USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 305 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -170:sc= -0.17 USER MOD Single : A 28 TYR OH : rot 0:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.0118 X(o=-0.012,f=-0.13) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00172 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 70:sc= -1.28 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 75 N VAL A 6 -1.870 -13.135 -0.538 1.00 0.00 N ATOM 76 CA VAL A 6 -1.155 -12.042 0.160 1.00 0.00 C ATOM 77 C VAL A 6 -1.326 -10.712 -0.570 1.00 0.00 C ATOM 78 O VAL A 6 -1.567 -9.693 0.071 1.00 0.00 O ATOM 79 CB VAL A 6 0.342 -12.336 0.402 1.00 0.00 C ATOM 80 CG1 VAL A 6 1.274 -12.045 -0.783 1.00 0.00 C ATOM 81 CG2 VAL A 6 0.869 -11.550 1.608 1.00 0.00 C ATOM 0 HA VAL A 6 -1.619 -11.971 1.144 1.00 0.00 H new ATOM 0 HB VAL A 6 0.364 -13.412 0.573 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.300 -12.286 -0.506 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.976 -12.653 -1.638 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.208 -10.990 -1.047 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.925 -11.776 1.756 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.748 -10.482 1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.309 -11.833 2.499 1.00 0.00 H new ATOM 91 N LYS A 7 -1.282 -10.724 -1.908 1.00 0.00 N ATOM 92 CA LYS A 7 -1.559 -9.528 -2.703 1.00 0.00 C ATOM 93 C LYS A 7 -2.981 -9.011 -2.437 1.00 0.00 C ATOM 94 O LYS A 7 -3.131 -7.846 -2.090 1.00 0.00 O ATOM 95 CB LYS A 7 -1.274 -9.733 -4.206 1.00 0.00 C ATOM 96 CG LYS A 7 0.230 -9.937 -4.468 1.00 0.00 C ATOM 97 CD LYS A 7 0.695 -9.649 -5.909 1.00 0.00 C ATOM 98 CE LYS A 7 0.574 -10.822 -6.893 1.00 0.00 C ATOM 99 NZ LYS A 7 -0.689 -10.818 -7.662 1.00 0.00 N ATOM 0 H LYS A 7 -1.057 -11.551 -2.460 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.864 -8.754 -2.379 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.829 -10.598 -4.569 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.629 -8.868 -4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.790 -9.295 -3.788 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.488 -10.966 -4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.116 -8.811 -6.298 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.737 -9.330 -5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.413 -10.791 -7.588 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.651 -11.759 -6.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.706 -11.635 -8.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.495 -10.877 -7.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.756 -9.940 -8.215 1.00 0.00 H new ATOM 113 N ASP A 8 -4.017 -9.858 -2.481 1.00 0.00 N ATOM 114 CA ASP A 8 -5.410 -9.448 -2.195 1.00 0.00 C ATOM 115 C ASP A 8 -5.606 -8.795 -0.807 1.00 0.00 C ATOM 116 O ASP A 8 -6.314 -7.794 -0.685 1.00 0.00 O ATOM 117 CB ASP A 8 -6.366 -10.643 -2.400 1.00 0.00 C ATOM 118 CG ASP A 8 -7.453 -10.352 -3.458 1.00 0.00 C ATOM 119 OD1 ASP A 8 -7.206 -10.593 -4.665 1.00 0.00 O ATOM 120 OD2 ASP A 8 -8.558 -9.890 -3.083 1.00 0.00 O ATOM 0 H ASP A 8 -3.920 -10.846 -2.715 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.654 -8.662 -2.910 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.791 -11.517 -2.705 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -6.843 -10.890 -1.452 1.00 0.00 H new ATOM 125 N MET A 9 -4.932 -9.307 0.227 1.00 0.00 N ATOM 126 CA MET A 9 -4.915 -8.709 1.577 1.00 0.00 C ATOM 127 C MET A 9 -4.183 -7.355 1.639 1.00 0.00 C ATOM 128 O MET A 9 -4.738 -6.367 2.131 1.00 0.00 O ATOM 129 CB MET A 9 -4.268 -9.694 2.568 1.00 0.00 C ATOM 130 CG MET A 9 -5.299 -10.633 3.209 1.00 0.00 C ATOM 131 SD MET A 9 -5.637 -10.273 4.960 1.00 0.00 S ATOM 132 CE MET A 9 -7.436 -10.030 4.932 1.00 0.00 C ATOM 0 H MET A 9 -4.375 -10.158 0.155 1.00 0.00 H new ATOM 0 HA MET A 9 -5.953 -8.514 1.848 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.514 -10.285 2.049 1.00 0.00 H new ATOM 0 HB3 MET A 9 -3.753 -9.135 3.349 1.00 0.00 H new ATOM 0 HG2 MET A 9 -6.232 -10.569 2.649 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.944 -11.660 3.121 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.788 -9.801 5.938 1.00 0.00 H new ATOM 0 HE2 MET A 9 -7.681 -9.203 4.265 1.00 0.00 H new ATOM 0 HE3 MET A 9 -7.920 -10.939 4.576 1.00 0.00 H new ATOM 142 N GLU A 10 -2.962 -7.269 1.100 1.00 0.00 N ATOM 143 CA GLU A 10 -2.169 -6.019 1.036 1.00 0.00 C ATOM 144 C GLU A 10 -2.853 -4.935 0.200 1.00 0.00 C ATOM 145 O GLU A 10 -2.731 -3.758 0.516 1.00 0.00 O ATOM 146 CB GLU A 10 -0.769 -6.258 0.457 1.00 0.00 C ATOM 147 CG GLU A 10 0.134 -7.213 1.248 1.00 0.00 C ATOM 148 CD GLU A 10 0.867 -6.540 2.404 1.00 0.00 C ATOM 149 OE1 GLU A 10 0.197 -6.024 3.326 1.00 0.00 O ATOM 150 OE2 GLU A 10 2.117 -6.612 2.426 1.00 0.00 O ATOM 0 H GLU A 10 -2.484 -8.071 0.689 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.088 -5.678 2.068 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.878 -6.648 -0.555 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.263 -5.296 0.375 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.470 -8.032 1.639 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.866 -7.653 0.571 1.00 0.00 H new ATOM 157 N ILE A 11 -3.640 -5.320 -0.808 1.00 0.00 N ATOM 158 CA ILE A 11 -4.460 -4.420 -1.636 1.00 0.00 C ATOM 159 C ILE A 11 -5.648 -3.822 -0.835 1.00 0.00 C ATOM 160 O ILE A 11 -5.977 -2.642 -0.985 1.00 0.00 O ATOM 161 CB ILE A 11 -4.938 -5.161 -2.908 1.00 0.00 C ATOM 162 CG1 ILE A 11 -3.735 -5.422 -3.846 1.00 0.00 C ATOM 163 CG2 ILE A 11 -6.008 -4.368 -3.684 1.00 0.00 C ATOM 164 CD1 ILE A 11 -4.023 -6.511 -4.891 1.00 0.00 C ATOM 0 H ILE A 11 -3.730 -6.298 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.841 -3.577 -1.943 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.384 -6.100 -2.580 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.470 -4.496 -4.356 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.871 -5.716 -3.249 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.309 -4.931 -4.567 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.875 -4.205 -3.044 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.597 -3.406 -3.990 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.145 -6.652 -5.521 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.261 -7.447 -4.385 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.868 -6.208 -5.509 1.00 0.00 H new ATOM 176 N ALA A 12 -6.261 -4.594 0.074 1.00 0.00 N ATOM 177 CA ALA A 12 -7.302 -4.078 0.980 1.00 0.00 C ATOM 178 C ALA A 12 -6.727 -3.052 1.987 1.00 0.00 C ATOM 179 O ALA A 12 -7.322 -2.003 2.262 1.00 0.00 O ATOM 180 CB ALA A 12 -7.969 -5.253 1.703 1.00 0.00 C ATOM 0 H ALA A 12 -6.053 -5.584 0.203 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.050 -3.549 0.389 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.740 -4.876 2.375 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.421 -5.922 0.970 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.221 -5.798 2.279 1.00 0.00 H new ATOM 186 N ARG A 13 -5.509 -3.313 2.471 1.00 0.00 N ATOM 187 CA ARG A 13 -4.717 -2.355 3.250 1.00 0.00 C ATOM 188 C ARG A 13 -4.581 -0.992 2.522 1.00 0.00 C ATOM 189 O ARG A 13 -4.712 0.052 3.153 1.00 0.00 O ATOM 190 CB ARG A 13 -3.334 -2.964 3.539 1.00 0.00 C ATOM 191 CG ARG A 13 -3.074 -3.473 4.964 1.00 0.00 C ATOM 192 CD ARG A 13 -3.670 -4.863 5.234 1.00 0.00 C ATOM 193 NE ARG A 13 -5.078 -4.800 5.667 1.00 0.00 N ATOM 194 CZ ARG A 13 -5.511 -4.690 6.913 1.00 0.00 C ATOM 195 NH1 ARG A 13 -4.698 -4.549 7.928 1.00 0.00 N ATOM 196 NH2 ARG A 13 -6.789 -4.720 7.173 1.00 0.00 N ATOM 0 H ARG A 13 -5.039 -4.207 2.331 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.233 -2.158 4.189 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.181 -3.795 2.850 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.579 -2.213 3.306 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.999 -3.507 5.139 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -3.491 -2.762 5.677 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -3.598 -5.467 4.330 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.080 -5.365 6.001 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.787 -4.846 4.935 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.690 -4.520 7.774 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.072 -4.468 8.873 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.461 -4.829 6.414 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.116 -4.635 8.135 1.00 0.00 H new ATOM 210 N LEU A 14 -4.414 -0.976 1.191 1.00 0.00 N ATOM 211 CA LEU A 14 -4.331 0.260 0.380 1.00 0.00 C ATOM 212 C LEU A 14 -5.620 1.082 0.411 1.00 0.00 C ATOM 213 O LEU A 14 -5.595 2.297 0.613 1.00 0.00 O ATOM 214 CB LEU A 14 -4.033 -0.050 -1.097 1.00 0.00 C ATOM 215 CG LEU A 14 -2.962 -1.102 -1.335 1.00 0.00 C ATOM 216 CD1 LEU A 14 -2.784 -1.302 -2.832 1.00 0.00 C ATOM 217 CD2 LEU A 14 -1.633 -0.824 -0.651 1.00 0.00 C ATOM 0 H LEU A 14 -4.331 -1.828 0.636 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.521 0.833 0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.955 -0.379 -1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.729 0.873 -1.591 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.316 -2.021 -0.868 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.017 -2.056 -3.010 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.726 -1.633 -3.269 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.481 -0.361 -3.291 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.932 -1.627 -0.878 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.229 0.122 -1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.783 -0.767 0.427 1.00 0.00 H new ATOM 229 N MET A 15 -6.750 0.392 0.266 1.00 0.00 N ATOM 230 CA MET A 15 -8.098 0.951 0.429 1.00 0.00 C ATOM 231 C MET A 15 -8.328 1.592 1.815 1.00 0.00 C ATOM 232 O MET A 15 -9.220 2.432 1.955 1.00 0.00 O ATOM 233 CB MET A 15 -9.129 -0.168 0.171 1.00 0.00 C ATOM 234 CG MET A 15 -9.954 0.059 -1.098 1.00 0.00 C ATOM 235 SD MET A 15 -10.840 -1.432 -1.641 1.00 0.00 S ATOM 236 CE MET A 15 -11.823 -0.741 -2.996 1.00 0.00 C ATOM 0 H MET A 15 -6.757 -0.599 0.025 1.00 0.00 H new ATOM 0 HA MET A 15 -8.216 1.758 -0.294 1.00 0.00 H new ATOM 0 HB2 MET A 15 -8.609 -1.123 0.093 1.00 0.00 H new ATOM 0 HB3 MET A 15 -9.801 -0.240 1.026 1.00 0.00 H new ATOM 0 HG2 MET A 15 -10.673 0.858 -0.920 1.00 0.00 H new ATOM 0 HG3 MET A 15 -9.295 0.396 -1.898 1.00 0.00 H new ATOM 0 HE1 MET A 15 -12.430 -1.528 -3.443 1.00 0.00 H new ATOM 0 HE2 MET A 15 -12.473 0.044 -2.610 1.00 0.00 H new ATOM 0 HE3 MET A 15 -11.158 -0.322 -3.751 1.00 0.00 H new ATOM 246 N SER A 16 -7.514 1.248 2.823 1.00 0.00 N ATOM 247 CA SER A 16 -7.517 1.935 4.123 1.00 0.00 C ATOM 248 C SER A 16 -6.789 3.298 4.163 1.00 0.00 C ATOM 249 O SER A 16 -7.243 4.195 4.881 1.00 0.00 O ATOM 250 CB SER A 16 -6.966 1.004 5.215 1.00 0.00 C ATOM 251 OG SER A 16 -7.281 1.471 6.516 1.00 0.00 O ATOM 0 H SER A 16 -6.837 0.488 2.761 1.00 0.00 H new ATOM 0 HA SER A 16 -8.564 2.176 4.309 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.376 0.003 5.079 1.00 0.00 H new ATOM 0 HB3 SER A 16 -5.884 0.922 5.111 1.00 0.00 H new ATOM 0 HG SER A 16 -6.916 0.853 7.183 1.00 0.00 H new ATOM 257 N LEU A 17 -5.714 3.531 3.387 1.00 0.00 N ATOM 258 CA LEU A 17 -5.130 4.870 3.236 1.00 0.00 C ATOM 259 C LEU A 17 -5.972 5.742 2.271 1.00 0.00 C ATOM 260 O LEU A 17 -6.246 6.909 2.559 1.00 0.00 O ATOM 261 CB LEU A 17 -3.671 4.783 2.725 1.00 0.00 C ATOM 262 CG LEU A 17 -2.673 4.038 3.635 1.00 0.00 C ATOM 263 CD1 LEU A 17 -2.803 2.523 3.607 1.00 0.00 C ATOM 264 CD2 LEU A 17 -1.257 4.470 3.254 1.00 0.00 C ATOM 0 H LEU A 17 -5.234 2.805 2.855 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.131 5.339 4.220 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.678 4.293 1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -3.302 5.797 2.569 1.00 0.00 H new ATOM 0 HG LEU A 17 -2.905 4.314 4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.063 2.082 4.275 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -3.803 2.238 3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.636 2.162 2.592 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.536 3.953 3.887 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.068 4.219 2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.155 5.546 3.392 1.00 0.00 H new ATOM 276 N GLY A 18 -6.381 5.164 1.133 1.00 0.00 N ATOM 277 CA GLY A 18 -7.070 5.857 0.028 1.00 0.00 C ATOM 278 C GLY A 18 -6.236 5.927 -1.267 1.00 0.00 C ATOM 279 O GLY A 18 -5.353 6.782 -1.388 1.00 0.00 O ATOM 0 H GLY A 18 -6.239 4.171 0.947 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.010 5.346 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -7.321 6.869 0.345 1.00 0.00 H new ATOM 283 N LEU A 19 -6.514 5.039 -2.227 1.00 0.00 N ATOM 284 CA LEU A 19 -5.869 4.942 -3.548 1.00 0.00 C ATOM 285 C LEU A 19 -6.886 4.718 -4.722 1.00 0.00 C ATOM 286 O LEU A 19 -8.067 5.063 -4.590 1.00 0.00 O ATOM 287 CB LEU A 19 -4.716 3.907 -3.449 1.00 0.00 C ATOM 288 CG LEU A 19 -3.483 4.379 -2.639 1.00 0.00 C ATOM 289 CD1 LEU A 19 -2.471 3.247 -2.453 1.00 0.00 C ATOM 290 CD2 LEU A 19 -2.736 5.526 -3.328 1.00 0.00 C ATOM 0 H LEU A 19 -7.234 4.328 -2.100 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.427 5.900 -3.822 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.104 2.995 -2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.393 3.648 -4.457 1.00 0.00 H new ATOM 0 HG LEU A 19 -3.881 4.713 -1.681 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.618 3.612 -1.881 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -2.942 2.423 -1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.131 2.899 -3.428 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.880 5.820 -2.720 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.389 5.198 -4.308 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.406 6.377 -3.447 1.00 0.00 H new ATOM 302 N SER A 20 -6.437 4.217 -5.860 1.00 0.00 N ATOM 303 CA SER A 20 -7.197 3.920 -7.091 1.00 0.00 C ATOM 304 C SER A 20 -7.702 2.452 -7.144 1.00 0.00 C ATOM 305 O SER A 20 -8.137 1.921 -6.120 1.00 0.00 O ATOM 306 CB SER A 20 -6.359 4.297 -8.321 1.00 0.00 C ATOM 307 OG SER A 20 -5.885 5.635 -8.253 1.00 0.00 O ATOM 0 H SER A 20 -5.450 3.983 -5.969 1.00 0.00 H new ATOM 0 HA SER A 20 -8.099 4.532 -7.089 1.00 0.00 H new ATOM 0 HB2 SER A 20 -5.512 3.616 -8.405 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.960 4.171 -9.222 1.00 0.00 H new ATOM 0 HG SER A 20 -5.355 5.835 -9.053 1.00 0.00 H new ATOM 313 N ILE A 21 -7.635 1.762 -8.298 1.00 0.00 N ATOM 314 CA ILE A 21 -7.994 0.329 -8.477 1.00 0.00 C ATOM 315 C ILE A 21 -6.741 -0.440 -8.982 1.00 0.00 C ATOM 316 O ILE A 21 -5.841 -0.717 -8.191 1.00 0.00 O ATOM 317 CB ILE A 21 -9.205 0.187 -9.443 1.00 0.00 C ATOM 318 CG1 ILE A 21 -10.452 0.996 -9.006 1.00 0.00 C ATOM 319 CG2 ILE A 21 -9.625 -1.289 -9.647 1.00 0.00 C ATOM 320 CD1 ILE A 21 -11.353 1.338 -10.201 1.00 0.00 C ATOM 0 H ILE A 21 -7.319 2.195 -9.166 1.00 0.00 H new ATOM 0 HA ILE A 21 -8.304 -0.105 -7.526 1.00 0.00 H new ATOM 0 HB ILE A 21 -8.842 0.602 -10.383 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -11.020 0.422 -8.274 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -10.135 1.916 -8.514 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -10.474 -1.335 -10.329 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.791 -1.850 -10.068 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -9.907 -1.723 -8.688 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -12.217 1.905 -9.855 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -10.792 1.934 -10.921 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -11.691 0.418 -10.677 1.00 0.00 H new ATOM 332 N GLU A 22 -6.590 -0.691 -10.299 1.00 0.00 N ATOM 333 CA GLU A 22 -5.400 -1.346 -10.913 1.00 0.00 C ATOM 334 C GLU A 22 -4.128 -0.490 -10.849 1.00 0.00 C ATOM 335 O GLU A 22 -3.015 -1.010 -10.916 1.00 0.00 O ATOM 336 CB GLU A 22 -5.651 -1.741 -12.380 1.00 0.00 C ATOM 337 CG GLU A 22 -4.849 -2.985 -12.773 1.00 0.00 C ATOM 338 CD GLU A 22 -4.920 -3.225 -14.275 1.00 0.00 C ATOM 339 OE1 GLU A 22 -5.977 -3.687 -14.759 1.00 0.00 O ATOM 340 OE2 GLU A 22 -3.909 -2.971 -14.968 1.00 0.00 O ATOM 0 H GLU A 22 -7.302 -0.442 -10.985 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.240 -2.240 -10.310 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.714 -1.930 -12.530 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -5.380 -0.911 -13.033 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -3.809 -2.863 -12.469 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.237 -3.855 -12.243 1.00 0.00 H new ATOM 347 N GLU A 23 -4.314 0.811 -10.599 1.00 0.00 N ATOM 348 CA GLU A 23 -3.187 1.706 -10.300 1.00 0.00 C ATOM 349 C GLU A 23 -2.783 1.580 -8.846 1.00 0.00 C ATOM 350 O GLU A 23 -1.594 1.527 -8.578 1.00 0.00 O ATOM 351 CB GLU A 23 -3.482 3.174 -10.615 1.00 0.00 C ATOM 352 CG GLU A 23 -2.233 4.055 -10.732 1.00 0.00 C ATOM 353 CD GLU A 23 -1.604 4.013 -12.122 1.00 0.00 C ATOM 354 OE1 GLU A 23 -1.128 2.939 -12.550 1.00 0.00 O ATOM 355 OE2 GLU A 23 -1.557 5.079 -12.778 1.00 0.00 O ATOM 0 H GLU A 23 -5.227 1.266 -10.597 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.370 1.391 -10.949 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.040 3.228 -11.550 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.127 3.579 -9.835 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.497 5.084 -10.489 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.497 3.732 -9.996 1.00 0.00 H new ATOM 362 N ALA A 24 -3.704 1.439 -7.884 1.00 0.00 N ATOM 363 CA ALA A 24 -3.333 1.209 -6.483 1.00 0.00 C ATOM 364 C ALA A 24 -2.533 -0.075 -6.265 1.00 0.00 C ATOM 365 O ALA A 24 -1.510 -0.036 -5.590 1.00 0.00 O ATOM 366 CB ALA A 24 -4.602 1.095 -5.624 1.00 0.00 C ATOM 0 H ALA A 24 -4.709 1.480 -8.050 1.00 0.00 H new ATOM 0 HA ALA A 24 -2.711 2.058 -6.199 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -4.323 0.924 -4.584 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.176 2.018 -5.699 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.208 0.261 -5.979 1.00 0.00 H new ATOM 372 N THR A 25 -2.971 -1.204 -6.832 1.00 0.00 N ATOM 373 CA THR A 25 -2.292 -2.493 -6.612 1.00 0.00 C ATOM 374 C THR A 25 -0.919 -2.509 -7.291 1.00 0.00 C ATOM 375 O THR A 25 0.107 -2.747 -6.647 1.00 0.00 O ATOM 376 CB THR A 25 -3.140 -3.696 -7.073 1.00 0.00 C ATOM 377 OG1 THR A 25 -2.379 -4.875 -6.994 1.00 0.00 O ATOM 378 CG2 THR A 25 -3.685 -3.631 -8.498 1.00 0.00 C ATOM 0 H THR A 25 -3.786 -1.256 -7.443 1.00 0.00 H new ATOM 0 HA THR A 25 -2.154 -2.595 -5.536 1.00 0.00 H new ATOM 0 HB THR A 25 -3.996 -3.677 -6.399 1.00 0.00 H new ATOM 0 HG1 THR A 25 -2.862 -5.606 -7.433 1.00 0.00 H new ATOM 0 HG21 THR A 25 -4.264 -4.530 -8.708 1.00 0.00 H new ATOM 0 HG22 THR A 25 -4.325 -2.755 -8.603 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.856 -3.561 -9.202 1.00 0.00 H new ATOM 386 N GLU A 26 -0.853 -2.128 -8.575 1.00 0.00 N ATOM 387 CA GLU A 26 0.427 -2.009 -9.288 1.00 0.00 C ATOM 388 C GLU A 26 1.339 -0.919 -8.715 1.00 0.00 C ATOM 389 O GLU A 26 2.551 -1.017 -8.877 1.00 0.00 O ATOM 390 CB GLU A 26 0.189 -1.757 -10.782 1.00 0.00 C ATOM 391 CG GLU A 26 1.359 -2.229 -11.644 1.00 0.00 C ATOM 392 CD GLU A 26 1.493 -1.355 -12.881 1.00 0.00 C ATOM 393 OE1 GLU A 26 2.190 -0.319 -12.798 1.00 0.00 O ATOM 394 OE2 GLU A 26 0.925 -1.718 -13.934 1.00 0.00 O ATOM 0 H GLU A 26 -1.670 -1.897 -9.140 1.00 0.00 H new ATOM 0 HA GLU A 26 0.942 -2.960 -9.150 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.720 -2.271 -11.094 1.00 0.00 H new ATOM 0 HB3 GLU A 26 0.026 -0.692 -10.947 1.00 0.00 H new ATOM 0 HG2 GLU A 26 2.282 -2.195 -11.065 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.206 -3.267 -11.939 1.00 0.00 H new ATOM 401 N PHE A 27 0.812 0.078 -7.994 1.00 0.00 N ATOM 402 CA PHE A 27 1.642 1.056 -7.289 1.00 0.00 C ATOM 403 C PHE A 27 2.162 0.464 -5.979 1.00 0.00 C ATOM 404 O PHE A 27 3.355 0.536 -5.737 1.00 0.00 O ATOM 405 CB PHE A 27 0.858 2.340 -6.998 1.00 0.00 C ATOM 406 CG PHE A 27 1.667 3.485 -6.419 1.00 0.00 C ATOM 407 CD1 PHE A 27 2.400 4.304 -7.302 1.00 0.00 C ATOM 408 CD2 PHE A 27 1.638 3.794 -5.040 1.00 0.00 C ATOM 409 CE1 PHE A 27 3.039 5.461 -6.829 1.00 0.00 C ATOM 410 CE2 PHE A 27 2.258 4.966 -4.577 1.00 0.00 C ATOM 411 CZ PHE A 27 2.948 5.806 -5.470 1.00 0.00 C ATOM 0 H PHE A 27 -0.191 0.227 -7.885 1.00 0.00 H new ATOM 0 HA PHE A 27 2.485 1.304 -7.934 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.394 2.679 -7.924 1.00 0.00 H new ATOM 0 HB3 PHE A 27 0.051 2.102 -6.305 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.470 4.040 -8.347 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.142 3.132 -4.346 1.00 0.00 H new ATOM 0 HE1 PHE A 27 3.600 6.085 -7.509 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.205 5.224 -3.530 1.00 0.00 H new ATOM 0 HZ PHE A 27 3.407 6.715 -5.111 1.00 0.00 H new ATOM 421 N TYR A 28 1.333 -0.198 -5.160 1.00 0.00 N ATOM 422 CA TYR A 28 1.737 -0.941 -3.960 1.00 0.00 C ATOM 423 C TYR A 28 2.934 -1.878 -4.171 1.00 0.00 C ATOM 424 O TYR A 28 3.901 -1.798 -3.412 1.00 0.00 O ATOM 425 CB TYR A 28 0.484 -1.693 -3.446 1.00 0.00 C ATOM 426 CG TYR A 28 0.623 -3.149 -3.047 1.00 0.00 C ATOM 427 CD1 TYR A 28 1.352 -3.488 -1.900 1.00 0.00 C ATOM 428 CD2 TYR A 28 0.017 -4.172 -3.805 1.00 0.00 C ATOM 429 CE1 TYR A 28 1.569 -4.839 -1.585 1.00 0.00 C ATOM 430 CE2 TYR A 28 0.236 -5.523 -3.488 1.00 0.00 C ATOM 431 CZ TYR A 28 1.048 -5.853 -2.395 1.00 0.00 C ATOM 432 OH TYR A 28 1.322 -7.153 -2.102 1.00 0.00 O ATOM 0 H TYR A 28 0.326 -0.231 -5.322 1.00 0.00 H new ATOM 0 HA TYR A 28 2.101 -0.235 -3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 28 0.102 -1.148 -2.582 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -0.279 -1.634 -4.222 1.00 0.00 H new ATOM 0 HD1 TYR A 28 1.746 -2.713 -1.260 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.622 -3.915 -4.637 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.144 -5.098 -0.708 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.218 -6.302 -4.083 1.00 0.00 H new ATOM 0 HH TYR A 28 1.890 -7.196 -1.304 1.00 0.00 H new ATOM 442 N GLU A 29 2.903 -2.720 -5.213 1.00 0.00 N ATOM 443 CA GLU A 29 4.031 -3.610 -5.554 1.00 0.00 C ATOM 444 C GLU A 29 5.251 -2.848 -6.084 1.00 0.00 C ATOM 445 O GLU A 29 6.353 -3.051 -5.576 1.00 0.00 O ATOM 446 CB GLU A 29 3.612 -4.707 -6.541 1.00 0.00 C ATOM 447 CG GLU A 29 2.912 -5.880 -5.844 1.00 0.00 C ATOM 448 CD GLU A 29 3.435 -7.197 -6.406 1.00 0.00 C ATOM 449 OE1 GLU A 29 3.018 -7.577 -7.522 1.00 0.00 O ATOM 450 OE2 GLU A 29 4.269 -7.842 -5.731 1.00 0.00 O ATOM 0 H GLU A 29 2.104 -2.806 -5.841 1.00 0.00 H new ATOM 0 HA GLU A 29 4.328 -4.084 -4.619 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.945 -4.282 -7.291 1.00 0.00 H new ATOM 0 HB3 GLU A 29 4.492 -5.074 -7.069 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.090 -5.836 -4.770 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.834 -5.813 -5.992 1.00 0.00 H new ATOM 457 N ASN A 30 5.083 -1.924 -7.036 1.00 0.00 N ATOM 458 CA ASN A 30 6.169 -1.041 -7.514 1.00 0.00 C ATOM 459 C ASN A 30 6.668 0.028 -6.506 1.00 0.00 C ATOM 460 O ASN A 30 7.624 0.752 -6.809 1.00 0.00 O ATOM 461 CB ASN A 30 5.737 -0.352 -8.819 1.00 0.00 C ATOM 462 CG ASN A 30 5.774 -1.281 -10.020 1.00 0.00 C ATOM 463 OD1 ASN A 30 6.738 -2.002 -10.256 1.00 0.00 O ATOM 464 ND2 ASN A 30 4.742 -1.276 -10.834 1.00 0.00 N ATOM 0 H ASN A 30 4.190 -1.762 -7.502 1.00 0.00 H new ATOM 0 HA ASN A 30 7.021 -1.704 -7.666 1.00 0.00 H new ATOM 0 HB2 ASN A 30 4.727 0.039 -8.700 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.389 0.501 -9.006 1.00 0.00 H new ATOM 0 HD21 ASN A 30 4.743 -1.872 -11.662 1.00 0.00 H new ATOM 0 HD22 ASN A 30 3.940 -0.676 -10.638 1.00 0.00 H new ATOM 471 N ASP A 31 6.071 0.091 -5.314 1.00 0.00 N ATOM 472 CA ASP A 31 6.558 0.903 -4.199 1.00 0.00 C ATOM 473 C ASP A 31 7.277 -0.023 -3.246 1.00 0.00 C ATOM 474 O ASP A 31 8.508 0.021 -3.231 1.00 0.00 O ATOM 475 CB ASP A 31 5.467 1.762 -3.541 1.00 0.00 C ATOM 476 CG ASP A 31 5.372 3.163 -4.190 1.00 0.00 C ATOM 477 OD1 ASP A 31 5.292 3.278 -5.438 1.00 0.00 O ATOM 478 OD2 ASP A 31 5.455 4.161 -3.434 1.00 0.00 O ATOM 0 H ASP A 31 5.222 -0.430 -5.094 1.00 0.00 H new ATOM 0 HA ASP A 31 7.258 1.654 -4.565 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.505 1.256 -3.625 1.00 0.00 H new ATOM 0 HB3 ASP A 31 5.679 1.868 -2.477 1.00 0.00 H new ATOM 483 N VAL A 32 6.608 -0.975 -2.571 1.00 0.00 N ATOM 484 CA VAL A 32 7.276 -1.932 -1.677 1.00 0.00 C ATOM 485 C VAL A 32 6.258 -3.039 -1.256 1.00 0.00 C ATOM 486 O VAL A 32 5.942 -3.922 -2.051 1.00 0.00 O ATOM 487 CB VAL A 32 7.781 -1.128 -0.453 1.00 0.00 C ATOM 488 CG1 VAL A 32 6.626 -0.308 0.205 1.00 0.00 C ATOM 489 CG2 VAL A 32 8.603 -1.992 0.513 1.00 0.00 C ATOM 0 H VAL A 32 5.597 -1.101 -2.630 1.00 0.00 H new ATOM 0 HA VAL A 32 8.116 -2.428 -2.163 1.00 0.00 H new ATOM 0 HB VAL A 32 8.493 -0.380 -0.803 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.014 0.245 1.061 1.00 0.00 H new ATOM 0 HG12 VAL A 32 6.216 0.392 -0.523 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.841 -0.987 0.537 1.00 0.00 H new ATOM 0 HG21 VAL A 32 8.934 -1.383 1.354 1.00 0.00 H new ATOM 0 HG22 VAL A 32 7.988 -2.814 0.880 1.00 0.00 H new ATOM 0 HG23 VAL A 32 9.472 -2.394 -0.008 1.00 0.00 H new ATOM 499 N THR A 33 5.706 -2.965 -0.034 1.00 0.00 N ATOM 500 CA THR A 33 4.733 -3.871 0.579 1.00 0.00 C ATOM 501 C THR A 33 3.538 -3.186 1.275 1.00 0.00 C ATOM 502 O THR A 33 2.408 -3.615 1.060 1.00 0.00 O ATOM 503 CB THR A 33 5.444 -4.623 1.723 1.00 0.00 C ATOM 504 OG1 THR A 33 6.232 -3.734 2.498 1.00 0.00 O ATOM 505 CG2 THR A 33 6.354 -5.752 1.229 1.00 0.00 C ATOM 0 H THR A 33 5.952 -2.205 0.600 1.00 0.00 H new ATOM 0 HA THR A 33 4.360 -4.482 -0.243 1.00 0.00 H new ATOM 0 HB THR A 33 4.646 -5.060 2.323 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.673 -4.231 3.219 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.824 -6.241 2.083 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.762 -6.480 0.675 1.00 0.00 H new ATOM 0 HG23 THR A 33 7.125 -5.340 0.578 1.00 0.00 H new ATOM 513 N TYR A 34 3.700 -2.200 2.166 1.00 0.00 N ATOM 514 CA TYR A 34 2.605 -1.626 2.977 1.00 0.00 C ATOM 515 C TYR A 34 3.150 -0.443 3.817 1.00 0.00 C ATOM 516 O TYR A 34 3.024 0.705 3.393 1.00 0.00 O ATOM 517 CB TYR A 34 1.815 -2.606 3.845 1.00 0.00 C ATOM 518 CG TYR A 34 0.803 -1.855 4.692 1.00 0.00 C ATOM 519 CD1 TYR A 34 -0.332 -1.260 4.112 1.00 0.00 C ATOM 520 CD2 TYR A 34 1.089 -1.620 6.043 1.00 0.00 C ATOM 521 CE1 TYR A 34 -1.206 -0.489 4.903 1.00 0.00 C ATOM 522 CE2 TYR A 34 0.223 -0.841 6.835 1.00 0.00 C ATOM 523 CZ TYR A 34 -0.931 -0.281 6.264 1.00 0.00 C ATOM 524 OH TYR A 34 -1.777 0.482 7.012 1.00 0.00 O ATOM 0 H TYR A 34 4.606 -1.769 2.351 1.00 0.00 H new ATOM 0 HA TYR A 34 1.864 -1.284 2.255 1.00 0.00 H new ATOM 0 HB2 TYR A 34 1.304 -3.333 3.213 1.00 0.00 H new ATOM 0 HB3 TYR A 34 2.495 -3.165 4.488 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.533 -1.394 3.059 1.00 0.00 H new ATOM 0 HD2 TYR A 34 1.982 -2.040 6.482 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -2.091 -0.056 4.461 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.446 -0.675 7.879 1.00 0.00 H new ATOM 0 HH TYR A 34 -1.447 0.528 7.934 1.00 0.00 H new ATOM 534 N GLU A 35 3.847 -0.684 4.943 1.00 0.00 N ATOM 535 CA GLU A 35 4.325 0.407 5.837 1.00 0.00 C ATOM 536 C GLU A 35 5.418 1.269 5.215 1.00 0.00 C ATOM 537 O GLU A 35 5.475 2.469 5.464 1.00 0.00 O ATOM 538 CB GLU A 35 4.851 -0.085 7.197 1.00 0.00 C ATOM 539 CG GLU A 35 3.738 -0.557 8.132 1.00 0.00 C ATOM 540 CD GLU A 35 4.168 -0.420 9.586 1.00 0.00 C ATOM 541 OE1 GLU A 35 3.942 0.663 10.175 1.00 0.00 O ATOM 542 OE2 GLU A 35 4.716 -1.396 10.143 1.00 0.00 O ATOM 0 H GLU A 35 4.095 -1.620 5.262 1.00 0.00 H new ATOM 0 HA GLU A 35 3.424 1.002 5.989 1.00 0.00 H new ATOM 0 HB2 GLU A 35 5.553 -0.903 7.035 1.00 0.00 H new ATOM 0 HB3 GLU A 35 5.406 0.720 7.679 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.835 0.029 7.957 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.490 -1.596 7.916 1.00 0.00 H new ATOM 549 N ARG A 36 6.259 0.680 4.368 1.00 0.00 N ATOM 550 CA ARG A 36 7.299 1.418 3.641 1.00 0.00 C ATOM 551 C ARG A 36 6.695 2.474 2.684 1.00 0.00 C ATOM 552 O ARG A 36 7.127 3.626 2.713 1.00 0.00 O ATOM 553 CB ARG A 36 8.214 0.416 2.910 1.00 0.00 C ATOM 554 CG ARG A 36 9.625 0.239 3.484 1.00 0.00 C ATOM 555 CD ARG A 36 10.661 0.923 2.580 1.00 0.00 C ATOM 556 NE ARG A 36 12.012 0.815 3.149 1.00 0.00 N ATOM 557 CZ ARG A 36 12.547 1.612 4.059 1.00 0.00 C ATOM 558 NH1 ARG A 36 11.909 2.647 4.537 1.00 0.00 N ATOM 559 NH2 ARG A 36 13.745 1.373 4.513 1.00 0.00 N ATOM 0 H ARG A 36 6.242 -0.319 4.164 1.00 0.00 H new ATOM 0 HA ARG A 36 7.902 1.980 4.354 1.00 0.00 H new ATOM 0 HB2 ARG A 36 7.722 -0.557 2.906 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.305 0.731 1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 36 9.672 0.663 4.487 1.00 0.00 H new ATOM 0 HG3 ARG A 36 9.857 -0.822 3.575 1.00 0.00 H new ATOM 0 HD2 ARG A 36 10.642 0.467 1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 36 10.400 1.973 2.452 1.00 0.00 H new ATOM 0 HE ARG A 36 12.594 0.050 2.808 1.00 0.00 H new ATOM 0 HH11 ARG A 36 10.967 2.862 4.209 1.00 0.00 H new ATOM 0 HH12 ARG A 36 12.352 3.240 5.238 1.00 0.00 H new ATOM 0 HH21 ARG A 36 14.271 0.571 4.167 1.00 0.00 H new ATOM 0 HH22 ARG A 36 14.157 1.988 5.215 1.00 0.00 H new ATOM 573 N TYR A 37 5.670 2.139 1.880 1.00 0.00 N ATOM 574 CA TYR A 37 5.045 3.114 0.973 1.00 0.00 C ATOM 575 C TYR A 37 4.188 4.107 1.747 1.00 0.00 C ATOM 576 O TYR A 37 4.192 5.284 1.407 1.00 0.00 O ATOM 577 CB TYR A 37 4.233 2.476 -0.169 1.00 0.00 C ATOM 578 CG TYR A 37 2.740 2.327 0.048 1.00 0.00 C ATOM 579 CD1 TYR A 37 1.876 3.426 -0.161 1.00 0.00 C ATOM 580 CD2 TYR A 37 2.211 1.102 0.485 1.00 0.00 C ATOM 581 CE1 TYR A 37 0.506 3.309 0.099 1.00 0.00 C ATOM 582 CE2 TYR A 37 0.840 0.996 0.774 1.00 0.00 C ATOM 583 CZ TYR A 37 -0.007 2.099 0.575 1.00 0.00 C ATOM 584 OH TYR A 37 -1.330 1.997 0.838 1.00 0.00 O ATOM 0 H TYR A 37 5.260 1.206 1.841 1.00 0.00 H new ATOM 0 HA TYR A 37 5.871 3.642 0.497 1.00 0.00 H new ATOM 0 HB2 TYR A 37 4.387 3.072 -1.068 1.00 0.00 H new ATOM 0 HB3 TYR A 37 4.647 1.487 -0.368 1.00 0.00 H new ATOM 0 HD1 TYR A 37 2.276 4.362 -0.524 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.856 0.243 0.599 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -0.152 4.149 -0.067 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.437 0.067 1.149 1.00 0.00 H new ATOM 0 HH TYR A 37 -1.833 2.013 -0.003 1.00 0.00 H new ATOM 594 N LEU A 38 3.513 3.671 2.817 1.00 0.00 N ATOM 595 CA LEU A 38 2.812 4.570 3.726 1.00 0.00 C ATOM 596 C LEU A 38 3.754 5.673 4.225 1.00 0.00 C ATOM 597 O LEU A 38 3.376 6.839 4.193 1.00 0.00 O ATOM 598 CB LEU A 38 2.208 3.746 4.882 1.00 0.00 C ATOM 599 CG LEU A 38 1.518 4.560 6.001 1.00 0.00 C ATOM 600 CD1 LEU A 38 0.512 3.675 6.738 1.00 0.00 C ATOM 601 CD2 LEU A 38 2.490 5.075 7.074 1.00 0.00 C ATOM 0 H LEU A 38 3.441 2.686 3.072 1.00 0.00 H new ATOM 0 HA LEU A 38 1.997 5.070 3.203 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.481 3.049 4.465 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.002 3.148 5.330 1.00 0.00 H new ATOM 0 HG LEU A 38 1.054 5.408 5.498 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.028 4.252 7.526 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.241 3.317 6.036 1.00 0.00 H new ATOM 0 HD13 LEU A 38 1.031 2.824 7.179 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.937 5.637 7.827 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.990 4.230 7.547 1.00 0.00 H new ATOM 0 HD23 LEU A 38 3.233 5.724 6.610 1.00 0.00 H new ATOM 613 N GLU A 39 4.987 5.340 4.633 1.00 0.00 N ATOM 614 CA GLU A 39 5.969 6.324 5.123 1.00 0.00 C ATOM 615 C GLU A 39 6.401 7.286 4.016 1.00 0.00 C ATOM 616 O GLU A 39 6.297 8.496 4.196 1.00 0.00 O ATOM 617 CB GLU A 39 7.181 5.612 5.761 1.00 0.00 C ATOM 618 CG GLU A 39 7.719 6.286 7.028 1.00 0.00 C ATOM 619 CD GLU A 39 8.968 7.117 6.764 1.00 0.00 C ATOM 620 OE1 GLU A 39 8.899 8.088 5.982 1.00 0.00 O ATOM 621 OE2 GLU A 39 10.020 6.807 7.368 1.00 0.00 O ATOM 0 H GLU A 39 5.334 4.381 4.633 1.00 0.00 H new ATOM 0 HA GLU A 39 5.487 6.924 5.895 1.00 0.00 H new ATOM 0 HB2 GLU A 39 6.899 4.587 6.002 1.00 0.00 H new ATOM 0 HB3 GLU A 39 7.983 5.557 5.025 1.00 0.00 H new ATOM 0 HG2 GLU A 39 6.945 6.925 7.452 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.945 5.523 7.773 1.00 0.00 H new ATOM 628 N ILE A 40 6.763 6.773 2.837 1.00 0.00 N ATOM 629 CA ILE A 40 7.195 7.581 1.677 1.00 0.00 C ATOM 630 C ILE A 40 6.099 8.568 1.204 1.00 0.00 C ATOM 631 O ILE A 40 6.354 9.768 1.078 1.00 0.00 O ATOM 632 CB ILE A 40 7.680 6.637 0.541 1.00 0.00 C ATOM 633 CG1 ILE A 40 8.942 5.839 0.970 1.00 0.00 C ATOM 634 CG2 ILE A 40 8.005 7.422 -0.746 1.00 0.00 C ATOM 635 CD1 ILE A 40 9.189 4.570 0.140 1.00 0.00 C ATOM 0 H ILE A 40 6.767 5.770 2.652 1.00 0.00 H new ATOM 0 HA ILE A 40 8.032 8.209 1.983 1.00 0.00 H new ATOM 0 HB ILE A 40 6.862 5.944 0.343 1.00 0.00 H new ATOM 0 HG12 ILE A 40 9.814 6.488 0.891 1.00 0.00 H new ATOM 0 HG13 ILE A 40 8.845 5.561 2.020 1.00 0.00 H new ATOM 0 HG21 ILE A 40 8.341 6.731 -1.519 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.112 7.944 -1.089 1.00 0.00 H new ATOM 0 HG23 ILE A 40 8.792 8.147 -0.541 1.00 0.00 H new ATOM 0 HD11 ILE A 40 10.087 4.069 0.500 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.335 3.899 0.238 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.320 4.840 -0.908 1.00 0.00 H new ATOM 647 N LEU A 41 4.872 8.085 0.985 1.00 0.00 N ATOM 648 CA LEU A 41 3.710 8.863 0.532 1.00 0.00 C ATOM 649 C LEU A 41 3.159 9.828 1.604 1.00 0.00 C ATOM 650 O LEU A 41 2.673 10.907 1.261 1.00 0.00 O ATOM 651 CB LEU A 41 2.594 7.884 0.103 1.00 0.00 C ATOM 652 CG LEU A 41 2.677 7.280 -1.318 1.00 0.00 C ATOM 653 CD1 LEU A 41 2.217 8.279 -2.380 1.00 0.00 C ATOM 654 CD2 LEU A 41 4.062 6.779 -1.727 1.00 0.00 C ATOM 0 H LEU A 41 4.650 7.099 1.124 1.00 0.00 H new ATOM 0 HA LEU A 41 4.042 9.482 -0.302 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.577 7.061 0.817 1.00 0.00 H new ATOM 0 HB3 LEU A 41 1.640 8.403 0.192 1.00 0.00 H new ATOM 0 HG LEU A 41 2.013 6.417 -1.266 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.289 7.820 -3.366 1.00 0.00 H new ATOM 0 HD12 LEU A 41 1.183 8.565 -2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 41 2.851 9.165 -2.345 1.00 0.00 H new ATOM 0 HD21 LEU A 41 4.018 6.374 -2.738 1.00 0.00 H new ATOM 0 HD22 LEU A 41 4.771 7.606 -1.698 1.00 0.00 H new ATOM 0 HD23 LEU A 41 4.385 5.999 -1.037 1.00 0.00 H new ATOM 666 N LYS A 42 3.238 9.475 2.892 1.00 0.00 N ATOM 667 CA LYS A 42 2.863 10.367 3.999 1.00 0.00 C ATOM 668 C LYS A 42 3.892 11.501 4.183 1.00 0.00 C ATOM 669 O LYS A 42 3.506 12.640 4.455 1.00 0.00 O ATOM 670 CB LYS A 42 2.729 9.553 5.297 1.00 0.00 C ATOM 671 CG LYS A 42 2.184 10.359 6.487 1.00 0.00 C ATOM 672 CD LYS A 42 2.516 9.659 7.812 1.00 0.00 C ATOM 673 CE LYS A 42 1.941 10.469 8.982 1.00 0.00 C ATOM 674 NZ LYS A 42 2.638 10.181 10.253 1.00 0.00 N ATOM 0 H LYS A 42 3.565 8.559 3.199 1.00 0.00 H new ATOM 0 HA LYS A 42 1.905 10.827 3.758 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.071 8.704 5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.706 9.148 5.562 1.00 0.00 H new ATOM 0 HG2 LYS A 42 2.613 11.361 6.481 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.104 10.474 6.391 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.101 8.651 7.816 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.596 9.560 7.922 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.020 11.533 8.759 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.880 10.244 9.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.218 10.749 11.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.542 9.171 10.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.646 10.420 10.158 1.00 0.00 H new