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 1 GLY N :NH3+ -109:sc= 0.195 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -42:sc= 0.394 USER MOD Single : A 5 SER OG : rot 76:sc= 0.0774 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -155:sc= 1.03 (180deg=0.606) USER MOD Single : A 24 THR OG1 : rot -18:sc= 0.0789 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 Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.906 -10.863 11.388 1.00 0.00 N ATOM 2 CA GLY A 1 13.856 -10.741 10.294 1.00 0.00 C ATOM 3 C GLY A 1 13.493 -9.564 9.425 1.00 0.00 C ATOM 4 O GLY A 1 12.381 -9.070 9.532 1.00 0.00 O ATOM 0 H1 GLY A 1 13.369 -10.597 12.281 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.096 -10.233 11.217 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.573 -11.846 11.450 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.864 -10.615 10.689 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.859 -11.655 9.700 1.00 0.00 H new ATOM 8 N ILE A 2 14.416 -9.112 8.545 1.00 0.00 N ATOM 9 CA ILE A 2 14.089 -8.004 7.650 1.00 0.00 C ATOM 10 C ILE A 2 13.154 -8.557 6.602 1.00 0.00 C ATOM 11 O ILE A 2 12.093 -7.986 6.404 1.00 0.00 O ATOM 12 CB ILE A 2 15.344 -7.346 6.997 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.255 -6.727 8.103 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.913 -6.280 5.947 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.603 -6.170 7.570 1.00 0.00 C ATOM 0 H ILE A 2 15.358 -9.489 8.444 1.00 0.00 H new ATOM 0 HA ILE A 2 13.622 -7.202 8.221 1.00 0.00 H new ATOM 0 HB ILE A 2 15.920 -8.109 6.473 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.712 -5.923 8.599 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.460 -7.486 8.858 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.800 -5.830 5.500 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.317 -6.756 5.169 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.321 -5.507 6.436 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.179 -5.757 8.398 1.00 0.00 H new ATOM 0 HD12 ILE A 2 18.169 -6.974 7.100 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.409 -5.387 6.837 1.00 0.00 H new ATOM 27 N LEU A 3 13.529 -9.662 5.916 1.00 0.00 N ATOM 28 CA LEU A 3 12.675 -10.176 4.847 1.00 0.00 C ATOM 29 C LEU A 3 11.283 -10.453 5.360 1.00 0.00 C ATOM 30 O LEU A 3 10.348 -10.202 4.618 1.00 0.00 O ATOM 31 CB LEU A 3 13.298 -11.395 4.100 1.00 0.00 C ATOM 32 CG LEU A 3 13.399 -12.713 4.932 1.00 0.00 C ATOM 33 CD1 LEU A 3 12.109 -13.578 4.825 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.607 -13.567 4.448 1.00 0.00 C ATOM 0 H LEU A 3 14.386 -10.190 6.082 1.00 0.00 H new ATOM 0 HA LEU A 3 12.597 -9.394 4.092 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.705 -11.594 3.207 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.298 -11.121 3.764 1.00 0.00 H new ATOM 0 HG LEU A 3 13.533 -12.416 5.972 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.228 -14.483 5.420 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.257 -13.008 5.197 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.938 -13.849 3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.665 -14.482 5.037 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.475 -13.820 3.396 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.528 -12.997 4.572 1.00 0.00 H new ATOM 46 N SER A 4 11.102 -10.956 6.605 1.00 0.00 N ATOM 47 CA SER A 4 9.746 -11.228 7.082 1.00 0.00 C ATOM 48 C SER A 4 8.948 -9.946 7.086 1.00 0.00 C ATOM 49 O SER A 4 7.813 -9.946 6.637 1.00 0.00 O ATOM 50 CB SER A 4 9.693 -11.863 8.498 1.00 0.00 C ATOM 51 OG SER A 4 10.094 -10.951 9.532 1.00 0.00 O ATOM 0 H SER A 4 11.850 -11.171 7.265 1.00 0.00 H new ATOM 0 HA SER A 4 9.320 -11.959 6.395 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.679 -12.209 8.698 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.340 -12.740 8.522 1.00 0.00 H new ATOM 0 HG SER A 4 10.882 -10.448 9.237 1.00 0.00 H new ATOM 57 N SER A 5 9.533 -8.836 7.591 1.00 0.00 N ATOM 58 CA SER A 5 8.806 -7.570 7.596 1.00 0.00 C ATOM 59 C SER A 5 8.594 -7.086 6.182 1.00 0.00 C ATOM 60 O SER A 5 7.510 -6.615 5.875 1.00 0.00 O ATOM 61 CB SER A 5 9.598 -6.486 8.376 1.00 0.00 C ATOM 62 OG SER A 5 9.943 -6.954 9.690 1.00 0.00 O ATOM 0 H SER A 5 10.473 -8.800 7.985 1.00 0.00 H new ATOM 0 HA SER A 5 7.844 -7.738 8.081 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.504 -6.226 7.828 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.000 -5.578 8.454 1.00 0.00 H new ATOM 0 HG SER A 5 10.692 -7.583 9.627 1.00 0.00 H new ATOM 68 N PHE A 6 9.626 -7.179 5.311 1.00 0.00 N ATOM 69 CA PHE A 6 9.507 -6.593 3.980 1.00 0.00 C ATOM 70 C PHE A 6 8.458 -7.346 3.199 1.00 0.00 C ATOM 71 O PHE A 6 7.536 -6.718 2.707 1.00 0.00 O ATOM 72 CB PHE A 6 10.864 -6.559 3.226 1.00 0.00 C ATOM 73 CG PHE A 6 10.799 -5.572 2.051 1.00 0.00 C ATOM 74 CD1 PHE A 6 10.897 -4.198 2.301 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.648 -6.020 0.734 1.00 0.00 C ATOM 76 CE1 PHE A 6 10.857 -3.280 1.248 1.00 0.00 C ATOM 77 CE2 PHE A 6 10.618 -5.104 -0.322 1.00 0.00 C ATOM 78 CZ PHE A 6 10.721 -3.733 -0.066 1.00 0.00 C ATOM 0 H PHE A 6 10.515 -7.639 5.507 1.00 0.00 H new ATOM 0 HA PHE A 6 9.199 -5.553 4.088 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.660 -6.267 3.911 1.00 0.00 H new ATOM 0 HB3 PHE A 6 11.108 -7.556 2.859 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.004 -3.845 3.316 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.554 -7.077 0.532 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.931 -2.222 1.450 1.00 0.00 H new ATOM 0 HE2 PHE A 6 10.515 -5.456 -1.338 1.00 0.00 H new ATOM 0 HZ PHE A 6 10.695 -3.026 -0.882 1.00 0.00 H new ATOM 88 N LYS A 7 8.547 -8.690 3.076 1.00 0.00 N ATOM 89 CA LYS A 7 7.487 -9.416 2.375 1.00 0.00 C ATOM 90 C LYS A 7 6.179 -9.176 3.092 1.00 0.00 C ATOM 91 O LYS A 7 5.165 -9.048 2.428 1.00 0.00 O ATOM 92 CB LYS A 7 7.793 -10.931 2.171 1.00 0.00 C ATOM 93 CG LYS A 7 7.734 -11.803 3.460 1.00 0.00 C ATOM 94 CD LYS A 7 6.317 -12.367 3.772 1.00 0.00 C ATOM 95 CE LYS A 7 6.287 -13.082 5.151 1.00 0.00 C ATOM 96 NZ LYS A 7 4.942 -13.626 5.453 1.00 0.00 N ATOM 0 H LYS A 7 9.308 -9.264 3.438 1.00 0.00 H new ATOM 0 HA LYS A 7 7.419 -9.025 1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.084 -11.333 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.786 -11.028 1.732 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.431 -12.634 3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 7 8.072 -11.206 4.307 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.590 -11.555 3.765 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.021 -13.067 2.990 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.018 -13.891 5.158 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.580 -12.380 5.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.958 -14.096 6.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.250 -12.850 5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.673 -14.314 4.721 1.00 0.00 H new ATOM 110 N GLY A 8 6.157 -9.100 4.443 1.00 0.00 N ATOM 111 CA GLY A 8 4.889 -8.890 5.136 1.00 0.00 C ATOM 112 C GLY A 8 4.212 -7.625 4.665 1.00 0.00 C ATOM 113 O GLY A 8 3.008 -7.642 4.463 1.00 0.00 O ATOM 0 H GLY A 8 6.976 -9.179 5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.232 -9.743 4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.064 -8.834 6.210 1.00 0.00 H new ATOM 117 N VAL A 9 4.976 -6.520 4.506 1.00 0.00 N ATOM 118 CA VAL A 9 4.380 -5.235 4.137 1.00 0.00 C ATOM 119 C VAL A 9 4.523 -5.000 2.649 1.00 0.00 C ATOM 120 O VAL A 9 3.523 -4.828 1.969 1.00 0.00 O ATOM 121 CB VAL A 9 5.041 -4.089 4.964 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.494 -2.697 4.540 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.813 -4.319 6.485 1.00 0.00 C ATOM 0 H VAL A 9 5.989 -6.500 4.627 1.00 0.00 H new ATOM 0 HA VAL A 9 3.315 -5.249 4.369 1.00 0.00 H new ATOM 0 HB VAL A 9 6.112 -4.104 4.761 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.975 -1.921 5.135 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.706 -2.529 3.484 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.417 -2.664 4.703 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.280 -3.512 7.049 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.743 -4.336 6.694 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.256 -5.270 6.779 1.00 0.00 H new ATOM 133 N ALA A 10 5.769 -4.964 2.125 1.00 0.00 N ATOM 134 CA ALA A 10 5.980 -4.561 0.738 1.00 0.00 C ATOM 135 C ALA A 10 5.329 -5.465 -0.285 1.00 0.00 C ATOM 136 O ALA A 10 5.115 -4.990 -1.388 1.00 0.00 O ATOM 137 CB ALA A 10 7.490 -4.490 0.393 1.00 0.00 C ATOM 0 H ALA A 10 6.618 -5.205 2.636 1.00 0.00 H new ATOM 0 HA ALA A 10 5.508 -3.581 0.677 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.612 -4.187 -0.647 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.978 -3.763 1.042 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.943 -5.470 0.541 1.00 0.00 H new ATOM 143 N LYS A 11 5.026 -6.751 0.012 1.00 0.00 N ATOM 144 CA LYS A 11 4.489 -7.630 -1.031 1.00 0.00 C ATOM 145 C LYS A 11 3.369 -6.988 -1.823 1.00 0.00 C ATOM 146 O LYS A 11 3.334 -7.191 -3.027 1.00 0.00 O ATOM 147 CB LYS A 11 4.026 -9.017 -0.500 1.00 0.00 C ATOM 148 CG LYS A 11 2.830 -8.933 0.490 1.00 0.00 C ATOM 149 CD LYS A 11 2.507 -10.327 1.097 1.00 0.00 C ATOM 150 CE LYS A 11 1.463 -10.261 2.247 1.00 0.00 C ATOM 151 NZ LYS A 11 0.155 -9.706 1.826 1.00 0.00 N ATOM 0 H LYS A 11 5.141 -7.182 0.929 1.00 0.00 H new ATOM 0 HA LYS A 11 5.334 -7.796 -1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.745 -9.646 -1.345 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.865 -9.506 -0.004 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.064 -8.230 1.290 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.952 -8.546 -0.027 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.132 -10.982 0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.426 -10.775 1.474 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.312 -11.263 2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.864 -9.651 3.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.493 -9.690 2.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.287 -8.738 1.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.248 -10.300 1.073 1.00 0.00 H new ATOM 165 N GLY A 12 2.458 -6.214 -1.184 1.00 0.00 N ATOM 166 CA GLY A 12 1.371 -5.565 -1.920 1.00 0.00 C ATOM 167 C GLY A 12 1.608 -4.076 -2.015 1.00 0.00 C ATOM 168 O GLY A 12 0.656 -3.320 -1.902 1.00 0.00 O ATOM 0 H GLY A 12 2.461 -6.033 -0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.297 -5.991 -2.920 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.421 -5.756 -1.420 1.00 0.00 H new ATOM 172 N VAL A 13 2.870 -3.633 -2.228 1.00 0.00 N ATOM 173 CA VAL A 13 3.143 -2.197 -2.259 1.00 0.00 C ATOM 174 C VAL A 13 2.529 -1.564 -3.483 1.00 0.00 C ATOM 175 O VAL A 13 1.985 -0.479 -3.354 1.00 0.00 O ATOM 176 CB VAL A 13 4.657 -1.829 -2.169 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.472 -2.213 -3.435 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.840 -0.315 -1.868 1.00 0.00 C ATOM 0 H VAL A 13 3.681 -4.233 -2.375 1.00 0.00 H new ATOM 0 HA VAL A 13 2.680 -1.795 -1.358 1.00 0.00 H new ATOM 0 HB VAL A 13 5.054 -2.424 -1.347 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.515 -1.926 -3.297 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.410 -3.289 -3.595 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.064 -1.693 -4.302 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.903 -0.082 -1.810 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.383 0.272 -2.664 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.363 -0.073 -0.919 1.00 0.00 H new ATOM 188 N ALA A 14 2.611 -2.199 -4.674 1.00 0.00 N ATOM 189 CA ALA A 14 2.189 -1.524 -5.901 1.00 0.00 C ATOM 190 C ALA A 14 0.873 -0.798 -5.724 1.00 0.00 C ATOM 191 O ALA A 14 0.786 0.369 -6.073 1.00 0.00 O ATOM 192 CB ALA A 14 2.049 -2.525 -7.079 1.00 0.00 C ATOM 0 H ALA A 14 2.956 -3.150 -4.801 1.00 0.00 H new ATOM 0 HA ALA A 14 2.968 -0.797 -6.130 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.734 -1.990 -7.975 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.009 -3.007 -7.263 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.305 -3.281 -6.827 1.00 0.00 H new ATOM 198 N LYS A 15 -0.157 -1.485 -5.182 1.00 0.00 N ATOM 199 CA LYS A 15 -1.477 -0.868 -5.043 1.00 0.00 C ATOM 200 C LYS A 15 -1.574 -0.116 -3.733 1.00 0.00 C ATOM 201 O LYS A 15 -2.062 1.004 -3.729 1.00 0.00 O ATOM 202 CB LYS A 15 -2.557 -1.979 -5.161 1.00 0.00 C ATOM 203 CG LYS A 15 -3.994 -1.413 -5.328 1.00 0.00 C ATOM 204 CD LYS A 15 -5.077 -2.527 -5.437 1.00 0.00 C ATOM 205 CE LYS A 15 -4.872 -3.482 -6.648 1.00 0.00 C ATOM 206 NZ LYS A 15 -6.039 -4.372 -6.853 1.00 0.00 N ATOM 0 H LYS A 15 -0.095 -2.445 -4.843 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.640 -0.138 -5.836 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.322 -2.617 -6.013 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.521 -2.609 -4.272 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.226 -0.770 -4.479 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.031 -0.789 -6.221 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.076 -3.114 -4.518 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.059 -2.060 -5.516 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.701 -2.894 -7.550 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.979 -4.086 -6.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.863 -4.993 -7.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.187 -4.952 -6.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.887 -3.797 -7.032 1.00 0.00 H new ATOM 220 N ASP A 16 -1.116 -0.711 -2.607 1.00 0.00 N ATOM 221 CA ASP A 16 -1.230 -0.035 -1.313 1.00 0.00 C ATOM 222 C ASP A 16 -0.581 1.332 -1.328 1.00 0.00 C ATOM 223 O ASP A 16 -1.124 2.233 -0.709 1.00 0.00 O ATOM 224 CB ASP A 16 -0.562 -0.868 -0.187 1.00 0.00 C ATOM 225 CG ASP A 16 -0.698 -0.176 1.144 1.00 0.00 C ATOM 226 OD1 ASP A 16 -1.821 -0.205 1.714 1.00 0.00 O ATOM 227 OD2 ASP A 16 0.313 0.400 1.630 1.00 0.00 O ATOM 0 H ASP A 16 -0.678 -1.631 -2.576 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.298 0.073 -1.122 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.022 -1.855 -0.137 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.493 -1.019 -0.417 1.00 0.00 H new ATOM 232 N LEU A 17 0.577 1.501 -2.010 1.00 0.00 N ATOM 233 CA LEU A 17 1.269 2.794 -1.996 1.00 0.00 C ATOM 234 C LEU A 17 0.269 3.889 -2.294 1.00 0.00 C ATOM 235 O LEU A 17 0.165 4.839 -1.533 1.00 0.00 O ATOM 236 CB LEU A 17 2.458 2.911 -3.012 1.00 0.00 C ATOM 237 CG LEU A 17 3.817 3.326 -2.367 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.949 3.314 -3.435 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.742 4.736 -1.721 1.00 0.00 C ATOM 0 H LEU A 17 1.035 0.774 -2.560 1.00 0.00 H new ATOM 0 HA LEU A 17 1.705 2.891 -1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.586 1.953 -3.515 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.195 3.641 -3.778 1.00 0.00 H new ATOM 0 HG LEU A 17 4.037 2.600 -1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.891 3.606 -2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.045 2.312 -3.852 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.705 4.017 -4.232 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.708 4.987 -1.283 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.486 5.472 -2.483 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.979 4.739 -0.943 1.00 0.00 H new ATOM 251 N ALA A 18 -0.483 3.749 -3.411 1.00 0.00 N ATOM 252 CA ALA A 18 -1.499 4.746 -3.740 1.00 0.00 C ATOM 253 C ALA A 18 -2.541 4.764 -2.646 1.00 0.00 C ATOM 254 O ALA A 18 -2.893 5.835 -2.179 1.00 0.00 O ATOM 255 CB ALA A 18 -2.170 4.444 -5.105 1.00 0.00 C ATOM 0 H ALA A 18 -0.402 2.978 -4.073 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.018 5.721 -3.818 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.920 5.205 -5.318 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.415 4.449 -5.891 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.647 3.465 -5.067 1.00 0.00 H new ATOM 261 N GLY A 19 -3.040 3.587 -2.206 1.00 0.00 N ATOM 262 CA GLY A 19 -4.029 3.572 -1.131 1.00 0.00 C ATOM 263 C GLY A 19 -3.617 4.392 0.073 1.00 0.00 C ATOM 264 O GLY A 19 -4.502 4.900 0.742 1.00 0.00 O ATOM 0 H GLY A 19 -2.779 2.671 -2.570 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.977 3.951 -1.513 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.201 2.542 -0.819 1.00 0.00 H new ATOM 268 N LYS A 20 -2.305 4.525 0.385 1.00 0.00 N ATOM 269 CA LYS A 20 -1.887 5.271 1.575 1.00 0.00 C ATOM 270 C LYS A 20 -1.559 6.709 1.236 1.00 0.00 C ATOM 271 O LYS A 20 -2.185 7.594 1.800 1.00 0.00 O ATOM 272 CB LYS A 20 -0.683 4.571 2.266 1.00 0.00 C ATOM 273 CG LYS A 20 -1.046 3.154 2.803 1.00 0.00 C ATOM 274 CD LYS A 20 -1.902 3.185 4.104 1.00 0.00 C ATOM 275 CE LYS A 20 -2.222 1.766 4.658 1.00 0.00 C ATOM 276 NZ LYS A 20 -3.250 1.049 3.867 1.00 0.00 N ATOM 0 H LYS A 20 -1.540 4.131 -0.163 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.722 5.282 2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.141 4.488 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.332 5.190 3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.591 2.610 2.031 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.127 2.600 2.995 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.372 3.755 4.867 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.836 3.710 3.905 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.307 1.174 4.674 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.563 1.854 5.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.723 0.345 4.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.953 1.729 3.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.797 0.569 3.063 1.00 0.00 H new ATOM 290 N LEU A 21 -0.591 6.992 0.333 1.00 0.00 N ATOM 291 CA LEU A 21 -0.270 8.390 0.043 1.00 0.00 C ATOM 292 C LEU A 21 -1.501 9.075 -0.501 1.00 0.00 C ATOM 293 O LEU A 21 -1.767 10.201 -0.112 1.00 0.00 O ATOM 294 CB LEU A 21 0.870 8.590 -0.994 1.00 0.00 C ATOM 295 CG LEU A 21 2.266 8.053 -0.555 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.304 8.339 -1.678 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.766 8.668 0.782 1.00 0.00 C ATOM 0 H LEU A 21 -0.046 6.300 -0.181 1.00 0.00 H new ATOM 0 HA LEU A 21 0.072 8.814 0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.585 8.098 -1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.960 9.654 -1.211 1.00 0.00 H new ATOM 0 HG LEU A 21 2.158 6.981 -0.389 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.281 7.965 -1.374 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.994 7.840 -2.596 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.365 9.413 -1.852 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.742 8.253 1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.848 9.750 0.677 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.059 8.434 1.577 1.00 0.00 H new ATOM 309 N LEU A 22 -2.258 8.400 -1.397 1.00 0.00 N ATOM 310 CA LEU A 22 -3.461 9.000 -1.967 1.00 0.00 C ATOM 311 C LEU A 22 -4.673 8.444 -1.254 1.00 0.00 C ATOM 312 O LEU A 22 -5.654 8.140 -1.911 1.00 0.00 O ATOM 313 CB LEU A 22 -3.491 8.742 -3.502 1.00 0.00 C ATOM 314 CG LEU A 22 -2.157 9.090 -4.230 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.289 8.776 -5.747 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.749 10.575 -4.027 1.00 0.00 C ATOM 0 H LEU A 22 -2.053 7.458 -1.729 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.465 10.081 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.726 7.693 -3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.297 9.328 -3.943 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.371 8.475 -3.792 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.354 9.021 -6.252 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.508 7.717 -5.882 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.098 9.370 -6.173 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.814 10.771 -4.552 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.530 11.224 -4.423 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.616 10.774 -2.964 1.00 0.00 H new ATOM 328 N GLU A 23 -4.650 8.309 0.092 1.00 0.00 N ATOM 329 CA GLU A 23 -5.836 7.810 0.789 1.00 0.00 C ATOM 330 C GLU A 23 -6.981 8.760 0.527 1.00 0.00 C ATOM 331 O GLU A 23 -8.068 8.305 0.209 1.00 0.00 O ATOM 332 CB GLU A 23 -5.587 7.667 2.316 1.00 0.00 C ATOM 333 CG GLU A 23 -6.805 7.056 3.057 1.00 0.00 C ATOM 334 CD GLU A 23 -6.491 6.909 4.524 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.734 5.964 4.877 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.993 7.734 5.335 1.00 0.00 O ATOM 0 H GLU A 23 -3.853 8.531 0.689 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.077 6.816 0.412 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.712 7.039 2.482 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.362 8.646 2.738 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.679 7.693 2.925 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.052 6.084 2.630 1.00 0.00 H new ATOM 343 N THR A 24 -6.741 10.086 0.645 1.00 0.00 N ATOM 344 CA THR A 24 -7.804 11.066 0.413 1.00 0.00 C ATOM 345 C THR A 24 -8.612 10.825 -0.847 1.00 0.00 C ATOM 346 O THR A 24 -9.758 11.246 -0.858 1.00 0.00 O ATOM 347 CB THR A 24 -7.244 12.516 0.363 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.358 13.426 0.312 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.314 12.739 -0.861 1.00 0.00 C ATOM 0 H THR A 24 -5.837 10.487 0.895 1.00 0.00 H new ATOM 0 HA THR A 24 -8.472 10.940 1.265 1.00 0.00 H new ATOM 0 HB THR A 24 -6.641 12.692 1.254 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.164 12.942 0.035 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.946 13.765 -0.856 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.471 12.051 -0.807 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.872 12.558 -1.780 1.00 0.00 H new ATOM 357 N LEU A 25 -8.052 10.177 -1.900 1.00 0.00 N ATOM 358 CA LEU A 25 -8.799 9.958 -3.147 1.00 0.00 C ATOM 359 C LEU A 25 -8.736 8.522 -3.638 1.00 0.00 C ATOM 360 O LEU A 25 -9.780 8.000 -3.998 1.00 0.00 O ATOM 361 CB LEU A 25 -8.426 11.042 -4.205 1.00 0.00 C ATOM 362 CG LEU A 25 -6.960 11.017 -4.740 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.797 10.069 -5.963 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.498 12.443 -5.159 1.00 0.00 C ATOM 0 H LEU A 25 -7.102 9.806 -1.904 1.00 0.00 H new ATOM 0 HA LEU A 25 -9.861 10.095 -2.941 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.101 10.936 -5.054 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.613 12.023 -3.769 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.343 10.646 -3.922 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.761 10.085 -6.300 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.070 9.054 -5.675 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.447 10.404 -6.772 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.473 12.400 -5.528 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.152 12.821 -5.945 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.545 13.109 -4.297 1.00 0.00 H new ATOM 376 N LYS A 26 -7.572 7.829 -3.676 1.00 0.00 N ATOM 377 CA LYS A 26 -7.560 6.447 -4.156 1.00 0.00 C ATOM 378 C LYS A 26 -8.488 5.614 -3.303 1.00 0.00 C ATOM 379 O LYS A 26 -9.406 5.023 -3.848 1.00 0.00 O ATOM 380 CB LYS A 26 -6.131 5.830 -4.154 1.00 0.00 C ATOM 381 CG LYS A 26 -6.082 4.329 -4.560 1.00 0.00 C ATOM 382 CD LYS A 26 -6.542 4.084 -6.024 1.00 0.00 C ATOM 383 CE LYS A 26 -6.201 2.645 -6.499 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.659 2.408 -7.888 1.00 0.00 N ATOM 0 H LYS A 26 -6.665 8.197 -3.389 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.902 6.451 -5.191 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.501 6.400 -4.837 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.702 5.939 -3.158 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.065 3.957 -4.437 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.715 3.754 -3.884 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.617 4.247 -6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.062 4.808 -6.682 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.124 2.486 -6.438 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.668 1.920 -5.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.415 1.438 -8.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.690 2.536 -7.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.194 3.084 -8.527 1.00 0.00 H new ATOM 398 N CYS A 27 -8.275 5.554 -1.969 1.00 0.00 N ATOM 399 CA CYS A 27 -9.137 4.719 -1.133 1.00 0.00 C ATOM 400 C CYS A 27 -10.592 5.083 -1.300 1.00 0.00 C ATOM 401 O CYS A 27 -11.418 4.185 -1.279 1.00 0.00 O ATOM 402 CB CYS A 27 -8.800 4.811 0.376 1.00 0.00 C ATOM 403 SG CYS A 27 -7.300 3.840 0.734 1.00 0.00 S ATOM 0 H CYS A 27 -7.540 6.057 -1.472 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.953 3.700 -1.474 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -8.647 5.852 0.661 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.636 4.438 0.968 1.00 0.00 H new ATOM 408 N LYS A 28 -10.943 6.375 -1.463 1.00 0.00 N ATOM 409 CA LYS A 28 -12.354 6.713 -1.651 1.00 0.00 C ATOM 410 C LYS A 28 -12.813 6.115 -2.964 1.00 0.00 C ATOM 411 O LYS A 28 -13.913 5.586 -3.017 1.00 0.00 O ATOM 412 CB LYS A 28 -12.625 8.244 -1.643 1.00 0.00 C ATOM 413 CG LYS A 28 -12.668 8.856 -0.211 1.00 0.00 C ATOM 414 CD LYS A 28 -11.366 8.626 0.604 1.00 0.00 C ATOM 415 CE LYS A 28 -11.325 9.421 1.939 1.00 0.00 C ATOM 416 NZ LYS A 28 -12.411 9.048 2.876 1.00 0.00 N ATOM 0 H LYS A 28 -10.297 7.164 -1.468 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.912 6.302 -0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.850 8.746 -2.222 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.573 8.440 -2.143 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.854 9.927 -0.288 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.508 8.426 0.334 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.264 7.562 0.820 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.509 8.911 -0.006 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.363 9.255 2.424 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.392 10.487 1.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.328 9.613 3.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.332 9.232 2.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.335 8.038 3.111 1.00 0.00 H new ATOM 430 N ILE A 29 -11.989 6.188 -4.033 1.00 0.00 N ATOM 431 CA ILE A 29 -12.414 5.661 -5.329 1.00 0.00 C ATOM 432 C ILE A 29 -12.458 4.148 -5.260 1.00 0.00 C ATOM 433 O ILE A 29 -13.541 3.591 -5.352 1.00 0.00 O ATOM 434 CB ILE A 29 -11.520 6.194 -6.494 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.714 7.736 -6.653 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.836 5.442 -7.819 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.578 8.425 -7.457 1.00 0.00 C ATOM 0 H ILE A 29 -11.054 6.596 -4.018 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.419 6.019 -5.553 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.474 6.005 -6.253 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.666 7.925 -7.150 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.775 8.190 -5.664 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.202 5.829 -8.617 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.644 4.377 -7.688 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.883 5.593 -8.082 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -10.779 9.494 -7.527 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.626 8.267 -6.950 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.531 7.998 -8.459 1.00 0.00 H new ATOM 449 N THR A 30 -11.307 3.452 -5.114 1.00 0.00 N ATOM 450 CA THR A 30 -11.327 1.989 -5.161 1.00 0.00 C ATOM 451 C THR A 30 -12.079 1.386 -3.996 1.00 0.00 C ATOM 452 O THR A 30 -12.644 0.317 -4.165 1.00 0.00 O ATOM 453 CB THR A 30 -9.908 1.352 -5.239 1.00 0.00 C ATOM 454 OG1 THR A 30 -10.065 -0.035 -5.593 1.00 0.00 O ATOM 455 CG2 THR A 30 -9.120 1.458 -3.905 1.00 0.00 C ATOM 0 H THR A 30 -10.388 3.870 -4.968 1.00 0.00 H new ATOM 0 HA THR A 30 -11.853 1.753 -6.086 1.00 0.00 H new ATOM 0 HB THR A 30 -9.331 1.899 -5.985 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.184 -0.460 -5.650 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.140 0.996 -4.024 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.997 2.507 -3.638 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.670 0.945 -3.116 1.00 0.00 H new ATOM 463 N GLY A 31 -12.083 2.031 -2.806 1.00 0.00 N ATOM 464 CA GLY A 31 -12.650 1.387 -1.623 1.00 0.00 C ATOM 465 C GLY A 31 -11.580 0.461 -1.100 1.00 0.00 C ATOM 466 O GLY A 31 -11.726 -0.745 -1.224 1.00 0.00 O ATOM 0 H GLY A 31 -11.710 2.968 -2.652 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.927 2.126 -0.872 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.555 0.834 -1.876 1.00 0.00 H new ATOM 470 N CYS A 32 -10.479 1.017 -0.540 1.00 0.00 N ATOM 471 CA CYS A 32 -9.354 0.177 -0.127 1.00 0.00 C ATOM 472 C CYS A 32 -9.664 -0.498 1.182 1.00 0.00 C ATOM 473 O CYS A 32 -10.619 -0.146 1.857 1.00 0.00 O ATOM 474 CB CYS A 32 -8.025 0.974 -0.025 1.00 0.00 C ATOM 475 SG CYS A 32 -8.054 2.083 1.423 1.00 0.00 S ATOM 0 H CYS A 32 -10.356 2.015 -0.372 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.213 -0.579 -0.900 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.185 0.284 0.055 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.873 1.557 -0.934 1.00 0.00 H new TER 480 CYS A 32