USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 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 GLY N :NH3+ -169:sc= -0.0289 (180deg=-0.198) USER MOD Single : A 4 LYS NZ :NH3+ 162:sc= -0.0449 (180deg=-0.418) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 158:sc= -0.969 (180deg=-1.49) USER MOD Single : A 16 LYS NZ :NH3+ -174:sc= -0.147! (180deg=-0.295!) USER MOD Single : A 25 HIS : no HD1:sc= -0.192 X(o=-0.19,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 55.111 0.924 -4.839 1.00 0.00 N ATOM 2 CA GLY A 1 55.175 0.138 -3.619 1.00 0.00 C ATOM 3 C GLY A 1 56.101 0.759 -2.593 1.00 0.00 C ATOM 4 O GLY A 1 55.956 0.531 -1.392 1.00 0.00 O ATOM 0 H1 GLY A 1 54.335 0.574 -5.437 1.00 0.00 H new ATOM 0 H2 GLY A 1 54.941 1.922 -4.601 1.00 0.00 H new ATOM 0 H3 GLY A 1 56.010 0.839 -5.354 1.00 0.00 H new ATOM 0 HA2 GLY A 1 54.175 0.044 -3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 1 55.518 -0.870 -3.854 1.00 0.00 H new ATOM 10 N ARG A 2 57.057 1.551 -3.068 1.00 0.00 N ATOM 11 CA ARG A 2 58.009 2.205 -2.179 1.00 0.00 C ATOM 12 C ARG A 2 58.848 3.219 -2.950 1.00 0.00 C ATOM 13 O ARG A 2 59.989 3.504 -2.583 1.00 0.00 O ATOM 14 CB ARG A 2 58.926 1.165 -1.534 1.00 0.00 C ATOM 15 CG ARG A 2 59.650 0.375 -2.628 1.00 0.00 C ATOM 16 CD ARG A 2 60.436 -0.773 -1.993 1.00 0.00 C ATOM 17 NE ARG A 2 61.249 -0.250 -0.858 1.00 0.00 N ATOM 18 CZ ARG A 2 62.037 -1.053 -0.195 1.00 0.00 C ATOM 19 NH1 ARG A 2 63.081 -0.576 0.426 1.00 0.00 N ATOM 20 NH2 ARG A 2 61.780 -2.332 -0.154 1.00 0.00 N ATOM 0 H ARG A 2 57.192 1.754 -4.058 1.00 0.00 H new ATOM 0 HA ARG A 2 57.452 2.726 -1.400 1.00 0.00 H new ATOM 0 HB2 ARG A 2 59.651 1.656 -0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 2 58.344 0.489 -0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 2 58.929 -0.017 -3.346 1.00 0.00 H new ATOM 0 HG3 ARG A 2 60.324 1.031 -3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 2 59.752 -1.544 -1.639 1.00 0.00 H new ATOM 0 HD3 ARG A 2 61.085 -1.238 -2.735 1.00 0.00 H new ATOM 0 HE ARG A 2 61.190 0.735 -0.599 1.00 0.00 H new ATOM 0 HH11 ARG A 2 63.281 0.424 0.393 1.00 0.00 H new ATOM 0 HH12 ARG A 2 63.697 -1.203 0.944 1.00 0.00 H new ATOM 0 HH21 ARG A 2 60.964 -2.704 -0.640 1.00 0.00 H new ATOM 0 HH22 ARG A 2 62.395 -2.959 0.364 1.00 0.00 H new ATOM 34 N ARG A 3 58.276 3.758 -4.020 1.00 0.00 N ATOM 35 CA ARG A 3 58.978 4.738 -4.840 1.00 0.00 C ATOM 36 C ARG A 3 59.303 5.987 -4.024 1.00 0.00 C ATOM 37 O ARG A 3 60.116 6.815 -4.436 1.00 0.00 O ATOM 38 CB ARG A 3 58.114 5.120 -6.047 1.00 0.00 C ATOM 39 CG ARG A 3 58.926 5.980 -7.021 1.00 0.00 C ATOM 40 CD ARG A 3 58.146 6.143 -8.327 1.00 0.00 C ATOM 41 NE ARG A 3 56.886 6.892 -8.062 1.00 0.00 N ATOM 42 CZ ARG A 3 56.147 7.297 -9.059 1.00 0.00 C ATOM 43 NH1 ARG A 3 56.702 7.860 -10.097 1.00 0.00 N ATOM 44 NH2 ARG A 3 54.852 7.141 -9.017 1.00 0.00 N ATOM 0 H ARG A 3 57.333 3.535 -4.339 1.00 0.00 H new ATOM 0 HA ARG A 3 59.912 4.295 -5.187 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.760 4.220 -6.551 1.00 0.00 H new ATOM 0 HB3 ARG A 3 57.232 5.667 -5.715 1.00 0.00 H new ATOM 0 HG2 ARG A 3 59.127 6.956 -6.580 1.00 0.00 H new ATOM 0 HG3 ARG A 3 59.892 5.514 -7.217 1.00 0.00 H new ATOM 0 HD2 ARG A 3 58.751 6.676 -9.060 1.00 0.00 H new ATOM 0 HD3 ARG A 3 57.918 5.165 -8.752 1.00 0.00 H new ATOM 0 HE ARG A 3 56.601 7.088 -7.103 1.00 0.00 H new ATOM 0 HH11 ARG A 3 57.714 7.984 -10.130 1.00 0.00 H new ATOM 0 HH12 ARG A 3 56.124 8.176 -10.876 1.00 0.00 H new ATOM 0 HH21 ARG A 3 54.417 6.703 -8.205 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.275 7.457 -9.796 1.00 0.00 H new ATOM 58 N LYS A 4 58.666 6.115 -2.861 1.00 0.00 N ATOM 59 CA LYS A 4 58.897 7.271 -1.995 1.00 0.00 C ATOM 60 C LYS A 4 58.471 6.966 -0.562 1.00 0.00 C ATOM 61 O LYS A 4 57.411 7.401 -0.114 1.00 0.00 O ATOM 62 CB LYS A 4 58.114 8.476 -2.516 1.00 0.00 C ATOM 63 CG LYS A 4 58.490 9.719 -1.709 1.00 0.00 C ATOM 64 CD LYS A 4 57.831 10.952 -2.332 1.00 0.00 C ATOM 65 CE LYS A 4 58.027 12.157 -1.411 1.00 0.00 C ATOM 66 NZ LYS A 4 59.484 12.378 -1.187 1.00 0.00 N ATOM 0 H LYS A 4 57.992 5.440 -2.499 1.00 0.00 H new ATOM 0 HA LYS A 4 59.963 7.498 -2.002 1.00 0.00 H new ATOM 0 HB2 LYS A 4 58.332 8.636 -3.572 1.00 0.00 H new ATOM 0 HB3 LYS A 4 57.043 8.289 -2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.167 9.605 -0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 4 59.573 9.841 -1.693 1.00 0.00 H new ATOM 0 HD2 LYS A 4 58.266 11.154 -3.311 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.768 10.769 -2.488 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.577 13.045 -1.855 1.00 0.00 H new ATOM 0 HE3 LYS A 4 57.523 11.987 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 59.638 13.343 -0.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 59.836 11.691 -0.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 59.996 12.255 -2.084 1.00 0.00 H new ATOM 80 N ARG A 5 59.309 6.220 0.154 1.00 0.00 N ATOM 81 CA ARG A 5 59.015 5.868 1.540 1.00 0.00 C ATOM 82 C ARG A 5 57.582 5.352 1.681 1.00 0.00 C ATOM 83 O ARG A 5 57.274 4.234 1.269 1.00 0.00 O ATOM 84 CB ARG A 5 59.225 7.089 2.440 1.00 0.00 C ATOM 85 CG ARG A 5 60.690 7.524 2.379 1.00 0.00 C ATOM 86 CD ARG A 5 60.906 8.726 3.298 1.00 0.00 C ATOM 87 NE ARG A 5 62.365 9.000 3.424 1.00 0.00 N ATOM 88 CZ ARG A 5 63.027 9.495 2.415 1.00 0.00 C ATOM 89 NH1 ARG A 5 64.047 8.847 1.922 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.670 10.639 1.897 1.00 0.00 N ATOM 0 H ARG A 5 60.191 5.850 -0.200 1.00 0.00 H new ATOM 0 HA ARG A 5 59.694 5.072 1.846 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.579 7.906 2.119 1.00 0.00 H new ATOM 0 HB3 ARG A 5 58.949 6.849 3.467 1.00 0.00 H new ATOM 0 HG2 ARG A 5 61.337 6.701 2.682 1.00 0.00 H new ATOM 0 HG3 ARG A 5 60.961 7.783 1.355 1.00 0.00 H new ATOM 0 HD2 ARG A 5 60.394 9.601 2.896 1.00 0.00 H new ATOM 0 HD3 ARG A 5 60.476 8.528 4.280 1.00 0.00 H new ATOM 0 HE ARG A 5 62.847 8.800 4.301 1.00 0.00 H new ATOM 0 HH11 ARG A 5 64.327 7.953 2.326 1.00 0.00 H new ATOM 0 HH12 ARG A 5 64.564 9.234 1.133 1.00 0.00 H new ATOM 0 HH21 ARG A 5 61.873 11.146 2.281 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.188 11.025 1.108 1.00 0.00 H new ATOM 104 N LYS A 6 56.710 6.172 2.269 1.00 0.00 N ATOM 105 CA LYS A 6 55.309 5.792 2.465 1.00 0.00 C ATOM 106 C LYS A 6 54.415 7.028 2.418 1.00 0.00 C ATOM 107 O LYS A 6 54.033 7.570 3.455 1.00 0.00 O ATOM 108 CB LYS A 6 55.144 5.093 3.817 1.00 0.00 C ATOM 109 CG LYS A 6 55.894 3.755 3.806 1.00 0.00 C ATOM 110 CD LYS A 6 55.507 2.932 5.041 1.00 0.00 C ATOM 111 CE LYS A 6 55.985 3.633 6.319 1.00 0.00 C ATOM 112 NZ LYS A 6 56.005 2.652 7.441 1.00 0.00 N ATOM 0 H LYS A 6 56.947 7.101 2.617 1.00 0.00 H new ATOM 0 HA LYS A 6 55.017 5.111 1.666 1.00 0.00 H new ATOM 0 HB2 LYS A 6 55.528 5.729 4.615 1.00 0.00 H new ATOM 0 HB3 LYS A 6 54.087 4.926 4.024 1.00 0.00 H new ATOM 0 HG2 LYS A 6 55.654 3.201 2.899 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.970 3.931 3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 6 54.426 2.799 5.074 1.00 0.00 H new ATOM 0 HD3 LYS A 6 55.949 1.937 4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 6 56.981 4.050 6.168 1.00 0.00 H new ATOM 0 HE3 LYS A 6 55.324 4.465 6.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 56.329 3.124 8.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.047 2.274 7.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 56.653 1.872 7.209 1.00 0.00 H new ATOM 126 N TRP A 7 54.088 7.464 1.208 1.00 0.00 N ATOM 127 CA TRP A 7 53.240 8.637 1.027 1.00 0.00 C ATOM 128 C TRP A 7 52.849 8.782 -0.441 1.00 0.00 C ATOM 129 O TRP A 7 52.252 9.781 -0.840 1.00 0.00 O ATOM 130 CB TRP A 7 53.981 9.893 1.490 1.00 0.00 C ATOM 131 CG TRP A 7 53.066 11.072 1.410 1.00 0.00 C ATOM 132 CD1 TRP A 7 53.079 11.999 0.422 1.00 0.00 C ATOM 133 CD2 TRP A 7 52.011 11.470 2.333 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.099 12.943 0.677 1.00 0.00 N ATOM 135 CE2 TRP A 7 51.411 12.665 1.841 1.00 0.00 C ATOM 136 CE3 TRP A 7 51.515 10.918 3.541 1.00 0.00 C ATOM 137 CZ2 TRP A 7 50.354 13.292 2.525 1.00 0.00 C ATOM 138 CZ3 TRP A 7 50.451 11.546 4.233 1.00 0.00 C ATOM 139 CH2 TRP A 7 49.873 12.731 3.724 1.00 0.00 C ATOM 0 H TRP A 7 54.395 7.025 0.340 1.00 0.00 H new ATOM 0 HA TRP A 7 52.337 8.512 1.624 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.335 9.763 2.513 1.00 0.00 H new ATOM 0 HB3 TRP A 7 54.860 10.059 0.868 1.00 0.00 H new ATOM 0 HD1 TRP A 7 53.746 12.001 -0.427 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.909 13.746 0.078 1.00 0.00 H new ATOM 0 HE3 TRP A 7 51.952 10.013 3.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 49.914 14.197 2.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 50.080 11.118 5.153 1.00 0.00 H new ATOM 0 HH2 TRP A 7 49.062 13.207 4.255 1.00 0.00 H new ATOM 150 N LEU A 8 53.195 7.774 -1.235 1.00 0.00 N ATOM 151 CA LEU A 8 52.884 7.786 -2.662 1.00 0.00 C ATOM 152 C LEU A 8 51.403 8.108 -2.875 1.00 0.00 C ATOM 153 O LEU A 8 51.052 9.178 -3.371 1.00 0.00 O ATOM 154 CB LEU A 8 53.241 6.417 -3.320 1.00 0.00 C ATOM 155 CG LEU A 8 54.252 5.630 -2.445 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.508 4.847 -1.340 1.00 0.00 C ATOM 157 CD2 LEU A 8 55.035 4.639 -3.322 1.00 0.00 C ATOM 0 H LEU A 8 53.689 6.940 -0.917 1.00 0.00 H new ATOM 0 HA LEU A 8 53.486 8.559 -3.139 1.00 0.00 H new ATOM 0 HB2 LEU A 8 52.335 5.827 -3.456 1.00 0.00 H new ATOM 0 HB3 LEU A 8 53.664 6.584 -4.311 1.00 0.00 H new ATOM 0 HG LEU A 8 54.939 6.339 -1.983 1.00 0.00 H new ATOM 0 HD11 LEU A 8 54.229 4.299 -0.734 1.00 0.00 H new ATOM 0 HD12 LEU A 8 52.957 5.544 -0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 8 52.812 4.145 -1.798 1.00 0.00 H new ATOM 0 HD21 LEU A 8 55.744 4.088 -2.704 1.00 0.00 H new ATOM 0 HD22 LEU A 8 54.341 3.940 -3.789 1.00 0.00 H new ATOM 0 HD23 LEU A 8 55.575 5.185 -4.095 1.00 0.00 H new ATOM 169 N ARG A 9 50.545 7.167 -2.492 1.00 0.00 N ATOM 170 CA ARG A 9 49.104 7.344 -2.639 1.00 0.00 C ATOM 171 C ARG A 9 48.363 6.384 -1.713 1.00 0.00 C ATOM 172 O ARG A 9 47.184 6.094 -1.916 1.00 0.00 O ATOM 173 CB ARG A 9 48.693 7.099 -4.106 1.00 0.00 C ATOM 174 CG ARG A 9 47.335 7.778 -4.419 1.00 0.00 C ATOM 175 CD ARG A 9 47.550 9.234 -4.859 1.00 0.00 C ATOM 176 NE ARG A 9 48.198 9.255 -6.201 1.00 0.00 N ATOM 177 CZ ARG A 9 48.516 10.394 -6.754 1.00 0.00 C ATOM 178 NH1 ARG A 9 47.649 11.021 -7.500 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.703 10.904 -6.562 1.00 0.00 N ATOM 0 H ARG A 9 50.822 6.276 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 9 48.839 8.366 -2.366 1.00 0.00 H new ATOM 0 HB2 ARG A 9 49.462 7.489 -4.773 1.00 0.00 H new ATOM 0 HB3 ARG A 9 48.621 6.028 -4.294 1.00 0.00 H new ATOM 0 HG2 ARG A 9 46.819 7.227 -5.205 1.00 0.00 H new ATOM 0 HG3 ARG A 9 46.695 7.749 -3.537 1.00 0.00 H new ATOM 0 HD2 ARG A 9 46.596 9.759 -4.896 1.00 0.00 H new ATOM 0 HD3 ARG A 9 48.174 9.756 -4.134 1.00 0.00 H new ATOM 0 HE ARG A 9 48.393 8.380 -6.687 1.00 0.00 H new ATOM 0 HH11 ARG A 9 46.723 10.621 -7.651 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.897 11.911 -7.932 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.381 10.412 -5.980 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.952 11.794 -6.994 1.00 0.00 H new ATOM 193 N ARG A 10 49.061 5.901 -0.686 1.00 0.00 N ATOM 194 CA ARG A 10 48.455 4.980 0.277 1.00 0.00 C ATOM 195 C ARG A 10 47.064 5.483 0.676 1.00 0.00 C ATOM 196 O ARG A 10 46.067 5.141 0.038 1.00 0.00 O ATOM 197 CB ARG A 10 49.363 4.840 1.523 1.00 0.00 C ATOM 198 CG ARG A 10 50.157 6.138 1.743 1.00 0.00 C ATOM 199 CD ARG A 10 50.742 6.156 3.160 1.00 0.00 C ATOM 200 NE ARG A 10 51.239 4.794 3.508 1.00 0.00 N ATOM 201 CZ ARG A 10 51.476 4.482 4.754 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.621 3.232 5.097 1.00 0.00 N ATOM 203 NH2 ARG A 10 51.567 5.422 5.655 1.00 0.00 N ATOM 0 H ARG A 10 50.038 6.129 -0.499 1.00 0.00 H new ATOM 0 HA ARG A 10 48.350 3.998 -0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.757 4.621 2.402 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.048 4.003 1.392 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.958 6.214 1.008 1.00 0.00 H new ATOM 0 HG3 ARG A 10 49.508 7.001 1.597 1.00 0.00 H new ATOM 0 HD2 ARG A 10 51.556 6.878 3.220 1.00 0.00 H new ATOM 0 HD3 ARG A 10 49.982 6.472 3.875 1.00 0.00 H new ATOM 0 HE ARG A 10 51.394 4.105 2.772 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.549 2.498 4.392 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.806 2.988 6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 10 51.453 6.399 5.386 1.00 0.00 H new ATOM 0 HH22 ARG A 10 51.752 5.179 6.628 1.00 0.00 H new ATOM 217 N ILE A 11 47.002 6.308 1.718 1.00 0.00 N ATOM 218 CA ILE A 11 45.727 6.859 2.168 1.00 0.00 C ATOM 219 C ILE A 11 45.338 8.041 1.290 1.00 0.00 C ATOM 220 O ILE A 11 44.172 8.431 1.241 1.00 0.00 O ATOM 221 CB ILE A 11 45.802 7.333 3.637 1.00 0.00 C ATOM 222 CG1 ILE A 11 47.030 8.259 3.834 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.911 6.106 4.553 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.819 9.169 5.053 1.00 0.00 C ATOM 0 H ILE A 11 47.811 6.607 2.262 1.00 0.00 H new ATOM 0 HA ILE A 11 44.980 6.068 2.094 1.00 0.00 H new ATOM 0 HB ILE A 11 44.902 7.895 3.888 1.00 0.00 H new ATOM 0 HG12 ILE A 11 47.929 7.658 3.971 1.00 0.00 H new ATOM 0 HG13 ILE A 11 47.184 8.865 2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 11 45.964 6.431 5.592 1.00 0.00 H new ATOM 0 HG22 ILE A 11 45.036 5.471 4.416 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.810 5.543 4.302 1.00 0.00 H new ATOM 0 HD11 ILE A 11 47.688 9.814 5.180 1.00 0.00 H new ATOM 0 HD12 ILE A 11 45.931 9.783 4.900 1.00 0.00 H new ATOM 0 HD13 ILE A 11 46.688 8.557 5.945 1.00 0.00 H new ATOM 236 N GLY A 12 46.321 8.600 0.592 1.00 0.00 N ATOM 237 CA GLY A 12 46.064 9.721 -0.287 1.00 0.00 C ATOM 238 C GLY A 12 44.990 9.375 -1.286 1.00 0.00 C ATOM 239 O GLY A 12 44.117 10.189 -1.590 1.00 0.00 O ATOM 0 H GLY A 12 47.294 8.294 0.621 1.00 0.00 H new ATOM 0 HA2 GLY A 12 45.758 10.587 0.299 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.979 9.998 -0.810 1.00 0.00 H new ATOM 243 N LYS A 13 45.039 8.142 -1.777 1.00 0.00 N ATOM 244 CA LYS A 13 44.048 7.658 -2.730 1.00 0.00 C ATOM 245 C LYS A 13 42.646 8.023 -2.252 1.00 0.00 C ATOM 246 O LYS A 13 41.692 8.037 -3.028 1.00 0.00 O ATOM 247 CB LYS A 13 44.161 6.140 -2.845 1.00 0.00 C ATOM 248 CG LYS A 13 43.131 5.615 -3.846 1.00 0.00 C ATOM 249 CD LYS A 13 43.411 4.136 -4.145 1.00 0.00 C ATOM 250 CE LYS A 13 43.374 3.316 -2.847 1.00 0.00 C ATOM 251 NZ LYS A 13 42.243 3.778 -1.991 1.00 0.00 N ATOM 0 H LYS A 13 45.755 7.459 -1.530 1.00 0.00 H new ATOM 0 HA LYS A 13 44.228 8.119 -3.701 1.00 0.00 H new ATOM 0 HB2 LYS A 13 45.166 5.865 -3.166 1.00 0.00 H new ATOM 0 HB3 LYS A 13 44.001 5.680 -1.870 1.00 0.00 H new ATOM 0 HG2 LYS A 13 42.125 5.731 -3.443 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.174 6.197 -4.767 1.00 0.00 H new ATOM 0 HD2 LYS A 13 42.670 3.753 -4.847 1.00 0.00 H new ATOM 0 HD3 LYS A 13 44.386 4.032 -4.622 1.00 0.00 H new ATOM 0 HE2 LYS A 13 43.259 2.257 -3.078 1.00 0.00 H new ATOM 0 HE3 LYS A 13 44.317 3.424 -2.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 41.982 3.024 -1.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.532 4.625 -1.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 41.425 4.008 -2.591 1.00 0.00 H new ATOM 265 N GLY A 14 42.543 8.314 -0.955 1.00 0.00 N ATOM 266 CA GLY A 14 41.279 8.680 -0.339 1.00 0.00 C ATOM 267 C GLY A 14 41.100 10.183 -0.247 1.00 0.00 C ATOM 268 O GLY A 14 40.033 10.702 -0.576 1.00 0.00 O ATOM 0 H GLY A 14 43.332 8.301 -0.309 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.459 8.253 -0.916 1.00 0.00 H new ATOM 0 HA3 GLY A 14 41.225 8.248 0.660 1.00 0.00 H new ATOM 272 N VAL A 15 42.143 10.895 0.209 1.00 0.00 N ATOM 273 CA VAL A 15 42.060 12.361 0.344 1.00 0.00 C ATOM 274 C VAL A 15 42.744 13.071 -0.827 1.00 0.00 C ATOM 275 O VAL A 15 42.198 14.029 -1.375 1.00 0.00 O ATOM 276 CB VAL A 15 42.695 12.845 1.670 1.00 0.00 C ATOM 277 CG1 VAL A 15 41.803 12.431 2.843 1.00 0.00 C ATOM 278 CG2 VAL A 15 44.079 12.222 1.852 1.00 0.00 C ATOM 0 H VAL A 15 43.038 10.491 0.486 1.00 0.00 H new ATOM 0 HA VAL A 15 41.000 12.614 0.344 1.00 0.00 H new ATOM 0 HB VAL A 15 42.791 13.930 1.639 1.00 0.00 H new ATOM 0 HG11 VAL A 15 42.249 12.771 3.777 1.00 0.00 H new ATOM 0 HG12 VAL A 15 40.817 12.881 2.727 1.00 0.00 H new ATOM 0 HG13 VAL A 15 41.707 11.345 2.861 1.00 0.00 H new ATOM 0 HG21 VAL A 15 44.515 12.571 2.788 1.00 0.00 H new ATOM 0 HG22 VAL A 15 43.989 11.136 1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 15 44.722 12.515 1.022 1.00 0.00 H new ATOM 288 N LYS A 16 43.933 12.612 -1.214 1.00 0.00 N ATOM 289 CA LYS A 16 44.642 13.246 -2.324 1.00 0.00 C ATOM 290 C LYS A 16 43.799 13.176 -3.593 1.00 0.00 C ATOM 291 O LYS A 16 43.844 14.079 -4.429 1.00 0.00 O ATOM 292 CB LYS A 16 46.003 12.567 -2.560 1.00 0.00 C ATOM 293 CG LYS A 16 47.000 12.942 -1.435 1.00 0.00 C ATOM 294 CD LYS A 16 47.713 14.265 -1.759 1.00 0.00 C ATOM 295 CE LYS A 16 48.739 14.569 -0.666 1.00 0.00 C ATOM 296 NZ LYS A 16 49.670 13.414 -0.522 1.00 0.00 N ATOM 0 H LYS A 16 44.417 11.822 -0.787 1.00 0.00 H new ATOM 0 HA LYS A 16 44.816 14.291 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.875 11.485 -2.594 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.405 12.871 -3.526 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.469 13.032 -0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 16 47.736 12.147 -1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.207 14.197 -2.728 1.00 0.00 H new ATOM 0 HD3 LYS A 16 46.987 15.075 -1.827 1.00 0.00 H new ATOM 0 HE2 LYS A 16 49.298 15.471 -0.917 1.00 0.00 H new ATOM 0 HE3 LYS A 16 48.232 14.761 0.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 50.303 13.577 0.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.122 12.544 -0.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 50.236 13.314 -1.389 1.00 0.00 H new ATOM 310 N ILE A 17 43.021 12.104 -3.729 1.00 0.00 N ATOM 311 CA ILE A 17 42.166 11.942 -4.899 1.00 0.00 C ATOM 312 C ILE A 17 41.124 13.065 -4.942 1.00 0.00 C ATOM 313 O ILE A 17 40.312 13.143 -5.863 1.00 0.00 O ATOM 314 CB ILE A 17 41.459 10.558 -4.874 1.00 0.00 C ATOM 315 CG1 ILE A 17 40.932 10.206 -6.277 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.292 10.571 -3.872 1.00 0.00 C ATOM 317 CD1 ILE A 17 40.367 8.780 -6.286 1.00 0.00 C ATOM 0 H ILE A 17 42.966 11.344 -3.051 1.00 0.00 H new ATOM 0 HA ILE A 17 42.787 11.995 -5.794 1.00 0.00 H new ATOM 0 HB ILE A 17 42.184 9.806 -4.564 1.00 0.00 H new ATOM 0 HG12 ILE A 17 40.157 10.914 -6.571 1.00 0.00 H new ATOM 0 HG13 ILE A 17 41.736 10.291 -7.008 1.00 0.00 H new ATOM 0 HG21 ILE A 17 39.807 9.595 -3.866 1.00 0.00 H new ATOM 0 HG22 ILE A 17 40.671 10.794 -2.875 1.00 0.00 H new ATOM 0 HG23 ILE A 17 39.570 11.333 -4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 17 39.997 8.542 -7.283 1.00 0.00 H new ATOM 0 HD12 ILE A 17 41.153 8.076 -6.012 1.00 0.00 H new ATOM 0 HD13 ILE A 17 39.549 8.708 -5.569 1.00 0.00 H new ATOM 329 N ILE A 18 41.159 13.927 -3.927 1.00 0.00 N ATOM 330 CA ILE A 18 40.221 15.042 -3.832 1.00 0.00 C ATOM 331 C ILE A 18 38.795 14.522 -3.675 1.00 0.00 C ATOM 332 O ILE A 18 38.065 14.370 -4.655 1.00 0.00 O ATOM 333 CB ILE A 18 40.291 15.951 -5.080 1.00 0.00 C ATOM 334 CG1 ILE A 18 41.764 16.243 -5.412 1.00 0.00 C ATOM 335 CG2 ILE A 18 39.554 17.269 -4.799 1.00 0.00 C ATOM 336 CD1 ILE A 18 41.858 17.262 -6.555 1.00 0.00 C ATOM 0 H ILE A 18 41.828 13.874 -3.159 1.00 0.00 H new ATOM 0 HA ILE A 18 40.502 15.629 -2.957 1.00 0.00 H new ATOM 0 HB ILE A 18 39.819 15.449 -5.925 1.00 0.00 H new ATOM 0 HG12 ILE A 18 42.274 16.628 -4.529 1.00 0.00 H new ATOM 0 HG13 ILE A 18 42.270 15.320 -5.695 1.00 0.00 H new ATOM 0 HG21 ILE A 18 39.604 17.909 -5.680 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.511 17.059 -4.562 1.00 0.00 H new ATOM 0 HG23 ILE A 18 40.023 17.775 -3.955 1.00 0.00 H new ATOM 0 HD11 ILE A 18 42.906 17.460 -6.780 1.00 0.00 H new ATOM 0 HD12 ILE A 18 41.366 16.861 -7.441 1.00 0.00 H new ATOM 0 HD13 ILE A 18 41.369 18.190 -6.257 1.00 0.00 H new ATOM 348 N GLY A 19 38.406 14.249 -2.427 1.00 0.00 N ATOM 349 CA GLY A 19 37.069 13.745 -2.126 1.00 0.00 C ATOM 350 C GLY A 19 36.446 14.478 -0.954 1.00 0.00 C ATOM 351 O GLY A 19 36.328 15.703 -0.968 1.00 0.00 O ATOM 0 H GLY A 19 39.002 14.370 -1.608 1.00 0.00 H new ATOM 0 HA2 GLY A 19 36.432 13.854 -3.004 1.00 0.00 H new ATOM 0 HA3 GLY A 19 37.123 12.680 -1.902 1.00 0.00 H new ATOM 355 N GLY A 20 36.046 13.725 0.065 1.00 0.00 N ATOM 356 CA GLY A 20 35.435 14.318 1.240 1.00 0.00 C ATOM 357 C GLY A 20 36.328 15.365 1.875 1.00 0.00 C ATOM 358 O GLY A 20 37.266 15.858 1.248 1.00 0.00 O ATOM 0 H GLY A 20 36.135 12.709 0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 20 34.483 14.772 0.964 1.00 0.00 H new ATOM 0 HA3 GLY A 20 35.216 13.537 1.969 1.00 0.00 H new ATOM 362 N ALA A 21 36.034 15.708 3.125 1.00 0.00 N ATOM 363 CA ALA A 21 36.823 16.708 3.838 1.00 0.00 C ATOM 364 C ALA A 21 36.935 17.982 3.011 1.00 0.00 C ATOM 365 O ALA A 21 37.760 18.851 3.295 1.00 0.00 O ATOM 366 CB ALA A 21 38.209 16.157 4.135 1.00 0.00 C ATOM 0 H ALA A 21 35.262 15.313 3.662 1.00 0.00 H new ATOM 0 HA ALA A 21 36.324 16.945 4.777 1.00 0.00 H new ATOM 0 HB1 ALA A 21 38.793 16.908 4.667 1.00 0.00 H new ATOM 0 HB2 ALA A 21 38.120 15.262 4.751 1.00 0.00 H new ATOM 0 HB3 ALA A 21 38.709 15.905 3.200 1.00 0.00 H new ATOM 372 N ALA A 22 36.099 18.084 1.984 1.00 0.00 N ATOM 373 CA ALA A 22 36.105 19.254 1.115 1.00 0.00 C ATOM 374 C ALA A 22 34.877 19.241 0.211 1.00 0.00 C ATOM 375 O ALA A 22 34.142 20.225 0.129 1.00 0.00 O ATOM 376 CB ALA A 22 37.371 19.265 0.272 1.00 0.00 C ATOM 0 H ALA A 22 35.411 17.374 1.734 1.00 0.00 H new ATOM 0 HA ALA A 22 36.079 20.153 1.731 1.00 0.00 H new ATOM 0 HB1 ALA A 22 37.369 20.142 -0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 22 38.243 19.298 0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 22 37.409 18.363 -0.339 1.00 0.00 H new ATOM 382 N LEU A 23 34.660 18.114 -0.464 1.00 0.00 N ATOM 383 CA LEU A 23 33.516 17.971 -1.360 1.00 0.00 C ATOM 384 C LEU A 23 32.258 17.643 -0.561 1.00 0.00 C ATOM 385 O LEU A 23 31.668 16.574 -0.724 1.00 0.00 O ATOM 386 CB LEU A 23 33.792 16.852 -2.375 1.00 0.00 C ATOM 387 CG LEU A 23 32.741 16.872 -3.512 1.00 0.00 C ATOM 388 CD1 LEU A 23 33.105 17.921 -4.578 1.00 0.00 C ATOM 389 CD2 LEU A 23 32.682 15.492 -4.181 1.00 0.00 C ATOM 0 H LEU A 23 35.259 17.290 -0.408 1.00 0.00 H new ATOM 0 HA LEU A 23 33.362 18.911 -1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 23 34.791 16.973 -2.794 1.00 0.00 H new ATOM 0 HB3 LEU A 23 33.772 15.885 -1.872 1.00 0.00 H new ATOM 0 HG LEU A 23 31.774 17.126 -3.077 1.00 0.00 H new ATOM 0 HD11 LEU A 23 32.352 17.916 -5.366 1.00 0.00 H new ATOM 0 HD12 LEU A 23 33.143 18.909 -4.119 1.00 0.00 H new ATOM 0 HD13 LEU A 23 34.079 17.682 -5.006 1.00 0.00 H new ATOM 0 HD21 LEU A 23 31.942 15.507 -4.981 1.00 0.00 H new ATOM 0 HD22 LEU A 23 33.660 15.246 -4.596 1.00 0.00 H new ATOM 0 HD23 LEU A 23 32.402 14.741 -3.442 1.00 0.00 H new ATOM 401 N ASP A 24 31.853 18.568 0.305 1.00 0.00 N ATOM 402 CA ASP A 24 30.664 18.367 1.130 1.00 0.00 C ATOM 403 C ASP A 24 30.152 19.702 1.665 1.00 0.00 C ATOM 404 O ASP A 24 28.966 19.847 1.963 1.00 0.00 O ATOM 405 CB ASP A 24 30.995 17.438 2.302 1.00 0.00 C ATOM 406 CG ASP A 24 29.748 17.243 3.168 1.00 0.00 C ATOM 407 OD1 ASP A 24 29.905 17.078 4.367 1.00 0.00 O ATOM 408 OD2 ASP A 24 28.660 17.262 2.617 1.00 0.00 O ATOM 0 H ASP A 24 32.327 19.459 0.454 1.00 0.00 H new ATOM 0 HA ASP A 24 29.887 17.914 0.514 1.00 0.00 H new ATOM 0 HB2 ASP A 24 31.346 16.476 1.929 1.00 0.00 H new ATOM 0 HB3 ASP A 24 31.802 17.862 2.899 1.00 0.00 H new ATOM 413 N HIS A 25 31.051 20.674 1.783 1.00 0.00 N ATOM 414 CA HIS A 25 30.679 21.995 2.282 1.00 0.00 C ATOM 415 C HIS A 25 29.975 22.802 1.196 1.00 0.00 C ATOM 416 O HIS A 25 28.869 23.303 1.402 1.00 0.00 O ATOM 417 CB HIS A 25 31.927 22.747 2.750 1.00 0.00 C ATOM 418 CG HIS A 25 32.503 22.062 3.959 1.00 0.00 C ATOM 419 ND1 HIS A 25 33.629 22.537 4.613 1.00 0.00 N ATOM 420 CD2 HIS A 25 32.120 20.934 4.644 1.00 0.00 C ATOM 421 CE1 HIS A 25 33.881 21.708 5.642 1.00 0.00 C ATOM 422 NE2 HIS A 25 32.992 20.713 5.706 1.00 0.00 N ATOM 0 H HIS A 25 32.037 20.574 1.542 1.00 0.00 H new ATOM 0 HA HIS A 25 29.996 21.865 3.121 1.00 0.00 H new ATOM 0 HB2 HIS A 25 32.667 22.778 1.950 1.00 0.00 H new ATOM 0 HB3 HIS A 25 31.673 23.779 2.990 1.00 0.00 H new ATOM 0 HD2 HIS A 25 31.272 20.313 4.396 1.00 0.00 H new ATOM 0 HE1 HIS A 25 34.702 21.832 6.332 1.00 0.00 H new ATOM 0 HE2 HIS A 25 32.959 19.954 6.387 1.00 0.00 H new ATOM 430 N LEU A 26 30.621 22.926 0.041 1.00 0.00 N ATOM 431 CA LEU A 26 30.044 23.678 -1.069 1.00 0.00 C ATOM 432 C LEU A 26 29.633 25.074 -0.601 1.00 0.00 C ATOM 433 O LEU A 26 30.210 25.617 0.341 1.00 0.00 O ATOM 434 CB LEU A 26 28.821 22.929 -1.628 1.00 0.00 C ATOM 435 CG LEU A 26 29.269 21.767 -2.529 1.00 0.00 C ATOM 436 CD1 LEU A 26 30.272 20.878 -1.782 1.00 0.00 C ATOM 437 CD2 LEU A 26 28.044 20.938 -2.924 1.00 0.00 C ATOM 0 H LEU A 26 31.537 22.519 -0.151 1.00 0.00 H new ATOM 0 HA LEU A 26 30.792 23.777 -1.856 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.214 22.548 -0.807 1.00 0.00 H new ATOM 0 HB3 LEU A 26 28.194 23.617 -2.196 1.00 0.00 H new ATOM 0 HG LEU A 26 29.749 22.167 -3.422 1.00 0.00 H new ATOM 0 HD11 LEU A 26 30.583 20.058 -2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 26 31.143 21.469 -1.501 1.00 0.00 H new ATOM 0 HD13 LEU A 26 29.803 20.475 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 26 28.355 20.112 -3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 26 27.567 20.543 -2.027 1.00 0.00 H new ATOM 0 HD23 LEU A 26 27.337 21.568 -3.463 1.00 0.00 H new TER 449 LEU A 26