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+ 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+ -147:sc=-0.000312 (180deg=-0.0156) 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 -11.591 -3.212 14.136 1.00 60.23 N ATOM 24 CA ARG A 2 -11.804 -2.023 13.319 1.00 71.52 C ATOM 25 C ARG A 2 -10.581 -1.733 12.454 1.00 23.50 C ATOM 26 O ARG A 2 -10.702 -1.220 11.341 1.00 14.30 O ATOM 27 CB ARG A 2 -12.111 -0.817 14.208 1.00 0.53 C ATOM 28 CG ARG A 2 -13.598 -0.572 14.409 1.00 62.13 C ATOM 29 CD ARG A 2 -14.227 0.074 13.184 1.00 41.51 C ATOM 30 NE ARG A 2 -14.385 1.517 13.346 1.00 20.40 N ATOM 31 CZ ARG A 2 -15.305 2.072 14.126 1.00 55.23 C ATOM 32 NH1 ARG A 2 -16.148 1.310 14.810 1.00 24.52 N ATOM 33 NH2 ARG A 2 -15.387 3.393 14.221 1.00 10.00 N ATOM 0 HA ARG A 2 -12.655 -2.209 12.664 1.00 71.52 H new ATOM 0 HB2 ARG A 2 -11.641 -0.964 15.180 1.00 0.53 H new ATOM 0 HB3 ARG A 2 -11.661 0.073 13.767 1.00 0.53 H new ATOM 0 HG2 ARG A 2 -14.098 -1.517 14.621 1.00 62.13 H new ATOM 0 HG3 ARG A 2 -13.748 0.069 15.277 1.00 62.13 H new ATOM 0 HD2 ARG A 2 -13.607 -0.127 12.310 1.00 41.51 H new ATOM 0 HD3 ARG A 2 -15.201 -0.378 12.995 1.00 41.51 H new ATOM 0 HE ARG A 2 -13.754 2.132 12.832 1.00 20.40 H new ATOM 0 HH11 ARG A 2 -16.091 0.294 14.738 1.00 24.52 H new ATOM 0 HH12 ARG A 2 -16.853 1.740 15.408 1.00 24.52 H new ATOM 0 HH21 ARG A 2 -14.743 3.983 13.694 1.00 10.00 H new ATOM 0 HH22 ARG A 2 -16.094 3.818 14.821 1.00 10.00 H new ATOM 47 N PHE A 3 -9.403 -2.064 12.973 1.00 40.22 N ATOM 48 CA PHE A 3 -8.158 -1.837 12.248 1.00 1.35 C ATOM 49 C PHE A 3 -8.102 -2.687 10.983 1.00 40.54 C ATOM 50 O PHE A 3 -7.416 -2.344 10.020 1.00 31.51 O ATOM 51 CB PHE A 3 -6.958 -2.155 13.143 1.00 0.53 C ATOM 52 CG PHE A 3 -6.752 -3.625 13.369 1.00 32.14 C ATOM 53 CD1 PHE A 3 -5.985 -4.374 12.492 1.00 22.22 C ATOM 54 CD2 PHE A 3 -7.326 -4.258 14.461 1.00 64.21 C ATOM 55 CE1 PHE A 3 -5.794 -5.727 12.698 1.00 64.31 C ATOM 56 CE2 PHE A 3 -7.137 -5.611 14.673 1.00 41.41 C ATOM 57 CZ PHE A 3 -6.371 -6.347 13.790 1.00 43.31 C ATOM 0 H PHE A 3 -9.284 -2.490 13.892 1.00 40.22 H new ATOM 0 HA PHE A 3 -8.121 -0.786 11.960 1.00 1.35 H new ATOM 0 HB2 PHE A 3 -6.058 -1.735 12.693 1.00 0.53 H new ATOM 0 HB3 PHE A 3 -7.093 -1.663 14.106 1.00 0.53 H new ATOM 0 HD1 PHE A 3 -5.531 -3.895 11.637 1.00 22.22 H new ATOM 0 HD2 PHE A 3 -7.927 -3.688 15.154 1.00 64.21 H new ATOM 0 HE1 PHE A 3 -5.194 -6.300 12.006 1.00 64.31 H new ATOM 0 HE2 PHE A 3 -7.588 -6.092 15.528 1.00 41.41 H new ATOM 0 HZ PHE A 3 -6.223 -7.404 13.953 1.00 43.31 H new ATOM 67 N LYS A 4 -8.830 -3.799 10.992 1.00 63.43 N ATOM 68 CA LYS A 4 -8.866 -4.700 9.846 1.00 23.21 C ATOM 69 C LYS A 4 -9.198 -3.939 8.566 1.00 32.34 C ATOM 70 O LYS A 4 -8.665 -4.237 7.498 1.00 65.41 O ATOM 71 CB LYS A 4 -9.895 -5.809 10.075 1.00 61.31 C ATOM 72 CG LYS A 4 -9.379 -7.197 9.734 1.00 52.52 C ATOM 73 CD LYS A 4 -9.757 -7.599 8.319 1.00 72.11 C ATOM 74 CE LYS A 4 -10.672 -8.815 8.310 1.00 3.21 C ATOM 75 NZ LYS A 4 -9.918 -10.077 8.551 1.00 53.03 N ATOM 0 H LYS A 4 -9.403 -4.098 11.781 1.00 63.43 H new ATOM 0 HA LYS A 4 -7.878 -5.147 9.736 1.00 23.21 H new ATOM 0 HB2 LYS A 4 -10.208 -5.793 11.119 1.00 61.31 H new ATOM 0 HB3 LYS A 4 -10.780 -5.602 9.474 1.00 61.31 H new ATOM 0 HG2 LYS A 4 -8.295 -7.220 9.843 1.00 52.52 H new ATOM 0 HG3 LYS A 4 -9.786 -7.921 10.440 1.00 52.52 H new ATOM 0 HD2 LYS A 4 -10.254 -6.765 7.823 1.00 72.11 H new ATOM 0 HD3 LYS A 4 -8.854 -7.817 7.748 1.00 72.11 H new ATOM 0 HE2 LYS A 4 -11.439 -8.698 9.075 1.00 3.21 H new ATOM 0 HE3 LYS A 4 -11.186 -8.876 7.351 1.00 3.21 H new ATOM 0 HZ1 LYS A 4 -10.576 -10.882 8.537 1.00 53.03 H new ATOM 0 HZ2 LYS A 4 -9.203 -10.202 7.806 1.00 53.03 H new ATOM 0 HZ3 LYS A 4 -9.448 -10.029 9.478 1.00 53.03 H new ATOM 89 N LYS A 5 -10.084 -2.956 8.682 1.00 11.30 N ATOM 90 CA LYS A 5 -10.486 -2.149 7.535 1.00 74.11 C ATOM 91 C LYS A 5 -9.348 -1.243 7.080 1.00 24.12 C ATOM 92 O LYS A 5 -9.213 -0.946 5.893 1.00 73.21 O ATOM 93 CB LYS A 5 -11.715 -1.307 7.884 1.00 33.11 C ATOM 94 CG LYS A 5 -12.978 -2.127 8.082 1.00 14.04 C ATOM 95 CD LYS A 5 -13.047 -2.718 9.481 1.00 65.14 C ATOM 96 CE LYS A 5 -14.474 -3.073 9.867 1.00 0.23 C ATOM 97 NZ LYS A 5 -14.565 -4.434 10.465 1.00 71.22 N ATOM 0 H LYS A 5 -10.538 -2.698 9.558 1.00 11.30 H new ATOM 0 HA LYS A 5 -10.736 -2.825 6.717 1.00 74.11 H new ATOM 0 HB2 LYS A 5 -11.512 -0.743 8.794 1.00 33.11 H new ATOM 0 HB3 LYS A 5 -11.885 -0.580 7.090 1.00 33.11 H new ATOM 0 HG2 LYS A 5 -13.852 -1.499 7.908 1.00 14.04 H new ATOM 0 HG3 LYS A 5 -13.011 -2.930 7.345 1.00 14.04 H new ATOM 0 HD2 LYS A 5 -12.423 -3.610 9.531 1.00 65.14 H new ATOM 0 HD3 LYS A 5 -12.642 -2.005 10.199 1.00 65.14 H new ATOM 0 HE2 LYS A 5 -14.851 -2.338 10.578 1.00 0.23 H new ATOM 0 HE3 LYS A 5 -15.112 -3.020 8.985 1.00 0.23 H new ATOM 0 HZ1 LYS A 5 -15.554 -4.638 10.715 1.00 71.22 H new ATOM 0 HZ2 LYS A 5 -14.229 -5.138 9.778 1.00 71.22 H new ATOM 0 HZ3 LYS A 5 -13.976 -4.477 11.321 1.00 71.22 H new ATOM 111 N PHE A 6 -8.530 -0.806 8.032 1.00 5.31 N ATOM 112 CA PHE A 6 -7.402 0.067 7.729 1.00 25.10 C ATOM 113 C PHE A 6 -6.346 -0.672 6.912 1.00 42.11 C ATOM 114 O PHE A 6 -5.769 -0.118 5.976 1.00 72.12 O ATOM 115 CB PHE A 6 -6.781 0.601 9.022 1.00 63.13 C ATOM 116 CG PHE A 6 -5.490 1.339 8.806 1.00 21.13 C ATOM 117 CD1 PHE A 6 -5.429 2.417 7.938 1.00 21.42 C ATOM 118 CD2 PHE A 6 -4.337 0.953 9.472 1.00 12.35 C ATOM 119 CE1 PHE A 6 -4.243 3.098 7.739 1.00 62.11 C ATOM 120 CE2 PHE A 6 -3.149 1.631 9.277 1.00 3.32 C ATOM 121 CZ PHE A 6 -3.101 2.705 8.408 1.00 62.43 C ATOM 0 H PHE A 6 -8.627 -1.042 9.020 1.00 5.31 H new ATOM 0 HA PHE A 6 -7.772 0.905 7.138 1.00 25.10 H new ATOM 0 HB2 PHE A 6 -7.493 1.266 9.510 1.00 63.13 H new ATOM 0 HB3 PHE A 6 -6.605 -0.232 9.702 1.00 63.13 H new ATOM 0 HD1 PHE A 6 -6.319 2.729 7.411 1.00 21.42 H new ATOM 0 HD2 PHE A 6 -4.368 0.113 10.151 1.00 12.35 H new ATOM 0 HE1 PHE A 6 -4.210 3.937 7.060 1.00 62.11 H new ATOM 0 HE2 PHE A 6 -2.258 1.322 9.803 1.00 3.32 H new ATOM 0 HZ PHE A 6 -2.173 3.235 8.253 1.00 62.43 H new ATOM 131 N PHE A 7 -6.098 -1.926 7.274 1.00 63.14 N ATOM 132 CA PHE A 7 -5.111 -2.742 6.576 1.00 21.21 C ATOM 133 C PHE A 7 -5.360 -2.729 5.070 1.00 24.14 C ATOM 134 O PHE A 7 -4.436 -2.548 4.278 1.00 65.42 O ATOM 135 CB PHE A 7 -5.146 -4.181 7.097 1.00 54.53 C ATOM 136 CG PHE A 7 -4.232 -5.110 6.352 1.00 61.31 C ATOM 137 CD1 PHE A 7 -2.878 -4.834 6.244 1.00 12.32 C ATOM 138 CD2 PHE A 7 -4.726 -6.261 5.759 1.00 61.45 C ATOM 139 CE1 PHE A 7 -2.035 -5.688 5.560 1.00 63.02 C ATOM 140 CE2 PHE A 7 -3.887 -7.120 5.074 1.00 1.22 C ATOM 141 CZ PHE A 7 -2.539 -6.832 4.973 1.00 12.35 C ATOM 0 H PHE A 7 -6.567 -2.400 8.046 1.00 63.14 H new ATOM 0 HA PHE A 7 -4.126 -2.317 6.767 1.00 21.21 H new ATOM 0 HB2 PHE A 7 -4.872 -4.184 8.152 1.00 54.53 H new ATOM 0 HB3 PHE A 7 -6.167 -4.558 7.031 1.00 54.53 H new ATOM 0 HD1 PHE A 7 -2.477 -3.941 6.700 1.00 12.32 H new ATOM 0 HD2 PHE A 7 -5.779 -6.490 5.833 1.00 61.45 H new ATOM 0 HE1 PHE A 7 -0.982 -5.461 5.484 1.00 63.02 H new ATOM 0 HE2 PHE A 7 -4.284 -8.015 4.618 1.00 1.22 H new ATOM 0 HZ PHE A 7 -1.881 -7.500 4.436 1.00 12.35 H new ATOM 151 N LYS A 8 -6.616 -2.921 4.683 1.00 2.20 N ATOM 152 CA LYS A 8 -6.989 -2.930 3.274 1.00 74.04 C ATOM 153 C LYS A 8 -6.745 -1.566 2.636 1.00 60.50 C ATOM 154 O LYS A 8 -6.516 -1.464 1.431 1.00 63.13 O ATOM 155 CB LYS A 8 -8.461 -3.321 3.118 1.00 62.23 C ATOM 156 CG LYS A 8 -8.830 -4.603 3.844 1.00 23.10 C ATOM 157 CD LYS A 8 -7.963 -5.767 3.396 1.00 24.34 C ATOM 158 CE LYS A 8 -8.693 -7.094 3.540 1.00 24.41 C ATOM 159 NZ LYS A 8 -9.056 -7.672 2.217 1.00 73.52 N ATOM 0 H LYS A 8 -7.393 -3.073 5.326 1.00 2.20 H new ATOM 0 HA LYS A 8 -6.367 -3.666 2.765 1.00 74.04 H new ATOM 0 HB2 LYS A 8 -9.085 -2.509 3.491 1.00 62.23 H new ATOM 0 HB3 LYS A 8 -8.687 -3.436 2.058 1.00 62.23 H new ATOM 0 HG2 LYS A 8 -8.719 -4.458 4.919 1.00 23.10 H new ATOM 0 HG3 LYS A 8 -9.879 -4.837 3.660 1.00 23.10 H new ATOM 0 HD2 LYS A 8 -7.668 -5.624 2.356 1.00 24.34 H new ATOM 0 HD3 LYS A 8 -7.047 -5.788 3.987 1.00 24.34 H new ATOM 0 HE2 LYS A 8 -8.063 -7.798 4.084 1.00 24.41 H new ATOM 0 HE3 LYS A 8 -9.596 -6.950 4.134 1.00 24.41 H new ATOM 0 HZ1 LYS A 8 -9.552 -8.575 2.357 1.00 73.52 H new ATOM 0 HZ2 LYS A 8 -9.678 -7.011 1.708 1.00 73.52 H new ATOM 0 HZ3 LYS A 8 -8.193 -7.834 1.660 1.00 73.52 H new ATOM 173 N LYS A 9 -6.793 -0.519 3.453 1.00 33.43 N ATOM 174 CA LYS A 9 -6.575 0.838 2.972 1.00 44.55 C ATOM 175 C LYS A 9 -5.085 1.121 2.799 1.00 2.23 C ATOM 176 O LYS A 9 -4.682 1.852 1.893 1.00 34.15 O ATOM 177 CB LYS A 9 -7.187 1.851 3.942 1.00 41.02 C ATOM 178 CG LYS A 9 -7.393 3.228 3.334 1.00 41.20 C ATOM 179 CD LYS A 9 -6.276 4.182 3.722 1.00 72.03 C ATOM 180 CE LYS A 9 -6.729 5.166 4.789 1.00 11.34 C ATOM 181 NZ LYS A 9 -7.518 6.289 4.210 1.00 60.54 N ATOM 0 H LYS A 9 -6.981 -0.586 4.453 1.00 33.43 H new ATOM 0 HA LYS A 9 -7.061 0.934 2.001 1.00 44.55 H new ATOM 0 HB2 LYS A 9 -8.146 1.471 4.293 1.00 41.02 H new ATOM 0 HB3 LYS A 9 -6.541 1.942 4.815 1.00 41.02 H new ATOM 0 HG2 LYS A 9 -7.440 3.144 2.248 1.00 41.20 H new ATOM 0 HG3 LYS A 9 -8.350 3.633 3.664 1.00 41.20 H new ATOM 0 HD2 LYS A 9 -5.422 3.613 4.089 1.00 72.03 H new ATOM 0 HD3 LYS A 9 -5.940 4.728 2.841 1.00 72.03 H new ATOM 0 HE2 LYS A 9 -7.332 4.644 5.532 1.00 11.34 H new ATOM 0 HE3 LYS A 9 -5.858 5.565 5.309 1.00 11.34 H new ATOM 0 HZ1 LYS A 9 -7.808 6.937 4.970 1.00 60.54 H new ATOM 0 HZ2 LYS A 9 -6.935 6.803 3.520 1.00 60.54 H new ATOM 0 HZ3 LYS A 9 -8.363 5.911 3.736 1.00 60.54 H new ATOM 195 N VAL A 10 -4.272 0.537 3.672 1.00 63.41 N ATOM 196 CA VAL A 10 -2.826 0.723 3.614 1.00 73.01 C ATOM 197 C VAL A 10 -2.242 0.104 2.349 1.00 75.31 C ATOM 198 O VAL A 10 -1.263 0.603 1.795 1.00 30.23 O ATOM 199 CB VAL A 10 -2.131 0.107 4.843 1.00 52.01 C ATOM 200 CG1 VAL A 10 -0.677 0.547 4.910 1.00 5.04 C ATOM 201 CG2 VAL A 10 -2.871 0.484 6.118 1.00 62.32 C ATOM 0 H VAL A 10 -4.589 -0.069 4.428 1.00 63.41 H new ATOM 0 HA VAL A 10 -2.645 1.798 3.605 1.00 73.01 H new ATOM 0 HB VAL A 10 -2.153 -0.978 4.746 1.00 52.01 H new ATOM 0 HG11 VAL A 10 -0.202 0.102 5.784 1.00 5.04 H new ATOM 0 HG12 VAL A 10 -0.156 0.221 4.009 1.00 5.04 H new ATOM 0 HG13 VAL A 10 -0.629 1.633 4.984 1.00 5.04 H new ATOM 0 HG21 VAL A 10 -2.366 0.040 6.976 1.00 62.32 H new ATOM 0 HG22 VAL A 10 -2.883 1.569 6.225 1.00 62.32 H new ATOM 0 HG23 VAL A 10 -3.895 0.113 6.068 1.00 62.32 H new ATOM 211 N LYS A 11 -2.850 -0.987 1.897 1.00 54.31 N ATOM 212 CA LYS A 11 -2.394 -1.676 0.696 1.00 43.12 C ATOM 213 C LYS A 11 -2.544 -0.785 -0.533 1.00 45.53 C ATOM 214 O LYS A 11 -1.762 -0.877 -1.480 1.00 4.32 O ATOM 215 CB LYS A 11 -3.180 -2.974 0.496 1.00 44.20 C ATOM 216 CG LYS A 11 -3.182 -3.877 1.717 1.00 12.11 C ATOM 217 CD LYS A 11 -2.510 -5.208 1.428 1.00 62.41 C ATOM 218 CE LYS A 11 -3.418 -6.128 0.625 1.00 70.32 C ATOM 219 NZ LYS A 11 -2.646 -6.987 -0.314 1.00 53.13 N ATOM 0 H LYS A 11 -3.661 -1.414 2.345 1.00 54.31 H new ATOM 0 HA LYS A 11 -1.338 -1.914 0.824 1.00 43.12 H new ATOM 0 HB2 LYS A 11 -4.209 -2.729 0.234 1.00 44.20 H new ATOM 0 HB3 LYS A 11 -2.757 -3.519 -0.348 1.00 44.20 H new ATOM 0 HG2 LYS A 11 -2.667 -3.380 2.539 1.00 12.11 H new ATOM 0 HG3 LYS A 11 -4.208 -4.050 2.041 1.00 12.11 H new ATOM 0 HD2 LYS A 11 -1.584 -5.038 0.878 1.00 62.41 H new ATOM 0 HD3 LYS A 11 -2.239 -5.691 2.367 1.00 62.41 H new ATOM 0 HE2 LYS A 11 -3.991 -6.758 1.306 1.00 70.32 H new ATOM 0 HE3 LYS A 11 -4.136 -5.530 0.064 1.00 70.32 H new ATOM 0 HZ1 LYS A 11 -3.300 -7.599 -0.842 1.00 53.13 H new ATOM 0 HZ2 LYS A 11 -2.119 -6.387 -0.980 1.00 53.13 H new ATOM 0 HZ3 LYS A 11 -1.979 -7.576 0.223 1.00 53.13 H new ATOM 233 N LYS A 12 -3.553 0.079 -0.511 1.00 40.43 N ATOM 234 CA LYS A 12 -3.804 0.991 -1.622 1.00 53.05 C ATOM 235 C LYS A 12 -2.770 2.110 -1.652 1.00 40.34 C ATOM 236 O LYS A 12 -2.148 2.367 -2.684 1.00 13.43 O ATOM 237 CB LYS A 12 -5.211 1.584 -1.514 1.00 1.12 C ATOM 238 CG LYS A 12 -6.318 0.576 -1.767 1.00 73.32 C ATOM 239 CD LYS A 12 -7.469 1.194 -2.542 1.00 14.12 C ATOM 240 CE LYS A 12 -8.813 0.689 -2.041 1.00 13.15 C ATOM 241 NZ LYS A 12 -9.610 1.773 -1.402 1.00 40.31 N ATOM 0 H LYS A 12 -4.211 0.167 0.264 1.00 40.43 H new ATOM 0 HA LYS A 12 -3.726 0.424 -2.550 1.00 53.05 H new ATOM 0 HB2 LYS A 12 -5.341 2.011 -0.520 1.00 1.12 H new ATOM 0 HB3 LYS A 12 -5.307 2.403 -2.227 1.00 1.12 H new ATOM 0 HG2 LYS A 12 -5.919 -0.273 -2.322 1.00 73.32 H new ATOM 0 HG3 LYS A 12 -6.684 0.190 -0.816 1.00 73.32 H new ATOM 0 HD2 LYS A 12 -7.430 2.279 -2.450 1.00 14.12 H new ATOM 0 HD3 LYS A 12 -7.363 0.960 -3.601 1.00 14.12 H new ATOM 0 HE2 LYS A 12 -9.376 0.267 -2.874 1.00 13.15 H new ATOM 0 HE3 LYS A 12 -8.654 -0.116 -1.324 1.00 13.15 H new ATOM 0 HZ1 LYS A 12 -10.519 1.388 -1.074 1.00 40.31 H new ATOM 0 HZ2 LYS A 12 -9.084 2.159 -0.592 1.00 40.31 H new ATOM 0 HZ3 LYS A 12 -9.784 2.530 -2.094 1.00 40.31 H new ATOM 255 N SER A 13 -2.589 2.773 -0.515 1.00 44.42 N ATOM 256 CA SER A 13 -1.630 3.868 -0.413 1.00 32.34 C ATOM 257 C SER A 13 -0.201 3.354 -0.558 1.00 52.13 C ATOM 258 O SER A 13 0.558 3.825 -1.406 1.00 32.43 O ATOM 259 CB SER A 13 -1.790 4.591 0.927 1.00 75.45 C ATOM 260 OG SER A 13 -2.780 5.602 0.845 1.00 73.43 O ATOM 0 H SER A 13 -3.093 2.572 0.349 1.00 44.42 H new ATOM 0 HA SER A 13 -1.830 4.570 -1.223 1.00 32.34 H new ATOM 0 HB2 SER A 13 -2.062 3.873 1.701 1.00 75.45 H new ATOM 0 HB3 SER A 13 -0.838 5.033 1.222 1.00 75.45 H new ATOM 0 HG SER A 13 -2.865 6.048 1.713 1.00 73.43 H new ATOM 266 N VAL A 14 0.160 2.383 0.276 1.00 3.44 N ATOM 267 CA VAL A 14 1.497 1.804 0.241 1.00 31.31 C ATOM 268 C VAL A 14 1.845 1.307 -1.157 1.00 40.34 C ATOM 269 O VAL A 14 3.001 1.356 -1.576 1.00 62.13 O ATOM 270 CB VAL A 14 1.628 0.635 1.236 1.00 63.42 C ATOM 271 CG1 VAL A 14 2.933 -0.115 1.011 1.00 52.13 C ATOM 272 CG2 VAL A 14 1.536 1.141 2.668 1.00 55.32 C ATOM 0 H VAL A 14 -0.455 1.981 0.984 1.00 3.44 H new ATOM 0 HA VAL A 14 2.191 2.595 0.526 1.00 31.31 H new ATOM 0 HB VAL A 14 0.804 -0.058 1.065 1.00 63.42 H new ATOM 0 HG11 VAL A 14 3.008 -0.937 1.723 1.00 52.13 H new ATOM 0 HG12 VAL A 14 2.955 -0.511 -0.004 1.00 52.13 H new ATOM 0 HG13 VAL A 14 3.773 0.565 1.153 1.00 52.13 H new ATOM 0 HG21 VAL A 14 1.630 0.302 3.357 1.00 55.32 H new ATOM 0 HG22 VAL A 14 2.338 1.855 2.854 1.00 55.32 H new ATOM 0 HG23 VAL A 14 0.573 1.629 2.820 1.00 55.32 H new ATOM 282 N LYS A 15 0.836 0.830 -1.877 1.00 54.34 N ATOM 283 CA LYS A 15 1.032 0.326 -3.232 1.00 71.10 C ATOM 284 C LYS A 15 1.783 1.342 -4.087 1.00 12.33 C ATOM 285 O LYS A 15 2.655 0.981 -4.876 1.00 63.22 O ATOM 286 CB LYS A 15 -0.316 -0.002 -3.877 1.00 34.22 C ATOM 287 CG LYS A 15 -0.565 -1.491 -4.044 1.00 25.54 C ATOM 288 CD LYS A 15 -1.947 -1.766 -4.611 1.00 20.45 C ATOM 289 CE LYS A 15 -2.439 -3.154 -4.229 1.00 74.40 C ATOM 290 NZ LYS A 15 -3.519 -3.097 -3.205 1.00 30.44 N ATOM 0 H LYS A 15 -0.127 0.782 -1.545 1.00 54.34 H new ATOM 0 HA LYS A 15 1.629 -0.584 -3.171 1.00 71.10 H new ATOM 0 HB2 LYS A 15 -1.114 0.425 -3.269 1.00 34.22 H new ATOM 0 HB3 LYS A 15 -0.368 0.478 -4.854 1.00 34.22 H new ATOM 0 HG2 LYS A 15 0.191 -1.915 -4.705 1.00 25.54 H new ATOM 0 HG3 LYS A 15 -0.461 -1.988 -3.080 1.00 25.54 H new ATOM 0 HD2 LYS A 15 -2.648 -1.016 -4.244 1.00 20.45 H new ATOM 0 HD3 LYS A 15 -1.921 -1.674 -5.697 1.00 20.45 H new ATOM 0 HE2 LYS A 15 -2.808 -3.666 -5.118 1.00 74.40 H new ATOM 0 HE3 LYS A 15 -1.605 -3.742 -3.845 1.00 74.40 H new ATOM 0 HZ1 LYS A 15 -3.452 -3.928 -2.583 1.00 30.44 H new ATOM 0 HZ2 LYS A 15 -3.415 -2.231 -2.639 1.00 30.44 H new ATOM 0 HZ3 LYS A 15 -4.445 -3.093 -3.677 1.00 30.44 H new ATOM 304 N LYS A 16 1.438 2.615 -3.924 1.00 4.31 N ATOM 305 CA LYS A 16 2.080 3.684 -4.679 1.00 50.43 C ATOM 306 C LYS A 16 3.551 3.813 -4.295 1.00 64.15 C ATOM 307 O LYS A 16 4.392 4.155 -5.128 1.00 74.53 O ATOM 308 CB LYS A 16 1.360 5.013 -4.435 1.00 72.55 C ATOM 309 CG LYS A 16 0.051 5.143 -5.193 1.00 33.21 C ATOM 310 CD LYS A 16 -0.094 6.516 -5.826 1.00 22.20 C ATOM 311 CE LYS A 16 -0.278 7.599 -4.773 1.00 73.44 C ATOM 312 NZ LYS A 16 0.008 8.955 -5.317 1.00 10.02 N ATOM 0 H LYS A 16 0.717 2.931 -3.275 1.00 4.31 H new ATOM 0 HA LYS A 16 2.019 3.434 -5.738 1.00 50.43 H new ATOM 0 HB2 LYS A 16 1.165 5.120 -3.368 1.00 72.55 H new ATOM 0 HB3 LYS A 16 2.019 5.832 -4.722 1.00 72.55 H new ATOM 0 HG2 LYS A 16 0.001 4.377 -5.967 1.00 33.21 H new ATOM 0 HG3 LYS A 16 -0.783 4.965 -4.514 1.00 33.21 H new ATOM 0 HD2 LYS A 16 0.789 6.736 -6.426 1.00 22.20 H new ATOM 0 HD3 LYS A 16 -0.948 6.517 -6.504 1.00 22.20 H new ATOM 0 HE2 LYS A 16 -1.300 7.568 -4.394 1.00 73.44 H new ATOM 0 HE3 LYS A 16 0.381 7.400 -3.928 1.00 73.44 H new ATOM 0 HZ1 LYS A 16 -0.129 9.665 -4.569 1.00 10.02 H new ATOM 0 HZ2 LYS A 16 0.991 8.993 -5.655 1.00 10.02 H new ATOM 0 HZ3 LYS A 16 -0.638 9.156 -6.107 1.00 10.02 H new ATOM 326 N ARG A 17 3.854 3.537 -3.031 1.00 63.53 N ATOM 327 CA ARG A 17 5.225 3.622 -2.539 1.00 75.21 C ATOM 328 C ARG A 17 6.105 2.564 -3.196 1.00 42.13 C ATOM 329 O ARG A 17 7.132 2.883 -3.799 1.00 74.41 O ATOM 330 CB ARG A 17 5.253 3.452 -1.019 1.00 24.11 C ATOM 331 CG ARG A 17 5.710 4.696 -0.275 1.00 31.10 C ATOM 332 CD ARG A 17 4.610 5.745 -0.215 1.00 63.31 C ATOM 333 NE ARG A 17 4.697 6.561 0.992 1.00 20.14 N ATOM 334 CZ ARG A 17 3.943 7.633 1.211 1.00 43.23 C ATOM 335 NH1 ARG A 17 3.052 8.016 0.307 1.00 65.13 N ATOM 336 NH2 ARG A 17 4.081 8.324 2.335 1.00 12.01 N ATOM 0 H ARG A 17 3.170 3.253 -2.329 1.00 63.53 H new ATOM 0 HA ARG A 17 5.617 4.606 -2.796 1.00 75.21 H new ATOM 0 HB2 ARG A 17 4.256 3.179 -0.674 1.00 24.11 H new ATOM 0 HB3 ARG A 17 5.916 2.624 -0.767 1.00 24.11 H new ATOM 0 HG2 ARG A 17 6.012 4.426 0.737 1.00 31.10 H new ATOM 0 HG3 ARG A 17 6.587 5.115 -0.768 1.00 31.10 H new ATOM 0 HD2 ARG A 17 4.674 6.388 -1.093 1.00 63.31 H new ATOM 0 HD3 ARG A 17 3.638 5.253 -0.251 1.00 63.31 H new ATOM 0 HE ARG A 17 5.374 6.294 1.707 1.00 20.14 H new ATOM 0 HH11 ARG A 17 2.944 7.487 -0.559 1.00 65.13 H new ATOM 0 HH12 ARG A 17 2.474 8.839 0.477 1.00 65.13 H new ATOM 0 HH21 ARG A 17 4.766 8.033 3.032 1.00 12.01 H new ATOM 0 HH22 ARG A 17 3.502 9.147 2.502 1.00 12.01 H new ATOM 350 N LEU A 18 5.698 1.305 -3.077 1.00 21.02 N ATOM 351 CA LEU A 18 6.451 0.200 -3.659 1.00 72.32 C ATOM 352 C LEU A 18 6.592 0.372 -5.169 1.00 24.35 C ATOM 353 O LEU A 18 7.539 -0.131 -5.776 1.00 13.43 O ATOM 354 CB LEU A 18 5.763 -1.131 -3.350 1.00 33.41 C ATOM 355 CG LEU A 18 6.017 -1.710 -1.958 1.00 63.52 C ATOM 356 CD1 LEU A 18 4.746 -2.328 -1.396 1.00 23.32 C ATOM 357 CD2 LEU A 18 7.137 -2.740 -2.006 1.00 34.45 C ATOM 0 H LEU A 18 4.851 1.024 -2.583 1.00 21.02 H new ATOM 0 HA LEU A 18 7.447 0.200 -3.216 1.00 72.32 H new ATOM 0 HB2 LEU A 18 4.688 -1.000 -3.476 1.00 33.41 H new ATOM 0 HB3 LEU A 18 6.084 -1.864 -4.091 1.00 33.41 H new ATOM 0 HG LEU A 18 6.324 -0.898 -1.298 1.00 63.52 H new ATOM 0 HD11 LEU A 18 4.947 -2.735 -0.405 1.00 23.32 H new ATOM 0 HD12 LEU A 18 3.971 -1.565 -1.325 1.00 23.32 H new ATOM 0 HD13 LEU A 18 4.408 -3.128 -2.055 1.00 23.32 H new ATOM 0 HD21 LEU A 18 7.305 -3.142 -1.007 1.00 34.45 H new ATOM 0 HD22 LEU A 18 6.858 -3.549 -2.681 1.00 34.45 H new ATOM 0 HD23 LEU A 18 8.051 -2.267 -2.365 1.00 34.45 H new ATOM 369 N LYS A 19 5.648 1.089 -5.768 1.00 71.21 N ATOM 370 CA LYS A 19 5.668 1.332 -7.206 1.00 22.54 C ATOM 371 C LYS A 19 7.018 1.892 -7.643 1.00 13.23 C ATOM 372 O LYS A 19 7.499 1.596 -8.737 1.00 30.24 O ATOM 373 CB LYS A 19 4.550 2.301 -7.595 1.00 1.35 C ATOM 374 CG LYS A 19 4.258 2.326 -9.085 1.00 34.13 C ATOM 375 CD LYS A 19 3.098 3.251 -9.410 1.00 54.45 C ATOM 376 CE LYS A 19 3.520 4.364 -10.357 1.00 22.10 C ATOM 377 NZ LYS A 19 2.363 5.197 -10.786 1.00 61.15 N ATOM 0 H LYS A 19 4.859 1.512 -5.280 1.00 71.21 H new ATOM 0 HA LYS A 19 5.508 0.381 -7.714 1.00 22.54 H new ATOM 0 HB2 LYS A 19 3.641 2.027 -7.060 1.00 1.35 H new ATOM 0 HB3 LYS A 19 4.821 3.305 -7.270 1.00 1.35 H new ATOM 0 HG2 LYS A 19 5.147 2.652 -9.625 1.00 34.13 H new ATOM 0 HG3 LYS A 19 4.028 1.318 -9.429 1.00 34.13 H new ATOM 0 HD2 LYS A 19 2.288 2.676 -9.860 1.00 54.45 H new ATOM 0 HD3 LYS A 19 2.708 3.684 -8.489 1.00 54.45 H new ATOM 0 HE2 LYS A 19 4.260 4.996 -9.867 1.00 22.10 H new ATOM 0 HE3 LYS A 19 4.001 3.931 -11.234 1.00 22.10 H new ATOM 0 HZ1 LYS A 19 2.693 5.944 -11.430 1.00 61.15 H new ATOM 0 HZ2 LYS A 19 1.668 4.599 -11.276 1.00 61.15 H new ATOM 0 HZ3 LYS A 19 1.919 5.631 -9.951 1.00 61.15 H new ATOM 391 N LYS A 20 7.624 2.704 -6.783 1.00 34.40 N ATOM 392 CA LYS A 20 8.919 3.303 -7.078 1.00 12.20 C ATOM 393 C LYS A 20 10.042 2.284 -6.913 1.00 40.10 C ATOM 394 O LYS A 20 11.057 2.347 -7.608 1.00 32.24 O ATOM 395 CB LYS A 20 9.168 4.505 -6.164 1.00 42.44 C ATOM 396 CG LYS A 20 8.286 5.701 -6.478 1.00 11.33 C ATOM 397 CD LYS A 20 7.091 5.773 -5.543 1.00 30.24 C ATOM 398 CE LYS A 20 7.233 6.911 -4.543 1.00 24.43 C ATOM 399 NZ LYS A 20 8.159 6.559 -3.430 1.00 35.50 N ATOM 0 H LYS A 20 7.238 2.962 -5.875 1.00 34.40 H new ATOM 0 HA LYS A 20 8.907 3.639 -8.115 1.00 12.20 H new ATOM 0 HB2 LYS A 20 9.003 4.204 -5.129 1.00 42.44 H new ATOM 0 HB3 LYS A 20 10.213 4.803 -6.247 1.00 42.44 H new ATOM 0 HG2 LYS A 20 8.870 6.617 -6.394 1.00 11.33 H new ATOM 0 HG3 LYS A 20 7.939 5.638 -7.509 1.00 11.33 H new ATOM 0 HD2 LYS A 20 6.180 5.911 -6.125 1.00 30.24 H new ATOM 0 HD3 LYS A 20 6.988 4.828 -5.009 1.00 30.24 H new ATOM 0 HE2 LYS A 20 7.601 7.800 -5.055 1.00 24.43 H new ATOM 0 HE3 LYS A 20 6.253 7.161 -4.135 1.00 24.43 H new ATOM 0 HZ1 LYS A 20 8.229 7.360 -2.770 1.00 35.50 H new ATOM 0 HZ2 LYS A 20 7.795 5.726 -2.926 1.00 35.50 H new ATOM 0 HZ3 LYS A 20 9.101 6.345 -3.816 1.00 35.50 H new ATOM 413 N ILE A 21 9.853 1.347 -5.990 1.00 72.23 N ATOM 414 CA ILE A 21 10.849 0.313 -5.737 1.00 12.54 C ATOM 415 C ILE A 21 10.858 -0.726 -6.852 1.00 24.34 C ATOM 416 O ILE A 21 11.873 -1.378 -7.098 1.00 61.14 O ATOM 417 CB ILE A 21 10.595 -0.395 -4.393 1.00 12.35 C ATOM 418 CG1 ILE A 21 10.608 0.619 -3.247 1.00 3.41 C ATOM 419 CG2 ILE A 21 11.638 -1.478 -4.160 1.00 54.10 C ATOM 420 CD1 ILE A 21 10.102 0.057 -1.937 1.00 42.10 C ATOM 0 H ILE A 21 9.020 1.283 -5.405 1.00 72.23 H new ATOM 0 HA ILE A 21 11.818 0.810 -5.700 1.00 12.54 H new ATOM 0 HB ILE A 21 9.612 -0.865 -4.427 1.00 12.35 H new ATOM 0 HG12 ILE A 21 11.625 0.984 -3.107 1.00 3.41 H new ATOM 0 HG13 ILE A 21 9.996 1.477 -3.525 1.00 3.41 H new ATOM 0 HG21 ILE A 21 11.445 -1.969 -3.206 1.00 54.10 H new ATOM 0 HG22 ILE A 21 11.586 -2.212 -4.964 1.00 54.10 H new ATOM 0 HG23 ILE A 21 12.631 -1.029 -4.143 1.00 54.10 H new ATOM 0 HD11 ILE A 21 10.140 0.831 -1.170 1.00 42.10 H new ATOM 0 HD12 ILE A 21 9.074 -0.282 -2.060 1.00 42.10 H new ATOM 0 HD13 ILE A 21 10.728 -0.783 -1.636 1.00 42.10 H new ATOM 432 N PHE A 22 9.722 -0.875 -7.525 1.00 51.13 N ATOM 433 CA PHE A 22 9.600 -1.835 -8.616 1.00 13.52 C ATOM 434 C PHE A 22 9.717 -1.138 -9.968 1.00 73.13 C ATOM 435 O PHE A 22 9.030 -1.495 -10.926 1.00 30.40 O ATOM 436 CB PHE A 22 8.264 -2.575 -8.525 1.00 21.24 C ATOM 437 CG PHE A 22 8.204 -3.567 -7.399 1.00 61.00 C ATOM 438 CD1 PHE A 22 8.868 -4.780 -7.491 1.00 22.12 C ATOM 439 CD2 PHE A 22 7.483 -3.288 -6.249 1.00 62.25 C ATOM 440 CE1 PHE A 22 8.814 -5.695 -6.457 1.00 61.13 C ATOM 441 CE2 PHE A 22 7.427 -4.199 -5.211 1.00 55.14 C ATOM 442 CZ PHE A 22 8.093 -5.404 -5.315 1.00 50.11 C ATOM 0 H PHE A 22 8.873 -0.343 -7.334 1.00 51.13 H new ATOM 0 HA PHE A 22 10.413 -2.555 -8.526 1.00 13.52 H new ATOM 0 HB2 PHE A 22 7.462 -1.847 -8.400 1.00 21.24 H new ATOM 0 HB3 PHE A 22 8.080 -3.094 -9.466 1.00 21.24 H new ATOM 0 HD1 PHE A 22 9.434 -5.013 -8.381 1.00 22.12 H new ATOM 0 HD2 PHE A 22 6.959 -2.348 -6.163 1.00 62.25 H new ATOM 0 HE1 PHE A 22 9.335 -6.637 -6.542 1.00 61.13 H new ATOM 0 HE2 PHE A 22 6.863 -3.968 -4.319 1.00 55.14 H new ATOM 0 HZ PHE A 22 8.050 -6.118 -4.505 1.00 50.11 H new