USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=1 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+ 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 -9.364 -4.067 14.634 1.00 21.24 N ATOM 24 CA ARG A 2 -10.176 -3.058 13.965 1.00 21.44 C ATOM 25 C ARG A 2 -9.396 -2.396 12.833 1.00 34.32 C ATOM 26 O ARG A 2 -9.973 -1.980 11.828 1.00 11.25 O ATOM 27 CB ARG A 2 -10.640 -1.999 14.967 1.00 21.31 C ATOM 28 CG ARG A 2 -12.001 -2.293 15.577 1.00 2.35 C ATOM 29 CD ARG A 2 -13.125 -2.006 14.595 1.00 40.42 C ATOM 30 NE ARG A 2 -13.930 -0.858 15.003 1.00 34.10 N ATOM 31 CZ ARG A 2 -15.009 -0.445 14.348 1.00 55.04 C ATOM 32 NH1 ARG A 2 -15.410 -1.085 13.257 1.00 14.13 N ATOM 33 NH2 ARG A 2 -15.689 0.608 14.782 1.00 73.23 N ATOM 0 HA ARG A 2 -11.049 -3.553 13.540 1.00 21.44 H new ATOM 0 HB2 ARG A 2 -9.903 -1.919 15.766 1.00 21.31 H new ATOM 0 HB3 ARG A 2 -10.676 -1.030 14.469 1.00 21.31 H new ATOM 0 HG2 ARG A 2 -12.044 -3.337 15.886 1.00 2.35 H new ATOM 0 HG3 ARG A 2 -12.137 -1.689 16.474 1.00 2.35 H new ATOM 0 HD2 ARG A 2 -12.704 -1.820 13.607 1.00 40.42 H new ATOM 0 HD3 ARG A 2 -13.764 -2.885 14.509 1.00 40.42 H new ATOM 0 HE ARG A 2 -13.648 -0.344 15.838 1.00 34.10 H new ATOM 0 HH11 ARG A 2 -14.889 -1.895 12.921 1.00 14.13 H new ATOM 0 HH12 ARG A 2 -16.239 -0.767 12.755 1.00 14.13 H new ATOM 0 HH21 ARG A 2 -15.383 1.102 15.620 1.00 73.23 H new ATOM 0 HH22 ARG A 2 -16.517 0.923 14.277 1.00 73.23 H new ATOM 47 N PHE A 3 -8.082 -2.303 13.002 1.00 24.25 N ATOM 48 CA PHE A 3 -7.222 -1.691 11.996 1.00 15.32 C ATOM 49 C PHE A 3 -7.164 -2.548 10.736 1.00 72.34 C ATOM 50 O PHE A 3 -6.854 -2.057 9.649 1.00 35.41 O ATOM 51 CB PHE A 3 -5.813 -1.487 12.554 1.00 64.32 C ATOM 52 CG PHE A 3 -5.027 -2.762 12.678 1.00 12.42 C ATOM 53 CD1 PHE A 3 -4.274 -3.233 11.615 1.00 1.10 C ATOM 54 CD2 PHE A 3 -5.043 -3.489 13.857 1.00 54.01 C ATOM 55 CE1 PHE A 3 -3.550 -4.406 11.725 1.00 10.35 C ATOM 56 CE2 PHE A 3 -4.321 -4.661 13.974 1.00 61.31 C ATOM 57 CZ PHE A 3 -3.574 -5.121 12.906 1.00 21.23 C ATOM 0 H PHE A 3 -7.589 -2.644 13.827 1.00 24.25 H new ATOM 0 HA PHE A 3 -7.645 -0.721 11.735 1.00 15.32 H new ATOM 0 HB2 PHE A 3 -5.271 -0.797 11.907 1.00 64.32 H new ATOM 0 HB3 PHE A 3 -5.884 -1.016 13.535 1.00 64.32 H new ATOM 0 HD1 PHE A 3 -4.252 -2.677 10.689 1.00 1.10 H new ATOM 0 HD2 PHE A 3 -5.627 -3.136 14.694 1.00 54.01 H new ATOM 0 HE1 PHE A 3 -2.967 -4.762 10.889 1.00 10.35 H new ATOM 0 HE2 PHE A 3 -4.340 -5.217 14.899 1.00 61.31 H new ATOM 0 HZ PHE A 3 -3.010 -6.038 12.995 1.00 21.23 H new ATOM 67 N LYS A 4 -7.463 -3.834 10.888 1.00 23.22 N ATOM 68 CA LYS A 4 -7.446 -4.763 9.764 1.00 52.52 C ATOM 69 C LYS A 4 -8.278 -4.228 8.603 1.00 5.34 C ATOM 70 O LYS A 4 -7.828 -4.216 7.457 1.00 73.21 O ATOM 71 CB LYS A 4 -7.977 -6.131 10.198 1.00 55.02 C ATOM 72 CG LYS A 4 -6.920 -7.221 10.204 1.00 74.24 C ATOM 73 CD LYS A 4 -7.503 -8.566 9.806 1.00 35.21 C ATOM 74 CE LYS A 4 -6.527 -9.370 8.962 1.00 3.10 C ATOM 75 NZ LYS A 4 -6.558 -10.819 9.305 1.00 12.51 N ATOM 0 H LYS A 4 -7.720 -4.257 11.780 1.00 23.22 H new ATOM 0 HA LYS A 4 -6.414 -4.870 9.429 1.00 52.52 H new ATOM 0 HB2 LYS A 4 -8.404 -6.045 11.197 1.00 55.02 H new ATOM 0 HB3 LYS A 4 -8.786 -6.426 9.530 1.00 55.02 H new ATOM 0 HG2 LYS A 4 -6.117 -6.954 9.517 1.00 74.24 H new ATOM 0 HG3 LYS A 4 -6.478 -7.295 11.198 1.00 74.24 H new ATOM 0 HD2 LYS A 4 -7.762 -9.131 10.702 1.00 35.21 H new ATOM 0 HD3 LYS A 4 -8.427 -8.412 9.248 1.00 35.21 H new ATOM 0 HE2 LYS A 4 -6.768 -9.242 7.907 1.00 3.10 H new ATOM 0 HE3 LYS A 4 -5.518 -8.984 9.107 1.00 3.10 H new ATOM 0 HZ1 LYS A 4 -5.879 -11.332 8.707 1.00 12.51 H new ATOM 0 HZ2 LYS A 4 -6.303 -10.944 10.305 1.00 12.51 H new ATOM 0 HZ3 LYS A 4 -7.514 -11.194 9.142 1.00 12.51 H new ATOM 89 N LYS A 5 -9.493 -3.783 8.908 1.00 42.44 N ATOM 90 CA LYS A 5 -10.387 -3.242 7.890 1.00 60.21 C ATOM 91 C LYS A 5 -9.757 -2.040 7.194 1.00 23.13 C ATOM 92 O LYS A 5 -10.081 -1.734 6.047 1.00 32.05 O ATOM 93 CB LYS A 5 -11.723 -2.839 8.519 1.00 61.35 C ATOM 94 CG LYS A 5 -12.699 -3.993 8.664 1.00 75.35 C ATOM 95 CD LYS A 5 -12.559 -4.676 10.015 1.00 52.04 C ATOM 96 CE LYS A 5 -13.864 -5.326 10.448 1.00 34.21 C ATOM 97 NZ LYS A 5 -14.294 -4.861 11.795 1.00 12.54 N ATOM 0 H LYS A 5 -9.881 -3.786 9.851 1.00 42.44 H new ATOM 0 HA LYS A 5 -10.562 -4.019 7.145 1.00 60.21 H new ATOM 0 HB2 LYS A 5 -11.536 -2.406 9.502 1.00 61.35 H new ATOM 0 HB3 LYS A 5 -12.182 -2.060 7.910 1.00 61.35 H new ATOM 0 HG2 LYS A 5 -13.718 -3.626 8.545 1.00 75.35 H new ATOM 0 HG3 LYS A 5 -12.527 -4.718 7.869 1.00 75.35 H new ATOM 0 HD2 LYS A 5 -11.775 -5.431 9.963 1.00 52.04 H new ATOM 0 HD3 LYS A 5 -12.249 -3.946 10.763 1.00 52.04 H new ATOM 0 HE2 LYS A 5 -14.642 -5.099 9.720 1.00 34.21 H new ATOM 0 HE3 LYS A 5 -13.744 -6.409 10.459 1.00 34.21 H new ATOM 0 HZ1 LYS A 5 -15.187 -5.327 12.054 1.00 12.54 H new ATOM 0 HZ2 LYS A 5 -13.563 -5.100 12.495 1.00 12.54 H new ATOM 0 HZ3 LYS A 5 -14.433 -3.830 11.778 1.00 12.54 H new ATOM 111 N PHE A 6 -8.853 -1.363 7.895 1.00 32.23 N ATOM 112 CA PHE A 6 -8.178 -0.194 7.345 1.00 65.12 C ATOM 113 C PHE A 6 -6.991 -0.609 6.480 1.00 73.31 C ATOM 114 O PHE A 6 -6.593 0.113 5.566 1.00 64.33 O ATOM 115 CB PHE A 6 -7.704 0.726 8.472 1.00 21.32 C ATOM 116 CG PHE A 6 -6.962 1.938 7.986 1.00 74.34 C ATOM 117 CD1 PHE A 6 -7.469 2.706 6.950 1.00 44.12 C ATOM 118 CD2 PHE A 6 -5.759 2.309 8.563 1.00 4.03 C ATOM 119 CE1 PHE A 6 -6.790 3.822 6.499 1.00 0.25 C ATOM 120 CE2 PHE A 6 -5.075 3.425 8.117 1.00 74.23 C ATOM 121 CZ PHE A 6 -5.591 4.182 7.083 1.00 72.20 C ATOM 0 H PHE A 6 -8.571 -1.604 8.845 1.00 32.23 H new ATOM 0 HA PHE A 6 -8.890 0.345 6.721 1.00 65.12 H new ATOM 0 HB2 PHE A 6 -8.567 1.048 9.054 1.00 21.32 H new ATOM 0 HB3 PHE A 6 -7.059 0.161 9.144 1.00 21.32 H new ATOM 0 HD1 PHE A 6 -8.406 2.429 6.490 1.00 44.12 H new ATOM 0 HD2 PHE A 6 -5.350 1.720 9.371 1.00 4.03 H new ATOM 0 HE1 PHE A 6 -7.196 4.412 5.691 1.00 0.25 H new ATOM 0 HE2 PHE A 6 -4.138 3.704 8.577 1.00 74.23 H new ATOM 0 HZ PHE A 6 -5.058 5.053 6.732 1.00 72.20 H new ATOM 131 N PHE A 7 -6.431 -1.778 6.775 1.00 41.20 N ATOM 132 CA PHE A 7 -5.289 -2.290 6.026 1.00 13.23 C ATOM 133 C PHE A 7 -5.558 -2.243 4.525 1.00 13.41 C ATOM 134 O PHE A 7 -4.736 -1.754 3.750 1.00 72.13 O ATOM 135 CB PHE A 7 -4.974 -3.724 6.455 1.00 42.34 C ATOM 136 CG PHE A 7 -3.746 -4.289 5.798 1.00 72.34 C ATOM 137 CD1 PHE A 7 -2.579 -3.546 5.725 1.00 10.24 C ATOM 138 CD2 PHE A 7 -3.760 -5.563 5.254 1.00 43.21 C ATOM 139 CE1 PHE A 7 -1.448 -4.063 5.122 1.00 2.13 C ATOM 140 CE2 PHE A 7 -2.631 -6.086 4.650 1.00 15.33 C ATOM 141 CZ PHE A 7 -1.475 -5.334 4.583 1.00 31.13 C ATOM 0 H PHE A 7 -6.750 -2.388 7.527 1.00 41.20 H new ATOM 0 HA PHE A 7 -4.429 -1.656 6.243 1.00 13.23 H new ATOM 0 HB2 PHE A 7 -4.843 -3.751 7.537 1.00 42.34 H new ATOM 0 HB3 PHE A 7 -5.827 -4.361 6.221 1.00 42.34 H new ATOM 0 HD1 PHE A 7 -2.553 -2.551 6.144 1.00 10.24 H new ATOM 0 HD2 PHE A 7 -4.662 -6.154 5.302 1.00 43.21 H new ATOM 0 HE1 PHE A 7 -0.544 -3.474 5.072 1.00 2.13 H new ATOM 0 HE2 PHE A 7 -2.654 -7.081 4.231 1.00 15.33 H new ATOM 0 HZ PHE A 7 -0.593 -5.739 4.110 1.00 31.13 H new ATOM 151 N LYS A 8 -6.717 -2.754 4.122 1.00 65.24 N ATOM 152 CA LYS A 8 -7.097 -2.771 2.714 1.00 43.11 C ATOM 153 C LYS A 8 -7.177 -1.354 2.155 1.00 53.02 C ATOM 154 O LYS A 8 -6.888 -1.120 0.982 1.00 41.22 O ATOM 155 CB LYS A 8 -8.442 -3.478 2.536 1.00 1.20 C ATOM 156 CG LYS A 8 -8.317 -4.973 2.299 1.00 72.04 C ATOM 157 CD LYS A 8 -7.844 -5.698 3.548 1.00 52.30 C ATOM 158 CE LYS A 8 -8.566 -7.024 3.730 1.00 70.22 C ATOM 159 NZ LYS A 8 -8.427 -7.546 5.118 1.00 1.13 N ATOM 0 H LYS A 8 -7.409 -3.162 4.751 1.00 65.24 H new ATOM 0 HA LYS A 8 -6.331 -3.317 2.163 1.00 43.11 H new ATOM 0 HB2 LYS A 8 -9.052 -3.309 3.423 1.00 1.20 H new ATOM 0 HB3 LYS A 8 -8.971 -3.028 1.696 1.00 1.20 H new ATOM 0 HG2 LYS A 8 -9.281 -5.375 1.987 1.00 72.04 H new ATOM 0 HG3 LYS A 8 -7.617 -5.156 1.484 1.00 72.04 H new ATOM 0 HD2 LYS A 8 -6.770 -5.873 3.484 1.00 52.30 H new ATOM 0 HD3 LYS A 8 -8.012 -5.068 4.421 1.00 52.30 H new ATOM 0 HE2 LYS A 8 -9.623 -6.897 3.494 1.00 70.22 H new ATOM 0 HE3 LYS A 8 -8.167 -7.754 3.026 1.00 70.22 H new ATOM 0 HZ1 LYS A 8 -8.933 -8.451 5.201 1.00 1.13 H new ATOM 0 HZ2 LYS A 8 -7.420 -7.691 5.335 1.00 1.13 H new ATOM 0 HZ3 LYS A 8 -8.831 -6.861 5.789 1.00 1.13 H new ATOM 173 N LYS A 9 -7.572 -0.410 3.003 1.00 24.02 N ATOM 174 CA LYS A 9 -7.688 0.985 2.596 1.00 51.34 C ATOM 175 C LYS A 9 -6.313 1.596 2.349 1.00 52.10 C ATOM 176 O LYS A 9 -6.135 2.400 1.433 1.00 4.12 O ATOM 177 CB LYS A 9 -8.431 1.790 3.665 1.00 31.05 C ATOM 178 CG LYS A 9 -8.596 3.259 3.316 1.00 3.12 C ATOM 179 CD LYS A 9 -9.786 3.872 4.034 1.00 54.24 C ATOM 180 CE LYS A 9 -9.442 5.233 4.620 1.00 33.43 C ATOM 181 NZ LYS A 9 -10.623 6.141 4.646 1.00 22.10 N ATOM 0 H LYS A 9 -7.817 -0.586 3.977 1.00 24.02 H new ATOM 0 HA LYS A 9 -8.254 1.020 1.665 1.00 51.34 H new ATOM 0 HB2 LYS A 9 -9.416 1.349 3.820 1.00 31.05 H new ATOM 0 HB3 LYS A 9 -7.893 1.708 4.609 1.00 31.05 H new ATOM 0 HG2 LYS A 9 -7.689 3.802 3.584 1.00 3.12 H new ATOM 0 HG3 LYS A 9 -8.725 3.366 2.239 1.00 3.12 H new ATOM 0 HD2 LYS A 9 -10.619 3.974 3.338 1.00 54.24 H new ATOM 0 HD3 LYS A 9 -10.115 3.204 4.830 1.00 54.24 H new ATOM 0 HE2 LYS A 9 -9.059 5.106 5.633 1.00 33.43 H new ATOM 0 HE3 LYS A 9 -8.645 5.690 4.033 1.00 33.43 H new ATOM 0 HZ1 LYS A 9 -10.347 7.058 5.052 1.00 22.10 H new ATOM 0 HZ2 LYS A 9 -10.973 6.283 3.677 1.00 22.10 H new ATOM 0 HZ3 LYS A 9 -11.374 5.717 5.227 1.00 22.10 H new ATOM 195 N VAL A 10 -5.342 1.209 3.170 1.00 14.40 N ATOM 196 CA VAL A 10 -3.982 1.718 3.039 1.00 23.43 C ATOM 197 C VAL A 10 -3.235 1.007 1.916 1.00 72.50 C ATOM 198 O VAL A 10 -2.330 1.572 1.302 1.00 24.32 O ATOM 199 CB VAL A 10 -3.191 1.552 4.351 1.00 72.13 C ATOM 200 CG1 VAL A 10 -1.985 2.478 4.368 1.00 63.14 C ATOM 201 CG2 VAL A 10 -4.090 1.813 5.550 1.00 34.14 C ATOM 0 H VAL A 10 -5.472 0.545 3.933 1.00 14.40 H new ATOM 0 HA VAL A 10 -4.063 2.779 2.804 1.00 23.43 H new ATOM 0 HB VAL A 10 -2.831 0.525 4.411 1.00 72.13 H new ATOM 0 HG11 VAL A 10 -1.439 2.347 5.302 1.00 63.14 H new ATOM 0 HG12 VAL A 10 -1.331 2.240 3.529 1.00 63.14 H new ATOM 0 HG13 VAL A 10 -2.319 3.512 4.285 1.00 63.14 H new ATOM 0 HG21 VAL A 10 -3.516 1.692 6.469 1.00 34.14 H new ATOM 0 HG22 VAL A 10 -4.480 2.829 5.498 1.00 34.14 H new ATOM 0 HG23 VAL A 10 -4.919 1.105 5.544 1.00 34.14 H new ATOM 211 N LYS A 11 -3.623 -0.237 1.651 1.00 45.20 N ATOM 212 CA LYS A 11 -2.992 -1.027 0.600 1.00 41.21 C ATOM 213 C LYS A 11 -2.944 -0.248 -0.711 1.00 74.13 C ATOM 214 O LYS A 11 -2.031 -0.425 -1.518 1.00 45.32 O ATOM 215 CB LYS A 11 -3.749 -2.341 0.398 1.00 42.14 C ATOM 216 CG LYS A 11 -3.533 -3.345 1.516 1.00 32.42 C ATOM 217 CD LYS A 11 -2.482 -4.378 1.144 1.00 40.12 C ATOM 218 CE LYS A 11 -3.011 -5.366 0.117 1.00 63.41 C ATOM 219 NZ LYS A 11 -3.134 -6.739 0.680 1.00 0.11 N ATOM 0 H LYS A 11 -4.371 -0.719 2.150 1.00 45.20 H new ATOM 0 HA LYS A 11 -1.970 -1.248 0.909 1.00 41.21 H new ATOM 0 HB2 LYS A 11 -4.815 -2.127 0.314 1.00 42.14 H new ATOM 0 HB3 LYS A 11 -3.438 -2.788 -0.546 1.00 42.14 H new ATOM 0 HG2 LYS A 11 -3.225 -2.822 2.421 1.00 32.42 H new ATOM 0 HG3 LYS A 11 -4.474 -3.847 1.742 1.00 32.42 H new ATOM 0 HD2 LYS A 11 -1.601 -3.875 0.746 1.00 40.12 H new ATOM 0 HD3 LYS A 11 -2.166 -4.915 2.038 1.00 40.12 H new ATOM 0 HE2 LYS A 11 -3.985 -5.032 -0.241 1.00 63.41 H new ATOM 0 HE3 LYS A 11 -2.344 -5.385 -0.745 1.00 63.41 H new ATOM 0 HZ1 LYS A 11 -3.498 -7.383 -0.051 1.00 0.11 H new ATOM 0 HZ2 LYS A 11 -2.200 -7.069 0.998 1.00 0.11 H new ATOM 0 HZ3 LYS A 11 -3.790 -6.726 1.487 1.00 0.11 H new ATOM 233 N LYS A 12 -3.934 0.614 -0.919 1.00 35.14 N ATOM 234 CA LYS A 12 -4.005 1.422 -2.131 1.00 30.24 C ATOM 235 C LYS A 12 -2.926 2.500 -2.129 1.00 14.13 C ATOM 236 O LYS A 12 -2.159 2.625 -3.083 1.00 63.12 O ATOM 237 CB LYS A 12 -5.386 2.067 -2.258 1.00 41.02 C ATOM 238 CG LYS A 12 -6.401 1.196 -2.979 1.00 1.34 C ATOM 239 CD LYS A 12 -6.383 1.444 -4.478 1.00 60.14 C ATOM 240 CE LYS A 12 -7.620 2.203 -4.932 1.00 61.31 C ATOM 241 NZ LYS A 12 -7.974 1.891 -6.345 1.00 51.12 N ATOM 0 H LYS A 12 -4.699 0.771 -0.263 1.00 35.14 H new ATOM 0 HA LYS A 12 -3.838 0.767 -2.986 1.00 30.24 H new ATOM 0 HB2 LYS A 12 -5.762 2.299 -1.262 1.00 41.02 H new ATOM 0 HB3 LYS A 12 -5.288 3.013 -2.791 1.00 41.02 H new ATOM 0 HG2 LYS A 12 -6.187 0.146 -2.780 1.00 1.34 H new ATOM 0 HG3 LYS A 12 -7.398 1.398 -2.588 1.00 1.34 H new ATOM 0 HD2 LYS A 12 -5.490 2.010 -4.744 1.00 60.14 H new ATOM 0 HD3 LYS A 12 -6.325 0.491 -5.005 1.00 60.14 H new ATOM 0 HE2 LYS A 12 -8.459 1.951 -4.283 1.00 61.31 H new ATOM 0 HE3 LYS A 12 -7.447 3.274 -4.829 1.00 61.31 H new ATOM 0 HZ1 LYS A 12 -8.822 2.428 -6.617 1.00 51.12 H new ATOM 0 HZ2 LYS A 12 -7.183 2.154 -6.967 1.00 51.12 H new ATOM 0 HZ3 LYS A 12 -8.164 0.873 -6.439 1.00 51.12 H new ATOM 255 N SER A 13 -2.873 3.277 -1.051 1.00 73.24 N ATOM 256 CA SER A 13 -1.890 4.345 -0.927 1.00 0.42 C ATOM 257 C SER A 13 -0.477 3.777 -0.836 1.00 4.20 C ATOM 258 O SER A 13 0.403 4.141 -1.617 1.00 22.12 O ATOM 259 CB SER A 13 -2.188 5.201 0.306 1.00 31.45 C ATOM 260 OG SER A 13 -3.169 6.182 0.022 1.00 74.13 O ATOM 0 H SER A 13 -3.500 3.186 -0.252 1.00 73.24 H new ATOM 0 HA SER A 13 -1.955 4.969 -1.818 1.00 0.42 H new ATOM 0 HB2 SER A 13 -2.532 4.563 1.120 1.00 31.45 H new ATOM 0 HB3 SER A 13 -1.273 5.686 0.646 1.00 31.45 H new ATOM 0 HG SER A 13 -3.342 6.714 0.827 1.00 74.13 H new ATOM 266 N VAL A 14 -0.267 2.881 0.123 1.00 1.23 N ATOM 267 CA VAL A 14 1.038 2.260 0.317 1.00 30.24 C ATOM 268 C VAL A 14 1.544 1.629 -0.975 1.00 0.12 C ATOM 269 O VAL A 14 2.744 1.626 -1.250 1.00 3.25 O ATOM 270 CB VAL A 14 0.989 1.182 1.416 1.00 32.41 C ATOM 271 CG1 VAL A 14 2.289 0.395 1.452 1.00 44.35 C ATOM 272 CG2 VAL A 14 0.702 1.814 2.770 1.00 51.54 C ATOM 0 H VAL A 14 -0.984 2.569 0.778 1.00 1.23 H new ATOM 0 HA VAL A 14 1.722 3.051 0.624 1.00 30.24 H new ATOM 0 HB VAL A 14 0.180 0.490 1.184 1.00 32.41 H new ATOM 0 HG11 VAL A 14 2.235 -0.362 2.235 1.00 44.35 H new ATOM 0 HG12 VAL A 14 2.447 -0.090 0.489 1.00 44.35 H new ATOM 0 HG13 VAL A 14 3.118 1.072 1.658 1.00 44.35 H new ATOM 0 HG21 VAL A 14 0.671 1.038 3.535 1.00 51.54 H new ATOM 0 HG22 VAL A 14 1.488 2.530 3.011 1.00 51.54 H new ATOM 0 HG23 VAL A 14 -0.259 2.328 2.735 1.00 51.54 H new ATOM 282 N LYS A 15 0.620 1.097 -1.769 1.00 3.23 N ATOM 283 CA LYS A 15 0.971 0.465 -3.034 1.00 71.12 C ATOM 284 C LYS A 15 1.843 1.387 -3.880 1.00 30.23 C ATOM 285 O LYS A 15 2.825 0.950 -4.483 1.00 33.44 O ATOM 286 CB LYS A 15 -0.295 0.090 -3.809 1.00 11.23 C ATOM 287 CG LYS A 15 -0.581 -1.401 -3.824 1.00 62.13 C ATOM 288 CD LYS A 15 -1.935 -1.703 -4.443 1.00 72.40 C ATOM 289 CE LYS A 15 -1.874 -1.670 -5.963 1.00 2.32 C ATOM 290 NZ LYS A 15 -2.654 -2.781 -6.574 1.00 33.15 N ATOM 0 H LYS A 15 -0.378 1.092 -1.558 1.00 3.23 H new ATOM 0 HA LYS A 15 1.537 -0.440 -2.814 1.00 71.12 H new ATOM 0 HB2 LYS A 15 -1.147 0.610 -3.370 1.00 11.23 H new ATOM 0 HB3 LYS A 15 -0.200 0.443 -4.836 1.00 11.23 H new ATOM 0 HG2 LYS A 15 0.199 -1.916 -4.384 1.00 62.13 H new ATOM 0 HG3 LYS A 15 -0.551 -1.788 -2.806 1.00 62.13 H new ATOM 0 HD2 LYS A 15 -2.276 -2.684 -4.113 1.00 72.40 H new ATOM 0 HD3 LYS A 15 -2.667 -0.976 -4.091 1.00 72.40 H new ATOM 0 HE2 LYS A 15 -2.260 -0.716 -6.321 1.00 2.32 H new ATOM 0 HE3 LYS A 15 -0.835 -1.735 -6.286 1.00 2.32 H new ATOM 0 HZ1 LYS A 15 -2.587 -2.723 -7.610 1.00 33.15 H new ATOM 0 HZ2 LYS A 15 -2.270 -3.693 -6.253 1.00 33.15 H new ATOM 0 HZ3 LYS A 15 -3.651 -2.705 -6.287 1.00 33.15 H new ATOM 304 N LYS A 16 1.482 2.664 -3.920 1.00 33.13 N ATOM 305 CA LYS A 16 2.232 3.649 -4.689 1.00 11.11 C ATOM 306 C LYS A 16 3.665 3.763 -4.177 1.00 15.24 C ATOM 307 O LYS A 16 4.594 3.993 -4.950 1.00 13.40 O ATOM 308 CB LYS A 16 1.544 5.014 -4.618 1.00 34.12 C ATOM 309 CG LYS A 16 0.358 5.147 -5.556 1.00 52.25 C ATOM 310 CD LYS A 16 0.413 6.445 -6.344 1.00 72.45 C ATOM 311 CE LYS A 16 -0.819 6.618 -7.220 1.00 61.23 C ATOM 312 NZ LYS A 16 -0.536 7.458 -8.417 1.00 21.00 N ATOM 0 H LYS A 16 0.673 3.042 -3.428 1.00 33.13 H new ATOM 0 HA LYS A 16 2.261 3.317 -5.727 1.00 11.11 H new ATOM 0 HB2 LYS A 16 1.209 5.190 -3.596 1.00 34.12 H new ATOM 0 HB3 LYS A 16 2.272 5.791 -4.853 1.00 34.12 H new ATOM 0 HG2 LYS A 16 0.341 4.303 -6.245 1.00 52.25 H new ATOM 0 HG3 LYS A 16 -0.568 5.108 -4.982 1.00 52.25 H new ATOM 0 HD2 LYS A 16 0.493 7.287 -5.656 1.00 72.45 H new ATOM 0 HD3 LYS A 16 1.308 6.456 -6.966 1.00 72.45 H new ATOM 0 HE2 LYS A 16 -1.177 5.640 -7.540 1.00 61.23 H new ATOM 0 HE3 LYS A 16 -1.618 7.075 -6.636 1.00 61.23 H new ATOM 0 HZ1 LYS A 16 -1.400 7.552 -8.988 1.00 21.00 H new ATOM 0 HZ2 LYS A 16 -0.218 8.400 -8.113 1.00 21.00 H new ATOM 0 HZ3 LYS A 16 0.209 7.009 -8.988 1.00 21.00 H new ATOM 326 N ARG A 17 3.835 3.598 -2.869 1.00 53.03 N ATOM 327 CA ARG A 17 5.154 3.682 -2.255 1.00 24.03 C ATOM 328 C ARG A 17 6.078 2.597 -2.800 1.00 21.12 C ATOM 329 O ARG A 17 7.249 2.850 -3.089 1.00 13.12 O ATOM 330 CB ARG A 17 5.041 3.554 -0.734 1.00 65.10 C ATOM 331 CG ARG A 17 4.064 4.537 -0.111 1.00 22.00 C ATOM 332 CD ARG A 17 4.603 5.959 -0.150 1.00 74.25 C ATOM 333 NE ARG A 17 3.687 6.909 0.474 1.00 21.54 N ATOM 334 CZ ARG A 17 3.922 8.214 0.553 1.00 24.03 C ATOM 335 NH1 ARG A 17 5.039 8.721 0.048 1.00 13.12 N ATOM 336 NH2 ARG A 17 3.041 9.015 1.138 1.00 72.40 N ATOM 0 H ARG A 17 3.076 3.406 -2.215 1.00 53.03 H new ATOM 0 HA ARG A 17 5.580 4.655 -2.501 1.00 24.03 H new ATOM 0 HB2 ARG A 17 4.730 2.539 -0.485 1.00 65.10 H new ATOM 0 HB3 ARG A 17 6.026 3.703 -0.291 1.00 65.10 H new ATOM 0 HG2 ARG A 17 3.113 4.493 -0.642 1.00 22.00 H new ATOM 0 HG3 ARG A 17 3.866 4.250 0.922 1.00 22.00 H new ATOM 0 HD2 ARG A 17 5.566 5.996 0.360 1.00 74.25 H new ATOM 0 HD3 ARG A 17 4.779 6.252 -1.185 1.00 74.25 H new ATOM 0 HE ARG A 17 2.818 6.551 0.871 1.00 21.54 H new ATOM 0 HH11 ARG A 17 5.719 8.108 -0.402 1.00 13.12 H new ATOM 0 HH12 ARG A 17 5.218 9.723 0.110 1.00 13.12 H new ATOM 0 HH21 ARG A 17 2.181 8.629 1.528 1.00 72.40 H new ATOM 0 HH22 ARG A 17 3.223 10.017 1.198 1.00 72.40 H new ATOM 350 N LEU A 18 5.545 1.387 -2.937 1.00 2.32 N ATOM 351 CA LEU A 18 6.322 0.263 -3.447 1.00 75.12 C ATOM 352 C LEU A 18 6.610 0.431 -4.935 1.00 20.12 C ATOM 353 O LEU A 18 7.585 -0.112 -5.455 1.00 4.30 O ATOM 354 CB LEU A 18 5.574 -1.050 -3.205 1.00 3.23 C ATOM 355 CG LEU A 18 5.727 -1.662 -1.812 1.00 62.23 C ATOM 356 CD1 LEU A 18 4.387 -2.169 -1.303 1.00 31.41 C ATOM 357 CD2 LEU A 18 6.752 -2.786 -1.833 1.00 51.21 C ATOM 0 H LEU A 18 4.579 1.160 -2.702 1.00 2.32 H new ATOM 0 HA LEU A 18 7.272 0.237 -2.913 1.00 75.12 H new ATOM 0 HB2 LEU A 18 4.513 -0.881 -3.391 1.00 3.23 H new ATOM 0 HB3 LEU A 18 5.914 -1.780 -3.940 1.00 3.23 H new ATOM 0 HG LEU A 18 6.082 -0.887 -1.132 1.00 62.23 H new ATOM 0 HD11 LEU A 18 4.515 -2.601 -0.311 1.00 31.41 H new ATOM 0 HD12 LEU A 18 3.681 -1.340 -1.250 1.00 31.41 H new ATOM 0 HD13 LEU A 18 4.003 -2.929 -1.983 1.00 31.41 H new ATOM 0 HD21 LEU A 18 6.848 -3.210 -0.833 1.00 51.21 H new ATOM 0 HD22 LEU A 18 6.427 -3.562 -2.526 1.00 51.21 H new ATOM 0 HD23 LEU A 18 7.717 -2.393 -2.154 1.00 51.21 H new ATOM 369 N LYS A 19 5.756 1.186 -5.617 1.00 34.04 N ATOM 370 CA LYS A 19 5.919 1.430 -7.044 1.00 70.24 C ATOM 371 C LYS A 19 7.327 1.928 -7.354 1.00 54.11 C ATOM 372 O LYS A 19 7.860 1.680 -8.436 1.00 45.20 O ATOM 373 CB LYS A 19 4.887 2.450 -7.530 1.00 52.42 C ATOM 374 CG LYS A 19 4.830 2.585 -9.042 1.00 3.31 C ATOM 375 CD LYS A 19 3.505 2.089 -9.597 1.00 24.01 C ATOM 376 CE LYS A 19 3.358 2.426 -11.073 1.00 31.41 C ATOM 377 NZ LYS A 19 2.039 3.050 -11.370 1.00 34.11 N ATOM 0 H LYS A 19 4.942 1.640 -5.203 1.00 34.04 H new ATOM 0 HA LYS A 19 5.763 0.487 -7.568 1.00 70.24 H new ATOM 0 HB2 LYS A 19 3.902 2.162 -7.162 1.00 52.42 H new ATOM 0 HB3 LYS A 19 5.117 3.423 -7.095 1.00 52.42 H new ATOM 0 HG2 LYS A 19 4.974 3.629 -9.321 1.00 3.31 H new ATOM 0 HG3 LYS A 19 5.647 2.020 -9.490 1.00 3.31 H new ATOM 0 HD2 LYS A 19 3.433 1.010 -9.460 1.00 24.01 H new ATOM 0 HD3 LYS A 19 2.684 2.537 -9.037 1.00 24.01 H new ATOM 0 HE2 LYS A 19 4.157 3.105 -11.372 1.00 31.41 H new ATOM 0 HE3 LYS A 19 3.472 1.519 -11.666 1.00 31.41 H new ATOM 0 HZ1 LYS A 19 1.977 3.265 -12.386 1.00 34.11 H new ATOM 0 HZ2 LYS A 19 1.277 2.392 -11.108 1.00 34.11 H new ATOM 0 HZ3 LYS A 19 1.940 3.929 -10.824 1.00 34.11 H new ATOM 391 N LYS A 20 7.924 2.630 -6.398 1.00 43.41 N ATOM 392 CA LYS A 20 9.272 3.161 -6.567 1.00 24.25 C ATOM 393 C LYS A 20 10.317 2.066 -6.375 1.00 35.23 C ATOM 394 O LYS A 20 11.354 2.063 -7.038 1.00 75.53 O ATOM 395 CB LYS A 20 9.522 4.299 -5.574 1.00 33.44 C ATOM 396 CG LYS A 20 8.949 5.632 -6.020 1.00 12.33 C ATOM 397 CD LYS A 20 9.997 6.732 -5.980 1.00 64.41 C ATOM 398 CE LYS A 20 9.362 8.111 -6.066 1.00 2.45 C ATOM 399 NZ LYS A 20 9.615 8.758 -7.383 1.00 13.14 N ATOM 0 H LYS A 20 7.496 2.845 -5.497 1.00 43.41 H new ATOM 0 HA LYS A 20 9.359 3.547 -7.583 1.00 24.25 H new ATOM 0 HB2 LYS A 20 9.089 4.031 -4.610 1.00 33.44 H new ATOM 0 HB3 LYS A 20 10.596 4.407 -5.421 1.00 33.44 H new ATOM 0 HG2 LYS A 20 8.556 5.539 -7.032 1.00 12.33 H new ATOM 0 HG3 LYS A 20 8.112 5.903 -5.377 1.00 12.33 H new ATOM 0 HD2 LYS A 20 10.574 6.653 -5.059 1.00 64.41 H new ATOM 0 HD3 LYS A 20 10.696 6.600 -6.806 1.00 64.41 H new ATOM 0 HE2 LYS A 20 8.287 8.027 -5.904 1.00 2.45 H new ATOM 0 HE3 LYS A 20 9.756 8.742 -5.270 1.00 2.45 H new ATOM 0 HZ1 LYS A 20 9.166 9.696 -7.401 1.00 13.14 H new ATOM 0 HZ2 LYS A 20 10.640 8.862 -7.528 1.00 13.14 H new ATOM 0 HZ3 LYS A 20 9.217 8.169 -8.142 1.00 13.14 H new ATOM 413 N ILE A 21 10.034 1.139 -5.466 1.00 20.02 N ATOM 414 CA ILE A 21 10.949 0.038 -5.189 1.00 75.33 C ATOM 415 C ILE A 21 10.955 -0.971 -6.332 1.00 40.35 C ATOM 416 O ILE A 21 11.933 -1.691 -6.534 1.00 44.12 O ATOM 417 CB ILE A 21 10.578 -0.687 -3.882 1.00 42.21 C ATOM 418 CG1 ILE A 21 10.594 0.294 -2.707 1.00 74.45 C ATOM 419 CG2 ILE A 21 11.535 -1.843 -3.628 1.00 14.02 C ATOM 420 CD1 ILE A 21 9.942 -0.252 -1.457 1.00 33.12 C ATOM 0 H ILE A 21 9.179 1.128 -4.909 1.00 20.02 H new ATOM 0 HA ILE A 21 11.943 0.472 -5.084 1.00 75.33 H new ATOM 0 HB ILE A 21 9.570 -1.090 -3.980 1.00 42.21 H new ATOM 0 HG12 ILE A 21 11.626 0.562 -2.482 1.00 74.45 H new ATOM 0 HG13 ILE A 21 10.084 1.211 -3.002 1.00 74.45 H new ATOM 0 HG21 ILE A 21 11.260 -2.346 -2.701 1.00 14.02 H new ATOM 0 HG22 ILE A 21 11.478 -2.551 -4.455 1.00 14.02 H new ATOM 0 HG23 ILE A 21 12.553 -1.461 -3.546 1.00 14.02 H new ATOM 0 HD11 ILE A 21 9.989 0.496 -0.665 1.00 33.12 H new ATOM 0 HD12 ILE A 21 8.900 -0.494 -1.666 1.00 33.12 H new ATOM 0 HD13 ILE A 21 10.466 -1.153 -1.137 1.00 33.12 H new ATOM 432 N PHE A 22 9.858 -1.016 -7.081 1.00 41.23 N ATOM 433 CA PHE A 22 9.737 -1.936 -8.205 1.00 71.25 C ATOM 434 C PHE A 22 9.991 -1.217 -9.527 1.00 2.14 C ATOM 435 O PHE A 22 9.310 -1.463 -10.523 1.00 64.52 O ATOM 436 CB PHE A 22 8.348 -2.578 -8.221 1.00 11.44 C ATOM 437 CG PHE A 22 8.139 -3.581 -7.123 1.00 24.24 C ATOM 438 CD1 PHE A 22 8.726 -4.835 -7.191 1.00 1.01 C ATOM 439 CD2 PHE A 22 7.358 -3.271 -6.021 1.00 42.51 C ATOM 440 CE1 PHE A 22 8.534 -5.760 -6.182 1.00 42.34 C ATOM 441 CE2 PHE A 22 7.164 -4.192 -5.009 1.00 3.22 C ATOM 442 CZ PHE A 22 7.754 -5.438 -5.089 1.00 61.13 C ATOM 0 H PHE A 22 9.040 -0.426 -6.929 1.00 41.23 H new ATOM 0 HA PHE A 22 10.489 -2.716 -8.084 1.00 71.25 H new ATOM 0 HB2 PHE A 22 7.594 -1.796 -8.136 1.00 11.44 H new ATOM 0 HB3 PHE A 22 8.193 -3.067 -9.183 1.00 11.44 H new ATOM 0 HD1 PHE A 22 9.340 -5.092 -8.042 1.00 1.01 H new ATOM 0 HD2 PHE A 22 6.895 -2.298 -5.952 1.00 42.51 H new ATOM 0 HE1 PHE A 22 8.994 -6.735 -6.249 1.00 42.34 H new ATOM 0 HE2 PHE A 22 6.552 -3.938 -4.157 1.00 3.22 H new ATOM 0 HZ PHE A 22 7.606 -6.159 -4.299 1.00 61.13 H new