USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 237 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 4 LYS NZ :NH3+ 159:sc= -0.0348 (180deg=-0.294) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 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 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 -11.128 -3.382 14.336 1.00 51.12 N ATOM 24 CA ARG A 2 -11.419 -2.166 13.585 1.00 35.41 C ATOM 25 C ARG A 2 -10.261 -1.808 12.659 1.00 5.32 C ATOM 26 O ARG A 2 -10.462 -1.226 11.593 1.00 23.51 O ATOM 27 CB ARG A 2 -11.698 -1.006 14.542 1.00 15.32 C ATOM 28 CG ARG A 2 -13.051 -0.349 14.324 1.00 52.50 C ATOM 29 CD ARG A 2 -13.084 0.440 13.024 1.00 72.13 C ATOM 30 NE ARG A 2 -12.903 1.871 13.247 1.00 4.42 N ATOM 31 CZ ARG A 2 -13.848 2.664 13.739 1.00 53.33 C ATOM 32 NH1 ARG A 2 -15.035 2.168 14.057 1.00 75.43 N ATOM 33 NH2 ARG A 2 -13.608 3.957 13.913 1.00 45.24 N ATOM 0 HA ARG A 2 -12.305 -2.348 12.976 1.00 35.41 H new ATOM 0 HB2 ARG A 2 -11.642 -1.371 15.568 1.00 15.32 H new ATOM 0 HB3 ARG A 2 -10.916 -0.255 14.427 1.00 15.32 H new ATOM 0 HG2 ARG A 2 -13.829 -1.112 14.308 1.00 52.50 H new ATOM 0 HG3 ARG A 2 -13.273 0.315 15.160 1.00 52.50 H new ATOM 0 HD2 ARG A 2 -12.301 0.075 12.359 1.00 72.13 H new ATOM 0 HD3 ARG A 2 -14.036 0.269 12.521 1.00 72.13 H new ATOM 0 HE ARG A 2 -12.001 2.285 13.012 1.00 4.42 H new ATOM 0 HH11 ARG A 2 -15.225 1.175 13.924 1.00 75.43 H new ATOM 0 HH12 ARG A 2 -15.759 2.780 14.435 1.00 75.43 H new ATOM 0 HH21 ARG A 2 -12.696 4.344 13.669 1.00 45.24 H new ATOM 0 HH22 ARG A 2 -14.335 4.564 14.291 1.00 45.24 H new ATOM 47 N PHE A 3 -9.048 -2.159 13.074 1.00 4.02 N ATOM 48 CA PHE A 3 -7.857 -1.873 12.283 1.00 24.22 C ATOM 49 C PHE A 3 -7.838 -2.709 11.007 1.00 64.44 C ATOM 50 O PHE A 3 -7.221 -2.331 10.011 1.00 52.21 O ATOM 51 CB PHE A 3 -6.595 -2.147 13.104 1.00 75.20 C ATOM 52 CG PHE A 3 -6.315 -3.610 13.304 1.00 42.13 C ATOM 53 CD1 PHE A 3 -5.569 -4.319 12.375 1.00 52.41 C ATOM 54 CD2 PHE A 3 -6.799 -4.276 14.418 1.00 2.11 C ATOM 55 CE1 PHE A 3 -5.309 -5.664 12.556 1.00 54.14 C ATOM 56 CE2 PHE A 3 -6.542 -5.620 14.604 1.00 20.40 C ATOM 57 CZ PHE A 3 -5.798 -6.316 13.671 1.00 45.22 C ATOM 0 H PHE A 3 -8.864 -2.642 13.953 1.00 4.02 H new ATOM 0 HA PHE A 3 -7.880 -0.819 12.006 1.00 24.22 H new ATOM 0 HB2 PHE A 3 -5.741 -1.686 12.607 1.00 75.20 H new ATOM 0 HB3 PHE A 3 -6.694 -1.668 14.078 1.00 75.20 H new ATOM 0 HD1 PHE A 3 -5.187 -3.814 11.500 1.00 52.41 H new ATOM 0 HD2 PHE A 3 -7.384 -3.738 15.149 1.00 2.11 H new ATOM 0 HE1 PHE A 3 -4.724 -6.205 11.827 1.00 54.14 H new ATOM 0 HE2 PHE A 3 -6.922 -6.127 15.479 1.00 20.40 H new ATOM 0 HZ PHE A 3 -5.599 -7.368 13.813 1.00 45.22 H new ATOM 67 N LYS A 4 -8.518 -3.851 11.044 1.00 21.14 N ATOM 68 CA LYS A 4 -8.581 -4.743 9.893 1.00 62.01 C ATOM 69 C LYS A 4 -9.017 -3.986 8.642 1.00 51.41 C ATOM 70 O LYS A 4 -8.525 -4.245 7.544 1.00 43.20 O ATOM 71 CB LYS A 4 -9.549 -5.896 10.167 1.00 72.02 C ATOM 72 CG LYS A 4 -8.862 -7.172 10.620 1.00 72.31 C ATOM 73 CD LYS A 4 -9.847 -8.323 10.742 1.00 2.11 C ATOM 74 CE LYS A 4 -10.044 -9.031 9.411 1.00 25.32 C ATOM 75 NZ LYS A 4 -8.829 -9.790 9.002 1.00 53.22 N ATOM 0 H LYS A 4 -9.034 -4.180 11.860 1.00 21.14 H new ATOM 0 HA LYS A 4 -7.583 -5.147 9.723 1.00 62.01 H new ATOM 0 HB2 LYS A 4 -10.262 -5.587 10.931 1.00 72.02 H new ATOM 0 HB3 LYS A 4 -10.120 -6.102 9.262 1.00 72.02 H new ATOM 0 HG2 LYS A 4 -8.078 -7.436 9.910 1.00 72.31 H new ATOM 0 HG3 LYS A 4 -8.377 -7.004 11.582 1.00 72.31 H new ATOM 0 HD2 LYS A 4 -9.486 -9.035 11.484 1.00 2.11 H new ATOM 0 HD3 LYS A 4 -10.805 -7.947 11.101 1.00 2.11 H new ATOM 0 HE2 LYS A 4 -10.891 -9.713 9.484 1.00 25.32 H new ATOM 0 HE3 LYS A 4 -10.290 -8.298 8.643 1.00 25.32 H new ATOM 0 HZ1 LYS A 4 -9.093 -10.523 8.313 1.00 53.22 H new ATOM 0 HZ2 LYS A 4 -8.142 -9.139 8.570 1.00 53.22 H new ATOM 0 HZ3 LYS A 4 -8.402 -10.238 9.838 1.00 53.22 H new ATOM 89 N LYS A 5 -9.942 -3.048 8.816 1.00 61.23 N ATOM 90 CA LYS A 5 -10.443 -2.250 7.702 1.00 22.42 C ATOM 91 C LYS A 5 -9.367 -1.300 7.187 1.00 23.22 C ATOM 92 O LYS A 5 -9.316 -0.991 5.997 1.00 15.53 O ATOM 93 CB LYS A 5 -11.677 -1.456 8.133 1.00 74.12 C ATOM 94 CG LYS A 5 -12.949 -2.285 8.175 1.00 13.23 C ATOM 95 CD LYS A 5 -13.151 -2.926 9.539 1.00 62.13 C ATOM 96 CE LYS A 5 -14.561 -3.476 9.693 1.00 4.24 C ATOM 97 NZ LYS A 5 -14.636 -4.521 10.750 1.00 73.43 N ATOM 0 H LYS A 5 -10.360 -2.821 9.718 1.00 61.23 H new ATOM 0 HA LYS A 5 -10.719 -2.929 6.895 1.00 22.42 H new ATOM 0 HB2 LYS A 5 -11.498 -1.030 9.120 1.00 74.12 H new ATOM 0 HB3 LYS A 5 -11.820 -0.621 7.447 1.00 74.12 H new ATOM 0 HG2 LYS A 5 -13.805 -1.653 7.939 1.00 13.23 H new ATOM 0 HG3 LYS A 5 -12.905 -3.060 7.410 1.00 13.23 H new ATOM 0 HD2 LYS A 5 -12.429 -3.731 9.675 1.00 62.13 H new ATOM 0 HD3 LYS A 5 -12.959 -2.190 10.320 1.00 62.13 H new ATOM 0 HE2 LYS A 5 -15.244 -2.662 9.938 1.00 4.24 H new ATOM 0 HE3 LYS A 5 -14.893 -3.896 8.743 1.00 4.24 H new ATOM 0 HZ1 LYS A 5 -15.613 -4.870 10.824 1.00 73.43 H new ATOM 0 HZ2 LYS A 5 -14.004 -5.309 10.504 1.00 73.43 H new ATOM 0 HZ3 LYS A 5 -14.344 -4.114 11.662 1.00 73.43 H new ATOM 111 N PHE A 6 -8.508 -0.840 8.091 1.00 23.23 N ATOM 112 CA PHE A 6 -7.432 0.075 7.728 1.00 63.15 C ATOM 113 C PHE A 6 -6.395 -0.625 6.854 1.00 2.54 C ATOM 114 O PHE A 6 -5.883 -0.046 5.895 1.00 4.32 O ATOM 115 CB PHE A 6 -6.763 0.635 8.985 1.00 41.24 C ATOM 116 CG PHE A 6 -5.525 1.436 8.698 1.00 34.44 C ATOM 117 CD1 PHE A 6 -5.558 2.487 7.796 1.00 21.25 C ATOM 118 CD2 PHE A 6 -4.329 1.138 9.332 1.00 13.54 C ATOM 119 CE1 PHE A 6 -4.420 3.226 7.531 1.00 12.11 C ATOM 120 CE2 PHE A 6 -3.189 1.875 9.071 1.00 71.33 C ATOM 121 CZ PHE A 6 -3.235 2.920 8.170 1.00 63.41 C ATOM 0 H PHE A 6 -8.536 -1.086 9.080 1.00 23.23 H new ATOM 0 HA PHE A 6 -7.865 0.898 7.159 1.00 63.15 H new ATOM 0 HB2 PHE A 6 -7.477 1.263 9.518 1.00 41.24 H new ATOM 0 HB3 PHE A 6 -6.506 -0.190 9.649 1.00 41.24 H new ATOM 0 HD1 PHE A 6 -6.483 2.732 7.294 1.00 21.25 H new ATOM 0 HD2 PHE A 6 -4.287 0.321 10.037 1.00 13.54 H new ATOM 0 HE1 PHE A 6 -4.458 4.042 6.825 1.00 12.11 H new ATOM 0 HE2 PHE A 6 -2.263 1.633 9.572 1.00 71.33 H new ATOM 0 HZ PHE A 6 -2.345 3.497 7.965 1.00 63.41 H new ATOM 131 N PHE A 7 -6.089 -1.873 7.193 1.00 54.44 N ATOM 132 CA PHE A 7 -5.112 -2.652 6.441 1.00 54.32 C ATOM 133 C PHE A 7 -5.440 -2.644 4.950 1.00 31.25 C ATOM 134 O PHE A 7 -4.606 -2.282 4.121 1.00 70.41 O ATOM 135 CB PHE A 7 -5.069 -4.091 6.957 1.00 33.04 C ATOM 136 CG PHE A 7 -4.143 -4.980 6.179 1.00 31.41 C ATOM 137 CD1 PHE A 7 -2.808 -4.646 6.025 1.00 41.22 C ATOM 138 CD2 PHE A 7 -4.607 -6.152 5.602 1.00 10.34 C ATOM 139 CE1 PHE A 7 -1.953 -5.462 5.307 1.00 24.33 C ATOM 140 CE2 PHE A 7 -3.757 -6.972 4.885 1.00 42.14 C ATOM 141 CZ PHE A 7 -2.428 -6.627 4.738 1.00 64.22 C ATOM 0 H PHE A 7 -6.503 -2.367 7.984 1.00 54.44 H new ATOM 0 HA PHE A 7 -4.133 -2.193 6.582 1.00 54.32 H new ATOM 0 HB2 PHE A 7 -4.760 -4.084 8.002 1.00 33.04 H new ATOM 0 HB3 PHE A 7 -6.075 -4.510 6.924 1.00 33.04 H new ATOM 0 HD1 PHE A 7 -2.430 -3.738 6.471 1.00 41.22 H new ATOM 0 HD2 PHE A 7 -5.645 -6.427 5.714 1.00 10.34 H new ATOM 0 HE1 PHE A 7 -0.915 -5.188 5.191 1.00 24.33 H new ATOM 0 HE2 PHE A 7 -4.132 -7.882 4.440 1.00 42.14 H new ATOM 0 HZ PHE A 7 -1.761 -7.267 4.179 1.00 64.22 H new ATOM 151 N LYS A 8 -6.662 -3.046 4.618 1.00 40.10 N ATOM 152 CA LYS A 8 -7.104 -3.085 3.229 1.00 4.12 C ATOM 153 C LYS A 8 -6.948 -1.718 2.570 1.00 42.15 C ATOM 154 O LYS A 8 -6.782 -1.619 1.353 1.00 62.51 O ATOM 155 CB LYS A 8 -8.563 -3.539 3.149 1.00 44.51 C ATOM 156 CG LYS A 8 -8.728 -4.976 2.685 1.00 14.54 C ATOM 157 CD LYS A 8 -8.480 -5.958 3.817 1.00 72.24 C ATOM 158 CE LYS A 8 -9.771 -6.624 4.271 1.00 0.22 C ATOM 159 NZ LYS A 8 -10.017 -7.905 3.554 1.00 61.10 N ATOM 0 H LYS A 8 -7.364 -3.350 5.292 1.00 40.10 H new ATOM 0 HA LYS A 8 -6.478 -3.800 2.694 1.00 4.12 H new ATOM 0 HB2 LYS A 8 -9.024 -3.428 4.131 1.00 44.51 H new ATOM 0 HB3 LYS A 8 -9.103 -2.882 2.467 1.00 44.51 H new ATOM 0 HG2 LYS A 8 -9.734 -5.119 2.292 1.00 14.54 H new ATOM 0 HG3 LYS A 8 -8.035 -5.178 1.868 1.00 14.54 H new ATOM 0 HD2 LYS A 8 -7.772 -6.720 3.491 1.00 72.24 H new ATOM 0 HD3 LYS A 8 -8.023 -5.437 4.658 1.00 72.24 H new ATOM 0 HE2 LYS A 8 -9.725 -6.812 5.344 1.00 0.22 H new ATOM 0 HE3 LYS A 8 -10.608 -5.947 4.102 1.00 0.22 H new ATOM 0 HZ1 LYS A 8 -10.906 -8.327 3.892 1.00 61.10 H new ATOM 0 HZ2 LYS A 8 -10.087 -7.723 2.532 1.00 61.10 H new ATOM 0 HZ3 LYS A 8 -9.231 -8.561 3.736 1.00 61.10 H new ATOM 173 N LYS A 9 -7.001 -0.667 3.379 1.00 14.44 N ATOM 174 CA LYS A 9 -6.864 0.695 2.876 1.00 13.11 C ATOM 175 C LYS A 9 -5.399 1.037 2.625 1.00 23.44 C ATOM 176 O LYS A 9 -5.067 1.720 1.657 1.00 42.14 O ATOM 177 CB LYS A 9 -7.469 1.691 3.867 1.00 23.42 C ATOM 178 CG LYS A 9 -7.700 3.072 3.278 1.00 41.21 C ATOM 179 CD LYS A 9 -6.564 4.021 3.621 1.00 50.24 C ATOM 180 CE LYS A 9 -6.878 4.842 4.863 1.00 74.24 C ATOM 181 NZ LYS A 9 -7.671 6.059 4.537 1.00 31.12 N ATOM 0 H LYS A 9 -7.138 -0.732 4.388 1.00 14.44 H new ATOM 0 HA LYS A 9 -7.402 0.762 1.930 1.00 13.11 H new ATOM 0 HB2 LYS A 9 -8.418 1.297 4.231 1.00 23.42 H new ATOM 0 HB3 LYS A 9 -6.808 1.779 4.730 1.00 23.42 H new ATOM 0 HG2 LYS A 9 -7.797 2.995 2.195 1.00 41.21 H new ATOM 0 HG3 LYS A 9 -8.640 3.477 3.654 1.00 41.21 H new ATOM 0 HD2 LYS A 9 -5.649 3.451 3.782 1.00 50.24 H new ATOM 0 HD3 LYS A 9 -6.380 4.689 2.779 1.00 50.24 H new ATOM 0 HE2 LYS A 9 -7.431 4.228 5.574 1.00 74.24 H new ATOM 0 HE3 LYS A 9 -5.948 5.134 5.350 1.00 74.24 H new ATOM 0 HZ1 LYS A 9 -7.864 6.591 5.409 1.00 31.12 H new ATOM 0 HZ2 LYS A 9 -7.133 6.658 3.878 1.00 31.12 H new ATOM 0 HZ3 LYS A 9 -8.570 5.779 4.095 1.00 31.12 H new ATOM 195 N VAL A 10 -4.524 0.556 3.504 1.00 35.24 N ATOM 196 CA VAL A 10 -3.095 0.809 3.378 1.00 42.24 C ATOM 197 C VAL A 10 -2.534 0.171 2.112 1.00 42.42 C ATOM 198 O VAL A 10 -1.552 0.649 1.544 1.00 52.21 O ATOM 199 CB VAL A 10 -2.319 0.273 4.596 1.00 12.14 C ATOM 200 CG1 VAL A 10 -0.879 0.761 4.569 1.00 33.32 C ATOM 201 CG2 VAL A 10 -3.007 0.686 5.889 1.00 44.41 C ATOM 0 H VAL A 10 -4.782 -0.012 4.311 1.00 35.24 H new ATOM 0 HA VAL A 10 -2.969 1.890 3.324 1.00 42.24 H new ATOM 0 HB VAL A 10 -2.309 -0.816 4.548 1.00 12.14 H new ATOM 0 HG11 VAL A 10 -0.347 0.372 5.437 1.00 33.32 H new ATOM 0 HG12 VAL A 10 -0.393 0.410 3.658 1.00 33.32 H new ATOM 0 HG13 VAL A 10 -0.864 1.851 4.592 1.00 33.32 H new ATOM 0 HG21 VAL A 10 -2.446 0.299 6.739 1.00 44.41 H new ATOM 0 HG22 VAL A 10 -3.050 1.774 5.947 1.00 44.41 H new ATOM 0 HG23 VAL A 10 -4.019 0.282 5.908 1.00 44.41 H new ATOM 211 N LYS A 11 -3.165 -0.913 1.673 1.00 73.03 N ATOM 212 CA LYS A 11 -2.733 -1.618 0.472 1.00 4.44 C ATOM 213 C LYS A 11 -2.777 -0.698 -0.745 1.00 31.02 C ATOM 214 O LYS A 11 -1.979 -0.839 -1.672 1.00 11.11 O ATOM 215 CB LYS A 11 -3.615 -2.844 0.230 1.00 42.31 C ATOM 216 CG LYS A 11 -3.511 -3.893 1.323 1.00 62.25 C ATOM 217 CD LYS A 11 -4.556 -4.983 1.150 1.00 62.10 C ATOM 218 CE LYS A 11 -4.225 -5.891 -0.024 1.00 52.23 C ATOM 219 NZ LYS A 11 -5.422 -6.638 -0.501 1.00 75.41 N ATOM 0 H LYS A 11 -3.979 -1.323 2.132 1.00 73.03 H new ATOM 0 HA LYS A 11 -1.704 -1.943 0.623 1.00 4.44 H new ATOM 0 HB2 LYS A 11 -4.653 -2.523 0.144 1.00 42.31 H new ATOM 0 HB3 LYS A 11 -3.341 -3.296 -0.723 1.00 42.31 H new ATOM 0 HG2 LYS A 11 -2.515 -4.337 1.310 1.00 62.25 H new ATOM 0 HG3 LYS A 11 -3.636 -3.419 2.297 1.00 62.25 H new ATOM 0 HD2 LYS A 11 -4.620 -5.575 2.063 1.00 62.10 H new ATOM 0 HD3 LYS A 11 -5.535 -4.529 0.995 1.00 62.10 H new ATOM 0 HE2 LYS A 11 -3.819 -5.295 -0.841 1.00 52.23 H new ATOM 0 HE3 LYS A 11 -3.449 -6.598 0.271 1.00 52.23 H new ATOM 0 HZ1 LYS A 11 -5.156 -7.246 -1.302 1.00 75.41 H new ATOM 0 HZ2 LYS A 11 -5.795 -7.226 0.271 1.00 75.41 H new ATOM 0 HZ3 LYS A 11 -6.153 -5.964 -0.806 1.00 75.41 H new ATOM 233 N LYS A 12 -3.713 0.245 -0.734 1.00 5.24 N ATOM 234 CA LYS A 12 -3.860 1.190 -1.834 1.00 14.42 C ATOM 235 C LYS A 12 -2.803 2.287 -1.754 1.00 63.34 C ATOM 236 O LYS A 12 -2.130 2.586 -2.741 1.00 51.31 O ATOM 237 CB LYS A 12 -5.258 1.813 -1.815 1.00 71.25 C ATOM 238 CG LYS A 12 -6.360 0.845 -2.209 1.00 74.24 C ATOM 239 CD LYS A 12 -6.767 1.024 -3.662 1.00 61.42 C ATOM 240 CE LYS A 12 -5.779 0.352 -4.604 1.00 42.34 C ATOM 241 NZ LYS A 12 -6.446 -0.169 -5.829 1.00 13.31 N ATOM 0 H LYS A 12 -4.382 0.375 0.025 1.00 5.24 H new ATOM 0 HA LYS A 12 -3.724 0.645 -2.768 1.00 14.42 H new ATOM 0 HB2 LYS A 12 -5.463 2.196 -0.815 1.00 71.25 H new ATOM 0 HB3 LYS A 12 -5.276 2.666 -2.493 1.00 71.25 H new ATOM 0 HG2 LYS A 12 -6.021 -0.178 -2.049 1.00 74.24 H new ATOM 0 HG3 LYS A 12 -7.227 0.998 -1.566 1.00 74.24 H new ATOM 0 HD2 LYS A 12 -7.761 0.605 -3.817 1.00 61.42 H new ATOM 0 HD3 LYS A 12 -6.829 2.087 -3.895 1.00 61.42 H new ATOM 0 HE2 LYS A 12 -5.005 1.065 -4.888 1.00 42.34 H new ATOM 0 HE3 LYS A 12 -5.282 -0.468 -4.085 1.00 42.34 H new ATOM 0 HZ1 LYS A 12 -5.739 -0.619 -6.445 1.00 13.31 H new ATOM 0 HZ2 LYS A 12 -7.167 -0.869 -5.561 1.00 13.31 H new ATOM 0 HZ3 LYS A 12 -6.899 0.617 -6.339 1.00 13.31 H new ATOM 255 N SER A 13 -2.661 2.882 -0.575 1.00 31.45 N ATOM 256 CA SER A 13 -1.687 3.947 -0.368 1.00 33.43 C ATOM 257 C SER A 13 -0.265 3.427 -0.558 1.00 13.42 C ATOM 258 O SER A 13 0.502 3.964 -1.357 1.00 51.13 O ATOM 259 CB SER A 13 -1.841 4.542 1.033 1.00 30.13 C ATOM 260 OG SER A 13 -2.108 5.932 0.971 1.00 13.22 O ATOM 0 H SER A 13 -3.208 2.645 0.252 1.00 31.45 H new ATOM 0 HA SER A 13 -1.873 4.725 -1.108 1.00 33.43 H new ATOM 0 HB2 SER A 13 -2.651 4.036 1.559 1.00 30.13 H new ATOM 0 HB3 SER A 13 -0.931 4.369 1.607 1.00 30.13 H new ATOM 0 HG SER A 13 -2.204 6.288 1.879 1.00 13.22 H new ATOM 266 N VAL A 14 0.079 2.378 0.183 1.00 41.13 N ATOM 267 CA VAL A 14 1.408 1.783 0.095 1.00 2.25 C ATOM 268 C VAL A 14 1.711 1.322 -1.326 1.00 5.02 C ATOM 269 O VAL A 14 2.860 1.352 -1.768 1.00 43.13 O ATOM 270 CB VAL A 14 1.551 0.586 1.053 1.00 2.05 C ATOM 271 CG1 VAL A 14 2.824 -0.190 0.751 1.00 53.13 C ATOM 272 CG2 VAL A 14 1.535 1.057 2.500 1.00 53.53 C ATOM 0 H VAL A 14 -0.544 1.923 0.851 1.00 41.13 H new ATOM 0 HA VAL A 14 2.121 2.556 0.382 1.00 2.25 H new ATOM 0 HB VAL A 14 0.702 -0.081 0.902 1.00 2.05 H new ATOM 0 HG11 VAL A 14 2.908 -1.032 1.438 1.00 53.13 H new ATOM 0 HG12 VAL A 14 2.790 -0.560 -0.274 1.00 53.13 H new ATOM 0 HG13 VAL A 14 3.687 0.465 0.872 1.00 53.13 H new ATOM 0 HG21 VAL A 14 1.637 0.198 3.163 1.00 53.53 H new ATOM 0 HG22 VAL A 14 2.363 1.745 2.668 1.00 53.53 H new ATOM 0 HG23 VAL A 14 0.593 1.565 2.707 1.00 53.53 H new ATOM 282 N LYS A 15 0.674 0.896 -2.038 1.00 14.43 N ATOM 283 CA LYS A 15 0.827 0.430 -3.411 1.00 52.54 C ATOM 284 C LYS A 15 1.586 1.452 -4.251 1.00 43.52 C ATOM 285 O LYS A 15 2.377 1.091 -5.124 1.00 14.33 O ATOM 286 CB LYS A 15 -0.543 0.158 -4.035 1.00 22.02 C ATOM 287 CG LYS A 15 -0.817 -1.316 -4.282 1.00 11.31 C ATOM 288 CD LYS A 15 -2.195 -1.534 -4.884 1.00 12.22 C ATOM 289 CE LYS A 15 -2.156 -1.476 -6.404 1.00 23.14 C ATOM 290 NZ LYS A 15 -2.361 -2.817 -7.015 1.00 20.42 N ATOM 0 H LYS A 15 -0.283 0.864 -1.687 1.00 14.43 H new ATOM 0 HA LYS A 15 1.401 -0.497 -3.392 1.00 52.54 H new ATOM 0 HB2 LYS A 15 -1.317 0.558 -3.380 1.00 22.02 H new ATOM 0 HB3 LYS A 15 -0.616 0.696 -4.980 1.00 22.02 H new ATOM 0 HG2 LYS A 15 -0.058 -1.721 -4.952 1.00 11.31 H new ATOM 0 HG3 LYS A 15 -0.738 -1.864 -3.343 1.00 11.31 H new ATOM 0 HD2 LYS A 15 -2.583 -2.502 -4.566 1.00 12.22 H new ATOM 0 HD3 LYS A 15 -2.882 -0.776 -4.508 1.00 12.22 H new ATOM 0 HE2 LYS A 15 -2.926 -0.793 -6.761 1.00 23.14 H new ATOM 0 HE3 LYS A 15 -1.197 -1.072 -6.728 1.00 23.14 H new ATOM 0 HZ1 LYS A 15 -2.328 -2.735 -8.051 1.00 20.42 H new ATOM 0 HZ2 LYS A 15 -1.612 -3.463 -6.694 1.00 20.42 H new ATOM 0 HZ3 LYS A 15 -3.287 -3.192 -6.727 1.00 20.42 H new ATOM 304 N LYS A 16 1.342 2.730 -3.983 1.00 12.32 N ATOM 305 CA LYS A 16 2.003 3.807 -4.712 1.00 64.42 C ATOM 306 C LYS A 16 3.473 3.908 -4.316 1.00 11.41 C ATOM 307 O LYS A 16 4.326 4.238 -5.140 1.00 14.01 O ATOM 308 CB LYS A 16 1.299 5.139 -4.446 1.00 32.10 C ATOM 309 CG LYS A 16 0.073 5.362 -5.315 1.00 1.44 C ATOM 310 CD LYS A 16 -0.404 6.803 -5.245 1.00 13.40 C ATOM 311 CE LYS A 16 -1.878 6.920 -5.603 1.00 3.13 C ATOM 312 NZ LYS A 16 -2.636 7.698 -4.584 1.00 50.12 N ATOM 0 H LYS A 16 0.690 3.046 -3.265 1.00 12.32 H new ATOM 0 HA LYS A 16 1.946 3.580 -5.777 1.00 64.42 H new ATOM 0 HB2 LYS A 16 1.004 5.182 -3.398 1.00 32.10 H new ATOM 0 HB3 LYS A 16 2.005 5.953 -4.612 1.00 32.10 H new ATOM 0 HG2 LYS A 16 0.306 5.105 -6.348 1.00 1.44 H new ATOM 0 HG3 LYS A 16 -0.728 4.696 -4.994 1.00 1.44 H new ATOM 0 HD2 LYS A 16 -0.240 7.193 -4.240 1.00 13.40 H new ATOM 0 HD3 LYS A 16 0.187 7.416 -5.925 1.00 13.40 H new ATOM 0 HE2 LYS A 16 -1.978 7.401 -6.576 1.00 3.13 H new ATOM 0 HE3 LYS A 16 -2.310 5.923 -5.694 1.00 3.13 H new ATOM 0 HZ1 LYS A 16 -3.636 7.755 -4.864 1.00 50.12 H new ATOM 0 HZ2 LYS A 16 -2.562 7.226 -3.661 1.00 50.12 H new ATOM 0 HZ3 LYS A 16 -2.240 8.657 -4.515 1.00 50.12 H new ATOM 326 N ARG A 17 3.761 3.622 -3.050 1.00 72.22 N ATOM 327 CA ARG A 17 5.128 3.681 -2.546 1.00 11.00 C ATOM 328 C ARG A 17 5.998 2.618 -3.207 1.00 74.44 C ATOM 329 O ARG A 17 7.071 2.916 -3.733 1.00 65.21 O ATOM 330 CB ARG A 17 5.142 3.495 -1.027 1.00 52.34 C ATOM 331 CG ARG A 17 4.209 4.442 -0.289 1.00 61.13 C ATOM 332 CD ARG A 17 4.777 5.851 -0.233 1.00 33.23 C ATOM 333 NE ARG A 17 3.981 6.728 0.622 1.00 15.51 N ATOM 334 CZ ARG A 17 4.423 7.884 1.104 1.00 31.33 C ATOM 335 NH1 ARG A 17 5.649 8.299 0.818 1.00 3.53 N ATOM 336 NH2 ARG A 17 3.639 8.626 1.876 1.00 2.31 N ATOM 0 H ARG A 17 3.066 3.347 -2.355 1.00 72.22 H new ATOM 0 HA ARG A 17 5.536 4.662 -2.789 1.00 11.00 H new ATOM 0 HB2 ARG A 17 4.863 2.468 -0.793 1.00 52.34 H new ATOM 0 HB3 ARG A 17 6.158 3.641 -0.661 1.00 52.34 H new ATOM 0 HG2 ARG A 17 3.239 4.459 -0.785 1.00 61.13 H new ATOM 0 HG3 ARG A 17 4.043 4.075 0.724 1.00 61.13 H new ATOM 0 HD2 ARG A 17 5.801 5.815 0.138 1.00 33.23 H new ATOM 0 HD3 ARG A 17 4.818 6.266 -1.240 1.00 33.23 H new ATOM 0 HE ARG A 17 3.033 6.437 0.862 1.00 15.51 H new ATOM 0 HH11 ARG A 17 6.255 7.730 0.227 1.00 3.53 H new ATOM 0 HH12 ARG A 17 5.986 9.187 1.189 1.00 3.53 H new ATOM 0 HH21 ARG A 17 2.696 8.309 2.100 1.00 2.31 H new ATOM 0 HH22 ARG A 17 3.980 9.514 2.246 1.00 2.31 H new ATOM 350 N LEU A 18 5.530 1.374 -3.178 1.00 15.31 N ATOM 351 CA LEU A 18 6.265 0.265 -3.775 1.00 33.53 C ATOM 352 C LEU A 18 6.555 0.533 -5.248 1.00 50.15 C ATOM 353 O LEU A 18 7.521 0.014 -5.807 1.00 31.44 O ATOM 354 CB LEU A 18 5.473 -1.036 -3.628 1.00 3.52 C ATOM 355 CG LEU A 18 5.567 -1.729 -2.269 1.00 23.33 C ATOM 356 CD1 LEU A 18 4.215 -2.289 -1.859 1.00 52.34 C ATOM 357 CD2 LEU A 18 6.615 -2.833 -2.305 1.00 13.42 C ATOM 0 H LEU A 18 4.644 1.109 -2.747 1.00 15.31 H new ATOM 0 HA LEU A 18 7.215 0.167 -3.249 1.00 33.53 H new ATOM 0 HB2 LEU A 18 4.424 -0.824 -3.834 1.00 3.52 H new ATOM 0 HB3 LEU A 18 5.813 -1.733 -4.393 1.00 3.52 H new ATOM 0 HG LEU A 18 5.870 -0.990 -1.527 1.00 23.33 H new ATOM 0 HD11 LEU A 18 4.303 -2.778 -0.889 1.00 52.34 H new ATOM 0 HD12 LEU A 18 3.490 -1.478 -1.792 1.00 52.34 H new ATOM 0 HD13 LEU A 18 3.881 -3.013 -2.602 1.00 52.34 H new ATOM 0 HD21 LEU A 18 6.669 -3.316 -1.329 1.00 13.42 H new ATOM 0 HD22 LEU A 18 6.341 -3.570 -3.060 1.00 13.42 H new ATOM 0 HD23 LEU A 18 7.586 -2.405 -2.552 1.00 13.42 H new ATOM 369 N LYS A 19 5.713 1.349 -5.872 1.00 15.44 N ATOM 370 CA LYS A 19 5.879 1.691 -7.280 1.00 43.42 C ATOM 371 C LYS A 19 7.292 2.195 -7.554 1.00 4.03 C ATOM 372 O LYS A 19 7.823 2.022 -8.652 1.00 33.43 O ATOM 373 CB LYS A 19 4.859 2.755 -7.692 1.00 74.23 C ATOM 374 CG LYS A 19 4.725 2.918 -9.197 1.00 15.02 C ATOM 375 CD LYS A 19 4.237 4.309 -9.565 1.00 13.23 C ATOM 376 CE LYS A 19 5.396 5.242 -9.879 1.00 64.34 C ATOM 377 NZ LYS A 19 5.411 5.644 -11.313 1.00 71.00 N ATOM 0 H LYS A 19 4.908 1.787 -5.425 1.00 15.44 H new ATOM 0 HA LYS A 19 5.712 0.789 -7.869 1.00 43.42 H new ATOM 0 HB2 LYS A 19 3.886 2.495 -7.275 1.00 74.23 H new ATOM 0 HB3 LYS A 19 5.147 3.711 -7.255 1.00 74.23 H new ATOM 0 HG2 LYS A 19 5.689 2.732 -9.671 1.00 15.02 H new ATOM 0 HG3 LYS A 19 4.030 2.173 -9.584 1.00 15.02 H new ATOM 0 HD2 LYS A 19 3.575 4.247 -10.428 1.00 13.23 H new ATOM 0 HD3 LYS A 19 3.651 4.719 -8.743 1.00 13.23 H new ATOM 0 HE2 LYS A 19 5.326 6.132 -9.253 1.00 64.34 H new ATOM 0 HE3 LYS A 19 6.336 4.750 -9.630 1.00 64.34 H new ATOM 0 HZ1 LYS A 19 6.216 6.280 -11.487 1.00 71.00 H new ATOM 0 HZ2 LYS A 19 5.503 4.797 -11.910 1.00 71.00 H new ATOM 0 HZ3 LYS A 19 4.525 6.136 -11.545 1.00 71.00 H new ATOM 391 N LYS A 20 7.898 2.819 -6.550 1.00 3.02 N ATOM 392 CA LYS A 20 9.251 3.346 -6.680 1.00 44.11 C ATOM 393 C LYS A 20 10.286 2.235 -6.528 1.00 12.03 C ATOM 394 O LYS A 20 11.342 2.267 -7.159 1.00 43.14 O ATOM 395 CB LYS A 20 9.500 4.435 -5.635 1.00 20.34 C ATOM 396 CG LYS A 20 9.119 5.828 -6.105 1.00 42.51 C ATOM 397 CD LYS A 20 10.182 6.421 -7.015 1.00 23.45 C ATOM 398 CE LYS A 20 9.986 7.918 -7.200 1.00 63.53 C ATOM 399 NZ LYS A 20 11.236 8.679 -6.922 1.00 13.23 N ATOM 0 H LYS A 20 7.473 2.972 -5.636 1.00 3.02 H new ATOM 0 HA LYS A 20 9.350 3.777 -7.676 1.00 44.11 H new ATOM 0 HB2 LYS A 20 8.935 4.198 -4.734 1.00 20.34 H new ATOM 0 HB3 LYS A 20 10.555 4.429 -5.361 1.00 20.34 H new ATOM 0 HG2 LYS A 20 8.167 5.786 -6.635 1.00 42.51 H new ATOM 0 HG3 LYS A 20 8.975 6.477 -5.241 1.00 42.51 H new ATOM 0 HD2 LYS A 20 11.169 6.232 -6.594 1.00 23.45 H new ATOM 0 HD3 LYS A 20 10.149 5.926 -7.986 1.00 23.45 H new ATOM 0 HE2 LYS A 20 9.658 8.118 -8.220 1.00 63.53 H new ATOM 0 HE3 LYS A 20 9.194 8.265 -6.537 1.00 63.53 H new ATOM 0 HZ1 LYS A 20 11.062 9.695 -7.059 1.00 13.23 H new ATOM 0 HZ2 LYS A 20 11.535 8.508 -5.941 1.00 13.23 H new ATOM 0 HZ3 LYS A 20 11.985 8.366 -7.572 1.00 13.23 H new ATOM 413 N ILE A 21 9.973 1.254 -5.688 1.00 72.35 N ATOM 414 CA ILE A 21 10.874 0.131 -5.457 1.00 2.04 C ATOM 415 C ILE A 21 10.892 -0.816 -6.651 1.00 4.31 C ATOM 416 O ILE A 21 11.869 -1.530 -6.877 1.00 43.33 O ATOM 417 CB ILE A 21 10.477 -0.658 -4.196 1.00 14.12 C ATOM 418 CG1 ILE A 21 10.443 0.267 -2.977 1.00 72.32 C ATOM 419 CG2 ILE A 21 11.443 -1.810 -3.966 1.00 65.41 C ATOM 420 CD1 ILE A 21 9.789 -0.356 -1.763 1.00 73.14 C ATOM 0 H ILE A 21 9.103 1.214 -5.157 1.00 72.35 H new ATOM 0 HA ILE A 21 11.870 0.550 -5.315 1.00 2.04 H new ATOM 0 HB ILE A 21 9.479 -1.070 -4.343 1.00 14.12 H new ATOM 0 HG12 ILE A 21 11.463 0.556 -2.722 1.00 72.32 H new ATOM 0 HG13 ILE A 21 9.909 1.180 -3.239 1.00 72.32 H new ATOM 0 HG21 ILE A 21 11.149 -2.358 -3.071 1.00 65.41 H new ATOM 0 HG22 ILE A 21 11.421 -2.480 -4.825 1.00 65.41 H new ATOM 0 HG23 ILE A 21 12.452 -1.418 -3.837 1.00 65.41 H new ATOM 0 HD11 ILE A 21 9.801 0.356 -0.938 1.00 73.14 H new ATOM 0 HD12 ILE A 21 8.758 -0.620 -2.000 1.00 73.14 H new ATOM 0 HD13 ILE A 21 10.336 -1.254 -1.475 1.00 73.14 H new ATOM 432 N PHE A 22 9.804 -0.816 -7.416 1.00 62.30 N ATOM 433 CA PHE A 22 9.696 -1.674 -8.589 1.00 35.42 C ATOM 434 C PHE A 22 9.986 -0.891 -9.866 1.00 60.21 C ATOM 435 O PHE A 22 9.324 -1.077 -10.887 1.00 70.40 O ATOM 436 CB PHE A 22 8.299 -2.294 -8.665 1.00 74.43 C ATOM 437 CG PHE A 22 8.054 -3.350 -7.625 1.00 32.22 C ATOM 438 CD1 PHE A 22 8.614 -4.611 -7.752 1.00 43.54 C ATOM 439 CD2 PHE A 22 7.264 -3.082 -6.519 1.00 12.10 C ATOM 440 CE1 PHE A 22 8.390 -5.584 -6.797 1.00 1.40 C ATOM 441 CE2 PHE A 22 7.036 -4.051 -5.560 1.00 32.14 C ATOM 442 CZ PHE A 22 7.600 -5.304 -5.699 1.00 4.54 C ATOM 0 H PHE A 22 8.986 -0.232 -7.244 1.00 62.30 H new ATOM 0 HA PHE A 22 10.436 -2.469 -8.496 1.00 35.42 H new ATOM 0 HB2 PHE A 22 7.554 -1.506 -8.554 1.00 74.43 H new ATOM 0 HB3 PHE A 22 8.157 -2.730 -9.654 1.00 74.43 H new ATOM 0 HD1 PHE A 22 9.233 -4.836 -8.608 1.00 43.54 H new ATOM 0 HD2 PHE A 22 6.821 -2.104 -6.405 1.00 12.10 H new ATOM 0 HE1 PHE A 22 8.832 -6.563 -6.909 1.00 1.40 H new ATOM 0 HE2 PHE A 22 6.418 -3.829 -4.703 1.00 32.14 H new ATOM 0 HZ PHE A 22 7.424 -6.063 -4.951 1.00 4.54 H new