USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=5 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+ 170:sc=-0.000981 (180deg=-0.141) USER MOD Single : A 9 LYS NZ :NH3+ -115:sc= -0.418 (180deg=-1.91!) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -1.78! (180deg=-2.74!) USER MOD Single : A 16 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.00717) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.120 -0.292 -0.485 1.00 74.41 N ATOM 2 CA ARG A 1 1.951 -0.389 -1.930 1.00 24.40 C ATOM 3 C ARG A 1 0.993 0.683 -2.439 1.00 41.30 C ATOM 4 O ARG A 1 0.152 0.421 -3.298 1.00 33.01 O ATOM 5 CB ARG A 1 1.431 -1.776 -2.312 1.00 61.33 C ATOM 6 CG ARG A 1 0.107 -2.132 -1.657 1.00 32.05 C ATOM 7 CD ARG A 1 -0.466 -3.422 -2.222 1.00 71.12 C ATOM 8 NE ARG A 1 -1.251 -4.153 -1.231 1.00 24.50 N ATOM 9 CZ ARG A 1 -1.964 -5.238 -1.513 1.00 24.21 C ATOM 10 NH1 ARG A 1 -1.990 -5.715 -2.750 1.00 14.02 N ATOM 11 NH2 ARG A 1 -2.651 -5.849 -0.556 1.00 55.44 N ATOM 0 H1 ARG A 1 2.636 -1.126 -0.139 1.00 74.41 H new ATOM 0 H2 ARG A 1 2.658 0.568 -0.255 1.00 74.41 H new ATOM 0 H3 ARG A 1 1.187 -0.248 -0.028 1.00 74.41 H new ATOM 0 HA ARG A 1 2.924 -0.232 -2.395 1.00 24.40 H new ATOM 0 HB2 ARG A 1 1.316 -1.826 -3.395 1.00 61.33 H new ATOM 0 HB3 ARG A 1 2.176 -2.523 -2.036 1.00 61.33 H new ATOM 0 HG2 ARG A 1 0.249 -2.236 -0.581 1.00 32.05 H new ATOM 0 HG3 ARG A 1 -0.604 -1.320 -1.808 1.00 32.05 H new ATOM 0 HD2 ARG A 1 -1.093 -3.193 -3.084 1.00 71.12 H new ATOM 0 HD3 ARG A 1 0.347 -4.054 -2.578 1.00 71.12 H new ATOM 0 HE ARG A 1 -1.252 -3.812 -0.270 1.00 24.50 H new ATOM 0 HH11 ARG A 1 -1.462 -5.249 -3.488 1.00 14.02 H new ATOM 0 HH12 ARG A 1 -2.538 -6.548 -2.964 1.00 14.02 H new ATOM 0 HH21 ARG A 1 -2.632 -5.486 0.397 1.00 55.44 H new ATOM 0 HH22 ARG A 1 -3.198 -6.682 -0.773 1.00 55.44 H new ATOM 25 N ALA A 2 1.127 1.892 -1.902 1.00 72.25 N ATOM 26 CA ALA A 2 0.274 3.004 -2.303 1.00 44.22 C ATOM 27 C ALA A 2 1.063 4.044 -3.092 1.00 61.21 C ATOM 28 O ALA A 2 1.408 5.104 -2.569 1.00 40.54 O ATOM 29 CB ALA A 2 -0.369 3.643 -1.081 1.00 72.33 C ATOM 0 H ALA A 2 1.818 2.126 -1.189 1.00 72.25 H new ATOM 0 HA ALA A 2 -0.511 2.613 -2.951 1.00 44.22 H new ATOM 0 HB1 ALA A 2 -1.003 4.472 -1.395 1.00 72.33 H new ATOM 0 HB2 ALA A 2 -0.973 2.902 -0.558 1.00 72.33 H new ATOM 0 HB3 ALA A 2 0.408 4.014 -0.413 1.00 72.33 H new ATOM 35 N LEU A 3 1.346 3.733 -4.352 1.00 44.33 N ATOM 36 CA LEU A 3 2.096 4.641 -5.214 1.00 52.00 C ATOM 37 C LEU A 3 1.520 4.650 -6.627 1.00 3.44 C ATOM 38 O LEU A 3 2.226 4.940 -7.593 1.00 13.41 O ATOM 39 CB LEU A 3 3.570 4.236 -5.255 1.00 4.45 C ATOM 40 CG LEU A 3 3.891 2.942 -6.002 1.00 72.41 C ATOM 41 CD1 LEU A 3 4.825 3.217 -7.170 1.00 71.22 C ATOM 42 CD2 LEU A 3 4.503 1.918 -5.057 1.00 72.43 C ATOM 0 H LEU A 3 1.068 2.860 -4.800 1.00 44.33 H new ATOM 0 HA LEU A 3 2.013 5.646 -4.801 1.00 52.00 H new ATOM 0 HB2 LEU A 3 4.136 5.047 -5.714 1.00 4.45 H new ATOM 0 HB3 LEU A 3 3.928 4.138 -4.230 1.00 4.45 H new ATOM 0 HG LEU A 3 2.961 2.533 -6.396 1.00 72.41 H new ATOM 0 HD11 LEU A 3 5.042 2.284 -7.690 1.00 71.22 H new ATOM 0 HD12 LEU A 3 4.350 3.914 -7.860 1.00 71.22 H new ATOM 0 HD13 LEU A 3 5.754 3.650 -6.799 1.00 71.22 H new ATOM 0 HD21 LEU A 3 4.725 1.003 -5.606 1.00 72.43 H new ATOM 0 HD22 LEU A 3 5.423 2.319 -4.633 1.00 72.43 H new ATOM 0 HD23 LEU A 3 3.799 1.698 -4.254 1.00 72.43 H new ATOM 54 N ARG A 4 0.235 4.333 -6.738 1.00 55.22 N ATOM 55 CA ARG A 4 -0.436 4.306 -8.032 1.00 51.04 C ATOM 56 C ARG A 4 -0.710 5.721 -8.533 1.00 4.42 C ATOM 57 O ARG A 4 -0.193 6.134 -9.571 1.00 72.25 O ATOM 58 CB ARG A 4 -1.748 3.526 -7.935 1.00 33.25 C ATOM 59 CG ARG A 4 -1.588 2.033 -8.170 1.00 71.22 C ATOM 60 CD ARG A 4 -0.741 1.385 -7.086 1.00 3.40 C ATOM 61 NE ARG A 4 -0.787 -0.073 -7.153 1.00 0.33 N ATOM 62 CZ ARG A 4 0.111 -0.864 -6.576 1.00 12.32 C ATOM 63 NH1 ARG A 4 1.119 -0.340 -5.892 1.00 50.34 N ATOM 64 NH2 ARG A 4 0.001 -2.182 -6.681 1.00 52.23 N ATOM 0 H ARG A 4 -0.363 4.091 -5.948 1.00 55.22 H new ATOM 0 HA ARG A 4 0.223 3.808 -8.743 1.00 51.04 H new ATOM 0 HB2 ARG A 4 -2.183 3.685 -6.949 1.00 33.25 H new ATOM 0 HB3 ARG A 4 -2.453 3.926 -8.663 1.00 33.25 H new ATOM 0 HG2 ARG A 4 -2.570 1.561 -8.197 1.00 71.22 H new ATOM 0 HG3 ARG A 4 -1.127 1.864 -9.143 1.00 71.22 H new ATOM 0 HD2 ARG A 4 0.292 1.720 -7.184 1.00 3.40 H new ATOM 0 HD3 ARG A 4 -1.091 1.714 -6.108 1.00 3.40 H new ATOM 0 HE ARG A 4 -1.550 -0.508 -7.671 1.00 0.33 H new ATOM 0 HH11 ARG A 4 1.206 0.673 -5.808 1.00 50.34 H new ATOM 0 HH12 ARG A 4 1.807 -0.950 -5.450 1.00 50.34 H new ATOM 0 HH21 ARG A 4 -0.774 -2.589 -7.205 1.00 52.23 H new ATOM 0 HH22 ARG A 4 0.691 -2.788 -6.238 1.00 52.23 H new ATOM 78 N ARG A 5 -1.525 6.460 -7.787 1.00 71.21 N ATOM 79 CA ARG A 5 -1.869 7.828 -8.156 1.00 24.22 C ATOM 80 C ARG A 5 -0.675 8.759 -7.964 1.00 20.25 C ATOM 81 O ARG A 5 -0.541 9.766 -8.659 1.00 53.43 O ATOM 82 CB ARG A 5 -3.053 8.321 -7.323 1.00 10.13 C ATOM 83 CG ARG A 5 -2.859 8.146 -5.825 1.00 54.04 C ATOM 84 CD ARG A 5 -3.510 9.276 -5.044 1.00 13.34 C ATOM 85 NE ARG A 5 -4.067 8.815 -3.775 1.00 73.50 N ATOM 86 CZ ARG A 5 -4.801 9.578 -2.973 1.00 51.12 C ATOM 87 NH1 ARG A 5 -5.065 10.834 -3.307 1.00 32.20 N ATOM 88 NH2 ARG A 5 -5.273 9.086 -1.835 1.00 21.21 N ATOM 0 H ARG A 5 -1.959 6.134 -6.923 1.00 71.21 H new ATOM 0 HA ARG A 5 -2.147 7.835 -9.210 1.00 24.22 H new ATOM 0 HB2 ARG A 5 -3.223 9.376 -7.538 1.00 10.13 H new ATOM 0 HB3 ARG A 5 -3.951 7.784 -7.630 1.00 10.13 H new ATOM 0 HG2 ARG A 5 -3.284 7.193 -5.511 1.00 54.04 H new ATOM 0 HG3 ARG A 5 -1.794 8.111 -5.597 1.00 54.04 H new ATOM 0 HD2 ARG A 5 -2.773 10.057 -4.854 1.00 13.34 H new ATOM 0 HD3 ARG A 5 -4.301 9.724 -5.646 1.00 13.34 H new ATOM 0 HE ARG A 5 -3.882 7.854 -3.489 1.00 73.50 H new ATOM 0 HH11 ARG A 5 -4.704 11.216 -4.181 1.00 32.20 H new ATOM 0 HH12 ARG A 5 -5.629 11.418 -2.690 1.00 32.20 H new ATOM 0 HH21 ARG A 5 -5.072 8.120 -1.575 1.00 21.21 H new ATOM 0 HH22 ARG A 5 -5.836 9.673 -1.220 1.00 21.21 H new ATOM 102 N LEU A 6 0.190 8.415 -7.015 1.00 54.33 N ATOM 103 CA LEU A 6 1.373 9.220 -6.730 1.00 55.25 C ATOM 104 C LEU A 6 2.357 9.172 -7.894 1.00 62.23 C ATOM 105 O LEU A 6 2.606 10.182 -8.552 1.00 24.32 O ATOM 106 CB LEU A 6 2.052 8.728 -5.451 1.00 44.45 C ATOM 107 CG LEU A 6 3.248 9.550 -4.968 1.00 40.13 C ATOM 108 CD1 LEU A 6 2.877 11.021 -4.862 1.00 32.02 C ATOM 109 CD2 LEU A 6 3.749 9.026 -3.630 1.00 43.43 C ATOM 0 H LEU A 6 0.094 7.585 -6.430 1.00 54.33 H new ATOM 0 HA LEU A 6 1.055 10.253 -6.590 1.00 55.25 H new ATOM 0 HB2 LEU A 6 1.308 8.703 -4.655 1.00 44.45 H new ATOM 0 HB3 LEU A 6 2.382 7.702 -5.610 1.00 44.45 H new ATOM 0 HG LEU A 6 4.051 9.451 -5.698 1.00 40.13 H new ATOM 0 HD11 LEU A 6 3.740 11.590 -4.517 1.00 32.02 H new ATOM 0 HD12 LEU A 6 2.567 11.389 -5.840 1.00 32.02 H new ATOM 0 HD13 LEU A 6 2.058 11.139 -4.153 1.00 32.02 H new ATOM 0 HD21 LEU A 6 4.600 9.622 -3.301 1.00 43.43 H new ATOM 0 HD22 LEU A 6 2.951 9.094 -2.891 1.00 43.43 H new ATOM 0 HD23 LEU A 6 4.055 7.986 -3.738 1.00 43.43 H new ATOM 121 N ALA A 7 2.912 7.990 -8.144 1.00 45.42 N ATOM 122 CA ALA A 7 3.866 7.809 -9.231 1.00 44.33 C ATOM 123 C ALA A 7 3.279 8.273 -10.560 1.00 71.30 C ATOM 124 O ALA A 7 4.011 8.656 -11.473 1.00 14.01 O ATOM 125 CB ALA A 7 4.294 6.352 -9.321 1.00 20.22 C ATOM 0 H ALA A 7 2.717 7.144 -7.608 1.00 45.42 H new ATOM 0 HA ALA A 7 4.742 8.421 -9.017 1.00 44.33 H new ATOM 0 HB1 ALA A 7 5.006 6.232 -10.137 1.00 20.22 H new ATOM 0 HB2 ALA A 7 4.762 6.052 -8.384 1.00 20.22 H new ATOM 0 HB3 ALA A 7 3.421 5.727 -9.507 1.00 20.22 H new ATOM 131 N ARG A 8 1.954 8.234 -10.662 1.00 4.34 N ATOM 132 CA ARG A 8 1.269 8.649 -11.880 1.00 63.30 C ATOM 133 C ARG A 8 1.533 10.122 -12.178 1.00 34.14 C ATOM 134 O ARG A 8 2.124 10.464 -13.202 1.00 25.23 O ATOM 135 CB ARG A 8 -0.235 8.404 -11.753 1.00 15.23 C ATOM 136 CG ARG A 8 -1.037 8.909 -12.941 1.00 13.30 C ATOM 137 CD ARG A 8 -2.494 8.480 -12.853 1.00 44.42 C ATOM 138 NE ARG A 8 -2.713 7.164 -13.446 1.00 31.34 N ATOM 139 CZ ARG A 8 -3.917 6.650 -13.669 1.00 34.43 C ATOM 140 NH1 ARG A 8 -5.005 7.338 -13.351 1.00 0.14 N ATOM 141 NH2 ARG A 8 -4.036 5.445 -14.212 1.00 23.45 N ATOM 0 H ARG A 8 1.334 7.919 -9.916 1.00 4.34 H new ATOM 0 HA ARG A 8 1.658 8.054 -12.706 1.00 63.30 H new ATOM 0 HB2 ARG A 8 -0.412 7.335 -11.634 1.00 15.23 H new ATOM 0 HB3 ARG A 8 -0.598 8.890 -10.847 1.00 15.23 H new ATOM 0 HG2 ARG A 8 -0.979 9.997 -12.985 1.00 13.30 H new ATOM 0 HG3 ARG A 8 -0.600 8.529 -13.864 1.00 13.30 H new ATOM 0 HD2 ARG A 8 -2.805 8.463 -11.808 1.00 44.42 H new ATOM 0 HD3 ARG A 8 -3.120 9.215 -13.360 1.00 44.42 H new ATOM 0 HE ARG A 8 -1.897 6.609 -13.703 1.00 31.34 H new ATOM 0 HH11 ARG A 8 -4.919 8.265 -12.934 1.00 0.14 H new ATOM 0 HH12 ARG A 8 -5.928 6.940 -13.524 1.00 0.14 H new ATOM 0 HH21 ARG A 8 -3.202 4.912 -14.459 1.00 23.45 H new ATOM 0 HH22 ARG A 8 -4.962 5.052 -14.383 1.00 23.45 H new ATOM 155 N LYS A 9 1.089 10.991 -11.276 1.00 34.12 N ATOM 156 CA LYS A 9 1.276 12.428 -11.440 1.00 21.53 C ATOM 157 C LYS A 9 2.756 12.771 -11.576 1.00 51.02 C ATOM 158 O LYS A 9 3.133 13.622 -12.382 1.00 41.22 O ATOM 159 CB LYS A 9 0.674 13.180 -10.251 1.00 5.12 C ATOM 160 CG LYS A 9 1.139 12.658 -8.902 1.00 43.13 C ATOM 161 CD LYS A 9 0.544 13.461 -7.758 1.00 54.10 C ATOM 162 CE LYS A 9 -0.961 13.263 -7.663 1.00 15.15 C ATOM 163 NZ LYS A 9 -1.705 14.266 -8.474 1.00 34.11 N ATOM 0 H LYS A 9 0.597 10.725 -10.423 1.00 34.12 H new ATOM 0 HA LYS A 9 0.765 12.735 -12.352 1.00 21.53 H new ATOM 0 HB2 LYS A 9 0.932 14.236 -10.331 1.00 5.12 H new ATOM 0 HB3 LYS A 9 -0.413 13.113 -10.302 1.00 5.12 H new ATOM 0 HG2 LYS A 9 0.855 11.611 -8.799 1.00 43.13 H new ATOM 0 HG3 LYS A 9 2.227 12.700 -8.850 1.00 43.13 H new ATOM 0 HD2 LYS A 9 1.012 13.162 -6.820 1.00 54.10 H new ATOM 0 HD3 LYS A 9 0.765 14.519 -7.901 1.00 54.10 H new ATOM 0 HE2 LYS A 9 -1.217 12.259 -8.002 1.00 15.15 H new ATOM 0 HE3 LYS A 9 -1.272 13.336 -6.621 1.00 15.15 H new ATOM 0 HZ1 LYS A 9 -2.265 14.876 -7.844 1.00 34.11 H new ATOM 0 HZ2 LYS A 9 -1.030 14.848 -9.010 1.00 34.11 H new ATOM 0 HZ3 LYS A 9 -2.340 13.775 -9.135 1.00 34.11 H new ATOM 177 N ILE A 10 3.589 12.103 -10.785 1.00 40.33 N ATOM 178 CA ILE A 10 5.027 12.337 -10.821 1.00 24.23 C ATOM 179 C ILE A 10 5.600 12.030 -12.200 1.00 43.43 C ATOM 180 O ILE A 10 6.189 12.897 -12.846 1.00 15.32 O ATOM 181 CB ILE A 10 5.762 11.483 -9.771 1.00 23.23 C ATOM 182 CG1 ILE A 10 5.236 11.795 -8.368 1.00 72.14 C ATOM 183 CG2 ILE A 10 7.262 11.726 -9.846 1.00 2.44 C ATOM 184 CD1 ILE A 10 5.593 10.743 -7.341 1.00 55.32 C ATOM 0 H ILE A 10 3.293 11.396 -10.112 1.00 40.33 H new ATOM 0 HA ILE A 10 5.181 13.392 -10.593 1.00 24.23 H new ATOM 0 HB ILE A 10 5.573 10.431 -9.984 1.00 23.23 H new ATOM 0 HG12 ILE A 10 5.635 12.757 -8.045 1.00 72.14 H new ATOM 0 HG13 ILE A 10 4.152 11.897 -8.410 1.00 72.14 H new ATOM 0 HG21 ILE A 10 7.767 11.115 -9.098 1.00 2.44 H new ATOM 0 HG22 ILE A 10 7.625 11.458 -10.838 1.00 2.44 H new ATOM 0 HG23 ILE A 10 7.470 12.779 -9.656 1.00 2.44 H new ATOM 0 HD11 ILE A 10 5.188 11.030 -6.370 1.00 55.32 H new ATOM 0 HD12 ILE A 10 5.171 9.784 -7.641 1.00 55.32 H new ATOM 0 HD13 ILE A 10 6.677 10.657 -7.270 1.00 55.32 H new ATOM 196 N ALA A 11 5.423 10.791 -12.647 1.00 15.41 N ATOM 197 CA ALA A 11 5.918 10.371 -13.952 1.00 2.24 C ATOM 198 C ALA A 11 5.377 11.269 -15.059 1.00 65.24 C ATOM 199 O ALA A 11 6.134 11.767 -15.893 1.00 42.43 O ATOM 200 CB ALA A 11 5.545 8.920 -14.216 1.00 14.11 C ATOM 0 H ALA A 11 4.940 10.060 -12.124 1.00 15.41 H new ATOM 0 HA ALA A 11 7.004 10.460 -13.947 1.00 2.24 H new ATOM 0 HB1 ALA A 11 5.921 8.620 -15.194 1.00 14.11 H new ATOM 0 HB2 ALA A 11 5.986 8.285 -13.447 1.00 14.11 H new ATOM 0 HB3 ALA A 11 4.460 8.814 -14.196 1.00 14.11 H new ATOM 206 N HIS A 12 4.064 11.471 -15.063 1.00 74.50 N ATOM 207 CA HIS A 12 3.422 12.309 -16.069 1.00 75.34 C ATOM 208 C HIS A 12 4.045 13.701 -16.095 1.00 13.12 C ATOM 209 O HIS A 12 4.522 14.159 -17.132 1.00 42.04 O ATOM 210 CB HIS A 12 1.921 12.414 -15.794 1.00 62.44 C ATOM 211 CG HIS A 12 1.078 12.318 -17.028 1.00 71.45 C ATOM 212 ND1 HIS A 12 0.356 11.191 -17.361 1.00 33.23 N ATOM 213 CD2 HIS A 12 0.843 13.217 -18.012 1.00 55.11 C ATOM 214 CE1 HIS A 12 -0.286 11.401 -18.496 1.00 60.21 C ATOM 215 NE2 HIS A 12 -0.008 12.623 -18.912 1.00 42.21 N ATOM 0 H HIS A 12 3.423 11.066 -14.381 1.00 74.50 H new ATOM 0 HA HIS A 12 3.574 11.844 -17.043 1.00 75.34 H new ATOM 0 HB2 HIS A 12 1.630 11.623 -15.103 1.00 62.44 H new ATOM 0 HB3 HIS A 12 1.716 13.362 -15.297 1.00 62.44 H new ATOM 0 HD2 HIS A 12 1.249 14.216 -18.077 1.00 55.11 H new ATOM 0 HE1 HIS A 12 -0.929 10.694 -18.998 1.00 60.21 H new ATOM 0 HE2 HIS A 12 -0.367 13.056 -19.763 1.00 42.21 H new ATOM 223 N ALA A 13 4.036 14.369 -14.946 1.00 15.20 N ATOM 224 CA ALA A 13 4.601 15.708 -14.837 1.00 12.35 C ATOM 225 C ALA A 13 6.022 15.751 -15.387 1.00 61.13 C ATOM 226 O ALA A 13 6.405 16.699 -16.072 1.00 40.43 O ATOM 227 CB ALA A 13 4.580 16.173 -13.388 1.00 11.21 C ATOM 0 H ALA A 13 3.644 14.005 -14.078 1.00 15.20 H new ATOM 0 HA ALA A 13 3.988 16.384 -15.434 1.00 12.35 H new ATOM 0 HB1 ALA A 13 5.005 17.175 -13.321 1.00 11.21 H new ATOM 0 HB2 ALA A 13 3.552 16.190 -13.026 1.00 11.21 H new ATOM 0 HB3 ALA A 13 5.168 15.488 -12.777 1.00 11.21 H new ATOM 233 N VAL A 14 6.801 14.718 -15.083 1.00 60.41 N ATOM 234 CA VAL A 14 8.180 14.637 -15.548 1.00 45.12 C ATOM 235 C VAL A 14 8.240 14.367 -17.047 1.00 61.14 C ATOM 236 O VAL A 14 9.183 14.775 -17.726 1.00 72.43 O ATOM 237 CB VAL A 14 8.959 13.534 -14.808 1.00 20.45 C ATOM 238 CG1 VAL A 14 10.371 13.412 -15.361 1.00 55.22 C ATOM 239 CG2 VAL A 14 8.986 13.813 -13.312 1.00 41.25 C ATOM 0 H VAL A 14 6.500 13.925 -14.516 1.00 60.41 H new ATOM 0 HA VAL A 14 8.641 15.602 -15.336 1.00 45.12 H new ATOM 0 HB VAL A 14 8.449 12.584 -14.969 1.00 20.45 H new ATOM 0 HG11 VAL A 14 10.905 12.627 -14.825 1.00 55.22 H new ATOM 0 HG12 VAL A 14 10.326 13.162 -16.421 1.00 55.22 H new ATOM 0 HG13 VAL A 14 10.895 14.359 -15.234 1.00 55.22 H new ATOM 0 HG21 VAL A 14 9.541 13.024 -12.805 1.00 41.25 H new ATOM 0 HG22 VAL A 14 9.471 14.772 -13.129 1.00 41.25 H new ATOM 0 HG23 VAL A 14 7.966 13.843 -12.929 1.00 41.25 H new ATOM 249 N LYS A 15 7.227 13.677 -17.559 1.00 74.33 N ATOM 250 CA LYS A 15 7.161 13.352 -18.979 1.00 51.43 C ATOM 251 C LYS A 15 6.669 14.548 -19.788 1.00 53.24 C ATOM 252 O LYS A 15 6.826 14.593 -21.009 1.00 23.24 O ATOM 253 CB LYS A 15 6.237 12.154 -19.208 1.00 23.34 C ATOM 254 CG LYS A 15 6.759 10.860 -18.606 1.00 2.52 C ATOM 255 CD LYS A 15 5.624 9.932 -18.208 1.00 54.41 C ATOM 256 CE LYS A 15 6.147 8.596 -17.705 1.00 34.24 C ATOM 257 NZ LYS A 15 5.068 7.774 -17.090 1.00 15.13 N ATOM 0 H LYS A 15 6.439 13.331 -17.011 1.00 74.33 H new ATOM 0 HA LYS A 15 8.166 13.096 -19.314 1.00 51.43 H new ATOM 0 HB2 LYS A 15 5.258 12.374 -18.782 1.00 23.34 H new ATOM 0 HB3 LYS A 15 6.095 12.015 -20.280 1.00 23.34 H new ATOM 0 HG2 LYS A 15 7.405 10.358 -19.326 1.00 2.52 H new ATOM 0 HG3 LYS A 15 7.370 11.085 -17.732 1.00 2.52 H new ATOM 0 HD2 LYS A 15 5.022 10.404 -17.431 1.00 54.41 H new ATOM 0 HD3 LYS A 15 4.969 9.769 -19.064 1.00 54.41 H new ATOM 0 HE2 LYS A 15 6.595 8.046 -18.533 1.00 34.24 H new ATOM 0 HE3 LYS A 15 6.936 8.767 -16.972 1.00 34.24 H new ATOM 0 HZ1 LYS A 15 5.485 7.108 -16.408 1.00 15.13 H new ATOM 0 HZ2 LYS A 15 4.395 8.396 -16.599 1.00 15.13 H new ATOM 0 HZ3 LYS A 15 4.570 7.243 -17.833 1.00 15.13 H new ATOM 271 N LYS A 16 6.073 15.517 -19.101 1.00 61.11 N ATOM 272 CA LYS A 16 5.560 16.715 -19.755 1.00 10.15 C ATOM 273 C LYS A 16 6.531 17.880 -19.594 1.00 10.51 C ATOM 274 O LYS A 16 6.900 18.532 -20.571 1.00 4.30 O ATOM 275 CB LYS A 16 4.194 17.092 -19.175 1.00 64.34 C ATOM 276 CG LYS A 16 3.538 18.266 -19.880 1.00 74.25 C ATOM 277 CD LYS A 16 2.065 18.378 -19.523 1.00 1.23 C ATOM 278 CE LYS A 16 1.558 19.803 -19.689 1.00 63.41 C ATOM 279 NZ LYS A 16 1.631 20.255 -21.106 1.00 52.20 N ATOM 0 H LYS A 16 5.933 15.496 -18.091 1.00 61.11 H new ATOM 0 HA LYS A 16 5.450 16.500 -20.818 1.00 10.15 H new ATOM 0 HB2 LYS A 16 3.532 16.228 -19.234 1.00 64.34 H new ATOM 0 HB3 LYS A 16 4.311 17.333 -18.118 1.00 64.34 H new ATOM 0 HG2 LYS A 16 4.051 19.188 -19.607 1.00 74.25 H new ATOM 0 HG3 LYS A 16 3.644 18.150 -20.959 1.00 74.25 H new ATOM 0 HD2 LYS A 16 1.484 17.708 -20.157 1.00 1.23 H new ATOM 0 HD3 LYS A 16 1.913 18.054 -18.493 1.00 1.23 H new ATOM 0 HE2 LYS A 16 0.527 19.865 -19.341 1.00 63.41 H new ATOM 0 HE3 LYS A 16 2.147 20.473 -19.063 1.00 63.41 H new ATOM 0 HZ1 LYS A 16 1.215 21.204 -21.189 1.00 52.20 H new ATOM 0 HZ2 LYS A 16 2.625 20.285 -21.410 1.00 52.20 H new ATOM 0 HZ3 LYS A 16 1.104 19.592 -21.710 1.00 52.20 H new ATOM 293 N TYR A 17 6.941 18.136 -18.357 1.00 5.22 N ATOM 294 CA TYR A 17 7.869 19.224 -18.069 1.00 21.32 C ATOM 295 C TYR A 17 9.142 19.088 -18.898 1.00 24.40 C ATOM 296 O TYR A 17 9.558 20.025 -19.577 1.00 53.44 O ATOM 297 CB TYR A 17 8.217 19.244 -16.579 1.00 52.44 C ATOM 298 CG TYR A 17 7.357 20.188 -15.770 1.00 11.52 C ATOM 299 CD1 TYR A 17 6.082 19.819 -15.359 1.00 21.42 C ATOM 300 CD2 TYR A 17 7.818 21.450 -15.417 1.00 4.42 C ATOM 301 CE1 TYR A 17 5.292 20.678 -14.620 1.00 25.04 C ATOM 302 CE2 TYR A 17 7.036 22.316 -14.677 1.00 24.24 C ATOM 303 CZ TYR A 17 5.774 21.925 -14.281 1.00 2.23 C ATOM 304 OH TYR A 17 4.992 22.785 -13.544 1.00 75.25 O ATOM 0 H TYR A 17 6.646 17.605 -17.537 1.00 5.22 H new ATOM 0 HA TYR A 17 7.383 20.163 -18.335 1.00 21.32 H new ATOM 0 HB2 TYR A 17 8.114 18.236 -16.177 1.00 52.44 H new ATOM 0 HB3 TYR A 17 9.263 19.528 -16.462 1.00 52.44 H new ATOM 0 HD1 TYR A 17 5.702 18.843 -15.622 1.00 21.42 H new ATOM 0 HD2 TYR A 17 8.805 21.760 -15.726 1.00 4.42 H new ATOM 0 HE1 TYR A 17 4.303 20.375 -14.310 1.00 25.04 H new ATOM 0 HE2 TYR A 17 7.411 23.293 -14.410 1.00 24.24 H new ATOM 0 HH TYR A 17 5.480 23.621 -13.390 1.00 75.25 H new ATOM 314 N GLY A 18 9.758 17.911 -18.837 1.00 31.52 N ATOM 315 CA GLY A 18 10.977 17.671 -19.586 1.00 44.22 C ATOM 316 C GLY A 18 11.643 16.363 -19.207 1.00 45.35 C ATOM 317 O GLY A 18 11.457 15.348 -19.877 1.00 61.52 O ATOM 0 H GLY A 18 9.434 17.119 -18.282 1.00 31.52 H new ATOM 0 HA2 GLY A 18 10.749 17.664 -20.652 1.00 44.22 H new ATOM 0 HA3 GLY A 18 11.673 18.492 -19.414 1.00 44.22 H new TER 321 GLY A 18