USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 429 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 147:sc= 0.0276 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0289) USER MOD Single : A 5 GLN : amide:sc= -2.97! C(o=-3!,f=-4.7!) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00458 USER MOD Single : A 12 THR OG1 : rot 162:sc= -3.63 USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= -0.219 (180deg=-0.447) USER MOD Single : A 20 HIS :FLIP no HD1:sc= 0 F(o=-0.62,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 23:sc= 0.351 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -79:sc= 0.00105 USER MOD Single : A 38 HIS : no HD1:sc= -2.06! C(o=-2.1!,f=-2.6!) USER MOD Single : A 52 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.3!) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -4.368 -31.385 -16.302 1.00 0.00 N ATOM 2 CA ALA A 1 -4.466 -31.165 -14.836 1.00 0.00 C ATOM 3 C ALA A 1 -3.304 -30.317 -14.331 1.00 0.00 C ATOM 4 O ALA A 1 -2.205 -30.360 -14.884 1.00 0.00 O ATOM 5 CB ALA A 1 -4.502 -32.498 -14.105 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.751 -32.322 -16.539 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.912 -30.652 -16.800 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.371 -31.335 -16.595 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.392 -30.626 -14.635 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.574 -32.323 -13.032 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.367 -33.072 -14.438 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.591 -33.056 -14.321 1.00 0.00 H new ATOM 11 N GLU A 2 -3.555 -29.547 -13.277 1.00 0.00 N ATOM 12 CA GLU A 2 -2.529 -28.688 -12.697 1.00 0.00 C ATOM 13 C GLU A 2 -1.337 -29.511 -12.219 1.00 0.00 C ATOM 14 O GLU A 2 -1.338 -30.739 -12.322 1.00 0.00 O ATOM 15 CB GLU A 2 -3.107 -27.883 -11.532 1.00 0.00 C ATOM 16 CG GLU A 2 -4.392 -27.149 -11.880 1.00 0.00 C ATOM 17 CD GLU A 2 -5.419 -27.212 -10.765 1.00 0.00 C ATOM 18 OE1 GLU A 2 -5.425 -28.214 -10.020 1.00 0.00 O ATOM 19 OE2 GLU A 2 -6.216 -26.259 -10.638 1.00 0.00 O ATOM 0 H GLU A 2 -4.459 -29.500 -12.808 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.187 -28.000 -13.470 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -3.297 -28.555 -10.695 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -2.364 -27.159 -11.197 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.163 -26.106 -12.099 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.818 -27.579 -12.786 1.00 0.00 H new ATOM 26 N VAL A 3 -0.324 -28.830 -11.697 1.00 0.00 N ATOM 27 CA VAL A 3 0.873 -29.500 -11.203 1.00 0.00 C ATOM 28 C VAL A 3 1.789 -28.523 -10.474 1.00 0.00 C ATOM 29 O VAL A 3 1.882 -27.352 -10.844 1.00 0.00 O ATOM 30 CB VAL A 3 1.655 -30.168 -12.352 1.00 0.00 C ATOM 31 CG1 VAL A 3 2.119 -29.130 -13.362 1.00 0.00 C ATOM 32 CG2 VAL A 3 2.836 -30.959 -11.807 1.00 0.00 C ATOM 0 H VAL A 3 -0.307 -27.814 -11.605 1.00 0.00 H new ATOM 0 HA VAL A 3 0.542 -30.269 -10.505 1.00 0.00 H new ATOM 0 HB VAL A 3 0.987 -30.862 -12.863 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.669 -29.623 -14.164 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.253 -28.615 -13.778 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.768 -28.407 -12.868 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.375 -31.423 -12.633 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.505 -30.289 -11.268 1.00 0.00 H new ATOM 0 HG23 VAL A 3 2.474 -31.733 -11.130 1.00 0.00 H new ATOM 42 N LYS A 4 2.460 -29.017 -9.432 1.00 0.00 N ATOM 43 CA LYS A 4 3.381 -28.209 -8.627 1.00 0.00 C ATOM 44 C LYS A 4 2.655 -27.534 -7.466 1.00 0.00 C ATOM 45 O LYS A 4 3.165 -26.584 -6.873 1.00 0.00 O ATOM 46 CB LYS A 4 4.091 -27.153 -9.483 1.00 0.00 C ATOM 47 CG LYS A 4 5.397 -26.660 -8.883 1.00 0.00 C ATOM 48 CD LYS A 4 5.870 -25.380 -9.554 1.00 0.00 C ATOM 49 CE LYS A 4 7.383 -25.242 -9.486 1.00 0.00 C ATOM 50 NZ LYS A 4 8.067 -26.140 -10.458 1.00 0.00 N ATOM 0 H LYS A 4 2.381 -29.986 -9.122 1.00 0.00 H new ATOM 0 HA LYS A 4 4.131 -28.888 -8.221 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.289 -27.571 -10.470 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.423 -26.304 -9.625 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.265 -26.485 -7.815 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.161 -27.431 -8.988 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.549 -25.374 -10.596 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.403 -24.521 -9.072 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.663 -24.208 -9.688 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.724 -25.473 -8.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.074 -25.887 -10.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.975 -27.127 -10.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.630 -26.034 -11.396 1.00 0.00 H new ATOM 64 N GLN A 5 1.461 -28.027 -7.144 1.00 0.00 N ATOM 65 CA GLN A 5 0.673 -27.466 -6.053 1.00 0.00 C ATOM 66 C GLN A 5 -0.570 -28.313 -5.790 1.00 0.00 C ATOM 67 O GLN A 5 -0.618 -29.072 -4.822 1.00 0.00 O ATOM 68 CB GLN A 5 0.272 -26.017 -6.361 1.00 0.00 C ATOM 69 CG GLN A 5 0.088 -25.718 -7.844 1.00 0.00 C ATOM 70 CD GLN A 5 0.614 -24.350 -8.232 1.00 0.00 C ATOM 71 OE1 GLN A 5 -0.083 -23.561 -8.871 1.00 0.00 O ATOM 72 NE2 GLN A 5 1.852 -24.061 -7.847 1.00 0.00 N ATOM 0 H GLN A 5 1.020 -28.812 -7.623 1.00 0.00 H new ATOM 0 HA GLN A 5 1.291 -27.471 -5.155 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.658 -25.791 -5.839 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.034 -25.349 -5.959 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.600 -26.480 -8.431 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.971 -25.781 -8.095 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.394 -24.744 -7.319 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.260 -23.156 -8.079 1.00 0.00 H new ATOM 81 N GLU A 6 -1.571 -28.184 -6.658 1.00 0.00 N ATOM 82 CA GLU A 6 -2.812 -28.944 -6.521 1.00 0.00 C ATOM 83 C GLU A 6 -3.627 -28.471 -5.320 1.00 0.00 C ATOM 84 O GLU A 6 -4.753 -27.995 -5.471 1.00 0.00 O ATOM 85 CB GLU A 6 -2.512 -30.440 -6.389 1.00 0.00 C ATOM 86 CG GLU A 6 -3.531 -31.329 -7.083 1.00 0.00 C ATOM 87 CD GLU A 6 -3.275 -32.804 -6.846 1.00 0.00 C ATOM 88 OE1 GLU A 6 -2.229 -33.306 -7.308 1.00 0.00 O ATOM 89 OE2 GLU A 6 -4.120 -33.457 -6.198 1.00 0.00 O ATOM 0 H GLU A 6 -1.547 -27.560 -7.464 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.402 -28.774 -7.421 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.524 -30.642 -6.803 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.474 -30.702 -5.332 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.530 -31.076 -6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.513 -31.128 -8.154 1.00 0.00 H new ATOM 96 N SER A 7 -3.055 -28.607 -4.128 1.00 0.00 N ATOM 97 CA SER A 7 -3.733 -28.198 -2.903 1.00 0.00 C ATOM 98 C SER A 7 -3.991 -26.698 -2.889 1.00 0.00 C ATOM 99 O SER A 7 -4.928 -26.238 -2.239 1.00 0.00 O ATOM 100 CB SER A 7 -2.901 -28.594 -1.680 1.00 0.00 C ATOM 101 OG SER A 7 -3.733 -28.889 -0.571 1.00 0.00 O ATOM 0 H SER A 7 -2.124 -28.997 -3.984 1.00 0.00 H new ATOM 0 HA SER A 7 -4.695 -28.710 -2.866 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.287 -29.462 -1.919 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.219 -27.783 -1.422 1.00 0.00 H new ATOM 0 HG SER A 7 -3.178 -29.140 0.197 1.00 0.00 H new ATOM 107 N LEU A 8 -3.149 -25.948 -3.608 1.00 0.00 N ATOM 108 CA LEU A 8 -3.254 -24.485 -3.701 1.00 0.00 C ATOM 109 C LEU A 8 -4.154 -23.889 -2.620 1.00 0.00 C ATOM 110 O LEU A 8 -3.660 -23.412 -1.612 1.00 0.00 O ATOM 111 CB LEU A 8 -3.761 -24.063 -5.077 1.00 0.00 C ATOM 112 CG LEU A 8 -3.110 -24.783 -6.261 1.00 0.00 C ATOM 113 CD1 LEU A 8 -4.166 -25.276 -7.239 1.00 0.00 C ATOM 114 CD2 LEU A 8 -2.119 -23.867 -6.962 1.00 0.00 C ATOM 0 H LEU A 8 -2.373 -26.338 -4.144 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.248 -24.096 -3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.837 -24.231 -5.117 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -3.602 -22.991 -5.192 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.569 -25.649 -5.879 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.681 -25.784 -8.072 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.837 -25.969 -6.731 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -4.738 -24.428 -7.615 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -1.666 -24.395 -7.801 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.638 -22.982 -7.329 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.341 -23.567 -6.260 1.00 0.00 H new ATOM 126 N SER A 9 -5.473 -23.927 -2.844 1.00 0.00 N ATOM 127 CA SER A 9 -6.462 -23.395 -1.896 1.00 0.00 C ATOM 128 C SER A 9 -5.859 -22.366 -0.931 1.00 0.00 C ATOM 129 O SER A 9 -5.905 -21.163 -1.189 1.00 0.00 O ATOM 130 CB SER A 9 -7.103 -24.541 -1.108 1.00 0.00 C ATOM 131 OG SER A 9 -7.893 -24.046 -0.040 1.00 0.00 O ATOM 0 H SER A 9 -5.886 -24.327 -3.687 1.00 0.00 H new ATOM 0 HA SER A 9 -7.223 -22.879 -2.482 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.722 -25.143 -1.774 1.00 0.00 H new ATOM 0 HB3 SER A 9 -6.325 -25.197 -0.716 1.00 0.00 H new ATOM 0 HG SER A 9 -8.293 -24.797 0.447 1.00 0.00 H new ATOM 137 N GLY A 10 -5.298 -22.846 0.178 1.00 0.00 N ATOM 138 CA GLY A 10 -4.700 -21.953 1.155 1.00 0.00 C ATOM 139 C GLY A 10 -3.483 -21.225 0.614 1.00 0.00 C ATOM 140 O GLY A 10 -3.155 -20.131 1.074 1.00 0.00 O ATOM 0 H GLY A 10 -5.248 -23.837 0.416 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.443 -21.222 1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.414 -22.525 2.037 1.00 0.00 H new ATOM 144 N ILE A 11 -2.820 -21.826 -0.368 1.00 0.00 N ATOM 145 CA ILE A 11 -1.642 -21.222 -0.973 1.00 0.00 C ATOM 146 C ILE A 11 -2.047 -20.253 -2.072 1.00 0.00 C ATOM 147 O ILE A 11 -1.444 -19.193 -2.236 1.00 0.00 O ATOM 148 CB ILE A 11 -0.700 -22.289 -1.562 1.00 0.00 C ATOM 149 CG1 ILE A 11 -0.452 -23.402 -0.543 1.00 0.00 C ATOM 150 CG2 ILE A 11 0.614 -21.655 -1.994 1.00 0.00 C ATOM 151 CD1 ILE A 11 0.133 -22.907 0.763 1.00 0.00 C ATOM 0 H ILE A 11 -3.079 -22.731 -0.761 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.112 -20.685 -0.186 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.175 -22.727 -2.440 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.393 -23.914 -0.340 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.224 -24.138 -0.978 1.00 0.00 H new ATOM 0 HG21 ILE A 11 1.269 -22.422 -2.408 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.420 -20.896 -2.752 1.00 0.00 H new ATOM 0 HG23 ILE A 11 1.096 -21.193 -1.132 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.282 -23.750 1.438 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.090 -22.421 0.572 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -0.552 -22.193 1.221 1.00 0.00 H new ATOM 163 N THR A 12 -3.084 -20.620 -2.822 1.00 0.00 N ATOM 164 CA THR A 12 -3.575 -19.773 -3.902 1.00 0.00 C ATOM 165 C THR A 12 -4.106 -18.457 -3.345 1.00 0.00 C ATOM 166 O THR A 12 -3.682 -17.378 -3.760 1.00 0.00 O ATOM 167 CB THR A 12 -4.674 -20.491 -4.692 1.00 0.00 C ATOM 168 OG1 THR A 12 -5.030 -21.711 -4.068 1.00 0.00 O ATOM 169 CG2 THR A 12 -4.276 -20.804 -6.119 1.00 0.00 C ATOM 0 H THR A 12 -3.597 -21.493 -2.701 1.00 0.00 H new ATOM 0 HA THR A 12 -2.744 -19.561 -4.575 1.00 0.00 H new ATOM 0 HB THR A 12 -5.515 -19.798 -4.708 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.902 -22.007 -4.403 1.00 0.00 H new ATOM 0 HG21 THR A 12 -5.098 -21.312 -6.623 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.046 -19.877 -6.644 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.397 -21.449 -6.119 1.00 0.00 H new ATOM 177 N GLU A 13 -5.036 -18.555 -2.399 1.00 0.00 N ATOM 178 CA GLU A 13 -5.624 -17.375 -1.778 1.00 0.00 C ATOM 179 C GLU A 13 -4.625 -16.698 -0.846 1.00 0.00 C ATOM 180 O GLU A 13 -4.639 -15.478 -0.686 1.00 0.00 O ATOM 181 CB GLU A 13 -6.886 -17.756 -1.002 1.00 0.00 C ATOM 182 CG GLU A 13 -7.891 -16.623 -0.880 1.00 0.00 C ATOM 183 CD GLU A 13 -9.052 -16.969 0.033 1.00 0.00 C ATOM 184 OE1 GLU A 13 -8.902 -17.894 0.858 1.00 0.00 O ATOM 185 OE2 GLU A 13 -10.110 -16.315 -0.078 1.00 0.00 O ATOM 0 H GLU A 13 -5.398 -19.441 -2.046 1.00 0.00 H new ATOM 0 HA GLU A 13 -5.891 -16.673 -2.568 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -7.364 -18.603 -1.495 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -6.602 -18.088 -0.003 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.387 -15.734 -0.500 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -8.274 -16.374 -1.870 1.00 0.00 H new ATOM 192 N GLY A 14 -3.756 -17.498 -0.236 1.00 0.00 N ATOM 193 CA GLY A 14 -2.760 -16.957 0.669 1.00 0.00 C ATOM 194 C GLY A 14 -1.824 -15.987 -0.022 1.00 0.00 C ATOM 195 O GLY A 14 -1.796 -14.799 0.303 1.00 0.00 O ATOM 0 H GLY A 14 -3.724 -18.511 -0.353 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.259 -16.451 1.495 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.181 -17.774 1.099 1.00 0.00 H new ATOM 199 N GLU A 15 -1.062 -16.492 -0.986 1.00 0.00 N ATOM 200 CA GLU A 15 -0.128 -15.660 -1.732 1.00 0.00 C ATOM 201 C GLU A 15 -0.878 -14.580 -2.500 1.00 0.00 C ATOM 202 O GLU A 15 -0.459 -13.424 -2.538 1.00 0.00 O ATOM 203 CB GLU A 15 0.694 -16.516 -2.699 1.00 0.00 C ATOM 204 CG GLU A 15 1.311 -17.745 -2.050 1.00 0.00 C ATOM 205 CD GLU A 15 2.791 -17.573 -1.768 1.00 0.00 C ATOM 206 OE1 GLU A 15 3.559 -17.368 -2.731 1.00 0.00 O ATOM 207 OE2 GLU A 15 3.181 -17.644 -0.584 1.00 0.00 O ATOM 0 H GLU A 15 -1.073 -17.472 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 15 0.549 -15.182 -1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.055 -16.833 -3.524 1.00 0.00 H new ATOM 0 HB3 GLU A 15 1.488 -15.904 -3.128 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.789 -17.960 -1.117 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.167 -18.607 -2.701 1.00 0.00 H new ATOM 214 N ALA A 16 -1.999 -14.967 -3.102 1.00 0.00 N ATOM 215 CA ALA A 16 -2.820 -14.033 -3.859 1.00 0.00 C ATOM 216 C ALA A 16 -3.299 -12.893 -2.969 1.00 0.00 C ATOM 217 O ALA A 16 -3.390 -11.744 -3.404 1.00 0.00 O ATOM 218 CB ALA A 16 -4.007 -14.758 -4.476 1.00 0.00 C ATOM 0 H ALA A 16 -2.358 -15.921 -3.079 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.213 -13.610 -4.659 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.614 -14.049 -5.040 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.648 -15.540 -5.145 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -4.611 -15.205 -3.686 1.00 0.00 H new ATOM 224 N LYS A 17 -3.602 -13.221 -1.717 1.00 0.00 N ATOM 225 CA LYS A 17 -4.070 -12.232 -0.755 1.00 0.00 C ATOM 226 C LYS A 17 -2.952 -11.263 -0.388 1.00 0.00 C ATOM 227 O LYS A 17 -3.154 -10.049 -0.359 1.00 0.00 O ATOM 228 CB LYS A 17 -4.595 -12.924 0.503 1.00 0.00 C ATOM 229 CG LYS A 17 -5.116 -11.959 1.557 1.00 0.00 C ATOM 230 CD LYS A 17 -5.310 -12.650 2.897 1.00 0.00 C ATOM 231 CE LYS A 17 -6.763 -13.037 3.119 1.00 0.00 C ATOM 232 NZ LYS A 17 -7.330 -13.761 1.948 1.00 0.00 N ATOM 0 H LYS A 17 -3.531 -14.168 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.881 -11.667 -1.215 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -5.395 -13.610 0.223 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.796 -13.526 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.417 -11.131 1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.063 -11.533 1.226 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.684 -13.541 2.942 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.982 -11.989 3.699 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -6.840 -13.665 4.006 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -7.352 -12.140 3.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.252 -14.169 2.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.453 -13.098 1.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.682 -14.523 1.664 1.00 0.00 H new ATOM 246 N GLU A 18 -1.771 -11.807 -0.109 1.00 0.00 N ATOM 247 CA GLU A 18 -0.621 -10.987 0.255 1.00 0.00 C ATOM 248 C GLU A 18 -0.236 -10.056 -0.891 1.00 0.00 C ATOM 249 O GLU A 18 0.010 -8.866 -0.683 1.00 0.00 O ATOM 250 CB GLU A 18 0.568 -11.876 0.625 1.00 0.00 C ATOM 251 CG GLU A 18 0.609 -12.252 2.098 1.00 0.00 C ATOM 252 CD GLU A 18 1.566 -11.385 2.893 1.00 0.00 C ATOM 253 OE1 GLU A 18 2.601 -10.970 2.328 1.00 0.00 O ATOM 254 OE2 GLU A 18 1.282 -11.122 4.080 1.00 0.00 O ATOM 0 H GLU A 18 -1.586 -12.810 -0.128 1.00 0.00 H new ATOM 0 HA GLU A 18 -0.895 -10.381 1.118 1.00 0.00 H new ATOM 0 HB2 GLU A 18 0.531 -12.786 0.027 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.492 -11.360 0.364 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.392 -12.164 2.520 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.905 -13.297 2.195 1.00 0.00 H new ATOM 261 N PHE A 19 -0.188 -10.605 -2.101 1.00 0.00 N ATOM 262 CA PHE A 19 0.165 -9.826 -3.282 1.00 0.00 C ATOM 263 C PHE A 19 -0.826 -8.688 -3.492 1.00 0.00 C ATOM 264 O PHE A 19 -0.445 -7.517 -3.511 1.00 0.00 O ATOM 265 CB PHE A 19 0.199 -10.725 -4.519 1.00 0.00 C ATOM 266 CG PHE A 19 0.661 -10.019 -5.762 1.00 0.00 C ATOM 267 CD1 PHE A 19 2.009 -9.783 -5.979 1.00 0.00 C ATOM 268 CD2 PHE A 19 -0.252 -9.591 -6.713 1.00 0.00 C ATOM 269 CE1 PHE A 19 2.438 -9.134 -7.121 1.00 0.00 C ATOM 270 CE2 PHE A 19 0.172 -8.941 -7.856 1.00 0.00 C ATOM 271 CZ PHE A 19 1.518 -8.712 -8.061 1.00 0.00 C ATOM 0 H PHE A 19 -0.389 -11.587 -2.289 1.00 0.00 H new ATOM 0 HA PHE A 19 1.156 -9.399 -3.126 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.858 -11.571 -4.325 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.798 -11.131 -4.691 1.00 0.00 H new ATOM 0 HD1 PHE A 19 2.733 -10.110 -5.247 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -1.306 -9.768 -6.559 1.00 0.00 H new ATOM 0 HE1 PHE A 19 3.492 -8.957 -7.278 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.550 -8.612 -8.589 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.851 -8.204 -8.954 1.00 0.00 H new ATOM 281 N HIS A 20 -2.100 -9.035 -3.642 1.00 0.00 N ATOM 282 CA HIS A 20 -3.142 -8.036 -3.844 1.00 0.00 C ATOM 283 C HIS A 20 -3.200 -7.083 -2.650 1.00 0.00 C ATOM 284 O HIS A 20 -3.504 -5.899 -2.800 1.00 0.00 O ATOM 285 CB HIS A 20 -4.499 -8.724 -4.073 1.00 0.00 C ATOM 286 CG HIS A 20 -5.539 -8.418 -3.035 1.00 0.00 C ATOM 287 ND1 HIS A 20 -5.739 -8.935 -1.799 1.00 0.00 N flip ATOM 288 CD2 HIS A 20 -6.531 -7.477 -3.219 1.00 0.00 C flip ATOM 289 CE1 HIS A 20 -6.834 -8.303 -1.266 1.00 0.00 C flip ATOM 290 NE2 HIS A 20 -7.294 -7.428 -2.141 1.00 0.00 N flip ATOM 0 H HIS A 20 -2.435 -9.998 -3.628 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.906 -7.449 -4.732 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -4.881 -8.427 -5.050 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.344 -9.802 -4.106 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.663 -6.875 -4.106 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -7.252 -8.491 -0.288 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -8.101 -6.818 -2.008 1.00 0.00 H new ATOM 299 N LYS A 21 -2.900 -7.613 -1.467 1.00 0.00 N ATOM 300 CA LYS A 21 -2.911 -6.816 -0.247 1.00 0.00 C ATOM 301 C LYS A 21 -1.940 -5.647 -0.361 1.00 0.00 C ATOM 302 O LYS A 21 -2.352 -4.505 -0.561 1.00 0.00 O ATOM 303 CB LYS A 21 -2.546 -7.683 0.960 1.00 0.00 C ATOM 304 CG LYS A 21 -3.751 -8.293 1.656 1.00 0.00 C ATOM 305 CD LYS A 21 -4.180 -7.466 2.858 1.00 0.00 C ATOM 306 CE LYS A 21 -5.678 -7.562 3.096 1.00 0.00 C ATOM 307 NZ LYS A 21 -6.009 -8.552 4.157 1.00 0.00 N ATOM 0 H LYS A 21 -2.646 -8.591 -1.329 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.917 -6.421 -0.107 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.881 -8.483 0.635 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.990 -7.078 1.677 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.579 -8.369 0.951 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.512 -9.307 1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.647 -7.809 3.745 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.902 -6.424 2.702 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.064 -6.583 3.380 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.176 -7.844 2.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.040 -8.588 4.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.663 -9.492 3.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.555 -8.270 5.049 1.00 0.00 H new ATOM 321 N ILE A 22 -0.648 -5.937 -0.234 1.00 0.00 N ATOM 322 CA ILE A 22 0.377 -4.906 -0.325 1.00 0.00 C ATOM 323 C ILE A 22 0.247 -4.104 -1.617 1.00 0.00 C ATOM 324 O ILE A 22 0.676 -2.950 -1.684 1.00 0.00 O ATOM 325 CB ILE A 22 1.792 -5.512 -0.230 1.00 0.00 C ATOM 326 CG1 ILE A 22 2.782 -4.456 0.253 1.00 0.00 C ATOM 327 CG2 ILE A 22 2.234 -6.100 -1.566 1.00 0.00 C ATOM 328 CD1 ILE A 22 2.440 -3.910 1.619 1.00 0.00 C ATOM 0 H ILE A 22 -0.288 -6.877 -0.068 1.00 0.00 H new ATOM 0 HA ILE A 22 0.227 -4.234 0.520 1.00 0.00 H new ATOM 0 HB ILE A 22 1.767 -6.327 0.494 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.782 -4.889 0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.809 -3.636 -0.464 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.235 -6.519 -1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.540 -6.886 -1.865 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.243 -5.316 -2.323 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.180 -3.164 1.908 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.452 -3.450 1.590 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.441 -4.722 2.346 1.00 0.00 H new ATOM 340 N PHE A 23 -0.359 -4.709 -2.635 1.00 0.00 N ATOM 341 CA PHE A 23 -0.550 -4.032 -3.906 1.00 0.00 C ATOM 342 C PHE A 23 -1.417 -2.805 -3.695 1.00 0.00 C ATOM 343 O PHE A 23 -0.962 -1.672 -3.843 1.00 0.00 O ATOM 344 CB PHE A 23 -1.200 -4.971 -4.924 1.00 0.00 C ATOM 345 CG PHE A 23 -1.363 -4.360 -6.286 1.00 0.00 C ATOM 346 CD1 PHE A 23 -0.253 -4.003 -7.036 1.00 0.00 C ATOM 347 CD2 PHE A 23 -2.624 -4.142 -6.817 1.00 0.00 C ATOM 348 CE1 PHE A 23 -0.399 -3.442 -8.291 1.00 0.00 C ATOM 349 CE2 PHE A 23 -2.776 -3.582 -8.071 1.00 0.00 C ATOM 350 CZ PHE A 23 -1.662 -3.231 -8.808 1.00 0.00 C ATOM 0 H PHE A 23 -0.723 -5.661 -2.602 1.00 0.00 H new ATOM 0 HA PHE A 23 0.421 -3.728 -4.297 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.596 -5.874 -5.010 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.178 -5.276 -4.552 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.737 -4.165 -6.635 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.498 -4.413 -6.244 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.473 -3.169 -8.866 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.765 -3.419 -8.474 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.779 -2.792 -9.788 1.00 0.00 H new ATOM 360 N THR A 24 -2.666 -3.043 -3.320 1.00 0.00 N ATOM 361 CA THR A 24 -3.598 -1.964 -3.058 1.00 0.00 C ATOM 362 C THR A 24 -3.083 -1.077 -1.938 1.00 0.00 C ATOM 363 O THR A 24 -3.238 0.136 -1.979 1.00 0.00 O ATOM 364 CB THR A 24 -4.964 -2.527 -2.697 1.00 0.00 C ATOM 365 OG1 THR A 24 -4.837 -3.678 -1.881 1.00 0.00 O ATOM 366 CG2 THR A 24 -5.768 -2.908 -3.911 1.00 0.00 C ATOM 0 H THR A 24 -3.055 -3.977 -3.191 1.00 0.00 H new ATOM 0 HA THR A 24 -3.693 -1.361 -3.961 1.00 0.00 H new ATOM 0 HB THR A 24 -5.483 -1.732 -2.162 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.969 -3.663 -1.427 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.734 -3.304 -3.598 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.922 -2.029 -4.536 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.231 -3.668 -4.479 1.00 0.00 H new ATOM 374 N SER A 25 -2.459 -1.690 -0.938 1.00 0.00 N ATOM 375 CA SER A 25 -1.917 -0.942 0.187 1.00 0.00 C ATOM 376 C SER A 25 -1.054 0.213 -0.310 1.00 0.00 C ATOM 377 O SER A 25 -1.457 1.374 -0.245 1.00 0.00 O ATOM 378 CB SER A 25 -1.093 -1.863 1.092 1.00 0.00 C ATOM 379 OG SER A 25 -1.503 -1.750 2.444 1.00 0.00 O ATOM 0 H SER A 25 -2.317 -2.699 -0.885 1.00 0.00 H new ATOM 0 HA SER A 25 -2.748 -0.536 0.764 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.202 -2.896 0.761 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.036 -1.611 1.007 1.00 0.00 H new ATOM 0 HG SER A 25 -0.963 -2.349 3.001 1.00 0.00 H new ATOM 385 N SER A 26 0.130 -0.116 -0.813 1.00 0.00 N ATOM 386 CA SER A 26 1.047 0.895 -1.328 1.00 0.00 C ATOM 387 C SER A 26 0.396 1.730 -2.433 1.00 0.00 C ATOM 388 O SER A 26 0.740 2.896 -2.623 1.00 0.00 O ATOM 389 CB SER A 26 2.319 0.233 -1.859 1.00 0.00 C ATOM 390 OG SER A 26 2.096 -0.361 -3.126 1.00 0.00 O ATOM 0 H SER A 26 0.478 -1.073 -0.875 1.00 0.00 H new ATOM 0 HA SER A 26 1.302 1.562 -0.505 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.113 0.975 -1.937 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.659 -0.525 -1.154 1.00 0.00 H new ATOM 0 HG SER A 26 1.648 -1.224 -3.008 1.00 0.00 H new ATOM 396 N ILE A 27 -0.535 1.125 -3.167 1.00 0.00 N ATOM 397 CA ILE A 27 -1.219 1.813 -4.262 1.00 0.00 C ATOM 398 C ILE A 27 -2.067 2.983 -3.752 1.00 0.00 C ATOM 399 O ILE A 27 -1.797 4.140 -4.077 1.00 0.00 O ATOM 400 CB ILE A 27 -2.094 0.827 -5.080 1.00 0.00 C ATOM 401 CG1 ILE A 27 -1.321 0.323 -6.303 1.00 0.00 C ATOM 402 CG2 ILE A 27 -3.407 1.469 -5.522 1.00 0.00 C ATOM 403 CD1 ILE A 27 0.017 -0.302 -5.971 1.00 0.00 C ATOM 0 H ILE A 27 -0.834 0.160 -3.024 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.449 2.219 -4.918 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.336 -0.015 -4.431 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.932 -0.410 -6.830 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.161 1.156 -6.988 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -3.991 0.747 -6.092 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.973 1.782 -4.644 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -3.195 2.338 -6.146 1.00 0.00 H new ATOM 0 HD11 ILE A 27 0.502 -0.633 -6.889 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.648 0.433 -5.472 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -0.134 -1.157 -5.312 1.00 0.00 H new ATOM 415 N LEU A 28 -3.096 2.679 -2.967 1.00 0.00 N ATOM 416 CA LEU A 28 -3.980 3.711 -2.436 1.00 0.00 C ATOM 417 C LEU A 28 -3.202 4.723 -1.604 1.00 0.00 C ATOM 418 O LEU A 28 -3.524 5.908 -1.598 1.00 0.00 O ATOM 419 CB LEU A 28 -5.087 3.082 -1.589 1.00 0.00 C ATOM 420 CG LEU A 28 -4.600 2.107 -0.517 1.00 0.00 C ATOM 421 CD1 LEU A 28 -4.666 2.748 0.858 1.00 0.00 C ATOM 422 CD2 LEU A 28 -5.416 0.823 -0.553 1.00 0.00 C ATOM 0 H LEU A 28 -3.338 1.729 -2.685 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.431 4.233 -3.280 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.652 3.879 -1.105 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.777 2.558 -2.250 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.560 1.857 -0.726 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.315 2.038 1.607 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.035 3.636 0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.695 3.030 1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.055 0.141 0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.466 1.054 -0.371 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.312 0.353 -1.531 1.00 0.00 H new ATOM 434 N VAL A 29 -2.172 4.253 -0.910 1.00 0.00 N ATOM 435 CA VAL A 29 -1.345 5.093 -0.096 1.00 0.00 C ATOM 436 C VAL A 29 -0.529 6.040 -0.974 1.00 0.00 C ATOM 437 O VAL A 29 -0.419 7.225 -0.682 1.00 0.00 O ATOM 438 CB VAL A 29 -0.429 4.197 0.752 1.00 0.00 C ATOM 439 CG1 VAL A 29 1.032 4.502 0.518 1.00 0.00 C ATOM 440 CG2 VAL A 29 -0.799 4.306 2.212 1.00 0.00 C ATOM 0 H VAL A 29 -1.897 3.271 -0.906 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.961 5.705 0.563 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.581 3.164 0.439 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.644 3.846 1.137 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.274 4.340 -0.532 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.233 5.541 0.780 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.143 3.666 2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -0.689 5.340 2.539 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -1.833 3.990 2.350 1.00 0.00 H new ATOM 450 N PHE A 30 0.022 5.500 -2.059 1.00 0.00 N ATOM 451 CA PHE A 30 0.813 6.288 -3.001 1.00 0.00 C ATOM 452 C PHE A 30 -0.047 7.382 -3.628 1.00 0.00 C ATOM 453 O PHE A 30 0.417 8.493 -3.897 1.00 0.00 O ATOM 454 CB PHE A 30 1.374 5.376 -4.094 1.00 0.00 C ATOM 455 CG PHE A 30 2.403 6.041 -4.963 1.00 0.00 C ATOM 456 CD1 PHE A 30 2.032 7.007 -5.885 1.00 0.00 C ATOM 457 CD2 PHE A 30 3.742 5.699 -4.859 1.00 0.00 C ATOM 458 CE1 PHE A 30 2.976 7.620 -6.686 1.00 0.00 C ATOM 459 CE2 PHE A 30 4.691 6.307 -5.658 1.00 0.00 C ATOM 460 CZ PHE A 30 4.308 7.270 -6.573 1.00 0.00 C ATOM 0 H PHE A 30 -0.066 4.515 -2.308 1.00 0.00 H new ATOM 0 HA PHE A 30 1.638 6.756 -2.464 1.00 0.00 H new ATOM 0 HB2 PHE A 30 1.818 4.496 -3.629 1.00 0.00 H new ATOM 0 HB3 PHE A 30 0.553 5.026 -4.720 1.00 0.00 H new ATOM 0 HD1 PHE A 30 0.992 7.284 -5.978 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.047 4.948 -4.145 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.673 8.372 -7.400 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.731 6.030 -5.568 1.00 0.00 H new ATOM 0 HZ PHE A 30 5.048 7.748 -7.198 1.00 0.00 H new ATOM 470 N PHE A 31 -1.313 7.050 -3.834 1.00 0.00 N ATOM 471 CA PHE A 31 -2.283 7.975 -4.403 1.00 0.00 C ATOM 472 C PHE A 31 -3.005 8.712 -3.283 1.00 0.00 C ATOM 473 O PHE A 31 -3.633 9.747 -3.504 1.00 0.00 O ATOM 474 CB PHE A 31 -3.292 7.225 -5.275 1.00 0.00 C ATOM 475 CG PHE A 31 -3.823 8.043 -6.417 1.00 0.00 C ATOM 476 CD1 PHE A 31 -3.007 8.370 -7.488 1.00 0.00 C ATOM 477 CD2 PHE A 31 -5.136 8.484 -6.420 1.00 0.00 C ATOM 478 CE1 PHE A 31 -3.493 9.123 -8.542 1.00 0.00 C ATOM 479 CE2 PHE A 31 -5.627 9.236 -7.470 1.00 0.00 C ATOM 480 CZ PHE A 31 -4.804 9.557 -8.532 1.00 0.00 C ATOM 0 H PHE A 31 -1.697 6.132 -3.611 1.00 0.00 H new ATOM 0 HA PHE A 31 -1.757 8.696 -5.029 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -2.820 6.326 -5.671 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -4.126 6.899 -4.653 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.981 8.034 -7.500 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -5.784 8.237 -5.592 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -2.848 9.371 -9.372 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.653 9.572 -7.460 1.00 0.00 H new ATOM 0 HZ PHE A 31 -5.185 10.146 -9.353 1.00 0.00 H new ATOM 490 N GLY A 32 -2.865 8.187 -2.069 1.00 0.00 N ATOM 491 CA GLY A 32 -3.457 8.813 -0.915 1.00 0.00 C ATOM 492 C GLY A 32 -2.634 10.018 -0.558 1.00 0.00 C ATOM 493 O GLY A 32 -3.150 11.091 -0.249 1.00 0.00 O ATOM 0 H GLY A 32 -2.346 7.332 -1.870 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -4.486 9.105 -1.127 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.490 8.114 -0.079 1.00 0.00 H new ATOM 497 N VAL A 33 -1.328 9.821 -0.666 1.00 0.00 N ATOM 498 CA VAL A 33 -0.356 10.862 -0.426 1.00 0.00 C ATOM 499 C VAL A 33 -0.347 11.825 -1.600 1.00 0.00 C ATOM 500 O VAL A 33 -0.634 13.000 -1.456 1.00 0.00 O ATOM 501 CB VAL A 33 1.060 10.291 -0.243 1.00 0.00 C ATOM 502 CG1 VAL A 33 1.287 9.879 1.198 1.00 0.00 C ATOM 503 CG2 VAL A 33 1.326 9.131 -1.183 1.00 0.00 C ATOM 0 H VAL A 33 -0.916 8.925 -0.925 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.640 11.375 0.493 1.00 0.00 H new ATOM 0 HB VAL A 33 1.767 11.081 -0.495 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.294 9.477 1.307 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.170 10.747 1.847 1.00 0.00 H new ATOM 0 HG13 VAL A 33 0.560 9.116 1.477 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.337 8.756 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.608 8.334 -0.989 1.00 0.00 H new ATOM 0 HG23 VAL A 33 1.224 9.468 -2.215 1.00 0.00 H new ATOM 513 N ALA A 34 -0.041 11.315 -2.783 1.00 0.00 N ATOM 514 CA ALA A 34 -0.030 12.154 -3.973 1.00 0.00 C ATOM 515 C ALA A 34 -1.261 13.055 -3.973 1.00 0.00 C ATOM 516 O ALA A 34 -1.169 14.259 -4.208 1.00 0.00 O ATOM 517 CB ALA A 34 0.003 11.289 -5.225 1.00 0.00 C ATOM 0 H ALA A 34 0.200 10.337 -2.945 1.00 0.00 H new ATOM 0 HA ALA A 34 0.864 12.778 -3.967 1.00 0.00 H new ATOM 0 HB1 ALA A 34 0.011 11.928 -6.108 1.00 0.00 H new ATOM 0 HB2 ALA A 34 0.900 10.670 -5.216 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -0.879 10.649 -5.248 1.00 0.00 H new ATOM 523 N ALA A 35 -2.407 12.458 -3.663 1.00 0.00 N ATOM 524 CA ALA A 35 -3.663 13.189 -3.589 1.00 0.00 C ATOM 525 C ALA A 35 -3.637 14.218 -2.459 1.00 0.00 C ATOM 526 O ALA A 35 -3.562 15.422 -2.703 1.00 0.00 O ATOM 527 CB ALA A 35 -4.817 12.217 -3.395 1.00 0.00 C ATOM 0 H ALA A 35 -2.490 11.462 -3.458 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.803 13.727 -4.527 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -5.754 12.771 -3.340 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.854 11.524 -4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -4.671 11.659 -2.470 1.00 0.00 H new ATOM 533 N PHE A 36 -3.702 13.732 -1.220 1.00 0.00 N ATOM 534 CA PHE A 36 -3.690 14.605 -0.047 1.00 0.00 C ATOM 535 C PHE A 36 -2.364 15.352 0.077 1.00 0.00 C ATOM 536 O PHE A 36 -2.339 16.580 0.151 1.00 0.00 O ATOM 537 CB PHE A 36 -3.947 13.791 1.223 1.00 0.00 C ATOM 538 CG PHE A 36 -5.398 13.710 1.600 1.00 0.00 C ATOM 539 CD1 PHE A 36 -6.338 13.242 0.695 1.00 0.00 C ATOM 540 CD2 PHE A 36 -5.824 14.099 2.860 1.00 0.00 C ATOM 541 CE1 PHE A 36 -7.674 13.165 1.038 1.00 0.00 C ATOM 542 CE2 PHE A 36 -7.158 14.025 3.210 1.00 0.00 C ATOM 543 CZ PHE A 36 -8.085 13.557 2.297 1.00 0.00 C ATOM 0 H PHE A 36 -3.764 12.737 -1.003 1.00 0.00 H new ATOM 0 HA PHE A 36 -4.485 15.340 -0.172 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -3.560 12.782 1.083 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -3.390 14.235 2.048 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.022 12.934 -0.291 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -5.104 14.465 3.577 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -8.396 12.799 0.323 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -7.477 14.332 4.195 1.00 0.00 H new ATOM 0 HZ PHE A 36 -9.129 13.498 2.568 1.00 0.00 H new ATOM 553 N ALA A 37 -1.264 14.603 0.099 1.00 0.00 N ATOM 554 CA ALA A 37 0.069 15.190 0.215 1.00 0.00 C ATOM 555 C ALA A 37 0.249 16.380 -0.732 1.00 0.00 C ATOM 556 O ALA A 37 0.723 17.438 -0.315 1.00 0.00 O ATOM 557 CB ALA A 37 1.132 14.133 -0.060 1.00 0.00 C ATOM 0 H ALA A 37 -1.270 13.585 0.038 1.00 0.00 H new ATOM 0 HA ALA A 37 0.182 15.559 1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.122 14.581 0.029 1.00 0.00 H new ATOM 0 HB2 ALA A 37 1.034 13.322 0.662 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.001 13.739 -1.068 1.00 0.00 H new ATOM 563 N HIS A 38 -0.132 16.216 -2.000 1.00 0.00 N ATOM 564 CA HIS A 38 0.004 17.307 -2.963 1.00 0.00 C ATOM 565 C HIS A 38 -0.998 18.418 -2.665 1.00 0.00 C ATOM 566 O HIS A 38 -0.714 19.597 -2.875 1.00 0.00 O ATOM 567 CB HIS A 38 -0.188 16.807 -4.396 1.00 0.00 C ATOM 568 CG HIS A 38 0.877 15.854 -4.845 1.00 0.00 C ATOM 569 ND1 HIS A 38 0.742 15.041 -5.951 1.00 0.00 N ATOM 570 CD2 HIS A 38 2.101 15.588 -4.331 1.00 0.00 C ATOM 571 CE1 HIS A 38 1.836 14.315 -6.097 1.00 0.00 C ATOM 572 NE2 HIS A 38 2.677 14.628 -5.128 1.00 0.00 N ATOM 0 H HIS A 38 -0.529 15.356 -2.378 1.00 0.00 H new ATOM 0 HA HIS A 38 1.014 17.705 -2.868 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -1.159 16.318 -4.474 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -0.207 17.662 -5.071 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.542 16.045 -3.458 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.013 13.589 -6.877 1.00 0.00 H new ATOM 0 HE2 HIS A 38 3.603 14.223 -4.993 1.00 0.00 H new ATOM 581 N LEU A 39 -2.170 18.034 -2.167 1.00 0.00 N ATOM 582 CA LEU A 39 -3.209 19.001 -1.834 1.00 0.00 C ATOM 583 C LEU A 39 -2.794 19.849 -0.635 1.00 0.00 C ATOM 584 O LEU A 39 -3.208 21.000 -0.502 1.00 0.00 O ATOM 585 CB LEU A 39 -4.527 18.283 -1.533 1.00 0.00 C ATOM 586 CG LEU A 39 -5.774 18.957 -2.105 1.00 0.00 C ATOM 587 CD1 LEU A 39 -5.801 18.831 -3.620 1.00 0.00 C ATOM 588 CD2 LEU A 39 -7.031 18.354 -1.495 1.00 0.00 C ATOM 0 H LEU A 39 -2.423 17.063 -1.986 1.00 0.00 H new ATOM 0 HA LEU A 39 -3.350 19.658 -2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -4.468 17.268 -1.926 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -4.640 18.201 -0.452 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.742 20.016 -1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -6.696 19.317 -4.010 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.916 19.309 -4.041 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.810 17.777 -3.897 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.910 18.845 -1.913 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.069 17.288 -1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -7.015 18.496 -0.414 1.00 0.00 H new ATOM 600 N LEU A 40 -1.971 19.271 0.236 1.00 0.00 N ATOM 601 CA LEU A 40 -1.499 19.971 1.424 1.00 0.00 C ATOM 602 C LEU A 40 -0.339 20.901 1.085 1.00 0.00 C ATOM 603 O LEU A 40 -0.305 22.052 1.522 1.00 0.00 O ATOM 604 CB LEU A 40 -1.067 18.968 2.495 1.00 0.00 C ATOM 605 CG LEU A 40 -2.190 18.468 3.406 1.00 0.00 C ATOM 606 CD1 LEU A 40 -3.140 17.566 2.635 1.00 0.00 C ATOM 607 CD2 LEU A 40 -1.613 17.736 4.609 1.00 0.00 C ATOM 0 H LEU A 40 -1.618 18.319 0.140 1.00 0.00 H new ATOM 0 HA LEU A 40 -2.322 20.573 1.810 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -0.609 18.109 2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -0.297 19.429 3.113 1.00 0.00 H new ATOM 0 HG LEU A 40 -2.753 19.330 3.766 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -3.932 17.220 3.299 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -3.578 18.122 1.806 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.592 16.708 2.246 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -2.425 17.387 5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -1.027 16.883 4.269 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -0.973 18.413 5.175 1.00 0.00 H new ATOM 619 N VAL A 41 0.610 20.398 0.302 1.00 0.00 N ATOM 620 CA VAL A 41 1.770 21.191 -0.092 1.00 0.00 C ATOM 621 C VAL A 41 1.365 22.325 -1.030 1.00 0.00 C ATOM 622 O VAL A 41 2.005 23.376 -1.060 1.00 0.00 O ATOM 623 CB VAL A 41 2.839 20.323 -0.782 1.00 0.00 C ATOM 624 CG1 VAL A 41 3.370 19.267 0.175 1.00 0.00 C ATOM 625 CG2 VAL A 41 2.276 19.679 -2.040 1.00 0.00 C ATOM 0 H VAL A 41 0.599 19.449 -0.071 1.00 0.00 H new ATOM 0 HA VAL A 41 2.192 21.610 0.821 1.00 0.00 H new ATOM 0 HB VAL A 41 3.669 20.967 -1.073 1.00 0.00 H new ATOM 0 HG11 VAL A 41 4.124 18.664 -0.331 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.816 19.753 1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.551 18.626 0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 41 3.046 19.070 -2.513 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.426 19.049 -1.777 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.952 20.456 -2.732 1.00 0.00 H new ATOM 635 N TRP A 42 0.298 22.104 -1.792 1.00 0.00 N ATOM 636 CA TRP A 42 -0.193 23.109 -2.728 1.00 0.00 C ATOM 637 C TRP A 42 -0.664 24.359 -1.990 1.00 0.00 C ATOM 638 O TRP A 42 -0.637 25.461 -2.538 1.00 0.00 O ATOM 639 CB TRP A 42 -1.337 22.537 -3.568 1.00 0.00 C ATOM 640 CG TRP A 42 -1.673 23.374 -4.764 1.00 0.00 C ATOM 641 CD1 TRP A 42 -0.852 24.255 -5.407 1.00 0.00 C ATOM 642 CD2 TRP A 42 -2.925 23.409 -5.461 1.00 0.00 C ATOM 643 NE1 TRP A 42 -1.515 24.836 -6.461 1.00 0.00 N ATOM 644 CE2 TRP A 42 -2.790 24.333 -6.515 1.00 0.00 C ATOM 645 CE3 TRP A 42 -4.145 22.750 -5.297 1.00 0.00 C ATOM 646 CZ2 TRP A 42 -3.828 24.612 -7.399 1.00 0.00 C ATOM 647 CZ3 TRP A 42 -5.176 23.028 -6.174 1.00 0.00 C ATOM 648 CH2 TRP A 42 -5.012 23.951 -7.214 1.00 0.00 C ATOM 0 H TRP A 42 -0.242 21.239 -1.780 1.00 0.00 H new ATOM 0 HA TRP A 42 0.629 23.388 -3.387 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -1.068 21.534 -3.900 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -2.224 22.439 -2.942 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.170 24.465 -5.128 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -1.123 25.528 -7.099 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -4.280 22.035 -4.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -3.704 25.324 -8.202 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -6.124 22.525 -6.055 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -5.837 24.145 -7.884 1.00 0.00 H new ATOM 659 N ILE A 43 -1.092 24.181 -0.744 1.00 0.00 N ATOM 660 CA ILE A 43 -1.566 25.295 0.068 1.00 0.00 C ATOM 661 C ILE A 43 -0.759 25.416 1.356 1.00 0.00 C ATOM 662 O ILE A 43 -1.278 25.836 2.390 1.00 0.00 O ATOM 663 CB ILE A 43 -3.060 25.146 0.421 1.00 0.00 C ATOM 664 CG1 ILE A 43 -3.340 23.761 1.010 1.00 0.00 C ATOM 665 CG2 ILE A 43 -3.921 25.387 -0.810 1.00 0.00 C ATOM 666 CD1 ILE A 43 -2.872 23.606 2.440 1.00 0.00 C ATOM 0 H ILE A 43 -1.120 23.276 -0.275 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.434 26.198 -0.529 1.00 0.00 H new ATOM 0 HB ILE A 43 -3.313 25.894 1.173 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -4.411 23.565 0.964 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -2.851 23.007 0.393 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.973 25.278 -0.545 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.744 26.394 -1.186 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -3.664 24.661 -1.581 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -3.103 22.600 2.792 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -1.795 23.769 2.490 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -3.380 24.336 3.070 1.00 0.00 H new ATOM 678 N TRP A 44 0.516 25.047 1.282 1.00 0.00 N ATOM 679 CA TRP A 44 1.401 25.112 2.439 1.00 0.00 C ATOM 680 C TRP A 44 2.850 24.877 2.025 1.00 0.00 C ATOM 681 O TRP A 44 3.551 24.055 2.616 1.00 0.00 O ATOM 682 CB TRP A 44 0.980 24.081 3.489 1.00 0.00 C ATOM 683 CG TRP A 44 1.364 24.465 4.885 1.00 0.00 C ATOM 684 CD1 TRP A 44 2.242 23.814 5.702 1.00 0.00 C ATOM 685 CD2 TRP A 44 0.880 25.589 5.630 1.00 0.00 C ATOM 686 NE1 TRP A 44 2.335 24.464 6.909 1.00 0.00 N ATOM 687 CE2 TRP A 44 1.508 25.556 6.890 1.00 0.00 C ATOM 688 CE3 TRP A 44 -0.023 26.619 5.354 1.00 0.00 C ATOM 689 CZ2 TRP A 44 1.261 26.514 7.870 1.00 0.00 C ATOM 690 CZ3 TRP A 44 -0.267 27.570 6.328 1.00 0.00 C ATOM 691 CH2 TRP A 44 0.373 27.512 7.571 1.00 0.00 C ATOM 0 H TRP A 44 0.959 24.700 0.432 1.00 0.00 H new ATOM 0 HA TRP A 44 1.323 26.109 2.872 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.100 23.945 3.441 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.433 23.120 3.246 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.785 22.918 5.438 1.00 0.00 H new ATOM 0 HE1 TRP A 44 2.924 24.180 7.692 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -0.521 26.671 4.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 1.752 26.471 8.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -0.963 28.371 6.126 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.162 28.271 8.310 1.00 0.00 H new ATOM 702 N ARG A 45 3.290 25.604 1.003 1.00 0.00 N ATOM 703 CA ARG A 45 4.655 25.478 0.504 1.00 0.00 C ATOM 704 C ARG A 45 4.909 24.071 -0.038 1.00 0.00 C ATOM 705 O ARG A 45 4.355 23.096 0.468 1.00 0.00 O ATOM 706 CB ARG A 45 5.660 25.801 1.611 1.00 0.00 C ATOM 707 CG ARG A 45 6.051 27.268 1.668 1.00 0.00 C ATOM 708 CD ARG A 45 7.202 27.576 0.725 1.00 0.00 C ATOM 709 NE ARG A 45 8.489 27.584 1.416 1.00 0.00 N ATOM 710 CZ ARG A 45 8.828 28.478 2.342 1.00 0.00 C ATOM 711 NH1 ARG A 45 7.977 29.437 2.691 1.00 0.00 N ATOM 712 NH2 ARG A 45 10.019 28.414 2.921 1.00 0.00 N ATOM 0 H ARG A 45 2.721 26.287 0.504 1.00 0.00 H new ATOM 0 HA ARG A 45 4.784 26.191 -0.310 1.00 0.00 H new ATOM 0 HB2 ARG A 45 5.236 25.509 2.572 1.00 0.00 H new ATOM 0 HB3 ARG A 45 6.557 25.200 1.463 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.191 27.885 1.407 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.334 27.530 2.687 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.224 26.835 -0.074 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.037 28.546 0.256 1.00 0.00 H new ATOM 0 HE ARG A 45 9.168 26.862 1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.059 29.490 2.249 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.241 30.120 3.401 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.676 27.680 2.657 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.279 29.099 3.631 1.00 0.00 H new ATOM 726 N PRO A 46 5.750 23.948 -1.082 1.00 0.00 N ATOM 727 CA PRO A 46 6.071 22.653 -1.691 1.00 0.00 C ATOM 728 C PRO A 46 6.951 21.790 -0.790 1.00 0.00 C ATOM 729 O PRO A 46 7.730 22.307 0.012 1.00 0.00 O ATOM 730 CB PRO A 46 6.829 23.023 -2.977 1.00 0.00 C ATOM 731 CG PRO A 46 6.665 24.499 -3.137 1.00 0.00 C ATOM 732 CD PRO A 46 6.450 25.048 -1.756 1.00 0.00 C ATOM 0 HA PRO A 46 5.172 22.063 -1.870 1.00 0.00 H new ATOM 0 HB2 PRO A 46 7.882 22.753 -2.901 1.00 0.00 H new ATOM 0 HB3 PRO A 46 6.424 22.489 -3.837 1.00 0.00 H new ATOM 0 HG2 PRO A 46 7.548 24.941 -3.599 1.00 0.00 H new ATOM 0 HG3 PRO A 46 5.818 24.729 -3.784 1.00 0.00 H new ATOM 0 HD2 PRO A 46 7.392 25.291 -1.265 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.854 25.960 -1.770 1.00 0.00 H new ATOM 740 N TRP A 47 6.826 20.475 -0.935 1.00 0.00 N ATOM 741 CA TRP A 47 7.614 19.536 -0.143 1.00 0.00 C ATOM 742 C TRP A 47 7.417 19.771 1.352 1.00 0.00 C ATOM 743 O TRP A 47 8.341 19.591 2.145 1.00 0.00 O ATOM 744 CB TRP A 47 9.097 19.660 -0.497 1.00 0.00 C ATOM 745 CG TRP A 47 9.933 18.543 0.047 1.00 0.00 C ATOM 746 CD1 TRP A 47 9.717 17.204 -0.112 1.00 0.00 C ATOM 747 CD2 TRP A 47 11.120 18.668 0.839 1.00 0.00 C ATOM 748 NE1 TRP A 47 10.697 16.488 0.533 1.00 0.00 N ATOM 749 CE2 TRP A 47 11.570 17.364 1.123 1.00 0.00 C ATOM 750 CE3 TRP A 47 11.846 19.754 1.334 1.00 0.00 C ATOM 751 CZ2 TRP A 47 12.714 17.120 1.881 1.00 0.00 C ATOM 752 CZ3 TRP A 47 12.981 19.511 2.085 1.00 0.00 C ATOM 753 CH2 TRP A 47 13.404 18.203 2.352 1.00 0.00 C ATOM 0 H TRP A 47 6.185 20.034 -1.595 1.00 0.00 H new ATOM 0 HA TRP A 47 7.270 18.529 -0.379 1.00 0.00 H new ATOM 0 HB2 TRP A 47 9.203 19.689 -1.581 1.00 0.00 H new ATOM 0 HB3 TRP A 47 9.476 20.608 -0.115 1.00 0.00 H new ATOM 0 HD1 TRP A 47 8.896 16.771 -0.664 1.00 0.00 H new ATOM 0 HE1 TRP A 47 10.764 15.471 0.567 1.00 0.00 H new ATOM 0 HE3 TRP A 47 11.526 20.766 1.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 13.044 16.113 2.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 13.550 20.343 2.472 1.00 0.00 H new ATOM 0 HH2 TRP A 47 14.294 18.046 2.943 1.00 0.00 H new ATOM 764 N VAL A 48 6.207 20.170 1.732 1.00 0.00 N ATOM 765 CA VAL A 48 5.891 20.424 3.134 1.00 0.00 C ATOM 766 C VAL A 48 4.386 20.576 3.339 1.00 0.00 C ATOM 767 O VAL A 48 3.868 21.691 3.400 1.00 0.00 O ATOM 768 CB VAL A 48 6.598 21.691 3.662 1.00 0.00 C ATOM 769 CG1 VAL A 48 7.980 21.348 4.198 1.00 0.00 C ATOM 770 CG2 VAL A 48 6.688 22.758 2.579 1.00 0.00 C ATOM 0 H VAL A 48 5.430 20.324 1.090 1.00 0.00 H new ATOM 0 HA VAL A 48 6.251 19.561 3.694 1.00 0.00 H new ATOM 0 HB VAL A 48 6.003 22.095 4.481 1.00 0.00 H new ATOM 0 HG11 VAL A 48 8.463 22.254 4.566 1.00 0.00 H new ATOM 0 HG12 VAL A 48 7.886 20.630 5.013 1.00 0.00 H new ATOM 0 HG13 VAL A 48 8.582 20.914 3.400 1.00 0.00 H new ATOM 0 HG21 VAL A 48 7.190 23.640 2.978 1.00 0.00 H new ATOM 0 HG22 VAL A 48 7.254 22.370 1.732 1.00 0.00 H new ATOM 0 HG23 VAL A 48 5.684 23.029 2.251 1.00 0.00 H new ATOM 780 N PRO A 49 3.661 19.449 3.447 1.00 0.00 N ATOM 781 CA PRO A 49 2.207 19.460 3.645 1.00 0.00 C ATOM 782 C PRO A 49 1.796 20.289 4.856 1.00 0.00 C ATOM 783 O PRO A 49 1.013 21.232 4.738 1.00 0.00 O ATOM 784 CB PRO A 49 1.864 17.983 3.868 1.00 0.00 C ATOM 785 CG PRO A 49 2.971 17.232 3.213 1.00 0.00 C ATOM 786 CD PRO A 49 4.200 18.078 3.383 1.00 0.00 C ATOM 0 HA PRO A 49 1.685 19.909 2.800 1.00 0.00 H new ATOM 0 HB2 PRO A 49 1.801 17.748 4.930 1.00 0.00 H new ATOM 0 HB3 PRO A 49 0.900 17.730 3.428 1.00 0.00 H new ATOM 0 HG2 PRO A 49 3.104 16.253 3.673 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.757 17.062 2.158 1.00 0.00 H new ATOM 0 HD2 PRO A 49 4.746 17.817 4.290 1.00 0.00 H new ATOM 0 HD3 PRO A 49 4.891 17.956 2.549 1.00 0.00 H new ATOM 794 N GLY A 50 2.327 19.930 6.020 1.00 0.00 N ATOM 795 CA GLY A 50 2.003 20.652 7.237 1.00 0.00 C ATOM 796 C GLY A 50 0.617 20.318 7.759 1.00 0.00 C ATOM 797 O GLY A 50 -0.241 21.196 7.851 1.00 0.00 O ATOM 0 H GLY A 50 2.976 19.152 6.143 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.742 20.417 8.003 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.068 21.724 7.048 1.00 0.00 H new ATOM 801 N PRO A 51 0.366 19.046 8.112 1.00 0.00 N ATOM 802 CA PRO A 51 -0.935 18.610 8.628 1.00 0.00 C ATOM 803 C PRO A 51 -1.409 19.466 9.798 1.00 0.00 C ATOM 804 O PRO A 51 -0.744 20.427 10.188 1.00 0.00 O ATOM 805 CB PRO A 51 -0.676 17.175 9.087 1.00 0.00 C ATOM 806 CG PRO A 51 0.478 16.716 8.265 1.00 0.00 C ATOM 807 CD PRO A 51 1.331 17.932 8.036 1.00 0.00 C ATOM 0 HA PRO A 51 -1.719 18.694 7.876 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.444 17.136 10.151 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -1.551 16.545 8.928 1.00 0.00 H new ATOM 0 HG2 PRO A 51 1.039 15.937 8.781 1.00 0.00 H new ATOM 0 HG3 PRO A 51 0.140 16.292 7.319 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.111 18.024 8.792 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.829 17.897 7.067 1.00 0.00 H new ATOM 815 N ASN A 52 -2.562 19.111 10.355 1.00 0.00 N ATOM 816 CA ASN A 52 -3.125 19.846 11.483 1.00 0.00 C ATOM 817 C ASN A 52 -3.582 18.892 12.581 1.00 0.00 C ATOM 818 O ASN A 52 -3.251 19.076 13.753 1.00 0.00 O ATOM 819 CB ASN A 52 -4.301 20.709 11.020 1.00 0.00 C ATOM 820 CG ASN A 52 -3.864 22.089 10.568 1.00 0.00 C ATOM 821 OD1 ASN A 52 -2.931 22.669 11.123 1.00 0.00 O ATOM 822 ND2 ASN A 52 -4.538 22.622 9.556 1.00 0.00 N ATOM 0 H ASN A 52 -3.125 18.319 10.044 1.00 0.00 H new ATOM 0 HA ASN A 52 -2.346 20.492 11.889 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -4.815 20.207 10.200 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.019 20.807 11.834 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -4.289 23.548 9.209 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.305 22.105 9.126 1.00 0.00 H new ATOM 829 N GLY A 53 -4.343 17.873 12.196 1.00 0.00 N ATOM 830 CA GLY A 53 -4.832 16.906 13.160 1.00 0.00 C ATOM 831 C GLY A 53 -6.203 17.266 13.698 1.00 0.00 C ATOM 832 O GLY A 53 -6.326 17.762 14.818 1.00 0.00 O ATOM 0 H GLY A 53 -4.630 17.700 11.233 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.875 15.922 12.693 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -4.127 16.835 13.988 1.00 0.00 H new ATOM 836 N TYR A 54 -7.234 17.014 12.900 1.00 0.00 N ATOM 837 CA TYR A 54 -8.603 17.315 13.302 1.00 0.00 C ATOM 838 C TYR A 54 -9.601 16.483 12.502 1.00 0.00 C ATOM 839 O TYR A 54 -10.718 16.926 12.231 1.00 0.00 O ATOM 840 CB TYR A 54 -8.897 18.805 13.114 1.00 0.00 C ATOM 841 CG TYR A 54 -8.827 19.259 11.673 1.00 0.00 C ATOM 842 CD1 TYR A 54 -7.603 19.481 11.054 1.00 0.00 C ATOM 843 CD2 TYR A 54 -9.985 19.465 10.933 1.00 0.00 C ATOM 844 CE1 TYR A 54 -7.535 19.895 9.738 1.00 0.00 C ATOM 845 CE2 TYR A 54 -9.924 19.879 9.616 1.00 0.00 C ATOM 846 CZ TYR A 54 -8.697 20.094 9.023 1.00 0.00 C ATOM 847 OH TYR A 54 -8.634 20.506 7.712 1.00 0.00 O ATOM 0 H TYR A 54 -7.148 16.602 11.971 1.00 0.00 H new ATOM 0 HA TYR A 54 -8.709 17.061 14.357 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -9.890 19.023 13.507 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.186 19.384 13.704 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -6.690 19.327 11.611 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -10.947 19.299 11.394 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -6.576 20.062 9.271 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -10.833 20.034 9.053 1.00 0.00 H new ATOM 0 HH TYR A 54 -9.542 20.597 7.354 1.00 0.00 H new ATOM 857 N SER A 55 -9.189 15.277 12.124 1.00 0.00 N ATOM 858 CA SER A 55 -10.047 14.384 11.355 1.00 0.00 C ATOM 859 C SER A 55 -10.916 13.534 12.278 1.00 0.00 C ATOM 860 O SER A 55 -12.146 13.755 12.298 1.00 0.00 O ATOM 861 CB SER A 55 -9.202 13.478 10.457 1.00 0.00 C ATOM 862 OG SER A 55 -9.993 12.877 9.447 1.00 0.00 O ATOM 863 OXT SER A 55 -10.361 12.658 12.971 1.00 0.00 O ATOM 0 H SER A 55 -8.267 14.896 12.338 1.00 0.00 H new ATOM 0 HA SER A 55 -10.699 14.996 10.732 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.402 14.060 9.998 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.728 12.704 11.060 1.00 0.00 H new ATOM 0 HG SER A 55 -9.428 12.305 8.886 1.00 0.00 H new TER 869 SER A 55