USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=4 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+ -161:sc=-0.00295 (180deg=-0.502) 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+ 153:sc= -0.137 (180deg=-0.587) USER MOD Single : A 19 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.12) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 -11.540 -3.177 14.267 1.00 63.22 N ATOM 24 CA ARG A 2 -11.655 -1.863 13.646 1.00 62.43 C ATOM 25 C ARG A 2 -10.466 -1.591 12.727 1.00 55.01 C ATOM 26 O ARG A 2 -10.626 -1.056 11.630 1.00 55.34 O ATOM 27 CB ARG A 2 -11.745 -0.775 14.717 1.00 41.40 C ATOM 28 CG ARG A 2 -11.961 0.620 14.152 1.00 54.23 C ATOM 29 CD ARG A 2 -13.406 0.830 13.725 1.00 4.11 C ATOM 30 NE ARG A 2 -14.213 1.408 14.796 1.00 54.55 N ATOM 31 CZ ARG A 2 -15.390 1.992 14.595 1.00 3.10 C ATOM 32 NH1 ARG A 2 -15.891 2.075 13.370 1.00 12.02 N ATOM 33 NH2 ARG A 2 -16.066 2.495 15.620 1.00 41.43 N ATOM 0 HA ARG A 2 -12.566 -1.850 13.048 1.00 62.43 H new ATOM 0 HB2 ARG A 2 -12.563 -1.013 15.397 1.00 41.40 H new ATOM 0 HB3 ARG A 2 -10.828 -0.781 15.307 1.00 41.40 H new ATOM 0 HG2 ARG A 2 -11.690 1.363 14.902 1.00 54.23 H new ATOM 0 HG3 ARG A 2 -11.302 0.774 13.298 1.00 54.23 H new ATOM 0 HD2 ARG A 2 -13.435 1.485 12.854 1.00 4.11 H new ATOM 0 HD3 ARG A 2 -13.837 -0.124 13.421 1.00 4.11 H new ATOM 0 HE ARG A 2 -13.854 1.361 15.750 1.00 54.55 H new ATOM 0 HH11 ARG A 2 -15.373 1.690 12.580 1.00 12.02 H new ATOM 0 HH12 ARG A 2 -16.794 2.524 13.218 1.00 12.02 H new ATOM 0 HH21 ARG A 2 -15.683 2.434 16.563 1.00 41.43 H new ATOM 0 HH22 ARG A 2 -16.969 2.943 15.465 1.00 41.43 H new ATOM 47 N PHE A 3 -9.275 -1.961 13.185 1.00 44.24 N ATOM 48 CA PHE A 3 -8.059 -1.756 12.405 1.00 14.52 C ATOM 49 C PHE A 3 -8.108 -2.551 11.104 1.00 63.33 C ATOM 50 O PHE A 3 -7.451 -2.199 10.123 1.00 31.20 O ATOM 51 CB PHE A 3 -6.831 -2.163 13.219 1.00 34.44 C ATOM 52 CG PHE A 3 -6.679 -3.650 13.372 1.00 31.43 C ATOM 53 CD1 PHE A 3 -5.991 -4.389 12.425 1.00 72.53 C ATOM 54 CD2 PHE A 3 -7.223 -4.307 14.465 1.00 64.14 C ATOM 55 CE1 PHE A 3 -5.850 -5.758 12.563 1.00 23.00 C ATOM 56 CE2 PHE A 3 -7.084 -5.675 14.608 1.00 11.13 C ATOM 57 CZ PHE A 3 -6.396 -6.401 13.657 1.00 50.43 C ATOM 0 H PHE A 3 -9.125 -2.404 14.091 1.00 44.24 H new ATOM 0 HA PHE A 3 -7.988 -0.696 12.160 1.00 14.52 H new ATOM 0 HB2 PHE A 3 -5.938 -1.762 12.740 1.00 34.44 H new ATOM 0 HB3 PHE A 3 -6.893 -1.709 14.208 1.00 34.44 H new ATOM 0 HD1 PHE A 3 -5.560 -3.891 11.569 1.00 72.53 H new ATOM 0 HD2 PHE A 3 -7.761 -3.744 15.213 1.00 64.14 H new ATOM 0 HE1 PHE A 3 -5.313 -6.324 11.816 1.00 23.00 H new ATOM 0 HE2 PHE A 3 -7.514 -6.175 15.463 1.00 11.13 H new ATOM 0 HZ PHE A 3 -6.285 -7.470 13.768 1.00 50.43 H new ATOM 67 N LYS A 4 -8.888 -3.626 11.102 1.00 61.34 N ATOM 68 CA LYS A 4 -9.024 -4.473 9.924 1.00 43.35 C ATOM 69 C LYS A 4 -9.378 -3.642 8.695 1.00 11.31 C ATOM 70 O LYS A 4 -8.895 -3.905 7.593 1.00 42.41 O ATOM 71 CB LYS A 4 -10.095 -5.540 10.156 1.00 74.42 C ATOM 72 CG LYS A 4 -9.581 -6.962 10.002 1.00 12.10 C ATOM 73 CD LYS A 4 -10.711 -7.974 10.078 1.00 50.02 C ATOM 74 CE LYS A 4 -11.206 -8.362 8.693 1.00 60.21 C ATOM 75 NZ LYS A 4 -12.185 -7.376 8.158 1.00 54.21 N ATOM 0 H LYS A 4 -9.437 -3.932 11.905 1.00 61.34 H new ATOM 0 HA LYS A 4 -8.066 -4.962 9.748 1.00 43.35 H new ATOM 0 HB2 LYS A 4 -10.507 -5.418 11.158 1.00 74.42 H new ATOM 0 HB3 LYS A 4 -10.913 -5.380 9.454 1.00 74.42 H new ATOM 0 HG2 LYS A 4 -9.065 -7.062 9.047 1.00 12.10 H new ATOM 0 HG3 LYS A 4 -8.850 -7.172 10.783 1.00 12.10 H new ATOM 0 HD2 LYS A 4 -10.369 -8.864 10.606 1.00 50.02 H new ATOM 0 HD3 LYS A 4 -11.535 -7.558 10.657 1.00 50.02 H new ATOM 0 HE2 LYS A 4 -10.358 -8.438 8.012 1.00 60.21 H new ATOM 0 HE3 LYS A 4 -11.670 -9.348 8.736 1.00 60.21 H new ATOM 0 HZ1 LYS A 4 -12.733 -7.813 7.389 1.00 54.21 H new ATOM 0 HZ2 LYS A 4 -12.830 -7.080 8.918 1.00 54.21 H new ATOM 0 HZ3 LYS A 4 -11.677 -6.546 7.792 1.00 54.21 H new ATOM 89 N LYS A 5 -10.225 -2.636 8.890 1.00 33.31 N ATOM 90 CA LYS A 5 -10.643 -1.764 7.799 1.00 35.10 C ATOM 91 C LYS A 5 -9.478 -0.914 7.305 1.00 25.30 C ATOM 92 O LYS A 5 -9.397 -0.581 6.123 1.00 45.24 O ATOM 93 CB LYS A 5 -11.791 -0.860 8.254 1.00 51.14 C ATOM 94 CG LYS A 5 -13.146 -1.547 8.248 1.00 51.45 C ATOM 95 CD LYS A 5 -13.448 -2.197 9.588 1.00 4.33 C ATOM 96 CE LYS A 5 -14.939 -2.435 9.769 1.00 43.34 C ATOM 97 NZ LYS A 5 -15.211 -3.625 10.621 1.00 15.12 N ATOM 0 H LYS A 5 -10.635 -2.405 9.795 1.00 33.31 H new ATOM 0 HA LYS A 5 -10.986 -2.391 6.976 1.00 35.10 H new ATOM 0 HB2 LYS A 5 -11.581 -0.499 9.261 1.00 51.14 H new ATOM 0 HB3 LYS A 5 -11.833 0.014 7.604 1.00 51.14 H new ATOM 0 HG2 LYS A 5 -13.923 -0.819 8.012 1.00 51.45 H new ATOM 0 HG3 LYS A 5 -13.168 -2.303 7.463 1.00 51.45 H new ATOM 0 HD2 LYS A 5 -12.916 -3.145 9.662 1.00 4.33 H new ATOM 0 HD3 LYS A 5 -13.080 -1.561 10.393 1.00 4.33 H new ATOM 0 HE2 LYS A 5 -15.395 -1.554 10.220 1.00 43.34 H new ATOM 0 HE3 LYS A 5 -15.406 -2.572 8.794 1.00 43.34 H new ATOM 0 HZ1 LYS A 5 -16.238 -3.753 10.720 1.00 15.12 H new ATOM 0 HZ2 LYS A 5 -14.798 -4.471 10.179 1.00 15.12 H new ATOM 0 HZ3 LYS A 5 -14.787 -3.484 11.560 1.00 15.12 H new ATOM 111 N PHE A 6 -8.576 -0.567 8.218 1.00 44.01 N ATOM 112 CA PHE A 6 -7.414 0.244 7.874 1.00 3.34 C ATOM 113 C PHE A 6 -6.438 -0.543 7.005 1.00 74.54 C ATOM 114 O PHE A 6 -5.838 -0.002 6.077 1.00 20.20 O ATOM 115 CB PHE A 6 -6.709 0.727 9.143 1.00 24.01 C ATOM 116 CG PHE A 6 -5.389 1.394 8.879 1.00 62.41 C ATOM 117 CD1 PHE A 6 -5.300 2.462 8.002 1.00 14.33 C ATOM 118 CD2 PHE A 6 -4.237 0.952 9.509 1.00 71.20 C ATOM 119 CE1 PHE A 6 -4.088 3.078 7.757 1.00 4.25 C ATOM 120 CE2 PHE A 6 -3.021 1.563 9.269 1.00 1.52 C ATOM 121 CZ PHE A 6 -2.946 2.627 8.391 1.00 51.11 C ATOM 0 H PHE A 6 -8.628 -0.835 9.201 1.00 44.01 H new ATOM 0 HA PHE A 6 -7.761 1.108 7.308 1.00 3.34 H new ATOM 0 HB2 PHE A 6 -7.361 1.425 9.668 1.00 24.01 H new ATOM 0 HB3 PHE A 6 -6.551 -0.123 9.807 1.00 24.01 H new ATOM 0 HD1 PHE A 6 -6.189 2.818 7.503 1.00 14.33 H new ATOM 0 HD2 PHE A 6 -4.290 0.120 10.196 1.00 71.20 H new ATOM 0 HE1 PHE A 6 -4.033 3.911 7.071 1.00 4.25 H new ATOM 0 HE2 PHE A 6 -2.130 1.209 9.767 1.00 1.52 H new ATOM 0 HZ PHE A 6 -1.997 3.105 8.201 1.00 51.11 H new ATOM 131 N PHE A 7 -6.283 -1.827 7.315 1.00 61.32 N ATOM 132 CA PHE A 7 -5.379 -2.691 6.565 1.00 52.10 C ATOM 133 C PHE A 7 -5.659 -2.601 5.067 1.00 20.24 C ATOM 134 O PHE A 7 -4.763 -2.316 4.272 1.00 12.33 O ATOM 135 CB PHE A 7 -5.517 -4.140 7.034 1.00 33.50 C ATOM 136 CG PHE A 7 -4.561 -5.082 6.361 1.00 73.41 C ATOM 137 CD1 PHE A 7 -3.202 -4.813 6.339 1.00 11.14 C ATOM 138 CD2 PHE A 7 -5.021 -6.238 5.750 1.00 22.30 C ATOM 139 CE1 PHE A 7 -2.320 -5.678 5.720 1.00 73.23 C ATOM 140 CE2 PHE A 7 -4.143 -7.107 5.129 1.00 13.11 C ATOM 141 CZ PHE A 7 -2.791 -6.827 5.115 1.00 44.10 C ATOM 0 H PHE A 7 -6.772 -2.291 8.080 1.00 61.32 H new ATOM 0 HA PHE A 7 -4.359 -2.353 6.748 1.00 52.10 H new ATOM 0 HB2 PHE A 7 -5.357 -4.181 8.111 1.00 33.50 H new ATOM 0 HB3 PHE A 7 -6.537 -4.477 6.850 1.00 33.50 H new ATOM 0 HD1 PHE A 7 -2.828 -3.917 6.811 1.00 11.14 H new ATOM 0 HD2 PHE A 7 -6.077 -6.463 5.759 1.00 22.30 H new ATOM 0 HE1 PHE A 7 -1.263 -5.456 5.709 1.00 73.23 H new ATOM 0 HE2 PHE A 7 -4.514 -8.004 4.655 1.00 13.11 H new ATOM 0 HZ PHE A 7 -2.103 -7.505 4.632 1.00 44.10 H new ATOM 151 N LYS A 8 -6.908 -2.847 4.689 1.00 32.12 N ATOM 152 CA LYS A 8 -7.309 -2.794 3.288 1.00 52.21 C ATOM 153 C LYS A 8 -6.982 -1.434 2.680 1.00 1.21 C ATOM 154 O LYS A 8 -6.770 -1.317 1.472 1.00 25.34 O ATOM 155 CB LYS A 8 -8.807 -3.078 3.154 1.00 51.01 C ATOM 156 CG LYS A 8 -9.134 -4.552 2.988 1.00 43.52 C ATOM 157 CD LYS A 8 -8.678 -5.364 4.188 1.00 44.51 C ATOM 158 CE LYS A 8 -9.335 -6.735 4.216 1.00 24.33 C ATOM 159 NZ LYS A 8 -8.731 -7.659 3.217 1.00 44.45 N ATOM 0 H LYS A 8 -7.661 -3.085 5.334 1.00 32.12 H new ATOM 0 HA LYS A 8 -6.751 -3.558 2.747 1.00 52.21 H new ATOM 0 HB2 LYS A 8 -9.321 -2.698 4.037 1.00 51.01 H new ATOM 0 HB3 LYS A 8 -9.197 -2.529 2.297 1.00 51.01 H new ATOM 0 HG2 LYS A 8 -10.209 -4.674 2.852 1.00 43.52 H new ATOM 0 HG3 LYS A 8 -8.654 -4.933 2.087 1.00 43.52 H new ATOM 0 HD2 LYS A 8 -7.594 -5.479 4.160 1.00 44.51 H new ATOM 0 HD3 LYS A 8 -8.918 -4.826 5.105 1.00 44.51 H new ATOM 0 HE2 LYS A 8 -9.238 -7.164 5.213 1.00 24.33 H new ATOM 0 HE3 LYS A 8 -10.402 -6.631 4.016 1.00 24.33 H new ATOM 0 HZ1 LYS A 8 -9.206 -8.583 3.267 1.00 44.45 H new ATOM 0 HZ2 LYS A 8 -8.846 -7.262 2.263 1.00 44.45 H new ATOM 0 HZ3 LYS A 8 -7.719 -7.779 3.422 1.00 44.45 H new ATOM 173 N LYS A 9 -6.942 -0.408 3.523 1.00 71.23 N ATOM 174 CA LYS A 9 -6.638 0.944 3.070 1.00 64.34 C ATOM 175 C LYS A 9 -5.136 1.126 2.870 1.00 50.33 C ATOM 176 O LYS A 9 -4.703 1.827 1.955 1.00 60.22 O ATOM 177 CB LYS A 9 -7.156 1.970 4.080 1.00 3.53 C ATOM 178 CG LYS A 9 -7.212 3.386 3.533 1.00 13.44 C ATOM 179 CD LYS A 9 -6.047 4.225 4.032 1.00 61.03 C ATOM 180 CE LYS A 9 -6.422 5.016 5.276 1.00 20.20 C ATOM 181 NZ LYS A 9 -7.220 6.227 4.943 1.00 52.11 N ATOM 0 H LYS A 9 -7.117 -0.487 4.525 1.00 71.23 H new ATOM 0 HA LYS A 9 -7.136 1.101 2.113 1.00 64.34 H new ATOM 0 HB2 LYS A 9 -8.154 1.675 4.406 1.00 3.53 H new ATOM 0 HB3 LYS A 9 -6.515 1.955 4.962 1.00 3.53 H new ATOM 0 HG2 LYS A 9 -7.200 3.357 2.443 1.00 13.44 H new ATOM 0 HG3 LYS A 9 -8.151 3.854 3.828 1.00 13.44 H new ATOM 0 HD2 LYS A 9 -5.199 3.577 4.254 1.00 61.03 H new ATOM 0 HD3 LYS A 9 -5.728 4.910 3.246 1.00 61.03 H new ATOM 0 HE2 LYS A 9 -6.993 4.380 5.953 1.00 20.20 H new ATOM 0 HE3 LYS A 9 -5.516 5.312 5.805 1.00 20.20 H new ATOM 0 HZ1 LYS A 9 -7.456 6.739 5.817 1.00 52.11 H new ATOM 0 HZ2 LYS A 9 -6.666 6.847 4.318 1.00 52.11 H new ATOM 0 HZ3 LYS A 9 -8.097 5.943 4.461 1.00 52.11 H new ATOM 195 N VAL A 10 -4.348 0.489 3.728 1.00 24.14 N ATOM 196 CA VAL A 10 -2.894 0.578 3.643 1.00 34.05 C ATOM 197 C VAL A 10 -2.377 -0.080 2.369 1.00 31.32 C ATOM 198 O VAL A 10 -1.373 0.347 1.800 1.00 24.11 O ATOM 199 CB VAL A 10 -2.220 -0.082 4.860 1.00 24.23 C ATOM 200 CG1 VAL A 10 -0.737 0.259 4.899 1.00 52.53 C ATOM 201 CG2 VAL A 10 -2.907 0.346 6.148 1.00 42.30 C ATOM 0 H VAL A 10 -4.691 -0.095 4.491 1.00 24.14 H new ATOM 0 HA VAL A 10 -2.641 1.638 3.628 1.00 34.05 H new ATOM 0 HB VAL A 10 -2.318 -1.163 4.765 1.00 24.23 H new ATOM 0 HG11 VAL A 10 -0.277 -0.216 5.766 1.00 52.53 H new ATOM 0 HG12 VAL A 10 -0.257 -0.102 3.990 1.00 52.53 H new ATOM 0 HG13 VAL A 10 -0.614 1.340 4.970 1.00 52.53 H new ATOM 0 HG21 VAL A 10 -2.417 -0.130 6.997 1.00 42.30 H new ATOM 0 HG22 VAL A 10 -2.842 1.429 6.252 1.00 42.30 H new ATOM 0 HG23 VAL A 10 -3.955 0.046 6.119 1.00 42.30 H new ATOM 211 N LYS A 11 -3.070 -1.123 1.926 1.00 41.23 N ATOM 212 CA LYS A 11 -2.684 -1.841 0.717 1.00 65.21 C ATOM 213 C LYS A 11 -2.788 -0.939 -0.509 1.00 54.13 C ATOM 214 O LYS A 11 -2.030 -1.086 -1.467 1.00 53.42 O ATOM 215 CB LYS A 11 -3.564 -3.079 0.531 1.00 51.32 C ATOM 216 CG LYS A 11 -3.550 -4.020 1.722 1.00 32.11 C ATOM 217 CD LYS A 11 -3.023 -5.394 1.342 1.00 55.32 C ATOM 218 CE LYS A 11 -3.980 -6.118 0.407 1.00 35.11 C ATOM 219 NZ LYS A 11 -3.258 -6.834 -0.681 1.00 45.00 N ATOM 0 H LYS A 11 -3.903 -1.490 2.386 1.00 41.23 H new ATOM 0 HA LYS A 11 -1.646 -2.155 0.827 1.00 65.21 H new ATOM 0 HB2 LYS A 11 -4.589 -2.761 0.342 1.00 51.32 H new ATOM 0 HB3 LYS A 11 -3.231 -3.621 -0.354 1.00 51.32 H new ATOM 0 HG2 LYS A 11 -2.930 -3.598 2.513 1.00 32.11 H new ATOM 0 HG3 LYS A 11 -4.559 -4.115 2.124 1.00 32.11 H new ATOM 0 HD2 LYS A 11 -2.050 -5.292 0.861 1.00 55.32 H new ATOM 0 HD3 LYS A 11 -2.872 -5.989 2.243 1.00 55.32 H new ATOM 0 HE2 LYS A 11 -4.576 -6.831 0.978 1.00 35.11 H new ATOM 0 HE3 LYS A 11 -4.674 -5.400 -0.029 1.00 35.11 H new ATOM 0 HZ1 LYS A 11 -3.945 -7.314 -1.296 1.00 45.00 H new ATOM 0 HZ2 LYS A 11 -2.710 -6.151 -1.242 1.00 45.00 H new ATOM 0 HZ3 LYS A 11 -2.614 -7.537 -0.266 1.00 45.00 H new ATOM 233 N LYS A 12 -3.732 -0.006 -0.471 1.00 12.45 N ATOM 234 CA LYS A 12 -3.937 0.923 -1.577 1.00 64.14 C ATOM 235 C LYS A 12 -2.824 1.966 -1.623 1.00 41.43 C ATOM 236 O LYS A 12 -2.205 2.180 -2.666 1.00 4.23 O ATOM 237 CB LYS A 12 -5.295 1.615 -1.446 1.00 31.23 C ATOM 238 CG LYS A 12 -6.460 0.763 -1.918 1.00 45.31 C ATOM 239 CD LYS A 12 -7.186 1.409 -3.087 1.00 64.33 C ATOM 240 CE LYS A 12 -7.983 0.387 -3.881 1.00 43.04 C ATOM 241 NZ LYS A 12 -9.383 0.837 -4.117 1.00 61.44 N ATOM 0 H LYS A 12 -4.369 0.128 0.315 1.00 12.45 H new ATOM 0 HA LYS A 12 -3.917 0.353 -2.506 1.00 64.14 H new ATOM 0 HB2 LYS A 12 -5.455 1.888 -0.403 1.00 31.23 H new ATOM 0 HB3 LYS A 12 -5.278 2.542 -2.019 1.00 31.23 H new ATOM 0 HG2 LYS A 12 -6.096 -0.221 -2.214 1.00 45.31 H new ATOM 0 HG3 LYS A 12 -7.158 0.611 -1.095 1.00 45.31 H new ATOM 0 HD2 LYS A 12 -7.855 2.186 -2.717 1.00 64.33 H new ATOM 0 HD3 LYS A 12 -6.463 1.896 -3.741 1.00 64.33 H new ATOM 0 HE2 LYS A 12 -7.493 0.208 -4.838 1.00 43.04 H new ATOM 0 HE3 LYS A 12 -7.992 -0.562 -3.345 1.00 43.04 H new ATOM 0 HZ1 LYS A 12 -9.893 0.113 -4.662 1.00 61.44 H new ATOM 0 HZ2 LYS A 12 -9.859 0.983 -3.204 1.00 61.44 H new ATOM 0 HZ3 LYS A 12 -9.375 1.730 -4.650 1.00 61.44 H new ATOM 255 N SER A 13 -2.576 2.610 -0.488 1.00 65.02 N ATOM 256 CA SER A 13 -1.539 3.633 -0.401 1.00 74.11 C ATOM 257 C SER A 13 -0.154 3.018 -0.571 1.00 74.25 C ATOM 258 O SER A 13 0.622 3.435 -1.432 1.00 73.03 O ATOM 259 CB SER A 13 -1.625 4.361 0.941 1.00 31.13 C ATOM 260 OG SER A 13 -2.669 5.320 0.936 1.00 63.40 O ATOM 0 H SER A 13 -3.078 2.442 0.384 1.00 65.02 H new ATOM 0 HA SER A 13 -1.700 4.349 -1.207 1.00 74.11 H new ATOM 0 HB2 SER A 13 -1.794 3.639 1.740 1.00 31.13 H new ATOM 0 HB3 SER A 13 -0.676 4.853 1.152 1.00 31.13 H new ATOM 0 HG SER A 13 -2.704 5.770 1.806 1.00 63.40 H new ATOM 266 N VAL A 14 0.151 2.022 0.255 1.00 2.14 N ATOM 267 CA VAL A 14 1.442 1.347 0.197 1.00 4.44 C ATOM 268 C VAL A 14 1.729 0.830 -1.208 1.00 72.10 C ATOM 269 O VAL A 14 2.879 0.794 -1.647 1.00 34.34 O ATOM 270 CB VAL A 14 1.507 0.171 1.189 1.00 5.31 C ATOM 271 CG1 VAL A 14 2.747 -0.672 0.938 1.00 43.32 C ATOM 272 CG2 VAL A 14 1.480 0.682 2.622 1.00 53.20 C ATOM 0 H VAL A 14 -0.479 1.665 0.973 1.00 2.14 H new ATOM 0 HA VAL A 14 2.197 2.084 0.471 1.00 4.44 H new ATOM 0 HB VAL A 14 0.632 -0.460 1.036 1.00 5.31 H new ATOM 0 HG11 VAL A 14 2.775 -1.498 1.649 1.00 43.32 H new ATOM 0 HG12 VAL A 14 2.719 -1.068 -0.077 1.00 43.32 H new ATOM 0 HG13 VAL A 14 3.637 -0.056 1.062 1.00 43.32 H new ATOM 0 HG21 VAL A 14 1.527 -0.162 3.310 1.00 53.20 H new ATOM 0 HG22 VAL A 14 2.335 1.336 2.791 1.00 53.20 H new ATOM 0 HG23 VAL A 14 0.558 1.239 2.792 1.00 53.20 H new ATOM 282 N LYS A 15 0.675 0.429 -1.911 1.00 11.21 N ATOM 283 CA LYS A 15 0.810 -0.086 -3.268 1.00 50.54 C ATOM 284 C LYS A 15 1.618 0.874 -4.136 1.00 61.23 C ATOM 285 O LYS A 15 2.492 0.455 -4.895 1.00 73.12 O ATOM 286 CB LYS A 15 -0.570 -0.314 -3.889 1.00 25.21 C ATOM 287 CG LYS A 15 -0.928 -1.781 -4.054 1.00 44.03 C ATOM 288 CD LYS A 15 -2.324 -1.952 -4.629 1.00 71.44 C ATOM 289 CE LYS A 15 -2.676 -3.422 -4.806 1.00 1.23 C ATOM 290 NZ LYS A 15 -3.569 -3.640 -5.978 1.00 54.13 N ATOM 0 H LYS A 15 -0.283 0.451 -1.562 1.00 11.21 H new ATOM 0 HA LYS A 15 1.340 -1.037 -3.218 1.00 50.54 H new ATOM 0 HB2 LYS A 15 -1.324 0.167 -3.266 1.00 25.21 H new ATOM 0 HB3 LYS A 15 -0.605 0.172 -4.864 1.00 25.21 H new ATOM 0 HG2 LYS A 15 -0.202 -2.262 -4.709 1.00 44.03 H new ATOM 0 HG3 LYS A 15 -0.867 -2.282 -3.088 1.00 44.03 H new ATOM 0 HD2 LYS A 15 -3.051 -1.479 -3.969 1.00 71.44 H new ATOM 0 HD3 LYS A 15 -2.388 -1.443 -5.591 1.00 71.44 H new ATOM 0 HE2 LYS A 15 -1.762 -4.002 -4.933 1.00 1.23 H new ATOM 0 HE3 LYS A 15 -3.164 -3.790 -3.904 1.00 1.23 H new ATOM 0 HZ1 LYS A 15 -3.786 -4.653 -6.065 1.00 54.13 H new ATOM 0 HZ2 LYS A 15 -4.452 -3.107 -5.846 1.00 54.13 H new ATOM 0 HZ3 LYS A 15 -3.093 -3.312 -6.843 1.00 54.13 H new ATOM 304 N LYS A 16 1.321 2.164 -4.019 1.00 34.41 N ATOM 305 CA LYS A 16 2.020 3.184 -4.790 1.00 22.02 C ATOM 306 C LYS A 16 3.475 3.300 -4.345 1.00 74.11 C ATOM 307 O LYS A 16 4.348 3.664 -5.133 1.00 50.31 O ATOM 308 CB LYS A 16 1.320 4.536 -4.639 1.00 24.25 C ATOM 309 CG LYS A 16 0.118 4.704 -5.551 1.00 33.13 C ATOM 310 CD LYS A 16 -0.618 6.003 -5.270 1.00 31.24 C ATOM 311 CE LYS A 16 -2.103 5.881 -5.580 1.00 23.34 C ATOM 312 NZ LYS A 16 -2.777 4.901 -4.686 1.00 13.05 N ATOM 0 H LYS A 16 0.600 2.528 -3.396 1.00 34.41 H new ATOM 0 HA LYS A 16 2.001 2.888 -5.839 1.00 22.02 H new ATOM 0 HB2 LYS A 16 1.000 4.656 -3.604 1.00 24.25 H new ATOM 0 HB3 LYS A 16 2.036 5.331 -4.845 1.00 24.25 H new ATOM 0 HG2 LYS A 16 0.444 4.687 -6.591 1.00 33.13 H new ATOM 0 HG3 LYS A 16 -0.562 3.863 -5.417 1.00 33.13 H new ATOM 0 HD2 LYS A 16 -0.485 6.279 -4.224 1.00 31.24 H new ATOM 0 HD3 LYS A 16 -0.185 6.805 -5.868 1.00 31.24 H new ATOM 0 HE2 LYS A 16 -2.578 6.856 -5.473 1.00 23.34 H new ATOM 0 HE3 LYS A 16 -2.233 5.575 -6.618 1.00 23.34 H new ATOM 0 HZ1 LYS A 16 -3.781 5.153 -4.589 1.00 13.05 H new ATOM 0 HZ2 LYS A 16 -2.697 3.947 -5.093 1.00 13.05 H new ATOM 0 HZ3 LYS A 16 -2.324 4.916 -3.750 1.00 13.05 H new ATOM 326 N ARG A 17 3.729 2.986 -3.079 1.00 4.44 N ATOM 327 CA ARG A 17 5.078 3.056 -2.531 1.00 73.42 C ATOM 328 C ARG A 17 6.012 2.097 -3.263 1.00 21.11 C ATOM 329 O ARG A 17 7.108 2.478 -3.678 1.00 71.10 O ATOM 330 CB ARG A 17 5.062 2.726 -1.037 1.00 14.54 C ATOM 331 CG ARG A 17 5.720 3.788 -0.171 1.00 13.33 C ATOM 332 CD ARG A 17 4.788 4.966 0.071 1.00 54.13 C ATOM 333 NE ARG A 17 5.002 5.573 1.381 1.00 42.24 N ATOM 334 CZ ARG A 17 4.372 6.666 1.796 1.00 5.43 C ATOM 335 NH1 ARG A 17 3.492 7.268 1.008 1.00 42.31 N ATOM 336 NH2 ARG A 17 4.621 7.159 3.003 1.00 64.02 N ATOM 0 H ARG A 17 3.019 2.681 -2.414 1.00 4.44 H new ATOM 0 HA ARG A 17 5.447 4.072 -2.669 1.00 73.42 H new ATOM 0 HB2 ARG A 17 4.029 2.594 -0.714 1.00 14.54 H new ATOM 0 HB3 ARG A 17 5.569 1.774 -0.878 1.00 14.54 H new ATOM 0 HG2 ARG A 17 6.011 3.351 0.784 1.00 13.33 H new ATOM 0 HG3 ARG A 17 6.633 4.138 -0.653 1.00 13.33 H new ATOM 0 HD2 ARG A 17 4.942 5.716 -0.705 1.00 54.13 H new ATOM 0 HD3 ARG A 17 3.753 4.632 -0.009 1.00 54.13 H new ATOM 0 HE ARG A 17 5.672 5.134 2.012 1.00 42.24 H new ATOM 0 HH11 ARG A 17 3.297 6.892 0.080 1.00 42.31 H new ATOM 0 HH12 ARG A 17 3.010 8.107 1.330 1.00 42.31 H new ATOM 0 HH21 ARG A 17 5.297 6.698 3.613 1.00 64.02 H new ATOM 0 HH22 ARG A 17 4.137 7.999 3.321 1.00 64.02 H new ATOM 350 N LEU A 18 5.572 0.854 -3.419 1.00 31.11 N ATOM 351 CA LEU A 18 6.369 -0.160 -4.101 1.00 61.01 C ATOM 352 C LEU A 18 6.647 0.247 -5.545 1.00 24.40 C ATOM 353 O LEU A 18 7.641 -0.171 -6.140 1.00 32.33 O ATOM 354 CB LEU A 18 5.650 -1.509 -4.070 1.00 74.03 C ATOM 355 CG LEU A 18 5.791 -2.315 -2.778 1.00 71.14 C ATOM 356 CD1 LEU A 18 4.471 -2.976 -2.414 1.00 21.04 C ATOM 357 CD2 LEU A 18 6.890 -3.358 -2.918 1.00 63.32 C ATOM 0 H LEU A 18 4.668 0.523 -3.083 1.00 31.11 H new ATOM 0 HA LEU A 18 7.321 -0.251 -3.578 1.00 61.01 H new ATOM 0 HB2 LEU A 18 4.589 -1.337 -4.254 1.00 74.03 H new ATOM 0 HB3 LEU A 18 6.022 -2.116 -4.896 1.00 74.03 H new ATOM 0 HG LEU A 18 6.065 -1.632 -1.974 1.00 71.14 H new ATOM 0 HD11 LEU A 18 4.591 -3.545 -1.492 1.00 21.04 H new ATOM 0 HD12 LEU A 18 3.708 -2.211 -2.271 1.00 21.04 H new ATOM 0 HD13 LEU A 18 4.166 -3.647 -3.217 1.00 21.04 H new ATOM 0 HD21 LEU A 18 6.977 -3.922 -1.989 1.00 63.32 H new ATOM 0 HD22 LEU A 18 6.645 -4.038 -3.734 1.00 63.32 H new ATOM 0 HD23 LEU A 18 7.837 -2.862 -3.131 1.00 63.32 H new ATOM 369 N LYS A 19 5.764 1.068 -6.104 1.00 63.40 N ATOM 370 CA LYS A 19 5.915 1.536 -7.477 1.00 60.41 C ATOM 371 C LYS A 19 7.301 2.133 -7.698 1.00 3.30 C ATOM 372 O LYS A 19 7.840 2.081 -8.803 1.00 25.21 O ATOM 373 CB LYS A 19 4.841 2.575 -7.804 1.00 32.13 C ATOM 374 CG LYS A 19 4.694 2.850 -9.290 1.00 42.13 C ATOM 375 CD LYS A 19 3.239 2.802 -9.725 1.00 54.41 C ATOM 376 CE LYS A 19 2.959 3.790 -10.847 1.00 1.04 C ATOM 377 NZ LYS A 19 3.909 3.625 -11.982 1.00 33.15 N ATOM 0 H LYS A 19 4.936 1.423 -5.627 1.00 63.40 H new ATOM 0 HA LYS A 19 5.797 0.680 -8.142 1.00 60.41 H new ATOM 0 HB2 LYS A 19 3.884 2.233 -7.410 1.00 32.13 H new ATOM 0 HB3 LYS A 19 5.081 3.507 -7.292 1.00 32.13 H new ATOM 0 HG2 LYS A 19 5.112 3.829 -9.523 1.00 42.13 H new ATOM 0 HG3 LYS A 19 5.268 2.116 -9.855 1.00 42.13 H new ATOM 0 HD2 LYS A 19 2.990 1.794 -10.056 1.00 54.41 H new ATOM 0 HD3 LYS A 19 2.596 3.025 -8.874 1.00 54.41 H new ATOM 0 HE2 LYS A 19 1.939 3.653 -11.205 1.00 1.04 H new ATOM 0 HE3 LYS A 19 3.028 4.807 -10.461 1.00 1.04 H new ATOM 0 HZ1 LYS A 19 3.577 4.180 -12.796 1.00 33.15 H new ATOM 0 HZ2 LYS A 19 4.852 3.959 -11.697 1.00 33.15 H new ATOM 0 HZ3 LYS A 19 3.963 2.621 -12.246 1.00 33.15 H new ATOM 391 N LYS A 20 7.872 2.699 -6.641 1.00 13.34 N ATOM 392 CA LYS A 20 9.196 3.305 -6.718 1.00 72.52 C ATOM 393 C LYS A 20 10.286 2.239 -6.668 1.00 21.21 C ATOM 394 O LYS A 20 11.330 2.376 -7.305 1.00 64.04 O ATOM 395 CB LYS A 20 9.391 4.303 -5.575 1.00 34.45 C ATOM 396 CG LYS A 20 8.821 5.680 -5.865 1.00 22.10 C ATOM 397 CD LYS A 20 9.895 6.635 -6.359 1.00 24.45 C ATOM 398 CE LYS A 20 9.294 7.799 -7.130 1.00 1.45 C ATOM 399 NZ LYS A 20 10.275 8.903 -7.322 1.00 2.31 N ATOM 0 H LYS A 20 7.438 2.751 -5.719 1.00 13.34 H new ATOM 0 HA LYS A 20 9.271 3.833 -7.669 1.00 72.52 H new ATOM 0 HB2 LYS A 20 8.922 3.907 -4.674 1.00 34.45 H new ATOM 0 HB3 LYS A 20 10.456 4.397 -5.364 1.00 34.45 H new ATOM 0 HG2 LYS A 20 8.033 5.598 -6.614 1.00 22.10 H new ATOM 0 HG3 LYS A 20 8.362 6.083 -4.962 1.00 22.10 H new ATOM 0 HD2 LYS A 20 10.464 7.015 -5.510 1.00 24.45 H new ATOM 0 HD3 LYS A 20 10.596 6.097 -6.998 1.00 24.45 H new ATOM 0 HE2 LYS A 20 8.946 7.450 -8.102 1.00 1.45 H new ATOM 0 HE3 LYS A 20 8.422 8.177 -6.596 1.00 1.45 H new ATOM 0 HZ1 LYS A 20 9.827 9.678 -7.852 1.00 2.31 H new ATOM 0 HZ2 LYS A 20 10.589 9.254 -6.395 1.00 2.31 H new ATOM 0 HZ3 LYS A 20 11.096 8.549 -7.854 1.00 2.31 H new ATOM 413 N ILE A 21 10.035 1.178 -5.909 1.00 40.02 N ATOM 414 CA ILE A 21 10.993 0.088 -5.779 1.00 23.11 C ATOM 415 C ILE A 21 11.062 -0.739 -7.058 1.00 42.14 C ATOM 416 O ILE A 21 12.083 -1.360 -7.355 1.00 72.42 O ATOM 417 CB ILE A 21 10.637 -0.838 -4.601 1.00 62.41 C ATOM 418 CG1 ILE A 21 10.588 -0.043 -3.295 1.00 14.00 C ATOM 419 CG2 ILE A 21 11.643 -1.975 -4.498 1.00 1.03 C ATOM 420 CD1 ILE A 21 10.014 -0.823 -2.134 1.00 22.40 C ATOM 0 H ILE A 21 9.176 1.050 -5.375 1.00 40.02 H new ATOM 0 HA ILE A 21 11.965 0.544 -5.591 1.00 23.11 H new ATOM 0 HB ILE A 21 9.651 -1.266 -4.780 1.00 62.41 H new ATOM 0 HG12 ILE A 21 11.596 0.283 -3.040 1.00 14.00 H new ATOM 0 HG13 ILE A 21 9.991 0.856 -3.449 1.00 14.00 H new ATOM 0 HG21 ILE A 21 11.378 -2.621 -3.661 1.00 1.03 H new ATOM 0 HG22 ILE A 21 11.633 -2.555 -5.421 1.00 1.03 H new ATOM 0 HG23 ILE A 21 12.640 -1.565 -4.338 1.00 1.03 H new ATOM 0 HD11 ILE A 21 10.010 -0.197 -1.242 1.00 22.40 H new ATOM 0 HD12 ILE A 21 8.994 -1.127 -2.369 1.00 22.40 H new ATOM 0 HD13 ILE A 21 10.624 -1.708 -1.954 1.00 22.40 H new ATOM 432 N PHE A 22 9.970 -0.741 -7.815 1.00 52.13 N ATOM 433 CA PHE A 22 9.906 -1.491 -9.064 1.00 41.43 C ATOM 434 C PHE A 22 10.130 -0.572 -10.262 1.00 54.42 C ATOM 435 O PHE A 22 9.527 -0.754 -11.320 1.00 10.20 O ATOM 436 CB PHE A 22 8.554 -2.195 -9.193 1.00 72.30 C ATOM 437 CG PHE A 22 8.386 -3.348 -8.244 1.00 24.23 C ATOM 438 CD1 PHE A 22 9.039 -4.548 -8.469 1.00 71.54 C ATOM 439 CD2 PHE A 22 7.577 -3.230 -7.126 1.00 15.54 C ATOM 440 CE1 PHE A 22 8.885 -5.611 -7.598 1.00 3.24 C ATOM 441 CE2 PHE A 22 7.419 -4.288 -6.251 1.00 42.43 C ATOM 442 CZ PHE A 22 8.075 -5.479 -6.487 1.00 73.43 C ATOM 0 H PHE A 22 9.117 -0.231 -7.585 1.00 52.13 H new ATOM 0 HA PHE A 22 10.698 -2.240 -9.050 1.00 41.43 H new ATOM 0 HB2 PHE A 22 7.758 -1.471 -9.017 1.00 72.30 H new ATOM 0 HB3 PHE A 22 8.437 -2.556 -10.215 1.00 72.30 H new ATOM 0 HD1 PHE A 22 9.676 -4.655 -9.335 1.00 71.54 H new ATOM 0 HD2 PHE A 22 7.063 -2.299 -6.936 1.00 15.54 H new ATOM 0 HE1 PHE A 22 9.397 -6.543 -7.786 1.00 3.24 H new ATOM 0 HE2 PHE A 22 6.783 -4.183 -5.384 1.00 42.43 H new ATOM 0 HZ PHE A 22 7.955 -6.307 -5.804 1.00 73.43 H new