USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 299 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 36 THR OG1 : rot 180:sc= 0.915 USER MOD Set 1.2: A 38 THR OG1 : rot -75:sc= 0.884 USER MOD Single : A 15 HIS : no HD1:sc=-0.00648 X(o=-0.0065,f=0) USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -88:sc= 0.839 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 79:sc= 1.4 USER MOD Single : A 41 SER OG : rot 180:sc= -0.0702 USER MOD Single : A 44 LYS NZ :NH3+ -118:sc= -0.563 (180deg=-1.08) USER MOD Single : A 45 LYS NZ :NH3+ 155:sc= -0.244 (180deg=-1.32!) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N GLU A 6 51.728 2.591 6.818 1.00 0.00 N ATOM 93 CA GLU A 6 50.786 2.402 5.678 1.00 0.00 C ATOM 94 C GLU A 6 51.444 1.520 4.608 1.00 0.00 C ATOM 95 O GLU A 6 50.772 0.945 3.774 1.00 0.00 O ATOM 96 CB GLU A 6 50.395 3.765 5.081 1.00 0.00 C ATOM 97 CG GLU A 6 49.398 4.461 6.010 1.00 0.00 C ATOM 98 CD GLU A 6 49.068 5.849 5.457 1.00 0.00 C ATOM 99 OE1 GLU A 6 48.566 5.920 4.347 1.00 0.00 O ATOM 100 OE2 GLU A 6 49.324 6.819 6.153 1.00 0.00 O ATOM 0 HA GLU A 6 49.882 1.911 6.037 1.00 0.00 H new ATOM 0 HB2 GLU A 6 51.282 4.385 4.951 1.00 0.00 H new ATOM 0 HB3 GLU A 6 49.954 3.629 4.093 1.00 0.00 H new ATOM 0 HG2 GLU A 6 48.488 3.866 6.096 1.00 0.00 H new ATOM 0 HG3 GLU A 6 49.818 4.548 7.012 1.00 0.00 H new ATOM 107 N LEU A 7 52.748 1.396 4.624 1.00 0.00 N ATOM 108 CA LEU A 7 53.424 0.540 3.609 1.00 0.00 C ATOM 109 C LEU A 7 53.250 -0.928 4.008 1.00 0.00 C ATOM 110 O LEU A 7 52.843 -1.755 3.219 1.00 0.00 O ATOM 111 CB LEU A 7 54.920 0.904 3.568 1.00 0.00 C ATOM 112 CG LEU A 7 55.547 0.555 2.203 1.00 0.00 C ATOM 113 CD1 LEU A 7 55.247 -0.902 1.841 1.00 0.00 C ATOM 114 CD2 LEU A 7 55.010 1.487 1.099 1.00 0.00 C ATOM 0 H LEU A 7 53.369 1.850 5.294 1.00 0.00 H new ATOM 0 HA LEU A 7 52.989 0.699 2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 7 55.042 1.969 3.765 1.00 0.00 H new ATOM 0 HB3 LEU A 7 55.447 0.371 4.359 1.00 0.00 H new ATOM 0 HG LEU A 7 56.626 0.692 2.280 1.00 0.00 H new ATOM 0 HD11 LEU A 7 55.695 -1.137 0.875 1.00 0.00 H new ATOM 0 HD12 LEU A 7 55.664 -1.560 2.604 1.00 0.00 H new ATOM 0 HD13 LEU A 7 54.168 -1.049 1.786 1.00 0.00 H new ATOM 0 HD21 LEU A 7 55.466 1.222 0.145 1.00 0.00 H new ATOM 0 HD22 LEU A 7 53.928 1.379 1.026 1.00 0.00 H new ATOM 0 HD23 LEU A 7 55.256 2.520 1.344 1.00 0.00 H new ATOM 126 N ALA A 8 53.561 -1.253 5.232 1.00 0.00 N ATOM 127 CA ALA A 8 53.428 -2.669 5.687 1.00 0.00 C ATOM 128 C ALA A 8 51.956 -3.104 5.652 1.00 0.00 C ATOM 129 O ALA A 8 51.651 -4.277 5.576 1.00 0.00 O ATOM 130 CB ALA A 8 53.959 -2.798 7.117 1.00 0.00 C ATOM 0 H ALA A 8 53.902 -0.601 5.938 1.00 0.00 H new ATOM 0 HA ALA A 8 54.004 -3.309 5.019 1.00 0.00 H new ATOM 0 HB1 ALA A 8 53.862 -3.832 7.449 1.00 0.00 H new ATOM 0 HB2 ALA A 8 55.009 -2.505 7.143 1.00 0.00 H new ATOM 0 HB3 ALA A 8 53.385 -2.149 7.778 1.00 0.00 H new ATOM 136 N ALA A 9 51.043 -2.174 5.719 1.00 0.00 N ATOM 137 CA ALA A 9 49.595 -2.542 5.702 1.00 0.00 C ATOM 138 C ALA A 9 49.186 -2.955 4.291 1.00 0.00 C ATOM 139 O ALA A 9 48.667 -4.032 4.076 1.00 0.00 O ATOM 140 CB ALA A 9 48.754 -1.337 6.138 1.00 0.00 C ATOM 0 H ALA A 9 51.235 -1.174 5.785 1.00 0.00 H new ATOM 0 HA ALA A 9 49.429 -3.373 6.388 1.00 0.00 H new ATOM 0 HB1 ALA A 9 47.698 -1.607 6.125 1.00 0.00 H new ATOM 0 HB2 ALA A 9 49.040 -1.039 7.147 1.00 0.00 H new ATOM 0 HB3 ALA A 9 48.925 -0.507 5.453 1.00 0.00 H new ATOM 146 N ALA A 10 49.414 -2.112 3.323 1.00 0.00 N ATOM 147 CA ALA A 10 49.032 -2.474 1.934 1.00 0.00 C ATOM 148 C ALA A 10 49.829 -3.709 1.515 1.00 0.00 C ATOM 149 O ALA A 10 49.375 -4.526 0.737 1.00 0.00 O ATOM 150 CB ALA A 10 49.330 -1.307 0.991 1.00 0.00 C ATOM 0 H ALA A 10 49.846 -1.194 3.434 1.00 0.00 H new ATOM 0 HA ALA A 10 47.965 -2.692 1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 10 49.047 -1.580 -0.026 1.00 0.00 H new ATOM 0 HB2 ALA A 10 48.760 -0.432 1.304 1.00 0.00 H new ATOM 0 HB3 ALA A 10 50.395 -1.077 1.022 1.00 0.00 H new ATOM 156 N ARG A 11 51.013 -3.861 2.039 1.00 0.00 N ATOM 157 CA ARG A 11 51.828 -5.048 1.685 1.00 0.00 C ATOM 158 C ARG A 11 51.159 -6.290 2.293 1.00 0.00 C ATOM 159 O ARG A 11 50.933 -7.281 1.620 1.00 0.00 O ATOM 160 CB ARG A 11 53.243 -4.883 2.278 1.00 0.00 C ATOM 161 CG ARG A 11 54.298 -5.577 1.389 1.00 0.00 C ATOM 162 CD ARG A 11 54.906 -4.559 0.425 1.00 0.00 C ATOM 163 NE ARG A 11 55.817 -5.254 -0.529 1.00 0.00 N ATOM 164 CZ ARG A 11 56.215 -4.646 -1.613 1.00 0.00 C ATOM 165 NH1 ARG A 11 55.814 -3.430 -1.864 1.00 0.00 N ATOM 166 NH2 ARG A 11 57.013 -5.256 -2.447 1.00 0.00 N ATOM 0 H ARG A 11 51.448 -3.213 2.696 1.00 0.00 H new ATOM 0 HA ARG A 11 51.900 -5.153 0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 11 53.481 -3.823 2.372 1.00 0.00 H new ATOM 0 HB3 ARG A 11 53.272 -5.306 3.282 1.00 0.00 H new ATOM 0 HG2 ARG A 11 55.079 -6.017 2.010 1.00 0.00 H new ATOM 0 HG3 ARG A 11 53.838 -6.392 0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 11 54.116 -4.044 -0.121 1.00 0.00 H new ATOM 0 HD3 ARG A 11 55.456 -3.800 0.981 1.00 0.00 H new ATOM 0 HE ARG A 11 56.129 -6.205 -0.334 1.00 0.00 H new ATOM 0 HH11 ARG A 11 55.189 -2.954 -1.213 1.00 0.00 H new ATOM 0 HH12 ARG A 11 56.125 -2.955 -2.711 1.00 0.00 H new ATOM 0 HH21 ARG A 11 57.325 -6.207 -2.251 1.00 0.00 H new ATOM 0 HH22 ARG A 11 57.324 -4.781 -3.294 1.00 0.00 H new ATOM 180 N ALA A 12 50.837 -6.245 3.570 1.00 0.00 N ATOM 181 CA ALA A 12 50.184 -7.424 4.202 1.00 0.00 C ATOM 182 C ALA A 12 48.964 -7.796 3.380 1.00 0.00 C ATOM 183 O ALA A 12 48.443 -8.891 3.457 1.00 0.00 O ATOM 184 CB ALA A 12 49.765 -7.084 5.634 1.00 0.00 C ATOM 0 H ALA A 12 50.999 -5.450 4.188 1.00 0.00 H new ATOM 0 HA ALA A 12 50.880 -8.262 4.235 1.00 0.00 H new ATOM 0 HB1 ALA A 12 49.288 -7.952 6.089 1.00 0.00 H new ATOM 0 HB2 ALA A 12 50.645 -6.807 6.215 1.00 0.00 H new ATOM 0 HB3 ALA A 12 49.063 -6.250 5.619 1.00 0.00 H new ATOM 190 N ALA A 13 48.517 -6.878 2.588 1.00 0.00 N ATOM 191 CA ALA A 13 47.333 -7.130 1.730 1.00 0.00 C ATOM 192 C ALA A 13 47.748 -7.976 0.519 1.00 0.00 C ATOM 193 O ALA A 13 47.011 -8.837 0.080 1.00 0.00 O ATOM 194 CB ALA A 13 46.746 -5.790 1.264 1.00 0.00 C ATOM 0 H ALA A 13 48.925 -5.948 2.494 1.00 0.00 H new ATOM 0 HA ALA A 13 46.576 -7.672 2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 13 45.876 -5.973 0.633 1.00 0.00 H new ATOM 0 HB2 ALA A 13 46.448 -5.202 2.132 1.00 0.00 H new ATOM 0 HB3 ALA A 13 47.497 -5.242 0.695 1.00 0.00 H new ATOM 200 N LEU A 14 48.917 -7.746 -0.035 1.00 0.00 N ATOM 201 CA LEU A 14 49.326 -8.564 -1.219 1.00 0.00 C ATOM 202 C LEU A 14 49.431 -10.040 -0.797 1.00 0.00 C ATOM 203 O LEU A 14 49.153 -10.936 -1.572 1.00 0.00 O ATOM 204 CB LEU A 14 50.677 -8.063 -1.813 1.00 0.00 C ATOM 205 CG LEU A 14 50.481 -7.522 -3.245 1.00 0.00 C ATOM 206 CD1 LEU A 14 51.719 -6.722 -3.666 1.00 0.00 C ATOM 207 CD2 LEU A 14 50.272 -8.692 -4.215 1.00 0.00 C ATOM 0 H LEU A 14 49.590 -7.044 0.273 1.00 0.00 H new ATOM 0 HA LEU A 14 48.572 -8.460 -1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 14 51.090 -7.280 -1.177 1.00 0.00 H new ATOM 0 HB3 LEU A 14 51.399 -8.879 -1.824 1.00 0.00 H new ATOM 0 HG LEU A 14 49.605 -6.873 -3.268 1.00 0.00 H new ATOM 0 HD11 LEU A 14 51.579 -6.341 -4.677 1.00 0.00 H new ATOM 0 HD12 LEU A 14 51.863 -5.887 -2.980 1.00 0.00 H new ATOM 0 HD13 LEU A 14 52.596 -7.369 -3.640 1.00 0.00 H new ATOM 0 HD21 LEU A 14 50.134 -8.307 -5.225 1.00 0.00 H new ATOM 0 HD22 LEU A 14 51.145 -9.344 -4.192 1.00 0.00 H new ATOM 0 HD23 LEU A 14 49.389 -9.257 -3.918 1.00 0.00 H new ATOM 219 N HIS A 15 49.822 -10.303 0.423 1.00 0.00 N ATOM 220 CA HIS A 15 49.932 -11.719 0.872 1.00 0.00 C ATOM 221 C HIS A 15 48.537 -12.274 1.166 1.00 0.00 C ATOM 222 O HIS A 15 48.264 -13.441 0.965 1.00 0.00 O ATOM 223 CB HIS A 15 50.784 -11.786 2.141 1.00 0.00 C ATOM 224 CG HIS A 15 50.955 -13.221 2.556 1.00 0.00 C ATOM 225 ND1 HIS A 15 51.963 -14.023 2.046 1.00 0.00 N ATOM 226 CD2 HIS A 15 50.252 -14.013 3.432 1.00 0.00 C ATOM 227 CE1 HIS A 15 51.842 -15.237 2.614 1.00 0.00 C ATOM 228 NE2 HIS A 15 50.814 -15.285 3.466 1.00 0.00 N ATOM 0 H HIS A 15 50.068 -9.602 1.122 1.00 0.00 H new ATOM 0 HA HIS A 15 50.400 -12.312 0.086 1.00 0.00 H new ATOM 0 HB2 HIS A 15 51.758 -11.330 1.962 1.00 0.00 H new ATOM 0 HB3 HIS A 15 50.308 -11.219 2.941 1.00 0.00 H new ATOM 0 HD2 HIS A 15 49.394 -13.696 4.006 1.00 0.00 H new ATOM 0 HE1 HIS A 15 52.496 -16.071 2.406 1.00 0.00 H new ATOM 0 HE2 HIS A 15 50.507 -16.083 4.022 1.00 0.00 H new ATOM 236 N ASP A 16 47.657 -11.445 1.652 1.00 0.00 N ATOM 237 CA ASP A 16 46.281 -11.914 1.978 1.00 0.00 C ATOM 238 C ASP A 16 45.450 -12.077 0.700 1.00 0.00 C ATOM 239 O ASP A 16 44.381 -12.655 0.723 1.00 0.00 O ATOM 240 CB ASP A 16 45.608 -10.888 2.891 1.00 0.00 C ATOM 241 CG ASP A 16 46.529 -10.574 4.073 1.00 0.00 C ATOM 242 OD1 ASP A 16 47.655 -11.045 4.062 1.00 0.00 O ATOM 243 OD2 ASP A 16 46.093 -9.869 4.967 1.00 0.00 O ATOM 0 H ASP A 16 47.832 -10.458 1.839 1.00 0.00 H new ATOM 0 HA ASP A 16 46.345 -12.880 2.478 1.00 0.00 H new ATOM 0 HB2 ASP A 16 45.391 -9.977 2.334 1.00 0.00 H new ATOM 0 HB3 ASP A 16 44.655 -11.276 3.252 1.00 0.00 H new ATOM 248 N LEU A 17 45.914 -11.563 -0.413 1.00 0.00 N ATOM 249 CA LEU A 17 45.127 -11.683 -1.685 1.00 0.00 C ATOM 250 C LEU A 17 45.616 -12.880 -2.512 1.00 0.00 C ATOM 251 O LEU A 17 44.877 -13.432 -3.303 1.00 0.00 O ATOM 252 CB LEU A 17 45.279 -10.394 -2.506 1.00 0.00 C ATOM 253 CG LEU A 17 44.604 -9.222 -1.775 1.00 0.00 C ATOM 254 CD1 LEU A 17 45.126 -7.897 -2.342 1.00 0.00 C ATOM 255 CD2 LEU A 17 43.077 -9.284 -1.955 1.00 0.00 C ATOM 0 H LEU A 17 46.801 -11.066 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 17 44.078 -11.838 -1.434 1.00 0.00 H new ATOM 0 HB2 LEU A 17 46.335 -10.176 -2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 17 44.831 -10.525 -3.491 1.00 0.00 H new ATOM 0 HG LEU A 17 44.839 -9.290 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 17 44.648 -7.066 -1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 17 46.205 -7.840 -2.200 1.00 0.00 H new ATOM 0 HD13 LEU A 17 44.897 -7.841 -3.406 1.00 0.00 H new ATOM 0 HD21 LEU A 17 42.615 -8.447 -1.431 1.00 0.00 H new ATOM 0 HD22 LEU A 17 42.833 -9.228 -3.016 1.00 0.00 H new ATOM 0 HD23 LEU A 17 42.700 -10.221 -1.545 1.00 0.00 H new ATOM 267 N MET A 18 46.849 -13.289 -2.348 1.00 0.00 N ATOM 268 CA MET A 18 47.364 -14.451 -3.139 1.00 0.00 C ATOM 269 C MET A 18 47.140 -15.752 -2.355 1.00 0.00 C ATOM 270 O MET A 18 47.381 -16.833 -2.854 1.00 0.00 O ATOM 271 CB MET A 18 48.870 -14.249 -3.422 1.00 0.00 C ATOM 272 CG MET A 18 49.061 -13.503 -4.753 1.00 0.00 C ATOM 273 SD MET A 18 50.685 -12.702 -4.776 1.00 0.00 S ATOM 274 CE MET A 18 50.759 -12.385 -6.558 1.00 0.00 C ATOM 0 H MET A 18 47.520 -12.871 -1.703 1.00 0.00 H new ATOM 0 HA MET A 18 46.828 -14.517 -4.086 1.00 0.00 H new ATOM 0 HB2 MET A 18 49.328 -13.684 -2.610 1.00 0.00 H new ATOM 0 HB3 MET A 18 49.373 -15.215 -3.462 1.00 0.00 H new ATOM 0 HG2 MET A 18 48.977 -14.200 -5.587 1.00 0.00 H new ATOM 0 HG3 MET A 18 48.275 -12.758 -4.879 1.00 0.00 H new ATOM 0 HE1 MET A 18 51.697 -11.886 -6.800 1.00 0.00 H new ATOM 0 HE2 MET A 18 50.700 -13.330 -7.098 1.00 0.00 H new ATOM 0 HE3 MET A 18 49.924 -11.748 -6.849 1.00 0.00 H new ATOM 284 N THR A 19 46.688 -15.662 -1.131 1.00 0.00 N ATOM 285 CA THR A 19 46.461 -16.901 -0.326 1.00 0.00 C ATOM 286 C THR A 19 45.035 -17.418 -0.555 1.00 0.00 C ATOM 287 O THR A 19 44.673 -18.478 -0.085 1.00 0.00 O ATOM 288 CB THR A 19 46.665 -16.588 1.163 1.00 0.00 C ATOM 289 OG1 THR A 19 46.120 -15.308 1.454 1.00 0.00 O ATOM 290 CG2 THR A 19 48.161 -16.592 1.494 1.00 0.00 C ATOM 0 H THR A 19 46.467 -14.788 -0.655 1.00 0.00 H new ATOM 0 HA THR A 19 47.171 -17.667 -0.637 1.00 0.00 H new ATOM 0 HB THR A 19 46.162 -17.346 1.763 1.00 0.00 H new ATOM 0 HG1 THR A 19 46.798 -14.619 1.293 1.00 0.00 H new ATOM 0 HG21 THR A 19 48.300 -16.369 2.552 1.00 0.00 H new ATOM 0 HG22 THR A 19 48.580 -17.573 1.272 1.00 0.00 H new ATOM 0 HG23 THR A 19 48.668 -15.836 0.894 1.00 0.00 H new ATOM 298 N GLY A 20 44.227 -16.685 -1.287 1.00 0.00 N ATOM 299 CA GLY A 20 42.822 -17.137 -1.566 1.00 0.00 C ATOM 300 C GLY A 20 41.824 -16.049 -1.159 1.00 0.00 C ATOM 301 O GLY A 20 40.941 -15.694 -1.917 1.00 0.00 O ATOM 0 H GLY A 20 44.480 -15.790 -1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 20 42.710 -17.365 -2.626 1.00 0.00 H new ATOM 0 HA3 GLY A 20 42.613 -18.056 -1.018 1.00 0.00 H new ATOM 305 N LYS A 21 41.944 -15.520 0.027 1.00 0.00 N ATOM 306 CA LYS A 21 40.990 -14.464 0.466 1.00 0.00 C ATOM 307 C LYS A 21 40.970 -13.344 -0.573 1.00 0.00 C ATOM 308 O LYS A 21 41.932 -12.620 -0.743 1.00 0.00 O ATOM 309 CB LYS A 21 41.419 -13.915 1.830 1.00 0.00 C ATOM 310 CG LYS A 21 41.590 -15.078 2.822 1.00 0.00 C ATOM 311 CD LYS A 21 41.480 -14.564 4.260 1.00 0.00 C ATOM 312 CE LYS A 21 41.735 -15.717 5.233 1.00 0.00 C ATOM 313 NZ LYS A 21 41.689 -15.206 6.632 1.00 0.00 N ATOM 0 H LYS A 21 42.659 -15.772 0.709 1.00 0.00 H new ATOM 0 HA LYS A 21 39.989 -14.886 0.559 1.00 0.00 H new ATOM 0 HB2 LYS A 21 42.355 -13.365 1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 21 40.673 -13.213 2.202 1.00 0.00 H new ATOM 0 HG2 LYS A 21 40.829 -15.837 2.640 1.00 0.00 H new ATOM 0 HG3 LYS A 21 42.558 -15.555 2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 21 42.202 -13.765 4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 21 40.490 -14.141 4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 21 40.986 -16.496 5.094 1.00 0.00 H new ATOM 0 HE3 LYS A 21 42.706 -16.169 5.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 41.862 -15.989 7.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 42.420 -14.477 6.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 40.753 -14.794 6.821 1.00 0.00 H new ATOM 327 N ARG A 22 39.886 -13.212 -1.284 1.00 0.00 N ATOM 328 CA ARG A 22 39.792 -12.169 -2.330 1.00 0.00 C ATOM 329 C ARG A 22 39.468 -10.811 -1.702 1.00 0.00 C ATOM 330 O ARG A 22 40.057 -9.805 -2.046 1.00 0.00 O ATOM 331 CB ARG A 22 38.684 -12.567 -3.309 1.00 0.00 C ATOM 332 CG ARG A 22 38.708 -11.643 -4.524 1.00 0.00 C ATOM 333 CD ARG A 22 37.414 -11.806 -5.326 1.00 0.00 C ATOM 334 NE ARG A 22 37.072 -13.262 -5.462 1.00 0.00 N ATOM 335 CZ ARG A 22 37.908 -14.116 -5.989 1.00 0.00 C ATOM 336 NH1 ARG A 22 38.998 -13.703 -6.573 1.00 0.00 N ATOM 337 NH2 ARG A 22 37.623 -15.390 -5.977 1.00 0.00 N ATOM 0 H ARG A 22 39.053 -13.792 -1.180 1.00 0.00 H new ATOM 0 HA ARG A 22 40.745 -12.084 -2.852 1.00 0.00 H new ATOM 0 HB2 ARG A 22 38.820 -13.601 -3.625 1.00 0.00 H new ATOM 0 HB3 ARG A 22 37.713 -12.509 -2.816 1.00 0.00 H new ATOM 0 HG2 ARG A 22 38.819 -10.607 -4.203 1.00 0.00 H new ATOM 0 HG3 ARG A 22 39.568 -11.876 -5.152 1.00 0.00 H new ATOM 0 HD2 ARG A 22 36.600 -11.278 -4.829 1.00 0.00 H new ATOM 0 HD3 ARG A 22 37.529 -11.358 -6.313 1.00 0.00 H new ATOM 0 HE ARG A 22 36.164 -13.592 -5.135 1.00 0.00 H new ATOM 0 HH11 ARG A 22 39.204 -12.705 -6.621 1.00 0.00 H new ATOM 0 HH12 ARG A 22 39.645 -14.378 -6.982 1.00 0.00 H new ATOM 0 HH21 ARG A 22 36.751 -15.714 -5.558 1.00 0.00 H new ATOM 0 HH22 ARG A 22 38.272 -16.062 -6.387 1.00 0.00 H new ATOM 351 N VAL A 23 38.533 -10.765 -0.795 1.00 0.00 N ATOM 352 CA VAL A 23 38.178 -9.454 -0.167 1.00 0.00 C ATOM 353 C VAL A 23 39.201 -9.101 0.915 1.00 0.00 C ATOM 354 O VAL A 23 39.560 -9.919 1.738 1.00 0.00 O ATOM 355 CB VAL A 23 36.786 -9.555 0.460 1.00 0.00 C ATOM 356 CG1 VAL A 23 36.821 -10.540 1.633 1.00 0.00 C ATOM 357 CG2 VAL A 23 36.355 -8.176 0.967 1.00 0.00 C ATOM 0 H VAL A 23 38.001 -11.569 -0.461 1.00 0.00 H new ATOM 0 HA VAL A 23 38.182 -8.675 -0.930 1.00 0.00 H new ATOM 0 HB VAL A 23 36.076 -9.908 -0.289 1.00 0.00 H new ATOM 0 HG11 VAL A 23 35.829 -10.611 2.078 1.00 0.00 H new ATOM 0 HG12 VAL A 23 37.129 -11.522 1.274 1.00 0.00 H new ATOM 0 HG13 VAL A 23 37.531 -10.189 2.382 1.00 0.00 H new ATOM 0 HG21 VAL A 23 35.363 -8.246 1.414 1.00 0.00 H new ATOM 0 HG22 VAL A 23 37.066 -7.825 1.715 1.00 0.00 H new ATOM 0 HG23 VAL A 23 36.328 -7.474 0.134 1.00 0.00 H new ATOM 367 N ALA A 24 39.669 -7.877 0.919 1.00 0.00 N ATOM 368 CA ALA A 24 40.673 -7.444 1.946 1.00 0.00 C ATOM 369 C ALA A 24 40.326 -6.036 2.437 1.00 0.00 C ATOM 370 O ALA A 24 39.721 -5.261 1.731 1.00 0.00 O ATOM 371 CB ALA A 24 42.068 -7.427 1.325 1.00 0.00 C ATOM 0 H ALA A 24 39.399 -7.154 0.252 1.00 0.00 H new ATOM 0 HA ALA A 24 40.654 -8.142 2.783 1.00 0.00 H new ATOM 0 HB1 ALA A 24 42.795 -7.112 2.073 1.00 0.00 H new ATOM 0 HB2 ALA A 24 42.321 -8.426 0.971 1.00 0.00 H new ATOM 0 HB3 ALA A 24 42.085 -6.730 0.487 1.00 0.00 H new ATOM 377 N THR A 25 40.711 -5.701 3.643 1.00 0.00 N ATOM 378 CA THR A 25 40.407 -4.335 4.193 1.00 0.00 C ATOM 379 C THR A 25 41.681 -3.482 4.153 1.00 0.00 C ATOM 380 O THR A 25 42.775 -3.989 4.300 1.00 0.00 O ATOM 381 CB THR A 25 39.934 -4.480 5.643 1.00 0.00 C ATOM 382 OG1 THR A 25 39.015 -5.561 5.731 1.00 0.00 O ATOM 383 CG2 THR A 25 39.250 -3.191 6.090 1.00 0.00 C ATOM 0 H THR A 25 41.225 -6.314 4.276 1.00 0.00 H new ATOM 0 HA THR A 25 39.630 -3.855 3.598 1.00 0.00 H new ATOM 0 HB THR A 25 40.791 -4.675 6.288 1.00 0.00 H new ATOM 0 HG1 THR A 25 38.712 -5.658 6.658 1.00 0.00 H new ATOM 0 HG21 THR A 25 38.914 -3.296 7.122 1.00 0.00 H new ATOM 0 HG22 THR A 25 39.955 -2.362 6.020 1.00 0.00 H new ATOM 0 HG23 THR A 25 38.392 -2.993 5.448 1.00 0.00 H new ATOM 391 N VAL A 26 41.555 -2.188 3.945 1.00 0.00 N ATOM 392 CA VAL A 26 42.769 -1.315 3.882 1.00 0.00 C ATOM 393 C VAL A 26 42.474 0.055 4.501 1.00 0.00 C ATOM 394 O VAL A 26 41.513 0.715 4.158 1.00 0.00 O ATOM 395 CB VAL A 26 43.179 -1.126 2.412 1.00 0.00 C ATOM 396 CG1 VAL A 26 44.671 -0.796 2.315 1.00 0.00 C ATOM 397 CG2 VAL A 26 42.890 -2.409 1.635 1.00 0.00 C ATOM 0 H VAL A 26 40.666 -1.704 3.817 1.00 0.00 H new ATOM 0 HA VAL A 26 43.576 -1.790 4.440 1.00 0.00 H new ATOM 0 HB VAL A 26 42.606 -0.301 1.988 1.00 0.00 H new ATOM 0 HG11 VAL A 26 44.947 -0.665 1.269 1.00 0.00 H new ATOM 0 HG12 VAL A 26 44.877 0.124 2.863 1.00 0.00 H new ATOM 0 HG13 VAL A 26 45.253 -1.612 2.744 1.00 0.00 H new ATOM 0 HG21 VAL A 26 43.180 -2.276 0.593 1.00 0.00 H new ATOM 0 HG22 VAL A 26 43.458 -3.232 2.068 1.00 0.00 H new ATOM 0 HG23 VAL A 26 41.825 -2.635 1.689 1.00 0.00 H new ATOM 529 N GLU A 34 37.431 -1.719 0.512 1.00 0.00 N ATOM 530 CA GLU A 34 37.614 -3.184 0.253 1.00 0.00 C ATOM 531 C GLU A 34 37.879 -3.454 -1.239 1.00 0.00 C ATOM 532 O GLU A 34 36.968 -3.470 -2.042 1.00 0.00 O ATOM 533 CB GLU A 34 36.324 -3.913 0.688 1.00 0.00 C ATOM 534 CG GLU A 34 36.357 -4.177 2.197 1.00 0.00 C ATOM 535 CD GLU A 34 34.962 -4.583 2.676 1.00 0.00 C ATOM 536 OE1 GLU A 34 34.286 -5.284 1.941 1.00 0.00 O ATOM 537 OE2 GLU A 34 34.594 -4.187 3.770 1.00 0.00 O ATOM 0 HA GLU A 34 38.474 -3.545 0.817 1.00 0.00 H new ATOM 0 HB2 GLU A 34 35.452 -3.310 0.435 1.00 0.00 H new ATOM 0 HB3 GLU A 34 36.228 -4.855 0.147 1.00 0.00 H new ATOM 0 HG2 GLU A 34 37.074 -4.966 2.423 1.00 0.00 H new ATOM 0 HG3 GLU A 34 36.689 -3.283 2.726 1.00 0.00 H new ATOM 544 N PHE A 35 39.119 -3.703 -1.616 1.00 0.00 N ATOM 545 CA PHE A 35 39.419 -4.015 -3.050 1.00 0.00 C ATOM 546 C PHE A 35 39.422 -5.540 -3.209 1.00 0.00 C ATOM 547 O PHE A 35 39.894 -6.255 -2.347 1.00 0.00 O ATOM 548 CB PHE A 35 40.813 -3.484 -3.434 1.00 0.00 C ATOM 549 CG PHE A 35 40.762 -2.009 -3.793 1.00 0.00 C ATOM 550 CD1 PHE A 35 39.982 -1.565 -4.871 1.00 0.00 C ATOM 551 CD2 PHE A 35 41.518 -1.088 -3.058 1.00 0.00 C ATOM 552 CE1 PHE A 35 39.958 -0.204 -5.201 1.00 0.00 C ATOM 553 CE2 PHE A 35 41.497 0.267 -3.386 1.00 0.00 C ATOM 554 CZ PHE A 35 40.715 0.713 -4.460 1.00 0.00 C ATOM 0 H PHE A 35 39.927 -3.703 -0.994 1.00 0.00 H new ATOM 0 HA PHE A 35 38.671 -3.547 -3.690 1.00 0.00 H new ATOM 0 HB2 PHE A 35 41.503 -3.635 -2.604 1.00 0.00 H new ATOM 0 HB3 PHE A 35 41.201 -4.053 -4.279 1.00 0.00 H new ATOM 0 HD1 PHE A 35 39.401 -2.271 -5.445 1.00 0.00 H new ATOM 0 HD2 PHE A 35 42.122 -1.430 -2.231 1.00 0.00 H new ATOM 0 HE1 PHE A 35 39.355 0.139 -6.028 1.00 0.00 H new ATOM 0 HE2 PHE A 35 42.082 0.971 -2.814 1.00 0.00 H new ATOM 0 HZ PHE A 35 40.696 1.762 -4.716 1.00 0.00 H new ATOM 564 N THR A 36 38.920 -6.042 -4.308 1.00 0.00 N ATOM 565 CA THR A 36 38.911 -7.525 -4.533 1.00 0.00 C ATOM 566 C THR A 36 40.037 -7.860 -5.533 1.00 0.00 C ATOM 567 O THR A 36 40.537 -6.982 -6.208 1.00 0.00 O ATOM 568 CB THR A 36 37.550 -7.941 -5.112 1.00 0.00 C ATOM 569 OG1 THR A 36 37.353 -7.299 -6.363 1.00 0.00 O ATOM 570 CG2 THR A 36 36.430 -7.535 -4.148 1.00 0.00 C ATOM 0 H THR A 36 38.514 -5.490 -5.063 1.00 0.00 H new ATOM 0 HA THR A 36 39.071 -8.061 -3.597 1.00 0.00 H new ATOM 0 HB THR A 36 37.532 -9.022 -5.249 1.00 0.00 H new ATOM 0 HG1 THR A 36 36.486 -7.565 -6.734 1.00 0.00 H new ATOM 0 HG21 THR A 36 35.467 -7.832 -4.563 1.00 0.00 H new ATOM 0 HG22 THR A 36 36.579 -8.029 -3.188 1.00 0.00 H new ATOM 0 HG23 THR A 36 36.446 -6.454 -4.006 1.00 0.00 H new ATOM 578 N ALA A 37 40.459 -9.100 -5.638 1.00 0.00 N ATOM 579 CA ALA A 37 41.567 -9.417 -6.601 1.00 0.00 C ATOM 580 C ALA A 37 41.205 -8.927 -8.009 1.00 0.00 C ATOM 581 O ALA A 37 42.036 -8.902 -8.897 1.00 0.00 O ATOM 582 CB ALA A 37 41.814 -10.927 -6.648 1.00 0.00 C ATOM 0 H ALA A 37 40.093 -9.893 -5.110 1.00 0.00 H new ATOM 0 HA ALA A 37 42.470 -8.910 -6.260 1.00 0.00 H new ATOM 0 HB1 ALA A 37 42.620 -11.142 -7.350 1.00 0.00 H new ATOM 0 HB2 ALA A 37 42.093 -11.281 -5.656 1.00 0.00 H new ATOM 0 HB3 ALA A 37 40.905 -11.434 -6.972 1.00 0.00 H new ATOM 588 N THR A 38 39.977 -8.553 -8.228 1.00 0.00 N ATOM 589 CA THR A 38 39.567 -8.082 -9.584 1.00 0.00 C ATOM 590 C THR A 38 40.440 -6.901 -10.016 1.00 0.00 C ATOM 591 O THR A 38 40.650 -6.677 -11.191 1.00 0.00 O ATOM 592 CB THR A 38 38.099 -7.635 -9.556 1.00 0.00 C ATOM 593 OG1 THR A 38 37.929 -6.643 -8.556 1.00 0.00 O ATOM 594 CG2 THR A 38 37.181 -8.829 -9.253 1.00 0.00 C ATOM 0 H THR A 38 39.236 -8.552 -7.527 1.00 0.00 H new ATOM 0 HA THR A 38 39.689 -8.902 -10.291 1.00 0.00 H new ATOM 0 HB THR A 38 37.835 -7.227 -10.532 1.00 0.00 H new ATOM 0 HG1 THR A 38 37.947 -7.064 -7.671 1.00 0.00 H new ATOM 0 HG21 THR A 38 36.143 -8.495 -9.237 1.00 0.00 H new ATOM 0 HG22 THR A 38 37.306 -9.589 -10.025 1.00 0.00 H new ATOM 0 HG23 THR A 38 37.442 -9.251 -8.283 1.00 0.00 H new ATOM 602 N SER A 39 40.942 -6.138 -9.076 1.00 0.00 N ATOM 603 CA SER A 39 41.798 -4.953 -9.424 1.00 0.00 C ATOM 604 C SER A 39 43.094 -4.988 -8.607 1.00 0.00 C ATOM 605 O SER A 39 43.429 -4.045 -7.920 1.00 0.00 O ATOM 606 CB SER A 39 41.035 -3.665 -9.110 1.00 0.00 C ATOM 607 OG SER A 39 41.084 -3.419 -7.710 1.00 0.00 O ATOM 0 H SER A 39 40.797 -6.283 -8.077 1.00 0.00 H new ATOM 0 HA SER A 39 42.042 -4.987 -10.486 1.00 0.00 H new ATOM 0 HB2 SER A 39 41.473 -2.828 -9.654 1.00 0.00 H new ATOM 0 HB3 SER A 39 40.000 -3.753 -9.439 1.00 0.00 H new ATOM 0 HG SER A 39 41.951 -3.026 -7.477 1.00 0.00 H new ATOM 613 N VAL A 40 43.825 -6.067 -8.674 1.00 0.00 N ATOM 614 CA VAL A 40 45.099 -6.155 -7.896 1.00 0.00 C ATOM 615 C VAL A 40 46.200 -5.335 -8.596 1.00 0.00 C ATOM 616 O VAL A 40 47.252 -5.075 -8.033 1.00 0.00 O ATOM 617 CB VAL A 40 45.523 -7.632 -7.754 1.00 0.00 C ATOM 618 CG1 VAL A 40 45.565 -8.319 -9.131 1.00 0.00 C ATOM 619 CG2 VAL A 40 46.918 -7.701 -7.121 1.00 0.00 C ATOM 0 H VAL A 40 43.598 -6.891 -9.231 1.00 0.00 H new ATOM 0 HA VAL A 40 44.944 -5.742 -6.899 1.00 0.00 H new ATOM 0 HB VAL A 40 44.796 -8.144 -7.124 1.00 0.00 H new ATOM 0 HG11 VAL A 40 45.866 -9.360 -9.009 1.00 0.00 H new ATOM 0 HG12 VAL A 40 44.576 -8.278 -9.588 1.00 0.00 H new ATOM 0 HG13 VAL A 40 46.282 -7.806 -9.772 1.00 0.00 H new ATOM 0 HG21 VAL A 40 47.220 -8.743 -7.019 1.00 0.00 H new ATOM 0 HG22 VAL A 40 47.632 -7.176 -7.756 1.00 0.00 H new ATOM 0 HG23 VAL A 40 46.895 -7.232 -6.137 1.00 0.00 H new ATOM 629 N SER A 41 45.970 -4.908 -9.815 1.00 0.00 N ATOM 630 CA SER A 41 47.002 -4.107 -10.532 1.00 0.00 C ATOM 631 C SER A 41 47.078 -2.700 -9.935 1.00 0.00 C ATOM 632 O SER A 41 48.148 -2.185 -9.677 1.00 0.00 O ATOM 633 CB SER A 41 46.637 -4.015 -12.013 1.00 0.00 C ATOM 634 OG SER A 41 45.347 -3.431 -12.145 1.00 0.00 O ATOM 0 H SER A 41 45.113 -5.081 -10.340 1.00 0.00 H new ATOM 0 HA SER A 41 47.972 -4.593 -10.424 1.00 0.00 H new ATOM 0 HB2 SER A 41 47.376 -3.416 -12.545 1.00 0.00 H new ATOM 0 HB3 SER A 41 46.647 -5.007 -12.464 1.00 0.00 H new ATOM 0 HG SER A 41 45.111 -3.369 -13.094 1.00 0.00 H new ATOM 640 N ASP A 42 45.955 -2.068 -9.716 1.00 0.00 N ATOM 641 CA ASP A 42 45.982 -0.694 -9.142 1.00 0.00 C ATOM 642 C ASP A 42 46.765 -0.711 -7.823 1.00 0.00 C ATOM 643 O ASP A 42 47.370 0.273 -7.446 1.00 0.00 O ATOM 644 CB ASP A 42 44.550 -0.207 -8.885 1.00 0.00 C ATOM 645 CG ASP A 42 43.773 -1.250 -8.081 1.00 0.00 C ATOM 646 OD1 ASP A 42 44.395 -1.979 -7.329 1.00 0.00 O ATOM 647 OD2 ASP A 42 42.563 -1.298 -8.226 1.00 0.00 O ATOM 0 H ASP A 42 45.026 -2.443 -9.909 1.00 0.00 H new ATOM 0 HA ASP A 42 46.466 -0.018 -9.847 1.00 0.00 H new ATOM 0 HB2 ASP A 42 44.572 0.738 -8.343 1.00 0.00 H new ATOM 0 HB3 ASP A 42 44.046 -0.019 -9.833 1.00 0.00 H new ATOM 652 N LEU A 43 46.765 -1.816 -7.110 1.00 0.00 N ATOM 653 CA LEU A 43 47.517 -1.860 -5.828 1.00 0.00 C ATOM 654 C LEU A 43 49.014 -1.823 -6.137 1.00 0.00 C ATOM 655 O LEU A 43 49.779 -1.162 -5.464 1.00 0.00 O ATOM 656 CB LEU A 43 47.153 -3.150 -5.076 1.00 0.00 C ATOM 657 CG LEU A 43 47.487 -3.045 -3.572 1.00 0.00 C ATOM 658 CD1 LEU A 43 46.725 -1.871 -2.916 1.00 0.00 C ATOM 659 CD2 LEU A 43 47.076 -4.357 -2.898 1.00 0.00 C ATOM 0 H LEU A 43 46.280 -2.677 -7.363 1.00 0.00 H new ATOM 0 HA LEU A 43 47.260 -1.005 -5.202 1.00 0.00 H new ATOM 0 HB2 LEU A 43 46.090 -3.356 -5.200 1.00 0.00 H new ATOM 0 HB3 LEU A 43 47.693 -3.990 -5.511 1.00 0.00 H new ATOM 0 HG LEU A 43 48.555 -2.864 -3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 43 46.978 -1.819 -1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 43 47.007 -0.937 -3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 43 45.652 -2.027 -3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 43 47.303 -4.306 -1.833 1.00 0.00 H new ATOM 0 HD22 LEU A 43 46.006 -4.516 -3.034 1.00 0.00 H new ATOM 0 HD23 LEU A 43 47.626 -5.184 -3.347 1.00 0.00 H new ATOM 671 N LYS A 44 49.438 -2.515 -7.162 1.00 0.00 N ATOM 672 CA LYS A 44 50.889 -2.497 -7.515 1.00 0.00 C ATOM 673 C LYS A 44 51.306 -1.065 -7.881 1.00 0.00 C ATOM 674 O LYS A 44 52.325 -0.574 -7.438 1.00 0.00 O ATOM 675 CB LYS A 44 51.139 -3.432 -8.713 1.00 0.00 C ATOM 676 CG LYS A 44 51.373 -4.866 -8.220 1.00 0.00 C ATOM 677 CD LYS A 44 51.404 -5.825 -9.416 1.00 0.00 C ATOM 678 CE LYS A 44 51.294 -7.275 -8.925 1.00 0.00 C ATOM 679 NZ LYS A 44 49.861 -7.624 -8.732 1.00 0.00 N ATOM 0 H LYS A 44 48.848 -3.088 -7.766 1.00 0.00 H new ATOM 0 HA LYS A 44 51.476 -2.839 -6.663 1.00 0.00 H new ATOM 0 HB2 LYS A 44 50.285 -3.406 -9.389 1.00 0.00 H new ATOM 0 HB3 LYS A 44 52.004 -3.088 -9.279 1.00 0.00 H new ATOM 0 HG2 LYS A 44 52.313 -4.923 -7.671 1.00 0.00 H new ATOM 0 HG3 LYS A 44 50.582 -5.157 -7.529 1.00 0.00 H new ATOM 0 HD2 LYS A 44 50.583 -5.599 -10.096 1.00 0.00 H new ATOM 0 HD3 LYS A 44 52.329 -5.691 -9.977 1.00 0.00 H new ATOM 0 HE2 LYS A 44 51.750 -7.951 -9.648 1.00 0.00 H new ATOM 0 HE3 LYS A 44 51.838 -7.396 -7.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 49.691 -7.854 -7.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 49.267 -6.816 -9.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 49.622 -8.446 -9.322 1.00 0.00 H new ATOM 693 N LYS A 45 50.533 -0.399 -8.694 1.00 0.00 N ATOM 694 CA LYS A 45 50.885 0.989 -9.101 1.00 0.00 C ATOM 695 C LYS A 45 50.850 1.922 -7.886 1.00 0.00 C ATOM 696 O LYS A 45 51.692 2.784 -7.729 1.00 0.00 O ATOM 697 CB LYS A 45 49.866 1.462 -10.133 1.00 0.00 C ATOM 698 CG LYS A 45 50.330 2.789 -10.745 1.00 0.00 C ATOM 699 CD LYS A 45 49.407 3.188 -11.908 1.00 0.00 C ATOM 700 CE LYS A 45 48.125 3.836 -11.371 1.00 0.00 C ATOM 701 NZ LYS A 45 48.476 5.006 -10.516 1.00 0.00 N ATOM 0 H LYS A 45 49.668 -0.760 -9.096 1.00 0.00 H new ATOM 0 HA LYS A 45 51.890 1.004 -9.523 1.00 0.00 H new ATOM 0 HB2 LYS A 45 49.749 0.711 -10.914 1.00 0.00 H new ATOM 0 HB3 LYS A 45 48.890 1.588 -9.664 1.00 0.00 H new ATOM 0 HG2 LYS A 45 50.327 3.570 -9.984 1.00 0.00 H new ATOM 0 HG3 LYS A 45 51.356 2.695 -11.101 1.00 0.00 H new ATOM 0 HD2 LYS A 45 49.924 3.883 -12.570 1.00 0.00 H new ATOM 0 HD3 LYS A 45 49.157 2.308 -12.501 1.00 0.00 H new ATOM 0 HE2 LYS A 45 47.492 4.155 -12.199 1.00 0.00 H new ATOM 0 HE3 LYS A 45 47.553 3.110 -10.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 47.680 5.676 -10.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 48.674 4.682 -9.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 49.318 5.478 -10.902 1.00 0.00 H new ATOM 715 N TYR A 46 49.878 1.763 -7.034 1.00 0.00 N ATOM 716 CA TYR A 46 49.778 2.643 -5.833 1.00 0.00 C ATOM 717 C TYR A 46 51.038 2.491 -4.977 1.00 0.00 C ATOM 718 O TYR A 46 51.654 3.462 -4.580 1.00 0.00 O ATOM 719 CB TYR A 46 48.543 2.231 -5.030 1.00 0.00 C ATOM 720 CG TYR A 46 48.428 3.053 -3.762 1.00 0.00 C ATOM 721 CD1 TYR A 46 48.287 4.445 -3.836 1.00 0.00 C ATOM 722 CD2 TYR A 46 48.446 2.418 -2.510 1.00 0.00 C ATOM 723 CE1 TYR A 46 48.167 5.200 -2.663 1.00 0.00 C ATOM 724 CE2 TYR A 46 48.326 3.174 -1.338 1.00 0.00 C ATOM 725 CZ TYR A 46 48.186 4.565 -1.414 1.00 0.00 C ATOM 726 OH TYR A 46 48.067 5.310 -0.259 1.00 0.00 O ATOM 0 H TYR A 46 49.144 1.059 -7.116 1.00 0.00 H new ATOM 0 HA TYR A 46 49.688 3.686 -6.137 1.00 0.00 H new ATOM 0 HB2 TYR A 46 47.648 2.364 -5.637 1.00 0.00 H new ATOM 0 HB3 TYR A 46 48.604 1.172 -4.778 1.00 0.00 H new ATOM 0 HD1 TYR A 46 48.271 4.936 -4.798 1.00 0.00 H new ATOM 0 HD2 TYR A 46 48.553 1.345 -2.451 1.00 0.00 H new ATOM 0 HE1 TYR A 46 48.060 6.273 -2.721 1.00 0.00 H new ATOM 0 HE2 TYR A 46 48.341 2.684 -0.375 1.00 0.00 H new ATOM 0 HH TYR A 46 48.098 4.715 0.519 1.00 0.00 H new ATOM 736 N ILE A 47 51.429 1.280 -4.693 1.00 0.00 N ATOM 737 CA ILE A 47 52.650 1.062 -3.868 1.00 0.00 C ATOM 738 C ILE A 47 53.842 1.770 -4.516 1.00 0.00 C ATOM 739 O ILE A 47 54.545 2.535 -3.886 1.00 0.00 O ATOM 740 CB ILE A 47 52.948 -0.438 -3.792 1.00 0.00 C ATOM 741 CG1 ILE A 47 51.788 -1.169 -3.092 1.00 0.00 C ATOM 742 CG2 ILE A 47 54.246 -0.668 -3.010 1.00 0.00 C ATOM 743 CD1 ILE A 47 51.814 -2.663 -3.457 1.00 0.00 C ATOM 0 H ILE A 47 50.955 0.430 -4.997 1.00 0.00 H new ATOM 0 HA ILE A 47 52.484 1.462 -2.868 1.00 0.00 H new ATOM 0 HB ILE A 47 53.060 -0.830 -4.803 1.00 0.00 H new ATOM 0 HG12 ILE A 47 51.870 -1.048 -2.012 1.00 0.00 H new ATOM 0 HG13 ILE A 47 50.836 -0.729 -3.391 1.00 0.00 H new ATOM 0 HG21 ILE A 47 54.455 -1.737 -2.958 1.00 0.00 H new ATOM 0 HG22 ILE A 47 55.069 -0.161 -3.514 1.00 0.00 H new ATOM 0 HG23 ILE A 47 54.138 -0.270 -2.001 1.00 0.00 H new ATOM 0 HD11 ILE A 47 50.990 -3.174 -2.958 1.00 0.00 H new ATOM 0 HD12 ILE A 47 51.710 -2.776 -4.536 1.00 0.00 H new ATOM 0 HD13 ILE A 47 52.760 -3.100 -3.136 1.00 0.00 H new ATOM 755 N ALA A 48 54.082 1.502 -5.770 1.00 0.00 N ATOM 756 CA ALA A 48 55.237 2.134 -6.469 1.00 0.00 C ATOM 757 C ALA A 48 55.192 3.659 -6.315 1.00 0.00 C ATOM 758 O ALA A 48 56.203 4.299 -6.094 1.00 0.00 O ATOM 759 CB ALA A 48 55.187 1.774 -7.955 1.00 0.00 C ATOM 0 H ALA A 48 53.525 0.869 -6.344 1.00 0.00 H new ATOM 0 HA ALA A 48 56.161 1.764 -6.025 1.00 0.00 H new ATOM 0 HB1 ALA A 48 56.030 2.235 -8.470 1.00 0.00 H new ATOM 0 HB2 ALA A 48 55.240 0.691 -8.069 1.00 0.00 H new ATOM 0 HB3 ALA A 48 54.255 2.139 -8.387 1.00 0.00 H new ATOM 765 N GLU A 49 54.037 4.251 -6.446 1.00 0.00 N ATOM 766 CA GLU A 49 53.948 5.735 -6.324 1.00 0.00 C ATOM 767 C GLU A 49 54.491 6.176 -4.958 1.00 0.00 C ATOM 768 O GLU A 49 55.034 7.253 -4.821 1.00 0.00 O ATOM 769 CB GLU A 49 52.483 6.182 -6.478 1.00 0.00 C ATOM 770 CG GLU A 49 52.131 6.303 -7.966 1.00 0.00 C ATOM 771 CD GLU A 49 52.841 7.522 -8.560 1.00 0.00 C ATOM 772 OE1 GLU A 49 52.692 8.598 -8.006 1.00 0.00 O ATOM 773 OE2 GLU A 49 53.520 7.357 -9.560 1.00 0.00 O ATOM 0 H GLU A 49 53.154 3.775 -6.631 1.00 0.00 H new ATOM 0 HA GLU A 49 54.545 6.198 -7.110 1.00 0.00 H new ATOM 0 HB2 GLU A 49 51.821 5.463 -5.996 1.00 0.00 H new ATOM 0 HB3 GLU A 49 52.331 7.139 -5.980 1.00 0.00 H new ATOM 0 HG2 GLU A 49 52.431 5.399 -8.496 1.00 0.00 H new ATOM 0 HG3 GLU A 49 51.052 6.401 -8.089 1.00 0.00 H new ATOM 780 N LEU A 50 54.359 5.358 -3.950 1.00 0.00 N ATOM 781 CA LEU A 50 54.883 5.759 -2.611 1.00 0.00 C ATOM 782 C LEU A 50 56.413 5.690 -2.620 1.00 0.00 C ATOM 783 O LEU A 50 57.079 6.449 -1.945 1.00 0.00 O ATOM 784 CB LEU A 50 54.344 4.825 -1.525 1.00 0.00 C ATOM 785 CG LEU A 50 52.814 4.771 -1.583 1.00 0.00 C ATOM 786 CD1 LEU A 50 52.304 3.875 -0.450 1.00 0.00 C ATOM 787 CD2 LEU A 50 52.232 6.185 -1.423 1.00 0.00 C ATOM 0 H LEU A 50 53.917 4.440 -3.992 1.00 0.00 H new ATOM 0 HA LEU A 50 54.557 6.777 -2.398 1.00 0.00 H new ATOM 0 HB2 LEU A 50 54.756 3.825 -1.659 1.00 0.00 H new ATOM 0 HB3 LEU A 50 54.666 5.173 -0.543 1.00 0.00 H new ATOM 0 HG LEU A 50 52.500 4.367 -2.546 1.00 0.00 H new ATOM 0 HD11 LEU A 50 51.215 3.831 -0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 50 52.712 2.871 -0.568 1.00 0.00 H new ATOM 0 HD13 LEU A 50 52.621 4.285 0.509 1.00 0.00 H new ATOM 0 HD21 LEU A 50 51.144 6.138 -1.465 1.00 0.00 H new ATOM 0 HD22 LEU A 50 52.540 6.599 -0.463 1.00 0.00 H new ATOM 0 HD23 LEU A 50 52.599 6.823 -2.227 1.00 0.00 H new