USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 241 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 141:sc= 0.0425 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.447 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.378 K(o=-0.38,f=-1.3) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -53:sc= 0.575 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.396 -9.505 -2.029 1.00 0.00 N ATOM 2 CA LYS A 1 12.640 -8.627 -1.090 1.00 0.00 C ATOM 3 C LYS A 1 11.159 -8.565 -1.500 1.00 0.00 C ATOM 4 O LYS A 1 10.847 -8.633 -2.672 1.00 0.00 O ATOM 5 CB LYS A 1 13.295 -7.250 -1.222 1.00 0.00 C ATOM 6 CG LYS A 1 14.470 -7.135 -0.238 1.00 0.00 C ATOM 7 CD LYS A 1 15.739 -6.722 -0.989 1.00 0.00 C ATOM 8 CE LYS A 1 15.818 -5.196 -1.063 1.00 0.00 C ATOM 9 NZ LYS A 1 17.244 -4.899 -1.369 1.00 0.00 N ATOM 0 H1 LYS A 1 14.332 -9.091 -2.215 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.513 -10.448 -1.605 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.872 -9.590 -2.923 1.00 0.00 H new ATOM 0 HA LYS A 1 12.669 -8.994 -0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.648 -7.101 -2.243 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.563 -6.468 -1.021 1.00 0.00 H new ATOM 0 HG2 LYS A 1 14.239 -6.401 0.534 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.629 -8.089 0.266 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.619 -7.118 -0.482 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.733 -7.145 -1.994 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.158 -4.804 -1.837 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.513 -4.739 -0.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.378 -3.870 -1.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.848 -5.278 -0.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.504 -5.341 -2.274 1.00 0.00 H new ATOM 25 N PRO A 2 10.283 -8.443 -0.523 1.00 0.00 N ATOM 26 CA PRO A 2 8.831 -8.380 -0.822 1.00 0.00 C ATOM 27 C PRO A 2 8.460 -7.022 -1.427 1.00 0.00 C ATOM 28 O PRO A 2 9.310 -6.192 -1.684 1.00 0.00 O ATOM 29 CB PRO A 2 8.172 -8.563 0.542 1.00 0.00 C ATOM 30 CG PRO A 2 9.193 -8.105 1.533 1.00 0.00 C ATOM 31 CD PRO A 2 10.549 -8.353 0.924 1.00 0.00 C ATOM 0 HA PRO A 2 8.516 -9.130 -1.548 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.257 -7.976 0.619 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.898 -9.604 0.711 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.061 -7.047 1.760 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.088 -8.648 2.472 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.242 -7.543 1.152 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.995 -9.272 1.305 1.00 0.00 H new ATOM 39 N TYR A 3 7.190 -6.796 -1.655 1.00 0.00 N ATOM 40 CA TYR A 3 6.736 -5.499 -2.246 1.00 0.00 C ATOM 41 C TYR A 3 7.204 -4.321 -1.378 1.00 0.00 C ATOM 42 O TYR A 3 7.877 -4.519 -0.383 1.00 0.00 O ATOM 43 CB TYR A 3 5.210 -5.608 -2.263 1.00 0.00 C ATOM 44 CG TYR A 3 4.615 -4.615 -3.225 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.124 -4.478 -4.524 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.535 -3.836 -2.811 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.548 -3.555 -5.404 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.960 -2.919 -3.687 1.00 0.00 C ATOM 49 CZ TYR A 3 3.464 -2.773 -4.985 1.00 0.00 C ATOM 50 OH TYR A 3 2.892 -1.864 -5.851 1.00 0.00 O ATOM 0 H TYR A 3 6.442 -7.460 -1.455 1.00 0.00 H new ATOM 0 HA TYR A 3 7.144 -5.319 -3.241 1.00 0.00 H new ATOM 0 HB2 TYR A 3 4.916 -6.618 -2.548 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.817 -5.432 -1.262 1.00 0.00 H new ATOM 0 HD1 TYR A 3 5.959 -5.083 -4.845 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.144 -3.944 -1.810 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.939 -3.446 -6.405 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.122 -2.318 -3.364 1.00 0.00 H new ATOM 0 HH TYR A 3 2.151 -1.406 -5.402 1.00 0.00 H new ATOM 60 N THR A 4 6.874 -3.098 -1.745 1.00 0.00 N ATOM 61 CA THR A 4 7.338 -1.932 -0.921 1.00 0.00 C ATOM 62 C THR A 4 6.571 -0.646 -1.257 1.00 0.00 C ATOM 63 O THR A 4 6.281 0.147 -0.381 1.00 0.00 O ATOM 64 CB THR A 4 8.839 -1.746 -1.249 1.00 0.00 C ATOM 65 OG1 THR A 4 9.273 -2.716 -2.198 1.00 0.00 O ATOM 66 CG2 THR A 4 9.665 -1.891 0.027 1.00 0.00 C ATOM 0 H THR A 4 6.314 -2.862 -2.564 1.00 0.00 H new ATOM 0 HA THR A 4 7.164 -2.128 0.137 1.00 0.00 H new ATOM 0 HB THR A 4 8.977 -0.751 -1.673 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.224 -2.580 -2.393 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.722 -1.760 -0.207 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.356 -1.134 0.748 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.508 -2.883 0.451 1.00 0.00 H new ATOM 74 N ALA A 5 6.273 -0.414 -2.514 1.00 0.00 N ATOM 75 CA ALA A 5 5.560 0.849 -2.919 1.00 0.00 C ATOM 76 C ALA A 5 6.402 2.061 -2.531 1.00 0.00 C ATOM 77 O ALA A 5 7.268 1.979 -1.681 1.00 0.00 O ATOM 78 CB ALA A 5 4.222 0.892 -2.156 1.00 0.00 C ATOM 0 H ALA A 5 6.493 -1.046 -3.284 1.00 0.00 H new ATOM 0 HA ALA A 5 5.394 0.867 -3.996 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.678 1.797 -2.426 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.626 0.018 -2.418 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.415 0.892 -1.083 1.00 0.00 H new ATOM 84 N ARG A 6 6.140 3.191 -3.128 1.00 0.00 N ATOM 85 CA ARG A 6 6.895 4.413 -2.771 1.00 0.00 C ATOM 86 C ARG A 6 6.232 5.059 -1.555 1.00 0.00 C ATOM 87 O ARG A 6 5.834 6.210 -1.592 1.00 0.00 O ATOM 88 CB ARG A 6 6.792 5.324 -3.995 1.00 0.00 C ATOM 89 CG ARG A 6 7.686 4.782 -5.111 1.00 0.00 C ATOM 90 CD ARG A 6 8.244 5.950 -5.928 1.00 0.00 C ATOM 91 NE ARG A 6 7.154 6.316 -6.878 1.00 0.00 N ATOM 92 CZ ARG A 6 7.404 6.960 -8.002 1.00 0.00 C ATOM 93 NH1 ARG A 6 8.620 7.333 -8.328 1.00 0.00 N ATOM 94 NH2 ARG A 6 6.415 7.240 -8.806 1.00 0.00 N ATOM 0 H ARG A 6 5.431 3.316 -3.851 1.00 0.00 H new ATOM 0 HA ARG A 6 7.936 4.214 -2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.758 5.377 -4.336 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.094 6.338 -3.733 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.503 4.198 -4.687 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.116 4.112 -5.755 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.506 6.791 -5.286 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.150 5.661 -6.460 1.00 0.00 H new ATOM 0 HE ARG A 6 6.192 6.062 -6.653 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.401 7.126 -7.705 1.00 0.00 H new ATOM 0 HH12 ARG A 6 8.784 7.830 -9.204 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.465 6.961 -8.562 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.592 7.737 -9.679 1.00 0.00 H new ATOM 108 N ILE A 7 6.085 4.316 -0.482 1.00 0.00 N ATOM 109 CA ILE A 7 5.423 4.872 0.723 1.00 0.00 C ATOM 110 C ILE A 7 6.108 4.381 2.000 1.00 0.00 C ATOM 111 O ILE A 7 6.282 3.198 2.188 1.00 0.00 O ATOM 112 CB ILE A 7 3.965 4.363 0.630 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.053 5.220 1.531 1.00 0.00 C ATOM 114 CG2 ILE A 7 3.858 2.881 1.033 1.00 0.00 C ATOM 115 CD1 ILE A 7 3.401 5.026 3.014 1.00 0.00 C ATOM 0 H ILE A 7 6.398 3.349 -0.397 1.00 0.00 H new ATOM 0 HA ILE A 7 5.474 5.960 0.763 1.00 0.00 H new ATOM 0 HB ILE A 7 3.643 4.452 -0.407 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.158 6.272 1.264 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.011 4.950 1.360 1.00 0.00 H new ATOM 0 HG21 ILE A 7 2.820 2.557 0.956 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.477 2.278 0.369 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.201 2.758 2.060 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.742 5.642 3.626 1.00 0.00 H new ATOM 0 HD12 ILE A 7 3.272 3.978 3.284 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.436 5.320 3.186 1.00 0.00 H new ATOM 127 N LYS A 8 6.435 5.284 2.893 1.00 0.00 N ATOM 128 CA LYS A 8 7.051 4.905 4.213 1.00 0.00 C ATOM 129 C LYS A 8 8.360 4.102 4.090 1.00 0.00 C ATOM 130 O LYS A 8 9.393 4.508 4.587 1.00 0.00 O ATOM 131 CB LYS A 8 5.983 4.055 4.919 1.00 0.00 C ATOM 132 CG LYS A 8 5.063 4.967 5.733 1.00 0.00 C ATOM 133 CD LYS A 8 5.752 5.346 7.045 1.00 0.00 C ATOM 134 CE LYS A 8 4.756 6.066 7.958 1.00 0.00 C ATOM 135 NZ LYS A 8 5.572 6.563 9.100 1.00 0.00 N ATOM 0 H LYS A 8 6.300 6.287 2.764 1.00 0.00 H new ATOM 0 HA LYS A 8 7.330 5.807 4.758 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.403 3.497 4.184 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.458 3.323 5.572 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.825 5.865 5.162 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.120 4.461 5.938 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.133 4.452 7.539 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.609 5.990 6.845 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.265 6.888 7.437 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.972 5.390 8.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.959 7.069 9.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.022 5.758 9.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.306 7.210 8.747 1.00 0.00 H new ATOM 149 N GLY A 9 8.304 2.947 3.493 1.00 0.00 N ATOM 150 CA GLY A 9 9.500 2.070 3.391 1.00 0.00 C ATOM 151 C GLY A 9 9.260 0.903 4.351 1.00 0.00 C ATOM 152 O GLY A 9 10.146 0.452 5.049 1.00 0.00 O ATOM 0 H GLY A 9 7.461 2.566 3.062 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.634 1.712 2.370 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.405 2.614 3.659 1.00 0.00 H new ATOM 156 N ARG A 10 8.035 0.443 4.398 1.00 0.00 N ATOM 157 CA ARG A 10 7.657 -0.666 5.317 1.00 0.00 C ATOM 158 C ARG A 10 7.717 -2.022 4.599 1.00 0.00 C ATOM 159 O ARG A 10 7.545 -3.054 5.221 1.00 0.00 O ATOM 160 CB ARG A 10 6.204 -0.312 5.725 1.00 0.00 C ATOM 161 CG ARG A 10 5.431 -1.562 6.180 1.00 0.00 C ATOM 162 CD ARG A 10 4.025 -1.160 6.637 1.00 0.00 C ATOM 163 NE ARG A 10 4.101 -1.076 8.131 1.00 0.00 N ATOM 164 CZ ARG A 10 3.038 -0.786 8.857 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.868 -0.556 8.304 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.150 -0.726 10.156 1.00 0.00 N ATOM 0 H ARG A 10 7.269 0.798 3.826 1.00 0.00 H new ATOM 0 HA ARG A 10 8.327 -0.760 6.171 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.219 0.422 6.530 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.690 0.150 4.882 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.367 -2.280 5.362 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.962 -2.054 6.995 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.730 -0.204 6.204 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.284 -1.895 6.322 1.00 0.00 H new ATOM 0 HE ARG A 10 4.993 -1.246 8.596 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.766 -0.600 7.290 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.062 -0.334 8.889 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.052 -0.902 10.599 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.336 -0.503 10.728 1.00 0.00 H new ATOM 180 N THR A 11 7.911 -2.037 3.304 1.00 0.00 N ATOM 181 CA THR A 11 7.921 -3.333 2.559 1.00 0.00 C ATOM 182 C THR A 11 6.521 -3.953 2.658 1.00 0.00 C ATOM 183 O THR A 11 5.789 -3.691 3.595 1.00 0.00 O ATOM 184 CB THR A 11 9.039 -4.208 3.204 1.00 0.00 C ATOM 185 OG1 THR A 11 10.027 -4.489 2.225 1.00 0.00 O ATOM 186 CG2 THR A 11 8.480 -5.533 3.744 1.00 0.00 C ATOM 0 H THR A 11 8.063 -1.207 2.730 1.00 0.00 H new ATOM 0 HA THR A 11 8.141 -3.226 1.497 1.00 0.00 H new ATOM 0 HB THR A 11 9.466 -3.653 4.039 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.735 -5.038 2.623 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.288 -6.116 4.186 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.725 -5.327 4.502 1.00 0.00 H new ATOM 0 HG23 THR A 11 8.030 -6.098 2.928 1.00 0.00 H new ATOM 194 N PHE A 12 6.147 -4.763 1.705 1.00 0.00 N ATOM 195 CA PHE A 12 4.793 -5.375 1.751 1.00 0.00 C ATOM 196 C PHE A 12 4.810 -6.812 1.239 1.00 0.00 C ATOM 197 O PHE A 12 5.236 -7.090 0.134 1.00 0.00 O ATOM 198 CB PHE A 12 3.939 -4.472 0.858 1.00 0.00 C ATOM 199 CG PHE A 12 3.338 -3.398 1.720 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.088 -2.262 2.052 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.040 -3.550 2.200 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.530 -1.277 2.878 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.480 -2.571 3.019 1.00 0.00 C ATOM 204 CZ PHE A 12 2.224 -1.438 3.361 1.00 0.00 C ATOM 0 H PHE A 12 6.718 -5.025 0.902 1.00 0.00 H new ATOM 0 HA PHE A 12 4.404 -5.439 2.767 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.548 -4.031 0.069 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.155 -5.051 0.369 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.093 -2.146 1.673 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.467 -4.427 1.938 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.102 -0.400 3.141 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.472 -2.688 3.389 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.791 -0.683 4.000 1.00 0.00 H new ATOM 214 N SER A 13 4.332 -7.724 2.044 1.00 0.00 N ATOM 215 CA SER A 13 4.293 -9.152 1.624 1.00 0.00 C ATOM 216 C SER A 13 3.298 -9.316 0.475 1.00 0.00 C ATOM 217 O SER A 13 3.441 -10.193 -0.356 1.00 0.00 O ATOM 218 CB SER A 13 3.826 -9.928 2.857 1.00 0.00 C ATOM 219 OG SER A 13 4.261 -11.278 2.755 1.00 0.00 O ATOM 0 H SER A 13 3.966 -7.539 2.978 1.00 0.00 H new ATOM 0 HA SER A 13 5.261 -9.511 1.274 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.228 -9.472 3.762 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.740 -9.889 2.936 1.00 0.00 H new ATOM 0 HG SER A 13 3.965 -11.778 3.544 1.00 0.00 H new ATOM 225 N ASN A 14 2.294 -8.471 0.419 1.00 0.00 N ATOM 226 CA ASN A 14 1.297 -8.575 -0.678 1.00 0.00 C ATOM 227 C ASN A 14 0.866 -7.194 -1.160 1.00 0.00 C ATOM 228 O ASN A 14 0.734 -6.265 -0.385 1.00 0.00 O ATOM 229 CB ASN A 14 0.112 -9.331 -0.087 1.00 0.00 C ATOM 230 CG ASN A 14 0.474 -10.808 0.070 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.053 -11.203 1.064 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.156 -11.648 -0.876 1.00 0.00 N ATOM 0 H ASN A 14 2.128 -7.718 1.087 1.00 0.00 H new ATOM 0 HA ASN A 14 1.713 -9.089 -1.545 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.157 -8.907 0.880 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.759 -9.226 -0.734 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.393 -12.636 -0.782 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.330 -11.317 -1.710 1.00 0.00 H new ATOM 239 N GLU A 15 0.633 -7.065 -2.440 1.00 0.00 N ATOM 240 CA GLU A 15 0.193 -5.751 -2.994 1.00 0.00 C ATOM 241 C GLU A 15 -1.178 -5.392 -2.432 1.00 0.00 C ATOM 242 O GLU A 15 -1.520 -4.236 -2.297 1.00 0.00 O ATOM 243 CB GLU A 15 0.125 -5.947 -4.511 1.00 0.00 C ATOM 244 CG GLU A 15 -0.265 -4.625 -5.188 1.00 0.00 C ATOM 245 CD GLU A 15 -1.739 -4.671 -5.603 1.00 0.00 C ATOM 246 OE1 GLU A 15 -2.570 -4.911 -4.743 1.00 0.00 O ATOM 247 OE2 GLU A 15 -2.010 -4.465 -6.774 1.00 0.00 O ATOM 0 H GLU A 15 0.729 -7.814 -3.126 1.00 0.00 H new ATOM 0 HA GLU A 15 0.873 -4.941 -2.731 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.090 -6.288 -4.887 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.604 -6.720 -4.755 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.095 -3.792 -4.506 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.363 -4.454 -6.062 1.00 0.00 H new ATOM 254 N LYS A 16 -1.955 -6.384 -2.086 1.00 0.00 N ATOM 255 CA LYS A 16 -3.308 -6.126 -1.512 1.00 0.00 C ATOM 256 C LYS A 16 -3.161 -5.323 -0.223 1.00 0.00 C ATOM 257 O LYS A 16 -3.976 -4.477 0.096 1.00 0.00 O ATOM 258 CB LYS A 16 -3.901 -7.510 -1.224 1.00 0.00 C ATOM 259 CG LYS A 16 -4.077 -8.285 -2.539 1.00 0.00 C ATOM 260 CD LYS A 16 -5.569 -8.442 -2.858 1.00 0.00 C ATOM 261 CE LYS A 16 -5.826 -9.822 -3.474 1.00 0.00 C ATOM 262 NZ LYS A 16 -6.083 -9.561 -4.919 1.00 0.00 N ATOM 0 H LYS A 16 -1.708 -7.369 -2.177 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.948 -5.555 -2.185 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.247 -8.063 -0.550 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.862 -7.406 -0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.576 -7.758 -3.351 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.608 -9.266 -2.458 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.159 -8.324 -1.949 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.887 -7.661 -3.548 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.968 -10.480 -3.339 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.679 -10.311 -3.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.267 -10.461 -5.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.910 -8.938 -5.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.251 -9.102 -5.342 1.00 0.00 H new ATOM 276 N GLU A 17 -2.104 -5.570 0.503 1.00 0.00 N ATOM 277 CA GLU A 17 -1.859 -4.815 1.763 1.00 0.00 C ATOM 278 C GLU A 17 -1.412 -3.405 1.416 1.00 0.00 C ATOM 279 O GLU A 17 -1.913 -2.431 1.947 1.00 0.00 O ATOM 280 CB GLU A 17 -0.718 -5.547 2.463 1.00 0.00 C ATOM 281 CG GLU A 17 -1.289 -6.570 3.447 1.00 0.00 C ATOM 282 CD GLU A 17 -0.156 -7.435 4.000 1.00 0.00 C ATOM 283 OE1 GLU A 17 0.538 -6.970 4.888 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.002 -8.549 3.526 1.00 0.00 O ATOM 0 H GLU A 17 -1.396 -6.267 0.275 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.750 -4.755 2.388 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.089 -6.048 1.727 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.085 -4.834 2.991 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.802 -6.059 4.262 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.029 -7.196 2.948 1.00 0.00 H new ATOM 291 N LEU A 18 -0.460 -3.298 0.526 1.00 0.00 N ATOM 292 CA LEU A 18 0.042 -1.958 0.133 1.00 0.00 C ATOM 293 C LEU A 18 -1.073 -1.154 -0.523 1.00 0.00 C ATOM 294 O LEU A 18 -1.258 -0.003 -0.210 1.00 0.00 O ATOM 295 CB LEU A 18 1.197 -2.212 -0.849 1.00 0.00 C ATOM 296 CG LEU A 18 1.801 -0.885 -1.371 1.00 0.00 C ATOM 297 CD1 LEU A 18 0.932 -0.335 -2.508 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.906 0.164 -0.243 1.00 0.00 C ATOM 0 H LEU A 18 -0.011 -4.084 0.057 1.00 0.00 H new ATOM 0 HA LEU A 18 0.383 -1.381 0.993 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.973 -2.797 -0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.837 -2.805 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 18 2.806 -1.090 -1.740 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.359 0.599 -2.873 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.895 -1.060 -3.321 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -0.077 -0.152 -2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.334 1.084 -0.641 1.00 0.00 H new ATOM 0 HD22 LEU A 18 0.913 0.369 0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.546 -0.219 0.552 1.00 0.00 H new ATOM 310 N ARG A 19 -1.826 -1.747 -1.424 1.00 0.00 N ATOM 311 CA ARG A 19 -2.945 -0.993 -2.090 1.00 0.00 C ATOM 312 C ARG A 19 -3.828 -0.322 -1.014 1.00 0.00 C ATOM 313 O ARG A 19 -4.401 0.730 -1.230 1.00 0.00 O ATOM 314 CB ARG A 19 -3.686 -2.055 -2.949 1.00 0.00 C ATOM 315 CG ARG A 19 -4.913 -2.638 -2.233 1.00 0.00 C ATOM 316 CD ARG A 19 -6.076 -1.658 -2.379 1.00 0.00 C ATOM 317 NE ARG A 19 -6.897 -2.189 -3.508 1.00 0.00 N ATOM 318 CZ ARG A 19 -7.634 -3.274 -3.372 1.00 0.00 C ATOM 319 NH1 ARG A 19 -7.674 -3.940 -2.240 1.00 0.00 N ATOM 320 NH2 ARG A 19 -8.339 -3.697 -4.385 1.00 0.00 N ATOM 0 H ARG A 19 -1.716 -2.715 -1.727 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.613 -0.175 -2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.999 -1.602 -3.890 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.997 -2.862 -3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.177 -3.605 -2.662 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.691 -2.807 -1.179 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.660 -1.601 -1.460 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.718 -0.651 -2.592 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.887 -1.702 -4.404 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.127 -3.620 -1.441 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.252 -4.776 -2.161 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.316 -3.190 -5.270 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.913 -4.535 -4.292 1.00 0.00 H new ATOM 334 N ASP A 20 -3.895 -0.917 0.152 1.00 0.00 N ATOM 335 CA ASP A 20 -4.685 -0.318 1.264 1.00 0.00 C ATOM 336 C ASP A 20 -3.823 0.741 1.946 1.00 0.00 C ATOM 337 O ASP A 20 -4.279 1.825 2.258 1.00 0.00 O ATOM 338 CB ASP A 20 -4.984 -1.477 2.216 1.00 0.00 C ATOM 339 CG ASP A 20 -6.139 -2.310 1.660 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.242 -1.792 1.601 1.00 0.00 O ATOM 341 OD2 ASP A 20 -5.902 -3.452 1.302 1.00 0.00 O ATOM 0 H ASP A 20 -3.432 -1.797 0.379 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.607 0.160 0.933 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.098 -2.100 2.337 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.241 -1.093 3.203 1.00 0.00 H new ATOM 346 N PHE A 21 -2.565 0.438 2.144 1.00 0.00 N ATOM 347 CA PHE A 21 -1.640 1.430 2.766 1.00 0.00 C ATOM 348 C PHE A 21 -1.492 2.628 1.819 1.00 0.00 C ATOM 349 O PHE A 21 -1.316 3.756 2.236 1.00 0.00 O ATOM 350 CB PHE A 21 -0.305 0.688 2.929 1.00 0.00 C ATOM 351 CG PHE A 21 0.532 1.378 3.983 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.016 1.661 5.241 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.864 1.718 3.706 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.764 2.286 6.221 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.642 2.341 4.690 1.00 0.00 C ATOM 356 CZ PHE A 21 2.092 2.625 5.945 1.00 0.00 C ATOM 0 H PHE A 21 -2.139 -0.456 1.901 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.997 1.809 3.724 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.486 -0.348 3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 21 0.230 0.669 1.980 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.041 1.397 5.455 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.289 1.500 2.737 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.340 2.506 7.190 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.668 2.603 4.480 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.694 3.107 6.701 1.00 0.00 H new ATOM 366 N LEU A 22 -1.579 2.372 0.541 1.00 0.00 N ATOM 367 CA LEU A 22 -1.467 3.456 -0.482 1.00 0.00 C ATOM 368 C LEU A 22 -2.688 4.379 -0.396 1.00 0.00 C ATOM 369 O LEU A 22 -2.625 5.541 -0.751 1.00 0.00 O ATOM 370 CB LEU A 22 -1.451 2.718 -1.836 1.00 0.00 C ATOM 371 CG LEU A 22 -0.207 3.072 -2.666 1.00 0.00 C ATOM 372 CD1 LEU A 22 1.087 2.832 -1.862 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.202 2.187 -3.920 1.00 0.00 C ATOM 0 H LEU A 22 -1.726 1.440 0.154 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.581 4.075 -0.341 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.478 1.642 -1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.348 2.973 -2.400 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.243 4.128 -2.934 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.950 3.091 -2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.079 3.453 -0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.148 1.782 -1.575 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.673 2.420 -4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.170 1.138 -3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.106 2.373 -4.500 1.00 0.00 H new ATOM 385 N GLU A 23 -3.803 3.863 0.063 1.00 0.00 N ATOM 386 CA GLU A 23 -5.033 4.706 0.164 1.00 0.00 C ATOM 387 C GLU A 23 -4.815 5.822 1.183 1.00 0.00 C ATOM 388 O GLU A 23 -5.236 6.945 0.982 1.00 0.00 O ATOM 389 CB GLU A 23 -6.145 3.760 0.618 1.00 0.00 C ATOM 390 CG GLU A 23 -7.499 4.458 0.484 1.00 0.00 C ATOM 391 CD GLU A 23 -7.973 4.380 -0.968 1.00 0.00 C ATOM 392 OE1 GLU A 23 -7.762 3.349 -1.584 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.539 5.353 -1.439 1.00 0.00 O ATOM 0 H GLU A 23 -3.913 2.897 0.371 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.285 5.183 -0.783 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.132 2.851 0.016 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.980 3.459 1.653 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.229 3.987 1.142 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.415 5.499 0.795 1.00 0.00 H new ATOM 400 N THR A 24 -4.129 5.527 2.256 1.00 0.00 N ATOM 401 CA THR A 24 -3.843 6.578 3.274 1.00 0.00 C ATOM 402 C THR A 24 -2.446 7.126 3.005 1.00 0.00 C ATOM 403 O THR A 24 -1.618 7.232 3.889 1.00 0.00 O ATOM 404 CB THR A 24 -3.919 5.881 4.639 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.608 6.817 5.661 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.927 4.714 4.701 1.00 0.00 C ATOM 0 H THR A 24 -3.755 4.603 2.471 1.00 0.00 H new ATOM 0 HA THR A 24 -4.546 7.411 3.243 1.00 0.00 H new ATOM 0 HB THR A 24 -4.928 5.493 4.782 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.753 7.251 5.458 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.994 4.231 5.676 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.166 3.991 3.921 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.915 5.089 4.551 1.00 0.00 H new ATOM 414 N PHE A 25 -2.183 7.443 1.767 1.00 0.00 N ATOM 415 CA PHE A 25 -0.845 7.955 1.378 1.00 0.00 C ATOM 416 C PHE A 25 -0.997 8.978 0.248 1.00 0.00 C ATOM 417 O PHE A 25 -0.548 10.104 0.346 1.00 0.00 O ATOM 418 CB PHE A 25 -0.098 6.678 0.933 1.00 0.00 C ATOM 419 CG PHE A 25 1.115 6.968 0.062 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.853 8.153 0.198 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.490 6.022 -0.891 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.964 8.383 -0.624 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.596 6.248 -1.713 1.00 0.00 C ATOM 424 CZ PHE A 25 3.336 7.429 -1.581 1.00 0.00 C ATOM 0 H PHE A 25 -2.851 7.367 1.000 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.309 8.477 2.170 1.00 0.00 H new ATOM 0 HB2 PHE A 25 0.221 6.124 1.816 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.786 6.035 0.385 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.565 8.887 0.936 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.922 5.109 -0.994 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.533 9.295 -0.520 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.880 5.512 -2.450 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.192 7.605 -2.216 1.00 0.00 H new ATOM 434 N THR A 26 -1.625 8.578 -0.815 1.00 0.00 N ATOM 435 CA THR A 26 -1.823 9.503 -1.972 1.00 0.00 C ATOM 436 C THR A 26 -3.307 9.609 -2.357 1.00 0.00 C ATOM 437 O THR A 26 -3.668 10.376 -3.231 1.00 0.00 O ATOM 438 CB THR A 26 -1.018 8.882 -3.115 1.00 0.00 C ATOM 439 OG1 THR A 26 -1.357 7.507 -3.238 1.00 0.00 O ATOM 440 CG2 THR A 26 0.476 9.018 -2.821 1.00 0.00 C ATOM 0 H THR A 26 -2.015 7.644 -0.939 1.00 0.00 H new ATOM 0 HA THR A 26 -1.498 10.516 -1.735 1.00 0.00 H new ATOM 0 HB THR A 26 -1.250 9.398 -4.047 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.843 7.108 -3.971 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.049 8.575 -3.636 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.734 10.073 -2.727 1.00 0.00 H new ATOM 0 HG23 THR A 26 0.712 8.503 -1.890 1.00 0.00 H new ATOM 448 N GLY A 27 -4.166 8.854 -1.718 1.00 0.00 N ATOM 449 CA GLY A 27 -5.621 8.920 -2.053 1.00 0.00 C ATOM 450 C GLY A 27 -5.979 7.810 -3.048 1.00 0.00 C ATOM 451 O GLY A 27 -7.122 7.410 -3.154 1.00 0.00 O ATOM 0 H GLY A 27 -3.922 8.195 -0.979 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.217 8.814 -1.146 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.861 9.894 -2.480 1.00 0.00 H new ATOM 455 N ARG A 28 -5.009 7.309 -3.782 1.00 0.00 N ATOM 456 CA ARG A 28 -5.284 6.222 -4.780 1.00 0.00 C ATOM 457 C ARG A 28 -6.410 6.635 -5.737 1.00 0.00 C ATOM 458 O ARG A 28 -7.561 6.420 -5.396 1.00 0.00 O ATOM 459 CB ARG A 28 -5.703 5.001 -3.954 1.00 0.00 C ATOM 460 CG ARG A 28 -5.703 3.745 -4.841 1.00 0.00 C ATOM 461 CD ARG A 28 -7.040 3.009 -4.702 1.00 0.00 C ATOM 462 NE ARG A 28 -6.973 1.897 -5.701 1.00 0.00 N ATOM 463 CZ ARG A 28 -7.083 2.129 -6.995 1.00 0.00 C ATOM 464 NH1 ARG A 28 -7.259 3.342 -7.464 1.00 0.00 N ATOM 465 NH2 ARG A 28 -7.016 1.126 -7.829 1.00 0.00 N ATOM 466 OXT ARG A 28 -6.099 7.159 -6.795 1.00 0.00 O ATOM 0 H ARG A 28 -4.035 7.608 -3.732 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.409 6.013 -5.396 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.019 4.865 -3.116 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.696 5.159 -3.532 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.538 4.024 -5.882 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.884 3.086 -4.554 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.176 2.624 -3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.880 3.673 -4.906 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.840 0.940 -5.375 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.314 4.134 -6.823 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.341 3.493 -8.469 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.880 0.178 -7.477 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.099 1.290 -8.832 1.00 0.00 H new TER 480 ARG A 28