USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 363 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 ARG N :NH3+ -133:sc= 0.0239 (180deg=-0.449) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.19 USER MOD Single : A 14 SER OG : rot -90:sc= 1.04 USER MOD Single : A 21 CYS SG : rot 59:sc= 0.0399 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -0.758 K(o=-0.76,f=-2.2!) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD Single : A 42 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.0565) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 26.274 10.773 29.089 1.00 0.00 N ATOM 2 CA ARG A 1 26.907 10.138 27.898 1.00 0.00 C ATOM 3 C ARG A 1 27.703 11.186 27.127 1.00 0.00 C ATOM 4 O ARG A 1 27.597 12.383 27.395 1.00 0.00 O ATOM 5 CB ARG A 1 25.820 9.543 27.001 1.00 0.00 C ATOM 6 CG ARG A 1 25.081 8.437 27.756 1.00 0.00 C ATOM 7 CD ARG A 1 24.063 7.775 26.827 1.00 0.00 C ATOM 8 NE ARG A 1 23.214 6.849 27.582 1.00 0.00 N ATOM 9 CZ ARG A 1 23.531 5.564 27.799 1.00 0.00 C ATOM 10 NH1 ARG A 1 24.639 5.030 27.345 1.00 0.00 N ATOM 11 NH2 ARG A 1 22.708 4.819 28.485 1.00 0.00 N ATOM 0 H1 ARG A 1 26.438 10.179 29.927 1.00 0.00 H new ATOM 0 H2 ARG A 1 26.691 11.713 29.244 1.00 0.00 H new ATOM 0 H3 ARG A 1 25.251 10.870 28.928 1.00 0.00 H new ATOM 0 HA ARG A 1 27.580 9.343 28.220 1.00 0.00 H new ATOM 0 HB2 ARG A 1 25.119 10.321 26.697 1.00 0.00 H new ATOM 0 HB3 ARG A 1 26.265 9.141 26.091 1.00 0.00 H new ATOM 0 HG2 ARG A 1 25.791 7.695 28.122 1.00 0.00 H new ATOM 0 HG3 ARG A 1 24.576 8.853 28.628 1.00 0.00 H new ATOM 0 HD2 ARG A 1 23.447 8.537 26.349 1.00 0.00 H new ATOM 0 HD3 ARG A 1 24.581 7.239 26.032 1.00 0.00 H new ATOM 0 HE ARG A 1 22.335 7.201 27.963 1.00 0.00 H new ATOM 0 HH11 ARG A 1 25.295 5.596 26.806 1.00 0.00 H new ATOM 0 HH12 ARG A 1 24.846 4.049 27.531 1.00 0.00 H new ATOM 0 HH21 ARG A 1 21.841 5.216 28.846 1.00 0.00 H new ATOM 0 HH22 ARG A 1 22.932 3.839 28.660 1.00 0.00 H new ATOM 25 N SER A 2 28.507 10.723 26.177 1.00 0.00 N ATOM 26 CA SER A 2 29.316 11.625 25.359 1.00 0.00 C ATOM 27 C SER A 2 28.464 12.666 24.625 1.00 0.00 C ATOM 28 O SER A 2 28.962 13.734 24.274 1.00 0.00 O ATOM 29 CB SER A 2 30.115 10.817 24.337 1.00 0.00 C ATOM 30 OG SER A 2 30.900 9.847 25.019 1.00 0.00 O ATOM 0 H SER A 2 28.617 9.734 25.953 1.00 0.00 H new ATOM 0 HA SER A 2 29.987 12.159 26.032 1.00 0.00 H new ATOM 0 HB2 SER A 2 29.440 10.328 23.635 1.00 0.00 H new ATOM 0 HB3 SER A 2 30.757 11.478 23.755 1.00 0.00 H new ATOM 0 HG SER A 2 31.413 9.325 24.368 1.00 0.00 H new ATOM 36 N LEU A 3 27.198 12.346 24.362 1.00 0.00 N ATOM 37 CA LEU A 3 26.314 13.264 23.642 1.00 0.00 C ATOM 38 C LEU A 3 26.188 14.623 24.340 1.00 0.00 C ATOM 39 O LEU A 3 25.873 15.621 23.693 1.00 0.00 O ATOM 40 CB LEU A 3 24.922 12.639 23.504 1.00 0.00 C ATOM 41 CG LEU A 3 25.016 11.286 22.791 1.00 0.00 C ATOM 42 CD1 LEU A 3 23.630 10.641 22.742 1.00 0.00 C ATOM 43 CD2 LEU A 3 25.525 11.487 21.361 1.00 0.00 C ATOM 0 H LEU A 3 26.763 11.465 24.634 1.00 0.00 H new ATOM 0 HA LEU A 3 26.757 13.434 22.661 1.00 0.00 H new ATOM 0 HB2 LEU A 3 24.475 12.508 24.490 1.00 0.00 H new ATOM 0 HB3 LEU A 3 24.269 13.308 22.944 1.00 0.00 H new ATOM 0 HG LEU A 3 25.706 10.642 23.335 1.00 0.00 H new ATOM 0 HD11 LEU A 3 23.694 9.678 22.235 1.00 0.00 H new ATOM 0 HD12 LEU A 3 23.262 10.493 23.757 1.00 0.00 H new ATOM 0 HD13 LEU A 3 22.945 11.292 22.199 1.00 0.00 H new ATOM 0 HD21 LEU A 3 25.590 10.522 20.859 1.00 0.00 H new ATOM 0 HD22 LEU A 3 24.836 12.133 20.817 1.00 0.00 H new ATOM 0 HD23 LEU A 3 26.512 11.949 21.388 1.00 0.00 H new ATOM 55 N LEU A 4 26.400 14.661 25.653 1.00 0.00 N ATOM 56 CA LEU A 4 26.283 15.911 26.407 1.00 0.00 C ATOM 57 C LEU A 4 27.222 17.002 25.876 1.00 0.00 C ATOM 58 O LEU A 4 26.937 18.192 26.009 1.00 0.00 O ATOM 59 CB LEU A 4 26.595 15.644 27.881 1.00 0.00 C ATOM 60 CG LEU A 4 26.299 16.895 28.713 1.00 0.00 C ATOM 61 CD1 LEU A 4 24.788 17.129 28.762 1.00 0.00 C ATOM 62 CD2 LEU A 4 26.827 16.694 30.135 1.00 0.00 C ATOM 0 H LEU A 4 26.652 13.848 26.216 1.00 0.00 H new ATOM 0 HA LEU A 4 25.261 16.272 26.290 1.00 0.00 H new ATOM 0 HB2 LEU A 4 25.997 14.807 28.242 1.00 0.00 H new ATOM 0 HB3 LEU A 4 27.641 15.361 27.994 1.00 0.00 H new ATOM 0 HG LEU A 4 26.787 17.758 28.259 1.00 0.00 H new ATOM 0 HD11 LEU A 4 24.577 18.019 29.354 1.00 0.00 H new ATOM 0 HD12 LEU A 4 24.408 17.268 27.750 1.00 0.00 H new ATOM 0 HD13 LEU A 4 24.301 16.267 29.217 1.00 0.00 H new ATOM 0 HD21 LEU A 4 26.618 17.583 30.730 1.00 0.00 H new ATOM 0 HD22 LEU A 4 26.337 15.832 30.587 1.00 0.00 H new ATOM 0 HD23 LEU A 4 27.903 16.524 30.103 1.00 0.00 H new ATOM 74 N GLU A 5 28.329 16.592 25.263 1.00 0.00 N ATOM 75 CA GLU A 5 29.337 17.533 24.772 1.00 0.00 C ATOM 76 C GLU A 5 28.853 18.341 23.561 1.00 0.00 C ATOM 77 O GLU A 5 29.377 19.421 23.287 1.00 0.00 O ATOM 78 CB GLU A 5 30.605 16.761 24.403 1.00 0.00 C ATOM 79 CG GLU A 5 31.751 17.738 24.105 1.00 0.00 C ATOM 80 CD GLU A 5 33.023 17.009 23.658 1.00 0.00 C ATOM 81 OE1 GLU A 5 33.012 15.791 23.552 1.00 0.00 O ATOM 82 OE2 GLU A 5 34.007 17.692 23.426 1.00 0.00 O ATOM 0 H GLU A 5 28.553 15.612 25.093 1.00 0.00 H new ATOM 0 HA GLU A 5 29.538 18.247 25.571 1.00 0.00 H new ATOM 0 HB2 GLU A 5 30.886 16.097 25.220 1.00 0.00 H new ATOM 0 HB3 GLU A 5 30.417 16.133 23.532 1.00 0.00 H new ATOM 0 HG2 GLU A 5 31.440 18.436 23.327 1.00 0.00 H new ATOM 0 HG3 GLU A 5 31.965 18.329 24.996 1.00 0.00 H new ATOM 89 N GLY A 6 27.840 17.846 22.851 1.00 0.00 N ATOM 90 CA GLY A 6 27.360 18.510 21.636 1.00 0.00 C ATOM 91 C GLY A 6 27.657 17.719 20.353 1.00 0.00 C ATOM 92 O GLY A 6 27.317 18.170 19.260 1.00 0.00 O ATOM 0 H GLY A 6 27.337 16.992 23.093 1.00 0.00 H new ATOM 0 HA2 GLY A 6 26.284 18.667 21.717 1.00 0.00 H new ATOM 0 HA3 GLY A 6 27.821 19.495 21.562 1.00 0.00 H new ATOM 96 N GLU A 7 28.285 16.548 20.472 1.00 0.00 N ATOM 97 CA GLU A 7 28.556 15.701 19.315 1.00 0.00 C ATOM 98 C GLU A 7 27.260 15.392 18.570 1.00 0.00 C ATOM 99 O GLU A 7 26.194 15.288 19.178 1.00 0.00 O ATOM 100 CB GLU A 7 29.216 14.398 19.770 1.00 0.00 C ATOM 101 CG GLU A 7 29.691 13.600 18.548 1.00 0.00 C ATOM 102 CD GLU A 7 30.289 12.246 18.944 1.00 0.00 C ATOM 103 OE1 GLU A 7 30.306 11.919 20.122 1.00 0.00 O ATOM 104 OE2 GLU A 7 30.728 11.545 18.047 1.00 0.00 O ATOM 0 H GLU A 7 28.614 16.167 21.359 1.00 0.00 H new ATOM 0 HA GLU A 7 29.230 16.230 18.642 1.00 0.00 H new ATOM 0 HB2 GLU A 7 30.061 14.617 20.423 1.00 0.00 H new ATOM 0 HB3 GLU A 7 28.509 13.805 20.350 1.00 0.00 H new ATOM 0 HG2 GLU A 7 28.852 13.442 17.870 1.00 0.00 H new ATOM 0 HG3 GLU A 7 30.436 14.180 18.003 1.00 0.00 H new ATOM 111 N ILE A 8 27.354 15.245 17.250 1.00 0.00 N ATOM 112 CA ILE A 8 26.168 15.034 16.423 1.00 0.00 C ATOM 113 C ILE A 8 25.361 13.832 16.927 1.00 0.00 C ATOM 114 O ILE A 8 25.946 12.866 17.418 1.00 0.00 O ATOM 115 CB ILE A 8 26.581 14.800 14.967 1.00 0.00 C ATOM 116 CG1 ILE A 8 27.518 13.591 14.886 1.00 0.00 C ATOM 117 CG2 ILE A 8 27.300 16.040 14.434 1.00 0.00 C ATOM 118 CD1 ILE A 8 27.813 13.267 13.420 1.00 0.00 C ATOM 0 H ILE A 8 28.233 15.268 16.733 1.00 0.00 H new ATOM 0 HA ILE A 8 25.544 15.925 16.486 1.00 0.00 H new ATOM 0 HB ILE A 8 25.692 14.609 14.366 1.00 0.00 H new ATOM 0 HG12 ILE A 8 28.447 13.802 15.416 1.00 0.00 H new ATOM 0 HG13 ILE A 8 27.061 12.730 15.374 1.00 0.00 H new ATOM 0 HG21 ILE A 8 27.594 15.873 13.398 1.00 0.00 H new ATOM 0 HG22 ILE A 8 26.632 16.899 14.488 1.00 0.00 H new ATOM 0 HG23 ILE A 8 28.188 16.233 15.036 1.00 0.00 H new ATOM 0 HD11 ILE A 8 28.480 12.407 13.365 1.00 0.00 H new ATOM 0 HD12 ILE A 8 26.881 13.038 12.903 1.00 0.00 H new ATOM 0 HD13 ILE A 8 28.289 14.126 12.946 1.00 0.00 H new ATOM 130 N PRO A 9 24.049 13.861 16.822 1.00 0.00 N ATOM 131 CA PRO A 9 23.196 12.815 17.466 1.00 0.00 C ATOM 132 C PRO A 9 23.552 11.398 17.022 1.00 0.00 C ATOM 133 O PRO A 9 23.298 10.438 17.750 1.00 0.00 O ATOM 134 CB PRO A 9 21.760 13.178 17.060 1.00 0.00 C ATOM 135 CG PRO A 9 21.890 14.092 15.890 1.00 0.00 C ATOM 136 CD PRO A 9 23.220 14.820 16.065 1.00 0.00 C ATOM 0 HA PRO A 9 23.340 12.806 18.546 1.00 0.00 H new ATOM 0 HB2 PRO A 9 21.190 12.286 16.799 1.00 0.00 H new ATOM 0 HB3 PRO A 9 21.232 13.665 17.880 1.00 0.00 H new ATOM 0 HG2 PRO A 9 21.873 13.532 14.955 1.00 0.00 H new ATOM 0 HG3 PRO A 9 21.061 14.799 15.854 1.00 0.00 H new ATOM 0 HD2 PRO A 9 23.671 15.067 15.104 1.00 0.00 H new ATOM 0 HD3 PRO A 9 23.095 15.757 16.608 1.00 0.00 H new ATOM 144 N PHE A 10 24.140 11.262 15.833 1.00 0.00 N ATOM 145 CA PHE A 10 24.498 9.940 15.324 1.00 0.00 C ATOM 146 C PHE A 10 25.425 9.224 16.314 1.00 0.00 C ATOM 147 O PHE A 10 26.269 9.884 16.925 1.00 0.00 O ATOM 148 CB PHE A 10 25.200 10.082 13.972 1.00 0.00 C ATOM 149 CG PHE A 10 24.307 10.645 12.892 1.00 0.00 C ATOM 150 CD1 PHE A 10 23.404 9.809 12.226 1.00 0.00 C ATOM 151 CD2 PHE A 10 24.381 12.003 12.561 1.00 0.00 C ATOM 152 CE1 PHE A 10 22.573 10.332 11.227 1.00 0.00 C ATOM 153 CE2 PHE A 10 23.550 12.525 11.562 1.00 0.00 C ATOM 154 CZ PHE A 10 22.647 11.690 10.895 1.00 0.00 C ATOM 0 H PHE A 10 24.375 12.038 15.214 1.00 0.00 H new ATOM 0 HA PHE A 10 23.589 9.351 15.202 1.00 0.00 H new ATOM 0 HB2 PHE A 10 26.070 10.728 14.088 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.568 9.106 13.657 1.00 0.00 H new ATOM 0 HD1 PHE A 10 23.348 8.761 12.482 1.00 0.00 H new ATOM 0 HD2 PHE A 10 25.078 12.648 13.076 1.00 0.00 H new ATOM 0 HE1 PHE A 10 21.875 9.688 10.713 1.00 0.00 H new ATOM 0 HE2 PHE A 10 23.606 13.573 11.306 1.00 0.00 H new ATOM 0 HZ PHE A 10 22.007 12.093 10.124 1.00 0.00 H new ATOM 164 N PRO A 11 25.311 7.922 16.497 1.00 0.00 N ATOM 165 CA PRO A 11 26.206 7.192 17.451 1.00 0.00 C ATOM 166 C PRO A 11 27.686 7.335 17.071 1.00 0.00 C ATOM 167 O PRO A 11 28.012 7.291 15.878 1.00 0.00 O ATOM 168 CB PRO A 11 25.764 5.726 17.357 1.00 0.00 C ATOM 169 CG PRO A 11 24.412 5.747 16.731 1.00 0.00 C ATOM 170 CD PRO A 11 24.364 6.993 15.852 1.00 0.00 C ATOM 0 HA PRO A 11 26.122 7.593 18.461 1.00 0.00 H new ATOM 0 HB2 PRO A 11 26.464 5.145 16.756 1.00 0.00 H new ATOM 0 HB3 PRO A 11 25.731 5.264 18.344 1.00 0.00 H new ATOM 0 HG2 PRO A 11 24.244 4.847 16.139 1.00 0.00 H new ATOM 0 HG3 PRO A 11 23.632 5.778 17.492 1.00 0.00 H new ATOM 0 HD2 PRO A 11 24.660 6.770 14.827 1.00 0.00 H new ATOM 0 HD3 PRO A 11 23.359 7.413 15.810 1.00 0.00 H new ATOM 178 N PRO A 12 28.597 7.459 18.020 1.00 0.00 N ATOM 179 CA PRO A 12 30.053 7.399 17.681 1.00 0.00 C ATOM 180 C PRO A 12 30.401 6.079 16.990 1.00 0.00 C ATOM 181 O PRO A 12 31.270 6.031 16.118 1.00 0.00 O ATOM 182 CB PRO A 12 30.772 7.523 19.029 1.00 0.00 C ATOM 183 CG PRO A 12 29.773 8.109 19.967 1.00 0.00 C ATOM 184 CD PRO A 12 28.397 7.671 19.465 1.00 0.00 C ATOM 0 HA PRO A 12 30.347 8.186 16.987 1.00 0.00 H new ATOM 0 HB2 PRO A 12 31.115 6.550 19.381 1.00 0.00 H new ATOM 0 HB3 PRO A 12 31.652 8.161 18.946 1.00 0.00 H new ATOM 0 HG2 PRO A 12 29.944 7.758 20.985 1.00 0.00 H new ATOM 0 HG3 PRO A 12 29.851 9.196 19.987 1.00 0.00 H new ATOM 0 HD2 PRO A 12 28.063 6.759 19.960 1.00 0.00 H new ATOM 0 HD3 PRO A 12 27.641 8.433 19.656 1.00 0.00 H new ATOM 192 N THR A 13 29.691 5.009 17.356 1.00 0.00 N ATOM 193 CA THR A 13 29.884 3.727 16.691 1.00 0.00 C ATOM 194 C THR A 13 29.581 3.825 15.197 1.00 0.00 C ATOM 195 O THR A 13 30.228 3.154 14.390 1.00 0.00 O ATOM 196 CB THR A 13 28.978 2.670 17.328 1.00 0.00 C ATOM 197 OG1 THR A 13 27.621 3.052 17.163 1.00 0.00 O ATOM 198 CG2 THR A 13 29.302 2.547 18.818 1.00 0.00 C ATOM 0 H THR A 13 28.990 5.007 18.097 1.00 0.00 H new ATOM 0 HA THR A 13 30.929 3.440 16.811 1.00 0.00 H new ATOM 0 HB THR A 13 29.145 1.707 16.844 1.00 0.00 H new ATOM 0 HG1 THR A 13 27.039 2.376 17.569 1.00 0.00 H new ATOM 0 HG21 THR A 13 28.656 1.794 19.270 1.00 0.00 H new ATOM 0 HG22 THR A 13 30.344 2.252 18.941 1.00 0.00 H new ATOM 0 HG23 THR A 13 29.137 3.507 19.307 1.00 0.00 H new ATOM 206 N SER A 14 28.622 4.675 14.817 1.00 0.00 N ATOM 207 CA SER A 14 28.342 4.865 13.396 1.00 0.00 C ATOM 208 C SER A 14 29.576 5.414 12.685 1.00 0.00 C ATOM 209 O SER A 14 29.910 4.991 11.574 1.00 0.00 O ATOM 210 CB SER A 14 27.165 5.826 13.207 1.00 0.00 C ATOM 211 OG SER A 14 27.604 7.162 13.417 1.00 0.00 O ATOM 0 H SER A 14 28.044 5.225 15.452 1.00 0.00 H new ATOM 0 HA SER A 14 28.081 3.899 12.964 1.00 0.00 H new ATOM 0 HB2 SER A 14 26.754 5.721 12.203 1.00 0.00 H new ATOM 0 HB3 SER A 14 26.366 5.581 13.906 1.00 0.00 H new ATOM 0 HG SER A 14 27.499 7.396 14.363 1.00 0.00 H new ATOM 217 N ILE A 15 30.284 6.331 13.349 1.00 0.00 N ATOM 218 CA ILE A 15 31.536 6.834 12.787 1.00 0.00 C ATOM 219 C ILE A 15 32.531 5.689 12.584 1.00 0.00 C ATOM 220 O ILE A 15 33.282 5.676 11.604 1.00 0.00 O ATOM 221 CB ILE A 15 32.136 7.900 13.716 1.00 0.00 C ATOM 222 CG1 ILE A 15 31.124 9.033 13.913 1.00 0.00 C ATOM 223 CG2 ILE A 15 33.412 8.478 13.097 1.00 0.00 C ATOM 224 CD1 ILE A 15 31.641 10.003 14.976 1.00 0.00 C ATOM 0 H ILE A 15 30.021 6.730 14.250 1.00 0.00 H new ATOM 0 HA ILE A 15 31.327 7.285 11.817 1.00 0.00 H new ATOM 0 HB ILE A 15 32.373 7.439 14.675 1.00 0.00 H new ATOM 0 HG12 ILE A 15 30.965 9.560 12.972 1.00 0.00 H new ATOM 0 HG13 ILE A 15 30.160 8.625 14.217 1.00 0.00 H new ATOM 0 HG21 ILE A 15 33.830 9.233 13.763 1.00 0.00 H new ATOM 0 HG22 ILE A 15 34.140 7.680 12.951 1.00 0.00 H new ATOM 0 HG23 ILE A 15 33.176 8.933 12.135 1.00 0.00 H new ATOM 0 HD11 ILE A 15 30.920 10.809 15.115 1.00 0.00 H new ATOM 0 HD12 ILE A 15 31.778 9.472 15.918 1.00 0.00 H new ATOM 0 HD13 ILE A 15 32.595 10.421 14.654 1.00 0.00 H new ATOM 236 N LEU A 16 32.515 4.705 13.487 1.00 0.00 N ATOM 237 CA LEU A 16 33.366 3.530 13.306 1.00 0.00 C ATOM 238 C LEU A 16 33.020 2.801 12.010 1.00 0.00 C ATOM 239 O LEU A 16 33.903 2.269 11.333 1.00 0.00 O ATOM 240 CB LEU A 16 33.231 2.569 14.487 1.00 0.00 C ATOM 241 CG LEU A 16 34.314 1.492 14.387 1.00 0.00 C ATOM 242 CD1 LEU A 16 35.676 2.104 14.719 1.00 0.00 C ATOM 243 CD2 LEU A 16 34.006 0.368 15.378 1.00 0.00 C ATOM 0 H LEU A 16 31.938 4.697 14.328 1.00 0.00 H new ATOM 0 HA LEU A 16 34.398 3.878 13.251 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.328 3.113 15.427 1.00 0.00 H new ATOM 0 HB3 LEU A 16 32.243 2.109 14.486 1.00 0.00 H new ATOM 0 HG LEU A 16 34.334 1.090 13.374 1.00 0.00 H new ATOM 0 HD11 LEU A 16 36.447 1.337 14.648 1.00 0.00 H new ATOM 0 HD12 LEU A 16 35.896 2.906 14.014 1.00 0.00 H new ATOM 0 HD13 LEU A 16 35.657 2.506 15.732 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.776 -0.400 15.308 1.00 0.00 H new ATOM 0 HD22 LEU A 16 33.986 0.771 16.391 1.00 0.00 H new ATOM 0 HD23 LEU A 16 33.036 -0.069 15.142 1.00 0.00 H new ATOM 255 N LEU A 17 31.736 2.799 11.643 1.00 0.00 N ATOM 256 CA LEU A 17 31.341 2.199 10.370 1.00 0.00 C ATOM 257 C LEU A 17 32.038 2.897 9.203 1.00 0.00 C ATOM 258 O LEU A 17 32.410 2.252 8.219 1.00 0.00 O ATOM 259 CB LEU A 17 29.824 2.285 10.185 1.00 0.00 C ATOM 260 CG LEU A 17 29.415 1.471 8.957 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.543 -0.022 9.267 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.964 1.793 8.592 1.00 0.00 C ATOM 0 H LEU A 17 30.973 3.194 12.192 1.00 0.00 H new ATOM 0 HA LEU A 17 31.641 1.151 10.386 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.316 1.906 11.072 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.520 3.325 10.064 1.00 0.00 H new ATOM 0 HG LEU A 17 30.066 1.725 8.120 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.251 -0.602 8.391 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.576 -0.252 9.527 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.893 -0.277 10.104 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.672 1.213 7.717 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.313 1.539 9.429 1.00 0.00 H new ATOM 0 HD23 LEU A 17 27.872 2.856 8.370 1.00 0.00 H new ATOM 274 N LEU A 18 32.246 4.211 9.324 1.00 0.00 N ATOM 275 CA LEU A 18 33.004 4.928 8.302 1.00 0.00 C ATOM 276 C LEU A 18 34.421 4.371 8.181 1.00 0.00 C ATOM 277 O LEU A 18 34.970 4.282 7.079 1.00 0.00 O ATOM 278 CB LEU A 18 33.069 6.420 8.636 1.00 0.00 C ATOM 279 CG LEU A 18 33.699 7.178 7.467 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.722 7.204 6.290 1.00 0.00 C ATOM 281 CD2 LEU A 18 34.012 8.612 7.901 1.00 0.00 C ATOM 0 H LEU A 18 31.910 4.785 10.098 1.00 0.00 H new ATOM 0 HA LEU A 18 32.492 4.792 7.350 1.00 0.00 H new ATOM 0 HB2 LEU A 18 32.068 6.803 8.834 1.00 0.00 H new ATOM 0 HB3 LEU A 18 33.655 6.575 9.542 1.00 0.00 H new ATOM 0 HG LEU A 18 34.620 6.679 7.164 1.00 0.00 H new ATOM 0 HD11 LEU A 18 33.171 7.744 5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.497 6.183 5.982 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.801 7.703 6.592 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.461 9.154 7.069 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.091 9.110 8.203 1.00 0.00 H new ATOM 0 HD23 LEU A 18 34.707 8.595 8.740 1.00 0.00 H new ATOM 293 N LEU A 19 35.002 3.960 9.310 1.00 0.00 N ATOM 294 CA LEU A 19 36.299 3.285 9.263 1.00 0.00 C ATOM 295 C LEU A 19 36.220 2.002 8.434 1.00 0.00 C ATOM 296 O LEU A 19 37.164 1.646 7.725 1.00 0.00 O ATOM 297 CB LEU A 19 36.788 2.952 10.676 1.00 0.00 C ATOM 298 CG LEU A 19 38.243 2.482 10.616 1.00 0.00 C ATOM 299 CD1 LEU A 19 39.159 3.681 10.363 1.00 0.00 C ATOM 300 CD2 LEU A 19 38.620 1.824 11.945 1.00 0.00 C ATOM 0 H LEU A 19 34.608 4.078 10.243 1.00 0.00 H new ATOM 0 HA LEU A 19 37.007 3.966 8.791 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.704 3.829 11.317 1.00 0.00 H new ATOM 0 HB3 LEU A 19 36.162 2.175 11.115 1.00 0.00 H new ATOM 0 HG LEU A 19 38.358 1.761 9.806 1.00 0.00 H new ATOM 0 HD11 LEU A 19 40.195 3.345 10.321 1.00 0.00 H new ATOM 0 HD12 LEU A 19 38.891 4.150 9.417 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.045 4.403 11.171 1.00 0.00 H new ATOM 0 HD21 LEU A 19 39.656 1.489 11.904 1.00 0.00 H new ATOM 0 HD22 LEU A 19 38.504 2.545 12.754 1.00 0.00 H new ATOM 0 HD23 LEU A 19 37.969 0.969 12.125 1.00 0.00 H new ATOM 312 N ALA A 20 35.069 1.332 8.485 1.00 0.00 N ATOM 313 CA ALA A 20 34.856 0.150 7.655 1.00 0.00 C ATOM 314 C ALA A 20 34.939 0.503 6.173 1.00 0.00 C ATOM 315 O ALA A 20 35.485 -0.258 5.370 1.00 0.00 O ATOM 316 CB ALA A 20 33.485 -0.457 7.959 1.00 0.00 C ATOM 0 H ALA A 20 34.282 1.583 9.083 1.00 0.00 H new ATOM 0 HA ALA A 20 35.638 -0.574 7.884 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.331 -1.339 7.337 1.00 0.00 H new ATOM 0 HB2 ALA A 20 33.438 -0.742 9.010 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.707 0.277 7.747 1.00 0.00 H new ATOM 322 N CYS A 21 34.420 1.676 5.814 1.00 0.00 N ATOM 323 CA CYS A 21 34.505 2.125 4.429 1.00 0.00 C ATOM 324 C CYS A 21 35.964 2.256 4.000 1.00 0.00 C ATOM 325 O CYS A 21 36.326 1.907 2.873 1.00 0.00 O ATOM 326 CB CYS A 21 33.801 3.473 4.272 1.00 0.00 C ATOM 327 SG CYS A 21 32.080 3.320 4.813 1.00 0.00 S ATOM 0 H CYS A 21 33.946 2.319 6.448 1.00 0.00 H new ATOM 0 HA CYS A 21 34.015 1.386 3.795 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.313 4.234 4.862 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.839 3.797 3.232 1.00 0.00 H new ATOM 0 HG CYS A 21 32.048 2.930 6.053 1.00 0.00 H new ATOM 333 N ILE A 22 36.810 2.749 4.905 1.00 0.00 N ATOM 334 CA ILE A 22 38.236 2.826 4.603 1.00 0.00 C ATOM 335 C ILE A 22 38.804 1.433 4.320 1.00 0.00 C ATOM 336 O ILE A 22 39.677 1.276 3.462 1.00 0.00 O ATOM 337 CB ILE A 22 38.987 3.490 5.766 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.404 4.889 6.007 1.00 0.00 C ATOM 339 CG2 ILE A 22 40.474 3.624 5.422 1.00 0.00 C ATOM 340 CD1 ILE A 22 38.998 5.526 7.273 1.00 0.00 C ATOM 0 H ILE A 22 36.542 3.092 5.828 1.00 0.00 H new ATOM 0 HA ILE A 22 38.370 3.434 3.709 1.00 0.00 H new ATOM 0 HB ILE A 22 38.877 2.876 6.660 1.00 0.00 H new ATOM 0 HG12 ILE A 22 38.609 5.525 5.146 1.00 0.00 H new ATOM 0 HG13 ILE A 22 37.320 4.823 6.104 1.00 0.00 H new ATOM 0 HG21 ILE A 22 40.999 4.096 6.253 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.896 2.635 5.241 1.00 0.00 H new ATOM 0 HG23 ILE A 22 40.587 4.236 4.527 1.00 0.00 H new ATOM 0 HD11 ILE A 22 38.567 6.516 7.419 1.00 0.00 H new ATOM 0 HD12 ILE A 22 38.770 4.901 8.136 1.00 0.00 H new ATOM 0 HD13 ILE A 22 40.079 5.614 7.163 1.00 0.00 H new ATOM 352 N PHE A 23 38.293 0.414 5.017 1.00 0.00 N ATOM 353 CA PHE A 23 38.744 -0.950 4.747 1.00 0.00 C ATOM 354 C PHE A 23 38.459 -1.349 3.301 1.00 0.00 C ATOM 355 O PHE A 23 39.268 -2.033 2.667 1.00 0.00 O ATOM 356 CB PHE A 23 38.061 -1.938 5.695 1.00 0.00 C ATOM 357 CG PHE A 23 38.631 -3.335 5.616 1.00 0.00 C ATOM 358 CD1 PHE A 23 38.094 -4.260 4.713 1.00 0.00 C ATOM 359 CD2 PHE A 23 39.696 -3.705 6.447 1.00 0.00 C ATOM 360 CE1 PHE A 23 38.622 -5.555 4.641 1.00 0.00 C ATOM 361 CE2 PHE A 23 40.223 -4.999 6.375 1.00 0.00 C ATOM 362 CZ PHE A 23 39.686 -5.925 5.472 1.00 0.00 C ATOM 0 H PHE A 23 37.589 0.503 5.750 1.00 0.00 H new ATOM 0 HA PHE A 23 39.821 -0.980 4.910 1.00 0.00 H new ATOM 0 HB2 PHE A 23 38.154 -1.573 6.718 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.996 -1.974 5.465 1.00 0.00 H new ATOM 0 HD1 PHE A 23 37.273 -3.975 4.072 1.00 0.00 H new ATOM 0 HD2 PHE A 23 40.110 -2.991 7.144 1.00 0.00 H new ATOM 0 HE1 PHE A 23 38.208 -6.269 3.944 1.00 0.00 H new ATOM 0 HE2 PHE A 23 41.044 -5.284 7.016 1.00 0.00 H new ATOM 0 HZ PHE A 23 40.093 -6.924 5.417 1.00 0.00 H new ATOM 372 N LEU A 24 37.322 -0.895 2.763 1.00 0.00 N ATOM 373 CA LEU A 24 37.031 -1.149 1.353 1.00 0.00 C ATOM 374 C LEU A 24 38.088 -0.522 0.448 1.00 0.00 C ATOM 375 O LEU A 24 38.434 -1.094 -0.589 1.00 0.00 O ATOM 376 CB LEU A 24 35.638 -0.620 0.968 1.00 0.00 C ATOM 377 CG LEU A 24 34.516 -1.607 1.336 1.00 0.00 C ATOM 378 CD1 LEU A 24 34.628 -2.875 0.486 1.00 0.00 C ATOM 379 CD2 LEU A 24 34.571 -1.980 2.823 1.00 0.00 C ATOM 0 H LEU A 24 36.609 -0.366 3.266 1.00 0.00 H new ATOM 0 HA LEU A 24 37.047 -2.230 1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 24 35.461 0.331 1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 24 35.610 -0.424 -0.104 1.00 0.00 H new ATOM 0 HG LEU A 24 33.563 -1.118 1.137 1.00 0.00 H new ATOM 0 HD11 LEU A 24 33.829 -3.566 0.756 1.00 0.00 H new ATOM 0 HD12 LEU A 24 34.542 -2.615 -0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.593 -3.349 0.665 1.00 0.00 H new ATOM 0 HD21 LEU A 24 33.766 -2.678 3.053 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.531 -2.446 3.046 1.00 0.00 H new ATOM 0 HD23 LEU A 24 34.455 -1.081 3.428 1.00 0.00 H new ATOM 391 N ILE A 25 38.628 0.634 0.847 1.00 0.00 N ATOM 392 CA ILE A 25 39.733 1.224 0.086 1.00 0.00 C ATOM 393 C ILE A 25 40.931 0.270 0.037 1.00 0.00 C ATOM 394 O ILE A 25 41.641 0.208 -0.969 1.00 0.00 O ATOM 395 CB ILE A 25 40.156 2.571 0.688 1.00 0.00 C ATOM 396 CG1 ILE A 25 38.944 3.505 0.755 1.00 0.00 C ATOM 397 CG2 ILE A 25 41.230 3.217 -0.193 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.323 4.783 1.508 1.00 0.00 C ATOM 0 H ILE A 25 38.330 1.165 1.665 1.00 0.00 H new ATOM 0 HA ILE A 25 39.382 1.395 -0.932 1.00 0.00 H new ATOM 0 HB ILE A 25 40.553 2.404 1.689 1.00 0.00 H new ATOM 0 HG12 ILE A 25 38.605 3.751 -0.251 1.00 0.00 H new ATOM 0 HG13 ILE A 25 38.115 3.007 1.258 1.00 0.00 H new ATOM 0 HG21 ILE A 25 41.527 4.173 0.238 1.00 0.00 H new ATOM 0 HG22 ILE A 25 42.097 2.559 -0.251 1.00 0.00 H new ATOM 0 HG23 ILE A 25 40.830 3.379 -1.194 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.460 5.447 1.555 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.641 4.529 2.519 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.138 5.284 0.987 1.00 0.00 H new ATOM 410 N ALA A 26 41.131 -0.509 1.103 1.00 0.00 N ATOM 411 CA ALA A 26 42.173 -1.530 1.080 1.00 0.00 C ATOM 412 C ALA A 26 41.903 -2.541 -0.031 1.00 0.00 C ATOM 413 O ALA A 26 42.818 -2.954 -0.750 1.00 0.00 O ATOM 414 CB ALA A 26 42.226 -2.252 2.428 1.00 0.00 C ATOM 0 H ALA A 26 40.598 -0.454 1.971 1.00 0.00 H new ATOM 0 HA ALA A 26 43.130 -1.044 0.891 1.00 0.00 H new ATOM 0 HB1 ALA A 26 43.006 -3.013 2.403 1.00 0.00 H new ATOM 0 HB2 ALA A 26 42.445 -1.533 3.217 1.00 0.00 H new ATOM 0 HB3 ALA A 26 41.264 -2.725 2.625 1.00 0.00 H new ATOM 420 N ILE A 27 40.633 -2.915 -0.194 1.00 0.00 N ATOM 421 CA ILE A 27 40.269 -3.815 -1.285 1.00 0.00 C ATOM 422 C ILE A 27 40.629 -3.204 -2.640 1.00 0.00 C ATOM 423 O ILE A 27 41.019 -3.918 -3.564 1.00 0.00 O ATOM 424 CB ILE A 27 38.766 -4.126 -1.240 1.00 0.00 C ATOM 425 CG1 ILE A 27 38.363 -4.665 0.145 1.00 0.00 C ATOM 426 CG2 ILE A 27 38.420 -5.170 -2.306 1.00 0.00 C ATOM 427 CD1 ILE A 27 39.169 -5.916 0.531 1.00 0.00 C ATOM 0 H ILE A 27 39.858 -2.617 0.399 1.00 0.00 H new ATOM 0 HA ILE A 27 40.831 -4.740 -1.160 1.00 0.00 H new ATOM 0 HB ILE A 27 38.219 -3.203 -1.434 1.00 0.00 H new ATOM 0 HG12 ILE A 27 38.516 -3.889 0.895 1.00 0.00 H new ATOM 0 HG13 ILE A 27 37.300 -4.904 0.146 1.00 0.00 H new ATOM 0 HG21 ILE A 27 37.352 -5.387 -2.270 1.00 0.00 H new ATOM 0 HG22 ILE A 27 38.678 -4.783 -3.292 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.983 -6.084 -2.116 1.00 0.00 H new ATOM 0 HD11 ILE A 27 38.853 -6.263 1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 27 38.995 -6.702 -0.204 1.00 0.00 H new ATOM 0 HD13 ILE A 27 40.231 -5.671 0.556 1.00 0.00 H new ATOM 439 N LEU A 28 40.524 -1.876 -2.753 1.00 0.00 N ATOM 440 CA LEU A 28 40.955 -1.203 -3.978 1.00 0.00 C ATOM 441 C LEU A 28 42.440 -1.444 -4.248 1.00 0.00 C ATOM 442 O LEU A 28 42.860 -1.559 -5.400 1.00 0.00 O ATOM 443 CB LEU A 28 40.688 0.302 -3.891 1.00 0.00 C ATOM 444 CG LEU A 28 40.908 0.935 -5.266 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.754 0.551 -6.195 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.962 2.457 -5.124 1.00 0.00 C ATOM 0 H LEU A 28 40.153 -1.260 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 28 40.378 -1.622 -4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.667 0.483 -3.554 1.00 0.00 H new ATOM 0 HB3 LEU A 28 41.352 0.759 -3.157 1.00 0.00 H new ATOM 0 HG LEU A 28 41.848 0.575 -5.685 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.910 1.002 -7.175 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.714 -0.534 -6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.814 0.911 -5.776 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.119 2.908 -6.104 1.00 0.00 H new ATOM 0 HD22 LEU A 28 40.022 2.817 -4.705 1.00 0.00 H new ATOM 0 HD23 LEU A 28 41.783 2.732 -4.462 1.00 0.00 H new ATOM 458 N ALA A 29 43.231 -1.562 -3.181 1.00 0.00 N ATOM 459 CA ALA A 29 44.641 -1.909 -3.339 1.00 0.00 C ATOM 460 C ALA A 29 44.783 -3.274 -4.011 1.00 0.00 C ATOM 461 O ALA A 29 45.642 -3.473 -4.873 1.00 0.00 O ATOM 462 CB ALA A 29 45.328 -1.939 -1.972 1.00 0.00 C ATOM 0 H ALA A 29 42.927 -1.425 -2.217 1.00 0.00 H new ATOM 0 HA ALA A 29 45.114 -1.154 -3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 29 46.379 -2.199 -2.099 1.00 0.00 H new ATOM 0 HB2 ALA A 29 45.250 -0.958 -1.504 1.00 0.00 H new ATOM 0 HB3 ALA A 29 44.845 -2.682 -1.338 1.00 0.00 H new ATOM 468 N ALA A 30 43.901 -4.202 -3.643 1.00 0.00 N ATOM 469 CA ALA A 30 43.880 -5.505 -4.301 1.00 0.00 C ATOM 470 C ALA A 30 43.593 -5.351 -5.793 1.00 0.00 C ATOM 471 O ALA A 30 44.179 -6.047 -6.624 1.00 0.00 O ATOM 472 CB ALA A 30 42.813 -6.395 -3.663 1.00 0.00 C ATOM 0 H ALA A 30 43.205 -4.080 -2.908 1.00 0.00 H new ATOM 0 HA ALA A 30 44.859 -5.967 -4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.804 -7.365 -4.160 1.00 0.00 H new ATOM 0 HB2 ALA A 30 43.038 -6.531 -2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.836 -5.924 -3.769 1.00 0.00 H new ATOM 478 N SER A 31 42.710 -4.412 -6.136 1.00 0.00 N ATOM 479 CA SER A 31 42.430 -4.137 -7.542 1.00 0.00 C ATOM 480 C SER A 31 43.694 -3.698 -8.280 1.00 0.00 C ATOM 481 O SER A 31 43.895 -4.054 -9.444 1.00 0.00 O ATOM 482 CB SER A 31 41.364 -3.046 -7.663 1.00 0.00 C ATOM 483 OG SER A 31 40.910 -2.986 -9.008 1.00 0.00 O ATOM 0 H SER A 31 42.187 -3.840 -5.473 1.00 0.00 H new ATOM 0 HA SER A 31 42.065 -5.058 -7.997 1.00 0.00 H new ATOM 0 HB2 SER A 31 40.530 -3.259 -6.994 1.00 0.00 H new ATOM 0 HB3 SER A 31 41.776 -2.083 -7.362 1.00 0.00 H new ATOM 0 HG SER A 31 40.226 -2.290 -9.091 1.00 0.00 H new ATOM 489 N ALA A 32 44.567 -2.958 -7.596 1.00 0.00 N ATOM 490 CA ALA A 32 45.827 -2.548 -8.208 1.00 0.00 C ATOM 491 C ALA A 32 46.650 -3.771 -8.600 1.00 0.00 C ATOM 492 O ALA A 32 47.277 -3.800 -9.663 1.00 0.00 O ATOM 493 CB ALA A 32 46.626 -1.684 -7.231 1.00 0.00 C ATOM 0 H ALA A 32 44.428 -2.637 -6.638 1.00 0.00 H new ATOM 0 HA ALA A 32 45.605 -1.969 -9.104 1.00 0.00 H new ATOM 0 HB1 ALA A 32 47.565 -1.382 -7.696 1.00 0.00 H new ATOM 0 HB2 ALA A 32 46.048 -0.797 -6.973 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.836 -2.256 -6.327 1.00 0.00 H new ATOM 499 N LEU A 33 46.632 -4.795 -7.745 1.00 0.00 N ATOM 500 CA LEU A 33 47.262 -6.061 -8.112 1.00 0.00 C ATOM 501 C LEU A 33 46.622 -6.632 -9.380 1.00 0.00 C ATOM 502 O LEU A 33 47.302 -7.225 -10.219 1.00 0.00 O ATOM 503 CB LEU A 33 47.123 -7.068 -6.968 1.00 0.00 C ATOM 504 CG LEU A 33 47.925 -8.329 -7.293 1.00 0.00 C ATOM 505 CD1 LEU A 33 49.420 -8.030 -7.171 1.00 0.00 C ATOM 506 CD2 LEU A 33 47.548 -9.439 -6.310 1.00 0.00 C ATOM 0 H LEU A 33 46.201 -4.775 -6.821 1.00 0.00 H new ATOM 0 HA LEU A 33 48.319 -5.876 -8.304 1.00 0.00 H new ATOM 0 HB2 LEU A 33 47.480 -6.628 -6.037 1.00 0.00 H new ATOM 0 HB3 LEU A 33 46.073 -7.321 -6.819 1.00 0.00 H new ATOM 0 HG LEU A 33 47.700 -8.649 -8.310 1.00 0.00 H new ATOM 0 HD11 LEU A 33 49.991 -8.929 -7.403 1.00 0.00 H new ATOM 0 HD12 LEU A 33 49.691 -7.238 -7.869 1.00 0.00 H new ATOM 0 HD13 LEU A 33 49.645 -7.709 -6.154 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.119 -10.338 -6.540 1.00 0.00 H new ATOM 0 HD22 LEU A 33 47.773 -9.117 -5.293 1.00 0.00 H new ATOM 0 HD23 LEU A 33 46.483 -9.654 -6.395 1.00 0.00 H new ATOM 518 N TRP A 34 45.313 -6.424 -9.538 1.00 0.00 N ATOM 519 CA TRP A 34 44.645 -6.797 -10.785 1.00 0.00 C ATOM 520 C TRP A 34 45.259 -6.064 -11.984 1.00 0.00 C ATOM 521 O TRP A 34 45.333 -6.606 -13.088 1.00 0.00 O ATOM 522 CB TRP A 34 43.138 -6.492 -10.681 1.00 0.00 C ATOM 523 CG TRP A 34 42.262 -7.587 -11.202 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.058 -7.871 -12.509 1.00 0.00 C ATOM 525 CD2 TRP A 34 41.469 -8.548 -10.446 1.00 0.00 C ATOM 526 NE1 TRP A 34 41.192 -8.945 -12.604 1.00 0.00 N ATOM 527 CE2 TRP A 34 40.798 -9.397 -11.360 1.00 0.00 C ATOM 528 CE3 TRP A 34 41.266 -8.762 -9.072 1.00 0.00 C ATOM 529 CZ2 TRP A 34 39.957 -10.424 -10.922 1.00 0.00 C ATOM 530 CZ3 TRP A 34 40.422 -9.791 -8.629 1.00 0.00 C ATOM 531 CH2 TRP A 34 39.769 -10.620 -9.550 1.00 0.00 C ATOM 0 H TRP A 34 44.705 -6.008 -8.833 1.00 0.00 H new ATOM 0 HA TRP A 34 44.784 -7.866 -10.944 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.886 -6.304 -9.637 1.00 0.00 H new ATOM 0 HB3 TRP A 34 42.924 -5.576 -11.231 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.500 -7.345 -13.342 1.00 0.00 H new ATOM 0 HE1 TRP A 34 40.882 -9.354 -13.486 1.00 0.00 H new ATOM 0 HE3 TRP A 34 41.764 -8.129 -8.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 39.457 -11.061 -11.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 40.275 -9.945 -7.570 1.00 0.00 H new ATOM 0 HH2 TRP A 34 39.121 -11.410 -9.201 1.00 0.00 H new ATOM 542 N ALA A 35 45.752 -4.847 -11.752 1.00 0.00 N ATOM 543 CA ALA A 35 46.447 -4.109 -12.799 1.00 0.00 C ATOM 544 C ALA A 35 47.683 -4.873 -13.265 1.00 0.00 C ATOM 545 O ALA A 35 48.011 -4.877 -14.451 1.00 0.00 O ATOM 546 CB ALA A 35 46.864 -2.731 -12.279 1.00 0.00 C ATOM 0 H ALA A 35 45.683 -4.359 -10.859 1.00 0.00 H new ATOM 0 HA ALA A 35 45.768 -3.989 -13.643 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.383 -2.186 -13.068 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.978 -2.173 -11.975 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.529 -2.851 -11.423 1.00 0.00 H new ATOM 552 N ALA A 36 48.367 -5.517 -12.323 1.00 0.00 N ATOM 553 CA ALA A 36 49.458 -6.418 -12.682 1.00 0.00 C ATOM 554 C ALA A 36 48.958 -7.577 -13.546 1.00 0.00 C ATOM 555 O ALA A 36 49.657 -8.034 -14.451 1.00 0.00 O ATOM 556 CB ALA A 36 50.113 -6.974 -11.416 1.00 0.00 C ATOM 0 H ALA A 36 48.190 -5.434 -11.322 1.00 0.00 H new ATOM 0 HA ALA A 36 50.188 -5.848 -13.257 1.00 0.00 H new ATOM 0 HB1 ALA A 36 50.926 -7.645 -11.692 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.508 -6.152 -10.819 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.372 -7.522 -10.833 1.00 0.00 H new ATOM 562 N ALA A 37 47.744 -8.048 -13.262 1.00 0.00 N ATOM 563 CA ALA A 37 47.116 -9.085 -14.080 1.00 0.00 C ATOM 564 C ALA A 37 46.937 -8.647 -15.535 1.00 0.00 C ATOM 565 O ALA A 37 46.954 -9.476 -16.446 1.00 0.00 O ATOM 566 CB ALA A 37 45.751 -9.446 -13.491 1.00 0.00 C ATOM 0 H ALA A 37 47.178 -7.730 -12.475 1.00 0.00 H new ATOM 0 HA ALA A 37 47.777 -9.951 -14.072 1.00 0.00 H new ATOM 0 HB1 ALA A 37 45.284 -10.219 -14.102 1.00 0.00 H new ATOM 0 HB2 ALA A 37 45.880 -9.816 -12.474 1.00 0.00 H new ATOM 0 HB3 ALA A 37 45.115 -8.561 -13.477 1.00 0.00 H new ATOM 572 N TRP A 38 46.763 -7.346 -15.751 1.00 0.00 N ATOM 573 CA TRP A 38 46.611 -6.810 -17.104 1.00 0.00 C ATOM 574 C TRP A 38 47.786 -7.174 -18.015 1.00 0.00 C ATOM 575 O TRP A 38 47.609 -7.279 -19.227 1.00 0.00 O ATOM 576 CB TRP A 38 46.484 -5.287 -17.036 1.00 0.00 C ATOM 577 CG TRP A 38 46.146 -4.654 -18.348 1.00 0.00 C ATOM 578 CD1 TRP A 38 47.045 -4.127 -19.210 1.00 0.00 C ATOM 579 CD2 TRP A 38 44.835 -4.466 -18.959 1.00 0.00 C ATOM 580 NE1 TRP A 38 46.373 -3.630 -20.311 1.00 0.00 N ATOM 581 CE2 TRP A 38 45.008 -3.813 -20.204 1.00 0.00 C ATOM 582 CE3 TRP A 38 43.529 -4.793 -18.558 1.00 0.00 C ATOM 583 CZ2 TRP A 38 43.921 -3.497 -21.021 1.00 0.00 C ATOM 584 CZ3 TRP A 38 42.434 -4.479 -19.377 1.00 0.00 C ATOM 585 CH2 TRP A 38 42.628 -3.832 -20.605 1.00 0.00 C ATOM 0 H TRP A 38 46.724 -6.645 -15.011 1.00 0.00 H new ATOM 0 HA TRP A 38 45.712 -7.256 -17.530 1.00 0.00 H new ATOM 0 HB2 TRP A 38 45.715 -5.027 -16.308 1.00 0.00 H new ATOM 0 HB3 TRP A 38 47.422 -4.869 -16.672 1.00 0.00 H new ATOM 0 HD1 TRP A 38 48.114 -4.099 -19.062 1.00 0.00 H new ATOM 0 HE1 TRP A 38 46.830 -3.183 -21.106 1.00 0.00 H new ATOM 0 HE3 TRP A 38 43.367 -5.290 -17.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 44.077 -2.998 -21.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 41.435 -4.738 -19.059 1.00 0.00 H new ATOM 0 HH2 TRP A 38 41.780 -3.592 -21.230 1.00 0.00 H new ATOM 596 N HIS A 39 48.957 -7.423 -17.427 1.00 0.00 N ATOM 597 CA HIS A 39 50.173 -7.712 -18.187 1.00 0.00 C ATOM 598 C HIS A 39 50.460 -6.644 -19.243 1.00 0.00 C ATOM 599 O HIS A 39 49.756 -6.521 -20.246 1.00 0.00 O ATOM 600 CB HIS A 39 50.045 -9.074 -18.870 1.00 0.00 C ATOM 601 CG HIS A 39 50.024 -10.229 -17.907 1.00 0.00 C ATOM 602 ND1 HIS A 39 48.860 -10.916 -17.599 1.00 0.00 N ATOM 603 CD2 HIS A 39 51.018 -10.829 -17.172 1.00 0.00 C ATOM 604 CE1 HIS A 39 49.178 -11.879 -16.717 1.00 0.00 C ATOM 605 NE2 HIS A 39 50.480 -11.872 -16.421 1.00 0.00 N ATOM 0 H HIS A 39 49.089 -7.430 -16.416 1.00 0.00 H new ATOM 0 HA HIS A 39 51.004 -7.718 -17.481 1.00 0.00 H new ATOM 0 HB2 HIS A 39 49.131 -9.089 -19.463 1.00 0.00 H new ATOM 0 HB3 HIS A 39 50.877 -9.204 -19.562 1.00 0.00 H new ATOM 0 HD1 HIS A 39 47.931 -10.725 -17.974 1.00 0.00 H new ATOM 0 HD2 HIS A 39 52.058 -10.537 -17.176 1.00 0.00 H new ATOM 0 HE1 HIS A 39 48.466 -12.575 -16.298 1.00 0.00 H new ATOM 613 N GLY A 40 51.546 -5.907 -19.037 1.00 0.00 N ATOM 614 CA GLY A 40 51.947 -4.866 -19.982 1.00 0.00 C ATOM 615 C GLY A 40 52.155 -5.408 -21.399 1.00 0.00 C ATOM 616 O GLY A 40 52.028 -4.665 -22.372 1.00 0.00 O ATOM 0 H GLY A 40 52.162 -6.008 -18.230 1.00 0.00 H new ATOM 0 HA2 GLY A 40 51.186 -4.086 -20.003 1.00 0.00 H new ATOM 0 HA3 GLY A 40 52.870 -4.401 -19.635 1.00 0.00 H new ATOM 620 N GLN A 41 52.469 -6.696 -21.518 1.00 0.00 N ATOM 621 CA GLN A 41 52.745 -7.295 -22.823 1.00 0.00 C ATOM 622 C GLN A 41 51.585 -7.115 -23.806 1.00 0.00 C ATOM 623 O GLN A 41 51.796 -7.125 -25.018 1.00 0.00 O ATOM 624 CB GLN A 41 53.034 -8.787 -22.653 1.00 0.00 C ATOM 625 CG GLN A 41 54.317 -8.970 -21.839 1.00 0.00 C ATOM 626 CD GLN A 41 54.581 -10.452 -21.578 1.00 0.00 C ATOM 627 OE1 GLN A 41 53.682 -11.284 -21.705 1.00 0.00 O ATOM 628 NE2 GLN A 41 55.775 -10.833 -21.215 1.00 0.00 N ATOM 0 H GLN A 41 52.539 -7.342 -20.732 1.00 0.00 H new ATOM 0 HA GLN A 41 53.613 -6.781 -23.237 1.00 0.00 H new ATOM 0 HB2 GLN A 41 52.199 -9.275 -22.150 1.00 0.00 H new ATOM 0 HB3 GLN A 41 53.139 -9.261 -23.629 1.00 0.00 H new ATOM 0 HG2 GLN A 41 55.160 -8.534 -22.375 1.00 0.00 H new ATOM 0 HG3 GLN A 41 54.232 -8.438 -20.892 1.00 0.00 H new ATOM 0 HE21 GLN A 41 56.520 -10.144 -21.110 1.00 0.00 H new ATOM 0 HE22 GLN A 41 55.963 -11.819 -21.037 1.00 0.00 H new ATOM 637 N LYS A 42 50.364 -6.951 -23.295 1.00 0.00 N ATOM 638 CA LYS A 42 49.197 -6.808 -24.161 1.00 0.00 C ATOM 639 C LYS A 42 49.389 -5.642 -25.138 1.00 0.00 C ATOM 640 O LYS A 42 50.015 -4.646 -24.771 1.00 0.00 O ATOM 641 CB LYS A 42 47.946 -6.563 -23.314 1.00 0.00 C ATOM 642 CG LYS A 42 47.515 -7.871 -22.649 1.00 0.00 C ATOM 643 CD LYS A 42 46.728 -8.720 -23.651 1.00 0.00 C ATOM 644 CE LYS A 42 46.759 -10.186 -23.213 1.00 0.00 C ATOM 645 NZ LYS A 42 48.065 -10.792 -23.597 1.00 0.00 N ATOM 0 H LYS A 42 50.160 -6.914 -22.296 1.00 0.00 H new ATOM 0 HA LYS A 42 49.077 -7.729 -24.731 1.00 0.00 H new ATOM 0 HB2 LYS A 42 48.150 -5.807 -22.556 1.00 0.00 H new ATOM 0 HB3 LYS A 42 47.140 -6.178 -23.939 1.00 0.00 H new ATOM 0 HG2 LYS A 42 48.390 -8.419 -22.300 1.00 0.00 H new ATOM 0 HG3 LYS A 42 46.901 -7.661 -21.773 1.00 0.00 H new ATOM 0 HD2 LYS A 42 45.698 -8.369 -23.711 1.00 0.00 H new ATOM 0 HD3 LYS A 42 47.158 -8.618 -24.647 1.00 0.00 H new ATOM 0 HE2 LYS A 42 46.616 -10.258 -22.135 1.00 0.00 H new ATOM 0 HE3 LYS A 42 45.941 -10.734 -23.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 47.902 -11.726 -24.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 48.545 -10.176 -24.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 48.661 -10.897 -22.751 1.00 0.00 H new ATOM 659 N PRO A 43 48.882 -5.724 -26.353 1.00 0.00 N ATOM 660 CA PRO A 43 49.078 -4.627 -27.352 1.00 0.00 C ATOM 661 C PRO A 43 48.599 -3.277 -26.826 1.00 0.00 C ATOM 662 O PRO A 43 47.613 -3.200 -26.094 1.00 0.00 O ATOM 663 CB PRO A 43 48.255 -5.057 -28.572 1.00 0.00 C ATOM 664 CG PRO A 43 48.064 -6.527 -28.427 1.00 0.00 C ATOM 665 CD PRO A 43 48.068 -6.815 -26.928 1.00 0.00 C ATOM 0 HA PRO A 43 50.134 -4.488 -27.585 1.00 0.00 H new ATOM 0 HB2 PRO A 43 47.297 -4.538 -28.601 1.00 0.00 H new ATOM 0 HB3 PRO A 43 48.775 -4.819 -29.500 1.00 0.00 H new ATOM 0 HG2 PRO A 43 47.125 -6.843 -28.881 1.00 0.00 H new ATOM 0 HG3 PRO A 43 48.861 -7.074 -28.930 1.00 0.00 H new ATOM 0 HD2 PRO A 43 47.057 -6.816 -26.520 1.00 0.00 H new ATOM 0 HD3 PRO A 43 48.500 -7.792 -26.711 1.00 0.00 H new ATOM 673 N GLY A 44 49.304 -2.216 -27.207 1.00 0.00 N ATOM 674 CA GLY A 44 48.929 -0.870 -26.789 1.00 0.00 C ATOM 675 C GLY A 44 47.499 -0.548 -27.210 1.00 0.00 C ATOM 676 O GLY A 44 47.040 -0.984 -28.266 1.00 0.00 O ATOM 0 H GLY A 44 50.132 -2.261 -27.800 1.00 0.00 H new ATOM 0 HA2 GLY A 44 49.022 -0.782 -25.707 1.00 0.00 H new ATOM 0 HA3 GLY A 44 49.614 -0.144 -27.228 1.00 0.00 H new ATOM 680 N THR A 45 46.799 0.217 -26.379 1.00 0.00 N ATOM 681 CA THR A 45 45.422 0.602 -26.685 1.00 0.00 C ATOM 682 C THR A 45 45.311 1.341 -28.022 1.00 0.00 C ATOM 683 O THR A 45 44.249 1.333 -28.646 1.00 0.00 O ATOM 684 CB THR A 45 44.874 1.496 -25.570 1.00 0.00 C ATOM 685 OG1 THR A 45 45.647 2.684 -25.495 1.00 0.00 O ATOM 686 CG2 THR A 45 44.939 0.753 -24.233 1.00 0.00 C ATOM 0 H THR A 45 47.156 0.581 -25.496 1.00 0.00 H new ATOM 0 HA THR A 45 44.838 -0.315 -26.759 1.00 0.00 H new ATOM 0 HB THR A 45 43.837 1.751 -25.787 1.00 0.00 H new ATOM 0 HG1 THR A 45 45.296 3.258 -24.783 1.00 0.00 H new ATOM 0 HG21 THR A 45 44.548 1.393 -23.442 1.00 0.00 H new ATOM 0 HG22 THR A 45 44.341 -0.157 -24.293 1.00 0.00 H new ATOM 0 HG23 THR A 45 45.974 0.493 -24.011 1.00 0.00 H new ATOM 694 N HIS A 46 46.394 1.976 -28.467 1.00 0.00 N ATOM 695 CA HIS A 46 46.379 2.710 -29.726 1.00 0.00 C ATOM 696 C HIS A 46 45.287 3.775 -29.715 1.00 0.00 C ATOM 697 O HIS A 46 45.599 4.912 -29.404 1.00 0.00 O ATOM 698 CB HIS A 46 46.145 1.746 -30.891 1.00 0.00 C ATOM 699 CG HIS A 46 46.364 2.375 -32.241 1.00 0.00 C ATOM 700 ND1 HIS A 46 45.328 2.931 -32.973 1.00 0.00 N ATOM 701 CD2 HIS A 46 47.494 2.542 -33.003 1.00 0.00 C ATOM 702 CE1 HIS A 46 45.849 3.403 -34.119 1.00 0.00 C ATOM 703 NE2 HIS A 46 47.166 3.193 -34.189 1.00 0.00 N ATOM 704 OXT HIS A 46 44.153 3.438 -30.017 1.00 0.00 O ATOM 0 H HIS A 46 47.288 1.996 -27.976 1.00 0.00 H new ATOM 0 HA HIS A 46 47.345 3.200 -29.849 1.00 0.00 H new ATOM 0 HB2 HIS A 46 46.812 0.891 -30.785 1.00 0.00 H new ATOM 0 HB3 HIS A 46 45.126 1.364 -30.838 1.00 0.00 H new ATOM 0 HD2 HIS A 46 48.486 2.218 -32.725 1.00 0.00 H new ATOM 0 HE1 HIS A 46 45.272 3.893 -34.890 1.00 0.00 H new ATOM 0 HE2 HIS A 46 47.796 3.453 -34.948 1.00 0.00 H new TER 712 HIS A 46