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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00116) 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 -11.076 -1.993 15.206 1.00 5.44 N ATOM 24 CA ARG A 2 -11.534 -1.675 13.859 1.00 31.14 C ATOM 25 C ARG A 2 -10.352 -1.478 12.914 1.00 55.02 C ATOM 26 O ARG A 2 -10.501 -0.923 11.825 1.00 1.24 O ATOM 27 CB ARG A 2 -12.403 -0.415 13.878 1.00 65.44 C ATOM 28 CG ARG A 2 -13.322 -0.292 12.674 1.00 54.13 C ATOM 29 CD ARG A 2 -14.643 0.362 13.047 1.00 52.54 C ATOM 30 NE ARG A 2 -14.453 1.697 13.609 1.00 64.13 N ATOM 31 CZ ARG A 2 -15.454 2.517 13.910 1.00 63.30 C ATOM 32 NH1 ARG A 2 -16.708 2.141 13.704 1.00 74.15 N ATOM 33 NH2 ARG A 2 -15.200 3.716 14.418 1.00 73.10 N ATOM 0 HA ARG A 2 -12.129 -2.513 13.497 1.00 31.14 H new ATOM 0 HB2 ARG A 2 -13.006 -0.413 14.786 1.00 65.44 H new ATOM 0 HB3 ARG A 2 -11.757 0.462 13.922 1.00 65.44 H new ATOM 0 HG2 ARG A 2 -12.830 0.295 11.898 1.00 54.13 H new ATOM 0 HG3 ARG A 2 -13.510 -1.281 12.255 1.00 54.13 H new ATOM 0 HD2 ARG A 2 -15.277 0.428 12.163 1.00 52.54 H new ATOM 0 HD3 ARG A 2 -15.167 -0.264 13.769 1.00 52.54 H new ATOM 0 HE ARG A 2 -13.500 2.017 13.780 1.00 64.13 H new ATOM 0 HH11 ARG A 2 -16.907 1.220 13.313 1.00 74.15 H new ATOM 0 HH12 ARG A 2 -17.475 2.773 13.936 1.00 74.15 H new ATOM 0 HH21 ARG A 2 -14.236 4.008 14.578 1.00 73.10 H new ATOM 0 HH22 ARG A 2 -15.969 4.345 14.649 1.00 73.10 H new ATOM 47 N PHE A 3 -9.180 -1.936 13.339 1.00 65.13 N ATOM 48 CA PHE A 3 -7.972 -1.809 12.531 1.00 71.50 C ATOM 49 C PHE A 3 -8.104 -2.591 11.228 1.00 73.12 C ATOM 50 O PHE A 3 -7.457 -2.273 10.231 1.00 63.32 O ATOM 51 CB PHE A 3 -6.755 -2.304 13.315 1.00 63.21 C ATOM 52 CG PHE A 3 -6.701 -3.799 13.458 1.00 11.32 C ATOM 53 CD1 PHE A 3 -6.089 -4.579 12.491 1.00 42.34 C ATOM 54 CD2 PHE A 3 -7.264 -4.423 14.560 1.00 44.24 C ATOM 55 CE1 PHE A 3 -6.038 -5.954 12.619 1.00 31.03 C ATOM 56 CE2 PHE A 3 -7.215 -5.798 14.694 1.00 70.03 C ATOM 57 CZ PHE A 3 -6.602 -6.564 13.722 1.00 71.23 C ATOM 0 H PHE A 3 -9.040 -2.398 14.237 1.00 65.13 H new ATOM 0 HA PHE A 3 -7.836 -0.755 12.289 1.00 71.50 H new ATOM 0 HB2 PHE A 3 -5.848 -1.962 12.817 1.00 63.21 H new ATOM 0 HB3 PHE A 3 -6.764 -1.852 14.307 1.00 63.21 H new ATOM 0 HD1 PHE A 3 -5.646 -4.107 11.626 1.00 42.34 H new ATOM 0 HD2 PHE A 3 -7.746 -3.829 15.322 1.00 44.24 H new ATOM 0 HE1 PHE A 3 -5.558 -6.551 11.858 1.00 31.03 H new ATOM 0 HE2 PHE A 3 -7.656 -6.273 15.558 1.00 70.03 H new ATOM 0 HZ PHE A 3 -6.564 -7.638 13.824 1.00 71.23 H new ATOM 67 N LYS A 4 -8.948 -3.618 11.244 1.00 43.41 N ATOM 68 CA LYS A 4 -9.168 -4.446 10.065 1.00 62.23 C ATOM 69 C LYS A 4 -9.507 -3.587 8.851 1.00 11.03 C ATOM 70 O LYS A 4 -9.090 -3.883 7.731 1.00 23.41 O ATOM 71 CB LYS A 4 -10.294 -5.450 10.323 1.00 33.03 C ATOM 72 CG LYS A 4 -9.851 -6.899 10.227 1.00 34.23 C ATOM 73 CD LYS A 4 -10.892 -7.754 9.522 1.00 22.05 C ATOM 74 CE LYS A 4 -12.034 -8.126 10.456 1.00 44.22 C ATOM 75 NZ LYS A 4 -11.695 -9.300 11.305 1.00 31.41 N ATOM 0 H LYS A 4 -9.491 -3.896 12.062 1.00 43.41 H new ATOM 0 HA LYS A 4 -8.246 -4.989 9.857 1.00 62.23 H new ATOM 0 HB2 LYS A 4 -10.709 -5.271 11.315 1.00 33.03 H new ATOM 0 HB3 LYS A 4 -11.096 -5.276 9.606 1.00 33.03 H new ATOM 0 HG2 LYS A 4 -8.905 -6.957 9.688 1.00 34.23 H new ATOM 0 HG3 LYS A 4 -9.672 -7.293 11.227 1.00 34.23 H new ATOM 0 HD2 LYS A 4 -11.286 -7.213 8.661 1.00 22.05 H new ATOM 0 HD3 LYS A 4 -10.422 -8.661 9.141 1.00 22.05 H new ATOM 0 HE2 LYS A 4 -12.275 -7.275 11.093 1.00 44.22 H new ATOM 0 HE3 LYS A 4 -12.926 -8.347 9.869 1.00 44.22 H new ATOM 0 HZ1 LYS A 4 -12.498 -9.522 11.927 1.00 31.41 H new ATOM 0 HZ2 LYS A 4 -11.490 -10.120 10.698 1.00 31.41 H new ATOM 0 HZ3 LYS A 4 -10.859 -9.080 11.884 1.00 31.41 H new ATOM 89 N LYS A 5 -10.266 -2.521 9.081 1.00 51.14 N ATOM 90 CA LYS A 5 -10.659 -1.615 8.007 1.00 71.42 C ATOM 91 C LYS A 5 -9.462 -0.819 7.501 1.00 1.33 C ATOM 92 O LYS A 5 -9.383 -0.479 6.320 1.00 70.41 O ATOM 93 CB LYS A 5 -11.753 -0.662 8.492 1.00 15.30 C ATOM 94 CG LYS A 5 -13.162 -1.172 8.241 1.00 23.42 C ATOM 95 CD LYS A 5 -13.635 -2.078 9.366 1.00 43.43 C ATOM 96 CE LYS A 5 -15.154 -2.121 9.443 1.00 23.22 C ATOM 97 NZ LYS A 5 -15.631 -3.166 10.392 1.00 25.41 N ATOM 0 H LYS A 5 -10.622 -2.263 10.002 1.00 51.14 H new ATOM 0 HA LYS A 5 -11.047 -2.214 7.183 1.00 71.42 H new ATOM 0 HB2 LYS A 5 -11.624 -0.488 9.560 1.00 15.30 H new ATOM 0 HB3 LYS A 5 -11.631 0.301 7.995 1.00 15.30 H new ATOM 0 HG2 LYS A 5 -13.844 -0.327 8.142 1.00 23.42 H new ATOM 0 HG3 LYS A 5 -13.190 -1.717 7.297 1.00 23.42 H new ATOM 0 HD2 LYS A 5 -13.248 -3.085 9.211 1.00 43.43 H new ATOM 0 HD3 LYS A 5 -13.231 -1.724 10.314 1.00 43.43 H new ATOM 0 HE2 LYS A 5 -15.530 -1.147 9.756 1.00 23.22 H new ATOM 0 HE3 LYS A 5 -15.563 -2.317 8.452 1.00 23.22 H new ATOM 0 HZ1 LYS A 5 -16.671 -3.164 10.417 1.00 25.41 H new ATOM 0 HZ2 LYS A 5 -15.294 -4.099 10.079 1.00 25.41 H new ATOM 0 HZ3 LYS A 5 -15.262 -2.965 11.343 1.00 25.41 H new ATOM 111 N PHE A 6 -8.531 -0.523 8.402 1.00 44.31 N ATOM 112 CA PHE A 6 -7.336 0.235 8.046 1.00 60.40 C ATOM 113 C PHE A 6 -6.439 -0.571 7.112 1.00 72.12 C ATOM 114 O PHE A 6 -5.884 -0.038 6.151 1.00 14.34 O ATOM 115 CB PHE A 6 -6.560 0.625 9.306 1.00 1.31 C ATOM 116 CG PHE A 6 -5.220 1.239 9.018 1.00 3.23 C ATOM 117 CD1 PHE A 6 -5.107 2.312 8.148 1.00 63.53 C ATOM 118 CD2 PHE A 6 -4.073 0.744 9.618 1.00 2.52 C ATOM 119 CE1 PHE A 6 -3.876 2.879 7.881 1.00 65.40 C ATOM 120 CE2 PHE A 6 -2.839 1.308 9.355 1.00 54.50 C ATOM 121 CZ PHE A 6 -2.740 2.376 8.485 1.00 64.24 C ATOM 0 H PHE A 6 -8.581 -0.796 9.384 1.00 44.31 H new ATOM 0 HA PHE A 6 -7.651 1.140 7.527 1.00 60.40 H new ATOM 0 HB2 PHE A 6 -7.156 1.329 9.887 1.00 1.31 H new ATOM 0 HB3 PHE A 6 -6.419 -0.261 9.925 1.00 1.31 H new ATOM 0 HD1 PHE A 6 -5.992 2.709 7.673 1.00 63.53 H new ATOM 0 HD2 PHE A 6 -4.144 -0.092 10.299 1.00 2.52 H new ATOM 0 HE1 PHE A 6 -3.802 3.715 7.201 1.00 65.40 H new ATOM 0 HE2 PHE A 6 -1.953 0.914 9.830 1.00 54.50 H new ATOM 0 HZ PHE A 6 -1.776 2.817 8.277 1.00 64.24 H new ATOM 131 N PHE A 7 -6.300 -1.861 7.402 1.00 22.22 N ATOM 132 CA PHE A 7 -5.469 -2.742 6.590 1.00 35.43 C ATOM 133 C PHE A 7 -5.843 -2.635 5.114 1.00 31.33 C ATOM 134 O PHE A 7 -4.994 -2.368 4.265 1.00 63.44 O ATOM 135 CB PHE A 7 -5.613 -4.191 7.061 1.00 32.53 C ATOM 136 CG PHE A 7 -4.727 -5.152 6.322 1.00 74.42 C ATOM 137 CD1 PHE A 7 -3.373 -4.897 6.179 1.00 61.31 C ATOM 138 CD2 PHE A 7 -5.248 -6.312 5.771 1.00 61.22 C ATOM 139 CE1 PHE A 7 -2.556 -5.780 5.499 1.00 42.11 C ATOM 140 CE2 PHE A 7 -4.435 -7.199 5.090 1.00 50.31 C ATOM 141 CZ PHE A 7 -3.087 -6.933 4.954 1.00 11.44 C ATOM 0 H PHE A 7 -6.752 -2.319 8.193 1.00 22.22 H new ATOM 0 HA PHE A 7 -4.431 -2.431 6.707 1.00 35.43 H new ATOM 0 HB2 PHE A 7 -5.384 -4.243 8.125 1.00 32.53 H new ATOM 0 HB3 PHE A 7 -6.651 -4.502 6.943 1.00 32.53 H new ATOM 0 HD1 PHE A 7 -2.951 -3.998 6.604 1.00 61.31 H new ATOM 0 HD2 PHE A 7 -6.302 -6.526 5.875 1.00 61.22 H new ATOM 0 HE1 PHE A 7 -1.502 -5.569 5.394 1.00 42.11 H new ATOM 0 HE2 PHE A 7 -4.854 -8.099 4.665 1.00 50.31 H new ATOM 0 HZ PHE A 7 -2.449 -7.624 4.423 1.00 11.44 H new ATOM 151 N LYS A 8 -7.121 -2.847 4.818 1.00 21.22 N ATOM 152 CA LYS A 8 -7.610 -2.775 3.446 1.00 30.23 C ATOM 153 C LYS A 8 -7.281 -1.423 2.821 1.00 23.42 C ATOM 154 O LYS A 8 -7.143 -1.307 1.604 1.00 71.20 O ATOM 155 CB LYS A 8 -9.122 -3.011 3.409 1.00 34.13 C ATOM 156 CG LYS A 8 -9.506 -4.476 3.298 1.00 54.23 C ATOM 157 CD LYS A 8 -9.507 -5.158 4.656 1.00 52.21 C ATOM 158 CE LYS A 8 -10.704 -6.083 4.813 1.00 71.31 C ATOM 159 NZ LYS A 8 -10.654 -7.223 3.856 1.00 63.00 N ATOM 0 H LYS A 8 -7.837 -3.070 5.510 1.00 21.22 H new ATOM 0 HA LYS A 8 -7.112 -3.554 2.868 1.00 30.23 H new ATOM 0 HB2 LYS A 8 -9.569 -2.594 4.312 1.00 34.13 H new ATOM 0 HB3 LYS A 8 -9.546 -2.468 2.564 1.00 34.13 H new ATOM 0 HG2 LYS A 8 -10.495 -4.560 2.847 1.00 54.23 H new ATOM 0 HG3 LYS A 8 -8.808 -4.986 2.634 1.00 54.23 H new ATOM 0 HD2 LYS A 8 -8.586 -5.728 4.779 1.00 52.21 H new ATOM 0 HD3 LYS A 8 -9.522 -4.404 5.443 1.00 52.21 H new ATOM 0 HE2 LYS A 8 -10.735 -6.466 5.833 1.00 71.31 H new ATOM 0 HE3 LYS A 8 -11.623 -5.518 4.657 1.00 71.31 H new ATOM 0 HZ1 LYS A 8 -11.478 -7.839 4.007 1.00 63.00 H new ATOM 0 HZ2 LYS A 8 -10.667 -6.859 2.882 1.00 63.00 H new ATOM 0 HZ3 LYS A 8 -9.782 -7.768 4.011 1.00 63.00 H new ATOM 173 N LYS A 9 -7.153 -0.403 3.663 1.00 10.44 N ATOM 174 CA LYS A 9 -6.836 0.942 3.195 1.00 73.51 C ATOM 175 C LYS A 9 -5.348 1.076 2.895 1.00 63.21 C ATOM 176 O LYS A 9 -4.955 1.738 1.933 1.00 63.54 O ATOM 177 CB LYS A 9 -7.253 1.979 4.240 1.00 60.13 C ATOM 178 CG LYS A 9 -7.319 3.396 3.697 1.00 62.24 C ATOM 179 CD LYS A 9 -6.034 4.159 3.974 1.00 63.14 C ATOM 180 CE LYS A 9 -6.256 5.280 4.976 1.00 22.23 C ATOM 181 NZ LYS A 9 -5.215 6.338 4.866 1.00 42.42 N ATOM 0 H LYS A 9 -7.264 -0.482 4.674 1.00 10.44 H new ATOM 0 HA LYS A 9 -7.391 1.120 2.274 1.00 73.51 H new ATOM 0 HB2 LYS A 9 -8.229 1.706 4.641 1.00 60.13 H new ATOM 0 HB3 LYS A 9 -6.548 1.949 5.071 1.00 60.13 H new ATOM 0 HG2 LYS A 9 -7.502 3.367 2.623 1.00 62.24 H new ATOM 0 HG3 LYS A 9 -8.160 3.921 4.149 1.00 62.24 H new ATOM 0 HD2 LYS A 9 -5.278 3.473 4.356 1.00 63.14 H new ATOM 0 HD3 LYS A 9 -5.648 4.573 3.043 1.00 63.14 H new ATOM 0 HE2 LYS A 9 -7.240 5.721 4.815 1.00 22.23 H new ATOM 0 HE3 LYS A 9 -6.252 4.870 5.986 1.00 22.23 H new ATOM 0 HZ1 LYS A 9 -5.403 7.084 5.566 1.00 42.42 H new ATOM 0 HZ2 LYS A 9 -4.278 5.923 5.045 1.00 42.42 H new ATOM 0 HZ3 LYS A 9 -5.236 6.747 3.910 1.00 42.42 H new ATOM 195 N VAL A 10 -4.521 0.443 3.722 1.00 33.14 N ATOM 196 CA VAL A 10 -3.075 0.490 3.543 1.00 2.41 C ATOM 197 C VAL A 10 -2.659 -0.204 2.252 1.00 62.10 C ATOM 198 O VAL A 10 -1.639 0.136 1.652 1.00 52.21 O ATOM 199 CB VAL A 10 -2.341 -0.167 4.727 1.00 73.31 C ATOM 200 CG1 VAL A 10 -0.850 0.123 4.659 1.00 75.44 C ATOM 201 CG2 VAL A 10 -2.926 0.311 6.047 1.00 12.23 C ATOM 0 H VAL A 10 -4.829 -0.109 4.523 1.00 33.14 H new ATOM 0 HA VAL A 10 -2.796 1.542 3.492 1.00 2.41 H new ATOM 0 HB VAL A 10 -2.479 -1.246 4.664 1.00 73.31 H new ATOM 0 HG11 VAL A 10 -0.349 -0.349 5.504 1.00 75.44 H new ATOM 0 HG12 VAL A 10 -0.444 -0.273 3.728 1.00 75.44 H new ATOM 0 HG13 VAL A 10 -0.687 1.200 4.696 1.00 75.44 H new ATOM 0 HG21 VAL A 10 -2.396 -0.163 6.873 1.00 12.23 H new ATOM 0 HG22 VAL A 10 -2.820 1.393 6.121 1.00 12.23 H new ATOM 0 HG23 VAL A 10 -3.982 0.046 6.094 1.00 12.23 H new ATOM 211 N LYS A 11 -3.454 -1.182 1.829 1.00 1.42 N ATOM 212 CA LYS A 11 -3.170 -1.924 0.607 1.00 24.53 C ATOM 213 C LYS A 11 -3.150 -0.996 -0.603 1.00 50.31 C ATOM 214 O LYS A 11 -2.420 -1.229 -1.566 1.00 25.42 O ATOM 215 CB LYS A 11 -4.212 -3.025 0.401 1.00 62.21 C ATOM 216 CG LYS A 11 -4.208 -4.079 1.495 1.00 14.32 C ATOM 217 CD LYS A 11 -5.412 -5.000 1.388 1.00 73.23 C ATOM 218 CE LYS A 11 -5.257 -5.989 0.242 1.00 64.31 C ATOM 219 NZ LYS A 11 -6.334 -7.017 0.246 1.00 13.43 N ATOM 0 H LYS A 11 -4.300 -1.479 2.315 1.00 1.42 H new ATOM 0 HA LYS A 11 -2.185 -2.378 0.709 1.00 24.53 H new ATOM 0 HB2 LYS A 11 -5.202 -2.572 0.349 1.00 62.21 H new ATOM 0 HB3 LYS A 11 -4.032 -3.509 -0.559 1.00 62.21 H new ATOM 0 HG2 LYS A 11 -3.292 -4.667 1.431 1.00 14.32 H new ATOM 0 HG3 LYS A 11 -4.207 -3.592 2.470 1.00 14.32 H new ATOM 0 HD2 LYS A 11 -5.540 -5.543 2.324 1.00 73.23 H new ATOM 0 HD3 LYS A 11 -6.314 -4.406 1.238 1.00 73.23 H new ATOM 0 HE2 LYS A 11 -5.272 -5.451 -0.706 1.00 64.31 H new ATOM 0 HE3 LYS A 11 -4.286 -6.480 0.315 1.00 64.31 H new ATOM 0 HZ1 LYS A 11 -6.192 -7.671 -0.550 1.00 13.43 H new ATOM 0 HZ2 LYS A 11 -6.304 -7.548 1.140 1.00 13.43 H new ATOM 0 HZ3 LYS A 11 -7.259 -6.551 0.151 1.00 13.43 H new ATOM 233 N LYS A 12 -3.957 0.059 -0.546 1.00 43.11 N ATOM 234 CA LYS A 12 -4.030 1.026 -1.636 1.00 75.34 C ATOM 235 C LYS A 12 -2.840 1.978 -1.599 1.00 42.25 C ATOM 236 O LYS A 12 -2.178 2.198 -2.613 1.00 5.34 O ATOM 237 CB LYS A 12 -5.336 1.819 -1.553 1.00 1.22 C ATOM 238 CG LYS A 12 -6.576 0.980 -1.807 1.00 31.30 C ATOM 239 CD LYS A 12 -6.977 1.006 -3.273 1.00 61.22 C ATOM 240 CE LYS A 12 -6.919 -0.382 -3.892 1.00 60.00 C ATOM 241 NZ LYS A 12 -6.977 -0.329 -5.379 1.00 60.43 N ATOM 0 H LYS A 12 -4.569 0.266 0.243 1.00 43.11 H new ATOM 0 HA LYS A 12 -4.004 0.478 -2.578 1.00 75.34 H new ATOM 0 HB2 LYS A 12 -5.412 2.275 -0.566 1.00 1.22 H new ATOM 0 HB3 LYS A 12 -5.304 2.633 -2.278 1.00 1.22 H new ATOM 0 HG2 LYS A 12 -6.390 -0.049 -1.498 1.00 31.30 H new ATOM 0 HG3 LYS A 12 -7.399 1.352 -1.197 1.00 31.30 H new ATOM 0 HD2 LYS A 12 -7.987 1.406 -3.368 1.00 61.22 H new ATOM 0 HD3 LYS A 12 -6.315 1.677 -3.820 1.00 61.22 H new ATOM 0 HE2 LYS A 12 -6.000 -0.880 -3.582 1.00 60.00 H new ATOM 0 HE3 LYS A 12 -7.749 -0.982 -3.517 1.00 60.00 H new ATOM 0 HZ1 LYS A 12 -6.935 -1.295 -5.763 1.00 60.43 H new ATOM 0 HZ2 LYS A 12 -7.865 0.123 -5.676 1.00 60.43 H new ATOM 0 HZ3 LYS A 12 -6.171 0.222 -5.738 1.00 60.43 H new ATOM 255 N SER A 13 -2.574 2.541 -0.425 1.00 63.01 N ATOM 256 CA SER A 13 -1.465 3.473 -0.258 1.00 24.24 C ATOM 257 C SER A 13 -0.130 2.778 -0.509 1.00 21.44 C ATOM 258 O SER A 13 0.666 3.219 -1.337 1.00 42.52 O ATOM 259 CB SER A 13 -1.484 4.073 1.150 1.00 62.10 C ATOM 260 OG SER A 13 -0.446 5.025 1.312 1.00 53.04 O ATOM 0 H SER A 13 -3.111 2.368 0.425 1.00 63.01 H new ATOM 0 HA SER A 13 -1.581 4.274 -0.988 1.00 24.24 H new ATOM 0 HB2 SER A 13 -2.448 4.547 1.334 1.00 62.10 H new ATOM 0 HB3 SER A 13 -1.373 3.279 1.889 1.00 62.10 H new ATOM 0 HG SER A 13 -0.480 5.395 2.219 1.00 53.04 H new ATOM 266 N VAL A 14 0.108 1.689 0.214 1.00 20.45 N ATOM 267 CA VAL A 14 1.347 0.931 0.071 1.00 53.32 C ATOM 268 C VAL A 14 1.531 0.447 -1.363 1.00 11.54 C ATOM 269 O VAL A 14 2.655 0.334 -1.853 1.00 11.51 O ATOM 270 CB VAL A 14 1.375 -0.283 1.019 1.00 55.14 C ATOM 271 CG1 VAL A 14 2.526 -1.211 0.663 1.00 31.10 C ATOM 272 CG2 VAL A 14 1.474 0.174 2.466 1.00 65.31 C ATOM 0 H VAL A 14 -0.540 1.311 0.905 1.00 20.45 H new ATOM 0 HA VAL A 14 2.163 1.605 0.332 1.00 53.32 H new ATOM 0 HB VAL A 14 0.444 -0.837 0.901 1.00 55.14 H new ATOM 0 HG11 VAL A 14 2.530 -2.063 1.343 1.00 31.10 H new ATOM 0 HG12 VAL A 14 2.405 -1.565 -0.361 1.00 31.10 H new ATOM 0 HG13 VAL A 14 3.469 -0.672 0.751 1.00 31.10 H new ATOM 0 HG21 VAL A 14 1.493 -0.696 3.122 1.00 65.31 H new ATOM 0 HG22 VAL A 14 2.388 0.752 2.603 1.00 65.31 H new ATOM 0 HG23 VAL A 14 0.612 0.795 2.711 1.00 65.31 H new ATOM 282 N LYS A 15 0.419 0.162 -2.034 1.00 4.35 N ATOM 283 CA LYS A 15 0.456 -0.308 -3.413 1.00 63.52 C ATOM 284 C LYS A 15 1.305 0.616 -4.280 1.00 70.35 C ATOM 285 O LYS A 15 2.146 0.158 -5.055 1.00 12.23 O ATOM 286 CB LYS A 15 -0.961 -0.399 -3.981 1.00 35.02 C ATOM 287 CG LYS A 15 -1.430 -1.823 -4.224 1.00 33.35 C ATOM 288 CD LYS A 15 -2.849 -1.858 -4.766 1.00 62.13 C ATOM 289 CE LYS A 15 -3.376 -3.282 -4.855 1.00 42.14 C ATOM 290 NZ LYS A 15 -4.257 -3.474 -6.040 1.00 53.21 N ATOM 0 H LYS A 15 -0.519 0.249 -1.644 1.00 4.35 H new ATOM 0 HA LYS A 15 0.907 -1.300 -3.420 1.00 63.52 H new ATOM 0 HB2 LYS A 15 -1.651 0.089 -3.293 1.00 35.02 H new ATOM 0 HB3 LYS A 15 -1.003 0.153 -4.920 1.00 35.02 H new ATOM 0 HG2 LYS A 15 -0.758 -2.313 -4.929 1.00 33.35 H new ATOM 0 HG3 LYS A 15 -1.381 -2.387 -3.293 1.00 33.35 H new ATOM 0 HD2 LYS A 15 -3.500 -1.267 -4.122 1.00 62.13 H new ATOM 0 HD3 LYS A 15 -2.874 -1.397 -5.753 1.00 62.13 H new ATOM 0 HE2 LYS A 15 -2.538 -3.977 -4.909 1.00 42.14 H new ATOM 0 HE3 LYS A 15 -3.930 -3.522 -3.948 1.00 42.14 H new ATOM 0 HZ1 LYS A 15 -4.596 -4.457 -6.065 1.00 53.21 H new ATOM 0 HZ2 LYS A 15 -5.070 -2.829 -5.976 1.00 53.21 H new ATOM 0 HZ3 LYS A 15 -3.721 -3.270 -6.908 1.00 53.21 H new ATOM 304 N LYS A 16 1.080 1.918 -4.145 1.00 30.34 N ATOM 305 CA LYS A 16 1.826 2.908 -4.914 1.00 34.22 C ATOM 306 C LYS A 16 3.292 2.928 -4.497 1.00 4.32 C ATOM 307 O LYS A 16 4.169 3.266 -5.293 1.00 13.21 O ATOM 308 CB LYS A 16 1.212 4.297 -4.727 1.00 12.31 C ATOM 309 CG LYS A 16 0.026 4.565 -5.639 1.00 4.15 C ATOM 310 CD LYS A 16 -0.511 5.975 -5.454 1.00 51.22 C ATOM 311 CE LYS A 16 -1.147 6.154 -4.084 1.00 12.43 C ATOM 312 NZ LYS A 16 -1.621 7.549 -3.871 1.00 42.40 N ATOM 0 H LYS A 16 0.387 2.313 -3.510 1.00 30.34 H new ATOM 0 HA LYS A 16 1.770 2.632 -5.967 1.00 34.22 H new ATOM 0 HB2 LYS A 16 0.895 4.408 -3.690 1.00 12.31 H new ATOM 0 HB3 LYS A 16 1.978 5.051 -4.909 1.00 12.31 H new ATOM 0 HG2 LYS A 16 0.324 4.421 -6.677 1.00 4.15 H new ATOM 0 HG3 LYS A 16 -0.764 3.843 -5.432 1.00 4.15 H new ATOM 0 HD2 LYS A 16 0.300 6.693 -5.577 1.00 51.22 H new ATOM 0 HD3 LYS A 16 -1.247 6.190 -6.229 1.00 51.22 H new ATOM 0 HE2 LYS A 16 -1.986 5.466 -3.980 1.00 12.43 H new ATOM 0 HE3 LYS A 16 -0.424 5.894 -3.311 1.00 12.43 H new ATOM 0 HZ1 LYS A 16 -2.048 7.630 -2.926 1.00 42.40 H new ATOM 0 HZ2 LYS A 16 -0.817 8.204 -3.945 1.00 42.40 H new ATOM 0 HZ3 LYS A 16 -2.330 7.789 -4.593 1.00 42.40 H new ATOM 326 N ARG A 17 3.552 2.565 -3.245 1.00 3.30 N ATOM 327 CA ARG A 17 4.914 2.542 -2.722 1.00 51.35 C ATOM 328 C ARG A 17 5.807 1.644 -3.574 1.00 4.13 C ATOM 329 O ARG A 17 7.001 1.906 -3.728 1.00 72.54 O ATOM 330 CB ARG A 17 4.917 2.056 -1.273 1.00 3.33 C ATOM 331 CG ARG A 17 5.852 2.844 -0.369 1.00 42.42 C ATOM 332 CD ARG A 17 5.125 3.985 0.326 1.00 62.22 C ATOM 333 NE ARG A 17 5.180 3.862 1.781 1.00 14.31 N ATOM 334 CZ ARG A 17 4.856 4.846 2.613 1.00 74.23 C ATOM 335 NH1 ARG A 17 4.457 6.017 2.137 1.00 13.02 N ATOM 336 NH2 ARG A 17 4.931 4.658 3.925 1.00 65.00 N ATOM 0 H ARG A 17 2.838 2.283 -2.574 1.00 3.30 H new ATOM 0 HA ARG A 17 5.309 3.557 -2.758 1.00 51.35 H new ATOM 0 HB2 ARG A 17 3.904 2.117 -0.876 1.00 3.33 H new ATOM 0 HB3 ARG A 17 5.205 1.005 -1.252 1.00 3.33 H new ATOM 0 HG2 ARG A 17 6.284 2.178 0.378 1.00 42.42 H new ATOM 0 HG3 ARG A 17 6.678 3.243 -0.957 1.00 42.42 H new ATOM 0 HD2 ARG A 17 5.568 4.934 0.025 1.00 62.22 H new ATOM 0 HD3 ARG A 17 4.084 4.003 0.002 1.00 62.22 H new ATOM 0 HE ARG A 17 5.483 2.973 2.179 1.00 14.31 H new ATOM 0 HH11 ARG A 17 4.398 6.165 1.129 1.00 13.02 H new ATOM 0 HH12 ARG A 17 4.209 6.770 2.778 1.00 13.02 H new ATOM 0 HH21 ARG A 17 5.237 3.758 4.295 1.00 65.00 H new ATOM 0 HH22 ARG A 17 4.682 5.414 4.564 1.00 65.00 H new ATOM 350 N LEU A 18 5.222 0.586 -4.124 1.00 15.31 N ATOM 351 CA LEU A 18 5.965 -0.350 -4.959 1.00 33.41 C ATOM 352 C LEU A 18 6.551 0.353 -6.178 1.00 54.32 C ATOM 353 O LEU A 18 7.561 -0.080 -6.733 1.00 14.11 O ATOM 354 CB LEU A 18 5.056 -1.497 -5.406 1.00 11.00 C ATOM 355 CG LEU A 18 4.844 -2.620 -4.391 1.00 34.32 C ATOM 356 CD1 LEU A 18 3.397 -3.090 -4.408 1.00 62.51 C ATOM 357 CD2 LEU A 18 5.786 -3.781 -4.674 1.00 64.41 C ATOM 0 H LEU A 18 4.235 0.355 -4.007 1.00 15.31 H new ATOM 0 HA LEU A 18 6.786 -0.754 -4.367 1.00 33.41 H new ATOM 0 HB2 LEU A 18 4.083 -1.082 -5.667 1.00 11.00 H new ATOM 0 HB3 LEU A 18 5.472 -1.930 -6.316 1.00 11.00 H new ATOM 0 HG LEU A 18 5.067 -2.231 -3.397 1.00 34.32 H new ATOM 0 HD11 LEU A 18 3.266 -3.890 -3.679 1.00 62.51 H new ATOM 0 HD12 LEU A 18 2.741 -2.257 -4.155 1.00 62.51 H new ATOM 0 HD13 LEU A 18 3.146 -3.461 -5.402 1.00 62.51 H new ATOM 0 HD21 LEU A 18 5.620 -4.571 -3.941 1.00 64.41 H new ATOM 0 HD22 LEU A 18 5.595 -4.169 -5.675 1.00 64.41 H new ATOM 0 HD23 LEU A 18 6.818 -3.436 -4.609 1.00 64.41 H new ATOM 369 N LYS A 19 5.911 1.443 -6.590 1.00 44.02 N ATOM 370 CA LYS A 19 6.371 2.211 -7.741 1.00 73.14 C ATOM 371 C LYS A 19 7.848 2.566 -7.604 1.00 50.45 C ATOM 372 O LYS A 19 8.565 2.677 -8.599 1.00 51.33 O ATOM 373 CB LYS A 19 5.540 3.487 -7.894 1.00 1.23 C ATOM 374 CG LYS A 19 5.696 4.157 -9.248 1.00 61.41 C ATOM 375 CD LYS A 19 6.577 5.392 -9.161 1.00 13.31 C ATOM 376 CE LYS A 19 6.178 6.435 -10.192 1.00 51.42 C ATOM 377 NZ LYS A 19 6.026 7.787 -9.585 1.00 71.14 N ATOM 0 H LYS A 19 5.072 1.814 -6.144 1.00 44.02 H new ATOM 0 HA LYS A 19 6.245 1.594 -8.631 1.00 73.14 H new ATOM 0 HB2 LYS A 19 4.489 3.247 -7.736 1.00 1.23 H new ATOM 0 HB3 LYS A 19 5.826 4.192 -7.114 1.00 1.23 H new ATOM 0 HG2 LYS A 19 6.127 3.450 -9.957 1.00 61.41 H new ATOM 0 HG3 LYS A 19 4.715 4.435 -9.632 1.00 61.41 H new ATOM 0 HD2 LYS A 19 6.506 5.821 -8.162 1.00 13.31 H new ATOM 0 HD3 LYS A 19 7.619 5.109 -9.313 1.00 13.31 H new ATOM 0 HE2 LYS A 19 6.931 6.473 -10.980 1.00 51.42 H new ATOM 0 HE3 LYS A 19 5.240 6.140 -10.662 1.00 51.42 H new ATOM 0 HZ1 LYS A 19 5.753 8.469 -10.321 1.00 71.14 H new ATOM 0 HZ2 LYS A 19 5.290 7.757 -8.851 1.00 71.14 H new ATOM 0 HZ3 LYS A 19 6.928 8.080 -9.159 1.00 71.14 H new ATOM 391 N LYS A 20 8.297 2.743 -6.367 1.00 32.42 N ATOM 392 CA LYS A 20 9.689 3.083 -6.098 1.00 50.21 C ATOM 393 C LYS A 20 10.581 1.850 -6.204 1.00 54.50 C ATOM 394 O LYS A 20 11.735 1.942 -6.623 1.00 44.13 O ATOM 395 CB LYS A 20 9.824 3.706 -4.706 1.00 72.43 C ATOM 396 CG LYS A 20 10.035 5.209 -4.730 1.00 44.44 C ATOM 397 CD LYS A 20 11.212 5.621 -3.860 1.00 14.11 C ATOM 398 CE LYS A 20 11.082 7.063 -3.395 1.00 31.23 C ATOM 399 NZ LYS A 20 11.690 8.016 -4.365 1.00 32.30 N ATOM 0 H LYS A 20 7.716 2.657 -5.533 1.00 32.42 H new ATOM 0 HA LYS A 20 10.011 3.807 -6.846 1.00 50.21 H new ATOM 0 HB2 LYS A 20 8.927 3.483 -4.129 1.00 72.43 H new ATOM 0 HB3 LYS A 20 10.661 3.238 -4.188 1.00 72.43 H new ATOM 0 HG2 LYS A 20 10.207 5.537 -5.755 1.00 44.44 H new ATOM 0 HG3 LYS A 20 9.131 5.710 -4.382 1.00 44.44 H new ATOM 0 HD2 LYS A 20 11.274 4.962 -2.994 1.00 14.11 H new ATOM 0 HD3 LYS A 20 12.140 5.500 -4.419 1.00 14.11 H new ATOM 0 HE2 LYS A 20 10.028 7.307 -3.258 1.00 31.23 H new ATOM 0 HE3 LYS A 20 11.564 7.176 -2.424 1.00 31.23 H new ATOM 0 HZ1 LYS A 20 11.581 8.988 -4.012 1.00 32.30 H new ATOM 0 HZ2 LYS A 20 12.701 7.800 -4.477 1.00 32.30 H new ATOM 0 HZ3 LYS A 20 11.213 7.926 -5.285 1.00 32.30 H new ATOM 413 N ILE A 21 10.038 0.699 -5.825 1.00 14.23 N ATOM 414 CA ILE A 21 10.784 -0.552 -5.880 1.00 24.21 C ATOM 415 C ILE A 21 10.955 -1.027 -7.318 1.00 41.53 C ATOM 416 O ILE A 21 11.900 -1.748 -7.638 1.00 24.31 O ATOM 417 CB ILE A 21 10.090 -1.658 -5.064 1.00 73.24 C ATOM 418 CG1 ILE A 21 9.879 -1.202 -3.620 1.00 33.22 C ATOM 419 CG2 ILE A 21 10.907 -2.941 -5.107 1.00 3.05 C ATOM 420 CD1 ILE A 21 8.974 -2.116 -2.823 1.00 63.00 C ATOM 0 H ILE A 21 9.084 0.606 -5.476 1.00 14.23 H new ATOM 0 HA ILE A 21 11.764 -0.354 -5.447 1.00 24.21 H new ATOM 0 HB ILE A 21 9.114 -1.857 -5.507 1.00 73.24 H new ATOM 0 HG12 ILE A 21 10.847 -1.139 -3.123 1.00 33.22 H new ATOM 0 HG13 ILE A 21 9.456 -0.198 -3.623 1.00 33.22 H new ATOM 0 HG21 ILE A 21 10.403 -3.713 -4.525 1.00 3.05 H new ATOM 0 HG22 ILE A 21 11.009 -3.273 -6.140 1.00 3.05 H new ATOM 0 HG23 ILE A 21 11.896 -2.757 -4.686 1.00 3.05 H new ATOM 0 HD11 ILE A 21 8.870 -1.731 -1.809 1.00 63.00 H new ATOM 0 HD12 ILE A 21 7.993 -2.161 -3.297 1.00 63.00 H new ATOM 0 HD13 ILE A 21 9.406 -3.116 -2.789 1.00 63.00 H new ATOM 432 N PHE A 22 10.034 -0.616 -8.184 1.00 72.13 N ATOM 433 CA PHE A 22 10.082 -0.999 -9.590 1.00 45.14 C ATOM 434 C PHE A 22 10.672 0.123 -10.440 1.00 24.32 C ATOM 435 O PHE A 22 10.245 0.350 -11.572 1.00 5.43 O ATOM 436 CB PHE A 22 8.681 -1.352 -10.094 1.00 71.40 C ATOM 437 CG PHE A 22 8.166 -2.660 -9.565 1.00 33.31 C ATOM 438 CD1 PHE A 22 8.637 -3.861 -10.070 1.00 54.40 C ATOM 439 CD2 PHE A 22 7.211 -2.688 -8.561 1.00 14.22 C ATOM 440 CE1 PHE A 22 8.165 -5.067 -9.585 1.00 1.31 C ATOM 441 CE2 PHE A 22 6.736 -3.890 -8.071 1.00 61.01 C ATOM 442 CZ PHE A 22 7.213 -5.081 -8.585 1.00 12.11 C ATOM 0 H PHE A 22 9.246 -0.018 -7.936 1.00 72.13 H new ATOM 0 HA PHE A 22 10.724 -1.875 -9.679 1.00 45.14 H new ATOM 0 HB2 PHE A 22 7.991 -0.557 -9.811 1.00 71.40 H new ATOM 0 HB3 PHE A 22 8.694 -1.390 -11.183 1.00 71.40 H new ATOM 0 HD1 PHE A 22 9.382 -3.855 -10.852 1.00 54.40 H new ATOM 0 HD2 PHE A 22 6.834 -1.760 -8.157 1.00 14.22 H new ATOM 0 HE1 PHE A 22 8.540 -5.996 -9.988 1.00 1.31 H new ATOM 0 HE2 PHE A 22 5.993 -3.899 -7.287 1.00 61.01 H new ATOM 0 HZ PHE A 22 6.842 -6.021 -8.205 1.00 12.11 H new