USER MOD reduce.3.24.130724 H: found=0, std=0, add=162, rem=0, adj=4 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 Single : A 1 GLU N :NH3+ -134:sc= 0.00264 (180deg=-0.502) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.186 X(o=-0.19,f=0) USER MOD Single : A 6 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.362) 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 -13.710 -2.084 -1.007 1.00 0.00 N ATOM 8 CA GLU A 1 -14.067 -0.644 -1.145 1.00 0.00 C ATOM 9 C GLU A 1 -12.862 0.314 -0.847 1.00 0.00 C ATOM 10 O GLU A 1 -11.694 -0.053 -1.007 1.00 0.00 O ATOM 11 CB GLU A 1 -15.323 -0.407 -0.238 1.00 0.00 C ATOM 12 CG GLU A 1 -16.667 -1.032 -0.671 1.00 0.00 C ATOM 13 CD GLU A 1 -16.847 -2.522 -0.358 1.00 0.00 C ATOM 14 OE1 GLU A 1 -17.058 -2.956 0.775 1.00 0.00 O ATOM 15 OE2 GLU A 1 -16.746 -3.306 -1.479 1.00 0.00 O ATOM 0 H1 GLU A 1 -14.080 -2.613 -1.823 1.00 0.00 H new ATOM 0 H2 GLU A 1 -12.675 -2.183 -0.970 1.00 0.00 H new ATOM 0 H3 GLU A 1 -14.125 -2.462 -0.132 1.00 0.00 H new ATOM 0 HA GLU A 1 -14.315 -0.399 -2.178 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -15.088 -0.780 0.759 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -15.470 0.669 -0.149 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -17.474 -0.480 -0.189 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -16.781 -0.890 -1.746 1.00 0.00 H new ATOM 23 N SER A 2 -13.153 1.559 -0.418 1.00 0.00 N ATOM 24 CA SER A 2 -12.135 2.596 -0.083 1.00 0.00 C ATOM 25 C SER A 2 -11.081 2.150 0.949 1.00 0.00 C ATOM 26 O SER A 2 -9.889 2.385 0.752 1.00 0.00 O ATOM 27 CB SER A 2 -12.859 3.871 0.363 1.00 0.00 C ATOM 28 OG SER A 2 -11.995 5.001 0.328 1.00 0.00 O ATOM 0 H SER A 2 -14.111 1.884 -0.290 1.00 0.00 H new ATOM 0 HA SER A 2 -11.556 2.784 -0.987 1.00 0.00 H new ATOM 0 HB2 SER A 2 -13.718 4.048 -0.284 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.244 3.737 1.374 1.00 0.00 H new ATOM 0 HG SER A 2 -12.487 5.798 0.616 1.00 0.00 H new ATOM 34 N ALA A 3 -11.554 1.521 2.039 1.00 0.00 N ATOM 35 CA ALA A 3 -10.658 0.972 3.095 1.00 0.00 C ATOM 36 C ALA A 3 -9.951 -0.403 2.833 1.00 0.00 C ATOM 37 O ALA A 3 -9.396 -1.060 3.718 1.00 0.00 O ATOM 38 CB ALA A 3 -11.427 0.968 4.414 1.00 0.00 C ATOM 0 H ALA A 3 -12.547 1.376 2.220 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.799 1.643 3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -10.791 0.570 5.205 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -11.724 1.986 4.665 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.316 0.345 4.315 1.00 0.00 H new ATOM 44 N LYS A 4 -10.005 -0.773 1.562 1.00 0.00 N ATOM 45 CA LYS A 4 -9.404 -1.959 0.919 1.00 0.00 C ATOM 46 C LYS A 4 -8.919 -1.653 -0.560 1.00 0.00 C ATOM 47 O LYS A 4 -8.764 -2.538 -1.405 1.00 0.00 O ATOM 48 CB LYS A 4 -10.373 -3.160 1.038 1.00 0.00 C ATOM 49 CG LYS A 4 -9.780 -4.575 0.853 1.00 0.00 C ATOM 50 CD LYS A 4 -8.795 -5.008 1.960 1.00 0.00 C ATOM 51 CE LYS A 4 -8.288 -6.449 1.770 1.00 0.00 C ATOM 52 NZ LYS A 4 -7.351 -6.837 2.839 1.00 0.00 N ATOM 0 H LYS A 4 -10.514 -0.207 0.883 1.00 0.00 H new ATOM 0 HA LYS A 4 -8.491 -2.235 1.446 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.842 -3.118 2.021 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.165 -3.028 0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.598 -5.295 0.810 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.268 -4.617 -0.108 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -7.945 -4.326 1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.285 -4.924 2.930 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.135 -7.135 1.760 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.794 -6.538 0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.029 -7.813 2.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.532 -6.196 2.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.830 -6.776 3.760 1.00 0.00 H new ATOM 65 N HIS A 5 -8.693 -0.358 -0.821 1.00 0.00 N ATOM 66 CA HIS A 5 -8.181 0.260 -2.063 1.00 0.00 C ATOM 67 C HIS A 5 -7.046 1.220 -1.598 1.00 0.00 C ATOM 68 O HIS A 5 -5.969 1.194 -2.197 1.00 0.00 O ATOM 69 CB HIS A 5 -9.284 0.900 -2.934 1.00 0.00 C ATOM 70 CG HIS A 5 -8.753 1.375 -4.281 1.00 0.00 C ATOM 71 ND1 HIS A 5 -8.793 2.693 -4.724 1.00 0.00 N ATOM 72 CD2 HIS A 5 -8.113 0.548 -5.218 1.00 0.00 C ATOM 73 CE1 HIS A 5 -8.159 2.526 -5.930 1.00 0.00 C ATOM 74 NE2 HIS A 5 -7.722 1.287 -6.316 1.00 0.00 N ATOM 0 H HIS A 5 -8.878 0.350 -0.110 1.00 0.00 H new ATOM 0 HA HIS A 5 -7.781 -0.480 -2.756 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.083 0.176 -3.095 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.722 1.744 -2.400 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -7.950 -0.513 -5.097 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -8.004 3.376 -6.578 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.245 0.995 -7.169 1.00 0.00 H new ATOM 82 N MET A 6 -7.283 2.091 -0.582 1.00 0.00 N ATOM 83 CA MET A 6 -6.270 2.996 -0.001 1.00 0.00 C ATOM 84 C MET A 6 -5.352 2.076 0.837 1.00 0.00 C ATOM 85 O MET A 6 -4.152 2.123 0.609 1.00 0.00 O ATOM 86 CB MET A 6 -6.867 4.184 0.800 1.00 0.00 C ATOM 87 CG MET A 6 -8.008 4.937 0.094 1.00 0.00 C ATOM 88 SD MET A 6 -7.871 6.718 0.392 1.00 0.00 S ATOM 89 CE MET A 6 -9.222 7.338 -0.629 1.00 0.00 C ATOM 0 H MET A 6 -8.198 2.181 -0.141 1.00 0.00 H new ATOM 0 HA MET A 6 -5.711 3.514 -0.780 1.00 0.00 H new ATOM 0 HB2 MET A 6 -7.235 3.810 1.755 1.00 0.00 H new ATOM 0 HB3 MET A 6 -6.068 4.891 1.022 1.00 0.00 H new ATOM 0 HG2 MET A 6 -7.975 4.738 -0.977 1.00 0.00 H new ATOM 0 HG3 MET A 6 -8.970 4.574 0.456 1.00 0.00 H new ATOM 0 HE1 MET A 6 -9.268 8.424 -0.551 1.00 0.00 H new ATOM 0 HE2 MET A 6 -9.052 7.055 -1.668 1.00 0.00 H new ATOM 0 HE3 MET A 6 -10.164 6.910 -0.286 1.00 0.00 H new ATOM 99 N PHE A 7 -5.887 1.235 1.753 1.00 0.00 N ATOM 100 CA PHE A 7 -5.102 0.262 2.550 1.00 0.00 C ATOM 101 C PHE A 7 -4.385 -0.787 1.645 1.00 0.00 C ATOM 102 O PHE A 7 -3.286 -1.221 1.996 1.00 0.00 O ATOM 103 CB PHE A 7 -6.048 -0.421 3.562 1.00 0.00 C ATOM 104 CG PHE A 7 -6.217 0.333 4.882 1.00 0.00 C ATOM 105 CD1 PHE A 7 -7.223 1.293 5.019 1.00 0.00 C ATOM 106 CD2 PHE A 7 -5.347 0.088 5.948 1.00 0.00 C ATOM 107 CE1 PHE A 7 -7.358 2.001 6.208 1.00 0.00 C ATOM 108 CE2 PHE A 7 -5.482 0.798 7.136 1.00 0.00 C ATOM 109 CZ PHE A 7 -6.488 1.754 7.269 1.00 0.00 C ATOM 0 H PHE A 7 -6.885 1.212 1.962 1.00 0.00 H new ATOM 0 HA PHE A 7 -4.313 0.792 3.084 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.028 -0.542 3.100 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.670 -1.421 3.775 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -7.898 1.486 4.198 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -4.569 -0.654 5.849 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -8.137 2.742 6.310 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.806 0.609 7.957 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.593 2.303 8.193 1.00 0.00 H new ATOM 119 N ASP A 8 -5.006 -1.194 0.509 1.00 0.00 N ATOM 120 CA ASP A 8 -4.386 -2.143 -0.465 1.00 0.00 C ATOM 121 C ASP A 8 -3.124 -1.473 -1.099 1.00 0.00 C ATOM 122 O ASP A 8 -2.056 -2.090 -1.138 1.00 0.00 O ATOM 123 CB ASP A 8 -5.427 -2.519 -1.545 1.00 0.00 C ATOM 124 CG ASP A 8 -5.055 -3.724 -2.420 1.00 0.00 C ATOM 125 OD1 ASP A 8 -5.316 -4.887 -2.116 1.00 0.00 O ATOM 126 OD2 ASP A 8 -4.403 -3.350 -3.567 1.00 0.00 O ATOM 0 H ASP A 8 -5.939 -0.881 0.240 1.00 0.00 H new ATOM 0 HA ASP A 8 -4.073 -3.057 0.039 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -6.378 -2.727 -1.054 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -5.584 -1.656 -2.191 1.00 0.00 H new ATOM 132 N ARG A 9 -3.283 -0.210 -1.576 1.00 0.00 N ATOM 133 CA ARG A 9 -2.184 0.602 -2.153 1.00 0.00 C ATOM 134 C ARG A 9 -1.117 0.886 -1.075 1.00 0.00 C ATOM 135 O ARG A 9 0.026 0.468 -1.250 1.00 0.00 O ATOM 136 CB ARG A 9 -2.693 1.906 -2.806 1.00 0.00 C ATOM 137 CG ARG A 9 -3.364 1.705 -4.184 1.00 0.00 C ATOM 138 CD ARG A 9 -3.947 3.007 -4.768 1.00 0.00 C ATOM 139 NE ARG A 9 -4.406 2.807 -6.163 1.00 0.00 N ATOM 140 CZ ARG A 9 -4.884 3.783 -6.959 1.00 0.00 C ATOM 141 NH1 ARG A 9 -5.022 5.052 -6.579 1.00 0.00 N ATOM 142 NH2 ARG A 9 -5.240 3.462 -8.189 1.00 0.00 N ATOM 0 H ARG A 9 -4.181 0.273 -1.570 1.00 0.00 H new ATOM 0 HA ARG A 9 -1.727 0.022 -2.955 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.406 2.382 -2.133 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.855 2.593 -2.919 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.633 1.296 -4.881 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.161 0.967 -4.089 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.781 3.344 -4.152 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.192 3.792 -4.739 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.356 1.864 -6.548 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.759 5.333 -5.635 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -5.391 5.743 -7.232 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.149 2.498 -8.511 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.606 4.178 -8.817 1.00 0.00 H new ATOM 155 N ILE A 10 -1.489 1.529 0.048 1.00 0.00 N ATOM 156 CA ILE A 10 -0.584 1.818 1.209 1.00 0.00 C ATOM 157 C ILE A 10 0.271 0.579 1.643 1.00 0.00 C ATOM 158 O ILE A 10 1.471 0.708 1.903 1.00 0.00 O ATOM 159 CB ILE A 10 -1.500 2.434 2.311 1.00 0.00 C ATOM 160 CG1 ILE A 10 -1.926 3.877 1.924 1.00 0.00 C ATOM 161 CG2 ILE A 10 -0.981 2.367 3.757 1.00 0.00 C ATOM 162 CD1 ILE A 10 -3.149 4.407 2.667 1.00 0.00 C ATOM 0 H ILE A 10 -2.439 1.873 0.190 1.00 0.00 H new ATOM 0 HA ILE A 10 0.199 2.533 0.955 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.370 1.778 2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.088 4.549 2.108 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.129 3.906 0.853 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.708 2.828 4.426 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.834 1.325 4.043 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.033 2.900 3.828 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.369 5.420 2.330 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.005 3.763 2.465 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.948 4.417 3.738 1.00 0.00 H new ATOM 174 N GLY A 11 -0.387 -0.596 1.697 1.00 0.00 N ATOM 175 CA GLY A 11 0.250 -1.890 2.018 1.00 0.00 C ATOM 176 C GLY A 11 1.410 -2.341 1.089 1.00 0.00 C ATOM 177 O GLY A 11 2.208 -3.186 1.495 1.00 0.00 O ATOM 0 H GLY A 11 -1.388 -0.675 1.517 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.630 -1.839 3.038 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.519 -2.662 2.003 1.00 0.00 H new ATOM 181 N LYS A 12 1.419 -1.851 -0.165 1.00 0.00 N ATOM 182 CA LYS A 12 2.475 -2.104 -1.174 1.00 0.00 C ATOM 183 C LYS A 12 2.764 -0.824 -2.042 1.00 0.00 C ATOM 184 O LYS A 12 2.848 -0.862 -3.272 1.00 0.00 O ATOM 185 CB LYS A 12 2.222 -3.433 -1.940 1.00 0.00 C ATOM 186 CG LYS A 12 3.451 -3.982 -2.702 1.00 0.00 C ATOM 187 CD LYS A 12 3.307 -5.423 -3.243 1.00 0.00 C ATOM 188 CE LYS A 12 3.660 -6.564 -2.264 1.00 0.00 C ATOM 189 NZ LYS A 12 2.648 -6.801 -1.218 1.00 0.00 N ATOM 0 H LYS A 12 0.673 -1.251 -0.518 1.00 0.00 H new ATOM 0 HA LYS A 12 3.427 -2.282 -0.673 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.885 -4.188 -1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.410 -3.278 -2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.665 -3.317 -3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.315 -3.946 -2.038 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.278 -5.562 -3.573 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.940 -5.522 -4.125 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.801 -7.484 -2.832 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.613 -6.335 -1.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.823 -7.722 -0.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.706 -6.049 -0.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.700 -6.799 -1.645 1.00 0.00 H new ATOM 202 N ASP A 13 2.951 0.311 -1.338 1.00 0.00 N ATOM 203 CA ASP A 13 3.293 1.647 -1.884 1.00 0.00 C ATOM 204 C ASP A 13 4.338 2.138 -0.896 1.00 0.00 C ATOM 205 O ASP A 13 5.460 2.400 -1.332 1.00 0.00 O ATOM 206 CB ASP A 13 2.101 2.581 -2.091 1.00 0.00 C ATOM 207 CG ASP A 13 2.351 3.765 -3.030 1.00 0.00 C ATOM 208 OD1 ASP A 13 2.115 3.733 -4.237 1.00 0.00 O ATOM 209 OD2 ASP A 13 2.866 4.852 -2.369 1.00 0.00 O ATOM 0 H ASP A 13 2.864 0.325 -0.322 1.00 0.00 H new ATOM 0 HA ASP A 13 3.667 1.608 -2.907 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.268 1.998 -2.483 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.791 2.968 -1.120 1.00 0.00 H new ATOM 215 N VAL A 14 3.964 2.369 0.382 1.00 0.00 N ATOM 216 CA VAL A 14 4.967 2.761 1.412 1.00 0.00 C ATOM 217 C VAL A 14 5.307 1.535 2.344 1.00 0.00 C ATOM 218 O VAL A 14 5.356 1.530 3.576 1.00 0.00 O ATOM 219 CB VAL A 14 4.678 4.101 2.098 1.00 0.00 C ATOM 220 CG1 VAL A 14 4.621 5.223 1.048 1.00 0.00 C ATOM 221 CG2 VAL A 14 3.413 4.069 2.973 1.00 0.00 C ATOM 0 H VAL A 14 3.006 2.295 0.724 1.00 0.00 H new ATOM 0 HA VAL A 14 5.903 3.002 0.909 1.00 0.00 H new ATOM 0 HB VAL A 14 5.499 4.303 2.786 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.415 6.173 1.541 1.00 0.00 H new ATOM 0 HG12 VAL A 14 5.577 5.284 0.528 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.830 5.009 0.329 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.263 5.047 3.431 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.550 3.821 2.356 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.529 3.317 3.753 1.00 0.00 H new ATOM 231 N TYR A 15 5.587 0.518 1.551 1.00 0.00 N ATOM 232 CA TYR A 15 6.019 -0.849 1.847 1.00 0.00 C ATOM 233 C TYR A 15 6.904 -1.165 0.595 1.00 0.00 C ATOM 234 O TYR A 15 7.984 -1.720 0.792 1.00 0.00 O ATOM 235 CB TYR A 15 4.888 -1.849 2.147 1.00 0.00 C ATOM 236 CG TYR A 15 5.389 -3.294 2.314 1.00 0.00 C ATOM 237 CD1 TYR A 15 6.040 -3.676 3.490 1.00 0.00 C ATOM 238 CD2 TYR A 15 5.341 -4.186 1.234 1.00 0.00 C ATOM 239 CE1 TYR A 15 6.642 -4.928 3.586 1.00 0.00 C ATOM 240 CE2 TYR A 15 5.944 -5.436 1.331 1.00 0.00 C ATOM 241 CZ TYR A 15 6.594 -5.809 2.506 1.00 0.00 C ATOM 242 OH TYR A 15 7.213 -7.031 2.589 1.00 0.00 O ATOM 0 H TYR A 15 5.507 0.643 0.542 1.00 0.00 H new ATOM 0 HA TYR A 15 6.561 -0.945 2.788 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.372 -1.542 3.057 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.157 -1.815 1.339 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.076 -2.997 4.329 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.834 -3.902 0.324 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.146 -5.217 4.497 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.908 -6.118 0.495 1.00 0.00 H new ATOM 0 HH TYR A 15 7.082 -7.522 1.751 1.00 0.00 H new ATOM 252 N ASP A 16 6.449 -0.908 -0.670 1.00 0.00 N ATOM 253 CA ASP A 16 7.279 -1.117 -1.881 1.00 0.00 C ATOM 254 C ASP A 16 8.404 -0.037 -1.906 1.00 0.00 C ATOM 255 O ASP A 16 9.554 -0.397 -2.171 1.00 0.00 O ATOM 256 CB ASP A 16 6.416 -1.234 -3.146 1.00 0.00 C ATOM 257 CG ASP A 16 7.159 -1.711 -4.399 1.00 0.00 C ATOM 258 OD1 ASP A 16 7.640 -0.945 -5.234 1.00 0.00 O ATOM 259 OD2 ASP A 16 7.225 -3.079 -4.474 1.00 0.00 O ATOM 0 H ASP A 16 5.512 -0.557 -0.868 1.00 0.00 H new ATOM 0 HA ASP A 16 7.788 -2.080 -1.852 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.596 -1.923 -2.945 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.971 -0.261 -3.355 1.00 0.00 H new ATOM 265 N LYS A 17 8.090 1.260 -1.649 1.00 0.00 N ATOM 266 CA LYS A 17 9.116 2.331 -1.574 1.00 0.00 C ATOM 267 C LYS A 17 10.010 2.166 -0.269 1.00 0.00 C ATOM 268 O LYS A 17 11.117 2.707 -0.213 1.00 0.00 O ATOM 269 CB LYS A 17 8.400 3.707 -1.646 1.00 0.00 C ATOM 270 CG LYS A 17 9.329 4.925 -1.865 1.00 0.00 C ATOM 271 CD LYS A 17 8.609 6.289 -1.916 1.00 0.00 C ATOM 272 CE LYS A 17 7.763 6.527 -3.184 1.00 0.00 C ATOM 273 NZ LYS A 17 7.157 7.870 -3.183 1.00 0.00 N ATOM 0 H LYS A 17 7.137 1.587 -1.491 1.00 0.00 H new ATOM 0 HA LYS A 17 9.803 2.260 -2.417 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.671 3.677 -2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.843 3.857 -0.721 1.00 0.00 H new ATOM 0 HG2 LYS A 17 10.067 4.950 -1.063 1.00 0.00 H new ATOM 0 HG3 LYS A 17 9.876 4.784 -2.797 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.962 6.375 -1.043 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.354 7.081 -1.840 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.389 6.410 -4.068 1.00 0.00 H new ATOM 0 HE3 LYS A 17 6.979 5.773 -3.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.595 7.998 -4.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.540 7.972 -2.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.907 8.589 -3.148 1.00 0.00 H new ATOM 286 N VAL A 18 9.518 1.411 0.752 1.00 0.00 N ATOM 287 CA VAL A 18 10.220 1.101 2.024 1.00 0.00 C ATOM 288 C VAL A 18 11.241 -0.049 1.821 1.00 0.00 C ATOM 289 O VAL A 18 12.418 0.123 2.155 1.00 0.00 O ATOM 290 CB VAL A 18 9.216 0.958 3.219 1.00 0.00 C ATOM 291 CG1 VAL A 18 9.764 0.299 4.490 1.00 0.00 C ATOM 292 CG2 VAL A 18 8.522 2.283 3.594 1.00 0.00 C ATOM 0 H VAL A 18 8.591 0.989 0.708 1.00 0.00 H new ATOM 0 HA VAL A 18 10.837 1.947 2.329 1.00 0.00 H new ATOM 0 HB VAL A 18 8.485 0.263 2.806 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.979 0.256 5.245 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.102 -0.711 4.259 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.602 0.883 4.871 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.841 2.114 4.428 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.273 3.018 3.883 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.961 2.655 2.737 1.00 0.00 H new ATOM 302 N LYS A 19 10.798 -1.205 1.295 1.00 0.00 N ATOM 303 CA LYS A 19 11.679 -2.362 0.993 1.00 0.00 C ATOM 304 C LYS A 19 12.760 -2.079 -0.122 1.00 0.00 C ATOM 305 O LYS A 19 13.697 -2.868 -0.272 1.00 0.00 O ATOM 306 CB LYS A 19 10.733 -3.541 0.632 1.00 0.00 C ATOM 307 CG LYS A 19 11.382 -4.944 0.591 1.00 0.00 C ATOM 308 CD LYS A 19 10.376 -6.119 0.537 1.00 0.00 C ATOM 309 CE LYS A 19 9.467 -6.215 -0.707 1.00 0.00 C ATOM 310 NZ LYS A 19 10.206 -6.521 -1.948 1.00 0.00 N ATOM 0 H LYS A 19 9.818 -1.370 1.065 1.00 0.00 H new ATOM 0 HA LYS A 19 12.291 -2.598 1.863 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.918 -3.561 1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 19 10.289 -3.339 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.035 -5.002 -0.280 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.013 -5.064 1.472 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.939 -7.049 0.616 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.737 -6.057 1.418 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.715 -6.986 -0.540 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.934 -5.272 -0.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.540 -6.572 -2.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.906 -5.773 -2.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.694 -7.434 -1.846 1.00 0.00 H new