USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 239 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.00517) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 MET CE :methyl -165:sc= 0 (180deg=-0.0524) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 10.327 8.175 -2.478 1.00 0.00 N ATOM 2 CA SER A 1 10.826 9.348 -3.174 1.00 0.00 C ATOM 3 C SER A 1 11.534 8.930 -4.464 1.00 0.00 C ATOM 4 O SER A 1 11.149 9.352 -5.553 1.00 0.00 O ATOM 5 CB SER A 1 11.775 10.155 -2.285 1.00 0.00 C ATOM 6 OG SER A 1 11.096 10.754 -1.185 1.00 0.00 O ATOM 0 H1 SER A 1 9.848 8.468 -1.603 1.00 0.00 H new ATOM 0 H2 SER A 1 9.654 7.669 -3.089 1.00 0.00 H new ATOM 0 H3 SER A 1 11.122 7.546 -2.243 1.00 0.00 H new ATOM 0 HA SER A 1 9.977 9.984 -3.423 1.00 0.00 H new ATOM 0 HB2 SER A 1 12.565 9.503 -1.912 1.00 0.00 H new ATOM 0 HB3 SER A 1 12.257 10.931 -2.880 1.00 0.00 H new ATOM 0 HG SER A 1 11.736 11.259 -0.641 1.00 0.00 H new ATOM 12 N LEU A 2 12.559 8.106 -4.298 1.00 0.00 N ATOM 13 CA LEU A 2 13.325 7.627 -5.436 1.00 0.00 C ATOM 14 C LEU A 2 12.892 6.197 -5.770 1.00 0.00 C ATOM 15 O LEU A 2 12.507 5.438 -4.882 1.00 0.00 O ATOM 16 CB LEU A 2 14.825 7.769 -5.171 1.00 0.00 C ATOM 17 CG LEU A 2 15.634 8.479 -6.258 1.00 0.00 C ATOM 18 CD1 LEU A 2 16.869 9.160 -5.666 1.00 0.00 C ATOM 19 CD2 LEU A 2 15.998 7.514 -7.389 1.00 0.00 C ATOM 0 H LEU A 2 12.876 7.758 -3.393 1.00 0.00 H new ATOM 0 HA LEU A 2 13.122 8.237 -6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.959 8.310 -4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.244 6.773 -5.026 1.00 0.00 H new ATOM 0 HG LEU A 2 15.011 9.262 -6.691 1.00 0.00 H new ATOM 0 HD11 LEU A 2 17.426 9.657 -6.460 1.00 0.00 H new ATOM 0 HD12 LEU A 2 16.558 9.896 -4.925 1.00 0.00 H new ATOM 0 HD13 LEU A 2 17.504 8.412 -5.191 1.00 0.00 H new ATOM 0 HD21 LEU A 2 16.573 8.044 -8.149 1.00 0.00 H new ATOM 0 HD22 LEU A 2 16.594 6.694 -6.990 1.00 0.00 H new ATOM 0 HD23 LEU A 2 15.087 7.116 -7.835 1.00 0.00 H new ATOM 31 N LYS A 3 12.969 5.874 -7.053 1.00 0.00 N ATOM 32 CA LYS A 3 12.590 4.550 -7.516 1.00 0.00 C ATOM 33 C LYS A 3 13.826 3.647 -7.530 1.00 0.00 C ATOM 34 O LYS A 3 14.755 3.873 -8.302 1.00 0.00 O ATOM 35 CB LYS A 3 11.876 4.637 -8.865 1.00 0.00 C ATOM 36 CG LYS A 3 12.847 5.058 -9.972 1.00 0.00 C ATOM 37 CD LYS A 3 12.102 5.325 -11.281 1.00 0.00 C ATOM 38 CE LYS A 3 11.818 4.020 -12.027 1.00 0.00 C ATOM 39 NZ LYS A 3 10.404 3.621 -11.855 1.00 0.00 N ATOM 0 H LYS A 3 13.288 6.507 -7.786 1.00 0.00 H new ATOM 0 HA LYS A 3 11.872 4.098 -6.832 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.435 3.671 -9.111 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.057 5.354 -8.802 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.386 5.955 -9.666 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.591 4.276 -10.125 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.164 5.839 -11.071 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.695 5.987 -11.912 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.040 4.144 -13.087 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.472 3.232 -11.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.272 2.650 -12.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 10.152 3.663 -10.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 9.793 4.269 -12.392 1.00 0.00 H new ATOM 53 N GLY A 4 13.795 2.643 -6.666 1.00 0.00 N ATOM 54 CA GLY A 4 14.900 1.705 -6.570 1.00 0.00 C ATOM 55 C GLY A 4 14.412 0.325 -6.124 1.00 0.00 C ATOM 56 O GLY A 4 14.483 -0.639 -6.886 1.00 0.00 O ATOM 0 H GLY A 4 13.022 2.459 -6.026 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.397 1.624 -7.536 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.639 2.080 -5.862 1.00 0.00 H new ATOM 60 N PHE A 5 13.928 0.274 -4.892 1.00 0.00 N ATOM 61 CA PHE A 5 13.428 -0.971 -4.335 1.00 0.00 C ATOM 62 C PHE A 5 11.900 -1.024 -4.395 1.00 0.00 C ATOM 63 O PHE A 5 11.229 -0.035 -4.101 1.00 0.00 O ATOM 64 CB PHE A 5 13.870 -1.017 -2.872 1.00 0.00 C ATOM 65 CG PHE A 5 15.379 -1.191 -2.683 1.00 0.00 C ATOM 66 CD1 PHE A 5 16.233 -0.216 -3.096 1.00 0.00 C ATOM 67 CD2 PHE A 5 15.867 -2.321 -2.104 1.00 0.00 C ATOM 68 CE1 PHE A 5 17.633 -0.377 -2.922 1.00 0.00 C ATOM 69 CE2 PHE A 5 17.267 -2.482 -1.929 1.00 0.00 C ATOM 70 CZ PHE A 5 18.120 -1.507 -2.342 1.00 0.00 C ATOM 0 H PHE A 5 13.871 1.075 -4.263 1.00 0.00 H new ATOM 0 HA PHE A 5 13.817 -1.815 -4.904 1.00 0.00 H new ATOM 0 HB2 PHE A 5 13.556 -0.097 -2.379 1.00 0.00 H new ATOM 0 HB3 PHE A 5 13.355 -1.838 -2.373 1.00 0.00 H new ATOM 0 HD1 PHE A 5 15.846 0.681 -3.556 1.00 0.00 H new ATOM 0 HD2 PHE A 5 15.189 -3.096 -1.777 1.00 0.00 H new ATOM 0 HE1 PHE A 5 18.311 0.397 -3.250 1.00 0.00 H new ATOM 0 HE2 PHE A 5 17.654 -3.379 -1.468 1.00 0.00 H new ATOM 0 HZ PHE A 5 19.185 -1.630 -2.209 1.00 0.00 H new ATOM 80 N ARG A 6 11.394 -2.187 -4.776 1.00 0.00 N ATOM 81 CA ARG A 6 9.958 -2.381 -4.879 1.00 0.00 C ATOM 82 C ARG A 6 9.273 -1.980 -3.570 1.00 0.00 C ATOM 83 O ARG A 6 8.074 -1.710 -3.550 1.00 0.00 O ATOM 84 CB ARG A 6 9.620 -3.840 -5.195 1.00 0.00 C ATOM 85 CG ARG A 6 9.233 -4.006 -6.666 1.00 0.00 C ATOM 86 CD ARG A 6 9.811 -5.300 -7.243 1.00 0.00 C ATOM 87 NE ARG A 6 8.767 -6.347 -7.281 1.00 0.00 N ATOM 88 CZ ARG A 6 9.004 -7.643 -7.576 1.00 0.00 C ATOM 89 NH1 ARG A 6 10.256 -8.062 -7.862 1.00 0.00 N ATOM 90 NH2 ARG A 6 7.996 -8.495 -7.580 1.00 0.00 N ATOM 0 H ARG A 6 11.953 -3.005 -5.017 1.00 0.00 H new ATOM 0 HA ARG A 6 9.596 -1.751 -5.692 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.477 -4.473 -4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.800 -4.173 -4.559 1.00 0.00 H new ATOM 0 HG2 ARG A 6 8.147 -4.014 -6.761 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.597 -3.154 -7.240 1.00 0.00 H new ATOM 0 HD2 ARG A 6 10.195 -5.121 -8.247 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.652 -5.635 -6.636 1.00 0.00 H new ATOM 0 HE ARG A 6 7.807 -6.073 -7.071 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.030 -7.398 -7.856 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.427 -9.043 -8.084 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.054 -8.171 -7.362 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.159 -9.477 -7.801 1.00 0.00 H new ATOM 103 N LEU A 7 10.066 -1.954 -2.509 1.00 0.00 N ATOM 104 CA LEU A 7 9.552 -1.591 -1.200 1.00 0.00 C ATOM 105 C LEU A 7 8.760 -0.286 -1.312 1.00 0.00 C ATOM 106 O LEU A 7 7.649 -0.184 -0.794 1.00 0.00 O ATOM 107 CB LEU A 7 10.687 -1.534 -0.175 1.00 0.00 C ATOM 108 CG LEU A 7 10.841 -2.763 0.724 1.00 0.00 C ATOM 109 CD1 LEU A 7 11.801 -3.779 0.103 1.00 0.00 C ATOM 110 CD2 LEU A 7 11.268 -2.360 2.136 1.00 0.00 C ATOM 0 H LEU A 7 11.061 -2.178 -2.529 1.00 0.00 H new ATOM 0 HA LEU A 7 8.863 -2.354 -0.837 1.00 0.00 H new ATOM 0 HB2 LEU A 7 11.625 -1.379 -0.709 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.533 -0.661 0.460 1.00 0.00 H new ATOM 0 HG LEU A 7 9.869 -3.248 0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 7 11.893 -4.643 0.762 1.00 0.00 H new ATOM 0 HD12 LEU A 7 11.415 -4.100 -0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 7 12.780 -3.319 -0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.370 -3.252 2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.224 -1.838 2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.515 -1.702 2.570 1.00 0.00 H new ATOM 122 N VAL A 8 9.363 0.679 -1.991 1.00 0.00 N ATOM 123 CA VAL A 8 8.728 1.972 -2.178 1.00 0.00 C ATOM 124 C VAL A 8 7.370 1.775 -2.856 1.00 0.00 C ATOM 125 O VAL A 8 6.417 2.496 -2.566 1.00 0.00 O ATOM 126 CB VAL A 8 9.658 2.904 -2.958 1.00 0.00 C ATOM 127 CG1 VAL A 8 9.010 4.274 -3.166 1.00 0.00 C ATOM 128 CG2 VAL A 8 11.012 3.037 -2.260 1.00 0.00 C ATOM 0 H VAL A 8 10.285 0.591 -2.418 1.00 0.00 H new ATOM 0 HA VAL A 8 8.544 2.450 -1.216 1.00 0.00 H new ATOM 0 HB VAL A 8 9.830 2.462 -3.939 1.00 0.00 H new ATOM 0 HG11 VAL A 8 9.691 4.918 -3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 8 8.082 4.156 -3.726 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.794 4.725 -2.198 1.00 0.00 H new ATOM 0 HG21 VAL A 8 11.654 3.705 -2.835 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.867 3.445 -1.260 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.482 2.056 -2.187 1.00 0.00 H new ATOM 138 N LEU A 9 7.326 0.796 -3.747 1.00 0.00 N ATOM 139 CA LEU A 9 6.102 0.496 -4.470 1.00 0.00 C ATOM 140 C LEU A 9 5.107 -0.176 -3.521 1.00 0.00 C ATOM 141 O LEU A 9 3.897 -0.089 -3.723 1.00 0.00 O ATOM 142 CB LEU A 9 6.408 -0.327 -5.722 1.00 0.00 C ATOM 143 CG LEU A 9 6.484 0.454 -7.036 1.00 0.00 C ATOM 144 CD1 LEU A 9 7.262 -0.329 -8.096 1.00 0.00 C ATOM 145 CD2 LEU A 9 5.087 0.846 -7.523 1.00 0.00 C ATOM 0 H LEU A 9 8.119 0.200 -3.985 1.00 0.00 H new ATOM 0 HA LEU A 9 5.635 1.414 -4.826 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.358 -0.840 -5.572 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.642 -1.096 -5.823 1.00 0.00 H new ATOM 0 HG LEU A 9 7.032 1.378 -6.852 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.301 0.249 -9.020 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.276 -0.514 -7.741 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.764 -1.280 -8.284 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.170 1.400 -8.458 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.493 -0.053 -7.685 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.602 1.471 -6.773 1.00 0.00 H new ATOM 157 N PHE A 10 5.654 -0.829 -2.506 1.00 0.00 N ATOM 158 CA PHE A 10 4.829 -1.514 -1.525 1.00 0.00 C ATOM 159 C PHE A 10 4.272 -0.530 -0.495 1.00 0.00 C ATOM 160 O PHE A 10 3.267 -0.811 0.156 1.00 0.00 O ATOM 161 CB PHE A 10 5.729 -2.526 -0.813 1.00 0.00 C ATOM 162 CG PHE A 10 5.609 -3.952 -1.352 1.00 0.00 C ATOM 163 CD1 PHE A 10 4.399 -4.570 -1.380 1.00 0.00 C ATOM 164 CD2 PHE A 10 6.715 -4.603 -1.805 1.00 0.00 C ATOM 165 CE1 PHE A 10 4.288 -5.895 -1.880 1.00 0.00 C ATOM 166 CE2 PHE A 10 6.604 -5.927 -2.306 1.00 0.00 C ATOM 167 CZ PHE A 10 5.394 -6.545 -2.333 1.00 0.00 C ATOM 0 H PHE A 10 6.658 -0.898 -2.342 1.00 0.00 H new ATOM 0 HA PHE A 10 3.986 -1.997 -2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.766 -2.201 -0.902 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.486 -2.528 0.250 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.521 -4.053 -1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 10 7.677 -4.113 -1.783 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.326 -6.386 -1.901 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.482 -6.443 -2.666 1.00 0.00 H new ATOM 0 HZ PHE A 10 5.310 -7.552 -2.714 1.00 0.00 H new ATOM 177 N VAL A 11 4.949 0.602 -0.378 1.00 0.00 N ATOM 178 CA VAL A 11 4.535 1.629 0.562 1.00 0.00 C ATOM 179 C VAL A 11 3.302 2.350 0.013 1.00 0.00 C ATOM 180 O VAL A 11 2.361 2.632 0.754 1.00 0.00 O ATOM 181 CB VAL A 11 5.701 2.575 0.853 1.00 0.00 C ATOM 182 CG1 VAL A 11 5.254 3.741 1.737 1.00 0.00 C ATOM 183 CG2 VAL A 11 6.872 1.823 1.488 1.00 0.00 C ATOM 0 H VAL A 11 5.783 0.831 -0.919 1.00 0.00 H new ATOM 0 HA VAL A 11 4.253 1.182 1.515 1.00 0.00 H new ATOM 0 HB VAL A 11 6.043 2.987 -0.097 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.102 4.398 1.929 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.468 4.301 1.230 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.873 3.355 2.683 1.00 0.00 H new ATOM 0 HG21 VAL A 11 7.688 2.519 1.685 1.00 0.00 H new ATOM 0 HG22 VAL A 11 6.548 1.370 2.425 1.00 0.00 H new ATOM 0 HG23 VAL A 11 7.216 1.044 0.808 1.00 0.00 H new ATOM 193 N LYS A 12 3.347 2.629 -1.281 1.00 0.00 N ATOM 194 CA LYS A 12 2.246 3.312 -1.939 1.00 0.00 C ATOM 195 C LYS A 12 1.040 2.375 -2.010 1.00 0.00 C ATOM 196 O LYS A 12 -0.052 2.789 -2.397 1.00 0.00 O ATOM 197 CB LYS A 12 2.687 3.852 -3.301 1.00 0.00 C ATOM 198 CG LYS A 12 1.882 5.094 -3.684 1.00 0.00 C ATOM 199 CD LYS A 12 2.634 6.373 -3.307 1.00 0.00 C ATOM 200 CE LYS A 12 2.034 7.590 -4.014 1.00 0.00 C ATOM 201 NZ LYS A 12 3.100 8.542 -4.400 1.00 0.00 N ATOM 0 H LYS A 12 4.129 2.394 -1.892 1.00 0.00 H new ATOM 0 HA LYS A 12 1.939 4.184 -1.361 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.749 4.097 -3.273 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.558 3.082 -4.061 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.684 5.087 -4.756 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.915 5.075 -3.181 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.593 6.518 -2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.686 6.274 -3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.486 7.270 -4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.318 8.083 -3.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.676 9.362 -4.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.606 8.861 -3.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.768 8.073 -5.044 1.00 0.00 H new ATOM 215 N ARG A 13 1.277 1.127 -1.630 1.00 0.00 N ATOM 216 CA ARG A 13 0.223 0.127 -1.646 1.00 0.00 C ATOM 217 C ARG A 13 -0.480 0.074 -0.289 1.00 0.00 C ATOM 218 O ARG A 13 -1.697 -0.093 -0.221 1.00 0.00 O ATOM 219 CB ARG A 13 0.783 -1.258 -1.978 1.00 0.00 C ATOM 220 CG ARG A 13 0.509 -1.626 -3.437 1.00 0.00 C ATOM 221 CD ARG A 13 1.807 -1.657 -4.247 1.00 0.00 C ATOM 222 NE ARG A 13 1.705 -2.666 -5.326 1.00 0.00 N ATOM 223 CZ ARG A 13 2.413 -2.619 -6.475 1.00 0.00 C ATOM 224 NH1 ARG A 13 3.279 -1.610 -6.705 1.00 0.00 N ATOM 225 NH2 ARG A 13 2.243 -3.573 -7.371 1.00 0.00 N ATOM 0 H ARG A 13 2.183 0.786 -1.309 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.492 0.412 -2.418 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.857 -1.274 -1.791 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.334 -2.003 -1.321 1.00 0.00 H new ATOM 0 HG2 ARG A 13 0.023 -2.600 -3.485 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.180 -0.904 -3.875 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.002 -0.674 -4.674 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.647 -1.894 -3.594 1.00 0.00 H new ATOM 0 HE ARG A 13 1.060 -3.445 -5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.403 -0.875 -6.008 1.00 0.00 H new ATOM 0 HH12 ARG A 13 3.810 -1.582 -7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.585 -4.331 -7.190 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.770 -3.552 -8.244 1.00 0.00 H new ATOM 238 N TYR A 14 0.316 0.220 0.760 1.00 0.00 N ATOM 239 CA TYR A 14 -0.214 0.190 2.112 1.00 0.00 C ATOM 240 C TYR A 14 -1.103 1.406 2.378 1.00 0.00 C ATOM 241 O TYR A 14 -2.051 1.327 3.159 1.00 0.00 O ATOM 242 CB TYR A 14 0.999 0.247 3.042 1.00 0.00 C ATOM 243 CG TYR A 14 1.175 1.590 3.754 1.00 0.00 C ATOM 244 CD1 TYR A 14 0.234 2.014 4.671 1.00 0.00 C ATOM 245 CD2 TYR A 14 2.275 2.378 3.480 1.00 0.00 C ATOM 246 CE1 TYR A 14 0.399 3.277 5.342 1.00 0.00 C ATOM 247 CE2 TYR A 14 2.440 3.641 4.151 1.00 0.00 C ATOM 248 CZ TYR A 14 1.494 4.029 5.048 1.00 0.00 C ATOM 249 OH TYR A 14 1.650 5.222 5.681 1.00 0.00 O ATOM 0 H TYR A 14 1.325 0.359 0.701 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.818 -0.704 2.268 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.907 -0.540 3.790 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.898 0.034 2.463 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.627 1.398 4.885 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.011 2.047 2.763 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.329 3.620 6.062 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.296 4.267 3.947 1.00 0.00 H new ATOM 0 HH TYR A 14 2.476 5.650 5.374 1.00 0.00 H new ATOM 259 N VAL A 15 -0.767 2.502 1.714 1.00 0.00 N ATOM 260 CA VAL A 15 -1.523 3.733 1.869 1.00 0.00 C ATOM 261 C VAL A 15 -2.903 3.563 1.230 1.00 0.00 C ATOM 262 O VAL A 15 -3.924 3.790 1.879 1.00 0.00 O ATOM 263 CB VAL A 15 -0.735 4.908 1.288 1.00 0.00 C ATOM 264 CG1 VAL A 15 0.605 5.080 2.006 1.00 0.00 C ATOM 265 CG2 VAL A 15 -0.532 4.739 -0.219 1.00 0.00 C ATOM 0 H VAL A 15 0.019 2.563 1.067 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.679 3.955 2.925 1.00 0.00 H new ATOM 0 HB VAL A 15 -1.319 5.815 1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.144 5.922 1.573 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.429 5.268 3.065 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.198 4.172 1.892 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.031 5.588 -0.608 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.020 3.819 -0.411 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.502 4.690 -0.714 1.00 0.00 H new ATOM 275 N ARG A 16 -2.889 3.165 -0.033 1.00 0.00 N ATOM 276 CA ARG A 16 -4.126 2.962 -0.767 1.00 0.00 C ATOM 277 C ARG A 16 -4.925 1.811 -0.152 1.00 0.00 C ATOM 278 O ARG A 16 -6.139 1.727 -0.333 1.00 0.00 O ATOM 279 CB ARG A 16 -3.848 2.652 -2.240 1.00 0.00 C ATOM 280 CG ARG A 16 -5.135 2.717 -3.066 1.00 0.00 C ATOM 281 CD ARG A 16 -4.823 2.766 -4.563 1.00 0.00 C ATOM 282 NE ARG A 16 -4.832 4.169 -5.036 1.00 0.00 N ATOM 283 CZ ARG A 16 -4.969 4.530 -6.330 1.00 0.00 C ATOM 284 NH1 ARG A 16 -5.110 3.593 -7.292 1.00 0.00 N ATOM 285 NH2 ARG A 16 -4.964 5.813 -6.640 1.00 0.00 N ATOM 0 H ARG A 16 -2.040 2.978 -0.567 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.704 3.884 -0.705 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -3.122 3.363 -2.634 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -3.404 1.661 -2.329 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -5.755 1.848 -2.848 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -5.710 3.598 -2.782 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.849 2.315 -4.755 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.559 2.182 -5.116 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.728 4.909 -4.341 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.114 2.604 -7.044 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -5.213 3.875 -8.267 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.858 6.514 -5.907 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.066 6.103 -7.613 1.00 0.00 H new ATOM 298 N LYS A 17 -4.212 0.953 0.562 1.00 0.00 N ATOM 299 CA LYS A 17 -4.840 -0.189 1.205 1.00 0.00 C ATOM 300 C LYS A 17 -5.450 0.253 2.537 1.00 0.00 C ATOM 301 O LYS A 17 -6.366 -0.389 3.048 1.00 0.00 O ATOM 302 CB LYS A 17 -3.845 -1.344 1.337 1.00 0.00 C ATOM 303 CG LYS A 17 -4.426 -2.473 2.189 1.00 0.00 C ATOM 304 CD LYS A 17 -3.882 -2.418 3.618 1.00 0.00 C ATOM 305 CE LYS A 17 -4.070 -3.759 4.329 1.00 0.00 C ATOM 306 NZ LYS A 17 -2.992 -4.700 3.956 1.00 0.00 N ATOM 0 H LYS A 17 -3.205 1.025 0.710 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.656 -0.571 0.591 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -3.590 -1.724 0.348 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.920 -0.983 1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.513 -2.397 2.207 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -4.181 -3.435 1.740 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.824 -2.158 3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.392 -1.632 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.071 -3.608 5.408 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.039 -4.184 4.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.136 -5.605 4.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.009 -4.858 2.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.072 -4.300 4.229 1.00 0.00 H new ATOM 320 N MET A 18 -4.915 1.346 3.062 1.00 0.00 N ATOM 321 CA MET A 18 -5.395 1.882 4.325 1.00 0.00 C ATOM 322 C MET A 18 -6.760 2.552 4.154 1.00 0.00 C ATOM 323 O MET A 18 -7.675 2.314 4.940 1.00 0.00 O ATOM 324 CB MET A 18 -4.389 2.900 4.863 1.00 0.00 C ATOM 325 CG MET A 18 -4.056 2.620 6.330 1.00 0.00 C ATOM 326 SD MET A 18 -4.886 3.801 7.380 1.00 0.00 S ATOM 327 CE MET A 18 -6.161 2.761 8.070 1.00 0.00 C ATOM 0 H MET A 18 -4.154 1.875 2.636 1.00 0.00 H new ATOM 0 HA MET A 18 -5.503 1.058 5.030 1.00 0.00 H new ATOM 0 HB2 MET A 18 -3.477 2.866 4.267 1.00 0.00 H new ATOM 0 HB3 MET A 18 -4.797 3.906 4.765 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.362 1.608 6.594 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.979 2.678 6.484 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.926 3.383 8.535 1.00 0.00 H new ATOM 0 HE2 MET A 18 -6.611 2.163 7.278 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.726 2.100 8.820 1.00 0.00 H new ATOM 337 N ARG A 19 -6.853 3.377 3.121 1.00 0.00 N ATOM 338 CA ARG A 19 -8.090 4.083 2.836 1.00 0.00 C ATOM 339 C ARG A 19 -9.174 3.098 2.393 1.00 0.00 C ATOM 340 O ARG A 19 -10.318 3.189 2.835 1.00 0.00 O ATOM 341 CB ARG A 19 -7.886 5.132 1.741 1.00 0.00 C ATOM 342 CG ARG A 19 -7.993 6.548 2.312 1.00 0.00 C ATOM 343 CD ARG A 19 -6.621 7.074 2.736 1.00 0.00 C ATOM 344 NE ARG A 19 -6.731 8.484 3.170 1.00 0.00 N ATOM 345 CZ ARG A 19 -5.799 9.124 3.908 1.00 0.00 C ATOM 346 NH1 ARG A 19 -4.677 8.484 4.300 1.00 0.00 N ATOM 347 NH2 ARG A 19 -6.001 10.386 4.239 1.00 0.00 N ATOM 0 H ARG A 19 -6.091 3.572 2.471 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.403 4.586 3.751 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.908 4.995 1.279 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.631 4.995 0.957 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.426 7.213 1.565 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.667 6.548 3.169 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.224 6.465 3.548 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.919 6.994 1.906 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.563 9.005 2.894 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.528 7.509 4.039 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.978 8.975 4.857 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.851 10.863 3.938 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.307 10.884 4.796 1.00 0.00 H new ATOM 360 N LYS A 20 -8.776 2.179 1.526 1.00 0.00 N ATOM 361 CA LYS A 20 -9.699 1.179 1.019 1.00 0.00 C ATOM 362 C LYS A 20 -11.051 1.835 0.737 1.00 0.00 C ATOM 363 O LYS A 20 -11.916 1.884 1.610 1.00 0.00 O ATOM 364 CB LYS A 20 -9.780 -0.011 1.979 1.00 0.00 C ATOM 365 CG LYS A 20 -9.951 0.462 3.425 1.00 0.00 C ATOM 366 CD LYS A 20 -10.069 -0.726 4.380 1.00 0.00 C ATOM 367 CE LYS A 20 -8.993 -0.667 5.465 1.00 0.00 C ATOM 368 NZ LYS A 20 -9.509 0.020 6.670 1.00 0.00 N ATOM 0 H LYS A 20 -7.826 2.106 1.162 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.339 0.773 0.074 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.617 -0.651 1.701 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.876 -0.614 1.894 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.101 1.081 3.712 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.841 1.087 3.504 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.056 -0.729 4.842 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.976 -1.657 3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.673 -1.676 5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.116 -0.142 5.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -8.766 0.051 7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.792 0.990 6.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.332 -0.498 7.039 1.00 0.00 H new ATOM 382 N LEU A 21 -11.192 2.325 -0.486 1.00 0.00 N ATOM 383 CA LEU A 21 -12.424 2.976 -0.895 1.00 0.00 C ATOM 384 C LEU A 21 -13.099 2.144 -1.987 1.00 0.00 C ATOM 385 O LEU A 21 -12.484 1.836 -3.006 1.00 0.00 O ATOM 386 CB LEU A 21 -12.154 4.426 -1.305 1.00 0.00 C ATOM 387 CG LEU A 21 -12.602 5.499 -0.311 1.00 0.00 C ATOM 388 CD1 LEU A 21 -11.422 6.005 0.520 1.00 0.00 C ATOM 389 CD2 LEU A 21 -13.331 6.638 -1.027 1.00 0.00 C ATOM 0 H LEU A 21 -10.472 2.284 -1.207 1.00 0.00 H new ATOM 0 HA LEU A 21 -13.121 3.030 -0.059 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -11.084 4.541 -1.475 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -12.650 4.612 -2.258 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.312 5.048 0.382 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.769 6.767 1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -10.986 5.175 1.076 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.669 6.434 -0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -13.639 7.388 -0.298 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.663 7.095 -1.757 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.211 6.244 -1.536 1.00 0.00 H new ATOM 401 N LYS A 22 -14.355 1.803 -1.736 1.00 0.00 N ATOM 402 CA LYS A 22 -15.119 1.013 -2.685 1.00 0.00 C ATOM 403 C LYS A 22 -15.319 1.818 -3.970 1.00 0.00 C ATOM 404 O LYS A 22 -15.684 2.992 -3.920 1.00 0.00 O ATOM 405 CB LYS A 22 -16.426 0.531 -2.051 1.00 0.00 C ATOM 406 CG LYS A 22 -16.253 -0.851 -1.418 1.00 0.00 C ATOM 407 CD LYS A 22 -16.208 -0.753 0.109 1.00 0.00 C ATOM 408 CE LYS A 22 -17.618 -0.662 0.694 1.00 0.00 C ATOM 409 NZ LYS A 22 -17.626 0.198 1.898 1.00 0.00 N ATOM 0 H LYS A 22 -14.862 2.060 -0.889 1.00 0.00 H new ATOM 0 HA LYS A 22 -14.571 0.111 -2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -16.751 1.244 -1.293 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.209 0.492 -2.808 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -17.076 -1.499 -1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -15.335 -1.310 -1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -15.696 -1.624 0.518 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -15.631 0.123 0.404 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -18.302 -0.259 -0.052 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -17.977 -1.659 0.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -18.591 0.249 2.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -16.989 -0.203 2.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -17.304 1.154 1.644 1.00 0.00 H new ATOM 423 N LEU A 23 -15.071 1.156 -5.091 1.00 0.00 N ATOM 424 CA LEU A 23 -15.220 1.797 -6.386 1.00 0.00 C ATOM 425 C LEU A 23 -16.305 1.074 -7.187 1.00 0.00 C ATOM 426 O LEU A 23 -16.034 0.064 -7.835 1.00 0.00 O ATOM 427 CB LEU A 23 -13.871 1.870 -7.105 1.00 0.00 C ATOM 428 CG LEU A 23 -12.827 2.797 -6.480 1.00 0.00 C ATOM 429 CD1 LEU A 23 -11.494 2.072 -6.289 1.00 0.00 C ATOM 430 CD2 LEU A 23 -12.670 4.078 -7.302 1.00 0.00 C ATOM 0 H LEU A 23 -14.768 0.183 -5.129 1.00 0.00 H new ATOM 0 HA LEU A 23 -15.548 2.829 -6.265 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -13.453 0.865 -7.153 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -14.046 2.192 -8.132 1.00 0.00 H new ATOM 0 HG LEU A 23 -13.179 3.090 -5.491 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -10.770 2.754 -5.843 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -11.637 1.214 -5.632 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -11.124 1.731 -7.256 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -11.922 4.720 -6.836 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -12.352 3.825 -8.313 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -13.624 4.603 -7.343 1.00 0.00 H new TER 442 LEU A 23