USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 344 hydrogens (12 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 NoAdj-H: A 37 TPO H2 : A 37 TPO N : A 36 THR C :(H bumps) USER MOD NoAdj-H: A 46 TPO H2 : A 46 TPO N : A 45 THR C :(H bumps) USER MOD Set 1.1: A 34 TYR OH : rot -123:sc= 0.00323 USER MOD Set 1.2: A 44 SER OG : rot 150:sc= 0.705 USER MOD Set 1.3: A 54 TYR OH : rot 171:sc= 0.808 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0533 X(o=-0.053,f=-0.11) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 101:sc= 0.841 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 104:sc= 0.561 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.122 0.060 -0.299 1.00 0.00 N ATOM 2 CA PRO A 18 1.388 0.197 0.409 1.00 0.00 C ATOM 3 C PRO A 18 1.966 1.596 0.239 1.00 0.00 C ATOM 4 O PRO A 18 1.657 2.292 -0.729 1.00 0.00 O ATOM 5 CB PRO A 18 2.285 -0.877 -0.214 1.00 0.00 C ATOM 6 CG PRO A 18 1.784 -1.014 -1.612 1.00 0.00 C ATOM 7 CD PRO A 18 0.296 -0.806 -1.524 1.00 0.00 C ATOM 0 HA PRO A 18 1.285 0.065 1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.333 -0.579 -0.195 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.212 -1.820 0.328 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.246 -0.277 -2.269 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.020 -1.997 -2.020 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.093 -0.317 -2.417 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -0.234 -1.753 -1.423 1.00 0.00 H new ATOM 17 N THR A 19 2.806 2.003 1.184 1.00 0.00 N ATOM 18 CA THR A 19 3.422 3.324 1.144 1.00 0.00 C ATOM 19 C THR A 19 4.933 3.223 0.978 1.00 0.00 C ATOM 20 O THR A 19 5.603 2.507 1.723 1.00 0.00 O ATOM 21 CB THR A 19 3.108 4.132 2.418 1.00 0.00 C ATOM 22 OG1 THR A 19 1.690 4.298 2.544 1.00 0.00 O ATOM 23 CG2 THR A 19 3.772 5.500 2.359 1.00 0.00 C ATOM 0 H THR A 19 3.076 1.436 1.988 1.00 0.00 H new ATOM 0 HA THR A 19 3.000 3.842 0.283 1.00 0.00 H new ATOM 0 HB THR A 19 3.495 3.588 3.280 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.491 4.810 3.355 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.539 6.057 3.267 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.852 5.377 2.275 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.401 6.047 1.493 1.00 0.00 H new ATOM 31 N ARG A 20 5.465 3.945 -0.002 1.00 0.00 N ATOM 32 CA ARG A 20 6.902 3.964 -0.247 1.00 0.00 C ATOM 33 C ARG A 20 7.491 5.339 0.041 1.00 0.00 C ATOM 34 O ARG A 20 7.033 6.346 -0.497 1.00 0.00 O ATOM 35 CB ARG A 20 7.252 3.491 -1.650 1.00 0.00 C ATOM 36 CG ARG A 20 8.737 3.503 -1.977 1.00 0.00 C ATOM 37 CD ARG A 20 9.069 3.007 -3.337 1.00 0.00 C ATOM 38 NE ARG A 20 10.487 3.023 -3.656 1.00 0.00 N ATOM 39 CZ ARG A 20 11.008 2.672 -4.847 1.00 0.00 C ATOM 40 NH1 ARG A 20 10.238 2.240 -5.821 1.00 0.00 N ATOM 41 NH2 ARG A 20 12.318 2.748 -5.003 1.00 0.00 N ATOM 0 H ARG A 20 4.921 4.526 -0.641 1.00 0.00 H new ATOM 0 HA ARG A 20 7.354 3.254 0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.874 2.477 -1.781 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.731 4.121 -2.371 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.111 4.521 -1.873 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.263 2.894 -1.242 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.698 1.987 -3.438 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.538 3.613 -4.071 1.00 0.00 H new ATOM 0 HE ARG A 20 11.133 3.321 -2.926 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.230 2.167 -5.680 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.648 1.978 -6.717 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.906 3.066 -4.232 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.741 2.489 -5.894 1.00 0.00 H new ATOM 55 N THR A 21 8.510 5.374 0.895 1.00 0.00 N ATOM 56 CA THR A 21 9.145 6.629 1.278 1.00 0.00 C ATOM 57 C THR A 21 10.352 6.926 0.399 1.00 0.00 C ATOM 58 O THR A 21 11.344 6.198 0.421 1.00 0.00 O ATOM 59 CB THR A 21 9.590 6.609 2.752 1.00 0.00 C ATOM 60 OG1 THR A 21 8.447 6.414 3.597 1.00 0.00 O ATOM 61 CG2 THR A 21 10.270 7.918 3.122 1.00 0.00 C ATOM 0 H THR A 21 8.913 4.547 1.335 1.00 0.00 H new ATOM 0 HA THR A 21 8.399 7.412 1.143 1.00 0.00 H new ATOM 0 HB THR A 21 10.297 5.791 2.890 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.732 6.400 4.535 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.578 7.885 4.167 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.146 8.064 2.490 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.574 8.744 2.974 1.00 0.00 H new ATOM 69 N VAL A 22 10.262 8.002 -0.377 1.00 0.00 N ATOM 70 CA VAL A 22 11.368 8.430 -1.224 1.00 0.00 C ATOM 71 C VAL A 22 11.748 9.879 -0.944 1.00 0.00 C ATOM 72 O VAL A 22 10.906 10.775 -1.009 1.00 0.00 O ATOM 73 CB VAL A 22 11.027 8.280 -2.719 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.172 8.789 -3.581 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.717 6.828 -3.050 1.00 0.00 C ATOM 0 H VAL A 22 9.433 8.593 -0.436 1.00 0.00 H new ATOM 0 HA VAL A 22 12.213 7.783 -0.987 1.00 0.00 H new ATOM 0 HB VAL A 22 10.142 8.880 -2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.913 8.675 -4.634 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.351 9.842 -3.363 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.073 8.215 -3.365 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.478 6.739 -4.110 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.585 6.209 -2.821 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.866 6.493 -2.457 1.00 0.00 H new ATOM 85 N ALA A 23 13.020 10.102 -0.632 1.00 0.00 N ATOM 86 CA ALA A 23 13.533 11.452 -0.431 1.00 0.00 C ATOM 87 C ALA A 23 14.014 12.059 -1.743 1.00 0.00 C ATOM 88 O ALA A 23 14.642 11.383 -2.558 1.00 0.00 O ATOM 89 CB ALA A 23 14.656 11.444 0.595 1.00 0.00 C ATOM 0 H ALA A 23 13.715 9.365 -0.513 1.00 0.00 H new ATOM 0 HA ALA A 23 12.718 12.070 -0.054 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.029 12.459 0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.279 11.062 1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.466 10.805 0.243 1.00 0.00 H new ATOM 95 N ILE A 24 13.715 13.339 -1.941 1.00 0.00 N ATOM 96 CA ILE A 24 14.020 14.011 -3.199 1.00 0.00 C ATOM 97 C ILE A 24 14.750 15.326 -2.956 1.00 0.00 C ATOM 98 O ILE A 24 14.696 15.885 -1.862 1.00 0.00 O ATOM 99 CB ILE A 24 12.745 14.285 -4.017 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.806 15.216 -3.246 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.043 12.980 -4.360 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.658 15.746 -4.074 1.00 0.00 C ATOM 0 H ILE A 24 13.262 13.932 -1.246 1.00 0.00 H new ATOM 0 HA ILE A 24 14.665 13.340 -3.766 1.00 0.00 H new ATOM 0 HB ILE A 24 13.029 14.777 -4.948 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.404 14.681 -2.386 1.00 0.00 H new ATOM 0 HG13 ILE A 24 12.381 16.057 -2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.144 13.192 -4.938 1.00 0.00 H new ATOM 0 HG22 ILE A 24 12.712 12.350 -4.947 1.00 0.00 H new ATOM 0 HG23 ILE A 24 11.770 12.461 -3.441 1.00 0.00 H new ATOM 0 HD11 ILE A 24 10.037 16.398 -3.460 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.050 16.310 -4.920 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.058 14.913 -4.440 1.00 0.00 H new ATOM 114 N SER A 25 15.432 15.816 -3.986 1.00 0.00 N ATOM 115 CA SER A 25 16.136 17.090 -3.903 1.00 0.00 C ATOM 116 C SER A 25 15.286 18.227 -4.457 1.00 0.00 C ATOM 117 O SER A 25 15.466 19.387 -4.087 1.00 0.00 O ATOM 118 CB SER A 25 17.456 17.008 -4.644 1.00 0.00 C ATOM 119 OG SER A 25 17.276 16.800 -6.018 1.00 0.00 O ATOM 0 H SER A 25 15.512 15.349 -4.889 1.00 0.00 H new ATOM 0 HA SER A 25 16.332 17.300 -2.852 1.00 0.00 H new ATOM 0 HB2 SER A 25 18.017 17.929 -4.488 1.00 0.00 H new ATOM 0 HB3 SER A 25 18.054 16.196 -4.230 1.00 0.00 H new ATOM 0 HG SER A 25 18.150 16.755 -6.459 1.00 0.00 H new ATOM 125 N ASP A 26 14.360 17.886 -5.348 1.00 0.00 N ATOM 126 CA ASP A 26 13.457 18.872 -5.929 1.00 0.00 C ATOM 127 C ASP A 26 12.300 18.198 -6.655 1.00 0.00 C ATOM 128 O ASP A 26 12.414 17.056 -7.101 1.00 0.00 O ATOM 129 CB ASP A 26 14.216 19.793 -6.889 1.00 0.00 C ATOM 130 CG ASP A 26 13.537 21.132 -7.143 1.00 0.00 C ATOM 131 OD1 ASP A 26 12.481 21.354 -6.600 1.00 0.00 O ATOM 132 OD2 ASP A 26 14.149 21.980 -7.748 1.00 0.00 O ATOM 0 H ASP A 26 14.216 16.934 -5.683 1.00 0.00 H new ATOM 0 HA ASP A 26 13.047 19.470 -5.115 1.00 0.00 H new ATOM 0 HB2 ASP A 26 15.213 19.975 -6.487 1.00 0.00 H new ATOM 0 HB3 ASP A 26 14.345 19.278 -7.841 1.00 0.00 H new ATOM 137 N ALA A 27 11.185 18.912 -6.769 1.00 0.00 N ATOM 138 CA ALA A 27 10.026 18.412 -7.500 1.00 0.00 C ATOM 139 C ALA A 27 10.092 18.802 -8.971 1.00 0.00 C ATOM 140 O ALA A 27 9.393 18.230 -9.807 1.00 0.00 O ATOM 141 CB ALA A 27 8.740 18.924 -6.869 1.00 0.00 C ATOM 0 H ALA A 27 11.059 19.840 -6.364 1.00 0.00 H new ATOM 0 HA ALA A 27 10.035 17.324 -7.442 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.884 18.542 -7.426 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.681 18.584 -5.835 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.732 20.014 -6.893 1.00 0.00 H new ATOM 147 N ALA A 28 10.937 19.779 -9.281 1.00 0.00 N ATOM 148 CA ALA A 28 11.116 20.229 -10.656 1.00 0.00 C ATOM 149 C ALA A 28 11.720 19.132 -11.521 1.00 0.00 C ATOM 150 O ALA A 28 11.563 19.132 -12.743 1.00 0.00 O ATOM 151 CB ALA A 28 11.985 21.479 -10.696 1.00 0.00 C ATOM 0 H ALA A 28 11.509 20.275 -8.598 1.00 0.00 H new ATOM 0 HA ALA A 28 10.134 20.472 -11.061 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.109 21.803 -11.729 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.507 22.273 -10.122 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.961 21.257 -10.265 1.00 0.00 H new ATOM 157 N GLN A 29 12.413 18.195 -10.882 1.00 0.00 N ATOM 158 CA GLN A 29 13.061 17.101 -11.595 1.00 0.00 C ATOM 159 C GLN A 29 12.131 15.901 -11.725 1.00 0.00 C ATOM 160 O GLN A 29 12.503 14.875 -12.293 1.00 0.00 O ATOM 161 CB GLN A 29 14.348 16.683 -10.878 1.00 0.00 C ATOM 162 CG GLN A 29 15.362 17.802 -10.716 1.00 0.00 C ATOM 163 CD GLN A 29 15.816 18.370 -12.047 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.159 17.627 -12.971 1.00 0.00 O ATOM 165 NE2 GLN A 29 15.824 19.694 -12.153 1.00 0.00 N ATOM 0 H GLN A 29 12.540 18.172 -9.870 1.00 0.00 H new ATOM 0 HA GLN A 29 13.307 17.457 -12.596 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.092 16.295 -9.892 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.810 15.866 -11.432 1.00 0.00 H new ATOM 0 HG2 GLN A 29 14.926 18.599 -10.114 1.00 0.00 H new ATOM 0 HG3 GLN A 29 16.228 17.427 -10.170 1.00 0.00 H new ATOM 0 HE21 GLN A 29 15.532 20.271 -11.364 1.00 0.00 H new ATOM 0 HE22 GLN A 29 16.122 20.134 -13.024 1.00 0.00 H new ATOM 174 N LEU A 30 10.921 16.036 -11.194 1.00 0.00 N ATOM 175 CA LEU A 30 9.944 14.955 -11.228 1.00 0.00 C ATOM 176 C LEU A 30 8.813 15.264 -12.200 1.00 0.00 C ATOM 177 O LEU A 30 8.529 16.427 -12.487 1.00 0.00 O ATOM 178 CB LEU A 30 9.384 14.702 -9.821 1.00 0.00 C ATOM 179 CG LEU A 30 10.428 14.328 -8.761 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.767 14.213 -7.394 1.00 0.00 C ATOM 181 CD2 LEU A 30 11.099 13.017 -9.148 1.00 0.00 C ATOM 0 H LEU A 30 10.593 16.885 -10.734 1.00 0.00 H new ATOM 0 HA LEU A 30 10.449 14.054 -11.576 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.858 15.598 -9.490 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.646 13.902 -9.879 1.00 0.00 H new ATOM 0 HG LEU A 30 11.187 15.108 -8.708 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.517 13.947 -6.649 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.313 15.168 -7.128 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.997 13.442 -7.426 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.841 12.752 -8.395 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.349 12.229 -9.212 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.589 13.131 -10.115 1.00 0.00 H new ATOM 193 N PRO A 31 8.170 14.216 -12.704 1.00 0.00 N ATOM 194 CA PRO A 31 6.992 14.374 -13.548 1.00 0.00 C ATOM 195 C PRO A 31 5.957 15.276 -12.887 1.00 0.00 C ATOM 196 O PRO A 31 5.798 15.263 -11.666 1.00 0.00 O ATOM 197 CB PRO A 31 6.474 12.945 -13.739 1.00 0.00 C ATOM 198 CG PRO A 31 7.676 12.085 -13.546 1.00 0.00 C ATOM 199 CD PRO A 31 8.497 12.779 -12.490 1.00 0.00 C ATOM 0 HA PRO A 31 7.216 14.855 -14.500 1.00 0.00 H new ATOM 0 HB2 PRO A 31 5.694 12.705 -13.016 1.00 0.00 H new ATOM 0 HB3 PRO A 31 6.043 12.808 -14.731 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.394 11.081 -13.228 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.237 11.980 -14.474 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.227 12.449 -11.487 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.562 12.584 -12.614 1.00 0.00 H new ATOM 207 N HIS A 32 5.256 16.058 -13.701 1.00 0.00 N ATOM 208 CA HIS A 32 4.375 17.102 -13.190 1.00 0.00 C ATOM 209 C HIS A 32 2.941 16.604 -13.072 1.00 0.00 C ATOM 210 O HIS A 32 2.045 17.349 -12.675 1.00 0.00 O ATOM 211 CB HIS A 32 4.428 18.342 -14.087 1.00 0.00 C ATOM 212 CG HIS A 32 5.771 19.000 -14.127 1.00 0.00 C ATOM 213 ND1 HIS A 32 6.391 19.493 -12.998 1.00 0.00 N ATOM 214 CD2 HIS A 32 6.613 19.247 -15.158 1.00 0.00 C ATOM 215 CE1 HIS A 32 7.558 20.015 -13.334 1.00 0.00 C ATOM 216 NE2 HIS A 32 7.715 19.878 -14.637 1.00 0.00 N ATOM 0 H HIS A 32 5.281 15.989 -14.718 1.00 0.00 H new ATOM 0 HA HIS A 32 4.727 17.372 -12.194 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.142 18.059 -15.100 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.690 19.064 -13.737 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.449 18.995 -16.195 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.263 20.475 -12.657 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.525 20.191 -15.171 1.00 0.00 H new ATOM 224 N ASP A 33 2.728 15.338 -13.419 1.00 0.00 N ATOM 225 CA ASP A 33 1.437 14.694 -13.213 1.00 0.00 C ATOM 226 C ASP A 33 1.320 14.132 -11.801 1.00 0.00 C ATOM 227 O ASP A 33 0.338 13.471 -11.466 1.00 0.00 O ATOM 228 CB ASP A 33 1.223 13.581 -14.242 1.00 0.00 C ATOM 229 CG ASP A 33 2.216 12.431 -14.140 1.00 0.00 C ATOM 230 OD1 ASP A 33 3.093 12.501 -13.312 1.00 0.00 O ATOM 231 OD2 ASP A 33 2.000 11.428 -14.776 1.00 0.00 O ATOM 0 H ASP A 33 3.435 14.738 -13.845 1.00 0.00 H new ATOM 0 HA ASP A 33 0.663 15.450 -13.343 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.214 13.185 -14.127 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.284 14.011 -15.242 1.00 0.00 H new ATOM 236 N TYR A 34 2.329 14.399 -10.979 1.00 0.00 N ATOM 237 CA TYR A 34 2.269 14.067 -9.561 1.00 0.00 C ATOM 238 C TYR A 34 1.273 14.956 -8.828 1.00 0.00 C ATOM 239 O TYR A 34 0.915 16.032 -9.308 1.00 0.00 O ATOM 240 CB TYR A 34 3.654 14.193 -8.922 1.00 0.00 C ATOM 241 CG TYR A 34 4.627 13.116 -9.349 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.309 12.234 -10.371 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.860 12.985 -8.727 1.00 0.00 C ATOM 244 CE1 TYR A 34 5.194 11.247 -10.764 1.00 0.00 C ATOM 245 CE2 TYR A 34 6.752 12.003 -9.112 1.00 0.00 C ATOM 246 CZ TYR A 34 6.415 11.136 -10.131 1.00 0.00 C ATOM 247 OH TYR A 34 7.301 10.157 -10.519 1.00 0.00 O ATOM 0 H TYR A 34 3.199 14.845 -11.271 1.00 0.00 H new ATOM 0 HA TYR A 34 1.931 13.034 -9.475 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.072 15.167 -9.174 1.00 0.00 H new ATOM 0 HB3 TYR A 34 3.547 14.163 -7.838 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.354 12.320 -10.868 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.127 13.662 -7.929 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.931 10.567 -11.561 1.00 0.00 H new ATOM 0 HE2 TYR A 34 7.708 11.914 -8.618 1.00 0.00 H new ATOM 0 HH TYR A 34 7.526 9.595 -9.748 1.00 0.00 H new ATOM 257 N CYS A 35 0.827 14.501 -7.662 1.00 0.00 N ATOM 258 CA CYS A 35 -0.170 15.228 -6.886 1.00 0.00 C ATOM 259 C CYS A 35 0.404 15.702 -5.556 1.00 0.00 C ATOM 260 O CYS A 35 1.390 15.154 -5.065 1.00 0.00 O ATOM 261 CB CYS A 35 -1.255 14.174 -6.659 1.00 0.00 C ATOM 262 SG CYS A 35 -2.005 13.534 -8.174 1.00 0.00 S ATOM 0 H CYS A 35 1.141 13.630 -7.233 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.530 16.127 -7.387 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.825 13.342 -6.102 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.038 14.605 -6.035 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.907 12.648 -7.871 1.00 0.00 H new ATOM 268 N THR A 36 -0.220 16.724 -4.980 1.00 0.00 N ATOM 269 CA THR A 36 0.269 17.319 -3.742 1.00 0.00 C ATOM 270 C THR A 36 -0.848 17.445 -2.714 1.00 0.00 C ATOM 271 O THR A 36 -1.957 17.868 -3.037 1.00 0.00 O ATOM 272 CB THR A 36 0.886 18.709 -3.987 1.00 0.00 C ATOM 273 OG1 THR A 36 1.965 18.596 -4.925 1.00 0.00 O ATOM 274 CG2 THR A 36 1.408 19.298 -2.686 1.00 0.00 C ATOM 0 H THR A 36 -1.066 17.157 -5.351 1.00 0.00 H new ATOM 0 HA THR A 36 1.041 16.652 -3.357 1.00 0.00 H new ATOM 0 HB THR A 36 0.115 19.368 -4.387 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.356 19.481 -5.082 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.840 20.280 -2.879 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.587 19.396 -1.976 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.172 18.641 -2.270 1.00 0.00 H new HETATM 282 N TPO A 37 -0.547 17.075 -1.474 1.00 0.00 N HETATM 283 CA TPO A 37 -1.527 17.140 -0.396 1.00 0.00 C HETATM 284 CB TPO A 37 -1.194 16.144 0.731 1.00 0.00 C HETATM 285 CG2 TPO A 37 -0.933 14.759 0.159 1.00 0.00 C HETATM 286 OG1 TPO A 37 -0.032 16.592 1.440 1.00 0.00 O HETATM 287 P TPO A 37 0.235 16.119 2.959 1.00 0.00 P HETATM 288 O1P TPO A 37 1.562 16.778 3.419 1.00 0.00 O HETATM 289 O2P TPO A 37 0.340 14.572 2.948 1.00 0.00 O HETATM 290 O3P TPO A 37 -0.967 16.604 3.811 1.00 0.00 O HETATM 291 C TPO A 37 -1.611 18.544 0.190 1.00 0.00 C HETATM 292 O TPO A 37 -0.725 19.370 -0.025 1.00 0.00 O HETATM 0 HG23 TPO A 37 -1.820 14.411 -0.370 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -0.092 14.804 -0.533 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -0.699 14.069 0.970 1.00 0.00 H new HETATM 0 HB TPO A 37 -2.044 16.090 1.411 1.00 0.00 H new HETATM 0 HA TPO A 37 -2.490 16.874 -0.832 1.00 0.00 H new HETATM 0 H TPO A 37 0.235 16.423 -1.414 1.00 0.00 H new ATOM 299 N PRO A 38 -2.683 18.807 0.929 1.00 0.00 N ATOM 300 CA PRO A 38 -2.907 20.126 1.510 1.00 0.00 C ATOM 301 C PRO A 38 -1.717 20.566 2.352 1.00 0.00 C ATOM 302 O PRO A 38 -1.423 21.757 2.454 1.00 0.00 O ATOM 303 CB PRO A 38 -4.176 19.954 2.350 1.00 0.00 C ATOM 304 CG PRO A 38 -4.919 18.848 1.680 1.00 0.00 C ATOM 305 CD PRO A 38 -3.860 17.901 1.184 1.00 0.00 C ATOM 0 HA PRO A 38 -3.021 20.906 0.757 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.937 19.703 3.383 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.765 20.871 2.373 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.596 18.352 2.375 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.527 19.224 0.857 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.626 17.135 1.923 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.174 17.384 0.277 1.00 0.00 H new ATOM 313 N GLY A 39 -1.036 19.598 2.956 1.00 0.00 N ATOM 314 CA GLY A 39 0.136 19.882 3.777 1.00 0.00 C ATOM 315 C GLY A 39 1.294 20.390 2.928 1.00 0.00 C ATOM 316 O GLY A 39 2.137 21.151 3.403 1.00 0.00 O ATOM 0 H GLY A 39 -1.276 18.609 2.892 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.118 20.625 4.533 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.439 18.979 4.307 1.00 0.00 H new ATOM 320 N GLY A 40 1.328 19.966 1.669 1.00 0.00 N ATOM 321 CA GLY A 40 2.328 20.451 0.725 1.00 0.00 C ATOM 322 C GLY A 40 3.379 19.386 0.441 1.00 0.00 C ATOM 323 O GLY A 40 4.549 19.700 0.217 1.00 0.00 O ATOM 0 H GLY A 40 0.674 19.287 1.279 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.842 20.743 -0.206 1.00 0.00 H new ATOM 0 HA3 GLY A 40 2.809 21.343 1.127 1.00 0.00 H new ATOM 327 N THR A 41 2.957 18.127 0.452 1.00 0.00 N ATOM 328 CA THR A 41 3.856 17.015 0.166 1.00 0.00 C ATOM 329 C THR A 41 3.519 16.363 -1.168 1.00 0.00 C ATOM 330 O THR A 41 2.365 16.023 -1.431 1.00 0.00 O ATOM 331 CB THR A 41 3.804 15.947 1.275 1.00 0.00 C ATOM 332 OG1 THR A 41 4.214 16.527 2.520 1.00 0.00 O ATOM 333 CG2 THR A 41 4.721 14.782 0.936 1.00 0.00 C ATOM 0 H THR A 41 1.997 17.850 0.656 1.00 0.00 H new ATOM 0 HA THR A 41 4.863 17.430 0.120 1.00 0.00 H new ATOM 0 HB THR A 41 2.781 15.579 1.357 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.424 16.727 3.064 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.672 14.037 1.730 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.404 14.331 -0.004 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.745 15.142 0.839 1.00 0.00 H new ATOM 341 N LEU A 42 4.532 16.192 -2.010 1.00 0.00 N ATOM 342 CA LEU A 42 4.351 15.552 -3.308 1.00 0.00 C ATOM 343 C LEU A 42 4.207 14.043 -3.164 1.00 0.00 C ATOM 344 O LEU A 42 4.882 13.422 -2.343 1.00 0.00 O ATOM 345 CB LEU A 42 5.526 15.890 -4.235 1.00 0.00 C ATOM 346 CG LEU A 42 5.277 15.632 -5.726 1.00 0.00 C ATOM 347 CD1 LEU A 42 4.165 16.539 -6.234 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.563 15.866 -6.504 1.00 0.00 C ATOM 0 H LEU A 42 5.489 16.488 -1.817 1.00 0.00 H new ATOM 0 HA LEU A 42 3.431 15.936 -3.748 1.00 0.00 H new ATOM 0 HB2 LEU A 42 5.782 16.941 -4.102 1.00 0.00 H new ATOM 0 HB3 LEU A 42 6.394 15.309 -3.922 1.00 0.00 H new ATOM 0 HG LEU A 42 4.965 14.598 -5.869 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.996 16.348 -7.294 1.00 0.00 H new ATOM 0 HD12 LEU A 42 3.249 16.338 -5.678 1.00 0.00 H new ATOM 0 HD13 LEU A 42 4.453 17.581 -6.094 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.386 15.683 -7.564 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.891 16.896 -6.364 1.00 0.00 H new ATOM 0 HD23 LEU A 42 7.336 15.187 -6.143 1.00 0.00 H new ATOM 360 N PHE A 43 3.323 13.459 -3.965 1.00 0.00 N ATOM 361 CA PHE A 43 3.164 12.010 -4.002 1.00 0.00 C ATOM 362 C PHE A 43 2.690 11.543 -5.372 1.00 0.00 C ATOM 363 O PHE A 43 2.215 12.340 -6.180 1.00 0.00 O ATOM 364 CB PHE A 43 2.183 11.552 -2.921 1.00 0.00 C ATOM 365 CG PHE A 43 0.762 11.966 -3.177 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.306 13.216 -2.786 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.122 11.106 -3.813 1.00 0.00 C ATOM 368 CE1 PHE A 43 -1.000 13.598 -3.021 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.430 11.486 -4.050 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.869 12.732 -3.654 1.00 0.00 C ATOM 0 H PHE A 43 2.705 13.967 -4.598 1.00 0.00 H new ATOM 0 HA PHE A 43 4.139 11.562 -3.808 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.226 10.466 -2.841 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.502 11.955 -1.960 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.981 13.899 -2.292 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.215 10.129 -4.126 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.342 14.574 -2.710 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.108 10.807 -4.545 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.891 13.030 -3.839 1.00 0.00 H new ATOM 380 N SER A 44 2.820 10.245 -5.626 1.00 0.00 N ATOM 381 CA SER A 44 2.298 9.649 -6.851 1.00 0.00 C ATOM 382 C SER A 44 2.010 8.165 -6.660 1.00 0.00 C ATOM 383 O SER A 44 2.695 7.483 -5.897 1.00 0.00 O ATOM 384 CB SER A 44 3.274 9.856 -7.990 1.00 0.00 C ATOM 385 OG SER A 44 4.381 9.001 -7.899 1.00 0.00 O ATOM 0 H SER A 44 3.282 9.586 -5.000 1.00 0.00 H new ATOM 0 HA SER A 44 1.359 10.144 -7.097 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.764 9.688 -8.939 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.615 10.891 -7.991 1.00 0.00 H new ATOM 0 HG SER A 44 4.714 8.800 -8.799 1.00 0.00 H new ATOM 391 N THR A 45 0.995 7.670 -7.360 1.00 0.00 N ATOM 392 CA THR A 45 0.607 6.268 -7.260 1.00 0.00 C ATOM 393 C THR A 45 0.824 5.540 -8.581 1.00 0.00 C ATOM 394 O THR A 45 0.348 5.980 -9.627 1.00 0.00 O ATOM 395 CB THR A 45 -0.867 6.118 -6.840 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.067 6.735 -5.561 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.249 4.647 -6.753 1.00 0.00 C ATOM 0 H THR A 45 0.426 8.220 -8.003 1.00 0.00 H new ATOM 0 HA THR A 45 1.241 5.821 -6.494 1.00 0.00 H new ATOM 0 HB THR A 45 -1.494 6.603 -7.588 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.006 6.641 -5.295 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.294 4.559 -6.455 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.109 4.176 -7.726 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.619 4.150 -6.015 1.00 0.00 H new HETATM 405 N TPO A 46 1.546 4.427 -8.525 1.00 0.00 N HETATM 406 CA TPO A 46 1.867 3.661 -9.725 1.00 0.00 C HETATM 407 CB TPO A 46 3.210 2.922 -9.579 1.00 0.00 C HETATM 408 CG2 TPO A 46 4.296 3.876 -9.107 1.00 0.00 C HETATM 409 OG1 TPO A 46 3.071 1.855 -8.632 1.00 0.00 O HETATM 410 P TPO A 46 4.065 0.585 -8.674 1.00 0.00 P HETATM 411 O1P TPO A 46 3.643 -0.369 -7.527 1.00 0.00 O HETATM 412 O2P TPO A 46 5.507 1.123 -8.469 1.00 0.00 O HETATM 413 O3P TPO A 46 3.900 -0.084 -10.064 1.00 0.00 O HETATM 414 C TPO A 46 0.773 2.650 -10.042 1.00 0.00 C HETATM 415 O TPO A 46 -0.076 2.356 -9.201 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.413 4.681 -9.832 1.00 0.00 H new HETATM 0 HG22 TPO A 46 4.017 4.296 -8.140 1.00 0.00 H new HETATM 0 HG21 TPO A 46 5.238 3.336 -9.010 1.00 0.00 H new HETATM 0 HB TPO A 46 3.493 2.519 -10.552 1.00 0.00 H new HETATM 0 HA TPO A 46 1.943 4.376 -10.544 1.00 0.00 H new HETATM 0 H TPO A 46 2.185 4.421 -7.730 1.00 0.00 H new ATOM 422 N PRO A 47 0.800 2.120 -11.260 1.00 0.00 N ATOM 423 CA PRO A 47 -0.229 1.195 -11.716 1.00 0.00 C ATOM 424 C PRO A 47 -0.351 0.001 -10.778 1.00 0.00 C ATOM 425 O PRO A 47 -1.427 -0.581 -10.634 1.00 0.00 O ATOM 426 CB PRO A 47 0.232 0.783 -13.118 1.00 0.00 C ATOM 427 CG PRO A 47 1.033 1.943 -13.602 1.00 0.00 C ATOM 428 CD PRO A 47 1.743 2.473 -12.385 1.00 0.00 C ATOM 0 HA PRO A 47 -1.223 1.643 -11.731 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.830 -0.128 -13.088 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -0.617 0.585 -13.773 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.744 1.637 -14.370 1.00 0.00 H new ATOM 0 HG3 PRO A 47 0.393 2.705 -14.046 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.720 2.008 -12.253 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.908 3.548 -12.451 1.00 0.00 H new ATOM 436 N GLY A 48 0.758 -0.361 -10.142 1.00 0.00 N ATOM 437 CA GLY A 48 0.777 -1.486 -9.215 1.00 0.00 C ATOM 438 C GLY A 48 -0.097 -1.212 -7.997 1.00 0.00 C ATOM 439 O GLY A 48 -0.603 -2.137 -7.364 1.00 0.00 O ATOM 0 H GLY A 48 1.656 0.109 -10.252 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.426 -2.385 -9.723 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.801 -1.680 -8.895 1.00 0.00 H new ATOM 443 N GLY A 49 -0.271 0.065 -7.676 1.00 0.00 N ATOM 444 CA GLY A 49 -1.139 0.468 -6.575 1.00 0.00 C ATOM 445 C GLY A 49 -0.335 1.074 -5.433 1.00 0.00 C ATOM 446 O GLY A 49 -0.899 1.604 -4.476 1.00 0.00 O ATOM 0 H GLY A 49 0.178 0.840 -8.163 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.871 1.192 -6.932 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.696 -0.396 -6.213 1.00 0.00 H new ATOM 450 N THR A 50 0.987 0.993 -5.539 1.00 0.00 N ATOM 451 CA THR A 50 1.873 1.536 -4.515 1.00 0.00 C ATOM 452 C THR A 50 1.848 3.058 -4.516 1.00 0.00 C ATOM 453 O THR A 50 2.003 3.691 -5.560 1.00 0.00 O ATOM 454 CB THR A 50 3.323 1.055 -4.709 1.00 0.00 C ATOM 455 OG1 THR A 50 3.363 -0.377 -4.668 1.00 0.00 O ATOM 456 CG2 THR A 50 4.221 1.616 -3.618 1.00 0.00 C ATOM 0 H THR A 50 1.469 0.556 -6.324 1.00 0.00 H new ATOM 0 HA THR A 50 1.505 1.171 -3.556 1.00 0.00 H new ATOM 0 HB THR A 50 3.681 1.407 -5.676 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.461 -0.728 -5.578 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.242 1.266 -3.771 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.202 2.705 -3.655 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.864 1.280 -2.644 1.00 0.00 H new ATOM 464 N ARG A 51 1.655 3.643 -3.338 1.00 0.00 N ATOM 465 CA ARG A 51 1.676 5.093 -3.189 1.00 0.00 C ATOM 466 C ARG A 51 3.038 5.577 -2.710 1.00 0.00 C ATOM 467 O ARG A 51 3.468 5.256 -1.602 1.00 0.00 O ATOM 468 CB ARG A 51 0.557 5.594 -2.287 1.00 0.00 C ATOM 469 CG ARG A 51 0.493 7.104 -2.128 1.00 0.00 C ATOM 470 CD ARG A 51 -0.638 7.585 -1.294 1.00 0.00 C ATOM 471 NE ARG A 51 -0.679 9.026 -1.105 1.00 0.00 N ATOM 472 CZ ARG A 51 -1.527 9.665 -0.276 1.00 0.00 C ATOM 473 NH1 ARG A 51 -2.429 9.002 0.413 1.00 0.00 N ATOM 474 NH2 ARG A 51 -1.445 10.981 -0.192 1.00 0.00 N ATOM 0 H ARG A 51 1.482 3.134 -2.471 1.00 0.00 H new ATOM 0 HA ARG A 51 1.498 5.519 -4.176 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -0.395 5.244 -2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.675 5.144 -1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 51 1.427 7.451 -1.687 1.00 0.00 H new ATOM 0 HG3 ARG A 51 0.419 7.559 -3.116 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.573 7.265 -1.753 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -0.582 7.105 -0.317 1.00 0.00 H new ATOM 0 HE ARG A 51 -0.019 9.593 -1.638 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.495 7.988 0.324 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -3.063 9.502 1.036 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -0.753 11.485 -0.746 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.074 11.493 0.427 1.00 0.00 H new ATOM 488 N ILE A 52 3.715 6.352 -3.551 1.00 0.00 N ATOM 489 CA ILE A 52 5.042 6.861 -3.226 1.00 0.00 C ATOM 490 C ILE A 52 4.969 8.282 -2.681 1.00 0.00 C ATOM 491 O ILE A 52 4.455 9.185 -3.340 1.00 0.00 O ATOM 492 CB ILE A 52 5.971 6.839 -4.454 1.00 0.00 C ATOM 493 CG1 ILE A 52 6.117 5.412 -4.987 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.331 7.421 -4.102 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.826 5.328 -6.320 1.00 0.00 C ATOM 0 H ILE A 52 3.365 6.642 -4.464 1.00 0.00 H new ATOM 0 HA ILE A 52 5.452 6.203 -2.460 1.00 0.00 H new ATOM 0 HB ILE A 52 5.527 7.454 -5.236 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.664 4.816 -4.257 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.127 4.967 -5.084 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.975 7.398 -4.981 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.210 8.451 -3.768 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.784 6.831 -3.305 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.891 4.286 -6.632 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.269 5.896 -7.065 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.830 5.742 -6.225 1.00 0.00 H new ATOM 507 N ILE A 53 5.488 8.473 -1.472 1.00 0.00 N ATOM 508 CA ILE A 53 5.529 9.794 -0.857 1.00 0.00 C ATOM 509 C ILE A 53 6.905 10.429 -1.008 1.00 0.00 C ATOM 510 O ILE A 53 7.917 9.838 -0.628 1.00 0.00 O ATOM 511 CB ILE A 53 5.163 9.733 0.638 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.814 9.033 0.829 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.131 11.130 1.235 1.00 0.00 C ATOM 514 CD1 ILE A 53 2.669 9.708 0.109 1.00 0.00 C ATOM 0 H ILE A 53 5.886 7.729 -0.899 1.00 0.00 H new ATOM 0 HA ILE A 53 4.792 10.406 -1.377 1.00 0.00 H new ATOM 0 HB ILE A 53 5.927 9.156 1.159 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.896 8.004 0.478 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.586 8.989 1.894 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.871 11.068 2.292 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.112 11.593 1.129 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.387 11.732 0.713 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.748 9.155 0.292 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.559 10.728 0.477 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.874 9.728 -0.961 1.00 0.00 H new ATOM 526 N TYR A 54 6.937 11.635 -1.563 1.00 0.00 N ATOM 527 CA TYR A 54 8.195 12.287 -1.906 1.00 0.00 C ATOM 528 C TYR A 54 8.559 13.355 -0.882 1.00 0.00 C ATOM 529 O TYR A 54 7.953 14.424 -0.845 1.00 0.00 O ATOM 530 CB TYR A 54 8.113 12.907 -3.304 1.00 0.00 C ATOM 531 CG TYR A 54 7.877 11.900 -4.408 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.910 11.104 -4.877 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.621 11.750 -4.979 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.701 10.183 -5.886 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.399 10.833 -5.986 1.00 0.00 C ATOM 536 CZ TYR A 54 7.442 10.050 -6.438 1.00 0.00 C ATOM 537 OH TYR A 54 7.228 9.135 -7.443 1.00 0.00 O ATOM 0 H TYR A 54 6.105 12.182 -1.785 1.00 0.00 H new ATOM 0 HA TYR A 54 8.977 11.527 -1.900 1.00 0.00 H new ATOM 0 HB2 TYR A 54 7.308 13.642 -3.318 1.00 0.00 H new ATOM 0 HB3 TYR A 54 9.039 13.444 -3.507 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.895 11.205 -4.447 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.803 12.362 -4.629 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.517 9.571 -6.241 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.415 10.729 -6.418 1.00 0.00 H new ATOM 0 HH TYR A 54 6.267 9.065 -7.623 1.00 0.00 H new ATOM 547 N ASP A 55 9.553 13.056 -0.052 1.00 0.00 N ATOM 548 CA ASP A 55 9.967 13.968 1.007 1.00 0.00 C ATOM 549 C ASP A 55 11.045 14.926 0.518 1.00 0.00 C ATOM 550 O ASP A 55 12.155 14.511 0.185 1.00 0.00 O ATOM 551 CB ASP A 55 10.469 13.186 2.223 1.00 0.00 C ATOM 552 CG ASP A 55 10.863 14.054 3.410 1.00 0.00 C ATOM 553 OD1 ASP A 55 10.850 15.255 3.274 1.00 0.00 O ATOM 554 OD2 ASP A 55 11.019 13.522 4.483 1.00 0.00 O ATOM 0 H ASP A 55 10.087 12.188 -0.093 1.00 0.00 H new ATOM 0 HA ASP A 55 9.097 14.555 1.300 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.691 12.491 2.539 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.330 12.587 1.925 1.00 0.00 H new ATOM 559 N ARG A 56 10.713 16.212 0.478 1.00 0.00 N ATOM 560 CA ARG A 56 11.657 17.235 0.043 1.00 0.00 C ATOM 561 C ARG A 56 12.771 17.427 1.063 1.00 0.00 C ATOM 562 O ARG A 56 12.534 17.900 2.175 1.00 0.00 O ATOM 563 CB ARG A 56 10.968 18.552 -0.284 1.00 0.00 C ATOM 564 CG ARG A 56 11.888 19.642 -0.809 1.00 0.00 C ATOM 565 CD ARG A 56 11.219 20.948 -1.043 1.00 0.00 C ATOM 566 NE ARG A 56 10.308 20.963 -2.175 1.00 0.00 N ATOM 567 CZ ARG A 56 10.680 21.161 -3.456 1.00 0.00 C ATOM 568 NH1 ARG A 56 11.935 21.398 -3.765 1.00 0.00 N ATOM 569 NH2 ARG A 56 9.745 21.135 -4.389 1.00 0.00 N ATOM 0 H ARG A 56 9.796 16.571 0.742 1.00 0.00 H new ATOM 0 HA ARG A 56 12.110 16.879 -0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.191 18.365 -1.025 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.471 18.918 0.614 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.702 19.787 -0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.336 19.304 -1.744 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.667 21.226 -0.145 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.982 21.711 -1.197 1.00 0.00 H new ATOM 0 HE ARG A 56 9.317 20.813 -1.987 1.00 0.00 H new ATOM 0 HH11 ARG A 56 12.643 21.434 -3.031 1.00 0.00 H new ATOM 0 HH12 ARG A 56 12.201 21.546 -4.738 1.00 0.00 H new ATOM 0 HH21 ARG A 56 8.772 20.968 -4.132 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.996 21.281 -5.367 1.00 0.00 H new ATOM 583 N LYS A 57 13.989 17.056 0.679 1.00 0.00 N ATOM 584 CA LYS A 57 15.137 17.154 1.572 1.00 0.00 C ATOM 585 C LYS A 57 15.364 18.592 2.022 1.00 0.00 C ATOM 586 O LYS A 57 15.848 18.838 3.127 1.00 0.00 O ATOM 587 CB LYS A 57 16.394 16.612 0.891 1.00 0.00 C ATOM 588 CG LYS A 57 16.411 15.099 0.715 1.00 0.00 C ATOM 589 CD LYS A 57 17.677 14.638 0.009 1.00 0.00 C ATOM 590 CE LYS A 57 17.688 13.128 -0.180 1.00 0.00 C ATOM 591 NZ LYS A 57 18.941 12.658 -0.830 1.00 0.00 N ATOM 0 H LYS A 57 14.206 16.684 -0.246 1.00 0.00 H new ATOM 0 HA LYS A 57 14.925 16.550 2.454 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.493 17.081 -0.088 1.00 0.00 H new ATOM 0 HB3 LYS A 57 17.265 16.908 1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 57 16.340 14.617 1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 57 15.538 14.788 0.141 1.00 0.00 H new ATOM 0 HD2 LYS A 57 17.753 15.128 -0.961 1.00 0.00 H new ATOM 0 HD3 LYS A 57 18.549 14.940 0.588 1.00 0.00 H new ATOM 0 HE2 LYS A 57 17.577 12.640 0.788 1.00 0.00 H new ATOM 0 HE3 LYS A 57 16.832 12.832 -0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 18.908 11.624 -0.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 19.035 13.103 -1.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 19.757 12.917 -0.239 1.00 0.00 H new ATOM 605 N PHE A 58 15.011 19.538 1.159 1.00 0.00 N ATOM 606 CA PHE A 58 15.265 20.950 1.424 1.00 0.00 C ATOM 607 C PHE A 58 13.977 21.684 1.773 1.00 0.00 C ATOM 608 O PHE A 58 13.858 22.890 1.551 1.00 0.00 O ATOM 609 CB PHE A 58 15.935 21.609 0.217 1.00 0.00 C ATOM 610 CG PHE A 58 17.230 20.961 -0.185 1.00 0.00 C ATOM 611 CD1 PHE A 58 18.417 21.299 0.445 1.00 0.00 C ATOM 612 CD2 PHE A 58 17.261 20.012 -1.196 1.00 0.00 C ATOM 613 CE1 PHE A 58 19.608 20.705 0.075 1.00 0.00 C ATOM 614 CE2 PHE A 58 18.451 19.414 -1.567 1.00 0.00 C ATOM 615 CZ PHE A 58 19.625 19.761 -0.932 1.00 0.00 C ATOM 0 H PHE A 58 14.548 19.353 0.269 1.00 0.00 H new ATOM 0 HA PHE A 58 15.937 21.014 2.280 1.00 0.00 H new ATOM 0 HB2 PHE A 58 15.248 21.582 -0.629 1.00 0.00 H new ATOM 0 HB3 PHE A 58 16.120 22.659 0.444 1.00 0.00 H new ATOM 0 HD1 PHE A 58 18.411 22.036 1.235 1.00 0.00 H new ATOM 0 HD2 PHE A 58 16.346 19.737 -1.699 1.00 0.00 H new ATOM 0 HE1 PHE A 58 20.526 20.979 0.574 1.00 0.00 H new ATOM 0 HE2 PHE A 58 18.461 18.675 -2.354 1.00 0.00 H new ATOM 0 HZ PHE A 58 20.555 19.295 -1.222 1.00 0.00 H new ATOM 625 N LEU A 59 13.015 20.951 2.322 1.00 0.00 N ATOM 626 CA LEU A 59 11.739 21.536 2.722 1.00 0.00 C ATOM 627 C LEU A 59 11.939 22.633 3.761 1.00 0.00 C ATOM 628 O LEU A 59 12.489 22.392 4.835 1.00 0.00 O ATOM 629 CB LEU A 59 10.805 20.448 3.268 1.00 0.00 C ATOM 630 CG LEU A 59 9.389 20.920 3.617 1.00 0.00 C ATOM 631 CD1 LEU A 59 8.675 21.403 2.362 1.00 0.00 C ATOM 632 CD2 LEU A 59 8.620 19.781 4.271 1.00 0.00 C ATOM 0 H LEU A 59 13.094 19.950 2.501 1.00 0.00 H new ATOM 0 HA LEU A 59 11.281 21.986 1.841 1.00 0.00 H new ATOM 0 HB2 LEU A 59 10.733 19.649 2.530 1.00 0.00 H new ATOM 0 HB3 LEU A 59 11.258 20.017 4.161 1.00 0.00 H new ATOM 0 HG LEU A 59 9.446 21.753 4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.670 21.736 2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 59 9.231 22.232 1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 59 8.613 20.587 1.642 1.00 0.00 H new ATOM 0 HD21 LEU A 59 7.613 20.117 4.519 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.562 18.938 3.582 1.00 0.00 H new ATOM 0 HD23 LEU A 59 9.133 19.471 5.181 1.00 0.00 H new ATOM 644 N LEU A 60 11.488 23.839 3.434 1.00 0.00 N ATOM 645 CA LEU A 60 11.600 24.972 4.345 1.00 0.00 C ATOM 646 C LEU A 60 10.367 25.091 5.230 1.00 0.00 C ATOM 647 O LEU A 60 10.373 25.816 6.225 1.00 0.00 O ATOM 648 CB LEU A 60 11.816 26.269 3.554 1.00 0.00 C ATOM 649 CG LEU A 60 13.097 26.313 2.712 1.00 0.00 C ATOM 650 CD1 LEU A 60 13.159 27.616 1.924 1.00 0.00 C ATOM 651 CD2 LEU A 60 14.309 26.175 3.621 1.00 0.00 C ATOM 0 H LEU A 60 11.041 24.057 2.544 1.00 0.00 H new ATOM 0 HA LEU A 60 12.462 24.803 4.991 1.00 0.00 H new ATOM 0 HB2 LEU A 60 10.961 26.421 2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 60 11.831 27.105 4.254 1.00 0.00 H new ATOM 0 HG LEU A 60 13.095 25.485 2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 60 14.072 27.638 1.329 1.00 0.00 H new ATOM 0 HD12 LEU A 60 12.294 27.684 1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 60 13.155 28.459 2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 60 15.219 26.206 3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 60 14.320 26.994 4.340 1.00 0.00 H new ATOM 0 HD23 LEU A 60 14.258 25.225 4.154 1.00 0.00 H new ATOM 663 N ASP A 61 9.310 24.373 4.863 1.00 0.00 N ATOM 664 CA ASP A 61 8.073 24.380 5.636 1.00 0.00 C ATOM 665 C ASP A 61 8.131 23.370 6.776 1.00 0.00 C ATOM 666 O ASP A 61 7.822 22.193 6.590 1.00 0.00 O ATOM 667 CB ASP A 61 6.874 24.085 4.733 1.00 0.00 C ATOM 668 CG ASP A 61 5.526 24.145 5.438 1.00 0.00 C ATOM 669 OD1 ASP A 61 5.510 24.324 6.633 1.00 0.00 O ATOM 670 OD2 ASP A 61 4.525 24.172 4.762 1.00 0.00 O ATOM 0 H ASP A 61 9.285 23.779 4.034 1.00 0.00 H new ATOM 0 HA ASP A 61 7.955 25.374 6.066 1.00 0.00 H new ATOM 0 HB2 ASP A 61 6.871 24.798 3.909 1.00 0.00 H new ATOM 0 HB3 ASP A 61 6.998 23.094 4.297 1.00 0.00 H new ATOM 675 N ARG A 62 8.530 23.837 7.954 1.00 0.00 N ATOM 676 CA ARG A 62 8.615 22.977 9.129 1.00 0.00 C ATOM 677 C ARG A 62 7.230 22.572 9.618 1.00 0.00 C ATOM 678 O ARG A 62 6.637 21.683 9.071 1.00 0.00 O ATOM 679 CB ARG A 62 9.436 23.610 10.244 1.00 0.00 C ATOM 680 CG ARG A 62 9.653 22.723 11.459 1.00 0.00 C ATOM 681 CD ARG A 62 10.497 23.333 12.519 1.00 0.00 C ATOM 682 NE ARG A 62 10.732 22.476 13.670 1.00 0.00 N ATOM 683 CZ ARG A 62 11.473 22.820 14.741 1.00 0.00 C ATOM 684 NH1 ARG A 62 12.085 23.983 14.797 1.00 0.00 N ATOM 685 NH2 ARG A 62 11.590 21.947 15.725 1.00 0.00 N ATOM 686 OXT ARG A 62 6.732 23.142 10.548 1.00 0.00 O ATOM 0 H ARG A 62 8.800 24.806 8.121 1.00 0.00 H new ATOM 0 HA ARG A 62 9.139 22.071 8.826 1.00 0.00 H new ATOM 0 HB2 ARG A 62 10.408 23.896 9.843 1.00 0.00 H new ATOM 0 HB3 ARG A 62 8.941 24.527 10.565 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.683 22.467 11.886 1.00 0.00 H new ATOM 0 HG3 ARG A 62 10.115 21.790 11.135 1.00 0.00 H new ATOM 0 HD2 ARG A 62 11.458 23.610 12.086 1.00 0.00 H new ATOM 0 HD3 ARG A 62 10.023 24.254 12.858 1.00 0.00 H new ATOM 0 HE ARG A 62 10.306 21.549 13.666 1.00 0.00 H new ATOM 0 HH11 ARG A 62 12.002 24.641 14.022 1.00 0.00 H new ATOM 0 HH12 ARG A 62 12.642 24.227 15.616 1.00 0.00 H new ATOM 0 HH21 ARG A 62 11.126 21.041 15.661 1.00 0.00 H new ATOM 0 HH22 ARG A 62 12.145 22.179 16.549 1.00 0.00 H new TER 700 ARG A 62