USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 172 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 1 ARG N :NH3+ -150:sc= -0.0422 (180deg=-0.6) USER MOD Single : A 9 LYS NZ :NH3+ -137:sc= -0.128 (180deg=-1.49!) USER MOD Single : A 12 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.27) USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= -0.121 (180deg=-0.609) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.369 0.475 -1.234 1.00 15.21 N ATOM 2 CA ARG A 1 1.163 -0.344 -1.270 1.00 52.41 C ATOM 3 C ARG A 1 0.227 0.116 -2.385 1.00 21.45 C ATOM 4 O ARG A 1 -0.427 -0.699 -3.035 1.00 25.31 O ATOM 5 CB ARG A 1 0.439 -0.283 0.076 1.00 15.50 C ATOM 6 CG ARG A 1 0.803 -1.420 1.016 1.00 74.43 C ATOM 7 CD ARG A 1 2.056 -1.103 1.816 1.00 42.33 C ATOM 8 NE ARG A 1 1.878 0.068 2.671 1.00 72.23 N ATOM 9 CZ ARG A 1 2.868 0.645 3.342 1.00 11.22 C ATOM 10 NH1 ARG A 1 4.100 0.163 3.258 1.00 61.02 N ATOM 11 NH2 ARG A 1 2.627 1.708 4.100 1.00 75.54 N ATOM 0 H1 ARG A 1 3.165 -0.094 -0.881 1.00 15.21 H new ATOM 0 H2 ARG A 1 2.585 0.817 -2.192 1.00 15.21 H new ATOM 0 H3 ARG A 1 2.218 1.288 -0.603 1.00 15.21 H new ATOM 0 HA ARG A 1 1.459 -1.374 -1.469 1.00 52.41 H new ATOM 0 HB2 ARG A 1 0.670 0.666 0.560 1.00 15.50 H new ATOM 0 HB3 ARG A 1 -0.637 -0.298 -0.099 1.00 15.50 H new ATOM 0 HG2 ARG A 1 -0.026 -1.610 1.697 1.00 74.43 H new ATOM 0 HG3 ARG A 1 0.959 -2.333 0.441 1.00 74.43 H new ATOM 0 HD2 ARG A 1 2.321 -1.963 2.430 1.00 42.33 H new ATOM 0 HD3 ARG A 1 2.888 -0.930 1.133 1.00 42.33 H new ATOM 0 HE ARG A 1 0.942 0.464 2.757 1.00 72.23 H new ATOM 0 HH11 ARG A 1 4.290 -0.653 2.677 1.00 61.02 H new ATOM 0 HH12 ARG A 1 4.858 0.609 3.775 1.00 61.02 H new ATOM 0 HH21 ARG A 1 1.681 2.082 4.167 1.00 75.54 H new ATOM 0 HH22 ARG A 1 3.388 2.150 4.615 1.00 75.54 H new ATOM 25 N ALA A 2 0.168 1.426 -2.598 1.00 42.03 N ATOM 26 CA ALA A 2 -0.686 1.993 -3.634 1.00 42.43 C ATOM 27 C ALA A 2 -0.018 3.192 -4.300 1.00 74.25 C ATOM 28 O ALA A 2 -0.258 4.339 -3.921 1.00 41.01 O ATOM 29 CB ALA A 2 -2.031 2.394 -3.048 1.00 53.51 C ATOM 0 H ALA A 2 0.701 2.115 -2.067 1.00 42.03 H new ATOM 0 HA ALA A 2 -0.847 1.230 -4.396 1.00 42.43 H new ATOM 0 HB1 ALA A 2 -2.659 2.816 -3.833 1.00 53.51 H new ATOM 0 HB2 ALA A 2 -2.520 1.516 -2.625 1.00 53.51 H new ATOM 0 HB3 ALA A 2 -1.880 3.138 -2.265 1.00 53.51 H new ATOM 35 N LEU A 3 0.820 2.919 -5.294 1.00 52.43 N ATOM 36 CA LEU A 3 1.523 3.976 -6.013 1.00 61.05 C ATOM 37 C LEU A 3 0.891 4.219 -7.380 1.00 74.51 C ATOM 38 O LEU A 3 1.553 4.685 -8.308 1.00 34.35 O ATOM 39 CB LEU A 3 2.999 3.612 -6.180 1.00 24.45 C ATOM 40 CG LEU A 3 3.304 2.468 -7.147 1.00 73.44 C ATOM 41 CD1 LEU A 3 4.271 2.926 -8.228 1.00 74.31 C ATOM 42 CD2 LEU A 3 3.868 1.270 -6.397 1.00 71.11 C ATOM 0 H LEU A 3 1.029 1.976 -5.620 1.00 52.43 H new ATOM 0 HA LEU A 3 1.444 4.893 -5.428 1.00 61.05 H new ATOM 0 HB2 LEU A 3 3.535 4.499 -6.518 1.00 24.45 H new ATOM 0 HB3 LEU A 3 3.401 3.350 -5.201 1.00 24.45 H new ATOM 0 HG LEU A 3 2.373 2.165 -7.626 1.00 73.44 H new ATOM 0 HD11 LEU A 3 4.476 2.098 -8.907 1.00 74.31 H new ATOM 0 HD12 LEU A 3 3.829 3.752 -8.786 1.00 74.31 H new ATOM 0 HD13 LEU A 3 5.202 3.257 -7.767 1.00 74.31 H new ATOM 0 HD21 LEU A 3 4.079 0.466 -7.102 1.00 71.11 H new ATOM 0 HD22 LEU A 3 4.789 1.559 -5.890 1.00 71.11 H new ATOM 0 HD23 LEU A 3 3.141 0.926 -5.661 1.00 71.11 H new ATOM 54 N ARG A 4 -0.395 3.901 -7.496 1.00 43.03 N ATOM 55 CA ARG A 4 -1.117 4.085 -8.749 1.00 40.42 C ATOM 56 C ARG A 4 -1.377 5.565 -9.014 1.00 13.50 C ATOM 57 O ARG A 4 -1.095 6.071 -10.100 1.00 70.15 O ATOM 58 CB ARG A 4 -2.442 3.322 -8.716 1.00 20.50 C ATOM 59 CG ARG A 4 -2.325 1.879 -9.181 1.00 13.21 C ATOM 60 CD ARG A 4 -1.558 1.031 -8.179 1.00 2.23 C ATOM 61 NE ARG A 4 -1.852 -0.392 -8.327 1.00 2.41 N ATOM 62 CZ ARG A 4 -1.298 -1.164 -9.255 1.00 4.22 C ATOM 63 NH1 ARG A 4 -0.425 -0.653 -10.112 1.00 64.11 N ATOM 64 NH2 ARG A 4 -1.616 -2.450 -9.326 1.00 40.02 N ATOM 0 H ARG A 4 -0.957 3.515 -6.738 1.00 43.03 H new ATOM 0 HA ARG A 4 -0.499 3.692 -9.556 1.00 40.42 H new ATOM 0 HB2 ARG A 4 -2.835 3.337 -7.699 1.00 20.50 H new ATOM 0 HB3 ARG A 4 -3.166 3.840 -9.345 1.00 20.50 H new ATOM 0 HG2 ARG A 4 -3.321 1.461 -9.326 1.00 13.21 H new ATOM 0 HG3 ARG A 4 -1.822 1.847 -10.147 1.00 13.21 H new ATOM 0 HD2 ARG A 4 -0.488 1.195 -8.309 1.00 2.23 H new ATOM 0 HD3 ARG A 4 -1.809 1.350 -7.167 1.00 2.23 H new ATOM 0 HE ARG A 4 -2.519 -0.816 -7.682 1.00 2.41 H new ATOM 0 HH11 ARG A 4 -0.177 0.335 -10.060 1.00 64.11 H new ATOM 0 HH12 ARG A 4 -0.001 -1.248 -10.824 1.00 64.11 H new ATOM 0 HH21 ARG A 4 -2.286 -2.847 -8.668 1.00 40.02 H new ATOM 0 HH22 ARG A 4 -1.190 -3.042 -10.039 1.00 40.02 H new ATOM 78 N ARG A 5 -1.918 6.254 -8.014 1.00 4.01 N ATOM 79 CA ARG A 5 -2.218 7.675 -8.139 1.00 43.23 C ATOM 80 C ARG A 5 -0.962 8.517 -7.928 1.00 34.42 C ATOM 81 O ARG A 5 -0.831 9.606 -8.487 1.00 1.31 O ATOM 82 CB ARG A 5 -3.293 8.082 -7.130 1.00 52.13 C ATOM 83 CG ARG A 5 -2.960 7.699 -5.698 1.00 12.34 C ATOM 84 CD ARG A 5 -3.898 8.374 -4.708 1.00 60.35 C ATOM 85 NE ARG A 5 -5.232 7.779 -4.726 1.00 24.44 N ATOM 86 CZ ARG A 5 -5.526 6.618 -4.151 1.00 63.41 C ATOM 87 NH1 ARG A 5 -4.585 5.931 -3.517 1.00 72.22 N ATOM 88 NH2 ARG A 5 -6.763 6.142 -4.210 1.00 21.54 N ATOM 0 H ARG A 5 -2.157 5.851 -7.108 1.00 4.01 H new ATOM 0 HA ARG A 5 -2.590 7.855 -9.148 1.00 43.23 H new ATOM 0 HB2 ARG A 5 -3.440 9.161 -7.184 1.00 52.13 H new ATOM 0 HB3 ARG A 5 -4.238 7.617 -7.411 1.00 52.13 H new ATOM 0 HG2 ARG A 5 -3.027 6.617 -5.585 1.00 12.34 H new ATOM 0 HG3 ARG A 5 -1.931 7.980 -5.475 1.00 12.34 H new ATOM 0 HD2 ARG A 5 -3.481 8.299 -3.704 1.00 60.35 H new ATOM 0 HD3 ARG A 5 -3.971 9.436 -4.944 1.00 60.35 H new ATOM 0 HE ARG A 5 -5.978 8.282 -5.206 1.00 24.44 H new ATOM 0 HH11 ARG A 5 -3.633 6.294 -3.470 1.00 72.22 H new ATOM 0 HH12 ARG A 5 -4.814 5.040 -3.076 1.00 72.22 H new ATOM 0 HH21 ARG A 5 -7.489 6.667 -4.697 1.00 21.54 H new ATOM 0 HH22 ARG A 5 -6.988 5.251 -3.768 1.00 21.54 H new ATOM 102 N LEU A 6 -0.043 8.004 -7.117 1.00 41.44 N ATOM 103 CA LEU A 6 1.202 8.708 -6.831 1.00 44.52 C ATOM 104 C LEU A 6 2.125 8.699 -8.046 1.00 12.10 C ATOM 105 O LEU A 6 2.457 9.750 -8.594 1.00 33.13 O ATOM 106 CB LEU A 6 1.909 8.069 -5.635 1.00 4.12 C ATOM 107 CG LEU A 6 3.192 8.757 -5.167 1.00 0.42 C ATOM 108 CD1 LEU A 6 2.947 10.240 -4.933 1.00 4.03 C ATOM 109 CD2 LEU A 6 3.721 8.096 -3.903 1.00 3.25 C ATOM 0 H LEU A 6 -0.137 7.104 -6.646 1.00 41.44 H new ATOM 0 HA LEU A 6 0.958 9.743 -6.591 1.00 44.52 H new ATOM 0 HB2 LEU A 6 1.210 8.040 -4.799 1.00 4.12 H new ATOM 0 HB3 LEU A 6 2.146 7.036 -5.888 1.00 4.12 H new ATOM 0 HG LEU A 6 3.944 8.653 -5.949 1.00 0.42 H new ATOM 0 HD11 LEU A 6 3.871 10.713 -4.600 1.00 4.03 H new ATOM 0 HD12 LEU A 6 2.615 10.705 -5.861 1.00 4.03 H new ATOM 0 HD13 LEU A 6 2.179 10.366 -4.169 1.00 4.03 H new ATOM 0 HD21 LEU A 6 4.634 8.599 -3.584 1.00 3.25 H new ATOM 0 HD22 LEU A 6 2.973 8.169 -3.114 1.00 3.25 H new ATOM 0 HD23 LEU A 6 3.936 7.046 -4.104 1.00 3.25 H new ATOM 121 N ALA A 7 2.534 7.505 -8.463 1.00 15.20 N ATOM 122 CA ALA A 7 3.414 7.359 -9.615 1.00 72.25 C ATOM 123 C ALA A 7 2.825 8.040 -10.846 1.00 71.01 C ATOM 124 O ALA A 7 3.555 8.459 -11.744 1.00 42.42 O ATOM 125 CB ALA A 7 3.673 5.886 -9.898 1.00 52.30 C ATOM 0 H ALA A 7 2.270 6.625 -8.020 1.00 15.20 H new ATOM 0 HA ALA A 7 4.361 7.845 -9.381 1.00 72.25 H new ATOM 0 HB1 ALA A 7 4.332 5.792 -10.761 1.00 52.30 H new ATOM 0 HB2 ALA A 7 4.145 5.426 -9.030 1.00 52.30 H new ATOM 0 HB3 ALA A 7 2.728 5.384 -10.106 1.00 52.30 H new ATOM 131 N ARG A 8 1.501 8.146 -10.881 1.00 54.02 N ATOM 132 CA ARG A 8 0.814 8.775 -12.003 1.00 70.32 C ATOM 133 C ARG A 8 1.251 10.228 -12.163 1.00 13.04 C ATOM 134 O ARG A 8 1.845 10.602 -13.174 1.00 24.12 O ATOM 135 CB ARG A 8 -0.701 8.705 -11.805 1.00 53.20 C ATOM 136 CG ARG A 8 -1.492 9.372 -12.918 1.00 54.43 C ATOM 137 CD ARG A 8 -1.481 8.536 -14.188 1.00 72.21 C ATOM 138 NE ARG A 8 -2.202 9.187 -15.279 1.00 33.33 N ATOM 139 CZ ARG A 8 -3.527 9.253 -15.347 1.00 72.13 C ATOM 140 NH1 ARG A 8 -4.272 8.711 -14.393 1.00 43.13 N ATOM 141 NH2 ARG A 8 -4.110 9.862 -16.372 1.00 11.53 N ATOM 0 H ARG A 8 0.882 7.805 -10.145 1.00 54.02 H new ATOM 0 HA ARG A 8 1.080 8.232 -12.910 1.00 70.32 H new ATOM 0 HB2 ARG A 8 -1.002 7.660 -11.733 1.00 53.20 H new ATOM 0 HB3 ARG A 8 -0.957 9.176 -10.856 1.00 53.20 H new ATOM 0 HG2 ARG A 8 -2.521 9.527 -12.592 1.00 54.43 H new ATOM 0 HG3 ARG A 8 -1.071 10.356 -13.125 1.00 54.43 H new ATOM 0 HD2 ARG A 8 -0.451 8.353 -14.493 1.00 72.21 H new ATOM 0 HD3 ARG A 8 -1.931 7.564 -13.986 1.00 72.21 H new ATOM 0 HE ARG A 8 -1.659 9.614 -16.029 1.00 33.33 H new ATOM 0 HH11 ARG A 8 -3.828 8.242 -13.604 1.00 43.13 H new ATOM 0 HH12 ARG A 8 -5.289 8.764 -14.448 1.00 43.13 H new ATOM 0 HH21 ARG A 8 -3.541 10.280 -17.108 1.00 11.53 H new ATOM 0 HH22 ARG A 8 -5.127 9.912 -16.424 1.00 11.53 H new ATOM 155 N LYS A 9 0.951 11.044 -11.158 1.00 22.04 N ATOM 156 CA LYS A 9 1.313 12.456 -11.184 1.00 53.34 C ATOM 157 C LYS A 9 2.816 12.630 -11.379 1.00 34.31 C ATOM 158 O LYS A 9 3.259 13.538 -12.082 1.00 10.31 O ATOM 159 CB LYS A 9 0.873 13.141 -9.888 1.00 42.02 C ATOM 160 CG LYS A 9 1.347 12.429 -8.633 1.00 74.51 C ATOM 161 CD LYS A 9 0.968 13.198 -7.379 1.00 35.43 C ATOM 162 CE LYS A 9 -0.445 12.862 -6.925 1.00 2.04 C ATOM 163 NZ LYS A 9 -1.466 13.677 -7.639 1.00 44.50 N ATOM 0 H LYS A 9 0.458 10.751 -10.315 1.00 22.04 H new ATOM 0 HA LYS A 9 0.800 12.921 -12.026 1.00 53.34 H new ATOM 0 HB2 LYS A 9 1.251 14.163 -9.881 1.00 42.02 H new ATOM 0 HB3 LYS A 9 -0.215 13.204 -9.871 1.00 42.02 H new ATOM 0 HG2 LYS A 9 0.912 11.430 -8.594 1.00 74.51 H new ATOM 0 HG3 LYS A 9 2.429 12.304 -8.671 1.00 74.51 H new ATOM 0 HD2 LYS A 9 1.673 12.965 -6.581 1.00 35.43 H new ATOM 0 HD3 LYS A 9 1.045 14.268 -7.570 1.00 35.43 H new ATOM 0 HE2 LYS A 9 -0.640 11.804 -7.098 1.00 2.04 H new ATOM 0 HE3 LYS A 9 -0.531 13.031 -5.852 1.00 2.04 H new ATOM 0 HZ1 LYS A 9 -2.183 14.007 -6.961 1.00 44.50 H new ATOM 0 HZ2 LYS A 9 -1.006 14.497 -8.084 1.00 44.50 H new ATOM 0 HZ3 LYS A 9 -1.923 13.097 -8.371 1.00 44.50 H new ATOM 177 N ILE A 10 3.594 11.753 -10.754 1.00 34.35 N ATOM 178 CA ILE A 10 5.046 11.808 -10.861 1.00 2.22 C ATOM 179 C ILE A 10 5.500 11.586 -12.300 1.00 1.25 C ATOM 180 O ILE A 10 6.175 12.432 -12.886 1.00 20.23 O ATOM 181 CB ILE A 10 5.718 10.759 -9.955 1.00 0.52 C ATOM 182 CG1 ILE A 10 5.310 10.977 -8.496 1.00 40.23 C ATOM 183 CG2 ILE A 10 7.231 10.823 -10.102 1.00 51.35 C ATOM 184 CD1 ILE A 10 5.591 9.787 -7.606 1.00 74.22 C ATOM 0 H ILE A 10 3.243 10.996 -10.168 1.00 34.35 H new ATOM 0 HA ILE A 10 5.349 12.804 -10.536 1.00 2.22 H new ATOM 0 HB ILE A 10 5.384 9.768 -10.262 1.00 0.52 H new ATOM 0 HG12 ILE A 10 5.839 11.846 -8.105 1.00 40.23 H new ATOM 0 HG13 ILE A 10 4.245 11.208 -8.455 1.00 40.23 H new ATOM 0 HG21 ILE A 10 7.691 10.076 -9.456 1.00 51.35 H new ATOM 0 HG22 ILE A 10 7.505 10.624 -11.138 1.00 51.35 H new ATOM 0 HG23 ILE A 10 7.583 11.815 -9.818 1.00 51.35 H new ATOM 0 HD11 ILE A 10 5.277 10.013 -6.587 1.00 74.22 H new ATOM 0 HD12 ILE A 10 5.040 8.921 -7.972 1.00 74.22 H new ATOM 0 HD13 ILE A 10 6.659 9.569 -7.616 1.00 74.22 H new ATOM 196 N ALA A 11 5.123 10.443 -12.863 1.00 41.34 N ATOM 197 CA ALA A 11 5.488 10.111 -14.235 1.00 51.41 C ATOM 198 C ALA A 11 4.995 11.178 -15.207 1.00 64.14 C ATOM 199 O ALA A 11 5.750 11.654 -16.056 1.00 53.34 O ATOM 200 CB ALA A 11 4.928 8.749 -14.615 1.00 72.22 C ATOM 0 H ALA A 11 4.565 9.732 -12.391 1.00 41.34 H new ATOM 0 HA ALA A 11 6.576 10.074 -14.297 1.00 51.41 H new ATOM 0 HB1 ALA A 11 5.208 8.514 -15.642 1.00 72.22 H new ATOM 0 HB2 ALA A 11 5.332 7.990 -13.946 1.00 72.22 H new ATOM 0 HB3 ALA A 11 3.841 8.766 -14.530 1.00 72.22 H new ATOM 206 N HIS A 12 3.725 11.548 -15.079 1.00 3.43 N ATOM 207 CA HIS A 12 3.132 12.559 -15.947 1.00 1.31 C ATOM 208 C HIS A 12 3.930 13.859 -15.891 1.00 74.25 C ATOM 209 O HIS A 12 4.405 14.351 -16.914 1.00 73.25 O ATOM 210 CB HIS A 12 1.681 12.820 -15.543 1.00 53.43 C ATOM 211 CG HIS A 12 0.746 12.933 -16.708 1.00 41.13 C ATOM 212 ND1 HIS A 12 0.764 12.059 -17.775 1.00 12.13 N ATOM 213 CD2 HIS A 12 -0.239 13.823 -16.970 1.00 14.43 C ATOM 214 CE1 HIS A 12 -0.169 12.408 -18.643 1.00 31.05 C ATOM 215 NE2 HIS A 12 -0.793 13.476 -18.177 1.00 64.55 N ATOM 0 H HIS A 12 3.087 11.163 -14.383 1.00 3.43 H new ATOM 0 HA HIS A 12 3.155 12.183 -16.970 1.00 1.31 H new ATOM 0 HB2 HIS A 12 1.343 12.013 -14.893 1.00 53.43 H new ATOM 0 HB3 HIS A 12 1.635 13.740 -14.960 1.00 53.43 H new ATOM 0 HD2 HIS A 12 -0.535 14.653 -16.345 1.00 14.43 H new ATOM 0 HE1 HIS A 12 -0.385 11.906 -19.575 1.00 31.05 H new ATOM 0 HE2 HIS A 12 -1.561 13.963 -18.639 1.00 64.55 H new ATOM 223 N ALA A 13 4.071 14.410 -14.690 1.00 64.43 N ATOM 224 CA ALA A 13 4.812 15.651 -14.502 1.00 31.23 C ATOM 225 C ALA A 13 6.194 15.568 -15.141 1.00 10.11 C ATOM 226 O ALA A 13 6.660 16.524 -15.761 1.00 65.31 O ATOM 227 CB ALA A 13 4.932 15.974 -13.020 1.00 22.33 C ATOM 0 H ALA A 13 3.682 14.017 -13.833 1.00 64.43 H new ATOM 0 HA ALA A 13 4.261 16.452 -14.994 1.00 31.23 H new ATOM 0 HB1 ALA A 13 5.488 16.903 -12.894 1.00 22.33 H new ATOM 0 HB2 ALA A 13 3.937 16.085 -12.590 1.00 22.33 H new ATOM 0 HB3 ALA A 13 5.458 15.165 -12.513 1.00 22.33 H new ATOM 233 N VAL A 14 6.845 14.420 -14.985 1.00 62.31 N ATOM 234 CA VAL A 14 8.174 14.212 -15.548 1.00 2.24 C ATOM 235 C VAL A 14 8.116 14.093 -17.066 1.00 52.43 C ATOM 236 O VAL A 14 9.060 14.461 -17.766 1.00 21.50 O ATOM 237 CB VAL A 14 8.837 12.947 -14.970 1.00 11.52 C ATOM 238 CG1 VAL A 14 10.190 12.708 -15.622 1.00 4.44 C ATOM 239 CG2 VAL A 14 8.976 13.062 -13.459 1.00 41.23 C ATOM 0 H VAL A 14 6.474 13.619 -14.473 1.00 62.31 H new ATOM 0 HA VAL A 14 8.771 15.083 -15.278 1.00 2.24 H new ATOM 0 HB VAL A 14 8.199 12.091 -15.189 1.00 11.52 H new ATOM 0 HG11 VAL A 14 10.643 11.810 -15.201 1.00 4.44 H new ATOM 0 HG12 VAL A 14 10.058 12.579 -16.696 1.00 4.44 H new ATOM 0 HG13 VAL A 14 10.839 13.563 -15.436 1.00 4.44 H new ATOM 0 HG21 VAL A 14 9.446 12.160 -13.067 1.00 41.23 H new ATOM 0 HG22 VAL A 14 9.592 13.928 -13.215 1.00 41.23 H new ATOM 0 HG23 VAL A 14 7.990 13.181 -13.011 1.00 41.23 H new ATOM 249 N LYS A 15 7.000 13.578 -17.571 1.00 41.15 N ATOM 250 CA LYS A 15 6.816 13.412 -19.008 1.00 74.32 C ATOM 251 C LYS A 15 6.404 14.728 -19.660 1.00 43.00 C ATOM 252 O LYS A 15 6.461 14.873 -20.881 1.00 62.44 O ATOM 253 CB LYS A 15 5.759 12.340 -19.287 1.00 1.31 C ATOM 254 CG LYS A 15 6.194 10.940 -18.892 1.00 22.32 C ATOM 255 CD LYS A 15 5.003 10.065 -18.536 1.00 44.35 C ATOM 256 CE LYS A 15 5.409 8.607 -18.382 1.00 52.43 C ATOM 257 NZ LYS A 15 6.025 8.068 -19.626 1.00 54.45 N ATOM 0 H LYS A 15 6.209 13.268 -17.006 1.00 41.15 H new ATOM 0 HA LYS A 15 7.767 13.097 -19.437 1.00 74.32 H new ATOM 0 HB2 LYS A 15 4.846 12.593 -18.748 1.00 1.31 H new ATOM 0 HB3 LYS A 15 5.515 12.350 -20.349 1.00 1.31 H new ATOM 0 HG2 LYS A 15 6.748 10.485 -19.713 1.00 22.32 H new ATOM 0 HG3 LYS A 15 6.873 10.996 -18.041 1.00 22.32 H new ATOM 0 HD2 LYS A 15 4.555 10.419 -17.608 1.00 44.35 H new ATOM 0 HD3 LYS A 15 4.242 10.152 -19.311 1.00 44.35 H new ATOM 0 HE2 LYS A 15 6.115 8.512 -17.557 1.00 52.43 H new ATOM 0 HE3 LYS A 15 4.533 8.012 -18.123 1.00 52.43 H new ATOM 0 HZ1 LYS A 15 6.024 7.029 -19.592 1.00 54.45 H new ATOM 0 HZ2 LYS A 15 5.478 8.388 -20.451 1.00 54.45 H new ATOM 0 HZ3 LYS A 15 7.004 8.411 -19.705 1.00 54.45 H new ATOM 271 N LYS A 16 5.991 15.686 -18.838 1.00 0.43 N ATOM 272 CA LYS A 16 5.573 16.992 -19.333 1.00 14.40 C ATOM 273 C LYS A 16 6.680 18.025 -19.148 1.00 62.21 C ATOM 274 O LYS A 16 6.945 18.832 -20.040 1.00 21.44 O ATOM 275 CB LYS A 16 4.305 17.453 -18.609 1.00 44.12 C ATOM 276 CG LYS A 16 3.848 18.845 -19.009 1.00 45.35 C ATOM 277 CD LYS A 16 2.367 19.045 -18.739 1.00 13.11 C ATOM 278 CE LYS A 16 2.048 20.500 -18.429 1.00 71.31 C ATOM 279 NZ LYS A 16 1.446 20.660 -17.076 1.00 62.34 N ATOM 0 H LYS A 16 5.937 15.582 -17.825 1.00 0.43 H new ATOM 0 HA LYS A 16 5.363 16.898 -20.398 1.00 14.40 H new ATOM 0 HB2 LYS A 16 3.503 16.744 -18.812 1.00 44.12 H new ATOM 0 HB3 LYS A 16 4.483 17.433 -17.534 1.00 44.12 H new ATOM 0 HG2 LYS A 16 4.423 19.590 -18.458 1.00 45.35 H new ATOM 0 HG3 LYS A 16 4.050 19.005 -20.068 1.00 45.35 H new ATOM 0 HD2 LYS A 16 1.791 18.722 -19.606 1.00 13.11 H new ATOM 0 HD3 LYS A 16 2.061 18.418 -17.902 1.00 13.11 H new ATOM 0 HE2 LYS A 16 2.960 21.093 -18.493 1.00 71.31 H new ATOM 0 HE3 LYS A 16 1.361 20.889 -19.180 1.00 71.31 H new ATOM 0 HZ1 LYS A 16 1.243 21.665 -16.903 1.00 62.34 H new ATOM 0 HZ2 LYS A 16 0.562 20.114 -17.023 1.00 62.34 H new ATOM 0 HZ3 LYS A 16 2.112 20.312 -16.357 1.00 62.34 H new ATOM 293 N TYR A 17 7.324 17.993 -17.987 1.00 25.21 N ATOM 294 CA TYR A 17 8.403 18.927 -17.685 1.00 71.52 C ATOM 295 C TYR A 17 9.640 18.620 -18.524 1.00 73.22 C ATOM 296 O TYR A 17 10.182 19.497 -19.195 1.00 21.10 O ATOM 297 CB TYR A 17 8.755 18.869 -16.198 1.00 32.42 C ATOM 298 CG TYR A 17 8.027 19.898 -15.363 1.00 4.30 C ATOM 299 CD1 TYR A 17 6.769 19.632 -14.838 1.00 54.11 C ATOM 300 CD2 TYR A 17 8.598 21.137 -15.100 1.00 1.31 C ATOM 301 CE1 TYR A 17 6.100 20.570 -14.075 1.00 72.13 C ATOM 302 CE2 TYR A 17 7.937 22.081 -14.337 1.00 23.40 C ATOM 303 CZ TYR A 17 6.689 21.792 -13.827 1.00 55.32 C ATOM 304 OH TYR A 17 6.026 22.730 -13.068 1.00 24.20 O ATOM 0 H TYR A 17 7.118 17.331 -17.239 1.00 25.21 H new ATOM 0 HA TYR A 17 8.059 19.932 -17.931 1.00 71.52 H new ATOM 0 HB2 TYR A 17 8.523 17.874 -15.817 1.00 32.42 H new ATOM 0 HB3 TYR A 17 9.829 19.013 -16.082 1.00 32.42 H new ATOM 0 HD1 TYR A 17 6.306 18.675 -15.029 1.00 54.11 H new ATOM 0 HD2 TYR A 17 9.575 21.366 -15.499 1.00 1.31 H new ATOM 0 HE1 TYR A 17 5.122 20.347 -13.675 1.00 72.13 H new ATOM 0 HE2 TYR A 17 8.395 23.039 -14.141 1.00 23.40 H new ATOM 0 HH TYR A 17 6.579 23.535 -12.987 1.00 24.20 H new ATOM 314 N GLY A 18 10.080 17.366 -18.481 1.00 61.11 N ATOM 315 CA GLY A 18 11.249 16.964 -19.241 1.00 61.32 C ATOM 316 C GLY A 18 10.896 16.091 -20.430 1.00 0.35 C ATOM 317 O GLY A 18 10.059 16.462 -21.253 1.00 22.42 O ATOM 0 H GLY A 18 9.648 16.622 -17.934 1.00 61.11 H new ATOM 0 HA2 GLY A 18 11.775 17.853 -19.590 1.00 61.32 H new ATOM 0 HA3 GLY A 18 11.935 16.424 -18.588 1.00 61.32 H new TER 321 GLY A 18