USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ -132:sc= 0.00131 (180deg=-0.528) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0269 X(o=-0.027,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 7 N GLU A 1 -13.756 -1.968 -1.022 1.00 0.00 N ATOM 8 CA GLU A 1 -14.102 -0.523 -1.079 1.00 0.00 C ATOM 9 C GLU A 1 -12.880 0.412 -0.778 1.00 0.00 C ATOM 10 O GLU A 1 -11.720 0.039 -0.980 1.00 0.00 O ATOM 11 CB GLU A 1 -15.331 -0.313 -0.131 1.00 0.00 C ATOM 12 CG GLU A 1 -16.689 -0.917 -0.548 1.00 0.00 C ATOM 13 CD GLU A 1 -16.867 -2.418 -0.286 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.042 -2.893 0.835 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.807 -3.158 -1.440 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.130 -2.448 -1.866 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.722 -2.076 -0.991 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.174 -2.392 -0.169 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.378 -0.230 -2.092 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.071 -0.722 0.845 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.471 0.760 -0.000 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.479 -0.381 -0.023 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.833 -0.735 -1.613 1.00 0.00 H new ATOM 23 N SER A 2 -13.149 1.644 -0.302 1.00 0.00 N ATOM 24 CA SER A 2 -12.113 2.660 0.036 1.00 0.00 C ATOM 25 C SER A 2 -11.050 2.180 1.041 1.00 0.00 C ATOM 26 O SER A 2 -9.858 2.398 0.826 1.00 0.00 O ATOM 27 CB SER A 2 -12.812 3.937 0.517 1.00 0.00 C ATOM 28 OG SER A 2 -11.933 5.056 0.490 1.00 0.00 O ATOM 0 H SER A 2 -14.100 1.972 -0.137 1.00 0.00 H new ATOM 0 HA SER A 2 -11.546 2.858 -0.874 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.678 4.138 -0.114 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.183 3.789 1.531 1.00 0.00 H new ATOM 0 HG SER A 2 -12.410 5.854 0.801 1.00 0.00 H new ATOM 34 N ALA A 3 -11.514 1.543 2.130 1.00 0.00 N ATOM 35 CA ALA A 3 -10.608 0.963 3.161 1.00 0.00 C ATOM 36 C ALA A 3 -9.917 -0.410 2.861 1.00 0.00 C ATOM 37 O ALA A 3 -9.329 -1.070 3.723 1.00 0.00 O ATOM 38 CB ALA A 3 -11.354 0.942 4.493 1.00 0.00 C ATOM 0 H ALA A 3 -12.506 1.412 2.327 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.742 1.625 3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.709 0.521 5.264 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.634 1.959 4.769 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.252 0.332 4.397 1.00 0.00 H new ATOM 44 N LYS A 4 -10.029 -0.781 1.595 1.00 0.00 N ATOM 45 CA LYS A 4 -9.457 -1.966 0.927 1.00 0.00 C ATOM 46 C LYS A 4 -8.957 -1.645 -0.543 1.00 0.00 C ATOM 47 O LYS A 4 -8.782 -2.529 -1.386 1.00 0.00 O ATOM 48 CB LYS A 4 -10.429 -3.171 0.952 1.00 0.00 C ATOM 49 CG LYS A 4 -10.693 -3.821 2.327 1.00 0.00 C ATOM 50 CD LYS A 4 -11.634 -5.038 2.237 1.00 0.00 C ATOM 51 CE LYS A 4 -11.896 -5.687 3.609 1.00 0.00 C ATOM 52 NZ LYS A 4 -12.798 -6.847 3.494 1.00 0.00 N ATOM 0 H LYS A 4 -10.570 -0.217 0.940 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.577 -2.252 1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.384 -2.846 0.540 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -10.038 -3.937 0.283 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.745 -4.131 2.766 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -11.127 -3.080 2.998 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.583 -4.727 1.799 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.200 -5.779 1.566 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.950 -6.002 4.050 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.333 -4.951 4.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.954 -7.260 4.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.709 -6.541 3.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.369 -7.560 2.870 1.00 0.00 H new ATOM 65 N HIS A 5 -8.736 -0.349 -0.806 1.00 0.00 N ATOM 66 CA HIS A 5 -8.215 0.264 -2.045 1.00 0.00 C ATOM 67 C HIS A 5 -7.065 1.197 -1.569 1.00 0.00 C ATOM 68 O HIS A 5 -5.979 1.134 -2.146 1.00 0.00 O ATOM 69 CB HIS A 5 -9.304 0.928 -2.914 1.00 0.00 C ATOM 70 CG HIS A 5 -8.768 1.320 -4.286 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.397 2.609 -4.652 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.505 0.409 -5.320 1.00 0.00 C ATOM 73 CE1 HIS A 5 -7.942 2.343 -5.920 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.983 1.068 -6.414 1.00 0.00 N ATOM 0 H HIS A 5 -8.933 0.361 -0.100 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.831 -0.477 -2.746 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.143 0.242 -3.033 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.686 1.813 -2.406 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -8.685 -0.655 -5.267 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.550 3.144 -6.530 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.707 0.708 -7.328 1.00 0.00 H new ATOM 82 N MET A 6 -7.289 2.083 -0.562 1.00 0.00 N ATOM 83 CA MET A 6 -6.251 2.962 0.017 1.00 0.00 C ATOM 84 C MET A 6 -5.329 2.022 0.827 1.00 0.00 C ATOM 85 O MET A 6 -4.133 2.061 0.580 1.00 0.00 O ATOM 86 CB MET A 6 -6.815 4.150 0.841 1.00 0.00 C ATOM 87 CG MET A 6 -7.956 4.930 0.165 1.00 0.00 C ATOM 88 SD MET A 6 -7.786 6.704 0.484 1.00 0.00 S ATOM 89 CE MET A 6 -9.143 7.358 -0.507 1.00 0.00 C ATOM 0 H MET A 6 -8.205 2.204 -0.129 1.00 0.00 H new ATOM 0 HA MET A 6 -5.697 3.478 -0.767 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.172 3.771 1.798 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.001 4.842 1.056 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.945 4.745 -0.909 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.917 4.578 0.539 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.171 8.444 -0.415 1.00 0.00 H new ATOM 0 HE2 MET A 6 -8.994 7.086 -1.552 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.086 6.940 -0.154 1.00 0.00 H new ATOM 99 N PHE A 7 -5.859 1.172 1.736 1.00 0.00 N ATOM 100 CA PHE A 7 -5.068 0.182 2.506 1.00 0.00 C ATOM 101 C PHE A 7 -4.364 -0.857 1.576 1.00 0.00 C ATOM 102 O PHE A 7 -3.268 -1.308 1.910 1.00 0.00 O ATOM 103 CB PHE A 7 -6.009 -0.517 3.512 1.00 0.00 C ATOM 104 CG PHE A 7 -6.143 0.205 4.855 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.125 1.185 5.031 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.265 -0.089 5.901 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.227 1.864 6.239 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.368 0.592 7.110 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.349 1.568 7.282 1.00 0.00 C ATOM 0 H PHE A 7 -6.854 1.153 1.958 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.271 0.700 3.040 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.998 -0.610 3.063 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.644 -1.528 3.691 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.806 1.415 4.225 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.505 -0.846 5.771 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -7.986 2.621 6.371 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.687 0.364 7.917 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.429 2.094 8.222 1.00 0.00 H new ATOM 119 N ASP A 8 -4.996 -1.231 0.435 1.00 0.00 N ATOM 120 CA ASP A 8 -4.396 -2.166 -0.566 1.00 0.00 C ATOM 121 C ASP A 8 -3.130 -1.507 -1.191 1.00 0.00 C ATOM 122 O ASP A 8 -2.070 -2.137 -1.231 1.00 0.00 O ATOM 123 CB ASP A 8 -5.445 -2.496 -1.655 1.00 0.00 C ATOM 124 CG ASP A 8 -5.074 -3.648 -2.598 1.00 0.00 C ATOM 125 OD1 ASP A 8 -4.513 -3.481 -3.680 1.00 0.00 O ATOM 126 OD2 ASP A 8 -5.435 -4.871 -2.092 1.00 0.00 O ATOM 0 H ASP A 8 -5.926 -0.900 0.179 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.099 -3.096 -0.081 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.388 -2.739 -1.165 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.617 -1.601 -2.253 1.00 0.00 H new ATOM 132 N ARG A 9 -3.271 -0.239 -1.659 1.00 0.00 N ATOM 133 CA ARG A 9 -2.150 0.548 -2.227 1.00 0.00 C ATOM 134 C ARG A 9 -1.099 0.834 -1.132 1.00 0.00 C ATOM 135 O ARG A 9 0.043 0.413 -1.300 1.00 0.00 O ATOM 136 CB ARG A 9 -2.609 1.825 -2.974 1.00 0.00 C ATOM 137 CG ARG A 9 -2.922 1.647 -4.481 1.00 0.00 C ATOM 138 CD ARG A 9 -4.120 0.740 -4.835 1.00 0.00 C ATOM 139 NE ARG A 9 -4.238 0.570 -6.304 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.861 -0.458 -6.914 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.448 -1.463 -6.267 1.00 0.00 N ATOM 142 NH2 ARG A 9 -4.894 -0.467 -8.233 1.00 0.00 N ATOM 0 H ARG A 9 -4.160 0.262 -1.652 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.679 -0.059 -3.000 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.500 2.212 -2.480 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.833 2.583 -2.870 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.102 2.633 -4.910 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.034 1.244 -4.968 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.997 -0.234 -4.361 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -5.039 1.173 -4.440 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.816 1.285 -6.897 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -5.443 -1.485 -5.247 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.903 -2.211 -6.791 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.456 0.289 -8.759 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.357 -1.230 -8.726 1.00 0.00 H new ATOM 155 N ILE A 10 -1.473 1.474 -0.008 1.00 0.00 N ATOM 156 CA ILE A 10 -0.567 1.757 1.155 1.00 0.00 C ATOM 157 C ILE A 10 0.292 0.519 1.586 1.00 0.00 C ATOM 158 O ILE A 10 1.492 0.651 1.843 1.00 0.00 O ATOM 159 CB ILE A 10 -1.480 2.365 2.265 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.912 3.808 1.887 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.953 2.295 3.709 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.131 4.330 2.643 1.00 0.00 C ATOM 0 H ILE A 10 -2.422 1.819 0.134 1.00 0.00 H new ATOM 0 HA ILE A 10 0.213 2.474 0.897 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.347 1.705 2.287 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.074 4.482 2.067 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.123 3.841 0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.678 2.750 4.383 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.800 1.253 3.990 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.007 2.832 3.778 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.357 5.344 2.313 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.986 3.684 2.444 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.921 4.335 3.713 1.00 0.00 H new ATOM 174 N GLY A 11 -0.363 -0.658 1.642 1.00 0.00 N ATOM 175 CA GLY A 11 0.280 -1.951 1.961 1.00 0.00 C ATOM 176 C GLY A 11 1.438 -2.404 1.030 1.00 0.00 C ATOM 177 O GLY A 11 2.232 -3.256 1.429 1.00 0.00 O ATOM 0 H GLY A 11 -1.364 -0.740 1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.664 -1.898 2.980 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.488 -2.725 1.950 1.00 0.00 H new ATOM 181 N LYS A 12 1.447 -1.907 -0.220 1.00 0.00 N ATOM 182 CA LYS A 12 2.498 -2.157 -1.235 1.00 0.00 C ATOM 183 C LYS A 12 2.786 -0.871 -2.096 1.00 0.00 C ATOM 184 O LYS A 12 2.882 -0.907 -3.326 1.00 0.00 O ATOM 185 CB LYS A 12 2.219 -3.468 -2.024 1.00 0.00 C ATOM 186 CG LYS A 12 3.439 -4.033 -2.784 1.00 0.00 C ATOM 187 CD LYS A 12 3.154 -5.377 -3.481 1.00 0.00 C ATOM 188 CE LYS A 12 4.380 -5.913 -4.244 1.00 0.00 C ATOM 189 NZ LYS A 12 4.085 -7.198 -4.903 1.00 0.00 N ATOM 0 H LYS A 12 0.703 -1.302 -0.567 1.00 0.00 H new ATOM 0 HA LYS A 12 3.448 -2.349 -0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.858 -4.226 -1.328 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.416 -3.283 -2.738 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.762 -3.306 -3.529 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.266 -4.162 -2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.843 -6.110 -2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.322 -5.254 -4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.693 -5.183 -4.991 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.213 -6.040 -3.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.931 -7.532 -5.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.810 -7.900 -4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.306 -7.070 -5.580 1.00 0.00 H new ATOM 202 N ASP A 13 2.958 0.267 -1.394 1.00 0.00 N ATOM 203 CA ASP A 13 3.295 1.602 -1.945 1.00 0.00 C ATOM 204 C ASP A 13 4.332 2.106 -0.956 1.00 0.00 C ATOM 205 O ASP A 13 5.456 2.365 -1.387 1.00 0.00 O ATOM 206 CB ASP A 13 2.099 2.529 -2.165 1.00 0.00 C ATOM 207 CG ASP A 13 2.346 3.704 -3.115 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.113 3.659 -4.323 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.856 4.800 -2.465 1.00 0.00 O ATOM 0 H ASP A 13 2.862 0.285 -0.379 1.00 0.00 H new ATOM 0 HA ASP A 13 3.675 1.558 -2.966 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.269 1.938 -2.553 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.785 2.924 -1.199 1.00 0.00 H new ATOM 215 N VAL A 14 3.947 2.350 0.316 1.00 0.00 N ATOM 216 CA VAL A 14 4.941 2.756 1.348 1.00 0.00 C ATOM 217 C VAL A 14 5.272 1.545 2.299 1.00 0.00 C ATOM 218 O VAL A 14 5.305 1.557 3.531 1.00 0.00 O ATOM 219 CB VAL A 14 4.645 4.106 2.012 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.596 5.211 0.945 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.372 4.084 2.876 1.00 0.00 C ATOM 0 H VAL A 14 2.986 2.278 0.651 1.00 0.00 H new ATOM 0 HA VAL A 14 5.882 2.989 0.850 1.00 0.00 H new ATOM 0 HB VAL A 14 5.459 4.321 2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.385 6.168 1.422 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.556 5.265 0.432 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.811 4.985 0.223 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.216 5.068 3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.515 3.826 2.254 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.482 3.343 3.668 1.00 0.00 H new ATOM 231 N TYR A 15 5.563 0.516 1.525 1.00 0.00 N ATOM 232 CA TYR A 15 5.993 -0.843 1.855 1.00 0.00 C ATOM 233 C TYR A 15 6.902 -1.185 0.633 1.00 0.00 C ATOM 234 O TYR A 15 7.986 -1.720 0.864 1.00 0.00 O ATOM 235 CB TYR A 15 4.847 -1.826 2.139 1.00 0.00 C ATOM 236 CG TYR A 15 5.336 -3.259 2.403 1.00 0.00 C ATOM 237 CD1 TYR A 15 5.856 -3.598 3.655 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.371 -4.197 1.365 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.387 -4.865 3.874 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.906 -5.463 1.585 1.00 0.00 C ATOM 241 CZ TYR A 15 6.407 -5.802 2.841 1.00 0.00 C ATOM 242 OH TYR A 15 6.938 -7.048 3.054 1.00 0.00 O ATOM 0 H TYR A 15 5.496 0.623 0.513 1.00 0.00 H new ATOM 0 HA TYR A 15 6.521 -0.924 2.805 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.281 -1.476 3.003 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.162 -1.832 1.291 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.846 -2.873 4.456 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.982 -3.938 0.391 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.784 -5.123 4.845 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.933 -6.184 0.781 1.00 0.00 H new ATOM 0 HH TYR A 15 6.872 -7.577 2.232 1.00 0.00 H new ATOM 252 N ASP A 16 6.464 -0.967 -0.644 1.00 0.00 N ATOM 253 CA ASP A 16 7.316 -1.202 -1.833 1.00 0.00 C ATOM 254 C ASP A 16 8.424 -0.101 -1.870 1.00 0.00 C ATOM 255 O ASP A 16 9.582 -0.447 -2.116 1.00 0.00 O ATOM 256 CB ASP A 16 6.476 -1.373 -3.106 1.00 0.00 C ATOM 257 CG ASP A 16 7.232 -1.936 -4.315 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.313 -3.139 -4.561 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.800 -0.949 -5.079 1.00 0.00 O ATOM 0 H ASP A 16 5.527 -0.630 -0.867 1.00 0.00 H new ATOM 0 HA ASP A 16 7.840 -2.156 -1.769 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.637 -2.032 -2.883 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.057 -0.404 -3.378 1.00 0.00 H new ATOM 265 N LYS A 17 8.086 1.197 -1.644 1.00 0.00 N ATOM 266 CA LYS A 17 9.093 2.287 -1.581 1.00 0.00 C ATOM 267 C LYS A 17 9.974 2.162 -0.263 1.00 0.00 C ATOM 268 O LYS A 17 11.074 2.716 -0.207 1.00 0.00 O ATOM 269 CB LYS A 17 8.362 3.653 -1.692 1.00 0.00 C ATOM 270 CG LYS A 17 9.280 4.875 -1.920 1.00 0.00 C ATOM 271 CD LYS A 17 8.494 6.192 -2.075 1.00 0.00 C ATOM 272 CE LYS A 17 9.413 7.406 -2.302 1.00 0.00 C ATOM 273 NZ LYS A 17 8.637 8.651 -2.447 1.00 0.00 N ATOM 0 H LYS A 17 7.126 1.512 -1.503 1.00 0.00 H new ATOM 0 HA LYS A 17 9.788 2.209 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.647 3.598 -2.513 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.788 3.815 -0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.971 4.966 -1.082 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.882 4.709 -2.813 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.803 6.102 -2.913 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.892 6.359 -1.182 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.104 7.502 -1.465 1.00 0.00 H new ATOM 0 HE3 LYS A 17 10.016 7.245 -3.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.286 9.449 -2.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.995 8.567 -3.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.081 8.816 -1.584 1.00 0.00 H new ATOM 286 N VAL A 18 9.477 1.429 0.773 1.00 0.00 N ATOM 287 CA VAL A 18 10.169 1.155 2.059 1.00 0.00 C ATOM 288 C VAL A 18 11.218 0.028 1.870 1.00 0.00 C ATOM 289 O VAL A 18 12.388 0.232 2.209 1.00 0.00 O ATOM 290 CB VAL A 18 9.160 0.999 3.248 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.700 0.342 4.523 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.453 2.318 3.614 1.00 0.00 C ATOM 0 H VAL A 18 8.553 1.000 0.731 1.00 0.00 H new ATOM 0 HA VAL A 18 10.754 2.021 2.368 1.00 0.00 H new ATOM 0 HB VAL A 18 8.441 0.294 2.832 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.908 0.292 5.270 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.047 -0.666 4.294 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.530 0.932 4.913 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.767 2.145 4.444 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.196 3.060 3.906 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.895 2.683 2.752 1.00 0.00 H new ATOM 302 N LYS A 19 10.805 -1.143 1.351 1.00 0.00 N ATOM 303 CA LYS A 19 11.717 -2.278 1.062 1.00 0.00 C ATOM 304 C LYS A 19 12.783 -1.985 -0.062 1.00 0.00 C ATOM 305 O LYS A 19 13.708 -2.785 -0.234 1.00 0.00 O ATOM 306 CB LYS A 19 10.864 -3.528 0.693 1.00 0.00 C ATOM 307 CG LYS A 19 10.065 -4.197 1.840 1.00 0.00 C ATOM 308 CD LYS A 19 10.937 -4.901 2.901 1.00 0.00 C ATOM 309 CE LYS A 19 10.105 -5.621 3.977 1.00 0.00 C ATOM 310 NZ LYS A 19 10.963 -6.266 4.986 1.00 0.00 N ATOM 0 H LYS A 19 9.831 -1.334 1.118 1.00 0.00 H new ATOM 0 HA LYS A 19 12.299 -2.455 1.966 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.160 -3.239 -0.087 1.00 0.00 H new ATOM 0 HB3 LYS A 19 11.529 -4.276 0.261 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.457 -3.438 2.333 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.378 -4.926 1.410 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.588 -5.623 2.408 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.583 -4.165 3.380 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.443 -4.905 4.465 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.470 -6.371 3.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 10.368 -6.741 5.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.577 -6.967 4.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.550 -5.546 5.453 1.00 0.00 H new