.00 O ATOM 202 CB LYS A 15 -2.902 -2.485 -4.422 1.00 0.00 C ATOM 203 CG LYS A 15 -4.401 -2.067 -4.377 1.00 0.00 C ATOM 204 CD LYS A 15 -5.049 -1.989 -5.789 1.00 0.00 C ATOM 205 CE LYS A 15 -6.552 -1.604 -5.709 1.00 0.00 C ATOM 206 NZ LYS A 15 -7.219 -1.703 -7.028 1.00 0.00 N ATOM 0 H LYS A 15 -0.423 -2.795 -4.691 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.281 -0.808 -5.660 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.779 -3.276 -5.161 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.624 -2.905 -3.456 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.954 -2.782 -3.768 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.488 -1.097 -3.888 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.517 -1.255 -6.394 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.946 -2.951 -6.291 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.057 -2.257 -4.997 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.646 -0.586 -5.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -8.220 -1.438 -6.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.754 -1.061 -7.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -7.152 -2.680 -7.379 1.00 0.00 H new ATOM 220 N ASP A 16 -1.250 -0.727 -2.477 1.00 0.00 N ATOM 221 CA ASP A 16 -1.339 0.081 -1.261 1.00 0.00 C ATOM 222 C ASP A 16 -0.588 1.393 -1.321 1.00 0.00 C ATOM 223 O ASP A 16 -1.010 2.309 -0.633 1.00 0.00 O ATOM 224 CB ASP A 16 -0.808 -0.724 -0.045 1.00 0.00 C ATOM 225 CG ASP A 16 -1.732 -1.876 0.261 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.734 -1.653 0.993 1.00 0.00 O ATOM 227 OD2 ASP A 16 -1.470 -3.009 -0.224 1.00 0.00 O ATOM 0 H ASP A 16 -0.686 -1.573 -2.391 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.397 0.321 -1.158 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.194 -1.098 -0.257 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.727 -0.072 0.825 1.00 0.00 H new ATOM 232 N LEU A 17 0.513 1.522 -2.095 1.00 0.00 N ATOM 233 CA LEU A 17 1.287 2.768 -2.072 1.00 0.00 C ATOM 234 C LEU A 17 0.333 3.912 -2.330 1.00 0.00 C ATOM 235 O LEU A 17 0.274 4.847 -1.546 1.00 0.00 O ATOM 236 CB LEU A 17 2.465 2.827 -3.102 1.00 0.00 C ATOM 237 CG LEU A 17 3.814 3.313 -2.488 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.967 3.185 -3.524 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.715 4.781 -1.996 1.00 0.00 C ATOM 0 H LEU A 17 0.871 0.801 -2.721 1.00 0.00 H new ATOM 0 HA LEU A 17 1.759 2.832 -1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.609 1.836 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.188 3.493 -3.919 1.00 0.00 H new ATOM 0 HG LEU A 17 4.030 2.675 -1.631 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.899 3.529 -3.076 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.072 2.142 -3.824 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.739 3.793 -4.399 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.672 5.089 -1.574 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.463 5.430 -2.835 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.940 4.858 -1.233 1.00 0.00 H new ATOM 251 N ALA A 18 -0.440 3.821 -3.436 1.00 0.00 N ATOM 252 CA ALA A 18 -1.453 4.836 -3.708 1.00 0.00 C ATOM 253 C ALA A 18 -2.480 4.807 -2.598 1.00 0.00 C ATOM 254 O ALA A 18 -2.863 5.862 -2.121 1.00 0.00 O ATOM 255 CB ALA A 18 -2.137 4.585 -5.076 1.00 0.00 C ATOM 0 H ALA A 18 -0.378 3.075 -4.129 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.977 5.815 -3.750 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.887 5.355 -5.254 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.389 4.617 -5.868 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.616 3.606 -5.069 1.00 0.00 H new ATOM 261 N GLY A 19 -2.934 3.612 -2.158 1.00 0.00 N ATOM 262 CA GLY A 19 -3.896 3.557 -1.060 1.00 0.00 C ATOM 263 C GLY A 19 -3.505 4.421 0.120 1.00 0.00 C ATOM 264 O GLY A 19 -4.402 4.982 0.729 1.00 0.00 O ATOM 0 H GLY A 19 -2.655 2.707 -2.538 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.873 3.873 -1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.999 2.524 -0.727 1.00 0.00 H new ATOM 268 N LYS A 20 -2.201 4.537 0.474 1.00 0.00 N ATOM 269 CA LYS A 20 -1.807 5.370 1.613 1.00 0.00 C ATOM 270 C LYS A 20 -1.584 6.800 1.165 1.00 0.00 C ATOM 271 O LYS A 20 -2.273 7.682 1.654 1.00 0.00 O ATOM 272 CB LYS A 20 -0.522 4.873 2.342 1.00 0.00 C ATOM 273 CG LYS A 20 -0.771 3.701 3.336 1.00 0.00 C ATOM 274 CD LYS A 20 -1.134 2.363 2.639 1.00 0.00 C ATOM 275 CE LYS A 20 -1.318 1.196 3.654 1.00 0.00 C ATOM 276 NZ LYS A 20 -2.543 1.316 4.479 1.00 0.00 N ATOM 0 H LYS A 20 -1.429 4.073 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.631 5.304 2.323 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.206 4.555 1.596 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.079 5.708 2.885 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.122 3.554 3.943 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.577 3.977 4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.053 2.492 2.067 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.350 2.102 1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.348 0.253 3.109 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.449 1.157 4.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.603 0.508 5.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.508 2.200 5.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.379 1.324 3.860 1.00 0.00 H new ATOM 290 N LEU A 21 -0.615 7.069 0.260 1.00 0.00 N ATOM 291 CA LEU A 21 -0.317 8.462 -0.081 1.00 0.00 C ATOM 292 C LEU A 21 -1.557 9.120 -0.638 1.00 0.00 C ATOM 293 O LEU A 21 -1.855 10.241 -0.255 1.00 0.00 O ATOM 294 CB LEU A 21 0.819 8.626 -1.130 1.00 0.00 C ATOM 295 CG LEU A 21 2.223 8.124 -0.675 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.246 8.345 -1.826 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.734 8.825 0.615 1.00 0.00 C ATOM 0 H LEU A 21 -0.053 6.369 -0.224 1.00 0.00 H new ATOM 0 HA LEU A 21 0.019 8.930 0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.535 8.089 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.897 9.680 -1.395 1.00 0.00 H new ATOM 0 HG LEU A 21 2.124 7.064 -0.441 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.229 7.995 -1.511 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.928 7.788 -2.707 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.299 9.407 -2.067 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.716 8.431 0.879 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.809 9.898 0.441 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.037 8.638 1.432 1.00 0.00 H new ATOM 309 N LEU A 22 -2.284 8.422 -1.537 1.00 0.00 N ATOM 310 CA LEU A 22 -3.499 8.979 -2.124 1.00 0.00 C ATOM 311 C LEU A 22 -4.695 8.385 -1.414 1.00 0.00 C ATOM 312 O LEU A 22 -5.627 7.952 -2.071 1.00 0.00 O ATOM 313 CB LEU A 22 -3.491 8.698 -3.654 1.00 0.00 C ATOM 314 CG LEU A 22 -2.175 9.126 -4.372 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.273 8.797 -5.889 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.862 10.635 -4.176 1.00 0.00 C ATOM 0 H LEU A 22 -2.046 7.485 -1.862 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.552 10.060 -1.997 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.652 7.632 -3.818 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.330 9.221 -4.113 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.357 8.564 -3.922 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.351 9.098 -6.387 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.423 7.725 -6.020 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.114 9.337 -6.325 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.936 10.885 -4.694 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.678 11.232 -4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.752 10.849 -3.113 1.00 0.00 H new ATOM 328 N GLU A 23 -4.701 8.361 -0.060 1.00 0.00 N ATOM 329 CA GLU A 23 -5.864 7.839 0.655 1.00 0.00 C ATOM 330 C GLU A 23 -7.043 8.759 0.432 1.00 0.00 C ATOM 331 O GLU A 23 -8.149 8.271 0.266 1.00 0.00 O ATOM 332 CB GLU A 23 -5.585 7.695 2.177 1.00 0.00 C ATOM 333 CG GLU A 23 -6.731 6.964 2.924 1.00 0.00 C ATOM 334 CD GLU A 23 -6.384 6.834 4.385 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.728 5.822 4.755 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.762 7.742 5.174 1.00 0.00 O ATOM 0 H GLU A 23 -3.937 8.687 0.532 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.086 6.846 0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.654 7.148 2.322 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.445 8.684 2.613 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.663 7.517 2.810 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.890 5.977 2.489 1.00 0.00 H new ATOM 343 N THR A 24 -6.824 10.093 0.416 1.00 0.00 N ATOM 344 CA THR A 24 -7.933 11.028 0.216 1.00 0.00 C ATOM 345 C THR A 24 -8.722 10.733 -1.042 1.00 0.00 C ATOM 346 O THR A 24 -9.886 11.104 -1.064 1.00 0.00 O ATOM 347 CB THR A 24 -7.419 12.492 0.118 1.00 0.00 C ATOM 348 OG1 THR A 24 -6.377 12.518 -0.872 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.908 13.021 1.488 1.00 0.00 C ATOM 0 H THR A 24 -5.910 10.530 0.537 1.00 0.00 H new ATOM 0 HA THR A 24 -8.582 10.904 1.083 1.00 0.00 H new ATOM 0 HB THR A 24 -8.237 13.152 -0.171 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.032 13.431 -0.959 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.558 14.047 1.374 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.720 12.993 2.215 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.087 12.394 1.837 1.00 0.00 H new ATOM 357 N LEU A 25 -8.129 10.097 -2.085 1.00 0.00 N ATOM 358 CA LEU A 25 -8.842 9.890 -3.351 1.00 0.00 C ATOM 359 C LEU A 25 -8.734 8.470 -3.878 1.00 0.00 C ATOM 360 O LEU A 25 -9.759 7.929 -4.262 1.00 0.00 O ATOM 361 CB LEU A 25 -8.444 11.010 -4.360 1.00 0.00 C ATOM 362 CG LEU A 25 -6.959 11.012 -4.842 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.754 10.137 -6.113 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.478 12.459 -5.147 1.00 0.00 C ATOM 0 H LEU A 25 -7.178 9.729 -2.067 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.913 9.990 -3.177 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.088 10.926 -5.236 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.656 11.975 -3.900 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.370 10.588 -4.029 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.706 10.169 -6.411 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.038 9.107 -5.896 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.374 10.521 -6.923 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.441 12.435 -5.481 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.101 12.892 -5.929 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.555 13.066 -4.245 1.00 0.00 H new ATOM 376 N LYS A 26 -7.552 7.814 -3.920 1.00 0.00 N ATOM 377 CA LYS A 26 -7.505 6.447 -4.439 1.00 0.00 C ATOM 378 C LYS A 26 -8.345 5.570 -3.544 1.00 0.00 C ATOM 379 O LYS A 26 -9.213 4.876 -4.050 1.00 0.00 O ATOM 380 CB LYS A 26 -6.059 5.878 -4.495 1.00 0.00 C ATOM 381 CG LYS A 26 -5.964 4.488 -5.189 1.00 0.00 C ATOM 382 CD LYS A 26 -5.978 4.596 -6.741 1.00 0.00 C ATOM 383 CE LYS A 26 -5.572 3.272 -7.448 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.549 2.180 -7.243 1.00 0.00 N ATOM 0 H LYS A 26 -6.658 8.197 -3.613 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.887 6.461 -5.460 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.420 6.584 -5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.670 5.796 -3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.049 3.988 -4.871 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.797 3.865 -4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.976 4.885 -7.070 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.298 5.390 -7.050 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.462 3.457 -8.517 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.598 2.954 -7.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.223 1.325 -7.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.637 1.979 -6.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.475 2.467 -7.621 1.00 0.00 H new ATOM 398 N CYS A 27 -8.097 5.586 -2.213 1.00 0.00 N ATOM 399 CA CYS A 27 -8.818 4.674 -1.331 1.00 0.00 C ATOM 400 C CYS A 27 -10.306 4.899 -1.446 1.00 0.00 C ATOM 401 O CYS A 27 -11.041 3.926 -1.441 1.00 0.00 O ATOM 402 CB CYS A 27 -8.403 4.804 0.154 1.00 0.00 C ATOM 403 SG CYS A 27 -9.281 3.545 1.141 1.00 0.00 S ATOM 0 H CYS A 27 -7.427 6.201 -1.751 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.556 3.668 -1.658 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.325 4.674 0.255 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.640 5.802 0.523 1.00 0.00 H new ATOM 408 N LYS A 28 -10.772 6.163 -1.554 1.00 0.00 N ATOM 409 CA LYS A 28 -12.209 6.391 -1.713 1.00 0.00 C ATOM 410 C LYS A 28 -12.669 5.759 -3.008 1.00 0.00 C ATOM 411 O LYS A 28 -13.696 5.097 -3.006 1.00 0.00 O ATOM 412 CB LYS A 28 -12.584 7.902 -1.731 1.00 0.00 C ATOM 413 CG LYS A 28 -12.729 8.525 -0.313 1.00 0.00 C ATOM 414 CD LYS A 28 -11.464 8.369 0.572 1.00 0.00 C ATOM 415 CE LYS A 28 -11.637 9.077 1.944 1.00 0.00 C ATOM 416 NZ LYS A 28 -10.490 8.812 2.842 1.00 0.00 N ATOM 0 H LYS A 28 -10.195 7.004 -1.534 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.704 5.941 -0.853 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.821 8.450 -2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.522 8.029 -2.272 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.962 9.585 -0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.575 8.060 0.193 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.259 7.310 0.731 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.602 8.786 0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.738 10.151 1.790 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.557 8.735 2.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.639 9.300 3.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.409 7.789 3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.616 9.161 2.401 1.00 0.00 H new ATOM 430 N ILE A 29 -11.933 5.959 -4.124 1.00 0.00 N ATOM 431 CA ILE A 29 -12.405 5.449 -5.411 1.00 0.00 C ATOM 432 C ILE A 29 -12.439 3.935 -5.367 1.00 0.00 C ATOM 433 O ILE A 29 -13.518 3.372 -5.465 1.00 0.00 O ATOM 434 CB ILE A 29 -11.569 6.008 -6.605 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.819 7.543 -6.759 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.911 5.249 -7.919 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.730 8.269 -7.596 1.00 0.00 C ATOM 0 H ILE A 29 -11.041 6.453 -4.153 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.420 5.804 -5.586 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.510 5.851 -6.399 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.790 7.699 -7.228 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.867 7.996 -5.769 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.317 5.654 -8.738 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.685 4.190 -7.797 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.971 5.370 -8.144 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.969 9.331 -7.661 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.759 8.144 -7.117 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.697 7.843 -8.599 1.00 0.00 H new ATOM 449 N THR A 30 -11.280 3.250 -5.226 1.00 0.00 N ATOM 450 CA THR A 30 -11.300 1.785 -5.223 1.00 0.00 C ATOM 451 C THR A 30 -12.057 1.238 -4.033 1.00 0.00 C ATOM 452 O THR A 30 -12.537 0.119 -4.122 1.00 0.00 O ATOM 453 CB THR A 30 -9.872 1.165 -5.263 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.918 -0.219 -5.653 1.00 0.00 O ATOM 455 CG2 THR A 30 -9.113 1.307 -3.917 1.00 0.00 C ATOM 0 H THR A 30 -10.359 3.675 -5.118 1.00 0.00 H new ATOM 0 HA THR A 30 -11.818 1.496 -6.137 1.00 0.00 H new ATOM 0 HB THR A 30 -9.319 1.733 -6.011 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.786 -0.600 -5.405 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.125 0.856 -4.007 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.009 2.363 -3.668 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.672 0.802 -3.129 1.00 0.00 H new ATOM 463 N GLY A 31 -12.163 1.990 -2.912 1.00 0.00 N ATOM 464 CA GLY A 31 -12.789 1.440 -1.712 1.00 0.00 C ATOM 465 C GLY A 31 -11.783 0.550 -1.024 1.00 0.00 C ATOM 466 O GLY A 31 -12.072 -0.616 -0.807 1.00 0.00 O ATOM 0 H GLY A 31 -11.830 2.950 -2.824 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -13.105 2.243 -1.046 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.682 0.873 -1.974 1.00 0.00 H new ATOM 470 N CYS A 32 -10.586 1.089 -0.685 1.00 0.00 N ATOM 471 CA CYS A 32 -9.552 0.256 -0.074 1.00 0.00 C ATOM 472 C CYS A 32 -10.013 -0.199 1.286 1.00 0.00 C ATOM 473 O CYS A 32 -9.219 -0.585 2.130 1.00 0.00 O ATOM 474 CB CYS A 32 -8.147 0.927 -0.018 1.00 0.00 C ATOM 475 SG CYS A 32 -7.905 2.073 1.388 1.00 0.00 S ATOM 0 H CYS A 32 -10.329 2.066 -0.823 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.413 -0.611 -0.720 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.388 0.146 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.982 1.473 -0.947 1.00 0.00 H new