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 USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 32 HIS : no HD1:sc= -0.0251 X(o=-0.025,f=-0.36) USER MOD Single : A 34 TYR OH : rot 106:sc= 0.461 USER MOD Single : A 35 CYS SG : rot 180:sc=-0.00423 USER MOD Single : A 36 THR OG1 : rot 29:sc= 0.11 USER MOD Single : A 41 THR OG1 : rot 63:sc= 0.779 USER MOD Single : A 44 SER OG : rot 140:sc= 0.909 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.374 USER MOD Single : A 50 THR OG1 : rot 106:sc= 0.685 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 0.082 -1.147 -0.989 1.00 0.00 N ATOM 2 CA PRO A 18 1.524 -0.949 -0.893 1.00 0.00 C ATOM 3 C PRO A 18 1.865 0.519 -0.673 1.00 0.00 C ATOM 4 O PRO A 18 1.383 1.393 -1.394 1.00 0.00 O ATOM 5 CB PRO A 18 2.062 -1.474 -2.227 1.00 0.00 C ATOM 6 CG PRO A 18 0.965 -2.328 -2.762 1.00 0.00 C ATOM 7 CD PRO A 18 -0.311 -1.680 -2.292 1.00 0.00 C ATOM 0 HA PRO A 18 1.967 -1.469 -0.044 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.297 -0.657 -2.909 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.979 -2.047 -2.087 1.00 0.00 H new ATOM 0 HG2 PRO A 18 1.002 -2.379 -3.850 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.046 -3.350 -2.392 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.644 -0.895 -2.971 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -1.127 -2.398 -2.210 1.00 0.00 H new ATOM 17 N THR A 19 2.700 0.784 0.326 1.00 0.00 N ATOM 18 CA THR A 19 3.123 2.145 0.631 1.00 0.00 C ATOM 19 C THR A 19 4.642 2.257 0.662 1.00 0.00 C ATOM 20 O THR A 19 5.320 1.443 1.289 1.00 0.00 O ATOM 21 CB THR A 19 2.556 2.625 1.979 1.00 0.00 C ATOM 22 OG1 THR A 19 1.123 2.576 1.942 1.00 0.00 O ATOM 23 CG2 THR A 19 3.003 4.049 2.269 1.00 0.00 C ATOM 0 H THR A 19 3.098 0.072 0.939 1.00 0.00 H new ATOM 0 HA THR A 19 2.731 2.780 -0.164 1.00 0.00 H new ATOM 0 HB THR A 19 2.929 1.971 2.767 1.00 0.00 H new ATOM 0 HG1 THR A 19 0.763 2.880 2.801 1.00 0.00 H new ATOM 0 HG21 THR A 19 2.593 4.371 3.226 1.00 0.00 H new ATOM 0 HG22 THR A 19 4.092 4.088 2.310 1.00 0.00 H new ATOM 0 HG23 THR A 19 2.646 4.710 1.480 1.00 0.00 H new ATOM 31 N ARG A 20 5.170 3.268 -0.019 1.00 0.00 N ATOM 32 CA ARG A 20 6.611 3.483 -0.077 1.00 0.00 C ATOM 33 C ARG A 20 6.962 4.938 0.209 1.00 0.00 C ATOM 34 O ARG A 20 6.122 5.827 0.075 1.00 0.00 O ATOM 35 CB ARG A 20 7.210 3.014 -1.395 1.00 0.00 C ATOM 36 CG ARG A 20 7.040 1.531 -1.683 1.00 0.00 C ATOM 37 CD ARG A 20 7.838 0.641 -0.801 1.00 0.00 C ATOM 38 NE ARG A 20 7.740 -0.773 -1.125 1.00 0.00 N ATOM 39 CZ ARG A 20 6.798 -1.605 -0.640 1.00 0.00 C ATOM 40 NH1 ARG A 20 5.896 -1.180 0.217 1.00 0.00 N ATOM 41 NH2 ARG A 20 6.818 -2.867 -1.031 1.00 0.00 N ATOM 0 H ARG A 20 4.621 3.952 -0.539 1.00 0.00 H new ATOM 0 HA ARG A 20 7.058 2.871 0.706 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.755 3.581 -2.207 1.00 0.00 H new ATOM 0 HB3 ARG A 20 8.274 3.250 -1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 20 5.986 1.272 -1.583 1.00 0.00 H new ATOM 0 HG3 ARG A 20 7.318 1.340 -2.719 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.884 0.941 -0.854 1.00 0.00 H new ATOM 0 HD3 ARG A 20 7.516 0.788 0.230 1.00 0.00 H new ATOM 0 HE ARG A 20 8.433 -1.162 -1.764 1.00 0.00 H new ATOM 0 HH11 ARG A 20 5.903 -0.207 0.524 1.00 0.00 H new ATOM 0 HH12 ARG A 20 5.189 -1.823 0.575 1.00 0.00 H new ATOM 0 HH21 ARG A 20 7.534 -3.188 -1.683 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.118 -3.521 -0.681 1.00 0.00 H new ATOM 55 N THR A 21 8.210 5.172 0.604 1.00 0.00 N ATOM 56 CA THR A 21 8.677 6.521 0.900 1.00 0.00 C ATOM 57 C THR A 21 9.955 6.842 0.135 1.00 0.00 C ATOM 58 O THR A 21 10.948 6.120 0.236 1.00 0.00 O ATOM 59 CB THR A 21 8.932 6.714 2.406 1.00 0.00 C ATOM 60 OG1 THR A 21 7.722 6.464 3.134 1.00 0.00 O ATOM 61 CG2 THR A 21 9.407 8.131 2.691 1.00 0.00 C ATOM 0 H THR A 21 8.915 4.445 0.726 1.00 0.00 H new ATOM 0 HA THR A 21 7.887 7.202 0.584 1.00 0.00 H new ATOM 0 HB THR A 21 9.705 6.013 2.720 1.00 0.00 H new ATOM 0 HG1 THR A 21 7.886 6.585 4.093 1.00 0.00 H new ATOM 0 HG21 THR A 21 9.582 8.248 3.761 1.00 0.00 H new ATOM 0 HG22 THR A 21 10.334 8.320 2.149 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.646 8.842 2.368 1.00 0.00 H new ATOM 69 N VAL A 22 9.925 7.928 -0.631 1.00 0.00 N ATOM 70 CA VAL A 22 11.094 8.371 -1.379 1.00 0.00 C ATOM 71 C VAL A 22 11.444 9.816 -1.048 1.00 0.00 C ATOM 72 O VAL A 22 10.568 10.680 -0.994 1.00 0.00 O ATOM 73 CB VAL A 22 10.877 8.239 -2.898 1.00 0.00 C ATOM 74 CG1 VAL A 22 12.075 8.794 -3.656 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.634 6.787 -3.277 1.00 0.00 C ATOM 0 H VAL A 22 9.101 8.518 -0.749 1.00 0.00 H new ATOM 0 HA VAL A 22 11.920 7.724 -1.083 1.00 0.00 H new ATOM 0 HB VAL A 22 9.996 8.819 -3.172 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.906 8.693 -4.728 1.00 0.00 H new ATOM 0 HG12 VAL A 22 12.207 9.847 -3.407 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.971 8.240 -3.376 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.483 6.712 -4.354 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.497 6.187 -2.989 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.748 6.419 -2.760 1.00 0.00 H new ATOM 85 N ALA A 23 12.728 10.074 -0.828 1.00 0.00 N ATOM 86 CA ALA A 23 13.207 11.428 -0.576 1.00 0.00 C ATOM 87 C ALA A 23 13.625 12.114 -1.870 1.00 0.00 C ATOM 88 O ALA A 23 14.278 11.510 -2.721 1.00 0.00 O ATOM 89 CB ALA A 23 14.361 11.407 0.415 1.00 0.00 C ATOM 0 H ALA A 23 13.458 9.361 -0.819 1.00 0.00 H new ATOM 0 HA ALA A 23 12.387 12.001 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.707 12.425 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.025 10.969 1.355 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.179 10.812 0.009 1.00 0.00 H new ATOM 95 N ILE A 24 13.246 13.380 -2.012 1.00 0.00 N ATOM 96 CA ILE A 24 13.566 14.144 -3.211 1.00 0.00 C ATOM 97 C ILE A 24 14.182 15.492 -2.856 1.00 0.00 C ATOM 98 O ILE A 24 14.122 15.930 -1.707 1.00 0.00 O ATOM 99 CB ILE A 24 12.319 14.374 -4.084 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.271 15.182 -3.315 1.00 0.00 C ATOM 101 CG2 ILE A 24 11.740 13.046 -4.544 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.091 15.612 -4.158 1.00 0.00 C ATOM 0 H ILE A 24 12.717 13.898 -1.311 1.00 0.00 H new ATOM 0 HA ILE A 24 14.289 13.555 -3.776 1.00 0.00 H new ATOM 0 HB ILE A 24 12.613 14.943 -4.966 1.00 0.00 H new ATOM 0 HG12 ILE A 24 10.909 14.586 -2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.746 16.068 -2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 24 10.859 13.227 -5.160 1.00 0.00 H new ATOM 0 HG22 ILE A 24 12.486 12.506 -5.127 1.00 0.00 H new ATOM 0 HG23 ILE A 24 11.459 12.451 -3.675 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.392 16.179 -3.543 1.00 0.00 H new ATOM 0 HD12 ILE A 24 10.440 16.236 -4.981 1.00 0.00 H new ATOM 0 HD13 ILE A 24 9.589 14.731 -4.558 1.00 0.00 H new ATOM 114 N SER A 25 14.774 16.147 -3.849 1.00 0.00 N ATOM 115 CA SER A 25 15.408 17.443 -3.643 1.00 0.00 C ATOM 116 C SER A 25 14.605 18.560 -4.296 1.00 0.00 C ATOM 117 O SER A 25 14.543 19.676 -3.782 1.00 0.00 O ATOM 118 CB SER A 25 16.825 17.424 -4.184 1.00 0.00 C ATOM 119 OG SER A 25 16.859 17.141 -5.556 1.00 0.00 O ATOM 0 H SER A 25 14.828 15.800 -4.807 1.00 0.00 H new ATOM 0 HA SER A 25 15.441 17.638 -2.571 1.00 0.00 H new ATOM 0 HB2 SER A 25 17.296 18.390 -4.001 1.00 0.00 H new ATOM 0 HB3 SER A 25 17.409 16.678 -3.645 1.00 0.00 H new ATOM 0 HG SER A 25 17.788 17.139 -5.867 1.00 0.00 H new ATOM 125 N ASP A 26 13.990 18.252 -5.434 1.00 0.00 N ATOM 126 CA ASP A 26 13.257 19.250 -6.202 1.00 0.00 C ATOM 127 C ASP A 26 11.959 18.676 -6.755 1.00 0.00 C ATOM 128 O ASP A 26 11.974 17.819 -7.639 1.00 0.00 O ATOM 129 CB ASP A 26 14.121 19.789 -7.345 1.00 0.00 C ATOM 130 CG ASP A 26 13.491 20.936 -8.124 1.00 0.00 C ATOM 131 OD1 ASP A 26 12.371 21.283 -7.832 1.00 0.00 O ATOM 132 OD2 ASP A 26 14.185 21.556 -8.893 1.00 0.00 O ATOM 0 H ASP A 26 13.985 17.318 -5.844 1.00 0.00 H new ATOM 0 HA ASP A 26 13.008 20.070 -5.529 1.00 0.00 H new ATOM 0 HB2 ASP A 26 15.074 20.124 -6.936 1.00 0.00 H new ATOM 0 HB3 ASP A 26 14.339 18.974 -8.035 1.00 0.00 H new ATOM 137 N ALA A 27 10.835 19.151 -6.229 1.00 0.00 N ATOM 138 CA ALA A 27 9.525 18.697 -6.679 1.00 0.00 C ATOM 139 C ALA A 27 9.347 18.924 -8.175 1.00 0.00 C ATOM 140 O ALA A 27 8.693 18.136 -8.858 1.00 0.00 O ATOM 141 CB ALA A 27 8.423 19.399 -5.898 1.00 0.00 C ATOM 0 H ALA A 27 10.806 19.852 -5.489 1.00 0.00 H new ATOM 0 HA ALA A 27 9.458 17.625 -6.493 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.451 19.049 -6.246 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.530 19.176 -4.837 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.497 20.476 -6.052 1.00 0.00 H new ATOM 147 N ALA A 28 9.934 20.004 -8.678 1.00 0.00 N ATOM 148 CA ALA A 28 9.778 20.378 -10.078 1.00 0.00 C ATOM 149 C ALA A 28 10.395 19.333 -10.999 1.00 0.00 C ATOM 150 O ALA A 28 10.010 19.212 -12.162 1.00 0.00 O ATOM 151 CB ALA A 28 10.397 21.745 -10.334 1.00 0.00 C ATOM 0 H ALA A 28 10.523 20.636 -8.136 1.00 0.00 H new ATOM 0 HA ALA A 28 8.711 20.430 -10.296 1.00 0.00 H new ATOM 0 HB1 ALA A 28 10.272 22.010 -11.384 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.903 22.490 -9.710 1.00 0.00 H new ATOM 0 HB3 ALA A 28 11.459 21.715 -10.091 1.00 0.00 H new ATOM 157 N GLN A 29 11.353 18.578 -10.472 1.00 0.00 N ATOM 158 CA GLN A 29 12.078 17.594 -11.267 1.00 0.00 C ATOM 159 C GLN A 29 11.440 16.216 -11.151 1.00 0.00 C ATOM 160 O GLN A 29 11.856 15.270 -11.822 1.00 0.00 O ATOM 161 CB GLN A 29 13.543 17.523 -10.827 1.00 0.00 C ATOM 162 CG GLN A 29 14.332 18.797 -11.084 1.00 0.00 C ATOM 163 CD GLN A 29 15.768 18.694 -10.607 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.236 17.616 -10.232 1.00 0.00 O ATOM 165 NE2 GLN A 29 16.474 19.819 -10.614 1.00 0.00 N ATOM 0 H GLN A 29 11.646 18.629 -9.496 1.00 0.00 H new ATOM 0 HA GLN A 29 12.032 17.911 -12.309 1.00 0.00 H new ATOM 0 HB2 GLN A 29 13.580 17.294 -9.762 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.028 16.697 -11.348 1.00 0.00 H new ATOM 0 HG2 GLN A 29 14.322 19.019 -12.151 1.00 0.00 H new ATOM 0 HG3 GLN A 29 13.844 19.631 -10.580 1.00 0.00 H new ATOM 0 HE21 GLN A 29 16.046 20.688 -10.933 1.00 0.00 H new ATOM 0 HE22 GLN A 29 17.445 19.814 -10.301 1.00 0.00 H new ATOM 174 N LEU A 30 10.429 16.107 -10.296 1.00 0.00 N ATOM 175 CA LEU A 30 9.718 14.849 -10.107 1.00 0.00 C ATOM 176 C LEU A 30 8.821 14.539 -11.298 1.00 0.00 C ATOM 177 O LEU A 30 7.984 15.354 -11.687 1.00 0.00 O ATOM 178 CB LEU A 30 8.892 14.897 -8.815 1.00 0.00 C ATOM 179 CG LEU A 30 8.323 13.548 -8.354 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.454 12.624 -7.923 1.00 0.00 C ATOM 181 CD2 LEU A 30 7.345 13.773 -7.211 1.00 0.00 C ATOM 0 H LEU A 30 10.083 16.876 -9.722 1.00 0.00 H new ATOM 0 HA LEU A 30 10.456 14.051 -10.027 1.00 0.00 H new ATOM 0 HB2 LEU A 30 9.516 15.302 -8.018 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.065 15.593 -8.957 1.00 0.00 H new ATOM 0 HG LEU A 30 7.793 13.075 -9.181 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.040 11.670 -7.598 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.129 12.459 -8.763 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.003 13.081 -7.100 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.941 12.815 -6.884 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.861 14.252 -6.379 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.531 14.413 -7.550 1.00 0.00 H new ATOM 193 N PRO A 31 8.999 13.355 -11.874 1.00 0.00 N ATOM 194 CA PRO A 31 8.231 12.949 -13.045 1.00 0.00 C ATOM 195 C PRO A 31 6.733 13.048 -12.784 1.00 0.00 C ATOM 196 O PRO A 31 6.252 12.657 -11.720 1.00 0.00 O ATOM 197 CB PRO A 31 8.677 11.507 -13.305 1.00 0.00 C ATOM 198 CG PRO A 31 10.057 11.439 -12.747 1.00 0.00 C ATOM 199 CD PRO A 31 10.039 12.324 -11.529 1.00 0.00 C ATOM 0 HA PRO A 31 8.408 13.591 -13.908 1.00 0.00 H new ATOM 0 HB2 PRO A 31 8.015 10.792 -12.816 1.00 0.00 H new ATOM 0 HB3 PRO A 31 8.667 11.274 -14.370 1.00 0.00 H new ATOM 0 HG2 PRO A 31 10.325 10.415 -12.485 1.00 0.00 H new ATOM 0 HG3 PRO A 31 10.792 11.785 -13.473 1.00 0.00 H new ATOM 0 HD2 PRO A 31 9.773 11.768 -10.630 1.00 0.00 H new ATOM 0 HD3 PRO A 31 11.013 12.779 -11.346 1.00 0.00 H new ATOM 207 N HIS A 32 6.001 13.573 -13.760 1.00 0.00 N ATOM 208 CA HIS A 32 4.544 13.565 -13.714 1.00 0.00 C ATOM 209 C HIS A 32 3.987 12.210 -14.133 1.00 0.00 C ATOM 210 O HIS A 32 4.635 11.460 -14.863 1.00 0.00 O ATOM 211 CB HIS A 32 3.967 14.666 -14.609 1.00 0.00 C ATOM 212 CG HIS A 32 4.012 16.029 -13.991 1.00 0.00 C ATOM 213 ND1 HIS A 32 3.140 16.424 -12.997 1.00 0.00 N ATOM 214 CD2 HIS A 32 4.823 17.087 -14.224 1.00 0.00 C ATOM 215 CE1 HIS A 32 3.415 17.668 -12.646 1.00 0.00 C ATOM 216 NE2 HIS A 32 4.430 18.094 -13.376 1.00 0.00 N ATOM 0 H HIS A 32 6.394 14.010 -14.594 1.00 0.00 H new ATOM 0 HA HIS A 32 4.246 13.756 -12.683 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.519 14.684 -15.549 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.933 14.420 -14.851 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.628 17.131 -14.942 1.00 0.00 H new ATOM 0 HE1 HIS A 32 2.897 18.240 -11.890 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.853 19.020 -13.319 1.00 0.00 H new ATOM 224 N ASP A 33 2.782 11.901 -13.666 1.00 0.00 N ATOM 225 CA ASP A 33 2.012 12.836 -12.854 1.00 0.00 C ATOM 226 C ASP A 33 2.275 12.624 -11.369 1.00 0.00 C ATOM 227 O ASP A 33 2.599 11.517 -10.938 1.00 0.00 O ATOM 228 CB ASP A 33 0.516 12.695 -13.148 1.00 0.00 C ATOM 229 CG ASP A 33 0.119 13.050 -14.575 1.00 0.00 C ATOM 230 OD1 ASP A 33 0.517 14.092 -15.040 1.00 0.00 O ATOM 231 OD2 ASP A 33 -0.443 12.213 -15.239 1.00 0.00 O ATOM 0 H ASP A 33 2.317 11.009 -13.836 1.00 0.00 H new ATOM 0 HA ASP A 33 2.332 13.845 -13.116 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.213 11.668 -12.944 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.039 13.333 -12.460 1.00 0.00 H new ATOM 236 N TYR A 34 2.135 13.692 -10.590 1.00 0.00 N ATOM 237 CA TYR A 34 2.209 13.595 -9.138 1.00 0.00 C ATOM 238 C TYR A 34 1.345 14.656 -8.470 1.00 0.00 C ATOM 239 O TYR A 34 0.918 15.617 -9.111 1.00 0.00 O ATOM 240 CB TYR A 34 3.659 13.726 -8.666 1.00 0.00 C ATOM 241 CG TYR A 34 4.250 15.102 -8.876 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.053 16.112 -7.945 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.005 15.387 -10.003 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.591 17.370 -8.131 1.00 0.00 C ATOM 245 CE2 TYR A 34 5.548 16.641 -10.201 1.00 0.00 C ATOM 246 CZ TYR A 34 5.338 17.632 -9.262 1.00 0.00 C ATOM 247 OH TYR A 34 5.878 18.883 -9.452 1.00 0.00 O ATOM 0 H TYR A 34 1.970 14.635 -10.941 1.00 0.00 H new ATOM 0 HA TYR A 34 1.829 12.615 -8.850 1.00 0.00 H new ATOM 0 HB2 TYR A 34 3.709 13.478 -7.606 1.00 0.00 H new ATOM 0 HB3 TYR A 34 4.270 12.994 -9.194 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.469 15.911 -7.059 1.00 0.00 H new ATOM 0 HD2 TYR A 34 5.171 14.615 -10.739 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.428 18.144 -7.396 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.134 16.846 -11.085 1.00 0.00 H new ATOM 0 HH TYR A 34 6.845 18.849 -9.295 1.00 0.00 H new ATOM 257 N CYS A 35 1.090 14.479 -7.179 1.00 0.00 N ATOM 258 CA CYS A 35 0.299 15.436 -6.415 1.00 0.00 C ATOM 259 C CYS A 35 1.043 15.893 -5.166 1.00 0.00 C ATOM 260 O CYS A 35 2.070 15.321 -4.799 1.00 0.00 O ATOM 261 CB CYS A 35 -0.940 14.625 -6.035 1.00 0.00 C ATOM 262 SG CYS A 35 -1.896 14.014 -7.445 1.00 0.00 S ATOM 0 H CYS A 35 1.420 13.680 -6.638 1.00 0.00 H new ATOM 0 HA CYS A 35 0.073 16.345 -6.973 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.630 13.776 -5.426 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.587 15.244 -5.413 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.921 13.340 -7.015 1.00 0.00 H new ATOM 268 N THR A 36 0.519 16.927 -4.517 1.00 0.00 N ATOM 269 CA THR A 36 1.133 17.463 -3.308 1.00 0.00 C ATOM 270 C THR A 36 0.086 18.067 -2.381 1.00 0.00 C ATOM 271 O THR A 36 -0.981 18.490 -2.825 1.00 0.00 O ATOM 272 CB THR A 36 2.191 18.533 -3.636 1.00 0.00 C ATOM 273 OG1 THR A 36 2.865 18.927 -2.435 1.00 0.00 O ATOM 274 CG2 THR A 36 1.538 19.751 -4.271 1.00 0.00 C ATOM 0 H THR A 36 -0.330 17.411 -4.808 1.00 0.00 H new ATOM 0 HA THR A 36 1.620 16.627 -2.807 1.00 0.00 H new ATOM 0 HB THR A 36 2.908 18.110 -4.340 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.868 18.179 -1.801 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.300 20.497 -4.496 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.036 19.456 -5.192 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.809 20.175 -3.580 1.00 0.00 H new HETATM 282 N TPO A 37 0.398 18.105 -1.089 1.00 0.00 N HETATM 283 CA TPO A 37 -0.479 18.731 -0.107 1.00 0.00 C HETATM 284 CB TPO A 37 -0.621 17.865 1.157 1.00 0.00 C HETATM 285 CG2 TPO A 37 -0.961 16.429 0.785 1.00 0.00 C HETATM 286 OG1 TPO A 37 0.608 17.884 1.895 1.00 0.00 O HETATM 287 P TPO A 37 0.632 17.497 3.460 1.00 0.00 P HETATM 288 O1P TPO A 37 2.100 17.621 3.943 1.00 0.00 O HETATM 289 O2P TPO A 37 0.112 16.041 3.583 1.00 0.00 O HETATM 290 O3P TPO A 37 -0.298 18.497 4.196 1.00 0.00 O HETATM 291 C TPO A 37 0.034 20.109 0.290 1.00 0.00 C HETATM 292 O TPO A 37 1.196 20.441 0.056 1.00 0.00 O HETATM 0 HG23 TPO A 37 -1.902 16.409 0.235 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -0.167 16.017 0.162 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -1.058 15.831 1.691 1.00 0.00 H new HETATM 0 HB TPO A 37 -1.426 18.273 1.768 1.00 0.00 H new HETATM 0 HA TPO A 37 -1.456 18.832 -0.579 1.00 0.00 H new HETATM 0 H TPO A 37 0.827 17.202 -0.887 1.00 0.00 H new ATOM 299 N PRO A 38 -0.840 20.910 0.890 1.00 0.00 N ATOM 300 CA PRO A 38 -0.494 22.275 1.270 1.00 0.00 C ATOM 301 C PRO A 38 0.729 22.301 2.176 1.00 0.00 C ATOM 302 O PRO A 38 1.482 23.275 2.191 1.00 0.00 O ATOM 303 CB PRO A 38 -1.749 22.796 1.978 1.00 0.00 C ATOM 304 CG PRO A 38 -2.865 22.003 1.387 1.00 0.00 C ATOM 305 CD PRO A 38 -2.295 20.631 1.145 1.00 0.00 C ATOM 0 HA PRO A 38 -0.223 22.895 0.416 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -1.686 22.651 3.056 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.887 23.864 1.808 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -3.718 21.960 2.064 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.217 22.452 0.458 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -2.436 19.978 2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -2.768 20.142 0.293 1.00 0.00 H new ATOM 313 N GLY A 39 0.922 21.227 2.933 1.00 0.00 N ATOM 314 CA GLY A 39 2.041 21.134 3.863 1.00 0.00 C ATOM 315 C GLY A 39 3.372 21.126 3.123 1.00 0.00 C ATOM 316 O GLY A 39 4.385 21.593 3.642 1.00 0.00 O ATOM 0 H GLY A 39 0.316 20.406 2.921 1.00 0.00 H new ATOM 0 HA2 GLY A 39 2.012 21.975 4.556 1.00 0.00 H new ATOM 0 HA3 GLY A 39 1.948 20.226 4.459 1.00 0.00 H new ATOM 320 N GLY A 40 3.363 20.590 1.906 1.00 0.00 N ATOM 321 CA GLY A 40 4.559 20.565 1.072 1.00 0.00 C ATOM 322 C GLY A 40 5.072 19.143 0.887 1.00 0.00 C ATOM 323 O GLY A 40 6.201 18.932 0.445 1.00 0.00 O ATOM 0 H GLY A 40 2.540 20.167 1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.336 21.003 0.099 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.336 21.178 1.528 1.00 0.00 H new ATOM 327 N THR A 41 4.234 18.169 1.227 1.00 0.00 N ATOM 328 CA THR A 41 4.570 16.764 1.025 1.00 0.00 C ATOM 329 C THR A 41 3.933 16.223 -0.248 1.00 0.00 C ATOM 330 O THR A 41 2.740 16.407 -0.483 1.00 0.00 O ATOM 331 CB THR A 41 4.122 15.900 2.219 1.00 0.00 C ATOM 332 OG1 THR A 41 4.778 16.349 3.412 1.00 0.00 O ATOM 333 CG2 THR A 41 4.466 14.438 1.976 1.00 0.00 C ATOM 0 H THR A 41 3.317 18.327 1.644 1.00 0.00 H new ATOM 0 HA THR A 41 5.655 16.710 0.935 1.00 0.00 H new ATOM 0 HB THR A 41 3.042 15.996 2.333 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.502 17.268 3.611 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.143 13.842 2.829 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.959 14.090 1.076 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.543 14.334 1.848 1.00 0.00 H new ATOM 341 N LEU A 42 4.738 15.554 -1.066 1.00 0.00 N ATOM 342 CA LEU A 42 4.277 15.061 -2.359 1.00 0.00 C ATOM 343 C LEU A 42 3.853 13.601 -2.272 1.00 0.00 C ATOM 344 O LEU A 42 4.167 12.909 -1.305 1.00 0.00 O ATOM 345 CB LEU A 42 5.377 15.235 -3.415 1.00 0.00 C ATOM 346 CG LEU A 42 5.394 16.595 -4.123 1.00 0.00 C ATOM 347 CD1 LEU A 42 5.850 17.681 -3.158 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.313 16.528 -5.333 1.00 0.00 C ATOM 0 H LEU A 42 5.713 15.341 -0.857 1.00 0.00 H new ATOM 0 HA LEU A 42 3.406 15.647 -2.654 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.344 15.080 -2.937 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.264 14.454 -4.167 1.00 0.00 H new ATOM 0 HG LEU A 42 4.387 16.841 -4.461 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.859 18.643 -3.671 1.00 0.00 H new ATOM 0 HD12 LEU A 42 5.165 17.727 -2.312 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.854 17.452 -2.800 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.324 17.495 -5.835 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.323 16.275 -5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 42 5.952 15.765 -6.023 1.00 0.00 H new ATOM 360 N PHE A 43 3.134 13.138 -3.290 1.00 0.00 N ATOM 361 CA PHE A 43 2.757 11.733 -3.386 1.00 0.00 C ATOM 362 C PHE A 43 2.265 11.388 -4.785 1.00 0.00 C ATOM 363 O PHE A 43 1.706 12.234 -5.483 1.00 0.00 O ATOM 364 CB PHE A 43 1.681 11.397 -2.351 1.00 0.00 C ATOM 365 CG PHE A 43 0.409 12.179 -2.524 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.279 13.449 -1.983 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.659 11.645 -3.229 1.00 0.00 C ATOM 368 CE1 PHE A 43 -0.889 14.168 -2.140 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.829 12.363 -3.389 1.00 0.00 C ATOM 370 CZ PHE A 43 -1.944 13.625 -2.844 1.00 0.00 C ATOM 0 H PHE A 43 2.801 13.717 -4.061 1.00 0.00 H new ATOM 0 HA PHE A 43 3.645 11.134 -3.182 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.453 10.333 -2.410 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.079 11.583 -1.353 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.101 13.881 -1.432 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.576 10.657 -3.658 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.977 15.156 -1.712 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.653 11.936 -3.941 1.00 0.00 H new ATOM 0 HZ PHE A 43 -2.858 14.187 -2.968 1.00 0.00 H new ATOM 380 N SER A 44 2.475 10.140 -5.190 1.00 0.00 N ATOM 381 CA SER A 44 1.942 9.644 -6.452 1.00 0.00 C ATOM 382 C SER A 44 1.785 8.129 -6.427 1.00 0.00 C ATOM 383 O SER A 44 2.558 7.426 -5.778 1.00 0.00 O ATOM 384 CB SER A 44 2.841 10.063 -7.600 1.00 0.00 C ATOM 385 OG SER A 44 2.362 9.609 -8.837 1.00 0.00 O ATOM 0 H SER A 44 3.012 9.453 -4.661 1.00 0.00 H new ATOM 0 HA SER A 44 0.954 10.081 -6.597 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.921 11.150 -7.619 1.00 0.00 H new ATOM 0 HB3 SER A 44 3.845 9.672 -7.435 1.00 0.00 H new ATOM 0 HG SER A 44 2.487 10.308 -9.513 1.00 0.00 H new ATOM 391 N THR A 45 0.777 7.633 -7.138 1.00 0.00 N ATOM 392 CA THR A 45 0.514 6.199 -7.193 1.00 0.00 C ATOM 393 C THR A 45 0.819 5.637 -8.576 1.00 0.00 C ATOM 394 O THR A 45 0.318 6.134 -9.584 1.00 0.00 O ATOM 395 CB THR A 45 -0.949 5.880 -6.833 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.233 6.360 -5.513 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.197 4.380 -6.887 1.00 0.00 C ATOM 0 H THR A 45 0.130 8.202 -7.683 1.00 0.00 H new ATOM 0 HA THR A 45 1.170 5.730 -6.460 1.00 0.00 H new ATOM 0 HB THR A 45 -1.601 6.372 -7.555 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.165 6.158 -5.285 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.236 4.173 -6.630 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.992 4.013 -7.893 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.541 3.877 -6.177 1.00 0.00 H new HETATM 405 N TPO A 46 1.646 4.597 -8.616 1.00 0.00 N HETATM 406 CA TPO A 46 2.078 4.009 -9.879 1.00 0.00 C HETATM 407 CB TPO A 46 3.453 3.331 -9.746 1.00 0.00 C HETATM 408 CG2 TPO A 46 4.447 4.267 -9.075 1.00 0.00 C HETATM 409 OG1 TPO A 46 3.326 2.136 -8.964 1.00 0.00 O HETATM 410 P TPO A 46 4.388 0.933 -9.127 1.00 0.00 P HETATM 411 O1P TPO A 46 3.963 -0.192 -8.148 1.00 0.00 O HETATM 412 O2P TPO A 46 5.786 1.500 -8.771 1.00 0.00 O HETATM 413 O3P TPO A 46 4.324 0.458 -10.603 1.00 0.00 O HETATM 414 C TPO A 46 1.066 2.989 -10.386 1.00 0.00 C HETATM 415 O TPO A 46 0.196 2.539 -9.641 1.00 0.00 O HETATM 0 HG23 TPO A 46 4.555 5.172 -9.673 1.00 0.00 H new HETATM 0 HG22 TPO A 46 4.085 4.530 -8.081 1.00 0.00 H new HETATM 0 HG21 TPO A 46 5.414 3.771 -8.989 1.00 0.00 H new HETATM 0 HB TPO A 46 3.817 3.085 -10.743 1.00 0.00 H new HETATM 0 HA TPO A 46 2.155 4.827 -10.596 1.00 0.00 H new HETATM 0 H TPO A 46 2.240 4.525 -7.790 1.00 0.00 H new ATOM 422 N PRO A 47 1.186 2.627 -11.658 1.00 0.00 N ATOM 423 CA PRO A 47 0.235 1.722 -12.291 1.00 0.00 C ATOM 424 C PRO A 47 0.135 0.407 -11.527 1.00 0.00 C ATOM 425 O PRO A 47 -0.913 -0.240 -11.520 1.00 0.00 O ATOM 426 CB PRO A 47 0.788 1.526 -13.706 1.00 0.00 C ATOM 427 CG PRO A 47 1.544 2.779 -13.986 1.00 0.00 C ATOM 428 CD PRO A 47 2.161 3.175 -12.671 1.00 0.00 C ATOM 0 HA PRO A 47 -0.780 2.118 -12.304 1.00 0.00 H new ATOM 0 HB2 PRO A 47 1.435 0.651 -13.762 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -0.014 1.376 -14.429 1.00 0.00 H new ATOM 0 HG2 PRO A 47 2.309 2.615 -14.745 1.00 0.00 H new ATOM 0 HG3 PRO A 47 0.884 3.561 -14.362 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.155 2.746 -12.547 1.00 0.00 H new ATOM 0 HD3 PRO A 47 2.267 4.256 -12.585 1.00 0.00 H new ATOM 436 N GLY A 48 1.230 0.017 -10.886 1.00 0.00 N ATOM 437 CA GLY A 48 1.269 -1.223 -10.119 1.00 0.00 C ATOM 438 C GLY A 48 0.324 -1.161 -8.925 1.00 0.00 C ATOM 439 O GLY A 48 -0.162 -2.189 -8.453 1.00 0.00 O ATOM 0 H GLY A 48 2.104 0.542 -10.882 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.994 -2.060 -10.761 1.00 0.00 H new ATOM 0 HA3 GLY A 48 2.286 -1.408 -9.772 1.00 0.00 H new ATOM 443 N GLY A 49 0.067 0.050 -8.442 1.00 0.00 N ATOM 444 CA GLY A 49 -0.870 0.254 -7.344 1.00 0.00 C ATOM 445 C GLY A 49 -0.143 0.655 -6.067 1.00 0.00 C ATOM 446 O GLY A 49 -0.738 0.698 -4.990 1.00 0.00 O ATOM 0 H GLY A 49 0.495 0.906 -8.794 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.589 1.028 -7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.437 -0.661 -7.171 1.00 0.00 H new ATOM 450 N THR A 50 1.146 0.950 -6.194 1.00 0.00 N ATOM 451 CA THR A 50 1.957 1.350 -5.050 1.00 0.00 C ATOM 452 C THR A 50 1.878 2.853 -4.817 1.00 0.00 C ATOM 453 O THR A 50 2.146 3.645 -5.719 1.00 0.00 O ATOM 454 CB THR A 50 3.431 0.946 -5.234 1.00 0.00 C ATOM 455 OG1 THR A 50 3.527 -0.479 -5.360 1.00 0.00 O ATOM 456 CG2 THR A 50 4.261 1.404 -4.044 1.00 0.00 C ATOM 0 H THR A 50 1.652 0.920 -7.079 1.00 0.00 H new ATOM 0 HA THR A 50 1.553 0.830 -4.182 1.00 0.00 H new ATOM 0 HB THR A 50 3.814 1.423 -6.136 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.705 -0.713 -6.295 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.300 1.110 -4.191 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.200 2.489 -3.954 1.00 0.00 H new ATOM 0 HG23 THR A 50 3.878 0.942 -3.134 1.00 0.00 H new ATOM 464 N ARG A 51 1.506 3.239 -3.600 1.00 0.00 N ATOM 465 CA ARG A 51 1.433 4.649 -3.234 1.00 0.00 C ATOM 466 C ARG A 51 2.759 5.141 -2.669 1.00 0.00 C ATOM 467 O ARG A 51 3.157 4.756 -1.570 1.00 0.00 O ATOM 468 CB ARG A 51 0.281 4.933 -2.281 1.00 0.00 C ATOM 469 CG ARG A 51 -1.072 4.412 -2.739 1.00 0.00 C ATOM 470 CD ARG A 51 -2.202 4.777 -1.848 1.00 0.00 C ATOM 471 NE ARG A 51 -2.227 4.062 -0.581 1.00 0.00 N ATOM 472 CZ ARG A 51 -3.058 4.344 0.441 1.00 0.00 C ATOM 473 NH1 ARG A 51 -3.906 5.346 0.367 1.00 0.00 N ATOM 474 NH2 ARG A 51 -2.981 3.601 1.531 1.00 0.00 N ATOM 0 H ARG A 51 1.251 2.595 -2.851 1.00 0.00 H new ATOM 0 HA ARG A 51 1.233 5.209 -4.148 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.514 4.493 -1.311 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.208 6.010 -2.133 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.276 4.794 -3.739 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.022 3.326 -2.817 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.158 5.847 -1.646 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -3.138 4.591 -2.374 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.569 3.293 -0.458 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.941 5.923 -0.473 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -4.528 5.546 1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.306 2.838 1.582 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -3.597 3.790 2.322 1.00 0.00 H new ATOM 488 N ILE A 52 3.438 5.995 -3.427 1.00 0.00 N ATOM 489 CA ILE A 52 4.745 6.504 -3.027 1.00 0.00 C ATOM 490 C ILE A 52 4.643 7.927 -2.496 1.00 0.00 C ATOM 491 O ILE A 52 4.215 8.836 -3.208 1.00 0.00 O ATOM 492 CB ILE A 52 5.746 6.471 -4.196 1.00 0.00 C ATOM 493 CG1 ILE A 52 5.908 5.041 -4.720 1.00 0.00 C ATOM 494 CG2 ILE A 52 7.089 7.038 -3.763 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.701 4.949 -6.004 1.00 0.00 C ATOM 0 H ILE A 52 3.104 6.350 -4.323 1.00 0.00 H new ATOM 0 HA ILE A 52 5.107 5.850 -2.234 1.00 0.00 H new ATOM 0 HB ILE A 52 5.357 7.091 -5.003 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.399 4.437 -3.957 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.920 4.609 -4.882 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.785 7.007 -4.602 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.960 8.070 -3.437 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.486 6.444 -2.940 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.773 3.906 -6.313 1.00 0.00 H new ATOM 0 HD12 ILE A 52 6.200 5.524 -6.783 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.702 5.350 -5.843 1.00 0.00 H new ATOM 507 N ILE A 53 5.040 8.116 -1.242 1.00 0.00 N ATOM 508 CA ILE A 53 5.083 9.445 -0.644 1.00 0.00 C ATOM 509 C ILE A 53 6.456 10.082 -0.815 1.00 0.00 C ATOM 510 O ILE A 53 7.477 9.476 -0.491 1.00 0.00 O ATOM 511 CB ILE A 53 4.730 9.401 0.855 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.309 8.871 1.053 1.00 0.00 C ATOM 513 CG2 ILE A 53 4.878 10.782 1.476 1.00 0.00 C ATOM 514 CD1 ILE A 53 2.967 8.563 2.493 1.00 0.00 C ATOM 0 H ILE A 53 5.337 7.364 -0.620 1.00 0.00 H new ATOM 0 HA ILE A 53 4.340 10.048 -1.165 1.00 0.00 H new ATOM 0 HB ILE A 53 5.422 8.724 1.355 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.601 9.606 0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.183 7.967 0.458 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.625 10.734 2.535 1.00 0.00 H new ATOM 0 HG22 ILE A 53 5.907 11.123 1.364 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.208 11.480 0.974 1.00 0.00 H new ATOM 0 HD11 ILE A 53 1.944 8.192 2.553 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.651 7.805 2.875 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.060 9.470 3.091 1.00 0.00 H new ATOM 526 N TYR A 54 6.474 11.308 -1.325 1.00 0.00 N ATOM 527 CA TYR A 54 7.722 11.971 -1.682 1.00 0.00 C ATOM 528 C TYR A 54 8.051 13.092 -0.705 1.00 0.00 C ATOM 529 O TYR A 54 7.351 14.105 -0.649 1.00 0.00 O ATOM 530 CB TYR A 54 7.646 12.524 -3.108 1.00 0.00 C ATOM 531 CG TYR A 54 7.505 11.458 -4.171 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.619 10.799 -4.670 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.259 11.114 -4.675 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.496 9.825 -5.642 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.124 10.141 -5.647 1.00 0.00 C ATOM 536 CZ TYR A 54 7.247 9.499 -6.128 1.00 0.00 C ATOM 537 OH TYR A 54 7.119 8.529 -7.096 1.00 0.00 O ATOM 0 H TYR A 54 5.637 11.864 -1.501 1.00 0.00 H new ATOM 0 HA TYR A 54 8.519 11.229 -1.630 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.800 13.207 -3.178 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.544 13.108 -3.309 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.599 11.052 -4.292 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.379 11.616 -4.301 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.374 9.321 -6.019 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.146 9.885 -6.028 1.00 0.00 H new ATOM 0 HH TYR A 54 6.173 8.420 -7.327 1.00 0.00 H new ATOM 547 N ASP A 55 9.118 12.907 0.064 1.00 0.00 N ATOM 548 CA ASP A 55 9.532 13.895 1.053 1.00 0.00 C ATOM 549 C ASP A 55 10.654 14.774 0.516 1.00 0.00 C ATOM 550 O ASP A 55 11.783 14.316 0.336 1.00 0.00 O ATOM 551 CB ASP A 55 9.976 13.207 2.347 1.00 0.00 C ATOM 552 CG ASP A 55 10.406 14.163 3.451 1.00 0.00 C ATOM 553 OD1 ASP A 55 10.416 15.347 3.215 1.00 0.00 O ATOM 554 OD2 ASP A 55 10.569 13.719 4.563 1.00 0.00 O ATOM 0 H ASP A 55 9.713 12.080 0.021 1.00 0.00 H new ATOM 0 HA ASP A 55 8.673 14.531 1.268 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.157 12.590 2.716 1.00 0.00 H new ATOM 0 HB3 ASP A 55 10.804 12.535 2.121 1.00 0.00 H new ATOM 559 N ARG A 56 10.338 16.039 0.262 1.00 0.00 N ATOM 560 CA ARG A 56 11.318 16.985 -0.257 1.00 0.00 C ATOM 561 C ARG A 56 12.181 17.554 0.861 1.00 0.00 C ATOM 562 O ARG A 56 11.681 18.225 1.764 1.00 0.00 O ATOM 563 CB ARG A 56 10.671 18.090 -1.079 1.00 0.00 C ATOM 564 CG ARG A 56 11.647 19.023 -1.779 1.00 0.00 C ATOM 565 CD ARG A 56 11.006 20.033 -2.657 1.00 0.00 C ATOM 566 NE ARG A 56 11.939 20.865 -3.401 1.00 0.00 N ATOM 567 CZ ARG A 56 11.611 22.014 -4.022 1.00 0.00 C ATOM 568 NH1 ARG A 56 10.373 22.454 -4.025 1.00 0.00 N ATOM 569 NH2 ARG A 56 12.567 22.678 -4.651 1.00 0.00 N ATOM 0 H ARG A 56 9.409 16.433 0.408 1.00 0.00 H new ATOM 0 HA ARG A 56 11.970 16.431 -0.933 1.00 0.00 H new ATOM 0 HB2 ARG A 56 10.025 17.634 -1.829 1.00 0.00 H new ATOM 0 HB3 ARG A 56 10.031 18.682 -0.425 1.00 0.00 H new ATOM 0 HG2 ARG A 56 12.241 19.539 -1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 56 12.337 18.426 -2.375 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.353 19.520 -3.363 1.00 0.00 H new ATOM 0 HD3 ARG A 56 10.372 20.676 -2.047 1.00 0.00 H new ATOM 0 HE ARG A 56 12.910 20.556 -3.456 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.642 21.923 -3.552 1.00 0.00 H new ATOM 0 HH12 ARG A 56 10.143 23.327 -4.501 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.521 22.316 -4.656 1.00 0.00 H new ATOM 0 HH22 ARG A 56 12.350 23.552 -5.131 1.00 0.00 H new ATOM 583 N LYS A 57 13.480 17.282 0.796 1.00 0.00 N ATOM 584 CA LYS A 57 14.408 17.716 1.834 1.00 0.00 C ATOM 585 C LYS A 57 14.551 19.233 1.844 1.00 0.00 C ATOM 586 O LYS A 57 14.784 19.838 2.891 1.00 0.00 O ATOM 587 CB LYS A 57 15.775 17.059 1.641 1.00 0.00 C ATOM 588 CG LYS A 57 15.805 15.569 1.945 1.00 0.00 C ATOM 589 CD LYS A 57 17.202 14.994 1.761 1.00 0.00 C ATOM 590 CE LYS A 57 17.245 13.516 2.118 1.00 0.00 C ATOM 591 NZ LYS A 57 18.609 12.943 1.954 1.00 0.00 N ATOM 0 H LYS A 57 13.915 16.762 0.034 1.00 0.00 H new ATOM 0 HA LYS A 57 14.001 17.405 2.796 1.00 0.00 H new ATOM 0 HB2 LYS A 57 16.097 17.214 0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.500 17.563 2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 57 15.471 15.398 2.968 1.00 0.00 H new ATOM 0 HG3 LYS A 57 15.106 15.048 1.290 1.00 0.00 H new ATOM 0 HD2 LYS A 57 17.520 15.130 0.727 1.00 0.00 H new ATOM 0 HD3 LYS A 57 17.908 15.542 2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 57 16.917 13.382 3.149 1.00 0.00 H new ATOM 0 HE3 LYS A 57 16.544 12.970 1.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 18.595 11.934 2.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 18.913 13.047 0.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 19.274 13.447 2.575 1.00 0.00 H new ATOM 605 N PHE A 58 14.411 19.843 0.672 1.00 0.00 N ATOM 606 CA PHE A 58 14.483 21.294 0.549 1.00 0.00 C ATOM 607 C PHE A 58 13.476 21.974 1.469 1.00 0.00 C ATOM 608 O PHE A 58 13.802 22.942 2.156 1.00 0.00 O ATOM 609 CB PHE A 58 14.245 21.721 -0.900 1.00 0.00 C ATOM 610 CG PHE A 58 14.195 23.211 -1.093 1.00 0.00 C ATOM 611 CD1 PHE A 58 15.365 23.950 -1.188 1.00 0.00 C ATOM 612 CD2 PHE A 58 12.981 23.874 -1.177 1.00 0.00 C ATOM 613 CE1 PHE A 58 15.320 25.320 -1.366 1.00 0.00 C ATOM 614 CE2 PHE A 58 12.934 25.243 -1.355 1.00 0.00 C ATOM 615 CZ PHE A 58 14.106 25.967 -1.450 1.00 0.00 C ATOM 0 H PHE A 58 14.247 19.354 -0.208 1.00 0.00 H new ATOM 0 HA PHE A 58 15.483 21.606 0.849 1.00 0.00 H new ATOM 0 HB2 PHE A 58 15.037 21.309 -1.525 1.00 0.00 H new ATOM 0 HB3 PHE A 58 13.307 21.287 -1.247 1.00 0.00 H new ATOM 0 HD1 PHE A 58 16.320 23.450 -1.122 1.00 0.00 H new ATOM 0 HD2 PHE A 58 12.061 23.314 -1.102 1.00 0.00 H new ATOM 0 HE1 PHE A 58 16.238 25.884 -1.439 1.00 0.00 H new ATOM 0 HE2 PHE A 58 11.981 25.747 -1.420 1.00 0.00 H new ATOM 0 HZ PHE A 58 14.071 27.037 -1.590 1.00 0.00 H new ATOM 625 N LEU A 59 12.250 21.462 1.476 1.00 0.00 N ATOM 626 CA LEU A 59 11.180 22.049 2.276 1.00 0.00 C ATOM 627 C LEU A 59 11.322 21.676 3.746 1.00 0.00 C ATOM 628 O LEU A 59 11.932 20.661 4.082 1.00 0.00 O ATOM 629 CB LEU A 59 9.814 21.601 1.741 1.00 0.00 C ATOM 630 CG LEU A 59 9.492 22.053 0.311 1.00 0.00 C ATOM 631 CD1 LEU A 59 8.179 21.434 -0.149 1.00 0.00 C ATOM 632 CD2 LEU A 59 9.420 23.571 0.260 1.00 0.00 C ATOM 0 H LEU A 59 11.972 20.642 0.937 1.00 0.00 H new ATOM 0 HA LEU A 59 11.254 23.134 2.197 1.00 0.00 H new ATOM 0 HB2 LEU A 59 9.765 20.513 1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 59 9.039 21.979 2.408 1.00 0.00 H new ATOM 0 HG LEU A 59 10.281 21.718 -0.362 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.959 21.761 -1.165 1.00 0.00 H new ATOM 0 HD12 LEU A 59 8.262 20.347 -0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.375 21.750 0.516 1.00 0.00 H new ATOM 0 HD21 LEU A 59 9.191 23.890 -0.757 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.639 23.921 0.935 1.00 0.00 H new ATOM 0 HD23 LEU A 59 10.378 23.991 0.565 1.00 0.00 H new ATOM 644 N LEU A 60 10.757 22.503 4.618 1.00 0.00 N ATOM 645 CA LEU A 60 10.862 22.288 6.056 1.00 0.00 C ATOM 646 C LEU A 60 9.981 21.129 6.506 1.00 0.00 C ATOM 647 O LEU A 60 10.162 20.586 7.595 1.00 0.00 O ATOM 648 CB LEU A 60 10.485 23.569 6.812 1.00 0.00 C ATOM 649 CG LEU A 60 11.429 24.758 6.594 1.00 0.00 C ATOM 650 CD1 LEU A 60 10.892 25.989 7.310 1.00 0.00 C ATOM 651 CD2 LEU A 60 12.820 24.403 7.099 1.00 0.00 C ATOM 0 H LEU A 60 10.221 23.330 4.354 1.00 0.00 H new ATOM 0 HA LEU A 60 11.896 22.032 6.285 1.00 0.00 H new ATOM 0 HB2 LEU A 60 9.479 23.865 6.514 1.00 0.00 H new ATOM 0 HB3 LEU A 60 10.449 23.345 7.878 1.00 0.00 H new ATOM 0 HG LEU A 60 11.490 24.983 5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 60 11.569 26.828 7.149 1.00 0.00 H new ATOM 0 HD12 LEU A 60 9.906 26.238 6.917 1.00 0.00 H new ATOM 0 HD13 LEU A 60 10.815 25.784 8.378 1.00 0.00 H new ATOM 0 HD21 LEU A 60 13.490 25.248 6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 60 12.772 24.168 8.162 1.00 0.00 H new ATOM 0 HD23 LEU A 60 13.195 23.537 6.553 1.00 0.00 H new ATOM 663 N ASP A 61 9.028 20.755 5.660 1.00 0.00 N ATOM 664 CA ASP A 61 8.132 19.643 5.959 1.00 0.00 C ATOM 665 C ASP A 61 8.823 18.304 5.739 1.00 0.00 C ATOM 666 O ASP A 61 8.563 17.614 4.752 1.00 0.00 O ATOM 667 CB ASP A 61 6.867 19.729 5.101 1.00 0.00 C ATOM 668 CG ASP A 61 5.794 18.710 5.459 1.00 0.00 C ATOM 669 OD1 ASP A 61 5.948 18.038 6.452 1.00 0.00 O ATOM 670 OD2 ASP A 61 4.762 18.719 4.832 1.00 0.00 O ATOM 0 H ASP A 61 8.855 21.205 4.761 1.00 0.00 H new ATOM 0 HA ASP A 61 7.853 19.713 7.010 1.00 0.00 H new ATOM 0 HB2 ASP A 61 6.446 20.730 5.195 1.00 0.00 H new ATOM 0 HB3 ASP A 61 7.142 19.596 4.055 1.00 0.00 H new ATOM 675 N ARG A 62 9.704 17.940 6.665 1.00 0.00 N ATOM 676 CA ARG A 62 10.394 16.657 6.604 1.00 0.00 C ATOM 677 C ARG A 62 9.683 15.608 7.448 1.00 0.00 C ATOM 678 O ARG A 62 8.711 15.050 7.020 1.00 0.00 O ATOM 679 CB ARG A 62 11.862 16.776 6.983 1.00 0.00 C ATOM 680 CG ARG A 62 12.704 17.611 6.030 1.00 0.00 C ATOM 681 CD ARG A 62 14.119 17.776 6.448 1.00 0.00 C ATOM 682 NE ARG A 62 14.939 18.531 5.514 1.00 0.00 N ATOM 683 CZ ARG A 62 16.247 18.804 5.691 1.00 0.00 C ATOM 684 NH1 ARG A 62 16.878 18.420 6.778 1.00 0.00 N ATOM 685 NH2 ARG A 62 16.874 19.490 4.750 1.00 0.00 N ATOM 686 OXT ARG A 62 10.095 15.340 8.544 1.00 0.00 O ATOM 0 H ARG A 62 9.957 18.516 7.468 1.00 0.00 H new ATOM 0 HA ARG A 62 10.363 16.326 5.566 1.00 0.00 H new ATOM 0 HB2 ARG A 62 11.931 17.210 7.981 1.00 0.00 H new ATOM 0 HB3 ARG A 62 12.290 15.775 7.041 1.00 0.00 H new ATOM 0 HG2 ARG A 62 12.681 17.149 5.043 1.00 0.00 H new ATOM 0 HG3 ARG A 62 12.249 18.597 5.931 1.00 0.00 H new ATOM 0 HD2 ARG A 62 14.143 18.274 7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 62 14.562 16.789 6.585 1.00 0.00 H new ATOM 0 HE ARG A 62 14.493 18.878 4.665 1.00 0.00 H new ATOM 0 HH11 ARG A 62 16.378 17.907 7.504 1.00 0.00 H new ATOM 0 HH12 ARG A 62 17.868 18.635 6.896 1.00 0.00 H new ATOM 0 HH21 ARG A 62 16.368 19.797 3.919 1.00 0.00 H new ATOM 0 HH22 ARG A 62 17.864 19.712 4.855 1.00 0.00 H new TER 700 ARG A 62