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+ -164:sc= 0 (180deg=-0.335) 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 -11.470 -3.720 13.920 1.00 73.21 N ATOM 24 CA ARG A 2 -11.748 -2.483 13.203 1.00 41.33 C ATOM 25 C ARG A 2 -10.555 -2.072 12.344 1.00 33.44 C ATOM 26 O ARG A 2 -10.721 -1.564 11.235 1.00 21.05 O ATOM 27 CB ARG A 2 -12.092 -1.363 14.187 1.00 64.40 C ATOM 28 CG ARG A 2 -12.848 -0.206 13.555 1.00 63.32 C ATOM 29 CD ARG A 2 -14.283 -0.590 13.231 1.00 44.44 C ATOM 30 NE ARG A 2 -15.216 -0.133 14.257 1.00 51.44 N ATOM 31 CZ ARG A 2 -16.537 -0.201 14.131 1.00 51.21 C ATOM 32 NH1 ARG A 2 -17.076 -0.704 13.029 1.00 72.51 N ATOM 33 NH2 ARG A 2 -17.321 0.235 15.109 1.00 62.10 N ATOM 0 HA ARG A 2 -12.602 -2.657 12.549 1.00 41.33 H new ATOM 0 HB2 ARG A 2 -12.690 -1.776 14.999 1.00 64.40 H new ATOM 0 HB3 ARG A 2 -11.171 -0.985 14.630 1.00 64.40 H new ATOM 0 HG2 ARG A 2 -12.843 0.647 14.233 1.00 63.32 H new ATOM 0 HG3 ARG A 2 -12.339 0.108 12.643 1.00 63.32 H new ATOM 0 HD2 ARG A 2 -14.564 -0.162 12.269 1.00 44.44 H new ATOM 0 HD3 ARG A 2 -14.355 -1.673 13.132 1.00 44.44 H new ATOM 0 HE ARG A 2 -14.833 0.260 15.117 1.00 51.44 H new ATOM 0 HH11 ARG A 2 -16.476 -1.040 12.275 1.00 72.51 H new ATOM 0 HH12 ARG A 2 -18.090 -0.755 12.935 1.00 72.51 H new ATOM 0 HH21 ARG A 2 -16.910 0.623 15.958 1.00 62.10 H new ATOM 0 HH22 ARG A 2 -18.335 0.183 15.012 1.00 62.10 H new ATOM 47 N PHE A 3 -9.354 -2.296 12.866 1.00 45.51 N ATOM 48 CA PHE A 3 -8.132 -1.947 12.148 1.00 53.33 C ATOM 49 C PHE A 3 -8.003 -2.764 10.866 1.00 63.33 C ATOM 50 O PHE A 3 -7.347 -2.345 9.912 1.00 31.41 O ATOM 51 CB PHE A 3 -6.909 -2.177 13.039 1.00 54.43 C ATOM 52 CG PHE A 3 -6.576 -3.628 13.237 1.00 51.05 C ATOM 53 CD1 PHE A 3 -5.747 -4.290 12.346 1.00 53.11 C ATOM 54 CD2 PHE A 3 -7.093 -4.330 14.314 1.00 51.32 C ATOM 55 CE1 PHE A 3 -5.439 -5.626 12.526 1.00 53.41 C ATOM 56 CE2 PHE A 3 -6.789 -5.666 14.499 1.00 20.23 C ATOM 57 CZ PHE A 3 -5.960 -6.314 13.604 1.00 43.21 C ATOM 0 H PHE A 3 -9.200 -2.717 13.782 1.00 45.51 H new ATOM 0 HA PHE A 3 -8.185 -0.891 11.881 1.00 53.33 H new ATOM 0 HB2 PHE A 3 -6.049 -1.672 12.599 1.00 54.43 H new ATOM 0 HB3 PHE A 3 -7.086 -1.717 14.011 1.00 54.43 H new ATOM 0 HD1 PHE A 3 -5.337 -3.757 11.501 1.00 53.11 H new ATOM 0 HD2 PHE A 3 -7.741 -3.828 15.017 1.00 51.32 H new ATOM 0 HE1 PHE A 3 -4.792 -6.131 11.824 1.00 53.41 H new ATOM 0 HE2 PHE A 3 -7.199 -6.202 15.342 1.00 20.23 H new ATOM 0 HZ PHE A 3 -5.720 -7.357 13.747 1.00 43.21 H new ATOM 67 N LYS A 4 -8.633 -3.935 10.852 1.00 42.53 N ATOM 68 CA LYS A 4 -8.591 -4.812 9.687 1.00 24.23 C ATOM 69 C LYS A 4 -8.986 -4.058 8.422 1.00 2.22 C ATOM 70 O LYS A 4 -8.422 -4.282 7.351 1.00 31.34 O ATOM 71 CB LYS A 4 -9.522 -6.009 9.892 1.00 63.35 C ATOM 72 CG LYS A 4 -8.791 -7.338 9.988 1.00 35.42 C ATOM 73 CD LYS A 4 -9.272 -8.153 11.177 1.00 71.41 C ATOM 74 CE LYS A 4 -10.556 -8.904 10.857 1.00 5.31 C ATOM 75 NZ LYS A 4 -10.411 -10.369 11.078 1.00 52.14 N ATOM 0 H LYS A 4 -9.178 -4.298 11.634 1.00 42.53 H new ATOM 0 HA LYS A 4 -7.568 -5.170 9.570 1.00 24.23 H new ATOM 0 HB2 LYS A 4 -10.102 -5.856 10.802 1.00 63.35 H new ATOM 0 HB3 LYS A 4 -10.231 -6.053 9.066 1.00 63.35 H new ATOM 0 HG2 LYS A 4 -8.944 -7.906 9.070 1.00 35.42 H new ATOM 0 HG3 LYS A 4 -7.719 -7.160 10.077 1.00 35.42 H new ATOM 0 HD2 LYS A 4 -8.498 -8.862 11.470 1.00 71.41 H new ATOM 0 HD3 LYS A 4 -9.438 -7.493 12.028 1.00 71.41 H new ATOM 0 HE2 LYS A 4 -11.365 -8.521 11.479 1.00 5.31 H new ATOM 0 HE3 LYS A 4 -10.836 -8.719 9.820 1.00 5.31 H new ATOM 0 HZ1 LYS A 4 -11.307 -10.845 10.849 1.00 52.14 H new ATOM 0 HZ2 LYS A 4 -9.656 -10.739 10.466 1.00 52.14 H new ATOM 0 HZ3 LYS A 4 -10.169 -10.548 12.073 1.00 52.14 H new ATOM 89 N LYS A 5 -9.958 -3.162 8.553 1.00 51.52 N ATOM 90 CA LYS A 5 -10.428 -2.371 7.421 1.00 1.00 C ATOM 91 C LYS A 5 -9.362 -1.378 6.971 1.00 0.21 C ATOM 92 O LYS A 5 -9.258 -1.057 5.787 1.00 24.11 O ATOM 93 CB LYS A 5 -11.712 -1.626 7.791 1.00 3.41 C ATOM 94 CG LYS A 5 -12.977 -2.417 7.512 1.00 33.41 C ATOM 95 CD LYS A 5 -13.394 -3.245 8.717 1.00 34.35 C ATOM 96 CE LYS A 5 -14.872 -3.599 8.667 1.00 52.51 C ATOM 97 NZ LYS A 5 -15.162 -4.876 9.375 1.00 24.34 N ATOM 0 H LYS A 5 -10.436 -2.965 9.432 1.00 51.52 H new ATOM 0 HA LYS A 5 -10.636 -3.052 6.595 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -11.681 -1.369 8.850 1.00 3.41 H new ATOM 0 HB3 LYS A 5 -11.750 -0.688 7.237 1.00 3.41 H new ATOM 0 HG2 LYS A 5 -13.782 -1.734 7.242 1.00 33.41 H new ATOM 0 HG3 LYS A 5 -12.816 -3.073 6.657 1.00 33.41 H new ATOM 0 HD2 LYS A 5 -12.801 -4.159 8.754 1.00 34.35 H new ATOM 0 HD3 LYS A 5 -13.183 -2.690 9.631 1.00 34.35 H new ATOM 0 HE2 LYS A 5 -15.453 -2.794 9.117 1.00 52.51 H new ATOM 0 HE3 LYS A 5 -15.191 -3.680 7.628 1.00 52.51 H new ATOM 0 HZ1 LYS A 5 -16.180 -5.081 9.318 1.00 24.34 H new ATOM 0 HZ2 LYS A 5 -14.627 -5.649 8.930 1.00 24.34 H new ATOM 0 HZ3 LYS A 5 -14.882 -4.791 10.373 1.00 24.34 H new ATOM 111 N PHE A 6 -8.571 -0.894 7.924 1.00 60.02 N ATOM 112 CA PHE A 6 -7.512 0.063 7.625 1.00 12.23 C ATOM 113 C PHE A 6 -6.400 -0.593 6.812 1.00 52.51 C ATOM 114 O PHE A 6 -5.852 0.012 5.889 1.00 21.11 O ATOM 115 CB PHE A 6 -6.939 0.641 8.921 1.00 44.44 C ATOM 116 CG PHE A 6 -5.709 1.479 8.710 1.00 32.44 C ATOM 117 CD1 PHE A 6 -5.718 2.531 7.810 1.00 45.32 C ATOM 118 CD2 PHE A 6 -4.546 1.213 9.414 1.00 24.13 C ATOM 119 CE1 PHE A 6 -4.587 3.302 7.614 1.00 41.33 C ATOM 120 CE2 PHE A 6 -3.413 1.981 9.223 1.00 3.12 C ATOM 121 CZ PHE A 6 -3.434 3.028 8.322 1.00 52.34 C ATOM 0 H PHE A 6 -8.644 -1.149 8.909 1.00 60.02 H new ATOM 0 HA PHE A 6 -7.942 0.871 7.033 1.00 12.23 H new ATOM 0 HB2 PHE A 6 -7.703 1.247 9.408 1.00 44.44 H new ATOM 0 HB3 PHE A 6 -6.700 -0.177 9.600 1.00 44.44 H new ATOM 0 HD1 PHE A 6 -6.618 2.752 7.255 1.00 45.32 H new ATOM 0 HD2 PHE A 6 -4.524 0.396 10.120 1.00 24.13 H new ATOM 0 HE1 PHE A 6 -4.606 4.118 6.907 1.00 41.33 H new ATOM 0 HE2 PHE A 6 -2.512 1.763 9.777 1.00 3.12 H new ATOM 0 HZ PHE A 6 -2.550 3.631 8.172 1.00 52.34 H new ATOM 131 N PHE A 7 -6.072 -1.832 7.160 1.00 72.02 N ATOM 132 CA PHE A 7 -5.025 -2.571 6.463 1.00 23.15 C ATOM 133 C PHE A 7 -5.259 -2.555 4.956 1.00 41.52 C ATOM 134 O PHE A 7 -4.387 -2.156 4.184 1.00 22.04 O ATOM 135 CB PHE A 7 -4.968 -4.014 6.967 1.00 24.53 C ATOM 136 CG PHE A 7 -3.966 -4.864 6.239 1.00 32.24 C ATOM 137 CD1 PHE A 7 -2.622 -4.523 6.234 1.00 52.33 C ATOM 138 CD2 PHE A 7 -4.366 -6.003 5.561 1.00 35.22 C ATOM 139 CE1 PHE A 7 -1.699 -5.302 5.563 1.00 23.53 C ATOM 140 CE2 PHE A 7 -3.447 -6.788 4.890 1.00 30.13 C ATOM 141 CZ PHE A 7 -2.111 -6.437 4.893 1.00 54.23 C ATOM 0 H PHE A 7 -6.516 -2.346 7.921 1.00 72.02 H new ATOM 0 HA PHE A 7 -4.072 -2.084 6.670 1.00 23.15 H new ATOM 0 HB2 PHE A 7 -4.725 -4.010 8.030 1.00 24.53 H new ATOM 0 HB3 PHE A 7 -5.955 -4.465 6.867 1.00 24.53 H new ATOM 0 HD1 PHE A 7 -2.293 -3.639 6.760 1.00 52.33 H new ATOM 0 HD2 PHE A 7 -5.409 -6.282 5.556 1.00 35.22 H new ATOM 0 HE1 PHE A 7 -0.656 -5.023 5.563 1.00 23.53 H new ATOM 0 HE2 PHE A 7 -3.773 -7.674 4.365 1.00 30.13 H new ATOM 0 HZ PHE A 7 -1.390 -7.049 4.372 1.00 54.23 H new ATOM 151 N LYS A 8 -6.443 -2.993 4.542 1.00 14.44 N ATOM 152 CA LYS A 8 -6.795 -3.029 3.127 1.00 34.32 C ATOM 153 C LYS A 8 -6.623 -1.656 2.488 1.00 3.43 C ATOM 154 O LYS A 8 -6.382 -1.544 1.286 1.00 31.31 O ATOM 155 CB LYS A 8 -8.238 -3.508 2.952 1.00 22.02 C ATOM 156 CG LYS A 8 -8.537 -4.814 3.669 1.00 42.42 C ATOM 157 CD LYS A 8 -7.592 -5.920 3.229 1.00 34.13 C ATOM 158 CE LYS A 8 -8.068 -7.282 3.709 1.00 62.52 C ATOM 159 NZ LYS A 8 -6.957 -8.082 4.295 1.00 32.31 N ATOM 0 H LYS A 8 -7.176 -3.328 5.167 1.00 14.44 H new ATOM 0 HA LYS A 8 -6.123 -3.728 2.629 1.00 34.32 H new ATOM 0 HB2 LYS A 8 -8.915 -2.737 3.321 1.00 22.02 H new ATOM 0 HB3 LYS A 8 -8.445 -3.631 1.889 1.00 22.02 H new ATOM 0 HG2 LYS A 8 -8.451 -4.667 4.746 1.00 42.42 H new ATOM 0 HG3 LYS A 8 -9.566 -5.113 3.469 1.00 42.42 H new ATOM 0 HD2 LYS A 8 -7.514 -5.923 2.142 1.00 34.13 H new ATOM 0 HD3 LYS A 8 -6.593 -5.724 3.619 1.00 34.13 H new ATOM 0 HE2 LYS A 8 -8.853 -7.151 4.454 1.00 62.52 H new ATOM 0 HE3 LYS A 8 -8.508 -7.828 2.874 1.00 62.52 H new ATOM 0 HZ1 LYS A 8 -7.244 -9.079 4.360 1.00 32.31 H new ATOM 0 HZ2 LYS A 8 -6.115 -8.003 3.689 1.00 32.31 H new ATOM 0 HZ3 LYS A 8 -6.735 -7.723 5.245 1.00 32.31 H new ATOM 173 N LYS A 9 -6.746 -0.610 3.300 1.00 64.14 N ATOM 174 CA LYS A 9 -6.601 0.757 2.815 1.00 71.01 C ATOM 175 C LYS A 9 -5.129 1.135 2.684 1.00 4.00 C ATOM 176 O LYS A 9 -4.743 1.859 1.766 1.00 73.14 O ATOM 177 CB LYS A 9 -7.307 1.733 3.760 1.00 30.32 C ATOM 178 CG LYS A 9 -7.473 3.126 3.181 1.00 2.34 C ATOM 179 CD LYS A 9 -6.224 3.967 3.384 1.00 11.42 C ATOM 180 CE LYS A 9 -6.500 5.168 4.277 1.00 64.41 C ATOM 181 NZ LYS A 9 -5.434 6.202 4.162 1.00 61.43 N ATOM 0 H LYS A 9 -6.946 -0.684 4.297 1.00 64.14 H new ATOM 0 HA LYS A 9 -7.062 0.817 1.829 1.00 71.01 H new ATOM 0 HB2 LYS A 9 -8.289 1.334 4.013 1.00 30.32 H new ATOM 0 HB3 LYS A 9 -6.741 1.800 4.689 1.00 30.32 H new ATOM 0 HG2 LYS A 9 -7.695 3.054 2.116 1.00 2.34 H new ATOM 0 HG3 LYS A 9 -8.324 3.618 3.652 1.00 2.34 H new ATOM 0 HD2 LYS A 9 -5.440 3.354 3.828 1.00 11.42 H new ATOM 0 HD3 LYS A 9 -5.853 4.308 2.418 1.00 11.42 H new ATOM 0 HE2 LYS A 9 -7.461 5.606 4.009 1.00 64.41 H new ATOM 0 HE3 LYS A 9 -6.577 4.840 5.314 1.00 64.41 H new ATOM 0 HZ1 LYS A 9 -5.659 7.003 4.786 1.00 61.43 H new ATOM 0 HZ2 LYS A 9 -4.520 5.791 4.442 1.00 61.43 H new ATOM 0 HZ3 LYS A 9 -5.377 6.534 3.178 1.00 61.43 H new ATOM 195 N VAL A 10 -4.311 0.639 3.606 1.00 23.41 N ATOM 196 CA VAL A 10 -2.880 0.922 3.592 1.00 53.10 C ATOM 197 C VAL A 10 -2.209 0.302 2.372 1.00 73.34 C ATOM 198 O VAL A 10 -1.243 0.846 1.837 1.00 40.13 O ATOM 199 CB VAL A 10 -2.191 0.397 4.865 1.00 33.13 C ATOM 200 CG1 VAL A 10 -0.773 0.937 4.966 1.00 64.44 C ATOM 201 CG2 VAL A 10 -3.001 0.768 6.100 1.00 65.10 C ATOM 0 H VAL A 10 -4.614 0.039 4.373 1.00 23.41 H new ATOM 0 HA VAL A 10 -2.773 2.006 3.551 1.00 53.10 H new ATOM 0 HB VAL A 10 -2.137 -0.690 4.806 1.00 33.13 H new ATOM 0 HG11 VAL A 10 -0.302 0.555 5.872 1.00 64.44 H new ATOM 0 HG12 VAL A 10 -0.199 0.617 4.096 1.00 64.44 H new ATOM 0 HG13 VAL A 10 -0.800 2.026 5.003 1.00 64.44 H new ATOM 0 HG21 VAL A 10 -2.500 0.389 6.991 1.00 65.10 H new ATOM 0 HG22 VAL A 10 -3.088 1.853 6.166 1.00 65.10 H new ATOM 0 HG23 VAL A 10 -3.996 0.328 6.028 1.00 65.10 H new ATOM 211 N LYS A 11 -2.729 -0.841 1.936 1.00 61.11 N ATOM 212 CA LYS A 11 -2.182 -1.537 0.777 1.00 50.41 C ATOM 213 C LYS A 11 -2.343 -0.700 -0.488 1.00 12.54 C ATOM 214 O LYS A 11 -1.522 -0.770 -1.401 1.00 50.00 O ATOM 215 CB LYS A 11 -2.872 -2.890 0.596 1.00 75.00 C ATOM 216 CG LYS A 11 -2.790 -3.784 1.822 1.00 41.04 C ATOM 217 CD LYS A 11 -2.185 -5.137 1.484 1.00 34.54 C ATOM 218 CE LYS A 11 -3.143 -5.987 0.663 1.00 22.24 C ATOM 219 NZ LYS A 11 -2.599 -7.350 0.412 1.00 3.42 N ATOM 0 H LYS A 11 -3.528 -1.305 2.368 1.00 61.11 H new ATOM 0 HA LYS A 11 -1.118 -1.698 0.952 1.00 50.41 H new ATOM 0 HB2 LYS A 11 -3.920 -2.723 0.348 1.00 75.00 H new ATOM 0 HB3 LYS A 11 -2.422 -3.407 -0.251 1.00 75.00 H new ATOM 0 HG2 LYS A 11 -2.189 -3.297 2.590 1.00 41.04 H new ATOM 0 HG3 LYS A 11 -3.787 -3.924 2.239 1.00 41.04 H new ATOM 0 HD2 LYS A 11 -1.258 -4.994 0.929 1.00 34.54 H new ATOM 0 HD3 LYS A 11 -1.928 -5.662 2.404 1.00 34.54 H new ATOM 0 HE2 LYS A 11 -4.096 -6.067 1.185 1.00 22.24 H new ATOM 0 HE3 LYS A 11 -3.341 -5.494 -0.289 1.00 22.24 H new ATOM 0 HZ1 LYS A 11 -3.281 -7.898 -0.150 1.00 3.42 H new ATOM 0 HZ2 LYS A 11 -1.702 -7.275 -0.109 1.00 3.42 H new ATOM 0 HZ3 LYS A 11 -2.434 -7.830 1.319 1.00 3.42 H new ATOM 233 N LYS A 12 -3.408 0.095 -0.533 1.00 3.32 N ATOM 234 CA LYS A 12 -3.677 0.950 -1.683 1.00 24.42 C ATOM 235 C LYS A 12 -2.716 2.134 -1.718 1.00 23.35 C ATOM 236 O LYS A 12 -2.076 2.397 -2.736 1.00 53.21 O ATOM 237 CB LYS A 12 -5.122 1.454 -1.644 1.00 64.31 C ATOM 238 CG LYS A 12 -6.111 0.510 -2.306 1.00 12.14 C ATOM 239 CD LYS A 12 -6.709 1.121 -3.562 1.00 14.24 C ATOM 240 CE LYS A 12 -6.928 0.072 -4.642 1.00 25.13 C ATOM 241 NZ LYS A 12 -8.349 -0.370 -4.705 1.00 4.52 N ATOM 0 H LYS A 12 -4.099 0.164 0.214 1.00 3.32 H new ATOM 0 HA LYS A 12 -3.529 0.358 -2.586 1.00 24.42 H new ATOM 0 HB2 LYS A 12 -5.417 1.607 -0.606 1.00 64.31 H new ATOM 0 HB3 LYS A 12 -5.173 2.425 -2.137 1.00 64.31 H new ATOM 0 HG2 LYS A 12 -5.610 -0.425 -2.558 1.00 12.14 H new ATOM 0 HG3 LYS A 12 -6.908 0.266 -1.604 1.00 12.14 H new ATOM 0 HD2 LYS A 12 -7.658 1.599 -3.319 1.00 14.24 H new ATOM 0 HD3 LYS A 12 -6.047 1.901 -3.939 1.00 14.24 H new ATOM 0 HE2 LYS A 12 -6.631 0.478 -5.609 1.00 25.13 H new ATOM 0 HE3 LYS A 12 -6.288 -0.789 -4.448 1.00 25.13 H new ATOM 0 HZ1 LYS A 12 -8.457 -1.085 -5.453 1.00 4.52 H new ATOM 0 HZ2 LYS A 12 -8.626 -0.781 -3.791 1.00 4.52 H new ATOM 0 HZ3 LYS A 12 -8.958 0.447 -4.916 1.00 4.52 H new ATOM 255 N SER A 13 -2.618 2.844 -0.599 1.00 65.31 N ATOM 256 CA SER A 13 -1.735 4.002 -0.502 1.00 54.20 C ATOM 257 C SER A 13 -0.272 3.577 -0.578 1.00 41.32 C ATOM 258 O SER A 13 0.486 4.068 -1.416 1.00 21.12 O ATOM 259 CB SER A 13 -1.991 4.757 0.803 1.00 13.23 C ATOM 260 OG SER A 13 -0.872 5.547 1.164 1.00 42.54 O ATOM 0 H SER A 13 -3.139 2.638 0.254 1.00 65.31 H new ATOM 0 HA SER A 13 -1.948 4.662 -1.343 1.00 54.20 H new ATOM 0 HB2 SER A 13 -2.869 5.394 0.692 1.00 13.23 H new ATOM 0 HB3 SER A 13 -2.211 4.047 1.600 1.00 13.23 H new ATOM 0 HG SER A 13 -1.062 6.020 2.001 1.00 42.54 H new ATOM 266 N VAL A 14 0.119 2.662 0.303 1.00 70.03 N ATOM 267 CA VAL A 14 1.491 2.169 0.336 1.00 2.43 C ATOM 268 C VAL A 14 1.922 1.650 -1.032 1.00 32.25 C ATOM 269 O VAL A 14 3.088 1.758 -1.410 1.00 12.41 O ATOM 270 CB VAL A 14 1.660 1.047 1.376 1.00 52.13 C ATOM 271 CG1 VAL A 14 3.016 0.376 1.223 1.00 63.14 C ATOM 272 CG2 VAL A 14 1.482 1.594 2.784 1.00 1.11 C ATOM 0 H VAL A 14 -0.495 2.247 1.004 1.00 70.03 H new ATOM 0 HA VAL A 14 2.123 3.011 0.617 1.00 2.43 H new ATOM 0 HB VAL A 14 0.889 0.296 1.203 1.00 52.13 H new ATOM 0 HG11 VAL A 14 3.117 -0.414 1.967 1.00 63.14 H new ATOM 0 HG12 VAL A 14 3.099 -0.053 0.224 1.00 63.14 H new ATOM 0 HG13 VAL A 14 3.805 1.114 1.368 1.00 63.14 H new ATOM 0 HG21 VAL A 14 1.605 0.787 3.506 1.00 1.11 H new ATOM 0 HG22 VAL A 14 2.229 2.366 2.972 1.00 1.11 H new ATOM 0 HG23 VAL A 14 0.485 2.022 2.885 1.00 1.11 H new ATOM 282 N LYS A 15 0.972 1.085 -1.769 1.00 62.02 N ATOM 283 CA LYS A 15 1.250 0.549 -3.096 1.00 63.13 C ATOM 284 C LYS A 15 1.968 1.581 -3.960 1.00 71.44 C ATOM 285 O LYS A 15 2.947 1.266 -4.638 1.00 35.34 O ATOM 286 CB LYS A 15 -0.050 0.114 -3.776 1.00 42.43 C ATOM 287 CG LYS A 15 -0.197 -1.392 -3.900 1.00 42.12 C ATOM 288 CD LYS A 15 -1.526 -1.772 -4.531 1.00 73.33 C ATOM 289 CE LYS A 15 -1.656 -3.280 -4.692 1.00 1.10 C ATOM 290 NZ LYS A 15 -2.574 -3.641 -5.807 1.00 21.24 N ATOM 0 H LYS A 15 0.002 0.986 -1.469 1.00 62.02 H new ATOM 0 HA LYS A 15 1.900 -0.318 -2.981 1.00 63.13 H new ATOM 0 HB2 LYS A 15 -0.895 0.508 -3.211 1.00 42.43 H new ATOM 0 HB3 LYS A 15 -0.096 0.558 -4.770 1.00 42.43 H new ATOM 0 HG2 LYS A 15 0.620 -1.790 -4.502 1.00 42.12 H new ATOM 0 HG3 LYS A 15 -0.118 -1.849 -2.914 1.00 42.12 H new ATOM 0 HD2 LYS A 15 -2.343 -1.399 -3.913 1.00 73.33 H new ATOM 0 HD3 LYS A 15 -1.618 -1.292 -5.505 1.00 73.33 H new ATOM 0 HE2 LYS A 15 -0.672 -3.712 -4.877 1.00 1.10 H new ATOM 0 HE3 LYS A 15 -2.025 -3.714 -3.763 1.00 1.10 H new ATOM 0 HZ1 LYS A 15 -2.636 -4.676 -5.884 1.00 21.24 H new ATOM 0 HZ2 LYS A 15 -3.519 -3.251 -5.619 1.00 21.24 H new ATOM 0 HZ3 LYS A 15 -2.209 -3.249 -6.698 1.00 21.24 H new ATOM 304 N LYS A 16 1.477 2.815 -3.932 1.00 34.35 N ATOM 305 CA LYS A 16 2.073 3.895 -4.709 1.00 12.05 C ATOM 306 C LYS A 16 3.526 4.118 -4.306 1.00 45.00 C ATOM 307 O LYS A 16 4.353 4.521 -5.124 1.00 40.54 O ATOM 308 CB LYS A 16 1.275 5.187 -4.519 1.00 5.25 C ATOM 309 CG LYS A 16 0.004 5.245 -5.346 1.00 55.42 C ATOM 310 CD LYS A 16 -0.289 6.658 -5.823 1.00 42.11 C ATOM 311 CE LYS A 16 -1.411 7.296 -5.019 1.00 51.05 C ATOM 312 NZ LYS A 16 -0.915 7.890 -3.747 1.00 22.13 N ATOM 0 H LYS A 16 0.666 3.092 -3.379 1.00 34.35 H new ATOM 0 HA LYS A 16 2.047 3.610 -5.761 1.00 12.05 H new ATOM 0 HB2 LYS A 16 1.018 5.293 -3.465 1.00 5.25 H new ATOM 0 HB3 LYS A 16 1.907 6.036 -4.780 1.00 5.25 H new ATOM 0 HG2 LYS A 16 0.098 4.582 -6.206 1.00 55.42 H new ATOM 0 HG3 LYS A 16 -0.834 4.880 -4.752 1.00 55.42 H new ATOM 0 HD2 LYS A 16 0.612 7.266 -5.738 1.00 42.11 H new ATOM 0 HD3 LYS A 16 -0.562 6.638 -6.878 1.00 42.11 H new ATOM 0 HE2 LYS A 16 -1.892 8.070 -5.618 1.00 51.05 H new ATOM 0 HE3 LYS A 16 -2.171 6.546 -4.798 1.00 51.05 H new ATOM 0 HZ1 LYS A 16 -1.710 8.314 -3.229 1.00 22.13 H new ATOM 0 HZ2 LYS A 16 -0.479 7.147 -3.164 1.00 22.13 H new ATOM 0 HZ3 LYS A 16 -0.209 8.624 -3.959 1.00 22.13 H new ATOM 326 N ARG A 17 3.833 3.851 -3.040 1.00 73.23 N ATOM 327 CA ARG A 17 5.188 4.023 -2.530 1.00 75.50 C ATOM 328 C ARG A 17 6.124 2.965 -3.106 1.00 61.21 C ATOM 329 O ARG A 17 7.131 3.289 -3.735 1.00 44.52 O ATOM 330 CB ARG A 17 5.193 3.945 -1.001 1.00 21.10 C ATOM 331 CG ARG A 17 4.168 4.853 -0.342 1.00 13.11 C ATOM 332 CD ARG A 17 4.503 6.321 -0.557 1.00 33.54 C ATOM 333 NE ARG A 17 3.323 7.174 -0.449 1.00 35.05 N ATOM 334 CZ ARG A 17 3.301 8.449 -0.820 1.00 35.01 C ATOM 335 NH1 ARG A 17 4.390 9.016 -1.320 1.00 44.25 N ATOM 336 NH2 ARG A 17 2.188 9.160 -0.692 1.00 23.32 N ATOM 0 H ARG A 17 3.162 3.515 -2.349 1.00 73.23 H new ATOM 0 HA ARG A 17 5.544 5.006 -2.839 1.00 75.50 H new ATOM 0 HB2 ARG A 17 5.003 2.916 -0.697 1.00 21.10 H new ATOM 0 HB3 ARG A 17 6.186 4.207 -0.635 1.00 21.10 H new ATOM 0 HG2 ARG A 17 3.179 4.641 -0.748 1.00 13.11 H new ATOM 0 HG3 ARG A 17 4.126 4.641 0.726 1.00 13.11 H new ATOM 0 HD2 ARG A 17 5.245 6.635 0.177 1.00 33.54 H new ATOM 0 HD3 ARG A 17 4.954 6.449 -1.541 1.00 33.54 H new ATOM 0 HE ARG A 17 2.468 6.768 -0.068 1.00 35.05 H new ATOM 0 HH11 ARG A 17 5.247 8.473 -1.421 1.00 44.25 H new ATOM 0 HH12 ARG A 17 4.370 9.995 -1.604 1.00 44.25 H new ATOM 0 HH21 ARG A 17 1.348 8.727 -0.308 1.00 23.32 H new ATOM 0 HH22 ARG A 17 2.173 10.139 -0.977 1.00 23.32 H new ATOM 350 N LEU A 18 5.786 1.699 -2.885 1.00 53.45 N ATOM 351 CA LEU A 18 6.596 0.593 -3.382 1.00 50.43 C ATOM 352 C LEU A 18 6.660 0.606 -4.906 1.00 51.44 C ATOM 353 O LEU A 18 7.615 0.111 -5.504 1.00 62.12 O ATOM 354 CB LEU A 18 6.026 -0.741 -2.897 1.00 70.52 C ATOM 355 CG LEU A 18 6.383 -1.142 -1.465 1.00 24.10 C ATOM 356 CD1 LEU A 18 5.183 -1.765 -0.770 1.00 22.42 C ATOM 357 CD2 LEU A 18 7.563 -2.103 -1.459 1.00 3.40 C ATOM 0 H LEU A 18 4.956 1.413 -2.365 1.00 53.45 H new ATOM 0 HA LEU A 18 7.607 0.713 -2.993 1.00 50.43 H new ATOM 0 HB2 LEU A 18 4.940 -0.702 -2.982 1.00 70.52 H new ATOM 0 HB3 LEU A 18 6.370 -1.527 -3.570 1.00 70.52 H new ATOM 0 HG LEU A 18 6.668 -0.244 -0.917 1.00 24.10 H new ATOM 0 HD11 LEU A 18 5.456 -2.044 0.248 1.00 22.42 H new ATOM 0 HD12 LEU A 18 4.365 -1.045 -0.742 1.00 22.42 H new ATOM 0 HD13 LEU A 18 4.866 -2.653 -1.317 1.00 22.42 H new ATOM 0 HD21 LEU A 18 7.803 -2.378 -0.432 1.00 3.40 H new ATOM 0 HD22 LEU A 18 7.305 -2.999 -2.024 1.00 3.40 H new ATOM 0 HD23 LEU A 18 8.427 -1.621 -1.917 1.00 3.40 H new ATOM 369 N LYS A 19 5.636 1.178 -5.532 1.00 3.32 N ATOM 370 CA LYS A 19 5.576 1.261 -6.986 1.00 41.51 C ATOM 371 C LYS A 19 6.856 1.869 -7.550 1.00 52.33 C ATOM 372 O LYS A 19 7.265 1.555 -8.668 1.00 62.05 O ATOM 373 CB LYS A 19 4.368 2.094 -7.421 1.00 3.41 C ATOM 374 CG LYS A 19 4.247 2.248 -8.927 1.00 55.54 C ATOM 375 CD LYS A 19 4.692 3.627 -9.385 1.00 65.32 C ATOM 376 CE LYS A 19 3.648 4.685 -9.068 1.00 32.21 C ATOM 377 NZ LYS A 19 3.995 6.005 -9.664 1.00 65.25 N ATOM 0 H LYS A 19 4.836 1.591 -5.053 1.00 3.32 H new ATOM 0 HA LYS A 19 5.472 0.249 -7.378 1.00 41.51 H new ATOM 0 HB2 LYS A 19 3.460 1.629 -7.037 1.00 3.41 H new ATOM 0 HB3 LYS A 19 4.436 3.083 -6.967 1.00 3.41 H new ATOM 0 HG2 LYS A 19 4.851 1.487 -9.421 1.00 55.54 H new ATOM 0 HG3 LYS A 19 3.213 2.080 -9.229 1.00 55.54 H new ATOM 0 HD2 LYS A 19 5.633 3.886 -8.900 1.00 65.32 H new ATOM 0 HD3 LYS A 19 4.881 3.611 -10.458 1.00 65.32 H new ATOM 0 HE2 LYS A 19 2.677 4.361 -9.444 1.00 32.21 H new ATOM 0 HE3 LYS A 19 3.553 4.789 -7.987 1.00 32.21 H new ATOM 0 HZ1 LYS A 19 3.258 6.699 -9.425 1.00 65.25 H new ATOM 0 HZ2 LYS A 19 4.909 6.327 -9.286 1.00 65.25 H new ATOM 0 HZ3 LYS A 19 4.061 5.913 -10.698 1.00 65.25 H new ATOM 391 N LYS A 20 7.486 2.740 -6.769 1.00 22.42 N ATOM 392 CA LYS A 20 8.721 3.390 -7.188 1.00 3.25 C ATOM 393 C LYS A 20 9.918 2.466 -6.990 1.00 32.31 C ATOM 394 O LYS A 20 10.873 2.496 -7.766 1.00 72.15 O ATOM 395 CB LYS A 20 8.931 4.688 -6.403 1.00 61.14 C ATOM 396 CG LYS A 20 7.847 5.725 -6.644 1.00 65.32 C ATOM 397 CD LYS A 20 8.440 7.076 -7.008 1.00 42.30 C ATOM 398 CE LYS A 20 8.734 7.908 -5.770 1.00 5.44 C ATOM 399 NZ LYS A 20 10.060 8.579 -5.854 1.00 3.32 N ATOM 0 H LYS A 20 7.161 3.012 -5.841 1.00 22.42 H new ATOM 0 HA LYS A 20 8.636 3.623 -8.249 1.00 3.25 H new ATOM 0 HB2 LYS A 20 8.971 4.457 -5.339 1.00 61.14 H new ATOM 0 HB3 LYS A 20 9.897 5.114 -6.673 1.00 61.14 H new ATOM 0 HG2 LYS A 20 7.190 5.387 -7.446 1.00 65.32 H new ATOM 0 HG3 LYS A 20 7.233 5.825 -5.749 1.00 65.32 H new ATOM 0 HD2 LYS A 20 9.359 6.930 -7.576 1.00 42.30 H new ATOM 0 HD3 LYS A 20 7.748 7.616 -7.654 1.00 42.30 H new ATOM 0 HE2 LYS A 20 7.954 8.659 -5.644 1.00 5.44 H new ATOM 0 HE3 LYS A 20 8.706 7.268 -4.888 1.00 5.44 H new ATOM 0 HZ1 LYS A 20 10.222 9.136 -4.991 1.00 3.32 H new ATOM 0 HZ2 LYS A 20 10.807 7.861 -5.949 1.00 3.32 H new ATOM 0 HZ3 LYS A 20 10.078 9.209 -6.681 1.00 3.32 H new ATOM 413 N ILE A 21 9.859 1.645 -5.946 1.00 71.13 N ATOM 414 CA ILE A 21 10.937 0.710 -5.649 1.00 34.53 C ATOM 415 C ILE A 21 10.958 -0.442 -6.648 1.00 13.32 C ATOM 416 O ILE A 21 12.002 -1.044 -6.896 1.00 34.44 O ATOM 417 CB ILE A 21 10.807 0.136 -4.225 1.00 2.21 C ATOM 418 CG1 ILE A 21 10.788 1.269 -3.196 1.00 12.12 C ATOM 419 CG2 ILE A 21 11.947 -0.828 -3.937 1.00 73.34 C ATOM 420 CD1 ILE A 21 10.478 0.803 -1.790 1.00 62.02 C ATOM 0 H ILE A 21 9.077 1.609 -5.293 1.00 71.13 H new ATOM 0 HA ILE A 21 11.869 1.270 -5.724 1.00 34.53 H new ATOM 0 HB ILE A 21 9.867 -0.412 -4.154 1.00 2.21 H new ATOM 0 HG12 ILE A 21 11.757 1.768 -3.199 1.00 12.12 H new ATOM 0 HG13 ILE A 21 10.047 2.010 -3.496 1.00 12.12 H new ATOM 0 HG21 ILE A 21 11.841 -1.225 -2.927 1.00 73.34 H new ATOM 0 HG22 ILE A 21 11.920 -1.648 -4.654 1.00 73.34 H new ATOM 0 HG23 ILE A 21 12.898 -0.303 -4.023 1.00 73.34 H new ATOM 0 HD11 ILE A 21 10.481 1.658 -1.114 1.00 62.02 H new ATOM 0 HD12 ILE A 21 9.496 0.330 -1.772 1.00 62.02 H new ATOM 0 HD13 ILE A 21 11.233 0.085 -1.470 1.00 62.02 H new ATOM 432 N PHE A 22 9.796 -0.742 -7.221 1.00 70.01 N ATOM 433 CA PHE A 22 9.681 -1.821 -8.195 1.00 14.22 C ATOM 434 C PHE A 22 9.740 -1.277 -9.619 1.00 3.41 C ATOM 435 O PHE A 22 9.014 -1.733 -10.502 1.00 34.40 O ATOM 436 CB PHE A 22 8.374 -2.588 -7.985 1.00 32.24 C ATOM 437 CG PHE A 22 8.392 -3.482 -6.778 1.00 31.30 C ATOM 438 CD1 PHE A 22 9.054 -4.699 -6.811 1.00 24.33 C ATOM 439 CD2 PHE A 22 7.746 -3.107 -5.611 1.00 5.10 C ATOM 440 CE1 PHE A 22 9.071 -5.524 -5.702 1.00 62.32 C ATOM 441 CE2 PHE A 22 7.760 -3.927 -4.499 1.00 60.32 C ATOM 442 CZ PHE A 22 8.424 -5.138 -4.545 1.00 23.11 C ATOM 0 H PHE A 22 8.922 -0.253 -7.027 1.00 70.01 H new ATOM 0 HA PHE A 22 10.521 -2.500 -8.049 1.00 14.22 H new ATOM 0 HB2 PHE A 22 7.555 -1.875 -7.887 1.00 32.24 H new ATOM 0 HB3 PHE A 22 8.169 -3.190 -8.870 1.00 32.24 H new ATOM 0 HD1 PHE A 22 9.562 -5.006 -7.713 1.00 24.33 H new ATOM 0 HD2 PHE A 22 7.225 -2.162 -5.570 1.00 5.10 H new ATOM 0 HE1 PHE A 22 9.590 -6.470 -5.741 1.00 62.32 H new ATOM 0 HE2 PHE A 22 7.253 -3.622 -3.596 1.00 60.32 H new ATOM 0 HZ PHE A 22 8.437 -5.781 -3.678 1.00 23.11 H new