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 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= -0.591 USER MOD Single : A 29 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.13) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 34 TYR OH : rot 107:sc= 0.974 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.669 USER MOD Single : A 41 THR OG1 : rot 101:sc= 0.266 USER MOD Single : A 44 SER OG : rot 149:sc= 0.893 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.228 USER MOD Single : A 50 THR OG1 : rot 104:sc= 0.809 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.590 -1.536 -0.734 1.00 0.00 N ATOM 2 CA PRO A 18 2.012 -1.289 -0.525 1.00 0.00 C ATOM 3 C PRO A 18 2.335 0.195 -0.636 1.00 0.00 C ATOM 4 O PRO A 18 1.731 0.914 -1.433 1.00 0.00 O ATOM 5 CB PRO A 18 2.700 -2.113 -1.618 1.00 0.00 C ATOM 6 CG PRO A 18 1.708 -2.158 -2.730 1.00 0.00 C ATOM 7 CD PRO A 18 0.360 -2.210 -2.060 1.00 0.00 C ATOM 0 HA PRO A 18 2.348 -1.575 0.471 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.633 -1.649 -1.937 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.946 -3.114 -1.265 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.795 -1.280 -3.370 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.866 -3.031 -3.363 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.398 -1.691 -2.646 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.016 -3.237 -1.932 1.00 0.00 H new ATOM 17 N THR A 19 3.291 0.649 0.167 1.00 0.00 N ATOM 18 CA THR A 19 3.716 2.044 0.141 1.00 0.00 C ATOM 19 C THR A 19 5.232 2.157 0.042 1.00 0.00 C ATOM 20 O THR A 19 5.958 1.232 0.406 1.00 0.00 O ATOM 21 CB THR A 19 3.235 2.804 1.390 1.00 0.00 C ATOM 22 OG1 THR A 19 3.823 2.224 2.562 1.00 0.00 O ATOM 23 CG2 THR A 19 1.720 2.741 1.504 1.00 0.00 C ATOM 0 H THR A 19 3.787 0.070 0.845 1.00 0.00 H new ATOM 0 HA THR A 19 3.264 2.493 -0.743 1.00 0.00 H new ATOM 0 HB THR A 19 3.539 3.847 1.300 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.517 2.710 3.356 1.00 0.00 H new ATOM 0 HG21 THR A 19 1.399 3.284 2.393 1.00 0.00 H new ATOM 0 HG22 THR A 19 1.270 3.193 0.620 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.404 1.701 1.580 1.00 0.00 H new ATOM 31 N ARG A 20 5.703 3.296 -0.453 1.00 0.00 N ATOM 32 CA ARG A 20 7.135 3.538 -0.585 1.00 0.00 C ATOM 33 C ARG A 20 7.502 4.940 -0.114 1.00 0.00 C ATOM 34 O ARG A 20 6.656 5.833 -0.073 1.00 0.00 O ATOM 35 CB ARG A 20 7.634 3.278 -1.998 1.00 0.00 C ATOM 36 CG ARG A 20 7.485 1.841 -2.474 1.00 0.00 C ATOM 37 CD ARG A 20 8.389 0.877 -1.798 1.00 0.00 C ATOM 38 NE ARG A 20 8.345 -0.473 -2.340 1.00 0.00 N ATOM 39 CZ ARG A 20 7.475 -1.424 -1.952 1.00 0.00 C ATOM 40 NH1 ARG A 20 6.602 -1.196 -0.996 1.00 0.00 N ATOM 41 NH2 ARG A 20 7.537 -2.606 -2.541 1.00 0.00 N ATOM 0 H ARG A 20 5.114 4.066 -0.770 1.00 0.00 H new ATOM 0 HA ARG A 20 7.641 2.823 0.064 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.095 3.931 -2.684 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.686 3.557 -2.053 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.454 1.524 -2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.672 1.805 -3.547 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.411 1.249 -1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.132 0.839 -0.739 1.00 0.00 H new ATOM 0 HE ARG A 20 9.021 -0.715 -3.065 1.00 0.00 H new ATOM 0 HH11 ARG A 20 6.576 -0.286 -0.535 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.950 -1.929 -0.715 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.231 -2.778 -3.268 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.891 -3.346 -2.268 1.00 0.00 H new ATOM 55 N THR A 21 8.769 5.127 0.243 1.00 0.00 N ATOM 56 CA THR A 21 9.257 6.428 0.683 1.00 0.00 C ATOM 57 C THR A 21 10.450 6.879 -0.149 1.00 0.00 C ATOM 58 O THR A 21 11.488 6.219 -0.174 1.00 0.00 O ATOM 59 CB THR A 21 9.660 6.407 2.170 1.00 0.00 C ATOM 60 OG1 THR A 21 8.529 6.041 2.969 1.00 0.00 O ATOM 61 CG2 THR A 21 10.162 7.774 2.605 1.00 0.00 C ATOM 0 H THR A 21 9.477 4.392 0.236 1.00 0.00 H new ATOM 0 HA THR A 21 8.437 7.133 0.548 1.00 0.00 H new ATOM 0 HB THR A 21 10.459 5.678 2.304 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.787 6.026 3.914 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.442 7.741 3.658 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.031 8.050 2.007 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.374 8.513 2.463 1.00 0.00 H new ATOM 69 N VAL A 22 10.295 8.010 -0.831 1.00 0.00 N ATOM 70 CA VAL A 22 11.363 8.558 -1.659 1.00 0.00 C ATOM 71 C VAL A 22 11.630 10.018 -1.318 1.00 0.00 C ATOM 72 O VAL A 22 10.700 10.808 -1.158 1.00 0.00 O ATOM 73 CB VAL A 22 11.032 8.443 -3.159 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.136 9.069 -3.997 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.827 6.988 -3.550 1.00 0.00 C ATOM 0 H VAL A 22 9.439 8.565 -0.826 1.00 0.00 H new ATOM 0 HA VAL A 22 12.256 7.970 -1.448 1.00 0.00 H new ATOM 0 HB VAL A 22 10.105 8.984 -3.349 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.886 8.979 -5.054 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.237 10.123 -3.737 1.00 0.00 H new ATOM 0 HG13 VAL A 22 13.077 8.555 -3.802 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.594 6.926 -4.613 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.737 6.424 -3.345 1.00 0.00 H new ATOM 0 HG23 VAL A 22 10.003 6.569 -2.973 1.00 0.00 H new ATOM 85 N ALA A 23 12.906 10.370 -1.206 1.00 0.00 N ATOM 86 CA ALA A 23 13.300 11.750 -0.948 1.00 0.00 C ATOM 87 C ALA A 23 13.444 12.534 -2.246 1.00 0.00 C ATOM 88 O ALA A 23 14.142 12.106 -3.166 1.00 0.00 O ATOM 89 CB ALA A 23 14.598 11.790 -0.154 1.00 0.00 C ATOM 0 H ALA A 23 13.686 9.718 -1.290 1.00 0.00 H new ATOM 0 HA ALA A 23 12.513 12.221 -0.358 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.880 12.827 0.031 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.459 11.277 0.797 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.387 11.295 -0.721 1.00 0.00 H new ATOM 95 N ILE A 24 12.782 13.684 -2.313 1.00 0.00 N ATOM 96 CA ILE A 24 12.801 14.508 -3.516 1.00 0.00 C ATOM 97 C ILE A 24 13.263 15.926 -3.203 1.00 0.00 C ATOM 98 O ILE A 24 12.812 16.537 -2.234 1.00 0.00 O ATOM 99 CB ILE A 24 11.414 14.566 -4.183 1.00 0.00 C ATOM 100 CG1 ILE A 24 10.955 13.161 -4.581 1.00 0.00 C ATOM 101 CG2 ILE A 24 11.446 15.483 -5.397 1.00 0.00 C ATOM 102 CD1 ILE A 24 11.816 12.515 -5.643 1.00 0.00 C ATOM 0 H ILE A 24 12.226 14.067 -1.548 1.00 0.00 H new ATOM 0 HA ILE A 24 13.506 14.043 -4.205 1.00 0.00 H new ATOM 0 HB ILE A 24 10.700 14.971 -3.466 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.950 12.526 -3.695 1.00 0.00 H new ATOM 0 HG13 ILE A 24 9.928 13.213 -4.942 1.00 0.00 H new ATOM 0 HG21 ILE A 24 10.458 15.513 -5.857 1.00 0.00 H new ATOM 0 HG22 ILE A 24 11.732 16.488 -5.086 1.00 0.00 H new ATOM 0 HG23 ILE A 24 12.171 15.106 -6.119 1.00 0.00 H new ATOM 0 HD11 ILE A 24 11.428 11.522 -5.872 1.00 0.00 H new ATOM 0 HD12 ILE A 24 11.802 13.127 -6.545 1.00 0.00 H new ATOM 0 HD13 ILE A 24 12.840 12.429 -5.279 1.00 0.00 H new ATOM 114 N SER A 25 14.164 16.445 -4.031 1.00 0.00 N ATOM 115 CA SER A 25 14.784 17.740 -3.775 1.00 0.00 C ATOM 116 C SER A 25 13.836 18.881 -4.118 1.00 0.00 C ATOM 117 O SER A 25 13.867 19.938 -3.487 1.00 0.00 O ATOM 118 CB SER A 25 16.072 17.867 -4.563 1.00 0.00 C ATOM 119 OG SER A 25 15.845 17.879 -5.946 1.00 0.00 O ATOM 0 H SER A 25 14.481 15.988 -4.886 1.00 0.00 H new ATOM 0 HA SER A 25 15.012 17.803 -2.711 1.00 0.00 H new ATOM 0 HB2 SER A 25 16.585 18.784 -4.272 1.00 0.00 H new ATOM 0 HB3 SER A 25 16.733 17.038 -4.312 1.00 0.00 H new ATOM 0 HG SER A 25 16.700 17.964 -6.417 1.00 0.00 H new ATOM 125 N ASP A 26 12.993 18.662 -5.122 1.00 0.00 N ATOM 126 CA ASP A 26 11.998 19.651 -5.517 1.00 0.00 C ATOM 127 C ASP A 26 10.937 19.036 -6.421 1.00 0.00 C ATOM 128 O ASP A 26 11.183 18.032 -7.088 1.00 0.00 O ATOM 129 CB ASP A 26 12.667 20.835 -6.222 1.00 0.00 C ATOM 130 CG ASP A 26 11.834 22.110 -6.238 1.00 0.00 C ATOM 131 OD1 ASP A 26 10.738 22.086 -5.731 1.00 0.00 O ATOM 132 OD2 ASP A 26 12.358 23.132 -6.612 1.00 0.00 O ATOM 0 H ASP A 26 12.980 17.807 -5.677 1.00 0.00 H new ATOM 0 HA ASP A 26 11.508 20.009 -4.611 1.00 0.00 H new ATOM 0 HB2 ASP A 26 13.618 21.043 -5.733 1.00 0.00 H new ATOM 0 HB3 ASP A 26 12.893 20.550 -7.250 1.00 0.00 H new ATOM 137 N ALA A 27 9.756 19.643 -6.437 1.00 0.00 N ATOM 138 CA ALA A 27 8.660 19.167 -7.273 1.00 0.00 C ATOM 139 C ALA A 27 8.999 19.301 -8.752 1.00 0.00 C ATOM 140 O ALA A 27 8.469 18.570 -9.589 1.00 0.00 O ATOM 141 CB ALA A 27 7.380 19.922 -6.949 1.00 0.00 C ATOM 0 H ALA A 27 9.533 20.467 -5.879 1.00 0.00 H new ATOM 0 HA ALA A 27 8.506 18.109 -7.059 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.571 19.555 -7.581 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.121 19.766 -5.902 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.529 20.986 -7.132 1.00 0.00 H new ATOM 147 N ALA A 28 9.885 20.239 -9.069 1.00 0.00 N ATOM 148 CA ALA A 28 10.349 20.423 -10.439 1.00 0.00 C ATOM 149 C ALA A 28 11.131 19.210 -10.925 1.00 0.00 C ATOM 150 O ALA A 28 11.205 18.949 -12.126 1.00 0.00 O ATOM 151 CB ALA A 28 11.197 21.683 -10.546 1.00 0.00 C ATOM 0 H ALA A 28 10.297 20.884 -8.395 1.00 0.00 H new ATOM 0 HA ALA A 28 9.474 20.534 -11.079 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.536 21.807 -11.574 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.602 22.548 -10.253 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.061 21.597 -9.887 1.00 0.00 H new ATOM 157 N GLN A 29 11.711 18.472 -9.986 1.00 0.00 N ATOM 158 CA GLN A 29 12.589 17.356 -10.322 1.00 0.00 C ATOM 159 C GLN A 29 11.791 16.080 -10.555 1.00 0.00 C ATOM 160 O GLN A 29 12.140 15.265 -11.409 1.00 0.00 O ATOM 161 CB GLN A 29 13.615 17.128 -9.210 1.00 0.00 C ATOM 162 CG GLN A 29 14.535 18.312 -8.960 1.00 0.00 C ATOM 163 CD GLN A 29 15.294 18.729 -10.205 1.00 0.00 C ATOM 164 OE1 GLN A 29 15.890 17.896 -10.894 1.00 0.00 O ATOM 165 NE2 GLN A 29 15.279 20.023 -10.501 1.00 0.00 N ATOM 0 H GLN A 29 11.589 18.626 -8.985 1.00 0.00 H new ATOM 0 HA GLN A 29 13.111 17.611 -11.244 1.00 0.00 H new ATOM 0 HB2 GLN A 29 13.087 16.891 -8.286 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.221 16.258 -9.463 1.00 0.00 H new ATOM 0 HG2 GLN A 29 13.947 19.155 -8.597 1.00 0.00 H new ATOM 0 HG3 GLN A 29 15.245 18.057 -8.174 1.00 0.00 H new ATOM 0 HE21 GLN A 29 14.773 20.677 -9.904 1.00 0.00 H new ATOM 0 HE22 GLN A 29 15.773 20.363 -11.326 1.00 0.00 H new ATOM 174 N LEU A 30 10.718 15.910 -9.789 1.00 0.00 N ATOM 175 CA LEU A 30 9.886 14.718 -9.890 1.00 0.00 C ATOM 176 C LEU A 30 9.016 14.757 -11.141 1.00 0.00 C ATOM 177 O LEU A 30 8.191 15.655 -11.307 1.00 0.00 O ATOM 178 CB LEU A 30 9.012 14.574 -8.637 1.00 0.00 C ATOM 179 CG LEU A 30 8.169 13.294 -8.573 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.074 12.079 -8.418 1.00 0.00 C ATOM 181 CD2 LEU A 30 7.189 13.388 -7.414 1.00 0.00 C ATOM 0 H LEU A 30 10.405 16.584 -9.091 1.00 0.00 H new ATOM 0 HA LEU A 30 10.544 13.852 -9.965 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.656 14.610 -7.758 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.344 15.433 -8.579 1.00 0.00 H new ATOM 0 HG LEU A 30 7.606 13.183 -9.500 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.466 11.176 -8.374 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.751 12.019 -9.270 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.654 12.172 -7.499 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.590 12.478 -7.369 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.740 13.507 -6.481 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.534 14.247 -7.560 1.00 0.00 H new ATOM 193 N PRO A 31 9.207 13.778 -12.018 1.00 0.00 N ATOM 194 CA PRO A 31 8.405 13.670 -13.232 1.00 0.00 C ATOM 195 C PRO A 31 6.932 13.462 -12.902 1.00 0.00 C ATOM 196 O PRO A 31 6.592 12.823 -11.908 1.00 0.00 O ATOM 197 CB PRO A 31 9.005 12.470 -13.971 1.00 0.00 C ATOM 198 CG PRO A 31 10.372 12.324 -13.394 1.00 0.00 C ATOM 199 CD PRO A 31 10.239 12.717 -11.948 1.00 0.00 C ATOM 0 HA PRO A 31 8.432 14.576 -13.838 1.00 0.00 H new ATOM 0 HB2 PRO A 31 8.410 11.570 -13.816 1.00 0.00 H new ATOM 0 HB3 PRO A 31 9.044 12.645 -15.046 1.00 0.00 H new ATOM 0 HG2 PRO A 31 10.732 11.300 -13.491 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.087 12.964 -13.911 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.924 11.881 -11.324 1.00 0.00 H new ATOM 0 HD3 PRO A 31 11.178 13.086 -11.536 1.00 0.00 H new ATOM 207 N HIS A 32 6.061 14.007 -13.745 1.00 0.00 N ATOM 208 CA HIS A 32 4.637 13.697 -13.681 1.00 0.00 C ATOM 209 C HIS A 32 4.375 12.241 -14.048 1.00 0.00 C ATOM 210 O HIS A 32 5.145 11.629 -14.789 1.00 0.00 O ATOM 211 CB HIS A 32 3.840 14.622 -14.607 1.00 0.00 C ATOM 212 CG HIS A 32 3.622 15.992 -14.044 1.00 0.00 C ATOM 213 ND1 HIS A 32 2.798 16.230 -12.964 1.00 0.00 N ATOM 214 CD2 HIS A 32 4.118 17.197 -14.412 1.00 0.00 C ATOM 215 CE1 HIS A 32 2.798 17.523 -12.691 1.00 0.00 C ATOM 216 NE2 HIS A 32 3.590 18.131 -13.554 1.00 0.00 N ATOM 0 H HIS A 32 6.316 14.666 -14.481 1.00 0.00 H new ATOM 0 HA HIS A 32 4.309 13.858 -12.654 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.364 14.709 -15.559 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.872 14.166 -14.817 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.800 17.388 -15.227 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.244 18.001 -11.897 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.780 19.133 -13.580 1.00 0.00 H new ATOM 224 N ASP A 33 3.284 11.693 -13.526 1.00 0.00 N ATOM 225 CA ASP A 33 2.315 12.481 -12.773 1.00 0.00 C ATOM 226 C ASP A 33 2.588 12.406 -11.276 1.00 0.00 C ATOM 227 O ASP A 33 3.096 11.401 -10.778 1.00 0.00 O ATOM 228 CB ASP A 33 0.890 12.008 -13.072 1.00 0.00 C ATOM 229 CG ASP A 33 0.455 12.200 -14.518 1.00 0.00 C ATOM 230 OD1 ASP A 33 0.628 13.280 -15.033 1.00 0.00 O ATOM 231 OD2 ASP A 33 0.099 11.230 -15.143 1.00 0.00 O ATOM 0 H ASP A 33 3.048 10.704 -13.610 1.00 0.00 H new ATOM 0 HA ASP A 33 2.416 13.520 -13.086 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.810 10.951 -12.819 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.198 12.545 -12.423 1.00 0.00 H new ATOM 236 N TYR A 34 2.248 13.474 -10.563 1.00 0.00 N ATOM 237 CA TYR A 34 2.340 13.485 -9.109 1.00 0.00 C ATOM 238 C TYR A 34 1.410 14.530 -8.506 1.00 0.00 C ATOM 239 O TYR A 34 0.889 15.392 -9.212 1.00 0.00 O ATOM 240 CB TYR A 34 3.780 13.747 -8.664 1.00 0.00 C ATOM 241 CG TYR A 34 4.292 15.124 -9.024 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.080 16.205 -8.180 1.00 0.00 C ATOM 243 CD2 TYR A 34 4.988 15.338 -10.204 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.546 17.465 -8.503 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.458 16.594 -10.537 1.00 0.00 C ATOM 246 CZ TYR A 34 5.235 17.655 -9.684 1.00 0.00 C ATOM 247 OH TYR A 34 5.702 18.908 -10.011 1.00 0.00 O ATOM 0 H TYR A 34 1.906 14.344 -10.970 1.00 0.00 H new ATOM 0 HA TYR A 34 2.031 12.504 -8.749 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.845 13.617 -7.584 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.431 12.999 -9.115 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.542 16.059 -7.255 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.166 14.510 -10.874 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.372 18.296 -7.836 1.00 0.00 H new ATOM 0 HE2 TYR A 34 5.997 16.744 -11.461 1.00 0.00 H new ATOM 0 HH TYR A 34 6.676 18.932 -9.905 1.00 0.00 H new ATOM 257 N CYS A 35 1.205 14.447 -7.195 1.00 0.00 N ATOM 258 CA CYS A 35 0.392 15.427 -6.484 1.00 0.00 C ATOM 259 C CYS A 35 1.164 16.048 -5.327 1.00 0.00 C ATOM 260 O CYS A 35 2.097 15.445 -4.796 1.00 0.00 O ATOM 261 CB CYS A 35 -0.772 14.584 -5.963 1.00 0.00 C ATOM 262 SG CYS A 35 -1.778 13.814 -7.255 1.00 0.00 S ATOM 0 H CYS A 35 1.591 13.711 -6.604 1.00 0.00 H new ATOM 0 HA CYS A 35 0.082 16.262 -7.112 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.376 13.803 -5.314 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.414 15.214 -5.348 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.733 13.123 -6.707 1.00 0.00 H new ATOM 268 N THR A 36 0.772 17.257 -4.942 1.00 0.00 N ATOM 269 CA THR A 36 1.459 17.983 -3.880 1.00 0.00 C ATOM 270 C THR A 36 0.468 18.542 -2.865 1.00 0.00 C ATOM 271 O THR A 36 -0.599 19.033 -3.231 1.00 0.00 O ATOM 272 CB THR A 36 2.307 19.138 -4.443 1.00 0.00 C ATOM 273 OG1 THR A 36 3.241 18.626 -5.401 1.00 0.00 O ATOM 274 CG2 THR A 36 3.066 19.838 -3.325 1.00 0.00 C ATOM 0 H THR A 36 -0.019 17.756 -5.350 1.00 0.00 H new ATOM 0 HA THR A 36 2.117 17.268 -3.386 1.00 0.00 H new ATOM 0 HB THR A 36 1.642 19.856 -4.922 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.779 19.363 -5.760 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.660 20.651 -3.742 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.358 20.240 -2.601 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.725 19.124 -2.830 1.00 0.00 H new HETATM 282 N TPO A 37 0.830 18.464 -1.589 1.00 0.00 N HETATM 283 CA TPO A 37 -0.008 18.998 -0.522 1.00 0.00 C HETATM 284 CB TPO A 37 -0.029 18.063 0.702 1.00 0.00 C HETATM 285 CG2 TPO A 37 -0.242 16.621 0.268 1.00 0.00 C HETATM 286 OG1 TPO A 37 1.216 18.167 1.406 1.00 0.00 O HETATM 287 P TPO A 37 1.295 17.836 2.983 1.00 0.00 P HETATM 288 O1P TPO A 37 2.767 18.045 3.424 1.00 0.00 O HETATM 289 O2P TPO A 37 0.848 16.362 3.168 1.00 0.00 O HETATM 290 O3P TPO A 37 0.338 18.817 3.709 1.00 0.00 O HETATM 291 C TPO A 37 0.469 20.378 -0.086 1.00 0.00 C HETATM 292 O TPO A 37 1.597 20.776 -0.377 1.00 0.00 O HETATM 0 HG23 TPO A 37 -1.193 16.536 -0.258 1.00 0.00 H new HETATM 0 HG22 TPO A 37 0.568 16.317 -0.395 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -0.254 15.975 1.146 1.00 0.00 H new HETATM 0 HB TPO A 37 -0.850 18.360 1.354 1.00 0.00 H new HETATM 0 HA TPO A 37 -1.018 19.076 -0.925 1.00 0.00 H new HETATM 0 H TPO A 37 1.310 17.573 -1.463 1.00 0.00 H new ATOM 299 N PRO A 38 -0.397 21.103 0.614 1.00 0.00 N ATOM 300 CA PRO A 38 -0.103 22.476 1.009 1.00 0.00 C ATOM 301 C PRO A 38 1.201 22.555 1.793 1.00 0.00 C ATOM 302 O PRO A 38 1.919 23.552 1.721 1.00 0.00 O ATOM 303 CB PRO A 38 -1.312 22.888 1.855 1.00 0.00 C ATOM 304 CG PRO A 38 -2.435 22.066 1.325 1.00 0.00 C ATOM 305 CD PRO A 38 -1.821 20.741 0.956 1.00 0.00 C ATOM 0 HA PRO A 38 0.041 23.140 0.157 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.141 22.692 2.913 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.520 23.954 1.758 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.218 21.942 2.073 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -2.895 22.541 0.458 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -1.869 20.031 1.782 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.333 20.281 0.111 1.00 0.00 H new ATOM 313 N GLY A 39 1.501 21.500 2.541 1.00 0.00 N ATOM 314 CA GLY A 39 2.713 21.453 3.350 1.00 0.00 C ATOM 315 C GLY A 39 3.959 21.449 2.475 1.00 0.00 C ATOM 316 O GLY A 39 5.017 21.930 2.883 1.00 0.00 O ATOM 0 H GLY A 39 0.920 20.664 2.604 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.739 22.312 4.021 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.702 20.560 3.975 1.00 0.00 H new ATOM 320 N GLY A 40 3.828 20.903 1.271 1.00 0.00 N ATOM 321 CA GLY A 40 4.935 20.868 0.321 1.00 0.00 C ATOM 322 C GLY A 40 5.417 19.441 0.093 1.00 0.00 C ATOM 323 O GLY A 40 6.391 19.213 -0.626 1.00 0.00 O ATOM 0 H GLY A 40 2.966 20.478 0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.619 21.304 -0.627 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.758 21.478 0.694 1.00 0.00 H new ATOM 327 N THR A 41 4.732 18.484 0.708 1.00 0.00 N ATOM 328 CA THR A 41 5.065 17.075 0.540 1.00 0.00 C ATOM 329 C THR A 41 4.339 16.476 -0.659 1.00 0.00 C ATOM 330 O THR A 41 3.161 16.752 -0.885 1.00 0.00 O ATOM 331 CB THR A 41 4.716 16.257 1.798 1.00 0.00 C ATOM 332 OG1 THR A 41 5.396 16.808 2.933 1.00 0.00 O ATOM 333 CG2 THR A 41 5.128 14.804 1.622 1.00 0.00 C ATOM 0 H THR A 41 3.941 18.659 1.328 1.00 0.00 H new ATOM 0 HA THR A 41 6.141 17.026 0.372 1.00 0.00 H new ATOM 0 HB THR A 41 3.638 16.302 1.954 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.774 17.360 3.451 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.873 14.242 2.521 1.00 0.00 H new ATOM 0 HG22 THR A 41 4.603 14.378 0.767 1.00 0.00 H new ATOM 0 HG23 THR A 41 6.203 14.749 1.452 1.00 0.00 H new ATOM 341 N LEU A 42 5.050 15.656 -1.425 1.00 0.00 N ATOM 342 CA LEU A 42 4.515 15.113 -2.668 1.00 0.00 C ATOM 343 C LEU A 42 4.084 13.662 -2.496 1.00 0.00 C ATOM 344 O LEU A 42 4.490 12.992 -1.548 1.00 0.00 O ATOM 345 CB LEU A 42 5.557 15.231 -3.789 1.00 0.00 C ATOM 346 CG LEU A 42 5.593 16.586 -4.507 1.00 0.00 C ATOM 347 CD1 LEU A 42 6.112 17.664 -3.564 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.471 16.483 -5.744 1.00 0.00 C ATOM 0 H LEU A 42 5.999 15.353 -1.207 1.00 0.00 H new ATOM 0 HA LEU A 42 3.634 15.694 -2.940 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.543 15.034 -3.369 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.364 14.452 -4.527 1.00 0.00 H new ATOM 0 HG LEU A 42 4.584 16.861 -4.815 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.134 18.622 -4.083 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.455 17.736 -2.697 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.119 17.406 -3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.496 17.446 -6.254 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.482 16.202 -5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.065 15.727 -6.416 1.00 0.00 H new ATOM 360 N PHE A 43 3.257 13.183 -3.420 1.00 0.00 N ATOM 361 CA PHE A 43 2.890 11.772 -3.461 1.00 0.00 C ATOM 362 C PHE A 43 2.354 11.384 -4.832 1.00 0.00 C ATOM 363 O PHE A 43 1.806 12.216 -5.554 1.00 0.00 O ATOM 364 CB PHE A 43 1.854 11.459 -2.380 1.00 0.00 C ATOM 365 CG PHE A 43 0.544 12.170 -2.572 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.372 13.471 -2.123 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.518 11.539 -3.203 1.00 0.00 C ATOM 368 CE1 PHE A 43 -0.831 14.126 -2.297 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.723 12.193 -3.380 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.879 13.485 -2.927 1.00 0.00 C ATOM 0 H PHE A 43 2.828 13.751 -4.150 1.00 0.00 H new ATOM 0 HA PHE A 43 3.788 11.185 -3.269 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.674 10.384 -2.362 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.264 11.729 -1.407 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.189 13.978 -1.631 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.402 10.526 -3.560 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.952 15.138 -1.941 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.542 11.691 -3.873 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.821 13.996 -3.065 1.00 0.00 H new ATOM 380 N SER A 44 2.513 10.113 -5.185 1.00 0.00 N ATOM 381 CA SER A 44 1.934 9.580 -6.413 1.00 0.00 C ATOM 382 C SER A 44 1.740 8.072 -6.322 1.00 0.00 C ATOM 383 O SER A 44 2.529 7.373 -5.687 1.00 0.00 O ATOM 384 CB SER A 44 2.813 9.929 -7.598 1.00 0.00 C ATOM 385 OG SER A 44 2.249 9.515 -8.812 1.00 0.00 O ATOM 0 H SER A 44 3.039 9.432 -4.637 1.00 0.00 H new ATOM 0 HA SER A 44 0.953 10.035 -6.552 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.976 11.006 -7.623 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.790 9.462 -7.474 1.00 0.00 H new ATOM 0 HG SER A 44 2.524 10.127 -9.526 1.00 0.00 H new ATOM 391 N THR A 45 0.684 7.577 -6.959 1.00 0.00 N ATOM 392 CA THR A 45 0.380 6.151 -6.945 1.00 0.00 C ATOM 393 C THR A 45 0.499 5.549 -8.339 1.00 0.00 C ATOM 394 O THR A 45 -0.111 6.036 -9.290 1.00 0.00 O ATOM 395 CB THR A 45 -1.035 5.882 -6.399 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.142 6.399 -5.066 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.325 4.389 -6.384 1.00 0.00 C ATOM 0 H THR A 45 0.024 8.143 -7.492 1.00 0.00 H new ATOM 0 HA THR A 45 1.110 5.680 -6.286 1.00 0.00 H new ATOM 0 HB THR A 45 -1.759 6.376 -7.047 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.043 6.229 -4.720 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.329 4.217 -5.995 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.256 3.995 -7.398 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.598 3.884 -5.748 1.00 0.00 H new HETATM 405 N TPO A 46 1.287 4.485 -8.452 1.00 0.00 N HETATM 406 CA TPO A 46 1.556 3.866 -9.744 1.00 0.00 C HETATM 407 CB TPO A 46 2.921 3.151 -9.754 1.00 0.00 C HETATM 408 CG2 TPO A 46 4.009 4.072 -9.226 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.854 1.976 -8.936 1.00 0.00 O HETATM 410 P TPO A 46 3.886 0.757 -9.166 1.00 0.00 P HETATM 411 O1P TPO A 46 3.541 -0.340 -8.125 1.00 0.00 O HETATM 412 O2P TPO A 46 5.316 1.318 -8.951 1.00 0.00 O HETATM 413 O3P TPO A 46 3.684 0.249 -10.618 1.00 0.00 O HETATM 414 C TPO A 46 0.469 2.866 -10.113 1.00 0.00 C HETATM 415 O TPO A 46 -0.312 2.441 -9.261 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.071 4.960 -9.855 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.772 4.367 -8.204 1.00 0.00 H new HETATM 0 HG21 TPO A 46 4.966 3.550 -9.240 1.00 0.00 H new HETATM 0 HB TPO A 46 3.162 2.873 -10.780 1.00 0.00 H new HETATM 0 HA TPO A 46 1.571 4.670 -10.480 1.00 0.00 H new HETATM 0 H TPO A 46 1.970 4.409 -7.698 1.00 0.00 H new ATOM 422 N PRO A 47 0.422 2.493 -11.387 1.00 0.00 N ATOM 423 CA PRO A 47 -0.617 1.601 -11.887 1.00 0.00 C ATOM 424 C PRO A 47 -0.634 0.287 -11.116 1.00 0.00 C ATOM 425 O PRO A 47 -1.675 -0.356 -10.988 1.00 0.00 O ATOM 426 CB PRO A 47 -0.260 1.399 -13.364 1.00 0.00 C ATOM 427 CG PRO A 47 0.483 2.636 -13.738 1.00 0.00 C ATOM 428 CD PRO A 47 1.273 3.014 -12.513 1.00 0.00 C ATOM 0 HA PRO A 47 -1.619 2.011 -11.764 1.00 0.00 H new ATOM 0 HB2 PRO A 47 0.353 0.509 -13.507 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.154 1.272 -13.975 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.140 2.457 -14.589 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -0.202 3.434 -14.025 1.00 0.00 H new ATOM 0 HD2 PRO A 47 2.263 2.558 -12.515 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.419 4.092 -12.443 1.00 0.00 H new ATOM 436 N GLY A 48 0.528 -0.107 -10.605 1.00 0.00 N ATOM 437 CA GLY A 48 0.651 -1.348 -9.849 1.00 0.00 C ATOM 438 C GLY A 48 -0.156 -1.288 -8.558 1.00 0.00 C ATOM 439 O GLY A 48 -0.584 -2.316 -8.035 1.00 0.00 O ATOM 0 H GLY A 48 1.399 0.416 -10.701 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.306 -2.184 -10.458 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.700 -1.534 -9.617 1.00 0.00 H new ATOM 443 N GLY A 49 -0.361 -0.078 -8.050 1.00 0.00 N ATOM 444 CA GLY A 49 -1.175 0.125 -6.858 1.00 0.00 C ATOM 445 C GLY A 49 -0.314 0.514 -5.663 1.00 0.00 C ATOM 446 O GLY A 49 -0.792 0.559 -4.529 1.00 0.00 O ATOM 0 H GLY A 49 0.026 0.778 -8.446 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.913 0.904 -7.047 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.726 -0.788 -6.631 1.00 0.00 H new ATOM 450 N THR A 50 0.958 0.793 -5.924 1.00 0.00 N ATOM 451 CA THR A 50 1.885 1.196 -4.872 1.00 0.00 C ATOM 452 C THR A 50 1.838 2.701 -4.646 1.00 0.00 C ATOM 453 O THR A 50 2.024 3.486 -5.576 1.00 0.00 O ATOM 454 CB THR A 50 3.331 0.783 -5.204 1.00 0.00 C ATOM 455 OG1 THR A 50 3.401 -0.642 -5.349 1.00 0.00 O ATOM 456 CG2 THR A 50 4.278 1.224 -4.099 1.00 0.00 C ATOM 0 H THR A 50 1.371 0.748 -6.855 1.00 0.00 H new ATOM 0 HA THR A 50 1.570 0.684 -3.963 1.00 0.00 H new ATOM 0 HB THR A 50 3.627 1.265 -6.136 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.462 -0.871 -6.300 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.295 0.924 -4.350 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.235 2.308 -3.994 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.984 0.757 -3.159 1.00 0.00 H new ATOM 464 N ARG A 51 1.590 3.100 -3.403 1.00 0.00 N ATOM 465 CA ARG A 51 1.536 4.514 -3.047 1.00 0.00 C ATOM 466 C ARG A 51 2.906 5.028 -2.622 1.00 0.00 C ATOM 467 O ARG A 51 3.412 4.667 -1.560 1.00 0.00 O ATOM 468 CB ARG A 51 0.481 4.799 -1.988 1.00 0.00 C ATOM 469 CG ARG A 51 -0.919 4.320 -2.335 1.00 0.00 C ATOM 470 CD ARG A 51 -1.930 4.564 -1.275 1.00 0.00 C ATOM 471 NE ARG A 51 -1.794 3.712 -0.104 1.00 0.00 N ATOM 472 CZ ARG A 51 -2.473 3.880 1.047 1.00 0.00 C ATOM 473 NH1 ARG A 51 -3.308 4.884 1.202 1.00 0.00 N ATOM 474 NH2 ARG A 51 -2.261 3.020 2.028 1.00 0.00 N ATOM 0 H ARG A 51 1.423 2.463 -2.624 1.00 0.00 H new ATOM 0 HA ARG A 51 1.238 5.059 -3.943 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.789 4.330 -1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.448 5.874 -1.809 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.243 4.815 -3.250 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.882 3.251 -2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.864 5.606 -0.960 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.924 4.421 -1.699 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.138 2.933 -0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.450 5.551 0.444 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -3.814 4.996 2.081 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.598 2.255 1.901 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -2.760 3.121 2.912 1.00 0.00 H new ATOM 488 N ILE A 52 3.501 5.871 -3.458 1.00 0.00 N ATOM 489 CA ILE A 52 4.839 6.388 -3.200 1.00 0.00 C ATOM 490 C ILE A 52 4.783 7.792 -2.612 1.00 0.00 C ATOM 491 O ILE A 52 4.340 8.734 -3.271 1.00 0.00 O ATOM 492 CB ILE A 52 5.692 6.412 -4.482 1.00 0.00 C ATOM 493 CG1 ILE A 52 5.762 5.015 -5.104 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.089 6.935 -4.182 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.390 4.988 -6.478 1.00 0.00 C ATOM 0 H ILE A 52 3.077 6.211 -4.321 1.00 0.00 H new ATOM 0 HA ILE A 52 5.303 5.714 -2.479 1.00 0.00 H new ATOM 0 HB ILE A 52 5.220 7.084 -5.199 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.330 4.361 -4.442 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.754 4.605 -5.168 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.678 6.945 -5.099 1.00 0.00 H new ATOM 0 HG22 ILE A 52 7.021 7.947 -3.783 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.570 6.288 -3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.404 3.964 -6.852 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.810 5.614 -7.156 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.411 5.366 -6.419 1.00 0.00 H new ATOM 507 N ILE A 53 5.235 7.927 -1.370 1.00 0.00 N ATOM 508 CA ILE A 53 5.268 9.222 -0.702 1.00 0.00 C ATOM 509 C ILE A 53 6.614 9.908 -0.896 1.00 0.00 C ATOM 510 O ILE A 53 7.663 9.323 -0.629 1.00 0.00 O ATOM 511 CB ILE A 53 4.982 9.089 0.804 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.640 8.387 1.033 1.00 0.00 C ATOM 513 CG2 ILE A 53 4.990 10.456 1.471 1.00 0.00 C ATOM 514 CD1 ILE A 53 2.463 9.099 0.408 1.00 0.00 C ATOM 0 H ILE A 53 5.584 7.153 -0.805 1.00 0.00 H new ATOM 0 HA ILE A 53 4.486 9.830 -1.157 1.00 0.00 H new ATOM 0 HB ILE A 53 5.769 8.483 1.253 1.00 0.00 H new ATOM 0 HG12 ILE A 53 3.696 7.376 0.630 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.468 8.294 2.105 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.786 10.343 2.536 1.00 0.00 H new ATOM 0 HG22 ILE A 53 5.967 10.921 1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.223 11.086 1.020 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.549 8.541 0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 53 2.379 10.101 0.829 1.00 0.00 H new ATOM 0 HD13 ILE A 53 2.611 9.169 -0.670 1.00 0.00 H new ATOM 526 N TYR A 54 6.577 11.152 -1.361 1.00 0.00 N ATOM 527 CA TYR A 54 7.792 11.867 -1.735 1.00 0.00 C ATOM 528 C TYR A 54 8.124 12.956 -0.722 1.00 0.00 C ATOM 529 O TYR A 54 7.485 14.007 -0.696 1.00 0.00 O ATOM 530 CB TYR A 54 7.647 12.475 -3.131 1.00 0.00 C ATOM 531 CG TYR A 54 7.478 11.451 -4.231 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.566 10.736 -4.709 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.232 11.202 -4.790 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.419 9.800 -5.715 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.073 10.268 -5.794 1.00 0.00 C ATOM 536 CZ TYR A 54 7.169 9.568 -6.254 1.00 0.00 C ATOM 537 OH TYR A 54 7.017 8.637 -7.256 1.00 0.00 O ATOM 0 H TYR A 54 5.718 11.687 -1.488 1.00 0.00 H new ATOM 0 HA TYR A 54 8.612 11.149 -1.745 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.788 13.145 -3.137 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.527 13.082 -3.345 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.545 10.914 -4.288 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.372 11.749 -4.433 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.277 9.253 -6.078 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.096 10.086 -6.217 1.00 0.00 H new ATOM 0 HH TYR A 54 6.075 8.595 -7.523 1.00 0.00 H new ATOM 547 N ASP A 55 9.127 12.698 0.109 1.00 0.00 N ATOM 548 CA ASP A 55 9.491 13.617 1.181 1.00 0.00 C ATOM 549 C ASP A 55 10.388 14.735 0.667 1.00 0.00 C ATOM 550 O ASP A 55 11.518 14.492 0.242 1.00 0.00 O ATOM 551 CB ASP A 55 10.186 12.866 2.319 1.00 0.00 C ATOM 552 CG ASP A 55 10.536 13.732 3.522 1.00 0.00 C ATOM 553 OD1 ASP A 55 10.324 14.919 3.457 1.00 0.00 O ATOM 554 OD2 ASP A 55 10.864 13.184 4.547 1.00 0.00 O ATOM 0 H ASP A 55 9.704 11.858 0.061 1.00 0.00 H new ATOM 0 HA ASP A 55 8.573 14.064 1.562 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.541 12.052 2.648 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.100 12.413 1.934 1.00 0.00 H new ATOM 559 N ARG A 56 9.879 15.961 0.708 1.00 0.00 N ATOM 560 CA ARG A 56 10.655 17.128 0.305 1.00 0.00 C ATOM 561 C ARG A 56 11.904 17.281 1.165 1.00 0.00 C ATOM 562 O ARG A 56 11.815 17.432 2.383 1.00 0.00 O ATOM 563 CB ARG A 56 9.821 18.400 0.301 1.00 0.00 C ATOM 564 CG ARG A 56 10.547 19.640 -0.198 1.00 0.00 C ATOM 565 CD ARG A 56 9.702 20.859 -0.265 1.00 0.00 C ATOM 566 NE ARG A 56 8.634 20.798 -1.251 1.00 0.00 N ATOM 567 CZ ARG A 56 8.780 21.097 -2.556 1.00 0.00 C ATOM 568 NH1 ARG A 56 9.934 21.513 -3.030 1.00 0.00 N ATOM 569 NH2 ARG A 56 7.726 20.984 -3.345 1.00 0.00 N ATOM 0 H ARG A 56 8.930 16.173 1.017 1.00 0.00 H new ATOM 0 HA ARG A 56 10.975 16.961 -0.723 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.940 18.238 -0.320 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.466 18.588 1.314 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.397 19.837 0.456 1.00 0.00 H new ATOM 0 HG3 ARG A 56 10.949 19.436 -1.190 1.00 0.00 H new ATOM 0 HD2 ARG A 56 9.263 21.036 0.717 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.338 21.715 -0.489 1.00 0.00 H new ATOM 0 HE ARG A 56 7.710 20.508 -0.931 1.00 0.00 H new ATOM 0 HH11 ARG A 56 10.735 21.613 -2.407 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.028 21.735 -4.021 1.00 0.00 H new ATOM 0 HH21 ARG A 56 6.832 20.677 -2.961 1.00 0.00 H new ATOM 0 HH22 ARG A 56 7.806 21.204 -4.338 1.00 0.00 H new ATOM 583 N LYS A 57 13.067 17.244 0.523 1.00 0.00 N ATOM 584 CA LYS A 57 14.337 17.329 1.233 1.00 0.00 C ATOM 585 C LYS A 57 14.472 18.660 1.962 1.00 0.00 C ATOM 586 O LYS A 57 15.127 18.746 3.001 1.00 0.00 O ATOM 587 CB LYS A 57 15.505 17.140 0.265 1.00 0.00 C ATOM 588 CG LYS A 57 15.655 15.722 -0.273 1.00 0.00 C ATOM 589 CD LYS A 57 16.841 15.610 -1.217 1.00 0.00 C ATOM 590 CE LYS A 57 16.989 14.195 -1.756 1.00 0.00 C ATOM 591 NZ LYS A 57 18.174 14.059 -2.646 1.00 0.00 N ATOM 0 H LYS A 57 13.156 17.156 -0.489 1.00 0.00 H new ATOM 0 HA LYS A 57 14.359 16.530 1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 57 15.378 17.823 -0.575 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.429 17.423 0.770 1.00 0.00 H new ATOM 0 HG2 LYS A 57 15.782 15.028 0.558 1.00 0.00 H new ATOM 0 HG3 LYS A 57 14.744 15.431 -0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 57 16.715 16.306 -2.047 1.00 0.00 H new ATOM 0 HD3 LYS A 57 17.753 15.899 -0.694 1.00 0.00 H new ATOM 0 HE2 LYS A 57 17.079 13.497 -0.923 1.00 0.00 H new ATOM 0 HE3 LYS A 57 16.089 13.920 -2.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 18.238 13.080 -2.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 18.077 14.706 -3.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 19.036 14.296 -2.115 1.00 0.00 H new ATOM 605 N PHE A 58 13.848 19.696 1.412 1.00 0.00 N ATOM 606 CA PHE A 58 13.911 21.029 2.000 1.00 0.00 C ATOM 607 C PHE A 58 12.567 21.435 2.592 1.00 0.00 C ATOM 608 O PHE A 58 12.221 22.616 2.617 1.00 0.00 O ATOM 609 CB PHE A 58 14.356 22.053 0.955 1.00 0.00 C ATOM 610 CG PHE A 58 15.692 21.748 0.338 1.00 0.00 C ATOM 611 CD1 PHE A 58 16.868 22.080 0.995 1.00 0.00 C ATOM 612 CD2 PHE A 58 15.776 21.127 -0.899 1.00 0.00 C ATOM 613 CE1 PHE A 58 18.097 21.801 0.429 1.00 0.00 C ATOM 614 CE2 PHE A 58 17.004 20.846 -1.467 1.00 0.00 C ATOM 615 CZ PHE A 58 18.165 21.183 -0.803 1.00 0.00 C ATOM 0 H PHE A 58 13.292 19.638 0.559 1.00 0.00 H new ATOM 0 HA PHE A 58 14.644 21.004 2.806 1.00 0.00 H new ATOM 0 HB2 PHE A 58 13.605 22.104 0.167 1.00 0.00 H new ATOM 0 HB3 PHE A 58 14.397 23.038 1.420 1.00 0.00 H new ATOM 0 HD1 PHE A 58 16.822 22.562 1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 58 14.871 20.860 -1.425 1.00 0.00 H new ATOM 0 HE1 PHE A 58 19.005 22.067 0.951 1.00 0.00 H new ATOM 0 HE2 PHE A 58 17.055 20.362 -2.431 1.00 0.00 H new ATOM 0 HZ PHE A 58 19.125 20.964 -1.246 1.00 0.00 H new ATOM 625 N LEU A 59 11.813 20.449 3.065 1.00 0.00 N ATOM 626 CA LEU A 59 10.498 20.700 3.642 1.00 0.00 C ATOM 627 C LEU A 59 10.577 21.717 4.773 1.00 0.00 C ATOM 628 O LEU A 59 11.282 21.510 5.760 1.00 0.00 O ATOM 629 CB LEU A 59 9.880 19.389 4.146 1.00 0.00 C ATOM 630 CG LEU A 59 8.438 19.499 4.653 1.00 0.00 C ATOM 631 CD1 LEU A 59 7.515 19.919 3.516 1.00 0.00 C ATOM 632 CD2 LEU A 59 8.000 18.165 5.238 1.00 0.00 C ATOM 0 H LEU A 59 12.090 19.467 3.060 1.00 0.00 H new ATOM 0 HA LEU A 59 9.861 21.115 2.861 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.909 18.658 3.338 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.502 18.999 4.951 1.00 0.00 H new ATOM 0 HG LEU A 59 8.385 20.258 5.434 1.00 0.00 H new ATOM 0 HD11 LEU A 59 6.493 19.994 3.886 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.833 20.887 3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.558 19.177 2.719 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.974 18.245 5.598 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.056 17.395 4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.656 17.898 6.067 1.00 0.00 H new ATOM 644 N LEU A 60 9.849 22.819 4.623 1.00 0.00 N ATOM 645 CA LEU A 60 9.787 23.843 5.659 1.00 0.00 C ATOM 646 C LEU A 60 8.645 23.576 6.630 1.00 0.00 C ATOM 647 O LEU A 60 8.804 23.714 7.844 1.00 0.00 O ATOM 648 CB LEU A 60 9.633 25.231 5.023 1.00 0.00 C ATOM 649 CG LEU A 60 10.790 25.664 4.114 1.00 0.00 C ATOM 650 CD1 LEU A 60 10.467 27.000 3.458 1.00 0.00 C ATOM 651 CD2 LEU A 60 12.070 25.760 4.931 1.00 0.00 C ATOM 0 H LEU A 60 9.293 23.026 3.793 1.00 0.00 H new ATOM 0 HA LEU A 60 10.720 23.812 6.222 1.00 0.00 H new ATOM 0 HB2 LEU A 60 8.710 25.247 4.443 1.00 0.00 H new ATOM 0 HB3 LEU A 60 9.522 25.968 5.819 1.00 0.00 H new ATOM 0 HG LEU A 60 10.931 24.923 3.327 1.00 0.00 H new ATOM 0 HD11 LEU A 60 11.295 27.299 2.815 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.560 26.902 2.861 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.315 27.756 4.228 1.00 0.00 H new ATOM 0 HD21 LEU A 60 12.892 26.068 4.285 1.00 0.00 H new ATOM 0 HD22 LEU A 60 11.940 26.494 5.727 1.00 0.00 H new ATOM 0 HD23 LEU A 60 12.297 24.787 5.368 1.00 0.00 H new ATOM 663 N ASP A 61 7.494 23.191 6.092 1.00 0.00 N ATOM 664 CA ASP A 61 6.343 22.837 6.913 1.00 0.00 C ATOM 665 C ASP A 61 6.408 21.380 7.354 1.00 0.00 C ATOM 666 O ASP A 61 5.672 20.534 6.847 1.00 0.00 O ATOM 667 CB ASP A 61 5.040 23.098 6.155 1.00 0.00 C ATOM 668 CG ASP A 61 3.780 22.948 6.997 1.00 0.00 C ATOM 669 OD1 ASP A 61 3.902 22.746 8.182 1.00 0.00 O ATOM 670 OD2 ASP A 61 2.714 23.190 6.483 1.00 0.00 O ATOM 0 H ASP A 61 7.333 23.116 5.088 1.00 0.00 H new ATOM 0 HA ASP A 61 6.365 23.465 7.803 1.00 0.00 H new ATOM 0 HB2 ASP A 61 5.069 24.107 5.744 1.00 0.00 H new ATOM 0 HB3 ASP A 61 4.982 22.411 5.311 1.00 0.00 H new ATOM 675 N ARG A 62 7.295 21.093 8.301 1.00 0.00 N ATOM 676 CA ARG A 62 7.474 19.733 8.796 1.00 0.00 C ATOM 677 C ARG A 62 6.397 19.371 9.811 1.00 0.00 C ATOM 678 O ARG A 62 5.307 19.039 9.436 1.00 0.00 O ATOM 679 CB ARG A 62 8.869 19.506 9.360 1.00 0.00 C ATOM 680 CG ARG A 62 9.993 19.599 8.339 1.00 0.00 C ATOM 681 CD ARG A 62 11.356 19.470 8.917 1.00 0.00 C ATOM 682 NE ARG A 62 11.768 20.593 9.745 1.00 0.00 N ATOM 683 CZ ARG A 62 12.848 20.593 10.551 1.00 0.00 C ATOM 684 NH1 ARG A 62 13.603 19.523 10.670 1.00 0.00 N ATOM 685 NH2 ARG A 62 13.114 21.690 11.237 1.00 0.00 N ATOM 686 OXT ARG A 62 6.640 19.417 10.986 1.00 0.00 O ATOM 0 H ARG A 62 7.902 21.785 8.741 1.00 0.00 H new ATOM 0 HA ARG A 62 7.367 19.064 7.942 1.00 0.00 H new ATOM 0 HB2 ARG A 62 9.051 20.238 10.147 1.00 0.00 H new ATOM 0 HB3 ARG A 62 8.901 18.521 9.826 1.00 0.00 H new ATOM 0 HG2 ARG A 62 9.853 18.819 7.590 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.920 20.555 7.821 1.00 0.00 H new ATOM 0 HD2 ARG A 62 11.399 18.559 9.514 1.00 0.00 H new ATOM 0 HD3 ARG A 62 12.072 19.352 8.104 1.00 0.00 H new ATOM 0 HE ARG A 62 11.200 21.439 9.713 1.00 0.00 H new ATOM 0 HH11 ARG A 62 13.375 18.677 10.148 1.00 0.00 H new ATOM 0 HH12 ARG A 62 14.417 19.539 11.284 1.00 0.00 H new ATOM 0 HH21 ARG A 62 12.509 22.506 11.148 1.00 0.00 H new ATOM 0 HH22 ARG A 62 13.924 21.721 11.856 1.00 0.00 H new TER 700 ARG A 62