USER MOD reduce.3.24.130724 H: found=0, std=0, add=554, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 551 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 56 HIS :FLIP no HD1:sc= -20.4! C(o=-21!,f=-20!) USER MOD Set 1.2: A 58 TYR OH : rot 97:sc= 0.351 USER MOD Set 2.1: A 14 HIS : no HD1:sc= -4.42! C(o=-5.4!,f=-6.3!) USER MOD Set 2.2: A 21 GLN : amide:sc= -0.936! C(o=-5.4!,f=-7.2!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 70:sc= 1.22 USER MOD Single : A 26 HIS :FLIP no HE2:sc= -12.9! C(o=-16!,f=-13!) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -116:sc= 0.396 USER MOD Single : A 44 SER OG : rot -5:sc= 0.44! USER MOD Single : A 55 SER OG : rot -140:sc= -2.43! USER MOD Single : A 64 TYR OH : rot 0:sc= -0.436 USER MOD Single : A 65 HIS :FLIP no HD1:sc= -0.161 F(o=-1.4,f=-0.16) USER MOD Single : A 67 THR OG1 : rot 180:sc= -0.0165 USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD Single : A 81 THR OG1 : rot 150:sc= -0.735 USER MOD Single : A 84 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.0031) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 8 -4.349 9.971 -9.467 1.00 0.00 N ATOM 2 CA ALA A 8 -3.727 9.514 -10.741 1.00 0.00 C ATOM 3 C ALA A 8 -4.359 8.180 -11.155 1.00 0.00 C ATOM 4 O ALA A 8 -4.969 7.501 -10.355 1.00 0.00 O ATOM 5 CB ALA A 8 -2.216 9.352 -10.537 1.00 0.00 C ATOM 0 HA ALA A 8 -3.898 10.248 -11.529 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.757 9.018 -11.467 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.784 10.308 -10.243 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.031 8.615 -9.756 1.00 0.00 H new ATOM 11 N THR A 9 -4.227 7.805 -12.399 1.00 0.00 N ATOM 12 CA THR A 9 -4.827 6.521 -12.861 1.00 0.00 C ATOM 13 C THR A 9 -3.974 5.369 -12.354 1.00 0.00 C ATOM 14 O THR A 9 -2.802 5.537 -12.071 1.00 0.00 O ATOM 15 CB THR A 9 -4.888 6.492 -14.389 1.00 0.00 C ATOM 16 OG1 THR A 9 -5.966 5.666 -14.800 1.00 0.00 O ATOM 17 CG2 THR A 9 -3.579 5.945 -14.957 1.00 0.00 C ATOM 0 H THR A 9 -3.729 8.333 -13.116 1.00 0.00 H new ATOM 0 HA THR A 9 -5.840 6.428 -12.471 1.00 0.00 H new ATOM 0 HB THR A 9 -5.038 7.506 -14.761 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.009 5.647 -15.779 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.633 5.929 -16.046 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.752 6.583 -14.644 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.417 4.933 -14.587 1.00 0.00 H new ATOM 25 N LEU A 10 -4.556 4.207 -12.227 1.00 0.00 N ATOM 26 CA LEU A 10 -3.785 3.041 -11.711 1.00 0.00 C ATOM 27 C LEU A 10 -3.271 2.198 -12.870 1.00 0.00 C ATOM 28 O LEU A 10 -3.923 1.273 -13.313 1.00 0.00 O ATOM 29 CB LEU A 10 -4.630 2.113 -10.806 1.00 0.00 C ATOM 30 CG LEU A 10 -6.094 2.560 -10.637 1.00 0.00 C ATOM 31 CD1 LEU A 10 -6.175 4.013 -10.175 1.00 0.00 C ATOM 32 CD2 LEU A 10 -6.852 2.377 -11.955 1.00 0.00 C ATOM 0 H LEU A 10 -5.531 4.015 -12.458 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.968 3.458 -11.123 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.615 1.106 -11.222 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -4.162 2.059 -9.823 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.556 1.938 -9.870 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -7.220 4.302 -10.064 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.665 4.119 -9.217 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.697 4.657 -10.913 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.887 2.695 -11.827 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -6.381 2.979 -12.732 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.829 1.327 -12.245 1.00 0.00 H new ATOM 44 N VAL A 11 -2.097 2.477 -13.343 1.00 0.00 N ATOM 45 CA VAL A 11 -1.540 1.654 -14.440 1.00 0.00 C ATOM 46 C VAL A 11 -0.680 0.565 -13.809 1.00 0.00 C ATOM 47 O VAL A 11 0.463 0.789 -13.474 1.00 0.00 O ATOM 48 CB VAL A 11 -0.686 2.516 -15.358 1.00 0.00 C ATOM 49 CG1 VAL A 11 -0.265 1.680 -16.569 1.00 0.00 C ATOM 50 CG2 VAL A 11 -1.507 3.721 -15.827 1.00 0.00 C ATOM 0 H VAL A 11 -1.500 3.238 -13.019 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.344 1.216 -15.032 1.00 0.00 H new ATOM 0 HB VAL A 11 0.199 2.867 -14.826 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.348 2.287 -17.235 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.310 0.817 -16.233 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.153 1.340 -17.102 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -0.899 4.342 -16.485 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.387 3.373 -16.367 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.820 4.307 -14.963 1.00 0.00 H new ATOM 60 N GLY A 12 -1.224 -0.605 -13.617 1.00 0.00 N ATOM 61 CA GLY A 12 -0.432 -1.691 -12.977 1.00 0.00 C ATOM 62 C GLY A 12 -0.199 -2.840 -13.964 1.00 0.00 C ATOM 63 O GLY A 12 -0.823 -3.879 -13.858 1.00 0.00 O ATOM 0 H GLY A 12 -2.179 -0.855 -13.875 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.525 -1.298 -12.635 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.957 -2.061 -12.096 1.00 0.00 H new ATOM 67 N PRO A 13 0.706 -2.627 -14.889 1.00 0.00 N ATOM 68 CA PRO A 13 1.057 -3.640 -15.903 1.00 0.00 C ATOM 69 C PRO A 13 1.878 -4.786 -15.293 1.00 0.00 C ATOM 70 O PRO A 13 2.631 -4.607 -14.345 1.00 0.00 O ATOM 71 CB PRO A 13 1.881 -2.857 -16.929 1.00 0.00 C ATOM 72 CG PRO A 13 2.418 -1.611 -16.191 1.00 0.00 C ATOM 73 CD PRO A 13 1.456 -1.361 -15.016 1.00 0.00 C ATOM 0 HA PRO A 13 0.178 -4.115 -16.339 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.700 -3.464 -17.315 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.268 -2.569 -17.783 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.434 -1.778 -15.834 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.452 -0.749 -16.857 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.998 -1.125 -14.100 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.790 -0.522 -15.217 1.00 0.00 H new ATOM 81 N HIS A 14 1.724 -5.961 -15.850 1.00 0.00 N ATOM 82 CA HIS A 14 2.461 -7.163 -15.356 1.00 0.00 C ATOM 83 C HIS A 14 1.785 -8.419 -15.897 1.00 0.00 C ATOM 84 O HIS A 14 2.425 -9.398 -16.229 1.00 0.00 O ATOM 85 CB HIS A 14 2.432 -7.216 -13.828 1.00 0.00 C ATOM 86 CG HIS A 14 2.915 -8.562 -13.369 1.00 0.00 C ATOM 87 ND1 HIS A 14 4.263 -8.872 -13.285 1.00 0.00 N ATOM 88 CD2 HIS A 14 2.246 -9.690 -12.964 1.00 0.00 C ATOM 89 CE1 HIS A 14 4.362 -10.138 -12.845 1.00 0.00 C ATOM 90 NE2 HIS A 14 3.162 -10.683 -12.632 1.00 0.00 N ATOM 0 H HIS A 14 1.106 -6.140 -16.642 1.00 0.00 H new ATOM 0 HA HIS A 14 3.495 -7.105 -15.696 1.00 0.00 H new ATOM 0 HB2 HIS A 14 3.063 -6.430 -13.413 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.420 -7.037 -13.466 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.172 -9.791 -12.911 1.00 0.00 H new ATOM 0 HE1 HIS A 14 5.298 -10.652 -12.683 1.00 0.00 H new ATOM 0 HE2 HIS A 14 2.960 -11.625 -12.298 1.00 0.00 H new ATOM 98 N GLY A 15 0.491 -8.395 -15.967 1.00 0.00 N ATOM 99 CA GLY A 15 -0.265 -9.579 -16.460 1.00 0.00 C ATOM 100 C GLY A 15 -0.863 -10.298 -15.252 1.00 0.00 C ATOM 101 O GLY A 15 -1.356 -9.661 -14.341 1.00 0.00 O ATOM 0 H GLY A 15 -0.087 -7.597 -15.701 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.053 -9.269 -17.146 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.394 -10.248 -17.013 1.00 0.00 H new ATOM 105 N PRO A 16 -0.788 -11.601 -15.262 1.00 0.00 N ATOM 106 CA PRO A 16 -1.300 -12.422 -14.156 1.00 0.00 C ATOM 107 C PRO A 16 -0.314 -12.374 -12.992 1.00 0.00 C ATOM 108 O PRO A 16 0.879 -12.270 -13.188 1.00 0.00 O ATOM 109 CB PRO A 16 -1.381 -13.825 -14.748 1.00 0.00 C ATOM 110 CG PRO A 16 -0.403 -13.846 -15.948 1.00 0.00 C ATOM 111 CD PRO A 16 -0.188 -12.376 -16.365 1.00 0.00 C ATOM 0 HA PRO A 16 -2.262 -12.085 -13.770 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -1.105 -14.576 -14.008 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.397 -14.053 -15.070 1.00 0.00 H new ATOM 0 HG2 PRO A 16 0.542 -14.312 -15.670 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -0.814 -14.427 -16.773 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.871 -12.146 -16.485 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -0.672 -12.156 -17.317 1.00 0.00 H new ATOM 119 N LEU A 17 -0.796 -12.439 -11.788 1.00 0.00 N ATOM 120 CA LEU A 17 0.128 -12.380 -10.625 1.00 0.00 C ATOM 121 C LEU A 17 0.128 -13.718 -9.891 1.00 0.00 C ATOM 122 O LEU A 17 -0.587 -13.911 -8.930 1.00 0.00 O ATOM 123 CB LEU A 17 -0.324 -11.271 -9.673 1.00 0.00 C ATOM 124 CG LEU A 17 0.325 -9.949 -10.090 1.00 0.00 C ATOM 125 CD1 LEU A 17 -0.392 -8.787 -9.399 1.00 0.00 C ATOM 126 CD2 LEU A 17 1.800 -9.952 -9.678 1.00 0.00 C ATOM 0 H LEU A 17 -1.785 -12.530 -11.557 1.00 0.00 H new ATOM 0 HA LEU A 17 1.137 -12.169 -10.978 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.410 -11.179 -9.694 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.045 -11.519 -8.649 1.00 0.00 H new ATOM 0 HG LEU A 17 0.248 -9.833 -11.171 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.070 -7.846 -9.696 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.442 -8.783 -9.690 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.315 -8.903 -8.318 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.263 -9.011 -9.975 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.876 -10.068 -8.597 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.313 -10.779 -10.169 1.00 0.00 H new ATOM 138 N ALA A 18 0.938 -14.642 -10.326 1.00 0.00 N ATOM 139 CA ALA A 18 0.995 -15.956 -9.636 1.00 0.00 C ATOM 140 C ALA A 18 1.685 -15.761 -8.286 1.00 0.00 C ATOM 141 O ALA A 18 2.368 -14.779 -8.070 1.00 0.00 O ATOM 142 CB ALA A 18 1.793 -16.950 -10.481 1.00 0.00 C ATOM 0 H ALA A 18 1.561 -14.543 -11.128 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.012 -16.346 -9.492 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.832 -17.912 -9.971 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.311 -17.073 -11.451 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.806 -16.574 -10.625 1.00 0.00 H new ATOM 148 N SER A 19 1.505 -16.673 -7.373 1.00 0.00 N ATOM 149 CA SER A 19 2.146 -16.524 -6.038 1.00 0.00 C ATOM 150 C SER A 19 3.650 -16.323 -6.215 1.00 0.00 C ATOM 151 O SER A 19 4.329 -17.129 -6.819 1.00 0.00 O ATOM 152 CB SER A 19 1.895 -17.778 -5.204 1.00 0.00 C ATOM 153 OG SER A 19 2.937 -17.919 -4.248 1.00 0.00 O ATOM 0 H SER A 19 0.942 -17.515 -7.493 1.00 0.00 H new ATOM 0 HA SER A 19 1.720 -15.660 -5.528 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.931 -17.708 -4.701 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.855 -18.656 -5.849 1.00 0.00 H new ATOM 0 HG SER A 19 2.857 -17.215 -3.571 1.00 0.00 H new ATOM 159 N GLY A 20 4.174 -15.250 -5.693 1.00 0.00 N ATOM 160 CA GLY A 20 5.634 -14.993 -5.833 1.00 0.00 C ATOM 161 C GLY A 20 5.889 -14.267 -7.152 1.00 0.00 C ATOM 162 O GLY A 20 6.751 -14.642 -7.920 1.00 0.00 O ATOM 0 H GLY A 20 3.655 -14.540 -5.176 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.992 -14.392 -4.997 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.185 -15.933 -5.808 1.00 0.00 H new ATOM 166 N GLN A 21 5.140 -13.234 -7.422 1.00 0.00 N ATOM 167 CA GLN A 21 5.336 -12.489 -8.699 1.00 0.00 C ATOM 168 C GLN A 21 5.604 -11.009 -8.415 1.00 0.00 C ATOM 169 O GLN A 21 5.148 -10.453 -7.431 1.00 0.00 O ATOM 170 CB GLN A 21 4.085 -12.616 -9.569 1.00 0.00 C ATOM 171 CG GLN A 21 4.209 -13.844 -10.474 1.00 0.00 C ATOM 172 CD GLN A 21 5.497 -13.750 -11.295 1.00 0.00 C ATOM 173 OE1 GLN A 21 5.564 -13.013 -12.258 1.00 0.00 O ATOM 174 NE2 GLN A 21 6.527 -14.472 -10.953 1.00 0.00 N ATOM 0 H GLN A 21 4.403 -12.874 -6.816 1.00 0.00 H new ATOM 0 HA GLN A 21 6.193 -12.914 -9.222 1.00 0.00 H new ATOM 0 HB2 GLN A 21 3.200 -12.704 -8.939 1.00 0.00 H new ATOM 0 HB3 GLN A 21 3.958 -11.718 -10.174 1.00 0.00 H new ATOM 0 HG2 GLN A 21 4.215 -14.753 -9.872 1.00 0.00 H new ATOM 0 HG3 GLN A 21 3.347 -13.907 -11.138 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.470 -15.091 -10.144 1.00 0.00 H new ATOM 0 HE22 GLN A 21 7.390 -14.418 -11.494 1.00 0.00 H new ATOM 183 N LEU A 22 6.343 -10.371 -9.285 1.00 0.00 N ATOM 184 CA LEU A 22 6.658 -8.928 -9.101 1.00 0.00 C ATOM 185 C LEU A 22 5.884 -8.109 -10.135 1.00 0.00 C ATOM 186 O LEU A 22 6.341 -7.897 -11.239 1.00 0.00 O ATOM 187 CB LEU A 22 8.164 -8.711 -9.307 1.00 0.00 C ATOM 188 CG LEU A 22 8.599 -7.351 -8.739 1.00 0.00 C ATOM 189 CD1 LEU A 22 8.053 -6.212 -9.608 1.00 0.00 C ATOM 190 CD2 LEU A 22 8.073 -7.193 -7.311 1.00 0.00 C ATOM 0 H LEU A 22 6.744 -10.794 -10.122 1.00 0.00 H new ATOM 0 HA LEU A 22 6.375 -8.613 -8.097 1.00 0.00 H new ATOM 0 HB2 LEU A 22 8.722 -9.510 -8.819 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.402 -8.760 -10.370 1.00 0.00 H new ATOM 0 HG LEU A 22 9.688 -7.308 -8.736 1.00 0.00 H new ATOM 0 HD11 LEU A 22 8.369 -5.255 -9.194 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.437 -6.313 -10.623 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.964 -6.258 -9.626 1.00 0.00 H new ATOM 0 HD21 LEU A 22 8.384 -6.227 -6.913 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.984 -7.250 -7.316 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.475 -7.990 -6.685 1.00 0.00 H new ATOM 202 N ALA A 23 4.724 -7.632 -9.783 1.00 0.00 N ATOM 203 CA ALA A 23 3.947 -6.808 -10.748 1.00 0.00 C ATOM 204 C ALA A 23 4.577 -5.423 -10.793 1.00 0.00 C ATOM 205 O ALA A 23 5.220 -5.012 -9.854 1.00 0.00 O ATOM 206 CB ALA A 23 2.497 -6.692 -10.286 1.00 0.00 C ATOM 0 H ALA A 23 4.283 -7.776 -8.875 1.00 0.00 H new ATOM 0 HA ALA A 23 3.962 -7.271 -11.735 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.936 -6.087 -10.998 1.00 0.00 H new ATOM 0 HB2 ALA A 23 2.054 -7.686 -10.225 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.465 -6.220 -9.304 1.00 0.00 H new ATOM 212 N ALA A 24 4.411 -4.691 -11.855 1.00 0.00 N ATOM 213 CA ALA A 24 5.024 -3.337 -11.893 1.00 0.00 C ATOM 214 C ALA A 24 3.915 -2.312 -12.083 1.00 0.00 C ATOM 215 O ALA A 24 3.165 -2.376 -13.027 1.00 0.00 O ATOM 216 CB ALA A 24 6.037 -3.269 -13.033 1.00 0.00 C ATOM 0 H ALA A 24 3.887 -4.964 -12.686 1.00 0.00 H new ATOM 0 HA ALA A 24 5.549 -3.125 -10.962 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.487 -2.277 -13.061 1.00 0.00 H new ATOM 0 HB2 ALA A 24 6.815 -4.016 -12.873 1.00 0.00 H new ATOM 0 HB3 ALA A 24 5.534 -3.466 -13.979 1.00 0.00 H new ATOM 222 N PHE A 25 3.781 -1.395 -11.167 1.00 0.00 N ATOM 223 CA PHE A 25 2.687 -0.392 -11.271 1.00 0.00 C ATOM 224 C PHE A 25 3.231 0.992 -11.628 1.00 0.00 C ATOM 225 O PHE A 25 4.418 1.247 -11.603 1.00 0.00 O ATOM 226 CB PHE A 25 1.987 -0.261 -9.919 1.00 0.00 C ATOM 227 CG PHE A 25 1.143 -1.473 -9.606 1.00 0.00 C ATOM 228 CD1 PHE A 25 1.717 -2.754 -9.544 1.00 0.00 C ATOM 229 CD2 PHE A 25 -0.226 -1.300 -9.352 1.00 0.00 C ATOM 230 CE1 PHE A 25 0.914 -3.859 -9.228 1.00 0.00 C ATOM 231 CE2 PHE A 25 -1.024 -2.409 -9.041 1.00 0.00 C ATOM 232 CZ PHE A 25 -0.454 -3.687 -8.979 1.00 0.00 C ATOM 0 H PHE A 25 4.383 -1.297 -10.350 1.00 0.00 H new ATOM 0 HA PHE A 25 2.004 -0.733 -12.049 1.00 0.00 H new ATOM 0 HB2 PHE A 25 2.732 -0.125 -9.135 1.00 0.00 H new ATOM 0 HB3 PHE A 25 1.358 0.630 -9.920 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.771 -2.887 -9.739 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.664 -0.314 -9.396 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.351 -4.845 -9.176 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.079 -2.278 -8.849 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.070 -4.541 -8.739 1.00 0.00 H new ATOM 242 N HIS A 26 2.336 1.893 -11.918 1.00 0.00 N ATOM 243 CA HIS A 26 2.711 3.293 -12.237 1.00 0.00 C ATOM 244 C HIS A 26 1.413 4.108 -12.237 1.00 0.00 C ATOM 245 O HIS A 26 0.399 3.673 -12.746 1.00 0.00 O ATOM 246 CB HIS A 26 3.454 3.362 -13.587 1.00 0.00 C ATOM 247 CG HIS A 26 2.567 3.849 -14.701 1.00 0.00 C ATOM 248 ND1 HIS A 26 1.845 4.999 -14.864 1.00 0.00 N flip ATOM 249 CD2 HIS A 26 2.400 3.130 -15.873 1.00 0.00 C flip ATOM 250 CE1 HIS A 26 1.240 5.006 -16.116 1.00 0.00 C flip ATOM 251 NE2 HIS A 26 1.606 3.855 -16.683 1.00 0.00 N flip ATOM 0 H HIS A 26 1.333 1.709 -11.947 1.00 0.00 H new ATOM 0 HA HIS A 26 3.401 3.703 -11.500 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.314 4.026 -13.493 1.00 0.00 H new ATOM 0 HB3 HIS A 26 3.840 2.374 -13.838 1.00 0.00 H new ATOM 0 HD1 HIS A 26 1.762 5.742 -14.170 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.829 2.164 -16.096 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.611 5.776 -16.538 1.00 0.00 H new ATOM 259 N ILE A 27 1.418 5.267 -11.640 1.00 0.00 N ATOM 260 CA ILE A 27 0.167 6.077 -11.588 1.00 0.00 C ATOM 261 C ILE A 27 0.251 7.177 -12.647 1.00 0.00 C ATOM 262 O ILE A 27 1.324 7.623 -12.994 1.00 0.00 O ATOM 263 CB ILE A 27 -0.019 6.691 -10.187 1.00 0.00 C ATOM 264 CG1 ILE A 27 0.846 5.962 -9.147 1.00 0.00 C ATOM 265 CG2 ILE A 27 -1.482 6.550 -9.766 1.00 0.00 C ATOM 266 CD1 ILE A 27 -0.032 5.001 -8.343 1.00 0.00 C ATOM 0 H ILE A 27 2.230 5.688 -11.188 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.693 5.438 -11.790 1.00 0.00 H new ATOM 0 HB ILE A 27 0.278 7.739 -10.234 1.00 0.00 H new ATOM 0 HG12 ILE A 27 1.646 5.413 -9.643 1.00 0.00 H new ATOM 0 HG13 ILE A 27 1.320 6.683 -8.481 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.619 6.983 -8.775 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.118 7.072 -10.481 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.753 5.495 -9.741 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.579 4.482 -7.604 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.816 5.563 -7.836 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.485 4.273 -9.016 1.00 0.00 H new ATOM 278 N ALA A 28 -0.860 7.596 -13.197 1.00 0.00 N ATOM 279 CA ALA A 28 -0.785 8.642 -14.270 1.00 0.00 C ATOM 280 C ALA A 28 -1.721 9.829 -14.000 1.00 0.00 C ATOM 281 O ALA A 28 -2.909 9.670 -13.825 1.00 0.00 O ATOM 282 CB ALA A 28 -1.176 8.011 -15.605 1.00 0.00 C ATOM 0 H ALA A 28 -1.797 7.271 -12.959 1.00 0.00 H new ATOM 0 HA ALA A 28 0.238 9.019 -14.289 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.125 8.763 -16.392 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -0.490 7.196 -15.837 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.192 7.623 -15.540 1.00 0.00 H new ATOM 288 N ALA A 29 -1.185 11.024 -14.017 1.00 0.00 N ATOM 289 CA ALA A 29 -2.017 12.251 -13.811 1.00 0.00 C ATOM 290 C ALA A 29 -1.089 13.460 -13.614 1.00 0.00 C ATOM 291 O ALA A 29 -0.999 14.309 -14.481 1.00 0.00 O ATOM 292 CB ALA A 29 -2.940 12.087 -12.600 1.00 0.00 C ATOM 0 H ALA A 29 -0.192 11.204 -14.167 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.643 12.409 -14.689 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.535 12.991 -12.471 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.603 11.237 -12.760 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.340 11.916 -11.706 1.00 0.00 H new ATOM 298 N PRO A 30 -0.403 13.503 -12.497 1.00 0.00 N ATOM 299 CA PRO A 30 0.530 14.598 -12.208 1.00 0.00 C ATOM 300 C PRO A 30 1.814 14.385 -13.005 1.00 0.00 C ATOM 301 O PRO A 30 2.795 13.897 -12.493 1.00 0.00 O ATOM 302 CB PRO A 30 0.783 14.478 -10.706 1.00 0.00 C ATOM 303 CG PRO A 30 0.445 13.020 -10.326 1.00 0.00 C ATOM 304 CD PRO A 30 -0.479 12.481 -11.431 1.00 0.00 C ATOM 0 HA PRO A 30 0.151 15.584 -12.478 1.00 0.00 H new ATOM 0 HB2 PRO A 30 1.820 14.712 -10.466 1.00 0.00 H new ATOM 0 HB3 PRO A 30 0.161 15.179 -10.149 1.00 0.00 H new ATOM 0 HG2 PRO A 30 1.351 12.419 -10.251 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -0.047 12.977 -9.354 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -0.146 11.507 -11.789 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -1.500 12.356 -11.071 1.00 0.00 H new ATOM 312 N LEU A 31 1.790 14.730 -14.264 1.00 0.00 N ATOM 313 CA LEU A 31 2.988 14.541 -15.142 1.00 0.00 C ATOM 314 C LEU A 31 4.306 14.764 -14.376 1.00 0.00 C ATOM 315 O LEU A 31 5.166 13.906 -14.389 1.00 0.00 O ATOM 316 CB LEU A 31 2.910 15.513 -16.321 1.00 0.00 C ATOM 317 CG LEU A 31 2.908 14.725 -17.630 1.00 0.00 C ATOM 318 CD1 LEU A 31 1.552 14.039 -17.813 1.00 0.00 C ATOM 319 CD2 LEU A 31 3.158 15.681 -18.798 1.00 0.00 C ATOM 0 H LEU A 31 0.981 15.141 -14.731 1.00 0.00 H new ATOM 0 HA LEU A 31 2.983 13.511 -15.498 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.007 16.119 -16.247 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.757 16.199 -16.298 1.00 0.00 H new ATOM 0 HG LEU A 31 3.694 13.970 -17.601 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.552 13.477 -18.747 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.373 13.359 -16.980 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.764 14.792 -17.842 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.157 15.121 -19.733 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.371 16.435 -18.826 1.00 0.00 H new ATOM 0 HD23 LEU A 31 4.124 16.169 -18.668 1.00 0.00 H new ATOM 331 N PRO A 32 4.440 15.905 -13.741 1.00 0.00 N ATOM 332 CA PRO A 32 5.660 16.245 -12.981 1.00 0.00 C ATOM 333 C PRO A 32 5.678 15.570 -11.599 1.00 0.00 C ATOM 334 O PRO A 32 5.574 16.229 -10.584 1.00 0.00 O ATOM 335 CB PRO A 32 5.571 17.766 -12.833 1.00 0.00 C ATOM 336 CG PRO A 32 4.078 18.137 -12.993 1.00 0.00 C ATOM 337 CD PRO A 32 3.406 16.962 -13.724 1.00 0.00 C ATOM 0 HA PRO A 32 6.568 15.907 -13.481 1.00 0.00 H new ATOM 0 HB2 PRO A 32 5.947 18.084 -11.861 1.00 0.00 H new ATOM 0 HB3 PRO A 32 6.178 18.265 -13.588 1.00 0.00 H new ATOM 0 HG2 PRO A 32 3.614 18.304 -12.021 1.00 0.00 H new ATOM 0 HG3 PRO A 32 3.968 19.060 -13.561 1.00 0.00 H new ATOM 0 HD2 PRO A 32 2.507 16.631 -13.204 1.00 0.00 H new ATOM 0 HD3 PRO A 32 3.105 17.241 -14.734 1.00 0.00 H new ATOM 345 N VAL A 33 5.829 14.271 -11.543 1.00 0.00 N ATOM 346 CA VAL A 33 5.873 13.586 -10.214 1.00 0.00 C ATOM 347 C VAL A 33 7.331 13.336 -9.821 1.00 0.00 C ATOM 348 O VAL A 33 8.183 13.126 -10.662 1.00 0.00 O ATOM 349 CB VAL A 33 5.139 12.245 -10.283 1.00 0.00 C ATOM 350 CG1 VAL A 33 5.442 11.438 -9.022 1.00 0.00 C ATOM 351 CG2 VAL A 33 3.635 12.487 -10.363 1.00 0.00 C ATOM 0 H VAL A 33 5.923 13.658 -12.353 1.00 0.00 H new ATOM 0 HA VAL A 33 5.388 14.222 -9.474 1.00 0.00 H new ATOM 0 HB VAL A 33 5.471 11.698 -11.166 1.00 0.00 H new ATOM 0 HG11 VAL A 33 4.921 10.482 -9.068 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.516 11.263 -8.951 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.106 11.993 -8.146 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.115 11.530 -10.412 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.307 13.034 -9.479 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.407 13.070 -11.255 1.00 0.00 H new ATOM 361 N THR A 34 7.624 13.358 -8.550 1.00 0.00 N ATOM 362 CA THR A 34 9.028 13.121 -8.101 1.00 0.00 C ATOM 363 C THR A 34 9.095 11.888 -7.204 1.00 0.00 C ATOM 364 O THR A 34 10.099 11.205 -7.144 1.00 0.00 O ATOM 365 CB THR A 34 9.524 14.344 -7.326 1.00 0.00 C ATOM 366 OG1 THR A 34 8.565 14.692 -6.336 1.00 0.00 O ATOM 367 CG2 THR A 34 9.716 15.519 -8.287 1.00 0.00 C ATOM 0 H THR A 34 6.953 13.530 -7.802 1.00 0.00 H new ATOM 0 HA THR A 34 9.658 12.956 -8.975 1.00 0.00 H new ATOM 0 HB THR A 34 10.476 14.111 -6.849 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.880 15.474 -5.836 1.00 0.00 H new ATOM 0 HG21 THR A 34 10.069 16.388 -7.733 1.00 0.00 H new ATOM 0 HG22 THR A 34 10.450 15.251 -9.047 1.00 0.00 H new ATOM 0 HG23 THR A 34 8.766 15.756 -8.767 1.00 0.00 H new ATOM 375 N ALA A 35 8.042 11.597 -6.507 1.00 0.00 N ATOM 376 CA ALA A 35 8.045 10.410 -5.613 1.00 0.00 C ATOM 377 C ALA A 35 6.608 9.986 -5.319 1.00 0.00 C ATOM 378 O ALA A 35 5.714 10.803 -5.201 1.00 0.00 O ATOM 379 CB ALA A 35 8.748 10.767 -4.305 1.00 0.00 C ATOM 0 H ALA A 35 7.173 12.131 -6.516 1.00 0.00 H new ATOM 0 HA ALA A 35 8.571 9.589 -6.100 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.753 9.899 -3.646 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.774 11.069 -4.514 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.220 11.588 -3.820 1.00 0.00 H new ATOM 385 N THR A 36 6.388 8.709 -5.195 1.00 0.00 N ATOM 386 CA THR A 36 5.018 8.208 -4.904 1.00 0.00 C ATOM 387 C THR A 36 5.089 7.227 -3.740 1.00 0.00 C ATOM 388 O THR A 36 6.085 6.563 -3.538 1.00 0.00 O ATOM 389 CB THR A 36 4.466 7.477 -6.129 1.00 0.00 C ATOM 390 OG1 THR A 36 3.278 6.786 -5.770 1.00 0.00 O ATOM 391 CG2 THR A 36 5.507 6.482 -6.634 1.00 0.00 C ATOM 0 H THR A 36 7.102 7.986 -5.283 1.00 0.00 H new ATOM 0 HA THR A 36 4.369 9.048 -4.655 1.00 0.00 H new ATOM 0 HB THR A 36 4.241 8.197 -6.916 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.417 5.821 -5.872 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.117 5.959 -7.507 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.418 7.015 -6.907 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.731 5.760 -5.849 1.00 0.00 H new ATOM 399 N ARG A 37 4.041 7.116 -2.981 1.00 0.00 N ATOM 400 CA ARG A 37 4.056 6.160 -1.846 1.00 0.00 C ATOM 401 C ARG A 37 2.930 5.150 -2.042 1.00 0.00 C ATOM 402 O ARG A 37 1.771 5.451 -1.843 1.00 0.00 O ATOM 403 CB ARG A 37 3.863 6.907 -0.525 1.00 0.00 C ATOM 404 CG ARG A 37 5.066 6.648 0.385 1.00 0.00 C ATOM 405 CD ARG A 37 4.866 7.371 1.717 1.00 0.00 C ATOM 406 NE ARG A 37 3.982 6.557 2.598 1.00 0.00 N ATOM 407 CZ ARG A 37 4.183 6.538 3.888 1.00 0.00 C ATOM 408 NH1 ARG A 37 3.670 7.474 4.641 1.00 0.00 N ATOM 409 NH2 ARG A 37 4.898 5.588 4.423 1.00 0.00 N ATOM 0 H ARG A 37 3.176 7.644 -3.096 1.00 0.00 H new ATOM 0 HA ARG A 37 5.016 5.644 -1.813 1.00 0.00 H new ATOM 0 HB2 ARG A 37 3.757 7.976 -0.711 1.00 0.00 H new ATOM 0 HB3 ARG A 37 2.946 6.576 -0.038 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.183 5.578 0.555 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.980 6.996 -0.096 1.00 0.00 H new ATOM 0 HD2 ARG A 37 5.828 7.535 2.202 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.423 8.352 1.547 1.00 0.00 H new ATOM 0 HE ARG A 37 3.219 6.014 2.193 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.113 8.218 4.221 1.00 0.00 H new ATOM 0 HH12 ARG A 37 3.826 7.460 5.649 1.00 0.00 H new ATOM 0 HH21 ARG A 37 5.301 4.859 3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.055 5.574 5.431 1.00 0.00 H new ATOM 423 N TRP A 38 3.263 3.956 -2.438 1.00 0.00 N ATOM 424 CA TRP A 38 2.209 2.926 -2.651 1.00 0.00 C ATOM 425 C TRP A 38 1.975 2.167 -1.356 1.00 0.00 C ATOM 426 O TRP A 38 2.602 2.409 -0.344 1.00 0.00 O ATOM 427 CB TRP A 38 2.657 1.908 -3.699 1.00 0.00 C ATOM 428 CG TRP A 38 2.926 2.561 -5.008 1.00 0.00 C ATOM 429 CD1 TRP A 38 3.943 3.412 -5.264 1.00 0.00 C ATOM 430 CD2 TRP A 38 2.195 2.405 -6.252 1.00 0.00 C ATOM 431 NE1 TRP A 38 3.886 3.778 -6.596 1.00 0.00 N ATOM 432 CE2 TRP A 38 2.825 3.186 -7.245 1.00 0.00 C ATOM 433 CE3 TRP A 38 1.055 1.665 -6.612 1.00 0.00 C ATOM 434 CZ2 TRP A 38 2.349 3.229 -8.551 1.00 0.00 C ATOM 435 CZ3 TRP A 38 0.568 1.709 -7.925 1.00 0.00 C ATOM 436 CH2 TRP A 38 1.215 2.489 -8.893 1.00 0.00 C ATOM 0 H TRP A 38 4.217 3.648 -2.624 1.00 0.00 H new ATOM 0 HA TRP A 38 1.303 3.433 -2.982 1.00 0.00 H new ATOM 0 HB2 TRP A 38 3.556 1.399 -3.353 1.00 0.00 H new ATOM 0 HB3 TRP A 38 1.887 1.147 -3.822 1.00 0.00 H new ATOM 0 HD1 TRP A 38 4.678 3.750 -4.548 1.00 0.00 H new ATOM 0 HE1 TRP A 38 4.549 4.410 -7.044 1.00 0.00 H new ATOM 0 HE3 TRP A 38 0.552 1.059 -5.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 2.852 3.830 -9.294 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -0.310 1.139 -8.192 1.00 0.00 H new ATOM 0 HH2 TRP A 38 0.836 2.518 -9.904 1.00 0.00 H new ATOM 447 N ASP A 39 1.098 1.218 -1.409 1.00 0.00 N ATOM 448 CA ASP A 39 0.825 0.373 -0.228 1.00 0.00 C ATOM 449 C ASP A 39 0.395 -0.983 -0.763 1.00 0.00 C ATOM 450 O ASP A 39 -0.721 -1.158 -1.212 1.00 0.00 O ATOM 451 CB ASP A 39 -0.282 0.987 0.627 1.00 0.00 C ATOM 452 CG ASP A 39 0.320 1.516 1.928 1.00 0.00 C ATOM 453 OD1 ASP A 39 0.519 0.722 2.832 1.00 0.00 O ATOM 454 OD2 ASP A 39 0.574 2.707 1.999 1.00 0.00 O ATOM 0 H ASP A 39 0.548 0.987 -2.237 1.00 0.00 H new ATOM 0 HA ASP A 39 1.707 0.286 0.406 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.771 1.796 0.084 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.046 0.241 0.843 1.00 0.00 H new ATOM 459 N PHE A 40 1.277 -1.939 -0.766 1.00 0.00 N ATOM 460 CA PHE A 40 0.901 -3.262 -1.331 1.00 0.00 C ATOM 461 C PHE A 40 0.102 -4.062 -0.307 1.00 0.00 C ATOM 462 O PHE A 40 -0.996 -4.503 -0.573 1.00 0.00 O ATOM 463 CB PHE A 40 2.149 -4.055 -1.729 1.00 0.00 C ATOM 464 CG PHE A 40 3.113 -3.199 -2.521 1.00 0.00 C ATOM 465 CD1 PHE A 40 2.670 -2.049 -3.189 1.00 0.00 C ATOM 466 CD2 PHE A 40 4.460 -3.575 -2.600 1.00 0.00 C ATOM 467 CE1 PHE A 40 3.575 -1.280 -3.930 1.00 0.00 C ATOM 468 CE2 PHE A 40 5.359 -2.806 -3.342 1.00 0.00 C ATOM 469 CZ PHE A 40 4.917 -1.659 -4.006 1.00 0.00 C ATOM 0 H PHE A 40 2.229 -1.865 -0.407 1.00 0.00 H new ATOM 0 HA PHE A 40 0.291 -3.091 -2.218 1.00 0.00 H new ATOM 0 HB2 PHE A 40 2.644 -4.432 -0.834 1.00 0.00 H new ATOM 0 HB3 PHE A 40 1.858 -4.923 -2.321 1.00 0.00 H new ATOM 0 HD1 PHE A 40 1.632 -1.757 -3.132 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.804 -4.461 -2.086 1.00 0.00 H new ATOM 0 HE1 PHE A 40 3.235 -0.393 -4.443 1.00 0.00 H new ATOM 0 HE2 PHE A 40 6.397 -3.098 -3.403 1.00 0.00 H new ATOM 0 HZ PHE A 40 5.614 -1.065 -4.579 1.00 0.00 H new ATOM 479 N GLY A 41 0.642 -4.271 0.857 1.00 0.00 N ATOM 480 CA GLY A 41 -0.095 -5.062 1.879 1.00 0.00 C ATOM 481 C GLY A 41 0.198 -6.547 1.670 1.00 0.00 C ATOM 482 O GLY A 41 -0.527 -7.404 2.134 1.00 0.00 O ATOM 0 H GLY A 41 1.559 -3.930 1.146 1.00 0.00 H new ATOM 0 HA2 GLY A 41 0.207 -4.757 2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.166 -4.875 1.799 1.00 0.00 H new ATOM 486 N ASP A 42 1.272 -6.857 0.996 1.00 0.00 N ATOM 487 CA ASP A 42 1.639 -8.275 0.777 1.00 0.00 C ATOM 488 C ASP A 42 2.794 -8.580 1.727 1.00 0.00 C ATOM 489 O ASP A 42 2.611 -8.682 2.923 1.00 0.00 O ATOM 490 CB ASP A 42 2.059 -8.490 -0.689 1.00 0.00 C ATOM 491 CG ASP A 42 2.804 -7.261 -1.245 1.00 0.00 C ATOM 492 OD1 ASP A 42 3.496 -6.602 -0.484 1.00 0.00 O ATOM 493 OD2 ASP A 42 2.679 -7.008 -2.430 1.00 0.00 O ATOM 0 H ASP A 42 1.913 -6.178 0.586 1.00 0.00 H new ATOM 0 HA ASP A 42 0.798 -8.940 0.972 1.00 0.00 H new ATOM 0 HB2 ASP A 42 2.699 -9.369 -0.761 1.00 0.00 H new ATOM 0 HB3 ASP A 42 1.176 -8.688 -1.297 1.00 0.00 H new ATOM 498 N GLY A 43 3.986 -8.662 1.224 1.00 0.00 N ATOM 499 CA GLY A 43 5.144 -8.880 2.117 1.00 0.00 C ATOM 500 C GLY A 43 5.580 -7.514 2.659 1.00 0.00 C ATOM 501 O GLY A 43 6.305 -7.419 3.629 1.00 0.00 O ATOM 0 H GLY A 43 4.208 -8.587 0.231 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.875 -9.548 2.935 1.00 0.00 H new ATOM 0 HA3 GLY A 43 5.961 -9.354 1.574 1.00 0.00 H new ATOM 505 N SER A 44 5.126 -6.451 2.035 1.00 0.00 N ATOM 506 CA SER A 44 5.489 -5.086 2.499 1.00 0.00 C ATOM 507 C SER A 44 4.245 -4.192 2.433 1.00 0.00 C ATOM 508 O SER A 44 3.543 -4.156 1.440 1.00 0.00 O ATOM 509 CB SER A 44 6.586 -4.516 1.595 1.00 0.00 C ATOM 510 OG SER A 44 5.993 -3.923 0.447 1.00 0.00 O ATOM 0 H SER A 44 4.515 -6.478 1.219 1.00 0.00 H new ATOM 0 HA SER A 44 5.857 -5.126 3.524 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.172 -3.775 2.139 1.00 0.00 H new ATOM 0 HB3 SER A 44 7.273 -5.308 1.295 1.00 0.00 H new ATOM 0 HG SER A 44 5.027 -4.085 0.457 1.00 0.00 H new ATOM 516 N ALA A 45 3.955 -3.479 3.485 1.00 0.00 N ATOM 517 CA ALA A 45 2.752 -2.601 3.475 1.00 0.00 C ATOM 518 C ALA A 45 3.071 -1.297 2.748 1.00 0.00 C ATOM 519 O ALA A 45 2.817 -1.152 1.562 1.00 0.00 O ATOM 520 CB ALA A 45 2.327 -2.307 4.917 1.00 0.00 C ATOM 0 H ALA A 45 4.497 -3.466 4.349 1.00 0.00 H new ATOM 0 HA ALA A 45 1.937 -3.104 2.955 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.447 -1.664 4.913 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.091 -3.242 5.425 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.140 -1.805 5.441 1.00 0.00 H new ATOM 526 N GLU A 46 3.620 -0.353 3.462 1.00 0.00 N ATOM 527 CA GLU A 46 3.970 0.967 2.861 1.00 0.00 C ATOM 528 C GLU A 46 4.915 0.771 1.675 1.00 0.00 C ATOM 529 O GLU A 46 5.627 -0.212 1.589 1.00 0.00 O ATOM 530 CB GLU A 46 4.659 1.835 3.915 1.00 0.00 C ATOM 531 CG GLU A 46 5.975 1.179 4.339 1.00 0.00 C ATOM 532 CD GLU A 46 6.080 1.181 5.865 1.00 0.00 C ATOM 533 OE1 GLU A 46 5.269 0.523 6.495 1.00 0.00 O ATOM 534 OE2 GLU A 46 6.970 1.840 6.376 1.00 0.00 O ATOM 0 H GLU A 46 3.845 -0.442 4.453 1.00 0.00 H new ATOM 0 HA GLU A 46 3.058 1.454 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.850 2.830 3.513 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.008 1.960 4.780 1.00 0.00 H new ATOM 0 HG2 GLU A 46 6.022 0.157 3.962 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.818 1.717 3.906 1.00 0.00 H new ATOM 541 N VAL A 47 4.910 1.691 0.749 1.00 0.00 N ATOM 542 CA VAL A 47 5.788 1.554 -0.445 1.00 0.00 C ATOM 543 C VAL A 47 6.396 2.902 -0.825 1.00 0.00 C ATOM 544 O VAL A 47 5.691 3.840 -1.128 1.00 0.00 O ATOM 545 CB VAL A 47 4.953 1.069 -1.622 1.00 0.00 C ATOM 546 CG1 VAL A 47 5.852 0.872 -2.836 1.00 0.00 C ATOM 547 CG2 VAL A 47 4.287 -0.256 -1.265 1.00 0.00 C ATOM 0 H VAL A 47 4.334 2.533 0.769 1.00 0.00 H new ATOM 0 HA VAL A 47 6.584 0.848 -0.209 1.00 0.00 H new ATOM 0 HB VAL A 47 4.187 1.810 -1.851 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.254 0.525 -3.679 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.328 1.818 -3.094 1.00 0.00 H new ATOM 0 HG13 VAL A 47 6.618 0.132 -2.605 1.00 0.00 H new ATOM 0 HG21 VAL A 47 3.690 -0.602 -2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 47 5.052 -0.997 -1.034 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.643 -0.117 -0.397 1.00 0.00 H new ATOM 557 N ASP A 48 7.696 2.993 -0.852 1.00 0.00 N ATOM 558 CA ASP A 48 8.347 4.268 -1.258 1.00 0.00 C ATOM 559 C ASP A 48 8.877 4.096 -2.682 1.00 0.00 C ATOM 560 O ASP A 48 9.692 3.235 -2.945 1.00 0.00 O ATOM 561 CB ASP A 48 9.501 4.584 -0.305 1.00 0.00 C ATOM 562 CG ASP A 48 8.942 5.208 0.974 1.00 0.00 C ATOM 563 OD1 ASP A 48 8.449 4.466 1.806 1.00 0.00 O ATOM 564 OD2 ASP A 48 9.015 6.420 1.098 1.00 0.00 O ATOM 0 H ASP A 48 8.337 2.237 -0.610 1.00 0.00 H new ATOM 0 HA ASP A 48 7.632 5.090 -1.220 1.00 0.00 H new ATOM 0 HB2 ASP A 48 10.053 3.674 -0.069 1.00 0.00 H new ATOM 0 HB3 ASP A 48 10.204 5.268 -0.780 1.00 0.00 H new ATOM 569 N ALA A 49 8.405 4.882 -3.611 1.00 0.00 N ATOM 570 CA ALA A 49 8.875 4.720 -5.018 1.00 0.00 C ATOM 571 C ALA A 49 9.250 6.071 -5.631 1.00 0.00 C ATOM 572 O ALA A 49 8.924 7.122 -5.110 1.00 0.00 O ATOM 573 CB ALA A 49 7.758 4.091 -5.840 1.00 0.00 C ATOM 0 H ALA A 49 7.721 5.623 -3.460 1.00 0.00 H new ATOM 0 HA ALA A 49 9.760 4.083 -5.021 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.090 3.968 -6.871 1.00 0.00 H new ATOM 0 HB2 ALA A 49 7.503 3.117 -5.422 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.881 4.737 -5.816 1.00 0.00 H new ATOM 579 N ALA A 50 9.935 6.040 -6.747 1.00 0.00 N ATOM 580 CA ALA A 50 10.346 7.304 -7.420 1.00 0.00 C ATOM 581 C ALA A 50 9.300 7.698 -8.467 1.00 0.00 C ATOM 582 O ALA A 50 8.592 6.855 -9.008 1.00 0.00 O ATOM 583 CB ALA A 50 11.696 7.096 -8.110 1.00 0.00 C ATOM 0 H ALA A 50 10.228 5.186 -7.222 1.00 0.00 H new ATOM 0 HA ALA A 50 10.430 8.096 -6.676 1.00 0.00 H new ATOM 0 HB1 ALA A 50 11.999 8.020 -8.603 1.00 0.00 H new ATOM 0 HB2 ALA A 50 12.445 6.818 -7.368 1.00 0.00 H new ATOM 0 HB3 ALA A 50 11.607 6.301 -8.851 1.00 0.00 H new ATOM 589 N GLY A 51 9.200 8.976 -8.758 1.00 0.00 N ATOM 590 CA GLY A 51 8.208 9.445 -9.763 1.00 0.00 C ATOM 591 C GLY A 51 6.872 8.763 -9.500 1.00 0.00 C ATOM 592 O GLY A 51 6.600 8.333 -8.399 1.00 0.00 O ATOM 0 H GLY A 51 9.768 9.712 -8.337 1.00 0.00 H new ATOM 0 HA2 GLY A 51 8.096 10.528 -9.704 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.556 9.215 -10.770 1.00 0.00 H new ATOM 596 N PRO A 52 6.078 8.678 -10.523 1.00 0.00 N ATOM 597 CA PRO A 52 4.768 8.030 -10.451 1.00 0.00 C ATOM 598 C PRO A 52 4.901 6.531 -10.763 1.00 0.00 C ATOM 599 O PRO A 52 4.065 5.975 -11.442 1.00 0.00 O ATOM 600 CB PRO A 52 3.984 8.718 -11.571 1.00 0.00 C ATOM 601 CG PRO A 52 5.035 9.263 -12.573 1.00 0.00 C ATOM 602 CD PRO A 52 6.393 9.254 -11.842 1.00 0.00 C ATOM 0 HA PRO A 52 4.300 8.113 -9.470 1.00 0.00 H new ATOM 0 HB2 PRO A 52 3.309 8.016 -12.060 1.00 0.00 H new ATOM 0 HB3 PRO A 52 3.370 9.527 -11.175 1.00 0.00 H new ATOM 0 HG2 PRO A 52 5.074 8.643 -13.468 1.00 0.00 H new ATOM 0 HG3 PRO A 52 4.776 10.272 -12.895 1.00 0.00 H new ATOM 0 HD2 PRO A 52 7.130 8.654 -12.375 1.00 0.00 H new ATOM 0 HD3 PRO A 52 6.805 10.259 -11.752 1.00 0.00 H new ATOM 610 N ALA A 53 5.939 5.858 -10.310 1.00 0.00 N ATOM 611 CA ALA A 53 6.041 4.406 -10.662 1.00 0.00 C ATOM 612 C ALA A 53 6.499 3.557 -9.473 1.00 0.00 C ATOM 613 O ALA A 53 7.195 4.015 -8.593 1.00 0.00 O ATOM 614 CB ALA A 53 7.026 4.231 -11.816 1.00 0.00 C ATOM 0 H ALA A 53 6.691 6.236 -9.734 1.00 0.00 H new ATOM 0 HA ALA A 53 5.047 4.065 -10.952 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.101 3.174 -12.073 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.675 4.791 -12.682 1.00 0.00 H new ATOM 0 HB3 ALA A 53 8.006 4.602 -11.517 1.00 0.00 H new ATOM 620 N ALA A 54 6.107 2.308 -9.471 1.00 0.00 N ATOM 621 CA ALA A 54 6.493 1.367 -8.376 1.00 0.00 C ATOM 622 C ALA A 54 6.242 -0.061 -8.858 1.00 0.00 C ATOM 623 O ALA A 54 6.023 -0.296 -10.028 1.00 0.00 O ATOM 624 CB ALA A 54 5.641 1.638 -7.136 1.00 0.00 C ATOM 0 H ALA A 54 5.524 1.893 -10.197 1.00 0.00 H new ATOM 0 HA ALA A 54 7.544 1.504 -8.122 1.00 0.00 H new ATOM 0 HB1 ALA A 54 5.926 0.949 -6.341 1.00 0.00 H new ATOM 0 HB2 ALA A 54 5.800 2.663 -6.802 1.00 0.00 H new ATOM 0 HB3 ALA A 54 4.588 1.495 -7.379 1.00 0.00 H new ATOM 630 N SER A 55 6.263 -1.015 -7.973 1.00 0.00 N ATOM 631 CA SER A 55 6.010 -2.423 -8.394 1.00 0.00 C ATOM 632 C SER A 55 5.562 -3.249 -7.192 1.00 0.00 C ATOM 633 O SER A 55 6.042 -3.077 -6.095 1.00 0.00 O ATOM 634 CB SER A 55 7.276 -3.021 -8.990 1.00 0.00 C ATOM 635 OG SER A 55 7.990 -3.722 -7.981 1.00 0.00 O ATOM 0 H SER A 55 6.444 -0.884 -6.978 1.00 0.00 H new ATOM 0 HA SER A 55 5.223 -2.434 -9.148 1.00 0.00 H new ATOM 0 HB2 SER A 55 7.022 -3.697 -9.807 1.00 0.00 H new ATOM 0 HB3 SER A 55 7.900 -2.233 -9.411 1.00 0.00 H new ATOM 0 HG SER A 55 8.951 -3.560 -8.088 1.00 0.00 H new ATOM 641 N HIS A 56 4.627 -4.132 -7.394 1.00 0.00 N ATOM 642 CA HIS A 56 4.117 -4.958 -6.267 1.00 0.00 C ATOM 643 C HIS A 56 4.854 -6.293 -6.187 1.00 0.00 C ATOM 644 O HIS A 56 5.068 -6.961 -7.177 1.00 0.00 O ATOM 645 CB HIS A 56 2.632 -5.233 -6.489 1.00 0.00 C ATOM 646 CG HIS A 56 1.824 -4.141 -5.854 1.00 0.00 C ATOM 647 ND1 HIS A 56 0.909 -4.163 -4.837 1.00 0.00 N flip ATOM 648 CD2 HIS A 56 1.907 -2.820 -6.263 1.00 0.00 C flip ATOM 649 CE1 HIS A 56 0.423 -2.882 -4.615 1.00 0.00 C flip ATOM 650 NE2 HIS A 56 1.060 -2.108 -5.498 1.00 0.00 N flip ATOM 0 H HIS A 56 4.191 -4.318 -8.297 1.00 0.00 H new ATOM 0 HA HIS A 56 4.278 -4.412 -5.337 1.00 0.00 H new ATOM 0 HB2 HIS A 56 2.416 -5.287 -7.556 1.00 0.00 H new ATOM 0 HB3 HIS A 56 2.361 -6.198 -6.060 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.536 -2.433 -7.051 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.312 -2.577 -3.885 1.00 0.00 H new ATOM 0 HE2 HIS A 56 0.921 -1.101 -5.582 1.00 0.00 H new ATOM 658 N ARG A 57 5.211 -6.698 -5.000 1.00 0.00 N ATOM 659 CA ARG A 57 5.902 -8.004 -4.825 1.00 0.00 C ATOM 660 C ARG A 57 4.940 -8.951 -4.106 1.00 0.00 C ATOM 661 O ARG A 57 4.927 -9.039 -2.895 1.00 0.00 O ATOM 662 CB ARG A 57 7.181 -7.826 -3.993 1.00 0.00 C ATOM 663 CG ARG A 57 6.886 -7.008 -2.729 1.00 0.00 C ATOM 664 CD ARG A 57 7.778 -5.765 -2.701 1.00 0.00 C ATOM 665 NE ARG A 57 7.612 -5.000 -3.968 1.00 0.00 N ATOM 666 CZ ARG A 57 8.654 -4.495 -4.572 1.00 0.00 C ATOM 667 NH1 ARG A 57 9.690 -5.246 -4.826 1.00 0.00 N ATOM 668 NH2 ARG A 57 8.659 -3.237 -4.920 1.00 0.00 N ATOM 0 H ARG A 57 5.052 -6.176 -4.138 1.00 0.00 H new ATOM 0 HA ARG A 57 6.185 -8.411 -5.796 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.582 -8.801 -3.718 1.00 0.00 H new ATOM 0 HB3 ARG A 57 7.944 -7.324 -4.589 1.00 0.00 H new ATOM 0 HG2 ARG A 57 5.836 -6.715 -2.710 1.00 0.00 H new ATOM 0 HG3 ARG A 57 7.063 -7.615 -1.841 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.517 -5.137 -1.849 1.00 0.00 H new ATOM 0 HD3 ARG A 57 8.821 -6.056 -2.575 1.00 0.00 H new ATOM 0 HE ARG A 57 6.682 -4.870 -4.365 1.00 0.00 H new ATOM 0 HH11 ARG A 57 9.687 -6.229 -4.553 1.00 0.00 H new ATOM 0 HH12 ARG A 57 10.503 -4.850 -5.298 1.00 0.00 H new ATOM 0 HH21 ARG A 57 7.850 -2.649 -4.720 1.00 0.00 H new ATOM 0 HH22 ARG A 57 9.472 -2.842 -5.392 1.00 0.00 H new ATOM 682 N TYR A 58 4.118 -9.644 -4.842 1.00 0.00 N ATOM 683 CA TYR A 58 3.143 -10.563 -4.194 1.00 0.00 C ATOM 684 C TYR A 58 3.785 -11.931 -3.987 1.00 0.00 C ATOM 685 O TYR A 58 4.501 -12.423 -4.834 1.00 0.00 O ATOM 686 CB TYR A 58 1.902 -10.676 -5.079 1.00 0.00 C ATOM 687 CG TYR A 58 1.063 -9.435 -4.880 1.00 0.00 C ATOM 688 CD1 TYR A 58 0.756 -9.013 -3.585 1.00 0.00 C ATOM 689 CD2 TYR A 58 0.603 -8.700 -5.980 1.00 0.00 C ATOM 690 CE1 TYR A 58 -0.011 -7.862 -3.385 1.00 0.00 C ATOM 691 CE2 TYR A 58 -0.163 -7.547 -5.777 1.00 0.00 C ATOM 692 CZ TYR A 58 -0.471 -7.129 -4.479 1.00 0.00 C ATOM 693 OH TYR A 58 -1.236 -6.000 -4.278 1.00 0.00 O ATOM 0 H TYR A 58 4.079 -9.614 -5.861 1.00 0.00 H new ATOM 0 HA TYR A 58 2.850 -10.171 -3.220 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.190 -10.776 -6.126 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.330 -11.567 -4.819 1.00 0.00 H new ATOM 0 HD1 TYR A 58 1.112 -9.577 -2.736 1.00 0.00 H new ATOM 0 HD2 TYR A 58 0.839 -9.023 -6.983 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -0.248 -7.540 -2.382 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -0.517 -6.979 -6.625 1.00 0.00 H new ATOM 0 HH TYR A 58 -0.665 -5.205 -4.326 1.00 0.00 H new ATOM 703 N VAL A 59 3.553 -12.541 -2.854 1.00 0.00 N ATOM 704 CA VAL A 59 4.175 -13.870 -2.585 1.00 0.00 C ATOM 705 C VAL A 59 3.127 -14.891 -2.118 1.00 0.00 C ATOM 706 O VAL A 59 3.301 -16.079 -2.301 1.00 0.00 O ATOM 707 CB VAL A 59 5.247 -13.715 -1.502 1.00 0.00 C ATOM 708 CG1 VAL A 59 4.605 -13.228 -0.200 1.00 0.00 C ATOM 709 CG2 VAL A 59 5.924 -15.066 -1.260 1.00 0.00 C ATOM 0 H VAL A 59 2.962 -12.178 -2.106 1.00 0.00 H new ATOM 0 HA VAL A 59 4.620 -14.235 -3.511 1.00 0.00 H new ATOM 0 HB VAL A 59 5.988 -12.986 -1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 59 5.373 -13.120 0.566 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.124 -12.265 -0.370 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.861 -13.952 0.132 1.00 0.00 H new ATOM 0 HG21 VAL A 59 6.687 -14.958 -0.489 1.00 0.00 H new ATOM 0 HG22 VAL A 59 5.180 -15.793 -0.934 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.388 -15.411 -2.184 1.00 0.00 H new ATOM 719 N LEU A 60 2.049 -14.463 -1.511 1.00 0.00 N ATOM 720 CA LEU A 60 1.036 -15.454 -1.045 1.00 0.00 C ATOM 721 C LEU A 60 -0.101 -15.547 -2.063 1.00 0.00 C ATOM 722 O LEU A 60 -0.473 -14.563 -2.668 1.00 0.00 O ATOM 723 CB LEU A 60 0.479 -15.014 0.311 1.00 0.00 C ATOM 724 CG LEU A 60 0.541 -16.183 1.293 1.00 0.00 C ATOM 725 CD1 LEU A 60 1.419 -15.805 2.487 1.00 0.00 C ATOM 726 CD2 LEU A 60 -0.870 -16.512 1.782 1.00 0.00 C ATOM 0 H LEU A 60 1.829 -13.485 -1.321 1.00 0.00 H new ATOM 0 HA LEU A 60 1.506 -16.432 -0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 60 1.054 -14.172 0.696 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -0.550 -14.673 0.200 1.00 0.00 H new ATOM 0 HG LEU A 60 0.966 -17.053 0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 60 1.462 -16.640 3.186 1.00 0.00 H new ATOM 0 HD12 LEU A 60 2.425 -15.571 2.139 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.997 -14.934 2.988 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.827 -17.346 2.483 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -1.295 -15.641 2.281 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -1.495 -16.784 0.932 1.00 0.00 H new ATOM 738 N PRO A 61 -0.622 -16.735 -2.218 1.00 0.00 N ATOM 739 CA PRO A 61 -1.727 -16.999 -3.153 1.00 0.00 C ATOM 740 C PRO A 61 -3.048 -16.522 -2.547 1.00 0.00 C ATOM 741 O PRO A 61 -3.490 -17.018 -1.531 1.00 0.00 O ATOM 742 CB PRO A 61 -1.711 -18.522 -3.309 1.00 0.00 C ATOM 743 CG PRO A 61 -0.999 -19.080 -2.054 1.00 0.00 C ATOM 744 CD PRO A 61 -0.161 -17.926 -1.475 1.00 0.00 C ATOM 0 HA PRO A 61 -1.622 -16.482 -4.107 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -2.724 -18.915 -3.388 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -1.184 -18.814 -4.217 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -1.725 -19.437 -1.323 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -0.365 -19.928 -2.313 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -0.324 -17.814 -0.403 1.00 0.00 H new ATOM 0 HD3 PRO A 61 0.906 -18.097 -1.619 1.00 0.00 H new ATOM 752 N GLY A 62 -3.678 -15.558 -3.158 1.00 0.00 N ATOM 753 CA GLY A 62 -4.964 -15.047 -2.611 1.00 0.00 C ATOM 754 C GLY A 62 -5.240 -13.660 -3.187 1.00 0.00 C ATOM 755 O GLY A 62 -4.772 -13.319 -4.252 1.00 0.00 O ATOM 0 H GLY A 62 -3.357 -15.102 -4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -5.777 -15.727 -2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.917 -14.999 -1.523 1.00 0.00 H new ATOM 759 N ARG A 63 -5.997 -12.855 -2.498 1.00 0.00 N ATOM 760 CA ARG A 63 -6.297 -11.494 -3.023 1.00 0.00 C ATOM 761 C ARG A 63 -5.393 -10.463 -2.340 1.00 0.00 C ATOM 762 O ARG A 63 -4.769 -10.733 -1.334 1.00 0.00 O ATOM 763 CB ARG A 63 -7.765 -11.154 -2.755 1.00 0.00 C ATOM 764 CG ARG A 63 -7.970 -10.861 -1.267 1.00 0.00 C ATOM 765 CD ARG A 63 -8.404 -9.406 -1.090 1.00 0.00 C ATOM 766 NE ARG A 63 -7.416 -8.693 -0.232 1.00 0.00 N ATOM 767 CZ ARG A 63 -7.827 -7.986 0.784 1.00 0.00 C ATOM 768 NH1 ARG A 63 -8.600 -6.952 0.588 1.00 0.00 N ATOM 769 NH2 ARG A 63 -7.464 -8.311 1.994 1.00 0.00 N ATOM 0 H ARG A 63 -6.420 -13.078 -1.597 1.00 0.00 H new ATOM 0 HA ARG A 63 -6.112 -11.473 -4.097 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -8.061 -10.289 -3.349 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -8.401 -11.984 -3.062 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.725 -11.530 -0.854 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -7.046 -11.046 -0.718 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.478 -8.917 -2.061 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -9.394 -9.363 -0.635 1.00 0.00 H new ATOM 0 HE ARG A 63 -6.419 -8.758 -0.439 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -8.882 -6.698 -0.359 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -8.922 -6.398 1.382 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -6.859 -9.118 2.145 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -7.785 -7.758 2.789 1.00 0.00 H new ATOM 783 N TYR A 64 -5.325 -9.283 -2.890 1.00 0.00 N ATOM 784 CA TYR A 64 -4.472 -8.217 -2.296 1.00 0.00 C ATOM 785 C TYR A 64 -5.110 -6.856 -2.589 1.00 0.00 C ATOM 786 O TYR A 64 -5.993 -6.742 -3.418 1.00 0.00 O ATOM 787 CB TYR A 64 -3.084 -8.255 -2.937 1.00 0.00 C ATOM 788 CG TYR A 64 -2.249 -9.373 -2.353 1.00 0.00 C ATOM 789 CD1 TYR A 64 -1.597 -9.211 -1.117 1.00 0.00 C ATOM 790 CD2 TYR A 64 -2.096 -10.563 -3.071 1.00 0.00 C ATOM 791 CE1 TYR A 64 -0.802 -10.246 -0.607 1.00 0.00 C ATOM 792 CE2 TYR A 64 -1.297 -11.592 -2.563 1.00 0.00 C ATOM 793 CZ TYR A 64 -0.649 -11.436 -1.331 1.00 0.00 C ATOM 794 OH TYR A 64 0.150 -12.449 -0.839 1.00 0.00 O ATOM 0 H TYR A 64 -5.829 -9.009 -3.734 1.00 0.00 H new ATOM 0 HA TYR A 64 -4.385 -8.375 -1.221 1.00 0.00 H new ATOM 0 HB2 TYR A 64 -3.180 -8.392 -4.014 1.00 0.00 H new ATOM 0 HB3 TYR A 64 -2.581 -7.301 -2.781 1.00 0.00 H new ATOM 0 HD1 TYR A 64 -1.709 -8.291 -0.562 1.00 0.00 H new ATOM 0 HD2 TYR A 64 -2.596 -10.688 -4.020 1.00 0.00 H new ATOM 0 HE1 TYR A 64 -0.307 -10.126 0.345 1.00 0.00 H new ATOM 0 HE2 TYR A 64 -1.179 -12.509 -3.122 1.00 0.00 H new ATOM 0 HH TYR A 64 0.534 -12.175 0.020 1.00 0.00 H new ATOM 804 N HIS A 65 -4.664 -5.824 -1.927 1.00 0.00 N ATOM 805 CA HIS A 65 -5.239 -4.469 -2.173 1.00 0.00 C ATOM 806 C HIS A 65 -4.096 -3.491 -2.461 1.00 0.00 C ATOM 807 O HIS A 65 -3.038 -3.577 -1.876 1.00 0.00 O ATOM 808 CB HIS A 65 -6.014 -4.016 -0.931 1.00 0.00 C ATOM 809 CG HIS A 65 -6.398 -2.567 -1.064 1.00 0.00 C ATOM 810 ND1 HIS A 65 -5.700 -1.407 -0.837 1.00 0.00 N flip ATOM 811 CD2 HIS A 65 -7.661 -2.172 -1.477 1.00 0.00 C flip ATOM 812 CE1 HIS A 65 -6.513 -0.309 -1.102 1.00 0.00 C flip ATOM 813 NE2 HIS A 65 -7.683 -0.826 -1.483 1.00 0.00 N flip ATOM 0 H HIS A 65 -3.925 -5.860 -1.225 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.917 -4.497 -3.026 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -6.908 -4.628 -0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -5.404 -4.159 -0.039 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.478 -2.825 -1.745 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.253 0.736 -1.018 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -8.496 -0.269 -1.747 1.00 0.00 H new ATOM 821 N VAL A 66 -4.291 -2.570 -3.367 1.00 0.00 N ATOM 822 CA VAL A 66 -3.197 -1.608 -3.690 1.00 0.00 C ATOM 823 C VAL A 66 -3.663 -0.169 -3.478 1.00 0.00 C ATOM 824 O VAL A 66 -4.802 0.167 -3.719 1.00 0.00 O ATOM 825 CB VAL A 66 -2.792 -1.771 -5.152 1.00 0.00 C ATOM 826 CG1 VAL A 66 -1.571 -0.895 -5.437 1.00 0.00 C ATOM 827 CG2 VAL A 66 -2.452 -3.236 -5.431 1.00 0.00 C ATOM 0 H VAL A 66 -5.155 -2.442 -3.894 1.00 0.00 H new ATOM 0 HA VAL A 66 -2.353 -1.816 -3.032 1.00 0.00 H new ATOM 0 HB VAL A 66 -3.617 -1.467 -5.796 1.00 0.00 H new ATOM 0 HG11 VAL A 66 -1.278 -1.008 -6.481 1.00 0.00 H new ATOM 0 HG12 VAL A 66 -1.818 0.148 -5.240 1.00 0.00 H new ATOM 0 HG13 VAL A 66 -0.746 -1.200 -4.793 1.00 0.00 H new ATOM 0 HG21 VAL A 66 -2.163 -3.350 -6.476 1.00 0.00 H new ATOM 0 HG22 VAL A 66 -1.627 -3.546 -4.790 1.00 0.00 H new ATOM 0 HG23 VAL A 66 -3.324 -3.857 -5.226 1.00 0.00 H new ATOM 837 N THR A 67 -2.770 0.684 -3.052 1.00 0.00 N ATOM 838 CA THR A 67 -3.117 2.118 -2.845 1.00 0.00 C ATOM 839 C THR A 67 -1.851 2.951 -3.056 1.00 0.00 C ATOM 840 O THR A 67 -0.753 2.449 -2.922 1.00 0.00 O ATOM 841 CB THR A 67 -3.650 2.336 -1.424 1.00 0.00 C ATOM 842 OG1 THR A 67 -3.129 3.552 -0.907 1.00 0.00 O ATOM 843 CG2 THR A 67 -3.223 1.175 -0.525 1.00 0.00 C ATOM 0 H THR A 67 -1.803 0.444 -2.836 1.00 0.00 H new ATOM 0 HA THR A 67 -3.891 2.418 -3.551 1.00 0.00 H new ATOM 0 HB THR A 67 -4.739 2.386 -1.451 1.00 0.00 H new ATOM 0 HG1 THR A 67 -3.470 3.694 0.001 1.00 0.00 H new ATOM 0 HG21 THR A 67 -3.605 1.336 0.483 1.00 0.00 H new ATOM 0 HG22 THR A 67 -3.624 0.242 -0.920 1.00 0.00 H new ATOM 0 HG23 THR A 67 -2.135 1.118 -0.496 1.00 0.00 H new ATOM 851 N ALA A 68 -1.977 4.210 -3.390 1.00 0.00 N ATOM 852 CA ALA A 68 -0.745 5.032 -3.604 1.00 0.00 C ATOM 853 C ALA A 68 -0.994 6.500 -3.254 1.00 0.00 C ATOM 854 O ALA A 68 -2.111 6.962 -3.195 1.00 0.00 O ATOM 855 CB ALA A 68 -0.304 4.943 -5.067 1.00 0.00 C ATOM 0 H ALA A 68 -2.862 4.699 -3.522 1.00 0.00 H new ATOM 0 HA ALA A 68 0.035 4.638 -2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 68 0.593 5.544 -5.214 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -0.090 3.905 -5.320 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -1.100 5.317 -5.710 1.00 0.00 H new ATOM 861 N VAL A 69 0.059 7.232 -3.033 1.00 0.00 N ATOM 862 CA VAL A 69 -0.067 8.676 -2.710 1.00 0.00 C ATOM 863 C VAL A 69 1.194 9.380 -3.215 1.00 0.00 C ATOM 864 O VAL A 69 2.259 9.254 -2.646 1.00 0.00 O ATOM 865 CB VAL A 69 -0.218 8.858 -1.197 1.00 0.00 C ATOM 866 CG1 VAL A 69 0.992 8.269 -0.470 1.00 0.00 C ATOM 867 CG2 VAL A 69 -0.331 10.350 -0.872 1.00 0.00 C ATOM 0 H VAL A 69 1.017 6.884 -3.063 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.948 9.104 -3.189 1.00 0.00 H new ATOM 0 HB VAL A 69 -1.118 8.339 -0.866 1.00 0.00 H new ATOM 0 HG11 VAL A 69 0.872 8.405 0.605 1.00 0.00 H new ATOM 0 HG12 VAL A 69 1.069 7.205 -0.695 1.00 0.00 H new ATOM 0 HG13 VAL A 69 1.898 8.777 -0.801 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -0.439 10.481 0.205 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.567 10.866 -1.212 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -1.202 10.767 -1.377 1.00 0.00 H new ATOM 877 N LEU A 70 1.096 10.106 -4.291 1.00 0.00 N ATOM 878 CA LEU A 70 2.311 10.784 -4.824 1.00 0.00 C ATOM 879 C LEU A 70 2.450 12.163 -4.195 1.00 0.00 C ATOM 880 O LEU A 70 1.479 12.841 -3.955 1.00 0.00 O ATOM 881 CB LEU A 70 2.233 10.965 -6.347 1.00 0.00 C ATOM 882 CG LEU A 70 1.050 10.224 -6.963 1.00 0.00 C ATOM 883 CD1 LEU A 70 0.977 10.615 -8.432 1.00 0.00 C ATOM 884 CD2 LEU A 70 1.237 8.711 -6.863 1.00 0.00 C ATOM 0 H LEU A 70 0.238 10.259 -4.821 1.00 0.00 H new ATOM 0 HA LEU A 70 3.167 10.155 -4.580 1.00 0.00 H new ATOM 0 HB2 LEU A 70 2.154 12.027 -6.580 1.00 0.00 H new ATOM 0 HB3 LEU A 70 3.158 10.607 -6.800 1.00 0.00 H new ATOM 0 HG LEU A 70 0.137 10.490 -6.430 1.00 0.00 H new ATOM 0 HD11 LEU A 70 0.139 10.101 -8.904 1.00 0.00 H new ATOM 0 HD12 LEU A 70 0.835 11.693 -8.515 1.00 0.00 H new ATOM 0 HD13 LEU A 70 1.904 10.332 -8.930 1.00 0.00 H new ATOM 0 HD21 LEU A 70 0.379 8.208 -7.310 1.00 0.00 H new ATOM 0 HD22 LEU A 70 2.144 8.421 -7.393 1.00 0.00 H new ATOM 0 HD23 LEU A 70 1.321 8.423 -5.815 1.00 0.00 H new ATOM 896 N ALA A 71 3.657 12.598 -3.952 1.00 0.00 N ATOM 897 CA ALA A 71 3.840 13.951 -3.366 1.00 0.00 C ATOM 898 C ALA A 71 4.642 14.812 -4.332 1.00 0.00 C ATOM 899 O ALA A 71 5.764 14.506 -4.683 1.00 0.00 O ATOM 900 CB ALA A 71 4.580 13.873 -2.038 1.00 0.00 C ATOM 0 H ALA A 71 4.516 12.078 -4.133 1.00 0.00 H new ATOM 0 HA ALA A 71 2.857 14.389 -3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.701 14.876 -1.630 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.009 13.263 -1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 71 5.561 13.424 -2.194 1.00 0.00 H new ATOM 906 N LEU A 72 4.061 15.885 -4.762 1.00 0.00 N ATOM 907 CA LEU A 72 4.753 16.797 -5.709 1.00 0.00 C ATOM 908 C LEU A 72 5.015 18.137 -5.026 1.00 0.00 C ATOM 909 O LEU A 72 5.687 18.998 -5.556 1.00 0.00 O ATOM 910 CB LEU A 72 3.836 17.031 -6.899 1.00 0.00 C ATOM 911 CG LEU A 72 3.686 15.738 -7.707 1.00 0.00 C ATOM 912 CD1 LEU A 72 2.697 14.803 -7.009 1.00 0.00 C ATOM 913 CD2 LEU A 72 3.163 16.073 -9.104 1.00 0.00 C ATOM 0 H LEU A 72 3.121 16.177 -4.496 1.00 0.00 H new ATOM 0 HA LEU A 72 5.698 16.357 -6.027 1.00 0.00 H new ATOM 0 HB2 LEU A 72 2.859 17.370 -6.555 1.00 0.00 H new ATOM 0 HB3 LEU A 72 4.242 17.820 -7.532 1.00 0.00 H new ATOM 0 HG LEU A 72 4.656 15.246 -7.783 1.00 0.00 H new ATOM 0 HD11 LEU A 72 2.594 13.885 -7.588 1.00 0.00 H new ATOM 0 HD12 LEU A 72 3.065 14.564 -6.011 1.00 0.00 H new ATOM 0 HD13 LEU A 72 1.727 15.293 -6.930 1.00 0.00 H new ATOM 0 HD21 LEU A 72 3.055 15.155 -9.682 1.00 0.00 H new ATOM 0 HD22 LEU A 72 2.194 16.566 -9.021 1.00 0.00 H new ATOM 0 HD23 LEU A 72 3.866 16.737 -9.606 1.00 0.00 H new ATOM 925 N GLY A 73 4.454 18.328 -3.868 1.00 0.00 N ATOM 926 CA GLY A 73 4.626 19.621 -3.153 1.00 0.00 C ATOM 927 C GLY A 73 3.345 20.427 -3.348 1.00 0.00 C ATOM 928 O GLY A 73 3.119 20.995 -4.398 1.00 0.00 O ATOM 0 H GLY A 73 3.879 17.639 -3.382 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.814 19.451 -2.093 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.485 20.165 -3.546 1.00 0.00 H new ATOM 932 N ALA A 74 2.492 20.452 -2.354 1.00 0.00 N ATOM 933 CA ALA A 74 1.208 21.188 -2.474 1.00 0.00 C ATOM 934 C ALA A 74 0.255 20.450 -3.430 1.00 0.00 C ATOM 935 O ALA A 74 -0.860 20.876 -3.658 1.00 0.00 O ATOM 936 CB ALA A 74 1.507 22.573 -3.003 1.00 0.00 C ATOM 0 H ALA A 74 2.637 19.987 -1.458 1.00 0.00 H new ATOM 0 HA ALA A 74 0.723 21.253 -1.500 1.00 0.00 H new ATOM 0 HB1 ALA A 74 0.577 23.134 -3.100 1.00 0.00 H new ATOM 0 HB2 ALA A 74 2.173 23.090 -2.312 1.00 0.00 H new ATOM 0 HB3 ALA A 74 1.987 22.494 -3.979 1.00 0.00 H new ATOM 942 N GLY A 75 0.682 19.343 -3.982 1.00 0.00 N ATOM 943 CA GLY A 75 -0.189 18.567 -4.910 1.00 0.00 C ATOM 944 C GLY A 75 0.108 17.077 -4.724 1.00 0.00 C ATOM 945 O GLY A 75 1.238 16.686 -4.510 1.00 0.00 O ATOM 0 H GLY A 75 1.607 18.941 -3.827 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -1.239 18.772 -4.704 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -0.003 18.864 -5.942 1.00 0.00 H new ATOM 949 N SER A 76 -0.892 16.243 -4.790 1.00 0.00 N ATOM 950 CA SER A 76 -0.652 14.783 -4.601 1.00 0.00 C ATOM 951 C SER A 76 -1.675 13.980 -5.396 1.00 0.00 C ATOM 952 O SER A 76 -2.691 14.489 -5.825 1.00 0.00 O ATOM 953 CB SER A 76 -0.785 14.441 -3.115 1.00 0.00 C ATOM 954 OG SER A 76 -1.865 13.534 -2.933 1.00 0.00 O ATOM 0 H SER A 76 -1.862 16.506 -4.966 1.00 0.00 H new ATOM 0 HA SER A 76 0.349 14.534 -4.952 1.00 0.00 H new ATOM 0 HB2 SER A 76 0.141 13.999 -2.748 1.00 0.00 H new ATOM 0 HB3 SER A 76 -0.956 15.348 -2.536 1.00 0.00 H new ATOM 0 HG SER A 76 -1.950 13.313 -1.982 1.00 0.00 H new ATOM 960 N ALA A 77 -1.407 12.721 -5.593 1.00 0.00 N ATOM 961 CA ALA A 77 -2.351 11.863 -6.356 1.00 0.00 C ATOM 962 C ALA A 77 -2.582 10.566 -5.578 1.00 0.00 C ATOM 963 O ALA A 77 -1.660 9.823 -5.304 1.00 0.00 O ATOM 964 CB ALA A 77 -1.746 11.551 -7.721 1.00 0.00 C ATOM 0 H ALA A 77 -0.569 12.247 -5.256 1.00 0.00 H new ATOM 0 HA ALA A 77 -3.303 12.376 -6.493 1.00 0.00 H new ATOM 0 HB1 ALA A 77 -2.432 10.922 -8.288 1.00 0.00 H new ATOM 0 HB2 ALA A 77 -1.574 12.480 -8.264 1.00 0.00 H new ATOM 0 HB3 ALA A 77 -0.799 11.028 -7.588 1.00 0.00 H new ATOM 970 N LEU A 78 -3.802 10.296 -5.205 1.00 0.00 N ATOM 971 CA LEU A 78 -4.082 9.055 -4.429 1.00 0.00 C ATOM 972 C LEU A 78 -4.391 7.895 -5.373 1.00 0.00 C ATOM 973 O LEU A 78 -4.909 8.079 -6.457 1.00 0.00 O ATOM 974 CB LEU A 78 -5.273 9.293 -3.503 1.00 0.00 C ATOM 975 CG LEU A 78 -4.835 10.185 -2.340 1.00 0.00 C ATOM 976 CD1 LEU A 78 -5.513 11.551 -2.460 1.00 0.00 C ATOM 977 CD2 LEU A 78 -5.236 9.530 -1.017 1.00 0.00 C ATOM 0 H LEU A 78 -4.615 10.879 -5.403 1.00 0.00 H new ATOM 0 HA LEU A 78 -3.202 8.801 -3.839 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -6.088 9.765 -4.052 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -5.651 8.343 -3.126 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.753 10.314 -2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -5.201 12.186 -1.631 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -5.227 12.018 -3.403 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -6.595 11.424 -2.432 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -4.924 10.165 -0.188 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -6.318 9.401 -0.988 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.752 8.557 -0.931 1.00 0.00 H new ATOM 989 N LEU A 79 -4.065 6.699 -4.963 1.00 0.00 N ATOM 990 CA LEU A 79 -4.321 5.516 -5.821 1.00 0.00 C ATOM 991 C LEU A 79 -5.003 4.423 -5.014 1.00 0.00 C ATOM 992 O LEU A 79 -4.948 4.403 -3.799 1.00 0.00 O ATOM 993 CB LEU A 79 -2.994 4.980 -6.353 1.00 0.00 C ATOM 994 CG LEU A 79 -3.127 4.616 -7.827 1.00 0.00 C ATOM 995 CD1 LEU A 79 -3.526 3.149 -7.950 1.00 0.00 C ATOM 996 CD2 LEU A 79 -4.186 5.500 -8.480 1.00 0.00 C ATOM 0 H LEU A 79 -3.630 6.494 -4.064 1.00 0.00 H new ATOM 0 HA LEU A 79 -4.966 5.813 -6.648 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -2.213 5.730 -6.225 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -2.692 4.103 -5.780 1.00 0.00 H new ATOM 0 HG LEU A 79 -2.173 4.774 -8.331 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -3.622 2.885 -9.003 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -2.762 2.524 -7.488 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -4.480 2.988 -7.447 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -4.279 5.238 -9.534 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -5.144 5.348 -7.982 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -3.892 6.546 -8.391 1.00 0.00 H new ATOM 1008 N GLY A 80 -5.637 3.508 -5.690 1.00 0.00 N ATOM 1009 CA GLY A 80 -6.329 2.401 -4.986 1.00 0.00 C ATOM 1010 C GLY A 80 -6.760 1.328 -5.993 1.00 0.00 C ATOM 1011 O GLY A 80 -7.833 1.396 -6.558 1.00 0.00 O ATOM 0 H GLY A 80 -5.705 3.482 -6.707 1.00 0.00 H new ATOM 0 HA2 GLY A 80 -5.667 1.965 -4.238 1.00 0.00 H new ATOM 0 HA3 GLY A 80 -7.200 2.785 -4.456 1.00 0.00 H new ATOM 1015 N THR A 81 -5.943 0.331 -6.215 1.00 0.00 N ATOM 1016 CA THR A 81 -6.329 -0.742 -7.181 1.00 0.00 C ATOM 1017 C THR A 81 -6.537 -2.056 -6.424 1.00 0.00 C ATOM 1018 O THR A 81 -6.303 -2.144 -5.236 1.00 0.00 O ATOM 1019 CB THR A 81 -5.227 -0.942 -8.235 1.00 0.00 C ATOM 1020 OG1 THR A 81 -4.403 -2.039 -7.861 1.00 0.00 O ATOM 1021 CG2 THR A 81 -4.373 0.320 -8.355 1.00 0.00 C ATOM 0 H THR A 81 -5.031 0.213 -5.773 1.00 0.00 H new ATOM 0 HA THR A 81 -7.251 -0.445 -7.681 1.00 0.00 H new ATOM 0 HB THR A 81 -5.694 -1.146 -9.198 1.00 0.00 H new ATOM 0 HG1 THR A 81 -4.047 -2.470 -8.666 1.00 0.00 H new ATOM 0 HG21 THR A 81 -3.597 0.164 -9.104 1.00 0.00 H new ATOM 0 HG22 THR A 81 -5.003 1.158 -8.653 1.00 0.00 H new ATOM 0 HG23 THR A 81 -3.910 0.539 -7.393 1.00 0.00 H new ATOM 1029 N ASP A 82 -6.969 -3.079 -7.107 1.00 0.00 N ATOM 1030 CA ASP A 82 -7.182 -4.394 -6.436 1.00 0.00 C ATOM 1031 C ASP A 82 -6.244 -5.429 -7.066 1.00 0.00 C ATOM 1032 O ASP A 82 -5.799 -5.268 -8.186 1.00 0.00 O ATOM 1033 CB ASP A 82 -8.645 -4.836 -6.597 1.00 0.00 C ATOM 1034 CG ASP A 82 -8.979 -5.084 -8.076 1.00 0.00 C ATOM 1035 OD1 ASP A 82 -8.398 -4.427 -8.923 1.00 0.00 O ATOM 1036 OD2 ASP A 82 -9.825 -5.923 -8.333 1.00 0.00 O ATOM 0 H ASP A 82 -7.185 -3.062 -8.104 1.00 0.00 H new ATOM 0 HA ASP A 82 -6.965 -4.304 -5.372 1.00 0.00 H new ATOM 0 HB2 ASP A 82 -8.820 -5.745 -6.022 1.00 0.00 H new ATOM 0 HB3 ASP A 82 -9.308 -4.071 -6.193 1.00 0.00 H new ATOM 1041 N VAL A 83 -5.918 -6.479 -6.356 1.00 0.00 N ATOM 1042 CA VAL A 83 -4.987 -7.494 -6.932 1.00 0.00 C ATOM 1043 C VAL A 83 -5.478 -8.913 -6.625 1.00 0.00 C ATOM 1044 O VAL A 83 -5.942 -9.207 -5.543 1.00 0.00 O ATOM 1045 CB VAL A 83 -3.592 -7.295 -6.332 1.00 0.00 C ATOM 1046 CG1 VAL A 83 -2.728 -8.535 -6.589 1.00 0.00 C ATOM 1047 CG2 VAL A 83 -2.935 -6.074 -6.974 1.00 0.00 C ATOM 0 H VAL A 83 -6.252 -6.676 -5.413 1.00 0.00 H new ATOM 0 HA VAL A 83 -4.950 -7.366 -8.014 1.00 0.00 H new ATOM 0 HB VAL A 83 -3.683 -7.142 -5.257 1.00 0.00 H new ATOM 0 HG11 VAL A 83 -1.738 -8.384 -6.159 1.00 0.00 H new ATOM 0 HG12 VAL A 83 -3.195 -9.406 -6.129 1.00 0.00 H new ATOM 0 HG13 VAL A 83 -2.636 -8.698 -7.663 1.00 0.00 H new ATOM 0 HG21 VAL A 83 -1.942 -5.930 -6.549 1.00 0.00 H new ATOM 0 HG22 VAL A 83 -2.850 -6.230 -8.049 1.00 0.00 H new ATOM 0 HG23 VAL A 83 -3.544 -5.190 -6.782 1.00 0.00 H new ATOM 1057 N GLN A 84 -5.361 -9.797 -7.582 1.00 0.00 N ATOM 1058 CA GLN A 84 -5.793 -11.208 -7.374 1.00 0.00 C ATOM 1059 C GLN A 84 -4.605 -12.130 -7.659 1.00 0.00 C ATOM 1060 O GLN A 84 -4.354 -12.503 -8.787 1.00 0.00 O ATOM 1061 CB GLN A 84 -6.937 -11.537 -8.335 1.00 0.00 C ATOM 1062 CG GLN A 84 -8.257 -11.023 -7.758 1.00 0.00 C ATOM 1063 CD GLN A 84 -9.408 -11.902 -8.250 1.00 0.00 C ATOM 1064 OE1 GLN A 84 -10.317 -11.424 -8.899 1.00 0.00 O ATOM 1065 NE2 GLN A 84 -9.407 -13.176 -7.969 1.00 0.00 N ATOM 0 H GLN A 84 -4.981 -9.598 -8.507 1.00 0.00 H new ATOM 0 HA GLN A 84 -6.135 -11.347 -6.348 1.00 0.00 H new ATOM 0 HB2 GLN A 84 -6.751 -11.080 -9.307 1.00 0.00 H new ATOM 0 HB3 GLN A 84 -6.993 -12.614 -8.494 1.00 0.00 H new ATOM 0 HG2 GLN A 84 -8.218 -11.033 -6.669 1.00 0.00 H new ATOM 0 HG3 GLN A 84 -8.420 -9.989 -8.061 1.00 0.00 H new ATOM 0 HE21 GLN A 84 -8.644 -13.577 -7.424 1.00 0.00 H new ATOM 0 HE22 GLN A 84 -10.169 -13.771 -8.294 1.00 0.00 H new ATOM 1074 N VAL A 85 -3.864 -12.488 -6.648 1.00 0.00 N ATOM 1075 CA VAL A 85 -2.685 -13.371 -6.863 1.00 0.00 C ATOM 1076 C VAL A 85 -3.112 -14.838 -6.810 1.00 0.00 C ATOM 1077 O VAL A 85 -3.861 -15.248 -5.948 1.00 0.00 O ATOM 1078 CB VAL A 85 -1.647 -13.098 -5.775 1.00 0.00 C ATOM 1079 CG1 VAL A 85 -0.586 -14.204 -5.772 1.00 0.00 C ATOM 1080 CG2 VAL A 85 -0.983 -11.750 -6.054 1.00 0.00 C ATOM 0 H VAL A 85 -4.024 -12.207 -5.681 1.00 0.00 H new ATOM 0 HA VAL A 85 -2.254 -13.165 -7.843 1.00 0.00 H new ATOM 0 HB VAL A 85 -2.136 -13.078 -4.801 1.00 0.00 H new ATOM 0 HG11 VAL A 85 0.149 -14.001 -4.993 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -1.063 -15.165 -5.579 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -0.089 -14.234 -6.742 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -0.240 -11.544 -5.284 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -0.497 -11.779 -7.029 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -1.738 -10.964 -6.049 1.00 0.00 H new ATOM 1090 N GLU A 86 -2.635 -15.631 -7.732 1.00 0.00 N ATOM 1091 CA GLU A 86 -3.008 -17.075 -7.745 1.00 0.00 C ATOM 1092 C GLU A 86 -1.809 -17.914 -7.301 1.00 0.00 C ATOM 1093 O GLU A 86 -0.919 -17.431 -6.633 1.00 0.00 O ATOM 1094 CB GLU A 86 -3.416 -17.475 -9.165 1.00 0.00 C ATOM 1095 CG GLU A 86 -4.174 -16.321 -9.822 1.00 0.00 C ATOM 1096 CD GLU A 86 -5.158 -16.880 -10.849 1.00 0.00 C ATOM 1097 OE1 GLU A 86 -4.733 -17.668 -11.679 1.00 0.00 O ATOM 1098 OE2 GLU A 86 -6.319 -16.511 -10.791 1.00 0.00 O ATOM 0 H GLU A 86 -2.002 -15.341 -8.478 1.00 0.00 H new ATOM 0 HA GLU A 86 -3.841 -17.247 -7.063 1.00 0.00 H new ATOM 0 HB2 GLU A 86 -2.532 -17.725 -9.752 1.00 0.00 H new ATOM 0 HB3 GLU A 86 -4.042 -18.367 -9.137 1.00 0.00 H new ATOM 0 HG2 GLU A 86 -4.708 -15.745 -9.066 1.00 0.00 H new ATOM 0 HG3 GLU A 86 -3.474 -15.640 -10.306 1.00 0.00 H new ATOM 1105 N ALA A 87 -1.772 -19.169 -7.666 1.00 0.00 N ATOM 1106 CA ALA A 87 -0.624 -20.030 -7.267 1.00 0.00 C ATOM 1107 C ALA A 87 -0.228 -20.917 -8.450 1.00 0.00 C ATOM 1108 O ALA A 87 -1.030 -21.667 -8.970 1.00 0.00 O ATOM 1109 CB ALA A 87 -1.025 -20.908 -6.080 1.00 0.00 C ATOM 0 H ALA A 87 -2.489 -19.633 -8.224 1.00 0.00 H new ATOM 0 HA ALA A 87 0.220 -19.403 -6.978 1.00 0.00 H new ATOM 0 HB1 ALA A 87 -0.182 -21.536 -5.791 1.00 0.00 H new ATOM 0 HB2 ALA A 87 -1.311 -20.275 -5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 87 -1.868 -21.539 -6.362 1.00 0.00 H new