USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 371 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 180:sc= 0.00151 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -87:sc= 1.27 USER MOD Single : A 39 HIS : no HD1:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 41 GLN : amide:sc= -2.17! C(o=-2.2!,f=-3.1!) USER MOD Single : A 42 LYS NZ :NH3+ 150:sc= -0.958 (180deg=-1.95!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= 0.0552 K(o=0.055,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 48.566 14.450 -12.360 1.00 0.00 N ATOM 2 CA ARG A 1 47.140 14.240 -11.978 1.00 0.00 C ATOM 3 C ARG A 1 46.247 14.523 -13.182 1.00 0.00 C ATOM 4 O ARG A 1 46.076 15.674 -13.584 1.00 0.00 O ATOM 5 CB ARG A 1 46.783 15.179 -10.825 1.00 0.00 C ATOM 6 CG ARG A 1 45.371 14.862 -10.325 1.00 0.00 C ATOM 7 CD ARG A 1 45.053 15.726 -9.105 1.00 0.00 C ATOM 8 NE ARG A 1 44.914 17.132 -9.497 1.00 0.00 N ATOM 9 CZ ARG A 1 44.683 18.125 -8.624 1.00 0.00 C ATOM 10 NH1 ARG A 1 44.565 17.910 -7.337 1.00 0.00 N ATOM 11 NH2 ARG A 1 44.573 19.346 -9.073 1.00 0.00 N ATOM 0 H1 ARG A 1 49.177 14.258 -11.541 1.00 0.00 H new ATOM 0 H2 ARG A 1 48.816 13.805 -13.137 1.00 0.00 H new ATOM 0 H3 ARG A 1 48.701 15.434 -12.669 1.00 0.00 H new ATOM 0 HA ARG A 1 46.989 13.209 -11.658 1.00 0.00 H new ATOM 0 HB2 ARG A 1 47.502 15.065 -10.013 1.00 0.00 H new ATOM 0 HB3 ARG A 1 46.838 16.216 -11.156 1.00 0.00 H new ATOM 0 HG2 ARG A 1 44.644 15.049 -11.115 1.00 0.00 H new ATOM 0 HG3 ARG A 1 45.295 13.806 -10.065 1.00 0.00 H new ATOM 0 HD2 ARG A 1 44.132 15.380 -8.636 1.00 0.00 H new ATOM 0 HD3 ARG A 1 45.845 15.625 -8.363 1.00 0.00 H new ATOM 0 HE ARG A 1 44.997 17.368 -10.486 1.00 0.00 H new ATOM 0 HH11 ARG A 1 44.649 16.963 -6.968 1.00 0.00 H new ATOM 0 HH12 ARG A 1 44.390 18.690 -6.704 1.00 0.00 H new ATOM 0 HH21 ARG A 1 44.663 19.532 -10.072 1.00 0.00 H new ATOM 0 HH22 ARG A 1 44.397 20.114 -8.425 1.00 0.00 H new ATOM 25 N SER A 2 45.682 13.465 -13.753 1.00 0.00 N ATOM 26 CA SER A 2 44.824 13.604 -14.925 1.00 0.00 C ATOM 27 C SER A 2 43.670 14.560 -14.641 1.00 0.00 C ATOM 28 O SER A 2 43.180 14.642 -13.515 1.00 0.00 O ATOM 29 CB SER A 2 44.268 12.239 -15.331 1.00 0.00 C ATOM 30 OG SER A 2 45.349 11.352 -15.586 1.00 0.00 O ATOM 0 H SER A 2 45.801 12.506 -13.426 1.00 0.00 H new ATOM 0 HA SER A 2 45.423 14.011 -15.740 1.00 0.00 H new ATOM 0 HB2 SER A 2 43.634 11.841 -14.539 1.00 0.00 H new ATOM 0 HB3 SER A 2 43.644 12.337 -16.220 1.00 0.00 H new ATOM 0 HG SER A 2 44.998 10.474 -15.845 1.00 0.00 H new ATOM 36 N LEU A 3 43.257 15.297 -15.667 1.00 0.00 N ATOM 37 CA LEU A 3 42.134 16.224 -15.539 1.00 0.00 C ATOM 38 C LEU A 3 40.852 15.523 -15.073 1.00 0.00 C ATOM 39 O LEU A 3 39.962 16.168 -14.519 1.00 0.00 O ATOM 40 CB LEU A 3 41.872 16.911 -16.882 1.00 0.00 C ATOM 41 CG LEU A 3 43.134 17.640 -17.355 1.00 0.00 C ATOM 42 CD1 LEU A 3 42.888 18.233 -18.743 1.00 0.00 C ATOM 43 CD2 LEU A 3 43.476 18.771 -16.381 1.00 0.00 C ATOM 0 H LEU A 3 43.681 15.272 -16.595 1.00 0.00 H new ATOM 0 HA LEU A 3 42.407 16.960 -14.782 1.00 0.00 H new ATOM 0 HB2 LEU A 3 41.569 16.172 -17.624 1.00 0.00 H new ATOM 0 HB3 LEU A 3 41.049 17.619 -16.783 1.00 0.00 H new ATOM 0 HG LEU A 3 43.962 16.932 -17.395 1.00 0.00 H new ATOM 0 HD11 LEU A 3 43.785 18.752 -19.081 1.00 0.00 H new ATOM 0 HD12 LEU A 3 42.646 17.433 -19.443 1.00 0.00 H new ATOM 0 HD13 LEU A 3 42.057 18.937 -18.696 1.00 0.00 H new ATOM 0 HD21 LEU A 3 44.374 19.286 -16.722 1.00 0.00 H new ATOM 0 HD22 LEU A 3 42.647 19.477 -16.338 1.00 0.00 H new ATOM 0 HD23 LEU A 3 43.651 18.356 -15.388 1.00 0.00 H new ATOM 55 N LEU A 4 40.735 14.221 -15.330 1.00 0.00 N ATOM 56 CA LEU A 4 39.542 13.472 -14.932 1.00 0.00 C ATOM 57 C LEU A 4 39.287 13.553 -13.422 1.00 0.00 C ATOM 58 O LEU A 4 38.148 13.414 -12.976 1.00 0.00 O ATOM 59 CB LEU A 4 39.694 12.003 -15.337 1.00 0.00 C ATOM 60 CG LEU A 4 39.931 11.896 -16.846 1.00 0.00 C ATOM 61 CD1 LEU A 4 40.179 10.433 -17.218 1.00 0.00 C ATOM 62 CD2 LEU A 4 38.699 12.402 -17.602 1.00 0.00 C ATOM 0 H LEU A 4 41.445 13.666 -15.808 1.00 0.00 H new ATOM 0 HA LEU A 4 38.690 13.922 -15.442 1.00 0.00 H new ATOM 0 HB2 LEU A 4 40.527 11.553 -14.797 1.00 0.00 H new ATOM 0 HB3 LEU A 4 38.798 11.447 -15.061 1.00 0.00 H new ATOM 0 HG LEU A 4 40.797 12.500 -17.116 1.00 0.00 H new ATOM 0 HD11 LEU A 4 40.348 10.354 -18.292 1.00 0.00 H new ATOM 0 HD12 LEU A 4 41.056 10.066 -16.685 1.00 0.00 H new ATOM 0 HD13 LEU A 4 39.310 9.835 -16.943 1.00 0.00 H new ATOM 0 HD21 LEU A 4 38.873 12.324 -18.675 1.00 0.00 H new ATOM 0 HD22 LEU A 4 37.832 11.799 -17.330 1.00 0.00 H new ATOM 0 HD23 LEU A 4 38.514 13.444 -17.340 1.00 0.00 H new ATOM 74 N GLU A 5 40.341 13.773 -12.639 1.00 0.00 N ATOM 75 CA GLU A 5 40.209 13.843 -11.183 1.00 0.00 C ATOM 76 C GLU A 5 39.848 15.247 -10.678 1.00 0.00 C ATOM 77 O GLU A 5 39.453 15.403 -9.523 1.00 0.00 O ATOM 78 CB GLU A 5 41.515 13.390 -10.528 1.00 0.00 C ATOM 79 CG GLU A 5 41.787 11.926 -10.891 1.00 0.00 C ATOM 80 CD GLU A 5 43.039 11.386 -10.191 1.00 0.00 C ATOM 81 OE1 GLU A 5 43.774 12.163 -9.598 1.00 0.00 O ATOM 82 OE2 GLU A 5 43.246 10.186 -10.259 1.00 0.00 O ATOM 0 H GLU A 5 41.292 13.905 -12.985 1.00 0.00 H new ATOM 0 HA GLU A 5 39.387 13.182 -10.908 1.00 0.00 H new ATOM 0 HB2 GLU A 5 42.340 14.018 -10.864 1.00 0.00 H new ATOM 0 HB3 GLU A 5 41.449 13.501 -9.446 1.00 0.00 H new ATOM 0 HG2 GLU A 5 40.926 11.318 -10.615 1.00 0.00 H new ATOM 0 HG3 GLU A 5 41.908 11.836 -11.971 1.00 0.00 H new ATOM 89 N GLY A 6 39.980 16.264 -11.527 1.00 0.00 N ATOM 90 CA GLY A 6 39.625 17.630 -11.145 1.00 0.00 C ATOM 91 C GLY A 6 38.194 18.019 -11.540 1.00 0.00 C ATOM 92 O GLY A 6 37.823 19.188 -11.424 1.00 0.00 O ATOM 0 H GLY A 6 40.329 16.169 -12.481 1.00 0.00 H new ATOM 0 HA2 GLY A 6 39.739 17.739 -10.067 1.00 0.00 H new ATOM 0 HA3 GLY A 6 40.324 18.324 -11.612 1.00 0.00 H new ATOM 96 N GLU A 7 37.387 17.063 -12.004 1.00 0.00 N ATOM 97 CA GLU A 7 36.014 17.355 -12.404 1.00 0.00 C ATOM 98 C GLU A 7 35.087 17.256 -11.198 1.00 0.00 C ATOM 99 O GLU A 7 35.376 16.534 -10.242 1.00 0.00 O ATOM 100 CB GLU A 7 35.561 16.371 -13.486 1.00 0.00 C ATOM 101 CG GLU A 7 36.448 16.528 -14.726 1.00 0.00 C ATOM 102 CD GLU A 7 35.983 15.630 -15.878 1.00 0.00 C ATOM 103 OE1 GLU A 7 35.135 14.776 -15.663 1.00 0.00 O ATOM 104 OE2 GLU A 7 36.490 15.812 -16.972 1.00 0.00 O ATOM 0 H GLU A 7 37.661 16.086 -12.111 1.00 0.00 H new ATOM 0 HA GLU A 7 35.973 18.368 -12.804 1.00 0.00 H new ATOM 0 HB2 GLU A 7 35.620 15.349 -13.111 1.00 0.00 H new ATOM 0 HB3 GLU A 7 34.519 16.555 -13.746 1.00 0.00 H new ATOM 0 HG2 GLU A 7 36.438 17.569 -15.050 1.00 0.00 H new ATOM 0 HG3 GLU A 7 37.479 16.284 -14.469 1.00 0.00 H new ATOM 111 N ILE A 8 33.973 17.980 -11.245 1.00 0.00 N ATOM 112 CA ILE A 8 33.072 18.041 -10.099 1.00 0.00 C ATOM 113 C ILE A 8 32.203 16.776 -10.052 1.00 0.00 C ATOM 114 O ILE A 8 31.795 16.286 -11.106 1.00 0.00 O ATOM 115 CB ILE A 8 32.183 19.287 -10.234 1.00 0.00 C ATOM 116 CG1 ILE A 8 33.063 20.539 -10.267 1.00 0.00 C ATOM 117 CG2 ILE A 8 31.214 19.394 -9.053 1.00 0.00 C ATOM 118 CD1 ILE A 8 32.211 21.757 -10.633 1.00 0.00 C ATOM 0 H ILE A 8 33.675 18.526 -12.053 1.00 0.00 H new ATOM 0 HA ILE A 8 33.649 18.101 -9.176 1.00 0.00 H new ATOM 0 HB ILE A 8 31.609 19.202 -11.157 1.00 0.00 H new ATOM 0 HG12 ILE A 8 33.534 20.691 -9.296 1.00 0.00 H new ATOM 0 HG13 ILE A 8 33.866 20.412 -10.994 1.00 0.00 H new ATOM 0 HG21 ILE A 8 30.595 20.283 -9.170 1.00 0.00 H new ATOM 0 HG22 ILE A 8 30.577 18.510 -9.024 1.00 0.00 H new ATOM 0 HG23 ILE A 8 31.779 19.465 -8.124 1.00 0.00 H new ATOM 0 HD11 ILE A 8 32.840 22.647 -10.656 1.00 0.00 H new ATOM 0 HD12 ILE A 8 31.761 21.605 -11.614 1.00 0.00 H new ATOM 0 HD13 ILE A 8 31.424 21.887 -9.890 1.00 0.00 H new ATOM 130 N PRO A 9 31.906 16.231 -8.887 1.00 0.00 N ATOM 131 CA PRO A 9 31.020 15.026 -8.791 1.00 0.00 C ATOM 132 C PRO A 9 29.584 15.320 -9.222 1.00 0.00 C ATOM 133 O PRO A 9 29.085 16.431 -9.043 1.00 0.00 O ATOM 134 CB PRO A 9 31.077 14.619 -7.314 1.00 0.00 C ATOM 135 CG PRO A 9 31.495 15.847 -6.583 1.00 0.00 C ATOM 136 CD PRO A 9 32.387 16.624 -7.546 1.00 0.00 C ATOM 0 HA PRO A 9 31.358 14.234 -9.460 1.00 0.00 H new ATOM 0 HB2 PRO A 9 30.106 14.265 -6.966 1.00 0.00 H new ATOM 0 HB3 PRO A 9 31.787 13.807 -7.157 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.629 16.440 -6.288 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.034 15.594 -5.670 1.00 0.00 H new ATOM 0 HD2 PRO A 9 32.298 17.699 -7.391 1.00 0.00 H new ATOM 0 HD3 PRO A 9 33.438 16.368 -7.409 1.00 0.00 H new ATOM 144 N PHE A 10 28.927 14.312 -9.792 1.00 0.00 N ATOM 145 CA PHE A 10 27.529 14.438 -10.192 1.00 0.00 C ATOM 146 C PHE A 10 26.671 14.865 -8.995 1.00 0.00 C ATOM 147 O PHE A 10 26.970 14.476 -7.865 1.00 0.00 O ATOM 148 CB PHE A 10 27.024 13.106 -10.754 1.00 0.00 C ATOM 149 CG PHE A 10 25.989 13.271 -11.842 1.00 0.00 C ATOM 150 CD1 PHE A 10 26.297 14.002 -12.996 1.00 0.00 C ATOM 151 CD2 PHE A 10 24.721 12.696 -11.697 1.00 0.00 C ATOM 152 CE1 PHE A 10 25.338 14.158 -14.004 1.00 0.00 C ATOM 153 CE2 PHE A 10 23.762 12.851 -12.705 1.00 0.00 C ATOM 154 CZ PHE A 10 24.070 13.582 -13.858 1.00 0.00 C ATOM 0 H PHE A 10 29.341 13.400 -9.987 1.00 0.00 H new ATOM 0 HA PHE A 10 27.452 15.201 -10.966 1.00 0.00 H new ATOM 0 HB2 PHE A 10 27.869 12.542 -11.149 1.00 0.00 H new ATOM 0 HB3 PHE A 10 26.598 12.516 -9.943 1.00 0.00 H new ATOM 0 HD1 PHE A 10 27.275 14.446 -13.109 1.00 0.00 H new ATOM 0 HD2 PHE A 10 24.482 12.133 -10.807 1.00 0.00 H new ATOM 0 HE1 PHE A 10 25.576 14.722 -14.894 1.00 0.00 H new ATOM 0 HE2 PHE A 10 22.784 12.406 -12.593 1.00 0.00 H new ATOM 0 HZ PHE A 10 23.330 13.702 -14.635 1.00 0.00 H new ATOM 164 N PRO A 11 25.624 15.638 -9.198 1.00 0.00 N ATOM 165 CA PRO A 11 24.880 16.250 -8.048 1.00 0.00 C ATOM 166 C PRO A 11 24.361 15.285 -6.965 1.00 0.00 C ATOM 167 O PRO A 11 24.297 15.714 -5.808 1.00 0.00 O ATOM 168 CB PRO A 11 23.693 16.967 -8.703 1.00 0.00 C ATOM 169 CG PRO A 11 24.065 17.162 -10.131 1.00 0.00 C ATOM 170 CD PRO A 11 25.019 16.027 -10.489 1.00 0.00 C ATOM 0 HA PRO A 11 25.571 16.887 -7.496 1.00 0.00 H new ATOM 0 HB2 PRO A 11 22.783 16.374 -8.615 1.00 0.00 H new ATOM 0 HB3 PRO A 11 23.499 17.923 -8.217 1.00 0.00 H new ATOM 0 HG2 PRO A 11 23.181 17.141 -10.768 1.00 0.00 H new ATOM 0 HG3 PRO A 11 24.542 18.131 -10.279 1.00 0.00 H new ATOM 0 HD2 PRO A 11 24.489 15.192 -10.948 1.00 0.00 H new ATOM 0 HD3 PRO A 11 25.777 16.354 -11.201 1.00 0.00 H new ATOM 178 N PRO A 12 23.993 14.043 -7.247 1.00 0.00 N ATOM 179 CA PRO A 12 23.547 13.113 -6.156 1.00 0.00 C ATOM 180 C PRO A 12 24.617 12.933 -5.081 1.00 0.00 C ATOM 181 O PRO A 12 25.800 12.806 -5.388 1.00 0.00 O ATOM 182 CB PRO A 12 23.269 11.788 -6.871 1.00 0.00 C ATOM 183 CG PRO A 12 23.014 12.152 -8.292 1.00 0.00 C ATOM 184 CD PRO A 12 23.843 13.403 -8.569 1.00 0.00 C ATOM 0 HA PRO A 12 22.674 13.502 -5.632 1.00 0.00 H new ATOM 0 HB2 PRO A 12 24.118 11.110 -6.785 1.00 0.00 H new ATOM 0 HB3 PRO A 12 22.409 11.279 -6.435 1.00 0.00 H new ATOM 0 HG2 PRO A 12 23.302 11.339 -8.959 1.00 0.00 H new ATOM 0 HG3 PRO A 12 21.954 12.343 -8.460 1.00 0.00 H new ATOM 0 HD2 PRO A 12 24.812 13.151 -9.001 1.00 0.00 H new ATOM 0 HD3 PRO A 12 23.341 14.064 -9.276 1.00 0.00 H new ATOM 192 N THR A 13 24.198 12.954 -3.821 1.00 0.00 N ATOM 193 CA THR A 13 25.104 12.678 -2.708 1.00 0.00 C ATOM 194 C THR A 13 25.691 11.265 -2.760 1.00 0.00 C ATOM 195 O THR A 13 26.789 11.019 -2.252 1.00 0.00 O ATOM 196 CB THR A 13 24.361 12.869 -1.383 1.00 0.00 C ATOM 197 OG1 THR A 13 23.741 14.146 -1.373 1.00 0.00 O ATOM 198 CG2 THR A 13 25.348 12.775 -0.216 1.00 0.00 C ATOM 0 H THR A 13 23.238 13.159 -3.543 1.00 0.00 H new ATOM 0 HA THR A 13 25.935 13.379 -2.788 1.00 0.00 H new ATOM 0 HB THR A 13 23.605 12.091 -1.278 1.00 0.00 H new ATOM 0 HG1 THR A 13 23.263 14.271 -0.527 1.00 0.00 H new ATOM 0 HG21 THR A 13 24.814 12.912 0.724 1.00 0.00 H new ATOM 0 HG22 THR A 13 25.827 11.796 -0.222 1.00 0.00 H new ATOM 0 HG23 THR A 13 26.107 13.551 -0.318 1.00 0.00 H new ATOM 206 N SER A 14 24.949 10.323 -3.344 1.00 0.00 N ATOM 207 CA SER A 14 25.295 8.916 -3.182 1.00 0.00 C ATOM 208 C SER A 14 26.693 8.616 -3.707 1.00 0.00 C ATOM 209 O SER A 14 27.451 7.867 -3.079 1.00 0.00 O ATOM 210 CB SER A 14 24.281 8.045 -3.925 1.00 0.00 C ATOM 211 OG SER A 14 22.972 8.364 -3.473 1.00 0.00 O ATOM 0 H SER A 14 24.126 10.504 -3.919 1.00 0.00 H new ATOM 0 HA SER A 14 25.275 8.691 -2.116 1.00 0.00 H new ATOM 0 HB2 SER A 14 24.358 8.212 -4.999 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.492 6.990 -3.750 1.00 0.00 H new ATOM 0 HG SER A 14 22.318 7.810 -3.947 1.00 0.00 H new ATOM 217 N ILE A 15 27.050 9.220 -4.840 1.00 0.00 N ATOM 218 CA ILE A 15 28.388 8.997 -5.385 1.00 0.00 C ATOM 219 C ILE A 15 29.467 9.461 -4.406 1.00 0.00 C ATOM 220 O ILE A 15 30.538 8.857 -4.329 1.00 0.00 O ATOM 221 CB ILE A 15 28.549 9.688 -6.744 1.00 0.00 C ATOM 222 CG1 ILE A 15 28.433 11.204 -6.583 1.00 0.00 C ATOM 223 CG2 ILE A 15 27.460 9.191 -7.699 1.00 0.00 C ATOM 224 CD1 ILE A 15 28.747 11.888 -7.914 1.00 0.00 C ATOM 0 H ILE A 15 26.455 9.846 -5.382 1.00 0.00 H new ATOM 0 HA ILE A 15 28.512 7.924 -5.535 1.00 0.00 H new ATOM 0 HB ILE A 15 29.532 9.450 -7.150 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.428 11.469 -6.255 1.00 0.00 H new ATOM 0 HG13 ILE A 15 29.122 11.552 -5.813 1.00 0.00 H new ATOM 0 HG21 ILE A 15 27.573 9.681 -8.666 1.00 0.00 H new ATOM 0 HG22 ILE A 15 27.552 8.112 -7.826 1.00 0.00 H new ATOM 0 HG23 ILE A 15 26.479 9.425 -7.286 1.00 0.00 H new ATOM 0 HD11 ILE A 15 28.664 12.968 -7.796 1.00 0.00 H new ATOM 0 HD12 ILE A 15 29.761 11.634 -8.223 1.00 0.00 H new ATOM 0 HD13 ILE A 15 28.041 11.550 -8.672 1.00 0.00 H new ATOM 236 N LEU A 16 29.179 10.512 -3.632 1.00 0.00 N ATOM 237 CA LEU A 16 30.121 10.949 -2.607 1.00 0.00 C ATOM 238 C LEU A 16 30.370 9.842 -1.587 1.00 0.00 C ATOM 239 O LEU A 16 31.490 9.675 -1.099 1.00 0.00 O ATOM 240 CB LEU A 16 29.581 12.193 -1.897 1.00 0.00 C ATOM 241 CG LEU A 16 30.644 12.738 -0.940 1.00 0.00 C ATOM 242 CD1 LEU A 16 31.795 13.342 -1.746 1.00 0.00 C ATOM 243 CD2 LEU A 16 30.023 13.822 -0.054 1.00 0.00 C ATOM 0 H LEU A 16 28.322 11.062 -3.695 1.00 0.00 H new ATOM 0 HA LEU A 16 31.066 11.189 -3.094 1.00 0.00 H new ATOM 0 HB2 LEU A 16 29.311 12.954 -2.629 1.00 0.00 H new ATOM 0 HB3 LEU A 16 28.674 11.945 -1.346 1.00 0.00 H new ATOM 0 HG LEU A 16 31.021 11.927 -0.317 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.552 13.730 -1.065 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.237 12.574 -2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.417 14.153 -2.368 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.779 14.211 0.628 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.647 14.632 -0.679 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.201 13.395 0.520 1.00 0.00 H new ATOM 255 N LEU A 17 29.329 9.063 -1.282 1.00 0.00 N ATOM 256 CA LEU A 17 29.513 7.916 -0.399 1.00 0.00 C ATOM 257 C LEU A 17 30.514 6.927 -0.995 1.00 0.00 C ATOM 258 O LEU A 17 31.323 6.339 -0.274 1.00 0.00 O ATOM 259 CB LEU A 17 28.174 7.213 -0.162 1.00 0.00 C ATOM 260 CG LEU A 17 28.351 6.110 0.884 1.00 0.00 C ATOM 261 CD1 LEU A 17 28.606 6.741 2.254 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.080 5.260 0.945 1.00 0.00 C ATOM 0 H LEU A 17 28.378 9.201 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 17 29.904 8.278 0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.429 7.933 0.177 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.805 6.787 -1.095 1.00 0.00 H new ATOM 0 HG LEU A 17 29.199 5.482 0.610 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.732 5.955 2.999 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.509 7.349 2.212 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.758 7.369 2.529 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.204 4.474 1.689 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.234 5.890 1.220 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.896 4.810 -0.031 1.00 0.00 H new ATOM 274 N LEU A 18 30.480 6.770 -2.321 1.00 0.00 N ATOM 275 CA LEU A 18 31.442 5.890 -2.978 1.00 0.00 C ATOM 276 C LEU A 18 32.871 6.372 -2.757 1.00 0.00 C ATOM 277 O LEU A 18 33.784 5.564 -2.574 1.00 0.00 O ATOM 278 CB LEU A 18 31.155 5.804 -4.480 1.00 0.00 C ATOM 279 CG LEU A 18 29.714 5.338 -4.711 1.00 0.00 C ATOM 280 CD1 LEU A 18 29.408 5.352 -6.209 1.00 0.00 C ATOM 281 CD2 LEU A 18 29.541 3.912 -4.178 1.00 0.00 C ATOM 0 H LEU A 18 29.815 7.228 -2.944 1.00 0.00 H new ATOM 0 HA LEU A 18 31.337 4.899 -2.535 1.00 0.00 H new ATOM 0 HB2 LEU A 18 31.310 6.778 -4.945 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.851 5.111 -4.953 1.00 0.00 H new ATOM 0 HG LEU A 18 29.032 6.009 -4.188 1.00 0.00 H new ATOM 0 HD11 LEU A 18 28.383 5.021 -6.374 1.00 0.00 H new ATOM 0 HD12 LEU A 18 29.529 6.364 -6.596 1.00 0.00 H new ATOM 0 HD13 LEU A 18 30.094 4.682 -6.727 1.00 0.00 H new ATOM 0 HD21 LEU A 18 28.515 3.584 -4.344 1.00 0.00 H new ATOM 0 HD22 LEU A 18 30.225 3.243 -4.700 1.00 0.00 H new ATOM 0 HD23 LEU A 18 29.760 3.894 -3.110 1.00 0.00 H new ATOM 293 N LEU A 19 33.062 7.693 -2.739 1.00 0.00 N ATOM 294 CA LEU A 19 34.381 8.240 -2.418 1.00 0.00 C ATOM 295 C LEU A 19 34.821 7.835 -1.013 1.00 0.00 C ATOM 296 O LEU A 19 36.007 7.609 -0.768 1.00 0.00 O ATOM 297 CB LEU A 19 34.389 9.773 -2.542 1.00 0.00 C ATOM 298 CG LEU A 19 34.613 10.240 -3.992 1.00 0.00 C ATOM 299 CD1 LEU A 19 36.024 9.869 -4.456 1.00 0.00 C ATOM 300 CD2 LEU A 19 33.580 9.617 -4.939 1.00 0.00 C ATOM 0 H LEU A 19 32.341 8.387 -2.937 1.00 0.00 H new ATOM 0 HA LEU A 19 35.086 7.825 -3.138 1.00 0.00 H new ATOM 0 HB2 LEU A 19 33.442 10.170 -2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 19 35.173 10.183 -1.905 1.00 0.00 H new ATOM 0 HG LEU A 19 34.496 11.323 -4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 19 36.169 10.205 -5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.758 10.350 -3.809 1.00 0.00 H new ATOM 0 HD13 LEU A 19 36.151 8.788 -4.407 1.00 0.00 H new ATOM 0 HD21 LEU A 19 33.762 9.965 -5.956 1.00 0.00 H new ATOM 0 HD22 LEU A 19 33.665 8.531 -4.906 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.578 9.912 -4.629 1.00 0.00 H new ATOM 312 N ALA A 20 33.860 7.703 -0.095 1.00 0.00 N ATOM 313 CA ALA A 20 34.181 7.241 1.252 1.00 0.00 C ATOM 314 C ALA A 20 34.770 5.834 1.209 1.00 0.00 C ATOM 315 O ALA A 20 35.737 5.528 1.913 1.00 0.00 O ATOM 316 CB ALA A 20 32.920 7.240 2.118 1.00 0.00 C ATOM 0 H ALA A 20 32.874 7.905 -0.257 1.00 0.00 H new ATOM 0 HA ALA A 20 34.918 7.919 1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 20 33.168 6.894 3.121 1.00 0.00 H new ATOM 0 HB2 ALA A 20 32.515 8.251 2.172 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.177 6.575 1.678 1.00 0.00 H new ATOM 322 N CYS A 21 34.211 4.991 0.344 1.00 0.00 N ATOM 323 CA CYS A 21 34.758 3.650 0.168 1.00 0.00 C ATOM 324 C CYS A 21 36.203 3.725 -0.317 1.00 0.00 C ATOM 325 O CYS A 21 37.062 2.960 0.128 1.00 0.00 O ATOM 326 CB CYS A 21 33.914 2.870 -0.843 1.00 0.00 C ATOM 327 SG CYS A 21 32.224 2.705 -0.218 1.00 0.00 S ATOM 0 H CYS A 21 33.398 5.206 -0.234 1.00 0.00 H new ATOM 0 HA CYS A 21 34.735 3.136 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 21 33.909 3.385 -1.803 1.00 0.00 H new ATOM 0 HB3 CYS A 21 34.348 1.885 -1.012 1.00 0.00 H new ATOM 0 HG CYS A 21 31.506 2.045 -1.077 1.00 0.00 H new ATOM 333 N ILE A 22 36.480 4.674 -1.213 1.00 0.00 N ATOM 334 CA ILE A 22 37.848 4.863 -1.684 1.00 0.00 C ATOM 335 C ILE A 22 38.783 5.202 -0.522 1.00 0.00 C ATOM 336 O ILE A 22 39.941 4.785 -0.512 1.00 0.00 O ATOM 337 CB ILE A 22 37.894 5.987 -2.731 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.906 5.703 -3.875 1.00 0.00 C ATOM 339 CG2 ILE A 22 39.308 6.108 -3.307 1.00 0.00 C ATOM 340 CD1 ILE A 22 37.184 4.352 -4.552 1.00 0.00 C ATOM 0 H ILE A 22 35.792 5.309 -1.618 1.00 0.00 H new ATOM 0 HA ILE A 22 38.183 3.931 -2.138 1.00 0.00 H new ATOM 0 HB ILE A 22 37.614 6.920 -2.242 1.00 0.00 H new ATOM 0 HG12 ILE A 22 35.888 5.711 -3.485 1.00 0.00 H new ATOM 0 HG13 ILE A 22 36.970 6.500 -4.616 1.00 0.00 H new ATOM 0 HG21 ILE A 22 39.332 6.907 -4.048 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.009 6.337 -2.505 1.00 0.00 H new ATOM 0 HG23 ILE A 22 39.590 5.167 -3.779 1.00 0.00 H new ATOM 0 HD11 ILE A 22 36.463 4.192 -5.354 1.00 0.00 H new ATOM 0 HD12 ILE A 22 38.193 4.353 -4.965 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.094 3.552 -3.818 1.00 0.00 H new ATOM 352 N PHE A 23 38.276 5.940 0.470 1.00 0.00 N ATOM 353 CA PHE A 23 39.087 6.232 1.650 1.00 0.00 C ATOM 354 C PHE A 23 39.502 4.946 2.358 1.00 0.00 C ATOM 355 O PHE A 23 40.624 4.834 2.858 1.00 0.00 O ATOM 356 CB PHE A 23 38.313 7.125 2.620 1.00 0.00 C ATOM 357 CG PHE A 23 39.149 7.622 3.776 1.00 0.00 C ATOM 358 CD1 PHE A 23 39.925 8.778 3.632 1.00 0.00 C ATOM 359 CD2 PHE A 23 39.149 6.926 4.991 1.00 0.00 C ATOM 360 CE1 PHE A 23 40.700 9.239 4.703 1.00 0.00 C ATOM 361 CE2 PHE A 23 39.924 7.387 6.062 1.00 0.00 C ATOM 362 CZ PHE A 23 40.699 8.543 5.917 1.00 0.00 C ATOM 0 H PHE A 23 37.336 6.335 0.480 1.00 0.00 H new ATOM 0 HA PHE A 23 39.985 6.754 1.319 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.915 7.981 2.075 1.00 0.00 H new ATOM 0 HB3 PHE A 23 37.460 6.570 3.010 1.00 0.00 H new ATOM 0 HD1 PHE A 23 39.926 9.314 2.695 1.00 0.00 H new ATOM 0 HD2 PHE A 23 38.551 6.033 5.102 1.00 0.00 H new ATOM 0 HE1 PHE A 23 41.298 10.131 4.592 1.00 0.00 H new ATOM 0 HE2 PHE A 23 39.924 6.851 6.999 1.00 0.00 H new ATOM 0 HZ PHE A 23 41.297 8.898 6.743 1.00 0.00 H new ATOM 372 N LEU A 24 38.606 3.954 2.368 1.00 0.00 N ATOM 373 CA LEU A 24 38.965 2.657 2.934 1.00 0.00 C ATOM 374 C LEU A 24 40.138 2.039 2.177 1.00 0.00 C ATOM 375 O LEU A 24 41.017 1.411 2.775 1.00 0.00 O ATOM 376 CB LEU A 24 37.766 1.703 2.888 1.00 0.00 C ATOM 377 CG LEU A 24 36.572 2.327 3.619 1.00 0.00 C ATOM 378 CD1 LEU A 24 35.357 1.409 3.482 1.00 0.00 C ATOM 379 CD2 LEU A 24 36.906 2.499 5.104 1.00 0.00 C ATOM 0 H LEU A 24 37.656 4.022 2.002 1.00 0.00 H new ATOM 0 HA LEU A 24 39.260 2.815 3.971 1.00 0.00 H new ATOM 0 HB2 LEU A 24 37.499 1.491 1.853 1.00 0.00 H new ATOM 0 HB3 LEU A 24 38.030 0.752 3.350 1.00 0.00 H new ATOM 0 HG LEU A 24 36.352 3.300 3.181 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.507 1.851 4.001 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.113 1.284 2.427 1.00 0.00 H new ATOM 0 HD13 LEU A 24 35.584 0.437 3.920 1.00 0.00 H new ATOM 0 HD21 LEU A 24 36.054 2.943 5.619 1.00 0.00 H new ATOM 0 HD22 LEU A 24 37.128 1.526 5.542 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.773 3.151 5.209 1.00 0.00 H new ATOM 391 N ILE A 25 40.177 2.250 0.859 1.00 0.00 N ATOM 392 CA ILE A 25 41.316 1.776 0.077 1.00 0.00 C ATOM 393 C ILE A 25 42.610 2.434 0.555 1.00 0.00 C ATOM 394 O ILE A 25 43.666 1.799 0.577 1.00 0.00 O ATOM 395 CB ILE A 25 41.109 2.053 -1.418 1.00 0.00 C ATOM 396 CG1 ILE A 25 39.787 1.432 -1.880 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.253 1.428 -2.221 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.497 1.858 -3.321 1.00 0.00 C ATOM 0 H ILE A 25 39.454 2.732 0.325 1.00 0.00 H new ATOM 0 HA ILE A 25 41.394 0.699 0.222 1.00 0.00 H new ATOM 0 HB ILE A 25 41.088 3.131 -1.579 1.00 0.00 H new ATOM 0 HG12 ILE A 25 39.841 0.345 -1.815 1.00 0.00 H new ATOM 0 HG13 ILE A 25 38.976 1.750 -1.225 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.103 1.626 -3.282 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.201 1.861 -1.901 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.270 0.351 -2.052 1.00 0.00 H new ATOM 0 HD11 ILE A 25 38.556 1.416 -3.649 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.424 2.944 -3.372 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.304 1.518 -3.970 1.00 0.00 H new ATOM 410 N LYS A 26 42.528 3.703 0.965 1.00 0.00 N ATOM 411 CA LYS A 26 43.705 4.370 1.518 1.00 0.00 C ATOM 412 C LYS A 26 44.216 3.637 2.757 1.00 0.00 C ATOM 413 O LYS A 26 45.424 3.560 2.986 1.00 0.00 O ATOM 414 CB LYS A 26 43.379 5.822 1.876 1.00 0.00 C ATOM 415 CG LYS A 26 44.664 6.546 2.282 1.00 0.00 C ATOM 416 CD LYS A 26 44.330 7.975 2.721 1.00 0.00 C ATOM 417 CE LYS A 26 45.626 8.746 2.978 1.00 0.00 C ATOM 418 NZ LYS A 26 46.161 8.386 4.321 1.00 0.00 N ATOM 0 H LYS A 26 41.684 4.274 0.926 1.00 0.00 H new ATOM 0 HA LYS A 26 44.485 4.356 0.757 1.00 0.00 H new ATOM 0 HB2 LYS A 26 42.919 6.324 1.024 1.00 0.00 H new ATOM 0 HB3 LYS A 26 42.657 5.854 2.692 1.00 0.00 H new ATOM 0 HG2 LYS A 26 45.154 6.010 3.095 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.363 6.565 1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 26 43.743 8.476 1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.720 7.956 3.624 1.00 0.00 H new ATOM 0 HE2 LYS A 26 46.360 8.511 2.207 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.440 9.819 2.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 47.042 8.910 4.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.462 8.632 5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 46.353 7.365 4.356 1.00 0.00 H new ATOM 432 N ILE A 27 43.297 3.064 3.539 1.00 0.00 N ATOM 433 CA ILE A 27 43.710 2.249 4.680 1.00 0.00 C ATOM 434 C ILE A 27 44.545 1.056 4.218 1.00 0.00 C ATOM 435 O ILE A 27 45.516 0.671 4.875 1.00 0.00 O ATOM 436 CB ILE A 27 42.487 1.743 5.458 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.554 2.905 5.835 1.00 0.00 C ATOM 438 CG2 ILE A 27 42.951 1.034 6.734 1.00 0.00 C ATOM 439 CD1 ILE A 27 42.286 3.957 6.677 1.00 0.00 C ATOM 0 H ILE A 27 42.289 3.146 3.408 1.00 0.00 H new ATOM 0 HA ILE A 27 44.315 2.877 5.334 1.00 0.00 H new ATOM 0 HB ILE A 27 41.938 1.049 4.821 1.00 0.00 H new ATOM 0 HG12 ILE A 27 41.163 3.369 4.929 1.00 0.00 H new ATOM 0 HG13 ILE A 27 40.699 2.522 6.391 1.00 0.00 H new ATOM 0 HG21 ILE A 27 42.083 0.675 7.287 1.00 0.00 H new ATOM 0 HG22 ILE A 27 43.588 0.190 6.470 1.00 0.00 H new ATOM 0 HG23 ILE A 27 43.513 1.732 7.355 1.00 0.00 H new ATOM 0 HD11 ILE A 27 41.599 4.765 6.927 1.00 0.00 H new ATOM 0 HD12 ILE A 27 42.654 3.497 7.594 1.00 0.00 H new ATOM 0 HD13 ILE A 27 43.126 4.357 6.109 1.00 0.00 H new ATOM 451 N LEU A 28 44.190 0.493 3.059 1.00 0.00 N ATOM 452 CA LEU A 28 45.005 -0.572 2.479 1.00 0.00 C ATOM 453 C LEU A 28 46.426 -0.088 2.193 1.00 0.00 C ATOM 454 O LEU A 28 47.381 -0.857 2.281 1.00 0.00 O ATOM 455 CB LEU A 28 44.370 -1.094 1.188 1.00 0.00 C ATOM 456 CG LEU A 28 45.092 -2.368 0.744 1.00 0.00 C ATOM 457 CD1 LEU A 28 44.724 -3.518 1.684 1.00 0.00 C ATOM 458 CD2 LEU A 28 44.668 -2.723 -0.683 1.00 0.00 C ATOM 0 H LEU A 28 43.365 0.750 2.517 1.00 0.00 H new ATOM 0 HA LEU A 28 45.054 -1.382 3.207 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.312 -1.300 1.348 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.433 -0.336 0.407 1.00 0.00 H new ATOM 0 HG LEU A 28 46.169 -2.204 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 28 45.238 -4.425 1.368 1.00 0.00 H new ATOM 0 HD12 LEU A 28 45.024 -3.267 2.701 1.00 0.00 H new ATOM 0 HD13 LEU A 28 43.647 -3.682 1.654 1.00 0.00 H new ATOM 0 HD21 LEU A 28 45.182 -3.630 -1.000 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.591 -2.887 -0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 28 44.929 -1.905 -1.354 1.00 0.00 H new ATOM 470 N ALA A 29 46.561 1.189 1.835 1.00 0.00 N ATOM 471 CA ALA A 29 47.881 1.785 1.675 1.00 0.00 C ATOM 472 C ALA A 29 48.652 1.793 2.993 1.00 0.00 C ATOM 473 O ALA A 29 49.864 1.568 3.020 1.00 0.00 O ATOM 474 CB ALA A 29 47.746 3.218 1.157 1.00 0.00 C ATOM 0 H ALA A 29 45.782 1.821 1.653 1.00 0.00 H new ATOM 0 HA ALA A 29 48.435 1.181 0.956 1.00 0.00 H new ATOM 0 HB1 ALA A 29 48.737 3.657 1.040 1.00 0.00 H new ATOM 0 HB2 ALA A 29 47.236 3.210 0.194 1.00 0.00 H new ATOM 0 HB3 ALA A 29 47.169 3.809 1.868 1.00 0.00 H new ATOM 480 N ALA A 30 47.939 2.032 4.092 1.00 0.00 N ATOM 481 CA ALA A 30 48.582 2.055 5.402 1.00 0.00 C ATOM 482 C ALA A 30 49.233 0.709 5.708 1.00 0.00 C ATOM 483 O ALA A 30 50.334 0.653 6.263 1.00 0.00 O ATOM 484 CB ALA A 30 47.551 2.382 6.484 1.00 0.00 C ATOM 0 H ALA A 30 46.935 2.209 4.102 1.00 0.00 H new ATOM 0 HA ALA A 30 49.355 2.823 5.391 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.039 2.397 7.459 1.00 0.00 H new ATOM 0 HB2 ALA A 30 47.110 3.359 6.283 1.00 0.00 H new ATOM 0 HB3 ALA A 30 46.768 1.623 6.482 1.00 0.00 H new ATOM 490 N SER A 31 48.571 -0.374 5.305 1.00 0.00 N ATOM 491 CA SER A 31 49.167 -1.698 5.461 1.00 0.00 C ATOM 492 C SER A 31 50.479 -1.798 4.681 1.00 0.00 C ATOM 493 O SER A 31 51.426 -2.449 5.126 1.00 0.00 O ATOM 494 CB SER A 31 48.197 -2.781 4.980 1.00 0.00 C ATOM 495 OG SER A 31 48.209 -2.834 3.561 1.00 0.00 O ATOM 0 H SER A 31 47.645 -0.364 4.878 1.00 0.00 H new ATOM 0 HA SER A 31 49.376 -1.851 6.520 1.00 0.00 H new ATOM 0 HB2 SER A 31 48.482 -3.749 5.393 1.00 0.00 H new ATOM 0 HB3 SER A 31 47.190 -2.567 5.338 1.00 0.00 H new ATOM 0 HG SER A 31 47.564 -2.189 3.204 1.00 0.00 H new ATOM 501 N ALA A 32 50.553 -1.119 3.534 1.00 0.00 N ATOM 502 CA ALA A 32 51.786 -1.121 2.756 1.00 0.00 C ATOM 503 C ALA A 32 52.927 -0.510 3.560 1.00 0.00 C ATOM 504 O ALA A 32 54.052 -1.016 3.545 1.00 0.00 O ATOM 505 CB ALA A 32 51.589 -0.332 1.460 1.00 0.00 C ATOM 0 H ALA A 32 49.790 -0.573 3.133 1.00 0.00 H new ATOM 0 HA ALA A 32 52.040 -2.153 2.515 1.00 0.00 H new ATOM 0 HB1 ALA A 32 52.515 -0.339 0.885 1.00 0.00 H new ATOM 0 HB2 ALA A 32 50.794 -0.791 0.872 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.317 0.696 1.698 1.00 0.00 H new ATOM 511 N LEU A 33 52.629 0.569 4.286 1.00 0.00 N ATOM 512 CA LEU A 33 53.648 1.187 5.129 1.00 0.00 C ATOM 513 C LEU A 33 54.168 0.198 6.170 1.00 0.00 C ATOM 514 O LEU A 33 55.359 0.193 6.490 1.00 0.00 O ATOM 515 CB LEU A 33 53.065 2.413 5.837 1.00 0.00 C ATOM 516 CG LEU A 33 52.529 3.411 4.807 1.00 0.00 C ATOM 517 CD1 LEU A 33 51.871 4.586 5.533 1.00 0.00 C ATOM 518 CD2 LEU A 33 53.681 3.938 3.946 1.00 0.00 C ATOM 0 H LEU A 33 51.715 1.022 4.307 1.00 0.00 H new ATOM 0 HA LEU A 33 54.478 1.491 4.492 1.00 0.00 H new ATOM 0 HB2 LEU A 33 52.264 2.107 6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 33 53.832 2.887 6.450 1.00 0.00 H new ATOM 0 HG LEU A 33 51.799 2.911 4.171 1.00 0.00 H new ATOM 0 HD11 LEU A 33 51.489 5.298 4.801 1.00 0.00 H new ATOM 0 HD12 LEU A 33 51.048 4.220 6.147 1.00 0.00 H new ATOM 0 HD13 LEU A 33 52.607 5.079 6.169 1.00 0.00 H new ATOM 0 HD21 LEU A 33 53.294 4.648 3.215 1.00 0.00 H new ATOM 0 HD22 LEU A 33 54.413 4.436 4.582 1.00 0.00 H new ATOM 0 HD23 LEU A 33 54.157 3.106 3.427 1.00 0.00 H new ATOM 530 N TRP A 34 53.282 -0.667 6.674 1.00 0.00 N ATOM 531 CA TRP A 34 53.729 -1.739 7.561 1.00 0.00 C ATOM 532 C TRP A 34 54.744 -2.646 6.865 1.00 0.00 C ATOM 533 O TRP A 34 55.672 -3.154 7.495 1.00 0.00 O ATOM 534 CB TRP A 34 52.537 -2.572 8.033 1.00 0.00 C ATOM 535 CG TRP A 34 52.874 -3.514 9.145 1.00 0.00 C ATOM 536 CD1 TRP A 34 52.804 -3.219 10.462 1.00 0.00 C ATOM 537 CD2 TRP A 34 53.333 -4.896 9.058 1.00 0.00 C ATOM 538 NE1 TRP A 34 53.189 -4.328 11.192 1.00 0.00 N ATOM 539 CE2 TRP A 34 53.525 -5.388 10.373 1.00 0.00 C ATOM 540 CE3 TRP A 34 53.598 -5.759 7.981 1.00 0.00 C ATOM 541 CZ2 TRP A 34 53.966 -6.692 10.607 1.00 0.00 C ATOM 542 CZ3 TRP A 34 54.040 -7.071 8.214 1.00 0.00 C ATOM 543 CH2 TRP A 34 54.224 -7.537 9.523 1.00 0.00 C ATOM 0 H TRP A 34 52.279 -0.647 6.489 1.00 0.00 H new ATOM 0 HA TRP A 34 54.211 -1.277 8.422 1.00 0.00 H new ATOM 0 HB2 TRP A 34 51.743 -1.902 8.362 1.00 0.00 H new ATOM 0 HB3 TRP A 34 52.145 -3.142 7.190 1.00 0.00 H new ATOM 0 HD1 TRP A 34 52.497 -2.270 10.877 1.00 0.00 H new ATOM 0 HE1 TRP A 34 53.221 -4.360 12.211 1.00 0.00 H new ATOM 0 HE3 TRP A 34 53.461 -5.411 6.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 54.107 -7.045 11.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 54.240 -7.726 7.379 1.00 0.00 H new ATOM 0 HH2 TRP A 34 54.565 -8.547 9.694 1.00 0.00 H new ATOM 554 N ALA A 35 54.592 -2.816 5.551 1.00 0.00 N ATOM 555 CA ALA A 35 55.578 -3.559 4.773 1.00 0.00 C ATOM 556 C ALA A 35 56.939 -2.869 4.811 1.00 0.00 C ATOM 557 O ALA A 35 57.981 -3.524 4.896 1.00 0.00 O ATOM 558 CB ALA A 35 55.111 -3.687 3.323 1.00 0.00 C ATOM 0 H ALA A 35 53.806 -2.454 5.011 1.00 0.00 H new ATOM 0 HA ALA A 35 55.679 -4.551 5.214 1.00 0.00 H new ATOM 0 HB1 ALA A 35 55.853 -4.243 2.750 1.00 0.00 H new ATOM 0 HB2 ALA A 35 54.158 -4.216 3.293 1.00 0.00 H new ATOM 0 HB3 ALA A 35 54.988 -2.694 2.891 1.00 0.00 H new ATOM 564 N ALA A 36 56.927 -1.538 4.785 1.00 0.00 N ATOM 565 CA ALA A 36 58.174 -0.786 4.847 1.00 0.00 C ATOM 566 C ALA A 36 58.922 -1.092 6.140 1.00 0.00 C ATOM 567 O ALA A 36 60.148 -1.196 6.146 1.00 0.00 O ATOM 568 CB ALA A 36 57.885 0.714 4.766 1.00 0.00 C ATOM 0 H ALA A 36 56.083 -0.968 4.723 1.00 0.00 H new ATOM 0 HA ALA A 36 58.796 -1.082 4.002 1.00 0.00 H new ATOM 0 HB1 ALA A 36 58.822 1.268 4.813 1.00 0.00 H new ATOM 0 HB2 ALA A 36 57.379 0.937 3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 36 57.248 1.007 5.600 1.00 0.00 H new ATOM 574 N ALA A 37 58.178 -1.237 7.236 1.00 0.00 N ATOM 575 CA ALA A 37 58.782 -1.638 8.503 1.00 0.00 C ATOM 576 C ALA A 37 59.389 -3.038 8.421 1.00 0.00 C ATOM 577 O ALA A 37 60.443 -3.299 9.013 1.00 0.00 O ATOM 578 CB ALA A 37 57.728 -1.606 9.612 1.00 0.00 C ATOM 0 H ALA A 37 57.170 -1.085 7.272 1.00 0.00 H new ATOM 0 HA ALA A 37 59.583 -0.933 8.727 1.00 0.00 H new ATOM 0 HB1 ALA A 37 58.184 -1.906 10.556 1.00 0.00 H new ATOM 0 HB2 ALA A 37 57.330 -0.596 9.706 1.00 0.00 H new ATOM 0 HB3 ALA A 37 56.919 -2.293 9.365 1.00 0.00 H new ATOM 584 N TRP A 38 58.700 -3.930 7.706 1.00 0.00 N ATOM 585 CA TRP A 38 59.188 -5.294 7.503 1.00 0.00 C ATOM 586 C TRP A 38 60.560 -5.326 6.832 1.00 0.00 C ATOM 587 O TRP A 38 61.328 -6.266 7.040 1.00 0.00 O ATOM 588 CB TRP A 38 58.191 -6.088 6.655 1.00 0.00 C ATOM 589 CG TRP A 38 58.499 -7.550 6.593 1.00 0.00 C ATOM 590 CD1 TRP A 38 57.992 -8.488 7.427 1.00 0.00 C ATOM 591 CD2 TRP A 38 59.372 -8.256 5.664 1.00 0.00 C ATOM 592 NE1 TRP A 38 58.498 -9.724 7.069 1.00 0.00 N ATOM 593 CE2 TRP A 38 59.353 -9.635 5.989 1.00 0.00 C ATOM 594 CE3 TRP A 38 60.169 -7.841 4.584 1.00 0.00 C ATOM 595 CZ2 TRP A 38 60.102 -10.567 5.265 1.00 0.00 C ATOM 596 CZ3 TRP A 38 60.922 -8.773 3.855 1.00 0.00 C ATOM 597 CH2 TRP A 38 60.889 -10.132 4.194 1.00 0.00 C ATOM 0 H TRP A 38 57.805 -3.732 7.259 1.00 0.00 H new ATOM 0 HA TRP A 38 59.288 -5.747 8.489 1.00 0.00 H new ATOM 0 HB2 TRP A 38 57.189 -5.952 7.062 1.00 0.00 H new ATOM 0 HB3 TRP A 38 58.182 -5.683 5.643 1.00 0.00 H new ATOM 0 HD1 TRP A 38 57.305 -8.301 8.239 1.00 0.00 H new ATOM 0 HE1 TRP A 38 58.267 -10.596 7.545 1.00 0.00 H new ATOM 0 HE3 TRP A 38 60.202 -6.796 4.313 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 60.073 -11.614 5.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 61.531 -8.441 3.027 1.00 0.00 H new ATOM 0 HH2 TRP A 38 61.472 -10.844 3.628 1.00 0.00 H new ATOM 608 N HIS A 39 60.868 -4.308 6.030 1.00 0.00 N ATOM 609 CA HIS A 39 62.219 -4.165 5.499 1.00 0.00 C ATOM 610 C HIS A 39 63.106 -3.566 6.579 1.00 0.00 C ATOM 611 O HIS A 39 64.058 -4.197 7.038 1.00 0.00 O ATOM 612 CB HIS A 39 62.212 -3.260 4.266 1.00 0.00 C ATOM 613 CG HIS A 39 61.407 -3.813 3.122 1.00 0.00 C ATOM 614 ND1 HIS A 39 61.820 -4.919 2.396 1.00 0.00 N ATOM 615 CD2 HIS A 39 60.211 -3.427 2.568 1.00 0.00 C ATOM 616 CE1 HIS A 39 60.890 -5.159 1.455 1.00 0.00 C ATOM 617 NE2 HIS A 39 59.887 -4.278 1.515 1.00 0.00 N ATOM 0 H HIS A 39 60.212 -3.583 5.739 1.00 0.00 H new ATOM 0 HA HIS A 39 62.601 -5.142 5.204 1.00 0.00 H new ATOM 0 HB2 HIS A 39 61.813 -2.284 4.543 1.00 0.00 H new ATOM 0 HB3 HIS A 39 63.238 -3.102 3.935 1.00 0.00 H new ATOM 0 HD2 HIS A 39 59.613 -2.591 2.899 1.00 0.00 H new ATOM 0 HE1 HIS A 39 60.947 -5.965 0.738 1.00 0.00 H new ATOM 0 HE2 HIS A 39 59.061 -4.238 0.918 1.00 0.00 H new ATOM 625 N GLY A 40 62.785 -2.341 6.982 1.00 0.00 N ATOM 626 CA GLY A 40 63.342 -1.790 8.207 1.00 0.00 C ATOM 627 C GLY A 40 62.301 -0.949 8.939 1.00 0.00 C ATOM 628 O GLY A 40 61.753 0.001 8.380 1.00 0.00 O ATOM 0 H GLY A 40 62.149 -1.719 6.483 1.00 0.00 H new ATOM 0 HA2 GLY A 40 63.684 -2.598 8.853 1.00 0.00 H new ATOM 0 HA3 GLY A 40 64.213 -1.178 7.974 1.00 0.00 H new ATOM 632 N GLN A 41 62.035 -1.302 10.190 1.00 0.00 N ATOM 633 CA GLN A 41 61.309 -0.412 11.093 1.00 0.00 C ATOM 634 C GLN A 41 62.016 0.939 11.199 1.00 0.00 C ATOM 635 O GLN A 41 63.244 1.010 11.148 1.00 0.00 O ATOM 636 CB GLN A 41 61.162 -1.050 12.484 1.00 0.00 C ATOM 637 CG GLN A 41 62.520 -1.217 13.184 1.00 0.00 C ATOM 638 CD GLN A 41 63.342 -2.320 12.523 1.00 0.00 C ATOM 639 OE1 GLN A 41 62.827 -3.407 12.261 1.00 0.00 O ATOM 640 NE2 GLN A 41 64.598 -2.104 12.237 1.00 0.00 N ATOM 0 H GLN A 41 62.309 -2.194 10.603 1.00 0.00 H new ATOM 0 HA GLN A 41 60.312 -0.250 10.682 1.00 0.00 H new ATOM 0 HB2 GLN A 41 60.510 -0.431 13.100 1.00 0.00 H new ATOM 0 HB3 GLN A 41 60.681 -2.023 12.388 1.00 0.00 H new ATOM 0 HG2 GLN A 41 63.070 -0.277 13.148 1.00 0.00 H new ATOM 0 HG3 GLN A 41 62.364 -1.455 14.236 1.00 0.00 H new ATOM 0 HE21 GLN A 41 65.023 -1.203 12.455 1.00 0.00 H new ATOM 0 HE22 GLN A 41 65.154 -2.837 11.796 1.00 0.00 H new ATOM 649 N LYS A 42 61.237 2.007 11.343 1.00 0.00 N ATOM 650 CA LYS A 42 61.805 3.350 11.397 1.00 0.00 C ATOM 651 C LYS A 42 62.847 3.455 12.518 1.00 0.00 C ATOM 652 O LYS A 42 62.686 2.812 13.556 1.00 0.00 O ATOM 653 CB LYS A 42 60.698 4.386 11.615 1.00 0.00 C ATOM 654 CG LYS A 42 59.970 4.112 12.934 1.00 0.00 C ATOM 655 CD LYS A 42 58.571 4.730 12.879 1.00 0.00 C ATOM 656 CE LYS A 42 58.028 4.899 14.300 1.00 0.00 C ATOM 657 NZ LYS A 42 58.908 5.830 15.060 1.00 0.00 N ATOM 0 H LYS A 42 60.221 1.970 11.424 1.00 0.00 H new ATOM 0 HA LYS A 42 62.298 3.550 10.445 1.00 0.00 H new ATOM 0 HB2 LYS A 42 61.126 5.389 11.629 1.00 0.00 H new ATOM 0 HB3 LYS A 42 59.990 4.353 10.787 1.00 0.00 H new ATOM 0 HG2 LYS A 42 59.899 3.038 13.107 1.00 0.00 H new ATOM 0 HG3 LYS A 42 60.533 4.532 13.767 1.00 0.00 H new ATOM 0 HD2 LYS A 42 58.609 5.696 12.376 1.00 0.00 H new ATOM 0 HD3 LYS A 42 57.904 4.094 12.297 1.00 0.00 H new ATOM 0 HE2 LYS A 42 57.010 5.288 14.268 1.00 0.00 H new ATOM 0 HE3 LYS A 42 57.984 3.932 14.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 58.344 6.338 15.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 59.658 5.289 15.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 59.337 6.514 14.405 1.00 0.00 H new ATOM 671 N PRO A 43 63.898 4.235 12.352 1.00 0.00 N ATOM 672 CA PRO A 43 64.979 4.319 13.386 1.00 0.00 C ATOM 673 C PRO A 43 64.448 4.704 14.765 1.00 0.00 C ATOM 674 O PRO A 43 63.501 5.481 14.887 1.00 0.00 O ATOM 675 CB PRO A 43 65.940 5.392 12.863 1.00 0.00 C ATOM 676 CG PRO A 43 65.668 5.501 11.403 1.00 0.00 C ATOM 677 CD PRO A 43 64.200 5.125 11.211 1.00 0.00 C ATOM 0 HA PRO A 43 65.457 3.349 13.525 1.00 0.00 H new ATOM 0 HB2 PRO A 43 65.773 6.345 13.364 1.00 0.00 H new ATOM 0 HB3 PRO A 43 66.977 5.112 13.048 1.00 0.00 H new ATOM 0 HG2 PRO A 43 65.860 6.513 11.046 1.00 0.00 H new ATOM 0 HG3 PRO A 43 66.318 4.834 10.836 1.00 0.00 H new ATOM 0 HD2 PRO A 43 63.560 6.007 11.214 1.00 0.00 H new ATOM 0 HD3 PRO A 43 64.040 4.619 10.259 1.00 0.00 H new ATOM 685 N GLY A 44 65.073 4.151 15.801 1.00 0.00 N ATOM 686 CA GLY A 44 64.720 4.490 17.176 1.00 0.00 C ATOM 687 C GLY A 44 63.396 3.856 17.591 1.00 0.00 C ATOM 688 O GLY A 44 62.772 3.128 16.819 1.00 0.00 O ATOM 0 H GLY A 44 65.825 3.467 15.715 1.00 0.00 H new ATOM 0 HA2 GLY A 44 65.510 4.155 17.848 1.00 0.00 H new ATOM 0 HA3 GLY A 44 64.653 5.573 17.278 1.00 0.00 H new ATOM 692 N THR A 45 62.978 4.145 18.819 1.00 0.00 N ATOM 693 CA THR A 45 61.727 3.611 19.343 1.00 0.00 C ATOM 694 C THR A 45 60.556 4.000 18.447 1.00 0.00 C ATOM 695 O THR A 45 60.543 5.082 17.861 1.00 0.00 O ATOM 696 CB THR A 45 61.487 4.138 20.760 1.00 0.00 C ATOM 697 OG1 THR A 45 61.379 5.554 20.724 1.00 0.00 O ATOM 698 CG2 THR A 45 62.654 3.735 21.662 1.00 0.00 C ATOM 0 H THR A 45 63.486 4.745 19.469 1.00 0.00 H new ATOM 0 HA THR A 45 61.802 2.524 19.367 1.00 0.00 H new ATOM 0 HB THR A 45 60.564 3.713 21.155 1.00 0.00 H new ATOM 0 HG1 THR A 45 61.224 5.893 21.630 1.00 0.00 H new ATOM 0 HG21 THR A 45 62.481 4.111 22.670 1.00 0.00 H new ATOM 0 HG22 THR A 45 62.735 2.648 21.689 1.00 0.00 H new ATOM 0 HG23 THR A 45 63.579 4.158 21.271 1.00 0.00 H new ATOM 706 N HIS A 46 59.574 3.109 18.345 1.00 0.00 N ATOM 707 CA HIS A 46 58.397 3.378 17.527 1.00 0.00 C ATOM 708 C HIS A 46 57.256 3.906 18.389 1.00 0.00 C ATOM 709 O HIS A 46 57.005 3.321 19.429 1.00 0.00 O ATOM 710 CB HIS A 46 57.953 2.098 16.816 1.00 0.00 C ATOM 711 CG HIS A 46 57.529 1.005 17.760 1.00 0.00 C ATOM 712 ND1 HIS A 46 58.444 0.258 18.483 1.00 0.00 N ATOM 713 CD2 HIS A 46 56.292 0.521 18.108 1.00 0.00 C ATOM 714 CE1 HIS A 46 57.753 -0.627 19.223 1.00 0.00 C ATOM 715 NE2 HIS A 46 56.436 -0.510 19.033 1.00 0.00 N ATOM 716 OXT HIS A 46 56.650 4.889 17.995 1.00 0.00 O ATOM 0 H HIS A 46 59.569 2.203 18.814 1.00 0.00 H new ATOM 0 HA HIS A 46 58.656 4.134 16.786 1.00 0.00 H new ATOM 0 HB2 HIS A 46 57.125 2.332 16.147 1.00 0.00 H new ATOM 0 HB3 HIS A 46 58.771 1.734 16.195 1.00 0.00 H new ATOM 0 HD2 HIS A 46 55.351 0.885 17.723 1.00 0.00 H new ATOM 0 HE1 HIS A 46 58.207 -1.345 19.890 1.00 0.00 H new ATOM 0 HE2 HIS A 46 55.695 -1.058 19.471 1.00 0.00 H new TER 724 HIS A 46