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 25 SER OG : rot -48:sc= 0.211 USER MOD Set 1.2: A 29 GLN : amide:sc= 1.19 K(o=1.4,f=-4.7!) 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 32 HIS : no HD1:sc= -0.0169 X(o=-0.017,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 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 103:sc= 0.716 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.257 USER MOD Single : A 50 THR OG1 : rot 104:sc= 0.696 USER MOD Single : A 54 TYR OH : rot 150:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 18 0.592 -0.732 -0.717 1.00 0.00 N ATOM 2 CA PRO A 18 1.885 -0.592 -0.059 1.00 0.00 C ATOM 3 C PRO A 18 2.362 0.854 -0.085 1.00 0.00 C ATOM 4 O PRO A 18 1.950 1.639 -0.940 1.00 0.00 O ATOM 5 CB PRO A 18 2.811 -1.519 -0.853 1.00 0.00 C ATOM 6 CG PRO A 18 2.241 -1.522 -2.230 1.00 0.00 C ATOM 7 CD PRO A 18 0.751 -1.431 -2.046 1.00 0.00 C ATOM 0 HA PRO A 18 1.852 -0.858 0.998 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.838 -1.153 -0.849 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.828 -2.523 -0.428 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.617 -0.681 -2.813 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.516 -2.430 -2.767 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.282 -0.867 -2.853 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.288 -2.418 -2.036 1.00 0.00 H new ATOM 17 N THR A 19 3.234 1.202 0.856 1.00 0.00 N ATOM 18 CA THR A 19 3.762 2.558 0.948 1.00 0.00 C ATOM 19 C THR A 19 5.252 2.592 0.634 1.00 0.00 C ATOM 20 O THR A 19 6.030 1.814 1.188 1.00 0.00 O ATOM 21 CB THR A 19 3.528 3.161 2.345 1.00 0.00 C ATOM 22 OG1 THR A 19 2.121 3.213 2.618 1.00 0.00 O ATOM 23 CG2 THR A 19 4.107 4.566 2.424 1.00 0.00 C ATOM 0 H THR A 19 3.590 0.562 1.566 1.00 0.00 H new ATOM 0 HA THR A 19 3.225 3.155 0.210 1.00 0.00 H new ATOM 0 HB THR A 19 4.025 2.531 3.083 1.00 0.00 H new ATOM 0 HG1 THR A 19 1.974 3.595 3.508 1.00 0.00 H new ATOM 0 HG21 THR A 19 3.932 4.976 3.419 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.179 4.529 2.230 1.00 0.00 H new ATOM 0 HG23 THR A 19 3.625 5.200 1.680 1.00 0.00 H new ATOM 31 N ARG A 20 5.644 3.496 -0.256 1.00 0.00 N ATOM 32 CA ARG A 20 7.042 3.634 -0.643 1.00 0.00 C ATOM 33 C ARG A 20 7.554 5.042 -0.369 1.00 0.00 C ATOM 34 O ARG A 20 6.926 6.027 -0.758 1.00 0.00 O ATOM 35 CB ARG A 20 7.281 3.227 -2.090 1.00 0.00 C ATOM 36 CG ARG A 20 8.713 3.393 -2.574 1.00 0.00 C ATOM 37 CD ARG A 20 8.939 2.961 -3.976 1.00 0.00 C ATOM 38 NE ARG A 20 10.298 3.154 -4.455 1.00 0.00 N ATOM 39 CZ ARG A 20 10.745 2.770 -5.666 1.00 0.00 C ATOM 40 NH1 ARG A 20 9.958 2.137 -6.509 1.00 0.00 N ATOM 41 NH2 ARG A 20 12.005 3.024 -5.977 1.00 0.00 N ATOM 0 H ARG A 20 5.012 4.145 -0.724 1.00 0.00 H new ATOM 0 HA ARG A 20 7.614 2.944 -0.023 1.00 0.00 H new ATOM 0 HB2 ARG A 20 6.991 2.183 -2.211 1.00 0.00 H new ATOM 0 HB3 ARG A 20 6.626 3.817 -2.731 1.00 0.00 H new ATOM 0 HG2 ARG A 20 8.997 4.441 -2.479 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.373 2.824 -1.920 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.683 1.905 -4.063 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.257 3.509 -4.626 1.00 0.00 H new ATOM 0 HE ARG A 20 10.960 3.613 -3.829 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.994 1.930 -6.249 1.00 0.00 H new ATOM 0 HH12 ARG A 20 10.312 1.853 -7.422 1.00 0.00 H new ATOM 0 HH21 ARG A 20 12.610 3.499 -5.307 1.00 0.00 H new ATOM 0 HH22 ARG A 20 12.372 2.745 -6.887 1.00 0.00 H new ATOM 55 N THR A 21 8.697 5.131 0.302 1.00 0.00 N ATOM 56 CA THR A 21 9.298 6.420 0.626 1.00 0.00 C ATOM 57 C THR A 21 10.409 6.770 -0.356 1.00 0.00 C ATOM 58 O THR A 21 11.394 6.042 -0.480 1.00 0.00 O ATOM 59 CB THR A 21 9.867 6.436 2.057 1.00 0.00 C ATOM 60 OG1 THR A 21 8.811 6.196 2.996 1.00 0.00 O ATOM 61 CG2 THR A 21 10.513 7.779 2.358 1.00 0.00 C ATOM 0 H THR A 21 9.227 4.325 0.633 1.00 0.00 H new ATOM 0 HA THR A 21 8.504 7.164 0.554 1.00 0.00 H new ATOM 0 HB THR A 21 10.622 5.654 2.141 1.00 0.00 H new ATOM 0 HG1 THR A 21 9.174 6.205 3.906 1.00 0.00 H new ATOM 0 HG21 THR A 21 10.910 7.773 3.373 1.00 0.00 H new ATOM 0 HG22 THR A 21 11.324 7.959 1.653 1.00 0.00 H new ATOM 0 HG23 THR A 21 9.769 8.570 2.264 1.00 0.00 H new ATOM 69 N VAL A 22 10.244 7.891 -1.052 1.00 0.00 N ATOM 70 CA VAL A 22 11.247 8.355 -2.004 1.00 0.00 C ATOM 71 C VAL A 22 11.648 9.796 -1.721 1.00 0.00 C ATOM 72 O VAL A 22 10.795 10.670 -1.568 1.00 0.00 O ATOM 73 CB VAL A 22 10.741 8.247 -3.455 1.00 0.00 C ATOM 74 CG1 VAL A 22 11.773 8.810 -4.422 1.00 0.00 C ATOM 75 CG2 VAL A 22 10.420 6.802 -3.802 1.00 0.00 C ATOM 0 H VAL A 22 9.425 8.494 -0.974 1.00 0.00 H new ATOM 0 HA VAL A 22 12.117 7.709 -1.885 1.00 0.00 H new ATOM 0 HB VAL A 22 9.827 8.834 -3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 22 11.399 8.726 -5.443 1.00 0.00 H new ATOM 0 HG12 VAL A 22 11.957 9.859 -4.188 1.00 0.00 H new ATOM 0 HG13 VAL A 22 12.703 8.249 -4.329 1.00 0.00 H new ATOM 0 HG21 VAL A 22 10.064 6.745 -4.831 1.00 0.00 H new ATOM 0 HG22 VAL A 22 11.318 6.194 -3.695 1.00 0.00 H new ATOM 0 HG23 VAL A 22 9.647 6.429 -3.130 1.00 0.00 H new ATOM 85 N ALA A 23 12.953 10.040 -1.654 1.00 0.00 N ATOM 86 CA ALA A 23 13.471 11.386 -1.443 1.00 0.00 C ATOM 87 C ALA A 23 13.737 12.089 -2.768 1.00 0.00 C ATOM 88 O ALA A 23 14.162 11.462 -3.739 1.00 0.00 O ATOM 89 CB ALA A 23 14.737 11.340 -0.601 1.00 0.00 C ATOM 0 H ALA A 23 13.672 9.322 -1.743 1.00 0.00 H new ATOM 0 HA ALA A 23 12.714 11.958 -0.907 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.112 12.353 -0.452 1.00 0.00 H new ATOM 0 HB2 ALA A 23 14.514 10.890 0.366 1.00 0.00 H new ATOM 0 HB3 ALA A 23 15.493 10.745 -1.113 1.00 0.00 H new ATOM 95 N ILE A 24 13.484 13.393 -2.803 1.00 0.00 N ATOM 96 CA ILE A 24 13.758 14.195 -3.988 1.00 0.00 C ATOM 97 C ILE A 24 14.763 15.299 -3.685 1.00 0.00 C ATOM 98 O ILE A 24 14.473 16.225 -2.929 1.00 0.00 O ATOM 99 CB ILE A 24 12.473 14.825 -4.554 1.00 0.00 C ATOM 100 CG1 ILE A 24 11.472 13.735 -4.947 1.00 0.00 C ATOM 101 CG2 ILE A 24 12.795 15.712 -5.747 1.00 0.00 C ATOM 102 CD1 ILE A 24 10.108 14.265 -5.325 1.00 0.00 C ATOM 0 H ILE A 24 13.089 13.917 -2.022 1.00 0.00 H new ATOM 0 HA ILE A 24 14.178 13.520 -4.734 1.00 0.00 H new ATOM 0 HB ILE A 24 12.021 15.444 -3.779 1.00 0.00 H new ATOM 0 HG12 ILE A 24 11.877 13.169 -5.786 1.00 0.00 H new ATOM 0 HG13 ILE A 24 11.363 13.038 -4.116 1.00 0.00 H new ATOM 0 HG21 ILE A 24 11.875 16.149 -6.134 1.00 0.00 H new ATOM 0 HG22 ILE A 24 13.472 16.508 -5.436 1.00 0.00 H new ATOM 0 HG23 ILE A 24 13.269 15.116 -6.526 1.00 0.00 H new ATOM 0 HD11 ILE A 24 9.455 13.433 -5.591 1.00 0.00 H new ATOM 0 HD12 ILE A 24 9.681 14.806 -4.481 1.00 0.00 H new ATOM 0 HD13 ILE A 24 10.203 14.938 -6.177 1.00 0.00 H new ATOM 114 N SER A 25 15.946 15.195 -4.281 1.00 0.00 N ATOM 115 CA SER A 25 17.030 16.130 -4.001 1.00 0.00 C ATOM 116 C SER A 25 17.410 16.921 -5.246 1.00 0.00 C ATOM 117 O SER A 25 18.365 17.697 -5.233 1.00 0.00 O ATOM 118 CB SER A 25 18.235 15.385 -3.461 1.00 0.00 C ATOM 119 OG SER A 25 18.694 14.408 -4.354 1.00 0.00 O ATOM 0 H SER A 25 16.179 14.472 -4.962 1.00 0.00 H new ATOM 0 HA SER A 25 16.683 16.837 -3.248 1.00 0.00 H new ATOM 0 HB2 SER A 25 19.037 16.094 -3.256 1.00 0.00 H new ATOM 0 HB3 SER A 25 17.975 14.915 -2.512 1.00 0.00 H new ATOM 0 HG SER A 25 17.936 13.874 -4.672 1.00 0.00 H new ATOM 125 N ASP A 26 16.655 16.721 -6.321 1.00 0.00 N ATOM 126 CA ASP A 26 16.902 17.427 -7.573 1.00 0.00 C ATOM 127 C ASP A 26 15.651 17.465 -8.440 1.00 0.00 C ATOM 128 O ASP A 26 14.755 16.633 -8.292 1.00 0.00 O ATOM 129 CB ASP A 26 18.053 16.773 -8.340 1.00 0.00 C ATOM 130 CG ASP A 26 18.730 17.683 -9.357 1.00 0.00 C ATOM 131 OD1 ASP A 26 18.345 18.826 -9.451 1.00 0.00 O ATOM 132 OD2 ASP A 26 19.722 17.283 -9.916 1.00 0.00 O ATOM 0 H ASP A 26 15.866 16.075 -6.350 1.00 0.00 H new ATOM 0 HA ASP A 26 17.178 18.452 -7.327 1.00 0.00 H new ATOM 0 HB2 ASP A 26 18.800 16.428 -7.625 1.00 0.00 H new ATOM 0 HB3 ASP A 26 17.674 15.890 -8.856 1.00 0.00 H new ATOM 137 N ALA A 27 15.593 18.436 -9.345 1.00 0.00 N ATOM 138 CA ALA A 27 14.478 18.549 -10.279 1.00 0.00 C ATOM 139 C ALA A 27 14.449 17.372 -11.245 1.00 0.00 C ATOM 140 O ALA A 27 13.398 17.024 -11.783 1.00 0.00 O ATOM 141 CB ALA A 27 14.556 19.863 -11.041 1.00 0.00 C ATOM 0 H ALA A 27 16.306 19.157 -9.452 1.00 0.00 H new ATOM 0 HA ALA A 27 13.552 18.533 -9.704 1.00 0.00 H new ATOM 0 HB1 ALA A 27 13.717 19.932 -11.734 1.00 0.00 H new ATOM 0 HB2 ALA A 27 14.515 20.695 -10.337 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.492 19.905 -11.599 1.00 0.00 H new ATOM 147 N ALA A 28 15.609 16.762 -11.462 1.00 0.00 N ATOM 148 CA ALA A 28 15.695 15.532 -12.240 1.00 0.00 C ATOM 149 C ALA A 28 14.970 14.388 -11.543 1.00 0.00 C ATOM 150 O ALA A 28 14.439 13.488 -12.193 1.00 0.00 O ATOM 151 CB ALA A 28 17.149 15.165 -12.494 1.00 0.00 C ATOM 0 H ALA A 28 16.504 17.100 -11.109 1.00 0.00 H new ATOM 0 HA ALA A 28 15.205 15.705 -13.198 1.00 0.00 H new ATOM 0 HB1 ALA A 28 17.196 14.245 -13.076 1.00 0.00 H new ATOM 0 HB2 ALA A 28 17.636 15.969 -13.046 1.00 0.00 H new ATOM 0 HB3 ALA A 28 17.659 15.018 -11.542 1.00 0.00 H new ATOM 157 N GLN A 29 14.951 14.428 -10.215 1.00 0.00 N ATOM 158 CA GLN A 29 14.298 13.390 -9.426 1.00 0.00 C ATOM 159 C GLN A 29 12.836 13.732 -9.168 1.00 0.00 C ATOM 160 O GLN A 29 12.023 12.851 -8.886 1.00 0.00 O ATOM 161 CB GLN A 29 15.025 13.192 -8.093 1.00 0.00 C ATOM 162 CG GLN A 29 16.478 12.769 -8.234 1.00 0.00 C ATOM 163 CD GLN A 29 17.181 12.662 -6.894 1.00 0.00 C ATOM 164 OE1 GLN A 29 16.575 12.873 -5.839 1.00 0.00 O ATOM 165 NE2 GLN A 29 18.469 12.339 -6.928 1.00 0.00 N ATOM 0 H GLN A 29 15.381 15.169 -9.662 1.00 0.00 H new ATOM 0 HA GLN A 29 14.341 12.464 -9.999 1.00 0.00 H new ATOM 0 HB2 GLN A 29 14.982 14.122 -7.527 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.494 12.439 -7.510 1.00 0.00 H new ATOM 0 HG2 GLN A 29 16.526 11.807 -8.744 1.00 0.00 H new ATOM 0 HG3 GLN A 29 17.004 13.489 -8.861 1.00 0.00 H new ATOM 0 HE21 GLN A 29 18.930 12.173 -7.823 1.00 0.00 H new ATOM 0 HE22 GLN A 29 18.997 12.257 -6.059 1.00 0.00 H new ATOM 174 N LEU A 30 12.508 15.015 -9.267 1.00 0.00 N ATOM 175 CA LEU A 30 11.121 15.459 -9.187 1.00 0.00 C ATOM 176 C LEU A 30 10.289 14.873 -10.321 1.00 0.00 C ATOM 177 O LEU A 30 10.569 15.110 -11.496 1.00 0.00 O ATOM 178 CB LEU A 30 11.053 16.992 -9.213 1.00 0.00 C ATOM 179 CG LEU A 30 9.667 17.588 -8.934 1.00 0.00 C ATOM 180 CD1 LEU A 30 9.274 17.339 -7.484 1.00 0.00 C ATOM 181 CD2 LEU A 30 9.684 19.078 -9.239 1.00 0.00 C ATOM 0 H LEU A 30 13.184 15.767 -9.403 1.00 0.00 H new ATOM 0 HA LEU A 30 10.705 15.101 -8.245 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.755 17.384 -8.476 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.390 17.338 -10.190 1.00 0.00 H new ATOM 0 HG LEU A 30 8.928 17.107 -9.575 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.289 17.766 -7.296 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.247 16.266 -7.293 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.004 17.807 -6.824 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.699 19.501 -9.041 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.424 19.570 -8.608 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.941 19.232 -10.287 1.00 0.00 H new ATOM 193 N PRO A 31 9.265 14.108 -9.961 1.00 0.00 N ATOM 194 CA PRO A 31 8.355 13.533 -10.946 1.00 0.00 C ATOM 195 C PRO A 31 7.673 14.620 -11.767 1.00 0.00 C ATOM 196 O PRO A 31 7.738 15.802 -11.426 1.00 0.00 O ATOM 197 CB PRO A 31 7.354 12.731 -10.108 1.00 0.00 C ATOM 198 CG PRO A 31 8.063 12.483 -8.820 1.00 0.00 C ATOM 199 CD PRO A 31 8.910 13.706 -8.589 1.00 0.00 C ATOM 0 HA PRO A 31 8.866 12.907 -11.678 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.430 13.288 -9.952 1.00 0.00 H new ATOM 0 HB3 PRO A 31 7.084 11.796 -10.599 1.00 0.00 H new ATOM 0 HG2 PRO A 31 7.356 12.335 -8.004 1.00 0.00 H new ATOM 0 HG3 PRO A 31 8.677 11.584 -8.876 1.00 0.00 H new ATOM 0 HD2 PRO A 31 8.360 14.488 -8.066 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.793 13.482 -7.990 1.00 0.00 H new ATOM 207 N HIS A 32 7.021 14.214 -12.851 1.00 0.00 N ATOM 208 CA HIS A 32 6.300 15.150 -13.705 1.00 0.00 C ATOM 209 C HIS A 32 4.793 14.954 -13.587 1.00 0.00 C ATOM 210 O HIS A 32 4.014 15.653 -14.234 1.00 0.00 O ATOM 211 CB HIS A 32 6.735 14.994 -15.166 1.00 0.00 C ATOM 212 CG HIS A 32 8.127 15.473 -15.433 1.00 0.00 C ATOM 213 ND1 HIS A 32 8.736 15.339 -16.664 1.00 0.00 N ATOM 214 CD2 HIS A 32 9.028 16.086 -14.631 1.00 0.00 C ATOM 215 CE1 HIS A 32 9.954 15.849 -16.606 1.00 0.00 C ATOM 216 NE2 HIS A 32 10.155 16.308 -15.383 1.00 0.00 N ATOM 0 H HIS A 32 6.977 13.243 -13.159 1.00 0.00 H new ATOM 0 HA HIS A 32 6.543 16.158 -13.370 1.00 0.00 H new ATOM 0 HB2 HIS A 32 6.661 13.944 -15.448 1.00 0.00 H new ATOM 0 HB3 HIS A 32 6.042 15.544 -15.803 1.00 0.00 H new ATOM 0 HD2 HIS A 32 8.887 16.351 -13.594 1.00 0.00 H new ATOM 0 HE1 HIS A 32 10.664 15.885 -17.419 1.00 0.00 H new ATOM 0 HE2 HIS A 32 11.010 16.755 -15.051 1.00 0.00 H new ATOM 224 N ASP A 33 4.389 14.000 -12.755 1.00 0.00 N ATOM 225 CA ASP A 33 2.979 13.664 -12.602 1.00 0.00 C ATOM 226 C ASP A 33 2.597 13.545 -11.132 1.00 0.00 C ATOM 227 O ASP A 33 1.533 13.024 -10.797 1.00 0.00 O ATOM 228 CB ASP A 33 2.655 12.360 -13.336 1.00 0.00 C ATOM 229 CG ASP A 33 3.383 11.136 -12.795 1.00 0.00 C ATOM 230 OD1 ASP A 33 4.106 11.274 -11.837 1.00 0.00 O ATOM 231 OD2 ASP A 33 3.092 10.052 -13.242 1.00 0.00 O ATOM 0 H ASP A 33 5.019 13.445 -12.176 1.00 0.00 H new ATOM 0 HA ASP A 33 2.395 14.472 -13.042 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.581 12.183 -13.280 1.00 0.00 H new ATOM 0 HB3 ASP A 33 2.904 12.479 -14.390 1.00 0.00 H new ATOM 236 N TYR A 34 3.472 14.031 -10.258 1.00 0.00 N ATOM 237 CA TYR A 34 3.227 13.982 -8.822 1.00 0.00 C ATOM 238 C TYR A 34 2.080 14.903 -8.426 1.00 0.00 C ATOM 239 O TYR A 34 1.727 15.822 -9.164 1.00 0.00 O ATOM 240 CB TYR A 34 4.493 14.361 -8.050 1.00 0.00 C ATOM 241 CG TYR A 34 4.845 15.830 -8.132 1.00 0.00 C ATOM 242 CD1 TYR A 34 4.209 16.761 -7.325 1.00 0.00 C ATOM 243 CD2 TYR A 34 5.814 16.281 -9.017 1.00 0.00 C ATOM 244 CE1 TYR A 34 4.525 18.105 -7.396 1.00 0.00 C ATOM 245 CE2 TYR A 34 6.139 17.621 -9.097 1.00 0.00 C ATOM 246 CZ TYR A 34 5.493 18.530 -8.285 1.00 0.00 C ATOM 247 OH TYR A 34 5.814 19.866 -8.359 1.00 0.00 O ATOM 0 H TYR A 34 4.358 14.464 -10.520 1.00 0.00 H new ATOM 0 HA TYR A 34 2.947 12.960 -8.567 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.364 14.086 -7.003 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.329 13.775 -8.433 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.453 16.430 -6.628 1.00 0.00 H new ATOM 0 HD2 TYR A 34 6.323 15.572 -9.654 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.019 18.817 -6.761 1.00 0.00 H new ATOM 0 HE2 TYR A 34 6.895 17.955 -9.792 1.00 0.00 H new ATOM 0 HH TYR A 34 6.514 19.997 -9.032 1.00 0.00 H new ATOM 257 N CYS A 35 1.499 14.649 -7.258 1.00 0.00 N ATOM 258 CA CYS A 35 0.535 15.567 -6.666 1.00 0.00 C ATOM 259 C CYS A 35 0.999 16.043 -5.295 1.00 0.00 C ATOM 260 O CYS A 35 1.885 15.445 -4.687 1.00 0.00 O ATOM 261 CB CYS A 35 -0.721 14.705 -6.540 1.00 0.00 C ATOM 262 SG CYS A 35 -1.344 14.056 -8.109 1.00 0.00 S ATOM 0 H CYS A 35 1.680 13.813 -6.702 1.00 0.00 H new ATOM 0 HA CYS A 35 0.387 16.471 -7.257 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -0.507 13.869 -5.874 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.506 15.296 -6.068 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.406 13.339 -7.891 1.00 0.00 H new ATOM 268 N THR A 36 0.393 17.124 -4.814 1.00 0.00 N ATOM 269 CA THR A 36 0.786 17.720 -3.542 1.00 0.00 C ATOM 270 C THR A 36 -0.433 18.067 -2.698 1.00 0.00 C ATOM 271 O THR A 36 -1.401 18.644 -3.194 1.00 0.00 O ATOM 272 CB THR A 36 1.633 18.988 -3.750 1.00 0.00 C ATOM 273 OG1 THR A 36 2.792 18.670 -4.531 1.00 0.00 O ATOM 274 CG2 THR A 36 2.069 19.564 -2.411 1.00 0.00 C ATOM 0 H THR A 36 -0.372 17.605 -5.286 1.00 0.00 H new ATOM 0 HA THR A 36 1.387 16.976 -3.018 1.00 0.00 H new ATOM 0 HB THR A 36 1.028 19.729 -4.272 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.329 19.479 -4.664 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.667 20.460 -2.578 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.189 19.820 -1.821 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.664 18.826 -1.874 1.00 0.00 H new HETATM 282 N TPO A 37 -0.381 17.712 -1.418 1.00 0.00 N HETATM 283 CA TPO A 37 -1.467 18.015 -0.494 1.00 0.00 C HETATM 284 CB TPO A 37 -1.524 17.001 0.663 1.00 0.00 C HETATM 285 CG2 TPO A 37 -1.498 15.578 0.127 1.00 0.00 C HETATM 286 OG1 TPO A 37 -0.402 17.201 1.533 1.00 0.00 O HETATM 287 P TPO A 37 -0.450 16.693 3.063 1.00 0.00 P HETATM 288 O1P TPO A 37 0.909 17.063 3.714 1.00 0.00 O HETATM 289 O2P TPO A 37 -0.668 15.157 3.033 1.00 0.00 O HETATM 290 O3P TPO A 37 -1.631 17.422 3.755 1.00 0.00 O HETATM 291 C TPO A 37 -1.325 19.419 0.081 1.00 0.00 C HETATM 292 O TPO A 37 -0.260 20.031 -0.005 1.00 0.00 O HETATM 0 HG23 TPO A 37 -2.357 15.419 -0.525 1.00 0.00 H new HETATM 0 HG22 TPO A 37 -0.579 15.419 -0.438 1.00 0.00 H new HETATM 0 HG21 TPO A 37 -1.539 14.875 0.959 1.00 0.00 H new HETATM 0 HB TPO A 37 -2.452 17.154 1.214 1.00 0.00 H new HETATM 0 HA TPO A 37 -2.393 17.952 -1.066 1.00 0.00 H new HETATM 0 H TPO A 37 0.223 16.908 -1.249 1.00 0.00 H new ATOM 299 N PRO A 38 -2.405 19.925 0.668 1.00 0.00 N ATOM 300 CA PRO A 38 -2.415 21.271 1.226 1.00 0.00 C ATOM 301 C PRO A 38 -1.284 21.459 2.231 1.00 0.00 C ATOM 302 O PRO A 38 -0.760 22.561 2.391 1.00 0.00 O ATOM 303 CB PRO A 38 -3.794 21.396 1.880 1.00 0.00 C ATOM 304 CG PRO A 38 -4.659 20.463 1.103 1.00 0.00 C ATOM 305 CD PRO A 38 -3.772 19.297 0.752 1.00 0.00 C ATOM 0 HA PRO A 38 -2.252 22.041 0.472 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -3.760 21.121 2.934 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -4.167 22.419 1.829 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -5.518 20.141 1.692 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -5.050 20.944 0.206 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.812 18.517 1.512 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.064 18.838 -0.192 1.00 0.00 H new ATOM 313 N GLY A 39 -0.915 20.376 2.906 1.00 0.00 N ATOM 314 CA GLY A 39 0.155 20.419 3.896 1.00 0.00 C ATOM 315 C GLY A 39 1.508 20.656 3.237 1.00 0.00 C ATOM 316 O GLY A 39 2.427 21.188 3.859 1.00 0.00 O ATOM 0 H GLY A 39 -1.341 19.457 2.786 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.045 21.212 4.617 1.00 0.00 H new ATOM 0 HA3 GLY A 39 0.178 19.481 4.451 1.00 0.00 H new ATOM 320 N GLY A 40 1.623 20.258 1.975 1.00 0.00 N ATOM 321 CA GLY A 40 2.835 20.500 1.203 1.00 0.00 C ATOM 322 C GLY A 40 3.669 19.231 1.073 1.00 0.00 C ATOM 323 O GLY A 40 4.895 19.289 0.987 1.00 0.00 O ATOM 0 H GLY A 40 0.890 19.766 1.465 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.570 20.867 0.211 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.426 21.279 1.684 1.00 0.00 H new ATOM 327 N THR A 41 2.995 18.087 1.061 1.00 0.00 N ATOM 328 CA THR A 41 3.667 16.804 0.887 1.00 0.00 C ATOM 329 C THR A 41 3.375 16.211 -0.485 1.00 0.00 C ATOM 330 O THR A 41 2.221 16.131 -0.904 1.00 0.00 O ATOM 331 CB THR A 41 3.248 15.794 1.972 1.00 0.00 C ATOM 332 OG1 THR A 41 3.602 16.303 3.264 1.00 0.00 O ATOM 333 CG2 THR A 41 3.938 14.457 1.751 1.00 0.00 C ATOM 0 H THR A 41 1.983 18.021 1.170 1.00 0.00 H new ATOM 0 HA THR A 41 4.736 16.995 0.976 1.00 0.00 H new ATOM 0 HB THR A 41 2.169 15.648 1.914 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.802 16.653 3.708 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.630 13.756 2.527 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.661 14.062 0.774 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.019 14.594 1.794 1.00 0.00 H new ATOM 341 N LEU A 42 4.428 15.794 -1.180 1.00 0.00 N ATOM 342 CA LEU A 42 4.288 15.229 -2.517 1.00 0.00 C ATOM 343 C LEU A 42 3.955 13.744 -2.453 1.00 0.00 C ATOM 344 O LEU A 42 4.423 13.029 -1.568 1.00 0.00 O ATOM 345 CB LEU A 42 5.573 15.453 -3.324 1.00 0.00 C ATOM 346 CG LEU A 42 5.678 16.818 -4.019 1.00 0.00 C ATOM 347 CD1 LEU A 42 5.841 17.920 -2.982 1.00 0.00 C ATOM 348 CD2 LEU A 42 6.852 16.807 -4.986 1.00 0.00 C ATOM 0 H LEU A 42 5.388 15.837 -0.839 1.00 0.00 H new ATOM 0 HA LEU A 42 3.463 15.738 -3.016 1.00 0.00 H new ATOM 0 HB2 LEU A 42 6.427 15.336 -2.657 1.00 0.00 H new ATOM 0 HB3 LEU A 42 5.649 14.671 -4.080 1.00 0.00 H new ATOM 0 HG LEU A 42 4.764 17.012 -4.581 1.00 0.00 H new ATOM 0 HD11 LEU A 42 5.915 18.884 -3.484 1.00 0.00 H new ATOM 0 HD12 LEU A 42 4.978 17.923 -2.316 1.00 0.00 H new ATOM 0 HD13 LEU A 42 6.747 17.743 -2.402 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.926 17.776 -5.479 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.773 16.607 -4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.699 16.030 -5.735 1.00 0.00 H new ATOM 360 N PHE A 43 3.142 13.284 -3.399 1.00 0.00 N ATOM 361 CA PHE A 43 2.782 11.874 -3.481 1.00 0.00 C ATOM 362 C PHE A 43 2.388 11.488 -4.901 1.00 0.00 C ATOM 363 O PHE A 43 1.958 12.331 -5.687 1.00 0.00 O ATOM 364 CB PHE A 43 1.639 11.558 -2.514 1.00 0.00 C ATOM 365 CG PHE A 43 0.333 12.198 -2.889 1.00 0.00 C ATOM 366 CD1 PHE A 43 0.066 13.515 -2.548 1.00 0.00 C ATOM 367 CD2 PHE A 43 -0.632 11.483 -3.584 1.00 0.00 C ATOM 368 CE1 PHE A 43 -1.136 14.104 -2.891 1.00 0.00 C ATOM 369 CE2 PHE A 43 -1.834 12.070 -3.929 1.00 0.00 C ATOM 370 CZ PHE A 43 -2.086 13.381 -3.583 1.00 0.00 C ATOM 0 H PHE A 43 2.720 13.869 -4.120 1.00 0.00 H new ATOM 0 HA PHE A 43 3.657 11.288 -3.200 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.503 10.477 -2.467 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.920 11.887 -1.514 1.00 0.00 H new ATOM 0 HD1 PHE A 43 0.806 14.087 -2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -0.441 10.456 -3.858 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -1.332 15.130 -2.617 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -2.577 11.502 -4.470 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.025 13.841 -3.853 1.00 0.00 H new ATOM 380 N SER A 44 2.537 10.208 -5.223 1.00 0.00 N ATOM 381 CA SER A 44 2.060 9.677 -6.495 1.00 0.00 C ATOM 382 C SER A 44 1.776 8.183 -6.396 1.00 0.00 C ATOM 383 O SER A 44 2.519 7.441 -5.754 1.00 0.00 O ATOM 384 CB SER A 44 3.074 9.949 -7.588 1.00 0.00 C ATOM 385 OG SER A 44 2.631 9.504 -8.841 1.00 0.00 O ATOM 0 H SER A 44 2.985 9.518 -4.620 1.00 0.00 H new ATOM 0 HA SER A 44 1.126 10.181 -6.744 1.00 0.00 H new ATOM 0 HB2 SER A 44 3.278 11.019 -7.635 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.014 9.456 -7.340 1.00 0.00 H new ATOM 0 HG SER A 44 3.313 9.700 -9.517 1.00 0.00 H new ATOM 391 N THR A 45 0.695 7.749 -7.035 1.00 0.00 N ATOM 392 CA THR A 45 0.310 6.343 -7.021 1.00 0.00 C ATOM 393 C THR A 45 0.395 5.735 -8.414 1.00 0.00 C ATOM 394 O THR A 45 -0.146 6.281 -9.375 1.00 0.00 O ATOM 395 CB THR A 45 -1.118 6.153 -6.475 1.00 0.00 C ATOM 396 OG1 THR A 45 -1.196 6.675 -5.142 1.00 0.00 O ATOM 397 CG2 THR A 45 -1.491 4.678 -6.461 1.00 0.00 C ATOM 0 H THR A 45 0.069 8.352 -7.570 1.00 0.00 H new ATOM 0 HA THR A 45 1.012 5.832 -6.362 1.00 0.00 H new ATOM 0 HB THR A 45 -1.813 6.687 -7.123 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.105 6.555 -4.796 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.503 4.562 -6.072 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.444 4.281 -7.475 1.00 0.00 H new ATOM 0 HG23 THR A 45 -0.794 4.132 -5.825 1.00 0.00 H new HETATM 405 N TPO A 46 1.079 4.600 -8.519 1.00 0.00 N HETATM 406 CA TPO A 46 1.292 3.949 -9.806 1.00 0.00 C HETATM 407 CB TPO A 46 2.661 3.247 -9.864 1.00 0.00 C HETATM 408 CG2 TPO A 46 3.761 4.183 -9.390 1.00 0.00 C HETATM 409 OG1 TPO A 46 2.639 2.081 -9.031 1.00 0.00 O HETATM 410 P TPO A 46 3.656 0.858 -9.303 1.00 0.00 P HETATM 411 O1P TPO A 46 3.368 -0.227 -8.233 1.00 0.00 O HETATM 412 O2P TPO A 46 5.095 1.420 -9.174 1.00 0.00 O HETATM 413 O3P TPO A 46 3.374 0.335 -10.735 1.00 0.00 O HETATM 414 C TPO A 46 0.197 2.929 -10.095 1.00 0.00 C HETATM 415 O TPO A 46 -0.546 2.530 -9.198 1.00 0.00 O HETATM 0 HG23 TPO A 46 3.789 5.065 -10.030 1.00 0.00 H new HETATM 0 HG22 TPO A 46 3.563 4.486 -8.362 1.00 0.00 H new HETATM 0 HG21 TPO A 46 4.721 3.670 -9.438 1.00 0.00 H new HETATM 0 HB TPO A 46 2.862 2.961 -10.896 1.00 0.00 H new HETATM 0 HA TPO A 46 1.264 4.733 -10.563 1.00 0.00 H new HETATM 0 H TPO A 46 1.798 4.550 -7.797 1.00 0.00 H new ATOM 422 N PRO A 47 0.102 2.512 -11.353 1.00 0.00 N ATOM 423 CA PRO A 47 -0.957 1.608 -11.782 1.00 0.00 C ATOM 424 C PRO A 47 -0.945 0.319 -10.969 1.00 0.00 C ATOM 425 O PRO A 47 -1.983 -0.317 -10.780 1.00 0.00 O ATOM 426 CB PRO A 47 -0.658 1.357 -13.264 1.00 0.00 C ATOM 427 CG PRO A 47 0.067 2.581 -13.708 1.00 0.00 C ATOM 428 CD PRO A 47 0.905 2.998 -12.530 1.00 0.00 C ATOM 0 HA PRO A 47 -1.953 2.025 -11.633 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -0.049 0.463 -13.401 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.575 1.209 -13.835 1.00 0.00 H new ATOM 0 HG2 PRO A 47 0.689 2.375 -14.579 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -0.630 3.369 -13.993 1.00 0.00 H new ATOM 0 HD2 PRO A 47 1.895 2.543 -12.558 1.00 0.00 H new ATOM 0 HD3 PRO A 47 1.051 4.078 -12.501 1.00 0.00 H new ATOM 436 N GLY A 48 0.234 -0.061 -10.491 1.00 0.00 N ATOM 437 CA GLY A 48 0.386 -1.282 -9.707 1.00 0.00 C ATOM 438 C GLY A 48 -0.368 -1.185 -8.387 1.00 0.00 C ATOM 439 O GLY A 48 -0.751 -2.200 -7.804 1.00 0.00 O ATOM 0 H GLY A 48 1.100 0.459 -10.632 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.016 -2.133 -10.279 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.443 -1.464 -9.513 1.00 0.00 H new ATOM 443 N GLY A 49 -0.579 0.041 -7.919 1.00 0.00 N ATOM 444 CA GLY A 49 -1.340 0.275 -6.698 1.00 0.00 C ATOM 445 C GLY A 49 -0.444 0.801 -5.583 1.00 0.00 C ATOM 446 O GLY A 49 -0.927 1.204 -4.525 1.00 0.00 O ATOM 0 H GLY A 49 -0.233 0.889 -8.368 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -2.138 0.991 -6.895 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -1.815 -0.653 -6.379 1.00 0.00 H new ATOM 450 N THR A 50 0.861 0.797 -5.829 1.00 0.00 N ATOM 451 CA THR A 50 1.826 1.280 -4.849 1.00 0.00 C ATOM 452 C THR A 50 1.701 2.785 -4.647 1.00 0.00 C ATOM 453 O THR A 50 1.680 3.550 -5.610 1.00 0.00 O ATOM 454 CB THR A 50 3.272 0.949 -5.267 1.00 0.00 C ATOM 455 OG1 THR A 50 3.418 -0.471 -5.402 1.00 0.00 O ATOM 456 CG2 THR A 50 4.258 1.459 -4.228 1.00 0.00 C ATOM 0 H THR A 50 1.275 0.464 -6.700 1.00 0.00 H new ATOM 0 HA THR A 50 1.602 0.770 -3.912 1.00 0.00 H new ATOM 0 HB THR A 50 3.480 1.436 -6.220 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.433 -0.709 -6.352 1.00 0.00 H new ATOM 0 HG21 THR A 50 5.274 1.216 -4.540 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.157 2.540 -4.130 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.051 0.987 -3.268 1.00 0.00 H new ATOM 464 N ARG A 51 1.615 3.202 -3.388 1.00 0.00 N ATOM 465 CA ARG A 51 1.521 4.618 -3.056 1.00 0.00 C ATOM 466 C ARG A 51 2.872 5.174 -2.623 1.00 0.00 C ATOM 467 O ARG A 51 3.399 4.804 -1.574 1.00 0.00 O ATOM 468 CB ARG A 51 0.446 4.894 -2.015 1.00 0.00 C ATOM 469 CG ARG A 51 -0.966 4.527 -2.442 1.00 0.00 C ATOM 470 CD ARG A 51 -1.989 4.690 -1.377 1.00 0.00 C ATOM 471 NE ARG A 51 -3.332 4.292 -1.766 1.00 0.00 N ATOM 472 CZ ARG A 51 -4.419 4.390 -0.976 1.00 0.00 C ATOM 473 NH1 ARG A 51 -4.322 4.836 0.257 1.00 0.00 N ATOM 474 NH2 ARG A 51 -5.584 4.003 -1.465 1.00 0.00 N ATOM 0 H ARG A 51 1.609 2.579 -2.581 1.00 0.00 H new ATOM 0 HA ARG A 51 1.221 5.140 -3.965 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.690 4.343 -1.107 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.470 5.954 -1.761 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.246 5.143 -3.296 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -0.973 3.491 -2.781 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -1.687 4.105 -0.508 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -2.009 5.735 -1.066 1.00 0.00 H new ATOM 0 HE ARG A 51 -3.461 3.912 -2.704 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -3.414 5.114 0.629 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -5.155 4.904 0.842 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -5.643 3.642 -2.417 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -6.424 4.065 -0.890 1.00 0.00 H new ATOM 488 N ILE A 52 3.427 6.065 -3.437 1.00 0.00 N ATOM 489 CA ILE A 52 4.751 6.620 -3.176 1.00 0.00 C ATOM 490 C ILE A 52 4.655 7.993 -2.525 1.00 0.00 C ATOM 491 O ILE A 52 4.101 8.928 -3.104 1.00 0.00 O ATOM 492 CB ILE A 52 5.580 6.732 -4.469 1.00 0.00 C ATOM 493 CG1 ILE A 52 5.737 5.357 -5.124 1.00 0.00 C ATOM 494 CG2 ILE A 52 6.942 7.343 -4.175 1.00 0.00 C ATOM 495 CD1 ILE A 52 6.339 5.406 -6.510 1.00 0.00 C ATOM 0 H ILE A 52 2.981 6.419 -4.283 1.00 0.00 H new ATOM 0 HA ILE A 52 5.251 5.933 -2.493 1.00 0.00 H new ATOM 0 HB ILE A 52 5.052 7.386 -5.164 1.00 0.00 H new ATOM 0 HG12 ILE A 52 6.363 4.731 -4.488 1.00 0.00 H new ATOM 0 HG13 ILE A 52 4.760 4.878 -5.179 1.00 0.00 H new ATOM 0 HG21 ILE A 52 7.516 7.415 -5.099 1.00 0.00 H new ATOM 0 HG22 ILE A 52 6.810 8.338 -3.751 1.00 0.00 H new ATOM 0 HG23 ILE A 52 7.477 6.714 -3.464 1.00 0.00 H new ATOM 0 HD11 ILE A 52 6.418 4.394 -6.908 1.00 0.00 H new ATOM 0 HD12 ILE A 52 5.702 6.004 -7.162 1.00 0.00 H new ATOM 0 HD13 ILE A 52 7.331 5.855 -6.460 1.00 0.00 H new ATOM 507 N ILE A 53 5.194 8.108 -1.316 1.00 0.00 N ATOM 508 CA ILE A 53 5.264 9.391 -0.627 1.00 0.00 C ATOM 509 C ILE A 53 6.640 10.026 -0.785 1.00 0.00 C ATOM 510 O ILE A 53 7.660 9.401 -0.496 1.00 0.00 O ATOM 511 CB ILE A 53 4.944 9.246 0.871 1.00 0.00 C ATOM 512 CG1 ILE A 53 3.526 8.702 1.064 1.00 0.00 C ATOM 513 CG2 ILE A 53 5.107 10.581 1.582 1.00 0.00 C ATOM 514 CD1 ILE A 53 3.208 8.317 2.491 1.00 0.00 C ATOM 0 H ILE A 53 5.589 7.327 -0.792 1.00 0.00 H new ATOM 0 HA ILE A 53 4.515 10.036 -1.087 1.00 0.00 H new ATOM 0 HB ILE A 53 5.647 8.537 1.308 1.00 0.00 H new ATOM 0 HG12 ILE A 53 2.810 9.454 0.733 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.391 7.830 0.424 1.00 0.00 H new ATOM 0 HG21 ILE A 53 4.877 10.460 2.640 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.134 10.929 1.472 1.00 0.00 H new ATOM 0 HG23 ILE A 53 4.427 11.312 1.144 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.187 7.941 2.547 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.899 7.541 2.821 1.00 0.00 H new ATOM 0 HD13 ILE A 53 3.309 9.191 3.135 1.00 0.00 H new ATOM 526 N TYR A 54 6.661 11.274 -1.242 1.00 0.00 N ATOM 527 CA TYR A 54 7.908 11.935 -1.605 1.00 0.00 C ATOM 528 C TYR A 54 8.344 12.920 -0.528 1.00 0.00 C ATOM 529 O TYR A 54 7.527 13.665 0.012 1.00 0.00 O ATOM 530 CB TYR A 54 7.762 12.656 -2.947 1.00 0.00 C ATOM 531 CG TYR A 54 7.554 11.726 -4.123 1.00 0.00 C ATOM 532 CD1 TYR A 54 8.623 11.057 -4.698 1.00 0.00 C ATOM 533 CD2 TYR A 54 6.289 11.523 -4.655 1.00 0.00 C ATOM 534 CE1 TYR A 54 8.441 10.207 -5.771 1.00 0.00 C ATOM 535 CE2 TYR A 54 6.094 10.675 -5.728 1.00 0.00 C ATOM 536 CZ TYR A 54 7.173 10.019 -6.284 1.00 0.00 C ATOM 537 OH TYR A 54 6.985 9.174 -7.354 1.00 0.00 O ATOM 0 H TYR A 54 5.827 11.848 -1.370 1.00 0.00 H new ATOM 0 HA TYR A 54 8.676 11.167 -1.697 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.920 13.346 -2.888 1.00 0.00 H new ATOM 0 HB3 TYR A 54 8.654 13.257 -3.125 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.616 11.203 -4.300 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.443 12.036 -4.223 1.00 0.00 H new ATOM 0 HE1 TYR A 54 9.285 9.693 -6.206 1.00 0.00 H new ATOM 0 HE2 TYR A 54 5.102 10.526 -6.129 1.00 0.00 H new ATOM 0 HH TYR A 54 6.091 8.776 -7.303 1.00 0.00 H new ATOM 547 N ASP A 55 9.636 12.919 -0.219 1.00 0.00 N ATOM 548 CA ASP A 55 10.227 13.964 0.607 1.00 0.00 C ATOM 549 C ASP A 55 11.030 14.946 -0.236 1.00 0.00 C ATOM 550 O ASP A 55 12.175 14.675 -0.600 1.00 0.00 O ATOM 551 CB ASP A 55 11.118 13.350 1.691 1.00 0.00 C ATOM 552 CG ASP A 55 11.748 14.365 2.636 1.00 0.00 C ATOM 553 OD1 ASP A 55 11.585 15.540 2.410 1.00 0.00 O ATOM 554 OD2 ASP A 55 12.251 13.962 3.658 1.00 0.00 O ATOM 0 H ASP A 55 10.295 12.205 -0.529 1.00 0.00 H new ATOM 0 HA ASP A 55 9.414 14.511 1.084 1.00 0.00 H new ATOM 0 HB2 ASP A 55 10.526 12.646 2.276 1.00 0.00 H new ATOM 0 HB3 ASP A 55 11.911 12.777 1.211 1.00 0.00 H new ATOM 559 N ARG A 56 10.425 16.087 -0.543 1.00 0.00 N ATOM 560 CA ARG A 56 11.018 17.046 -1.468 1.00 0.00 C ATOM 561 C ARG A 56 12.084 17.889 -0.778 1.00 0.00 C ATOM 562 O ARG A 56 11.789 18.950 -0.228 1.00 0.00 O ATOM 563 CB ARG A 56 9.970 17.917 -2.143 1.00 0.00 C ATOM 564 CG ARG A 56 10.509 18.851 -3.215 1.00 0.00 C ATOM 565 CD ARG A 56 9.461 19.569 -3.985 1.00 0.00 C ATOM 566 NE ARG A 56 9.971 20.432 -5.037 1.00 0.00 N ATOM 567 CZ ARG A 56 9.207 21.046 -5.962 1.00 0.00 C ATOM 568 NH1 ARG A 56 7.905 20.864 -5.994 1.00 0.00 N ATOM 569 NH2 ARG A 56 9.804 21.817 -6.854 1.00 0.00 N ATOM 0 H ARG A 56 9.522 16.372 -0.164 1.00 0.00 H new ATOM 0 HA ARG A 56 11.504 16.472 -2.257 1.00 0.00 H new ATOM 0 HB2 ARG A 56 9.215 17.271 -2.591 1.00 0.00 H new ATOM 0 HB3 ARG A 56 9.468 18.513 -1.381 1.00 0.00 H new ATOM 0 HG2 ARG A 56 11.164 19.584 -2.745 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.121 18.274 -3.908 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.787 18.836 -4.429 1.00 0.00 H new ATOM 0 HD3 ARG A 56 8.868 20.170 -3.295 1.00 0.00 H new ATOM 0 HE ARG A 56 10.979 20.584 -5.078 1.00 0.00 H new ATOM 0 HH11 ARG A 56 7.459 20.251 -5.312 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.341 21.336 -6.701 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.817 21.934 -6.830 1.00 0.00 H new ATOM 0 HH22 ARG A 56 9.252 22.295 -7.566 1.00 0.00 H new ATOM 583 N LYS A 57 13.323 17.411 -0.812 1.00 0.00 N ATOM 584 CA LYS A 57 14.441 18.140 -0.226 1.00 0.00 C ATOM 585 C LYS A 57 14.986 19.184 -1.192 1.00 0.00 C ATOM 586 O LYS A 57 15.634 20.146 -0.781 1.00 0.00 O ATOM 587 CB LYS A 57 15.554 17.174 0.185 1.00 0.00 C ATOM 588 CG LYS A 57 15.154 16.176 1.263 1.00 0.00 C ATOM 589 CD LYS A 57 16.298 15.229 1.594 1.00 0.00 C ATOM 590 CE LYS A 57 15.900 14.232 2.672 1.00 0.00 C ATOM 591 NZ LYS A 57 17.021 13.323 3.032 1.00 0.00 N ATOM 0 H LYS A 57 13.578 16.521 -1.240 1.00 0.00 H new ATOM 0 HA LYS A 57 14.073 18.656 0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 57 15.886 16.625 -0.696 1.00 0.00 H new ATOM 0 HB3 LYS A 57 16.407 17.752 0.540 1.00 0.00 H new ATOM 0 HG2 LYS A 57 14.851 16.712 2.163 1.00 0.00 H new ATOM 0 HG3 LYS A 57 14.290 15.602 0.927 1.00 0.00 H new ATOM 0 HD2 LYS A 57 16.600 14.693 0.694 1.00 0.00 H new ATOM 0 HD3 LYS A 57 17.162 15.803 1.928 1.00 0.00 H new ATOM 0 HE2 LYS A 57 15.571 14.771 3.560 1.00 0.00 H new ATOM 0 HE3 LYS A 57 15.052 13.642 2.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 16.707 12.660 3.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 17.319 12.789 2.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 17.822 13.883 3.388 1.00 0.00 H new ATOM 605 N PHE A 58 14.718 18.989 -2.479 1.00 0.00 N ATOM 606 CA PHE A 58 15.113 19.953 -3.499 1.00 0.00 C ATOM 607 C PHE A 58 14.594 21.346 -3.172 1.00 0.00 C ATOM 608 O PHE A 58 15.362 22.304 -3.099 1.00 0.00 O ATOM 609 CB PHE A 58 14.611 19.512 -4.875 1.00 0.00 C ATOM 610 CG PHE A 58 14.871 20.513 -5.965 1.00 0.00 C ATOM 611 CD1 PHE A 58 16.158 20.728 -6.434 1.00 0.00 C ATOM 612 CD2 PHE A 58 13.831 21.240 -6.522 1.00 0.00 C ATOM 613 CE1 PHE A 58 16.399 21.649 -7.436 1.00 0.00 C ATOM 614 CE2 PHE A 58 14.068 22.160 -7.525 1.00 0.00 C ATOM 615 CZ PHE A 58 15.354 22.364 -7.982 1.00 0.00 C ATOM 0 H PHE A 58 14.228 18.171 -2.841 1.00 0.00 H new ATOM 0 HA PHE A 58 16.202 19.993 -3.516 1.00 0.00 H new ATOM 0 HB2 PHE A 58 15.088 18.568 -5.140 1.00 0.00 H new ATOM 0 HB3 PHE A 58 13.539 19.322 -4.817 1.00 0.00 H new ATOM 0 HD1 PHE A 58 16.981 20.170 -6.012 1.00 0.00 H new ATOM 0 HD2 PHE A 58 12.823 21.085 -6.168 1.00 0.00 H new ATOM 0 HE1 PHE A 58 17.406 21.809 -7.791 1.00 0.00 H new ATOM 0 HE2 PHE A 58 13.248 22.719 -7.951 1.00 0.00 H new ATOM 0 HZ PHE A 58 15.542 23.083 -8.766 1.00 0.00 H new ATOM 625 N LEU A 59 13.284 21.453 -2.976 1.00 0.00 N ATOM 626 CA LEU A 59 12.667 22.714 -2.584 1.00 0.00 C ATOM 627 C LEU A 59 12.733 22.915 -1.076 1.00 0.00 C ATOM 628 O LEU A 59 12.219 22.100 -0.309 1.00 0.00 O ATOM 629 CB LEU A 59 11.213 22.765 -3.067 1.00 0.00 C ATOM 630 CG LEU A 59 10.438 24.031 -2.674 1.00 0.00 C ATOM 631 CD1 LEU A 59 11.065 25.252 -3.332 1.00 0.00 C ATOM 632 CD2 LEU A 59 8.981 23.883 -3.085 1.00 0.00 C ATOM 0 H LEU A 59 12.628 20.679 -3.083 1.00 0.00 H new ATOM 0 HA LEU A 59 13.225 23.524 -3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 59 11.204 22.676 -4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 59 10.685 21.897 -2.671 1.00 0.00 H new ATOM 0 HG LEU A 59 10.485 24.166 -1.593 1.00 0.00 H new ATOM 0 HD11 LEU A 59 10.508 26.145 -3.047 1.00 0.00 H new ATOM 0 HD12 LEU A 59 12.100 25.350 -3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 59 11.036 25.137 -4.415 1.00 0.00 H new ATOM 0 HD21 LEU A 59 8.431 24.782 -2.806 1.00 0.00 H new ATOM 0 HD22 LEU A 59 8.920 23.741 -4.164 1.00 0.00 H new ATOM 0 HD23 LEU A 59 8.546 23.020 -2.580 1.00 0.00 H new ATOM 644 N LEU A 60 13.368 24.004 -0.656 1.00 0.00 N ATOM 645 CA LEU A 60 13.463 24.336 0.760 1.00 0.00 C ATOM 646 C LEU A 60 12.249 25.132 1.222 1.00 0.00 C ATOM 647 O LEU A 60 11.731 24.912 2.317 1.00 0.00 O ATOM 648 CB LEU A 60 14.752 25.122 1.035 1.00 0.00 C ATOM 649 CG LEU A 60 16.053 24.366 0.740 1.00 0.00 C ATOM 650 CD1 LEU A 60 17.250 25.283 0.952 1.00 0.00 C ATOM 651 CD2 LEU A 60 16.145 23.142 1.640 1.00 0.00 C ATOM 0 H LEU A 60 13.825 24.672 -1.277 1.00 0.00 H new ATOM 0 HA LEU A 60 13.489 23.404 1.325 1.00 0.00 H new ATOM 0 HB2 LEU A 60 14.737 26.034 0.438 1.00 0.00 H new ATOM 0 HB3 LEU A 60 14.757 25.426 2.082 1.00 0.00 H new ATOM 0 HG LEU A 60 16.055 24.038 -0.300 1.00 0.00 H new ATOM 0 HD11 LEU A 60 18.169 24.737 0.740 1.00 0.00 H new ATOM 0 HD12 LEU A 60 17.175 26.140 0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 60 17.264 25.630 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 60 17.070 22.605 1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 60 16.137 23.456 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 60 15.294 22.487 1.452 1.00 0.00 H new ATOM 663 N ASP A 61 11.799 26.057 0.381 1.00 0.00 N ATOM 664 CA ASP A 61 10.624 26.864 0.687 1.00 0.00 C ATOM 665 C ASP A 61 9.342 26.143 0.288 1.00 0.00 C ATOM 666 O ASP A 61 8.671 26.533 -0.667 1.00 0.00 O ATOM 667 CB ASP A 61 10.705 28.220 -0.019 1.00 0.00 C ATOM 668 CG ASP A 61 9.625 29.209 0.394 1.00 0.00 C ATOM 669 OD1 ASP A 61 8.892 28.913 1.309 1.00 0.00 O ATOM 670 OD2 ASP A 61 9.638 30.312 -0.098 1.00 0.00 O ATOM 0 H ASP A 61 12.231 26.266 -0.519 1.00 0.00 H new ATOM 0 HA ASP A 61 10.604 27.027 1.765 1.00 0.00 H new ATOM 0 HB2 ASP A 61 11.681 28.662 0.181 1.00 0.00 H new ATOM 0 HB3 ASP A 61 10.642 28.060 -1.095 1.00 0.00 H new ATOM 675 N ARG A 62 9.007 25.091 1.026 1.00 0.00 N ATOM 676 CA ARG A 62 7.792 24.328 0.766 1.00 0.00 C ATOM 677 C ARG A 62 6.585 24.970 1.437 1.00 0.00 C ATOM 678 O ARG A 62 6.044 25.912 0.927 1.00 0.00 O ATOM 679 CB ARG A 62 7.936 22.866 1.162 1.00 0.00 C ATOM 680 CG ARG A 62 8.929 22.072 0.327 1.00 0.00 C ATOM 681 CD ARG A 62 9.127 20.671 0.778 1.00 0.00 C ATOM 682 NE ARG A 62 9.891 20.536 2.007 1.00 0.00 N ATOM 683 CZ ARG A 62 10.090 19.375 2.661 1.00 0.00 C ATOM 684 NH1 ARG A 62 9.555 18.254 2.230 1.00 0.00 N ATOM 685 NH2 ARG A 62 10.820 19.395 3.763 1.00 0.00 N ATOM 686 OXT ARG A 62 6.174 24.535 2.478 1.00 0.00 O ATOM 0 H ARG A 62 9.561 24.747 1.810 1.00 0.00 H new ATOM 0 HA ARG A 62 7.626 24.348 -0.311 1.00 0.00 H new ATOM 0 HB2 ARG A 62 8.241 22.816 2.207 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.959 22.387 1.091 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.589 22.063 -0.709 1.00 0.00 H new ATOM 0 HG3 ARG A 62 9.890 22.585 0.342 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.151 20.207 0.919 1.00 0.00 H new ATOM 0 HD3 ARG A 62 9.633 20.116 -0.012 1.00 0.00 H new ATOM 0 HE ARG A 62 10.306 21.380 2.402 1.00 0.00 H new ATOM 0 HH11 ARG A 62 8.979 18.254 1.388 1.00 0.00 H new ATOM 0 HH12 ARG A 62 9.716 17.384 2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 62 11.215 20.274 4.097 1.00 0.00 H new ATOM 0 HH22 ARG A 62 10.988 18.532 4.279 1.00 0.00 H new TER 700 ARG A 62