USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 484 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 Set 1.1: A 19 TYR OH : rot 75:sc= 1.86 USER MOD Set 1.2: A 23 GLN : amide:sc= -3.42! C(o=-1.6!,f=-4!) USER MOD Set 2.1: A 3 MET CE :methyl 180:sc= -0.916 (180deg=-0.916) USER MOD Set 2.2: A 6 SER OG : rot -123:sc= 1.04 USER MOD Single : A 1 MET CE :methyl -171:sc= -0.303 (180deg=-0.386) USER MOD Single : A 1 MET N :NH3+ -159:sc= 0.963 (180deg=0.766) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.465 USER MOD Single : A 9 ASN : amide:sc= -0.125 K(o=-0.12,f=-0.98) USER MOD Single : A 14 GLN : amide:sc= -5.2! K(o=-5.2!,f=-0.52) USER MOD Single : A 20 MET CE :methyl -178:sc= -12! (180deg=-12!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 18:sc= 0.565 USER MOD Single : A 30 GLN : amide:sc= -0.434 K(o=-0.43,f=-1.4) USER MOD Single : A 31 GLN : amide:sc= -0.816 K(o=-0.82,f=-0.17) USER MOD Single : A 32 HIS : no HE2:sc= -0.548 K(o=-0.55,f=-8.3!) USER MOD Single : A 33 ASN : amide:sc=-0.00812 X(o=-0.0081,f=-0.31) USER MOD Single : A 34 GLN : amide:sc= -0.0162 K(o=-0.016,f=-2.8!) USER MOD Single : A 35 SER OG : rot 99:sc= -0.0967 USER MOD Single : A 43 SER OG : rot 120:sc= 1.35 USER MOD Single : A 44 GLN : amide:sc= -2.95! C(o=-2.9!,f=-11!) USER MOD Single : A 58 ASN : amide:sc= 0.639 K(o=0.64,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.219 1.098 -1.790 1.00 0.00 N ATOM 2 CA MET A 1 1.086 1.103 -2.492 1.00 0.00 C ATOM 3 C MET A 1 1.490 -0.340 -2.768 1.00 0.00 C ATOM 4 O MET A 1 1.271 -1.221 -1.933 1.00 0.00 O ATOM 5 CB MET A 1 2.136 1.796 -1.621 1.00 0.00 C ATOM 6 CG MET A 1 2.926 2.795 -2.473 1.00 0.00 C ATOM 7 SD MET A 1 3.062 2.165 -4.165 1.00 0.00 S ATOM 8 CE MET A 1 4.424 3.221 -4.707 1.00 0.00 C ATOM 0 H1 MET A 1 -0.678 2.024 -1.905 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.827 0.357 -2.194 1.00 0.00 H new ATOM 0 H3 MET A 1 -0.068 0.909 -0.778 1.00 0.00 H new ATOM 0 HA MET A 1 1.009 1.647 -3.434 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.653 2.311 -0.791 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.811 1.057 -1.188 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.427 3.764 -2.473 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.918 2.947 -2.049 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.566 3.108 -5.782 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.191 4.261 -4.479 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.338 2.932 -4.188 1.00 0.00 H new ATOM 18 N LEU A 2 2.048 -0.590 -3.945 1.00 0.00 N ATOM 19 CA LEU A 2 2.427 -1.945 -4.313 1.00 0.00 C ATOM 20 C LEU A 2 3.825 -2.024 -4.900 1.00 0.00 C ATOM 21 O LEU A 2 4.264 -1.128 -5.615 1.00 0.00 O ATOM 22 CB LEU A 2 1.451 -2.442 -5.356 1.00 0.00 C ATOM 23 CG LEU A 2 1.300 -3.940 -5.235 1.00 0.00 C ATOM 24 CD1 LEU A 2 -0.072 -4.235 -4.644 1.00 0.00 C ATOM 25 CD2 LEU A 2 1.436 -4.539 -6.632 1.00 0.00 C ATOM 0 H LEU A 2 2.246 0.118 -4.652 1.00 0.00 H new ATOM 0 HA LEU A 2 2.411 -2.551 -3.407 1.00 0.00 H new ATOM 0 HB2 LEU A 2 0.484 -1.957 -5.224 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.805 -2.181 -6.353 1.00 0.00 H new ATOM 0 HG LEU A 2 2.061 -4.373 -4.586 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -0.203 -5.313 -4.548 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -0.152 -3.770 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -0.845 -3.833 -5.299 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.331 -5.622 -6.575 1.00 0.00 H new ATOM 0 HD22 LEU A 2 0.659 -4.133 -7.279 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.415 -4.290 -7.041 1.00 0.00 H new ATOM 37 N MET A 3 4.491 -3.139 -4.635 1.00 0.00 N ATOM 38 CA MET A 3 5.816 -3.382 -5.177 1.00 0.00 C ATOM 39 C MET A 3 5.668 -4.291 -6.393 1.00 0.00 C ATOM 40 O MET A 3 4.898 -5.252 -6.353 1.00 0.00 O ATOM 41 CB MET A 3 6.710 -4.045 -4.128 1.00 0.00 C ATOM 42 CG MET A 3 8.181 -3.875 -4.522 1.00 0.00 C ATOM 43 SD MET A 3 8.592 -5.044 -5.840 1.00 0.00 S ATOM 44 CE MET A 3 10.340 -4.604 -5.984 1.00 0.00 C ATOM 0 H MET A 3 4.132 -3.890 -4.046 1.00 0.00 H new ATOM 0 HA MET A 3 6.281 -2.439 -5.464 1.00 0.00 H new ATOM 0 HB2 MET A 3 6.532 -3.599 -3.150 1.00 0.00 H new ATOM 0 HB3 MET A 3 6.466 -5.104 -4.045 1.00 0.00 H new ATOM 0 HG2 MET A 3 8.363 -2.854 -4.857 1.00 0.00 H new ATOM 0 HG3 MET A 3 8.822 -4.046 -3.657 1.00 0.00 H new ATOM 0 HE1 MET A 3 10.806 -5.215 -6.757 1.00 0.00 H new ATOM 0 HE2 MET A 3 10.429 -3.551 -6.250 1.00 0.00 H new ATOM 0 HE3 MET A 3 10.839 -4.781 -5.031 1.00 0.00 H new ATOM 54 N ILE A 4 6.369 -3.987 -7.476 1.00 0.00 N ATOM 55 CA ILE A 4 6.246 -4.797 -8.685 1.00 0.00 C ATOM 56 C ILE A 4 7.539 -5.495 -9.047 1.00 0.00 C ATOM 57 O ILE A 4 7.580 -6.719 -9.163 1.00 0.00 O ATOM 58 CB ILE A 4 5.845 -3.915 -9.873 1.00 0.00 C ATOM 59 CG1 ILE A 4 4.419 -3.393 -9.692 1.00 0.00 C ATOM 60 CG2 ILE A 4 5.936 -4.709 -11.192 1.00 0.00 C ATOM 61 CD1 ILE A 4 3.412 -4.543 -9.775 1.00 0.00 C ATOM 0 H ILE A 4 7.017 -3.202 -7.546 1.00 0.00 H new ATOM 0 HA ILE A 4 5.485 -5.549 -8.476 1.00 0.00 H new ATOM 0 HB ILE A 4 6.534 -3.072 -9.916 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.329 -2.892 -8.728 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.197 -2.651 -10.459 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.648 -4.067 -12.024 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.959 -5.055 -11.338 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.266 -5.567 -11.147 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.403 -4.153 -9.644 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.491 -5.026 -10.749 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.625 -5.270 -8.991 1.00 0.00 H new ATOM 73 N THR A 5 8.572 -4.717 -9.289 1.00 0.00 N ATOM 74 CA THR A 5 9.834 -5.277 -9.711 1.00 0.00 C ATOM 75 C THR A 5 10.947 -4.330 -9.349 1.00 0.00 C ATOM 76 O THR A 5 10.752 -3.390 -8.584 1.00 0.00 O ATOM 77 CB THR A 5 9.807 -5.483 -11.243 1.00 0.00 C ATOM 78 OG1 THR A 5 10.958 -6.214 -11.650 1.00 0.00 O ATOM 79 CG2 THR A 5 9.799 -4.120 -11.939 1.00 0.00 C ATOM 0 H THR A 5 8.562 -3.701 -9.201 1.00 0.00 H new ATOM 0 HA THR A 5 9.999 -6.234 -9.215 1.00 0.00 H new ATOM 0 HB THR A 5 8.911 -6.040 -11.516 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.936 -6.344 -12.621 1.00 0.00 H new ATOM 0 HG21 THR A 5 9.780 -4.263 -13.019 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.916 -3.560 -11.632 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.695 -3.565 -11.662 1.00 0.00 H new ATOM 87 N SER A 6 12.093 -4.562 -9.934 1.00 0.00 N ATOM 88 CA SER A 6 13.229 -3.708 -9.713 1.00 0.00 C ATOM 89 C SER A 6 14.034 -3.638 -10.989 1.00 0.00 C ATOM 90 O SER A 6 14.248 -4.652 -11.659 1.00 0.00 O ATOM 91 CB SER A 6 14.073 -4.212 -8.568 1.00 0.00 C ATOM 92 OG SER A 6 13.303 -5.079 -7.745 1.00 0.00 O ATOM 0 H SER A 6 12.264 -5.340 -10.571 1.00 0.00 H new ATOM 0 HA SER A 6 12.886 -2.710 -9.441 1.00 0.00 H new ATOM 0 HB2 SER A 6 14.945 -4.741 -8.953 1.00 0.00 H new ATOM 0 HB3 SER A 6 14.443 -3.372 -7.980 1.00 0.00 H new ATOM 0 HG SER A 6 13.298 -4.739 -6.826 1.00 0.00 H new ATOM 98 N PHE A 7 14.438 -2.441 -11.348 1.00 0.00 N ATOM 99 CA PHE A 7 15.170 -2.252 -12.579 1.00 0.00 C ATOM 100 C PHE A 7 16.635 -1.958 -12.330 1.00 0.00 C ATOM 101 O PHE A 7 16.982 -1.139 -11.478 1.00 0.00 O ATOM 102 CB PHE A 7 14.505 -1.118 -13.342 1.00 0.00 C ATOM 103 CG PHE A 7 13.108 -1.556 -13.731 1.00 0.00 C ATOM 104 CD1 PHE A 7 12.906 -2.822 -14.278 1.00 0.00 C ATOM 105 CD2 PHE A 7 12.021 -0.698 -13.554 1.00 0.00 C ATOM 106 CE1 PHE A 7 11.627 -3.234 -14.641 1.00 0.00 C ATOM 107 CE2 PHE A 7 10.741 -1.108 -13.927 1.00 0.00 C ATOM 108 CZ PHE A 7 10.541 -2.374 -14.466 1.00 0.00 C ATOM 0 H PHE A 7 14.274 -1.590 -10.810 1.00 0.00 H new ATOM 0 HA PHE A 7 15.144 -3.172 -13.164 1.00 0.00 H new ATOM 0 HB2 PHE A 7 14.463 -0.220 -12.726 1.00 0.00 H new ATOM 0 HB3 PHE A 7 15.085 -0.868 -14.230 1.00 0.00 H new ATOM 0 HD1 PHE A 7 13.746 -3.486 -14.421 1.00 0.00 H new ATOM 0 HD2 PHE A 7 12.171 0.283 -13.128 1.00 0.00 H new ATOM 0 HE1 PHE A 7 11.475 -4.219 -15.058 1.00 0.00 H new ATOM 0 HE2 PHE A 7 9.903 -0.440 -13.797 1.00 0.00 H new ATOM 0 HZ PHE A 7 9.548 -2.691 -14.749 1.00 0.00 H new ATOM 118 N ALA A 8 17.491 -2.629 -13.093 1.00 0.00 N ATOM 119 CA ALA A 8 18.929 -2.428 -12.966 1.00 0.00 C ATOM 120 C ALA A 8 19.228 -0.951 -13.060 1.00 0.00 C ATOM 121 O ALA A 8 20.113 -0.435 -12.379 1.00 0.00 O ATOM 122 CB ALA A 8 19.664 -3.155 -14.085 1.00 0.00 C ATOM 0 H ALA A 8 17.217 -3.311 -13.800 1.00 0.00 H new ATOM 0 HA ALA A 8 19.262 -2.822 -12.006 1.00 0.00 H new ATOM 0 HB1 ALA A 8 20.737 -2.997 -13.978 1.00 0.00 H new ATOM 0 HB2 ALA A 8 19.447 -4.222 -14.030 1.00 0.00 H new ATOM 0 HB3 ALA A 8 19.334 -2.767 -15.049 1.00 0.00 H new ATOM 128 N ASN A 9 18.467 -0.275 -13.907 1.00 0.00 N ATOM 129 CA ASN A 9 18.638 1.151 -14.089 1.00 0.00 C ATOM 130 C ASN A 9 17.374 1.894 -13.710 1.00 0.00 C ATOM 131 O ASN A 9 16.263 1.405 -13.910 1.00 0.00 O ATOM 132 CB ASN A 9 18.986 1.484 -15.534 1.00 0.00 C ATOM 133 CG ASN A 9 20.490 1.418 -15.743 1.00 0.00 C ATOM 134 OD1 ASN A 9 21.261 1.929 -14.926 1.00 0.00 O ATOM 135 ND2 ASN A 9 20.953 0.815 -16.794 1.00 0.00 N ATOM 0 H ASN A 9 17.729 -0.692 -14.475 1.00 0.00 H new ATOM 0 HA ASN A 9 19.457 1.463 -13.441 1.00 0.00 H new ATOM 0 HB2 ASN A 9 18.488 0.785 -16.206 1.00 0.00 H new ATOM 0 HB3 ASN A 9 18.621 2.480 -15.783 1.00 0.00 H new ATOM 0 HD21 ASN A 9 21.960 0.761 -16.949 1.00 0.00 H new ATOM 0 HD22 ASN A 9 20.310 0.395 -17.465 1.00 0.00 H new ATOM 142 N PRO A 10 17.525 3.081 -13.206 1.00 0.00 N ATOM 143 CA PRO A 10 16.378 3.945 -12.828 1.00 0.00 C ATOM 144 C PRO A 10 15.731 4.501 -14.082 1.00 0.00 C ATOM 145 O PRO A 10 14.516 4.517 -14.204 1.00 0.00 O ATOM 146 CB PRO A 10 17.027 5.037 -11.994 1.00 0.00 C ATOM 147 CG PRO A 10 18.381 5.162 -12.587 1.00 0.00 C ATOM 148 CD PRO A 10 18.809 3.744 -12.930 1.00 0.00 C ATOM 0 HA PRO A 10 15.587 3.430 -12.283 1.00 0.00 H new ATOM 0 HB2 PRO A 10 16.473 5.973 -12.056 1.00 0.00 H new ATOM 0 HB3 PRO A 10 17.073 4.764 -10.940 1.00 0.00 H new ATOM 0 HG2 PRO A 10 18.363 5.792 -13.476 1.00 0.00 H new ATOM 0 HG3 PRO A 10 19.076 5.622 -11.884 1.00 0.00 H new ATOM 0 HD2 PRO A 10 19.473 3.718 -13.794 1.00 0.00 H new ATOM 0 HD3 PRO A 10 19.341 3.270 -12.105 1.00 0.00 H new ATOM 156 N ARG A 11 16.554 4.915 -15.047 1.00 0.00 N ATOM 157 CA ARG A 11 16.012 5.404 -16.309 1.00 0.00 C ATOM 158 C ARG A 11 15.159 4.278 -16.854 1.00 0.00 C ATOM 159 O ARG A 11 13.980 4.444 -17.165 1.00 0.00 O ATOM 160 CB ARG A 11 17.125 5.754 -17.308 1.00 0.00 C ATOM 161 CG ARG A 11 18.499 5.670 -16.640 1.00 0.00 C ATOM 162 CD ARG A 11 19.570 6.052 -17.665 1.00 0.00 C ATOM 163 NE ARG A 11 20.494 7.028 -17.098 1.00 0.00 N ATOM 164 CZ ARG A 11 20.207 8.326 -17.082 1.00 0.00 C ATOM 165 NH1 ARG A 11 19.089 8.750 -17.602 1.00 0.00 N ATOM 166 NH2 ARG A 11 21.046 9.171 -16.556 1.00 0.00 N ATOM 0 H ARG A 11 17.572 4.921 -14.981 1.00 0.00 H new ATOM 0 HA ARG A 11 15.439 6.318 -16.154 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.086 5.072 -18.157 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.966 6.759 -17.699 1.00 0.00 H new ATOM 0 HG2 ARG A 11 18.543 6.340 -15.781 1.00 0.00 H new ATOM 0 HG3 ARG A 11 18.676 4.661 -16.267 1.00 0.00 H new ATOM 0 HD2 ARG A 11 20.117 5.162 -17.977 1.00 0.00 H new ATOM 0 HD3 ARG A 11 19.098 6.464 -18.557 1.00 0.00 H new ATOM 0 HE ARG A 11 21.379 6.708 -16.705 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.437 8.086 -18.020 1.00 0.00 H new ATOM 0 HH12 ARG A 11 18.867 9.745 -17.591 1.00 0.00 H new ATOM 0 HH21 ARG A 11 21.923 8.837 -16.156 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.826 10.167 -16.543 1.00 0.00 H new ATOM 180 N VAL A 12 15.780 3.107 -16.868 1.00 0.00 N ATOM 181 CA VAL A 12 15.119 1.881 -17.269 1.00 0.00 C ATOM 182 C VAL A 12 13.785 1.822 -16.554 1.00 0.00 C ATOM 183 O VAL A 12 12.751 1.470 -17.123 1.00 0.00 O ATOM 184 CB VAL A 12 16.007 0.703 -16.817 1.00 0.00 C ATOM 185 CG1 VAL A 12 15.167 -0.542 -16.534 1.00 0.00 C ATOM 186 CG2 VAL A 12 17.045 0.393 -17.892 1.00 0.00 C ATOM 0 H VAL A 12 16.757 2.984 -16.601 1.00 0.00 H new ATOM 0 HA VAL A 12 14.963 1.836 -18.347 1.00 0.00 H new ATOM 0 HB VAL A 12 16.512 0.992 -15.895 1.00 0.00 H new ATOM 0 HG11 VAL A 12 15.819 -1.356 -16.217 1.00 0.00 H new ATOM 0 HG12 VAL A 12 14.448 -0.324 -15.744 1.00 0.00 H new ATOM 0 HG13 VAL A 12 14.634 -0.835 -17.439 1.00 0.00 H new ATOM 0 HG21 VAL A 12 17.669 -0.440 -17.566 1.00 0.00 H new ATOM 0 HG22 VAL A 12 16.539 0.126 -18.820 1.00 0.00 H new ATOM 0 HG23 VAL A 12 17.670 1.271 -18.058 1.00 0.00 H new ATOM 196 N ALA A 13 13.855 2.174 -15.283 1.00 0.00 N ATOM 197 CA ALA A 13 12.702 2.175 -14.416 1.00 0.00 C ATOM 198 C ALA A 13 11.750 3.300 -14.763 1.00 0.00 C ATOM 199 O ALA A 13 10.610 3.059 -15.167 1.00 0.00 O ATOM 200 CB ALA A 13 13.185 2.336 -12.969 1.00 0.00 C ATOM 0 H ALA A 13 14.718 2.467 -14.826 1.00 0.00 H new ATOM 0 HA ALA A 13 12.164 1.235 -14.541 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.327 2.339 -12.297 1.00 0.00 H new ATOM 0 HB2 ALA A 13 13.845 1.507 -12.711 1.00 0.00 H new ATOM 0 HB3 ALA A 13 13.727 3.276 -12.869 1.00 0.00 H new ATOM 206 N GLN A 14 12.222 4.524 -14.604 1.00 0.00 N ATOM 207 CA GLN A 14 11.407 5.681 -14.902 1.00 0.00 C ATOM 208 C GLN A 14 10.776 5.502 -16.271 1.00 0.00 C ATOM 209 O GLN A 14 9.594 5.767 -16.453 1.00 0.00 O ATOM 210 CB GLN A 14 12.257 6.950 -14.863 1.00 0.00 C ATOM 211 CG GLN A 14 12.776 7.177 -13.437 1.00 0.00 C ATOM 212 CD GLN A 14 14.092 7.939 -13.475 1.00 0.00 C ATOM 213 OE1 GLN A 14 14.151 9.113 -13.107 1.00 0.00 O ATOM 214 NE2 GLN A 14 15.157 7.339 -13.903 1.00 0.00 N ATOM 0 H GLN A 14 13.162 4.739 -14.271 1.00 0.00 H new ATOM 0 HA GLN A 14 10.621 5.779 -14.154 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.094 6.861 -15.556 1.00 0.00 H new ATOM 0 HB3 GLN A 14 11.665 7.806 -15.186 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.040 7.735 -12.858 1.00 0.00 H new ATOM 0 HG3 GLN A 14 12.916 6.219 -12.936 1.00 0.00 H new ATOM 0 HE21 GLN A 14 15.107 6.367 -14.207 1.00 0.00 H new ATOM 0 HE22 GLN A 14 16.046 7.839 -13.936 1.00 0.00 H new ATOM 223 N ALA A 15 11.566 5.018 -17.221 1.00 0.00 N ATOM 224 CA ALA A 15 11.058 4.779 -18.562 1.00 0.00 C ATOM 225 C ALA A 15 9.906 3.788 -18.509 1.00 0.00 C ATOM 226 O ALA A 15 8.853 4.015 -19.102 1.00 0.00 O ATOM 227 CB ALA A 15 12.163 4.225 -19.464 1.00 0.00 C ATOM 0 H ALA A 15 12.550 4.786 -17.089 1.00 0.00 H new ATOM 0 HA ALA A 15 10.708 5.726 -18.972 1.00 0.00 H new ATOM 0 HB1 ALA A 15 11.764 4.052 -20.464 1.00 0.00 H new ATOM 0 HB2 ALA A 15 12.982 4.942 -19.519 1.00 0.00 H new ATOM 0 HB3 ALA A 15 12.531 3.285 -19.053 1.00 0.00 H new ATOM 233 N PHE A 16 10.110 2.685 -17.794 1.00 0.00 N ATOM 234 CA PHE A 16 9.072 1.670 -17.679 1.00 0.00 C ATOM 235 C PHE A 16 7.847 2.238 -17.003 1.00 0.00 C ATOM 236 O PHE A 16 6.770 2.277 -17.582 1.00 0.00 O ATOM 237 CB PHE A 16 9.551 0.485 -16.858 1.00 0.00 C ATOM 238 CG PHE A 16 8.412 -0.497 -16.693 1.00 0.00 C ATOM 239 CD1 PHE A 16 7.891 -1.149 -17.813 1.00 0.00 C ATOM 240 CD2 PHE A 16 7.918 -0.796 -15.418 1.00 0.00 C ATOM 241 CE1 PHE A 16 6.887 -2.108 -17.661 1.00 0.00 C ATOM 242 CE2 PHE A 16 6.904 -1.747 -15.267 1.00 0.00 C ATOM 243 CZ PHE A 16 6.396 -2.411 -16.389 1.00 0.00 C ATOM 0 H PHE A 16 10.973 2.474 -17.292 1.00 0.00 H new ATOM 0 HA PHE A 16 8.831 1.344 -18.691 1.00 0.00 H new ATOM 0 HB2 PHE A 16 10.395 0.002 -17.351 1.00 0.00 H new ATOM 0 HB3 PHE A 16 9.902 0.821 -15.882 1.00 0.00 H new ATOM 0 HD1 PHE A 16 8.265 -0.911 -18.798 1.00 0.00 H new ATOM 0 HD2 PHE A 16 8.320 -0.292 -14.551 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.490 -2.616 -18.528 1.00 0.00 H new ATOM 0 HE2 PHE A 16 6.513 -1.969 -14.285 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.624 -3.158 -16.272 1.00 0.00 H new ATOM 253 N VAL A 17 8.014 2.665 -15.766 1.00 0.00 N ATOM 254 CA VAL A 17 6.900 3.220 -15.026 1.00 0.00 C ATOM 255 C VAL A 17 6.300 4.357 -15.826 1.00 0.00 C ATOM 256 O VAL A 17 5.087 4.480 -15.908 1.00 0.00 O ATOM 257 CB VAL A 17 7.376 3.706 -13.667 1.00 0.00 C ATOM 258 CG1 VAL A 17 8.222 2.606 -13.029 1.00 0.00 C ATOM 259 CG2 VAL A 17 8.226 4.952 -13.848 1.00 0.00 C ATOM 0 H VAL A 17 8.898 2.639 -15.259 1.00 0.00 H new ATOM 0 HA VAL A 17 6.138 2.457 -14.865 1.00 0.00 H new ATOM 0 HB VAL A 17 6.522 3.941 -13.031 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.573 2.937 -12.052 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.619 1.705 -12.912 1.00 0.00 H new ATOM 0 HG13 VAL A 17 9.078 2.389 -13.667 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.569 5.303 -12.875 1.00 0.00 H new ATOM 0 HG22 VAL A 17 9.087 4.717 -14.473 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.632 5.731 -14.326 1.00 0.00 H new ATOM 269 N ASP A 18 7.155 5.171 -16.449 1.00 0.00 N ATOM 270 CA ASP A 18 6.657 6.252 -17.277 1.00 0.00 C ATOM 271 C ASP A 18 5.853 5.612 -18.388 1.00 0.00 C ATOM 272 O ASP A 18 4.743 6.033 -18.708 1.00 0.00 O ATOM 273 CB ASP A 18 7.802 7.072 -17.877 1.00 0.00 C ATOM 274 CG ASP A 18 7.271 7.962 -18.988 1.00 0.00 C ATOM 275 OD1 ASP A 18 6.372 8.736 -18.723 1.00 0.00 O ATOM 276 OD2 ASP A 18 7.767 7.857 -20.093 1.00 0.00 O ATOM 0 H ASP A 18 8.171 5.100 -16.394 1.00 0.00 H new ATOM 0 HA ASP A 18 6.053 6.934 -16.679 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.270 7.681 -17.103 1.00 0.00 H new ATOM 0 HB3 ASP A 18 8.572 6.407 -18.268 1.00 0.00 H new ATOM 281 N TYR A 19 6.421 4.547 -18.938 1.00 0.00 N ATOM 282 CA TYR A 19 5.753 3.794 -19.976 1.00 0.00 C ATOM 283 C TYR A 19 4.449 3.254 -19.396 1.00 0.00 C ATOM 284 O TYR A 19 3.365 3.556 -19.883 1.00 0.00 O ATOM 285 CB TYR A 19 6.646 2.637 -20.455 1.00 0.00 C ATOM 286 CG TYR A 19 5.778 1.449 -20.771 1.00 0.00 C ATOM 287 CD1 TYR A 19 5.071 1.423 -21.968 1.00 0.00 C ATOM 288 CD2 TYR A 19 5.649 0.398 -19.852 1.00 0.00 C ATOM 289 CE1 TYR A 19 4.231 0.353 -22.262 1.00 0.00 C ATOM 290 CE2 TYR A 19 4.810 -0.679 -20.146 1.00 0.00 C ATOM 291 CZ TYR A 19 4.097 -0.701 -21.354 1.00 0.00 C ATOM 292 OH TYR A 19 3.261 -1.756 -21.648 1.00 0.00 O ATOM 0 H TYR A 19 7.341 4.190 -18.679 1.00 0.00 H new ATOM 0 HA TYR A 19 5.548 4.433 -20.835 1.00 0.00 H new ATOM 0 HB2 TYR A 19 7.210 2.937 -21.338 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.373 2.378 -19.685 1.00 0.00 H new ATOM 0 HD1 TYR A 19 5.174 2.236 -22.672 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.196 0.421 -18.921 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.682 0.337 -23.192 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.710 -1.494 -19.444 1.00 0.00 H new ATOM 0 HH TYR A 19 3.686 -2.333 -22.316 1.00 0.00 H new ATOM 302 N MET A 20 4.563 2.478 -18.322 1.00 0.00 N ATOM 303 CA MET A 20 3.390 1.933 -17.654 1.00 0.00 C ATOM 304 C MET A 20 2.424 3.071 -17.388 1.00 0.00 C ATOM 305 O MET A 20 1.232 2.990 -17.686 1.00 0.00 O ATOM 306 CB MET A 20 3.791 1.273 -16.332 1.00 0.00 C ATOM 307 CG MET A 20 4.709 0.086 -16.612 1.00 0.00 C ATOM 308 SD MET A 20 4.154 -1.346 -15.668 1.00 0.00 S ATOM 309 CE MET A 20 2.525 -1.504 -16.403 1.00 0.00 C ATOM 0 H MET A 20 5.453 2.214 -17.899 1.00 0.00 H new ATOM 0 HA MET A 20 2.921 1.178 -18.285 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.298 1.995 -15.692 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.902 0.940 -15.795 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.706 -0.145 -17.677 1.00 0.00 H new ATOM 0 HG3 MET A 20 5.735 0.336 -16.343 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.989 -2.325 -15.927 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.970 -0.577 -16.260 1.00 0.00 H new ATOM 0 HE3 MET A 20 2.625 -1.706 -17.469 1.00 0.00 H new ATOM 319 N ALA A 21 2.970 4.147 -16.845 1.00 0.00 N ATOM 320 CA ALA A 21 2.193 5.333 -16.548 1.00 0.00 C ATOM 321 C ALA A 21 1.561 5.841 -17.828 1.00 0.00 C ATOM 322 O ALA A 21 0.430 6.331 -17.825 1.00 0.00 O ATOM 323 CB ALA A 21 3.104 6.397 -15.944 1.00 0.00 C ATOM 0 H ALA A 21 3.957 4.220 -16.600 1.00 0.00 H new ATOM 0 HA ALA A 21 1.407 5.098 -15.831 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.521 7.290 -15.720 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.551 6.015 -15.026 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.892 6.647 -16.654 1.00 0.00 H new ATOM 329 N THR A 22 2.276 5.667 -18.931 1.00 0.00 N ATOM 330 CA THR A 22 1.770 6.052 -20.219 1.00 0.00 C ATOM 331 C THR A 22 0.570 5.159 -20.499 1.00 0.00 C ATOM 332 O THR A 22 -0.456 5.603 -21.017 1.00 0.00 O ATOM 333 CB THR A 22 2.892 5.869 -21.253 1.00 0.00 C ATOM 334 OG1 THR A 22 3.171 7.114 -21.882 1.00 0.00 O ATOM 335 CG2 THR A 22 2.493 4.839 -22.306 1.00 0.00 C ATOM 0 H THR A 22 3.211 5.259 -18.948 1.00 0.00 H new ATOM 0 HA THR A 22 1.455 7.095 -20.262 1.00 0.00 H new ATOM 0 HB THR A 22 3.784 5.511 -20.738 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.888 6.995 -22.540 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.302 4.725 -23.028 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.300 3.881 -21.823 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.592 5.174 -22.820 1.00 0.00 H new ATOM 343 N GLN A 23 0.702 3.900 -20.075 1.00 0.00 N ATOM 344 CA GLN A 23 -0.376 2.933 -20.203 1.00 0.00 C ATOM 345 C GLN A 23 -1.435 3.250 -19.162 1.00 0.00 C ATOM 346 O GLN A 23 -2.431 2.536 -19.023 1.00 0.00 O ATOM 347 CB GLN A 23 0.134 1.513 -19.962 1.00 0.00 C ATOM 348 CG GLN A 23 1.394 1.241 -20.796 1.00 0.00 C ATOM 349 CD GLN A 23 1.045 1.103 -22.275 1.00 0.00 C ATOM 350 OE1 GLN A 23 0.462 2.013 -22.868 1.00 0.00 O ATOM 351 NE2 GLN A 23 1.381 0.018 -22.916 1.00 0.00 N ATOM 0 H GLN A 23 1.548 3.532 -19.640 1.00 0.00 H new ATOM 0 HA GLN A 23 -0.785 2.993 -21.212 1.00 0.00 H new ATOM 0 HB2 GLN A 23 0.355 1.375 -18.904 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.642 0.793 -20.221 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.108 2.054 -20.660 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.878 0.330 -20.445 1.00 0.00 H new ATOM 0 HE21 GLN A 23 1.863 -0.735 -22.426 1.00 0.00 H new ATOM 0 HE22 GLN A 23 1.161 -0.077 -23.908 1.00 0.00 H new ATOM 360 N GLY A 24 -1.186 4.311 -18.408 1.00 0.00 N ATOM 361 CA GLY A 24 -2.088 4.719 -17.349 1.00 0.00 C ATOM 362 C GLY A 24 -1.833 3.873 -16.118 1.00 0.00 C ATOM 363 O GLY A 24 -2.585 3.905 -15.146 1.00 0.00 O ATOM 0 H GLY A 24 -0.363 4.904 -18.513 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.940 5.774 -17.116 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.122 4.606 -17.674 1.00 0.00 H new ATOM 367 N VAL A 25 -0.749 3.126 -16.187 1.00 0.00 N ATOM 368 CA VAL A 25 -0.321 2.257 -15.113 1.00 0.00 C ATOM 369 C VAL A 25 0.803 2.938 -14.376 1.00 0.00 C ATOM 370 O VAL A 25 1.925 3.030 -14.861 1.00 0.00 O ATOM 371 CB VAL A 25 0.134 0.940 -15.720 1.00 0.00 C ATOM 372 CG1 VAL A 25 0.215 -0.110 -14.633 1.00 0.00 C ATOM 373 CG2 VAL A 25 -0.863 0.496 -16.805 1.00 0.00 C ATOM 0 H VAL A 25 -0.135 3.106 -17.001 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.129 2.056 -14.409 1.00 0.00 H new ATOM 0 HB VAL A 25 1.117 1.067 -16.174 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.541 -1.056 -15.065 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.929 0.207 -13.873 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.767 -0.238 -14.177 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.533 -0.449 -17.238 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.850 0.367 -16.361 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.913 1.255 -17.586 1.00 0.00 H new ATOM 383 N ILE A 26 0.465 3.467 -13.227 1.00 0.00 N ATOM 384 CA ILE A 26 1.414 4.213 -12.447 1.00 0.00 C ATOM 385 C ILE A 26 2.355 3.348 -11.629 1.00 0.00 C ATOM 386 O ILE A 26 1.950 2.699 -10.664 1.00 0.00 O ATOM 387 CB ILE A 26 0.681 5.150 -11.496 1.00 0.00 C ATOM 388 CG1 ILE A 26 -0.568 5.729 -12.173 1.00 0.00 C ATOM 389 CG2 ILE A 26 1.636 6.273 -11.128 1.00 0.00 C ATOM 390 CD1 ILE A 26 -1.761 4.797 -11.934 1.00 0.00 C ATOM 0 H ILE A 26 -0.464 3.393 -12.812 1.00 0.00 H new ATOM 0 HA ILE A 26 2.019 4.763 -13.168 1.00 0.00 H new ATOM 0 HB ILE A 26 0.361 4.608 -10.606 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.783 6.721 -11.775 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -0.393 5.846 -13.243 1.00 0.00 H new ATOM 0 HG21 ILE A 26 1.140 6.963 -10.446 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.519 5.856 -10.644 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.935 6.807 -12.030 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.647 5.210 -12.416 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.545 3.814 -12.353 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -1.940 4.703 -10.863 1.00 0.00 H new ATOM 402 N LEU A 27 3.625 3.436 -11.975 1.00 0.00 N ATOM 403 CA LEU A 27 4.666 2.758 -11.232 1.00 0.00 C ATOM 404 C LEU A 27 5.506 3.841 -10.591 1.00 0.00 C ATOM 405 O LEU A 27 5.089 4.995 -10.550 1.00 0.00 O ATOM 406 CB LEU A 27 5.559 1.902 -12.123 1.00 0.00 C ATOM 407 CG LEU A 27 5.045 0.478 -12.159 1.00 0.00 C ATOM 408 CD1 LEU A 27 4.453 0.229 -13.533 1.00 0.00 C ATOM 409 CD2 LEU A 27 6.216 -0.480 -11.915 1.00 0.00 C ATOM 0 H LEU A 27 3.961 3.975 -12.773 1.00 0.00 H new ATOM 0 HA LEU A 27 4.211 2.086 -10.504 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.582 2.314 -13.132 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.583 1.918 -11.749 1.00 0.00 H new ATOM 0 HG LEU A 27 4.288 0.318 -11.391 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.074 -0.792 -13.587 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.636 0.929 -13.709 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.222 0.371 -14.292 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.856 -1.508 -11.939 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.968 -0.341 -12.692 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.658 -0.273 -10.940 1.00 0.00 H new ATOM 421 N THR A 28 6.689 3.493 -10.142 1.00 0.00 N ATOM 422 CA THR A 28 7.584 4.461 -9.544 1.00 0.00 C ATOM 423 C THR A 28 8.848 3.733 -9.115 1.00 0.00 C ATOM 424 O THR A 28 8.832 2.514 -8.944 1.00 0.00 O ATOM 425 CB THR A 28 6.925 5.132 -8.326 1.00 0.00 C ATOM 426 OG1 THR A 28 5.980 6.104 -8.762 1.00 0.00 O ATOM 427 CG2 THR A 28 7.986 5.824 -7.466 1.00 0.00 C ATOM 0 H THR A 28 7.057 2.542 -10.179 1.00 0.00 H new ATOM 0 HA THR A 28 7.820 5.241 -10.268 1.00 0.00 H new ATOM 0 HB THR A 28 6.422 4.365 -7.737 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.749 5.938 -9.700 1.00 0.00 H new ATOM 0 HG21 THR A 28 7.508 6.295 -6.607 1.00 0.00 H new ATOM 0 HG22 THR A 28 8.710 5.087 -7.119 1.00 0.00 H new ATOM 0 HG23 THR A 28 8.496 6.583 -8.059 1.00 0.00 H new ATOM 435 N ILE A 29 9.932 4.467 -8.945 1.00 0.00 N ATOM 436 CA ILE A 29 11.188 3.858 -8.542 1.00 0.00 C ATOM 437 C ILE A 29 11.404 4.035 -7.049 1.00 0.00 C ATOM 438 O ILE A 29 11.339 5.150 -6.535 1.00 0.00 O ATOM 439 CB ILE A 29 12.352 4.491 -9.313 1.00 0.00 C ATOM 440 CG1 ILE A 29 11.835 5.175 -10.584 1.00 0.00 C ATOM 441 CG2 ILE A 29 13.348 3.405 -9.714 1.00 0.00 C ATOM 442 CD1 ILE A 29 11.204 4.133 -11.516 1.00 0.00 C ATOM 0 H ILE A 29 9.970 5.478 -9.078 1.00 0.00 H new ATOM 0 HA ILE A 29 11.146 2.793 -8.770 1.00 0.00 H new ATOM 0 HB ILE A 29 12.835 5.229 -8.672 1.00 0.00 H new ATOM 0 HG12 ILE A 29 11.100 5.937 -10.324 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.654 5.683 -11.093 1.00 0.00 H new ATOM 0 HG21 ILE A 29 14.176 3.855 -10.262 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.730 2.913 -8.819 1.00 0.00 H new ATOM 0 HG23 ILE A 29 12.850 2.671 -10.347 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.838 4.625 -12.417 1.00 0.00 H new ATOM 0 HD12 ILE A 29 11.951 3.387 -11.787 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.373 3.645 -11.007 1.00 0.00 H new ATOM 454 N GLN A 30 11.672 2.934 -6.364 1.00 0.00 N ATOM 455 CA GLN A 30 11.912 2.982 -4.929 1.00 0.00 C ATOM 456 C GLN A 30 13.416 2.991 -4.676 1.00 0.00 C ATOM 457 O GLN A 30 14.138 2.123 -5.168 1.00 0.00 O ATOM 458 CB GLN A 30 11.256 1.778 -4.230 1.00 0.00 C ATOM 459 CG GLN A 30 10.010 2.241 -3.470 1.00 0.00 C ATOM 460 CD GLN A 30 10.395 3.263 -2.399 1.00 0.00 C ATOM 461 OE1 GLN A 30 11.515 3.236 -1.884 1.00 0.00 O ATOM 462 NE2 GLN A 30 9.531 4.164 -2.027 1.00 0.00 N ATOM 0 H GLN A 30 11.729 2.002 -6.775 1.00 0.00 H new ATOM 0 HA GLN A 30 11.469 3.890 -4.519 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.985 1.021 -4.966 1.00 0.00 H new ATOM 0 HB3 GLN A 30 11.963 1.315 -3.542 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.295 2.682 -4.164 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.519 1.385 -3.007 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.604 4.188 -2.452 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.781 4.846 -1.311 1.00 0.00 H new ATOM 471 N GLN A 31 13.887 3.990 -3.938 1.00 0.00 N ATOM 472 CA GLN A 31 15.313 4.111 -3.658 1.00 0.00 C ATOM 473 C GLN A 31 15.848 2.857 -2.972 1.00 0.00 C ATOM 474 O GLN A 31 15.598 2.627 -1.789 1.00 0.00 O ATOM 475 CB GLN A 31 15.577 5.332 -2.774 1.00 0.00 C ATOM 476 CG GLN A 31 17.054 5.725 -2.877 1.00 0.00 C ATOM 477 CD GLN A 31 17.216 6.906 -3.826 1.00 0.00 C ATOM 478 OE1 GLN A 31 18.142 6.930 -4.634 1.00 0.00 O ATOM 479 NE2 GLN A 31 16.363 7.891 -3.781 1.00 0.00 N ATOM 0 H GLN A 31 13.308 4.722 -3.526 1.00 0.00 H new ATOM 0 HA GLN A 31 15.831 4.233 -4.609 1.00 0.00 H new ATOM 0 HB2 GLN A 31 14.945 6.164 -3.086 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.320 5.108 -1.739 1.00 0.00 H new ATOM 0 HG2 GLN A 31 17.439 5.985 -1.891 1.00 0.00 H new ATOM 0 HG3 GLN A 31 17.640 4.878 -3.234 1.00 0.00 H new ATOM 0 HE21 GLN A 31 15.595 7.870 -3.110 1.00 0.00 H new ATOM 0 HE22 GLN A 31 16.464 8.682 -4.417 1.00 0.00 H new ATOM 488 N HIS A 32 16.596 2.063 -3.722 1.00 0.00 N ATOM 489 CA HIS A 32 17.191 0.833 -3.199 1.00 0.00 C ATOM 490 C HIS A 32 18.450 0.510 -3.991 1.00 0.00 C ATOM 491 O HIS A 32 18.804 1.240 -4.919 1.00 0.00 O ATOM 492 CB HIS A 32 16.207 -0.338 -3.333 1.00 0.00 C ATOM 493 CG HIS A 32 15.428 -0.531 -2.060 1.00 0.00 C ATOM 494 ND1 HIS A 32 14.315 -1.352 -2.013 1.00 0.00 N ATOM 495 CD2 HIS A 32 15.572 -0.018 -0.791 1.00 0.00 C ATOM 496 CE1 HIS A 32 13.835 -1.314 -0.755 1.00 0.00 C ATOM 497 NE2 HIS A 32 14.568 -0.519 0.030 1.00 0.00 N ATOM 0 H HIS A 32 16.809 2.246 -4.702 1.00 0.00 H new ATOM 0 HA HIS A 32 17.431 0.979 -2.146 1.00 0.00 H new ATOM 0 HB2 HIS A 32 15.521 -0.150 -4.159 1.00 0.00 H new ATOM 0 HB3 HIS A 32 16.752 -1.251 -3.573 1.00 0.00 H new ATOM 0 HD1 HIS A 32 13.928 -1.888 -2.790 1.00 0.00 H new ATOM 0 HD2 HIS A 32 16.346 0.668 -0.481 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.964 -1.859 -0.422 1.00 0.00 H new ATOM 505 N ASN A 33 19.114 -0.594 -3.650 1.00 0.00 N ATOM 506 CA ASN A 33 20.318 -0.986 -4.384 1.00 0.00 C ATOM 507 C ASN A 33 19.991 -1.036 -5.865 1.00 0.00 C ATOM 508 O ASN A 33 20.819 -0.700 -6.714 1.00 0.00 O ATOM 509 CB ASN A 33 20.819 -2.359 -3.926 1.00 0.00 C ATOM 510 CG ASN A 33 21.906 -2.858 -4.875 1.00 0.00 C ATOM 511 OD1 ASN A 33 21.778 -3.938 -5.451 1.00 0.00 O ATOM 512 ND2 ASN A 33 22.967 -2.129 -5.082 1.00 0.00 N ATOM 0 H ASN A 33 18.848 -1.220 -2.890 1.00 0.00 H new ATOM 0 HA ASN A 33 21.103 -0.255 -4.190 1.00 0.00 H new ATOM 0 HB2 ASN A 33 21.212 -2.293 -2.912 1.00 0.00 H new ATOM 0 HB3 ASN A 33 19.992 -3.068 -3.902 1.00 0.00 H new ATOM 0 HD21 ASN A 33 23.692 -2.454 -5.722 1.00 0.00 H new ATOM 0 HD22 ASN A 33 23.072 -1.234 -4.604 1.00 0.00 H new ATOM 519 N GLN A 34 18.766 -1.446 -6.156 1.00 0.00 N ATOM 520 CA GLN A 34 18.288 -1.529 -7.524 1.00 0.00 C ATOM 521 C GLN A 34 17.045 -0.658 -7.664 1.00 0.00 C ATOM 522 O GLN A 34 16.340 -0.416 -6.684 1.00 0.00 O ATOM 523 CB GLN A 34 17.943 -2.983 -7.882 1.00 0.00 C ATOM 524 CG GLN A 34 19.057 -3.920 -7.406 1.00 0.00 C ATOM 525 CD GLN A 34 20.136 -4.044 -8.475 1.00 0.00 C ATOM 526 OE1 GLN A 34 20.448 -3.072 -9.163 1.00 0.00 O ATOM 527 NE2 GLN A 34 20.731 -5.188 -8.658 1.00 0.00 N ATOM 0 H GLN A 34 18.081 -1.728 -5.455 1.00 0.00 H new ATOM 0 HA GLN A 34 19.068 -1.181 -8.202 1.00 0.00 H new ATOM 0 HB2 GLN A 34 16.997 -3.265 -7.419 1.00 0.00 H new ATOM 0 HB3 GLN A 34 17.812 -3.079 -8.960 1.00 0.00 H new ATOM 0 HG2 GLN A 34 19.493 -3.539 -6.482 1.00 0.00 H new ATOM 0 HG3 GLN A 34 18.643 -4.903 -7.181 1.00 0.00 H new ATOM 0 HE21 GLN A 34 20.473 -5.994 -8.088 1.00 0.00 H new ATOM 0 HE22 GLN A 34 21.455 -5.278 -9.371 1.00 0.00 H new ATOM 536 N SER A 35 16.775 -0.198 -8.873 1.00 0.00 N ATOM 537 CA SER A 35 15.607 0.635 -9.120 1.00 0.00 C ATOM 538 C SER A 35 14.330 -0.150 -8.865 1.00 0.00 C ATOM 539 O SER A 35 13.634 -0.536 -9.806 1.00 0.00 O ATOM 540 CB SER A 35 15.641 1.141 -10.557 1.00 0.00 C ATOM 541 OG SER A 35 16.990 1.156 -11.012 1.00 0.00 O ATOM 0 H SER A 35 17.345 -0.385 -9.698 1.00 0.00 H new ATOM 0 HA SER A 35 15.624 1.486 -8.439 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.035 0.499 -11.197 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.213 2.142 -10.614 1.00 0.00 H new ATOM 0 HG SER A 35 17.166 0.350 -11.541 1.00 0.00 H new ATOM 547 N ASP A 36 14.013 -0.371 -7.585 1.00 0.00 N ATOM 548 CA ASP A 36 12.789 -1.084 -7.245 1.00 0.00 C ATOM 549 C ASP A 36 11.651 -0.330 -7.863 1.00 0.00 C ATOM 550 O ASP A 36 11.545 0.888 -7.711 1.00 0.00 O ATOM 551 CB ASP A 36 12.560 -1.170 -5.735 1.00 0.00 C ATOM 552 CG ASP A 36 13.088 -2.480 -5.162 1.00 0.00 C ATOM 553 OD1 ASP A 36 13.115 -3.464 -5.876 1.00 0.00 O ATOM 554 OD2 ASP A 36 13.441 -2.486 -3.996 1.00 0.00 O ATOM 0 H ASP A 36 14.575 -0.073 -6.788 1.00 0.00 H new ATOM 0 HA ASP A 36 12.864 -2.106 -7.617 1.00 0.00 H new ATOM 0 HB2 ASP A 36 13.053 -0.332 -5.243 1.00 0.00 H new ATOM 0 HB3 ASP A 36 11.495 -1.082 -5.522 1.00 0.00 H new ATOM 559 N VAL A 37 10.823 -1.041 -8.575 1.00 0.00 N ATOM 560 CA VAL A 37 9.717 -0.424 -9.249 1.00 0.00 C ATOM 561 C VAL A 37 8.412 -0.819 -8.593 1.00 0.00 C ATOM 562 O VAL A 37 8.002 -1.985 -8.619 1.00 0.00 O ATOM 563 CB VAL A 37 9.738 -0.820 -10.723 1.00 0.00 C ATOM 564 CG1 VAL A 37 9.586 0.433 -11.587 1.00 0.00 C ATOM 565 CG2 VAL A 37 11.078 -1.490 -11.054 1.00 0.00 C ATOM 0 H VAL A 37 10.894 -2.050 -8.704 1.00 0.00 H new ATOM 0 HA VAL A 37 9.806 0.660 -9.178 1.00 0.00 H new ATOM 0 HB VAL A 37 8.919 -1.511 -10.922 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.601 0.153 -12.640 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.640 0.922 -11.355 1.00 0.00 H new ATOM 0 HG13 VAL A 37 10.409 1.118 -11.382 1.00 0.00 H new ATOM 0 HG21 VAL A 37 11.093 -1.773 -12.107 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.892 -0.794 -10.854 1.00 0.00 H new ATOM 0 HG23 VAL A 37 11.202 -2.380 -10.437 1.00 0.00 H new ATOM 575 N TRP A 38 7.776 0.164 -7.994 1.00 0.00 N ATOM 576 CA TRP A 38 6.524 -0.055 -7.308 1.00 0.00 C ATOM 577 C TRP A 38 5.352 0.316 -8.194 1.00 0.00 C ATOM 578 O TRP A 38 5.484 1.154 -9.087 1.00 0.00 O ATOM 579 CB TRP A 38 6.485 0.805 -6.051 1.00 0.00 C ATOM 580 CG TRP A 38 7.254 0.158 -4.965 1.00 0.00 C ATOM 581 CD1 TRP A 38 8.548 -0.228 -5.012 1.00 0.00 C ATOM 582 CD2 TRP A 38 6.774 -0.166 -3.653 1.00 0.00 C ATOM 583 NE1 TRP A 38 8.884 -0.779 -3.788 1.00 0.00 N ATOM 584 CE2 TRP A 38 7.814 -0.766 -2.916 1.00 0.00 C ATOM 585 CE3 TRP A 38 5.532 0.003 -3.051 1.00 0.00 C ATOM 586 CZ2 TRP A 38 7.619 -1.183 -1.601 1.00 0.00 C ATOM 587 CZ3 TRP A 38 5.322 -0.408 -1.744 1.00 0.00 C ATOM 588 CH2 TRP A 38 6.360 -1.005 -1.008 1.00 0.00 C ATOM 0 H TRP A 38 8.109 1.128 -7.969 1.00 0.00 H new ATOM 0 HA TRP A 38 6.449 -1.111 -7.050 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.900 1.791 -6.263 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.452 0.955 -5.736 1.00 0.00 H new ATOM 0 HD1 TRP A 38 9.208 -0.124 -5.861 1.00 0.00 H new ATOM 0 HE1 TRP A 38 9.807 -1.148 -3.559 1.00 0.00 H new ATOM 0 HE3 TRP A 38 4.725 0.458 -3.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.426 -1.637 -1.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 4.353 -0.268 -1.288 1.00 0.00 H new ATOM 0 HH2 TRP A 38 6.189 -1.325 0.009 1.00 0.00 H new ATOM 599 N LEU A 39 4.200 -0.275 -7.912 1.00 0.00 N ATOM 600 CA LEU A 39 2.993 0.035 -8.657 1.00 0.00 C ATOM 601 C LEU A 39 2.068 0.843 -7.781 1.00 0.00 C ATOM 602 O LEU A 39 1.866 0.530 -6.606 1.00 0.00 O ATOM 603 CB LEU A 39 2.259 -1.225 -9.119 1.00 0.00 C ATOM 604 CG LEU A 39 0.907 -0.832 -9.713 1.00 0.00 C ATOM 605 CD1 LEU A 39 1.115 -0.075 -11.026 1.00 0.00 C ATOM 606 CD2 LEU A 39 0.120 -2.090 -9.989 1.00 0.00 C ATOM 0 H LEU A 39 4.078 -0.969 -7.175 1.00 0.00 H new ATOM 0 HA LEU A 39 3.286 0.597 -9.544 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.855 -1.755 -9.862 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.116 -1.905 -8.279 1.00 0.00 H new ATOM 0 HG LEU A 39 0.371 -0.192 -9.012 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.147 0.202 -11.444 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.700 0.825 -10.838 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.646 -0.712 -11.733 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.849 -1.827 -10.414 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.668 -2.715 -10.694 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -0.028 -2.638 -9.058 1.00 0.00 H new ATOM 618 N ALA A 40 1.488 1.858 -8.371 1.00 0.00 N ATOM 619 CA ALA A 40 0.553 2.698 -7.660 1.00 0.00 C ATOM 620 C ALA A 40 -0.840 2.276 -8.066 1.00 0.00 C ATOM 621 O ALA A 40 -1.737 2.130 -7.236 1.00 0.00 O ATOM 622 CB ALA A 40 0.808 4.158 -8.003 1.00 0.00 C ATOM 0 H ALA A 40 1.646 2.124 -9.343 1.00 0.00 H new ATOM 0 HA ALA A 40 0.670 2.590 -6.582 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.100 4.787 -7.464 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.824 4.427 -7.716 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.683 4.307 -9.075 1.00 0.00 H new ATOM 628 N ASP A 41 -0.987 2.030 -9.358 1.00 0.00 N ATOM 629 CA ASP A 41 -2.244 1.562 -9.907 1.00 0.00 C ATOM 630 C ASP A 41 -2.436 0.113 -9.517 1.00 0.00 C ATOM 631 O ASP A 41 -2.532 -0.734 -10.381 1.00 0.00 O ATOM 632 CB ASP A 41 -2.216 1.643 -11.438 1.00 0.00 C ATOM 633 CG ASP A 41 -3.633 1.743 -11.995 1.00 0.00 C ATOM 634 OD1 ASP A 41 -4.543 1.220 -11.372 1.00 0.00 O ATOM 635 OD2 ASP A 41 -3.789 2.332 -13.045 1.00 0.00 O ATOM 0 H ASP A 41 -0.245 2.148 -10.048 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.053 2.183 -9.521 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -1.634 2.510 -11.751 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -1.720 0.762 -11.845 1.00 0.00 H new ATOM 640 N GLU A 42 -2.444 -0.181 -8.227 1.00 0.00 N ATOM 641 CA GLU A 42 -2.578 -1.563 -7.774 1.00 0.00 C ATOM 642 C GLU A 42 -3.524 -2.362 -8.655 1.00 0.00 C ATOM 643 O GLU A 42 -3.299 -3.550 -8.897 1.00 0.00 O ATOM 644 CB GLU A 42 -3.008 -1.587 -6.318 1.00 0.00 C ATOM 645 CG GLU A 42 -1.754 -1.345 -5.474 1.00 0.00 C ATOM 646 CD GLU A 42 -2.096 -0.653 -4.154 1.00 0.00 C ATOM 647 OE1 GLU A 42 -3.186 -0.123 -4.038 1.00 0.00 O ATOM 648 OE2 GLU A 42 -1.258 -0.655 -3.274 1.00 0.00 O ATOM 0 H GLU A 42 -2.360 0.508 -7.479 1.00 0.00 H new ATOM 0 HA GLU A 42 -1.605 -2.047 -7.857 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -3.756 -0.819 -6.125 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.463 -2.545 -6.066 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.261 -2.296 -5.271 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.048 -0.733 -6.035 1.00 0.00 H new ATOM 655 N SER A 43 -4.540 -1.709 -9.183 1.00 0.00 N ATOM 656 CA SER A 43 -5.460 -2.369 -10.094 1.00 0.00 C ATOM 657 C SER A 43 -4.652 -3.039 -11.202 1.00 0.00 C ATOM 658 O SER A 43 -5.081 -4.000 -11.842 1.00 0.00 O ATOM 659 CB SER A 43 -6.360 -1.315 -10.723 1.00 0.00 C ATOM 660 OG SER A 43 -6.192 -0.077 -10.031 1.00 0.00 O ATOM 0 H SER A 43 -4.751 -0.728 -9.000 1.00 0.00 H new ATOM 0 HA SER A 43 -6.056 -3.108 -9.559 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.113 -1.192 -11.777 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.401 -1.634 -10.675 1.00 0.00 H new ATOM 0 HG SER A 43 -5.865 0.604 -10.655 1.00 0.00 H new ATOM 666 N GLN A 44 -3.483 -2.468 -11.417 1.00 0.00 N ATOM 667 CA GLN A 44 -2.555 -2.901 -12.437 1.00 0.00 C ATOM 668 C GLN A 44 -1.479 -3.822 -11.875 1.00 0.00 C ATOM 669 O GLN A 44 -0.674 -4.352 -12.627 1.00 0.00 O ATOM 670 CB GLN A 44 -1.886 -1.658 -13.020 1.00 0.00 C ATOM 671 CG GLN A 44 -2.919 -0.764 -13.715 1.00 0.00 C ATOM 672 CD GLN A 44 -3.512 -1.441 -14.951 1.00 0.00 C ATOM 673 OE1 GLN A 44 -3.442 -2.659 -15.094 1.00 0.00 O ATOM 674 NE2 GLN A 44 -4.098 -0.716 -15.859 1.00 0.00 N ATOM 0 H GLN A 44 -3.147 -1.673 -10.874 1.00 0.00 H new ATOM 0 HA GLN A 44 -3.105 -3.458 -13.195 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -1.390 -1.100 -12.226 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -1.115 -1.953 -13.732 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.718 -0.519 -13.015 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.450 0.176 -14.005 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.158 0.296 -15.743 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.497 -1.159 -16.686 1.00 0.00 H new ATOM 683 N ALA A 45 -1.453 -3.994 -10.561 1.00 0.00 N ATOM 684 CA ALA A 45 -0.441 -4.844 -9.922 1.00 0.00 C ATOM 685 C ALA A 45 -0.169 -6.064 -10.762 1.00 0.00 C ATOM 686 O ALA A 45 0.889 -6.205 -11.367 1.00 0.00 O ATOM 687 CB ALA A 45 -0.967 -5.302 -8.577 1.00 0.00 C ATOM 0 H ALA A 45 -2.113 -3.562 -9.915 1.00 0.00 H new ATOM 0 HA ALA A 45 0.479 -4.271 -9.809 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.224 -5.935 -8.092 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.169 -4.433 -7.950 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.888 -5.868 -8.720 1.00 0.00 H new ATOM 693 N GLU A 46 -1.167 -6.907 -10.813 1.00 0.00 N ATOM 694 CA GLU A 46 -1.118 -8.118 -11.598 1.00 0.00 C ATOM 695 C GLU A 46 -0.631 -7.793 -12.989 1.00 0.00 C ATOM 696 O GLU A 46 0.217 -8.487 -13.549 1.00 0.00 O ATOM 697 CB GLU A 46 -2.533 -8.660 -11.674 1.00 0.00 C ATOM 698 CG GLU A 46 -3.478 -7.516 -12.079 1.00 0.00 C ATOM 699 CD GLU A 46 -4.756 -7.592 -11.262 1.00 0.00 C ATOM 700 OE1 GLU A 46 -4.665 -7.523 -10.049 1.00 0.00 O ATOM 701 OE2 GLU A 46 -5.806 -7.719 -11.854 1.00 0.00 O ATOM 0 H GLU A 46 -2.044 -6.774 -10.309 1.00 0.00 H new ATOM 0 HA GLU A 46 -0.444 -8.848 -11.150 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -2.589 -9.471 -12.400 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -2.831 -9.074 -10.711 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -2.990 -6.555 -11.919 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -3.710 -7.583 -13.142 1.00 0.00 H new ATOM 708 N ARG A 47 -1.176 -6.712 -13.516 1.00 0.00 N ATOM 709 CA ARG A 47 -0.829 -6.231 -14.831 1.00 0.00 C ATOM 710 C ARG A 47 0.636 -5.928 -14.875 1.00 0.00 C ATOM 711 O ARG A 47 1.416 -6.652 -15.464 1.00 0.00 O ATOM 712 CB ARG A 47 -1.617 -4.960 -15.113 1.00 0.00 C ATOM 713 CG ARG A 47 -1.911 -4.850 -16.591 1.00 0.00 C ATOM 714 CD ARG A 47 -1.399 -3.500 -17.052 1.00 0.00 C ATOM 715 NE ARG A 47 -2.282 -2.943 -18.067 1.00 0.00 N ATOM 716 CZ ARG A 47 -2.579 -3.611 -19.179 1.00 0.00 C ATOM 717 NH1 ARG A 47 -1.935 -4.707 -19.489 1.00 0.00 N ATOM 718 NH2 ARG A 47 -3.487 -3.143 -19.984 1.00 0.00 N ATOM 0 H ARG A 47 -1.875 -6.144 -13.038 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.066 -6.987 -15.579 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -2.549 -4.968 -14.548 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -1.050 -4.090 -14.781 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.423 -5.655 -17.141 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.981 -4.940 -16.778 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -1.335 -2.819 -16.203 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.391 -3.604 -17.455 1.00 0.00 H new ATOM 0 HE ARG A 47 -2.683 -2.017 -17.922 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -1.198 -5.056 -18.876 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -2.170 -5.212 -20.343 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -3.965 -2.270 -19.761 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -3.721 -3.649 -20.838 1.00 0.00 H new ATOM 732 N VAL A 48 0.993 -4.873 -14.209 1.00 0.00 N ATOM 733 CA VAL A 48 2.361 -4.462 -14.123 1.00 0.00 C ATOM 734 C VAL A 48 3.235 -5.655 -13.839 1.00 0.00 C ATOM 735 O VAL A 48 4.109 -5.999 -14.634 1.00 0.00 O ATOM 736 CB VAL A 48 2.451 -3.432 -13.023 1.00 0.00 C ATOM 737 CG1 VAL A 48 3.851 -2.867 -12.999 1.00 0.00 C ATOM 738 CG2 VAL A 48 1.440 -2.347 -13.350 1.00 0.00 C ATOM 0 H VAL A 48 0.341 -4.270 -13.707 1.00 0.00 H new ATOM 0 HA VAL A 48 2.707 -4.027 -15.061 1.00 0.00 H new ATOM 0 HB VAL A 48 2.238 -3.861 -12.044 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.929 -2.121 -12.208 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.564 -3.670 -12.812 1.00 0.00 H new ATOM 0 HG13 VAL A 48 4.072 -2.402 -13.960 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.470 -1.578 -12.579 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.683 -1.903 -14.315 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.441 -2.781 -13.391 1.00 0.00 H new ATOM 748 N ARG A 49 2.978 -6.300 -12.722 1.00 0.00 N ATOM 749 CA ARG A 49 3.744 -7.480 -12.369 1.00 0.00 C ATOM 750 C ARG A 49 3.837 -8.405 -13.582 1.00 0.00 C ATOM 751 O ARG A 49 4.853 -9.063 -13.809 1.00 0.00 O ATOM 752 CB ARG A 49 3.083 -8.244 -11.221 1.00 0.00 C ATOM 753 CG ARG A 49 3.759 -7.907 -9.893 1.00 0.00 C ATOM 754 CD ARG A 49 3.509 -9.053 -8.906 1.00 0.00 C ATOM 755 NE ARG A 49 4.749 -9.437 -8.234 1.00 0.00 N ATOM 756 CZ ARG A 49 4.804 -10.503 -7.431 1.00 0.00 C ATOM 757 NH1 ARG A 49 3.733 -11.223 -7.221 1.00 0.00 N ATOM 758 NH2 ARG A 49 5.936 -10.828 -6.865 1.00 0.00 N ATOM 0 H ARG A 49 2.257 -6.035 -12.051 1.00 0.00 H new ATOM 0 HA ARG A 49 4.736 -7.159 -12.053 1.00 0.00 H new ATOM 0 HB2 ARG A 49 2.024 -7.991 -11.171 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.147 -9.316 -11.406 1.00 0.00 H new ATOM 0 HG2 ARG A 49 4.829 -7.763 -10.040 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.363 -6.973 -9.495 1.00 0.00 H new ATOM 0 HD2 ARG A 49 2.769 -8.748 -8.167 1.00 0.00 H new ATOM 0 HD3 ARG A 49 3.096 -9.912 -9.435 1.00 0.00 H new ATOM 0 HE ARG A 49 5.590 -8.879 -8.381 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.853 -10.971 -7.671 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.778 -12.037 -6.607 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.771 -10.269 -7.037 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.984 -11.641 -6.251 1.00 0.00 H new ATOM 772 N ALA A 50 2.760 -8.423 -14.361 1.00 0.00 N ATOM 773 CA ALA A 50 2.690 -9.237 -15.565 1.00 0.00 C ATOM 774 C ALA A 50 3.462 -8.547 -16.674 1.00 0.00 C ATOM 775 O ALA A 50 4.329 -9.139 -17.322 1.00 0.00 O ATOM 776 CB ALA A 50 1.226 -9.389 -16.003 1.00 0.00 C ATOM 0 H ALA A 50 1.918 -7.877 -14.176 1.00 0.00 H new ATOM 0 HA ALA A 50 3.116 -10.220 -15.362 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.178 -9.999 -16.905 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.657 -9.871 -15.208 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.803 -8.405 -16.207 1.00 0.00 H new ATOM 782 N GLU A 51 3.122 -7.284 -16.877 1.00 0.00 N ATOM 783 CA GLU A 51 3.749 -6.473 -17.893 1.00 0.00 C ATOM 784 C GLU A 51 5.227 -6.684 -17.902 1.00 0.00 C ATOM 785 O GLU A 51 5.784 -6.912 -18.954 1.00 0.00 O ATOM 786 CB GLU A 51 3.446 -4.995 -17.663 1.00 0.00 C ATOM 787 CG GLU A 51 1.938 -4.751 -17.811 1.00 0.00 C ATOM 788 CD GLU A 51 1.391 -5.417 -19.070 1.00 0.00 C ATOM 789 OE1 GLU A 51 2.098 -5.463 -20.063 1.00 0.00 O ATOM 790 OE2 GLU A 51 0.265 -5.879 -19.023 1.00 0.00 O ATOM 0 H GLU A 51 2.404 -6.798 -16.340 1.00 0.00 H new ATOM 0 HA GLU A 51 3.343 -6.775 -18.858 1.00 0.00 H new ATOM 0 HB2 GLU A 51 3.777 -4.696 -16.669 1.00 0.00 H new ATOM 0 HB3 GLU A 51 3.996 -4.385 -18.379 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.417 -5.139 -16.936 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.743 -3.679 -17.849 1.00 0.00 H new ATOM 797 N LEU A 52 5.870 -6.599 -16.748 1.00 0.00 N ATOM 798 CA LEU A 52 7.303 -6.772 -16.723 1.00 0.00 C ATOM 799 C LEU A 52 7.741 -7.830 -17.722 1.00 0.00 C ATOM 800 O LEU A 52 8.204 -7.503 -18.805 1.00 0.00 O ATOM 801 CB LEU A 52 7.811 -7.151 -15.345 1.00 0.00 C ATOM 802 CG LEU A 52 7.998 -5.911 -14.479 1.00 0.00 C ATOM 803 CD1 LEU A 52 9.295 -5.230 -14.895 1.00 0.00 C ATOM 804 CD2 LEU A 52 6.833 -4.932 -14.641 1.00 0.00 C ATOM 0 H LEU A 52 5.433 -6.417 -15.844 1.00 0.00 H new ATOM 0 HA LEU A 52 7.734 -5.809 -16.996 1.00 0.00 H new ATOM 0 HB2 LEU A 52 7.106 -7.831 -14.867 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.758 -7.684 -15.435 1.00 0.00 H new ATOM 0 HG LEU A 52 8.034 -6.213 -13.432 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.449 -4.338 -14.287 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.129 -5.917 -14.750 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.236 -4.947 -15.946 1.00 0.00 H new ATOM 0 HD21 LEU A 52 7.000 -4.060 -14.009 1.00 0.00 H new ATOM 0 HD22 LEU A 52 6.764 -4.618 -15.682 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.904 -5.420 -14.347 1.00 0.00 H new ATOM 816 N ALA A 53 7.599 -9.095 -17.354 1.00 0.00 N ATOM 817 CA ALA A 53 8.002 -10.187 -18.239 1.00 0.00 C ATOM 818 C ALA A 53 7.664 -9.885 -19.690 1.00 0.00 C ATOM 819 O ALA A 53 8.415 -10.248 -20.581 1.00 0.00 O ATOM 820 CB ALA A 53 7.310 -11.483 -17.834 1.00 0.00 C ATOM 0 H ALA A 53 7.212 -9.393 -16.458 1.00 0.00 H new ATOM 0 HA ALA A 53 9.082 -10.295 -18.144 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.621 -12.286 -18.503 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.584 -11.737 -16.810 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.230 -11.354 -17.899 1.00 0.00 H new ATOM 826 N ARG A 54 6.547 -9.207 -19.921 1.00 0.00 N ATOM 827 CA ARG A 54 6.152 -8.859 -21.291 1.00 0.00 C ATOM 828 C ARG A 54 6.933 -7.632 -21.715 1.00 0.00 C ATOM 829 O ARG A 54 7.362 -7.493 -22.855 1.00 0.00 O ATOM 830 CB ARG A 54 4.648 -8.561 -21.359 1.00 0.00 C ATOM 831 CG ARG A 54 3.875 -9.589 -20.525 1.00 0.00 C ATOM 832 CD ARG A 54 2.444 -9.093 -20.294 1.00 0.00 C ATOM 833 NE ARG A 54 1.651 -9.284 -21.507 1.00 0.00 N ATOM 834 CZ ARG A 54 1.214 -8.252 -22.241 1.00 0.00 C ATOM 835 NH1 ARG A 54 1.454 -7.021 -21.885 1.00 0.00 N ATOM 836 NH2 ARG A 54 0.548 -8.477 -23.333 1.00 0.00 N ATOM 0 H ARG A 54 5.904 -8.889 -19.195 1.00 0.00 H new ATOM 0 HA ARG A 54 6.365 -9.696 -21.956 1.00 0.00 H new ATOM 0 HB2 ARG A 54 4.450 -7.556 -20.987 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.309 -8.591 -22.394 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.859 -10.550 -21.038 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.375 -9.746 -19.569 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.991 -9.635 -19.464 1.00 0.00 H new ATOM 0 HD3 ARG A 54 2.455 -8.039 -20.018 1.00 0.00 H new ATOM 0 HE ARG A 54 1.423 -10.233 -21.804 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.983 -6.830 -21.034 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.113 -6.249 -22.457 1.00 0.00 H new ATOM 0 HH21 ARG A 54 0.360 -9.435 -23.628 1.00 0.00 H new ATOM 0 HH22 ARG A 54 0.213 -7.695 -23.896 1.00 0.00 H new ATOM 850 N PHE A 55 7.112 -6.776 -20.745 1.00 0.00 N ATOM 851 CA PHE A 55 7.835 -5.536 -20.879 1.00 0.00 C ATOM 852 C PHE A 55 9.316 -5.815 -21.066 1.00 0.00 C ATOM 853 O PHE A 55 10.058 -4.985 -21.575 1.00 0.00 O ATOM 854 CB PHE A 55 7.567 -4.734 -19.601 1.00 0.00 C ATOM 855 CG PHE A 55 8.736 -3.899 -19.202 1.00 0.00 C ATOM 856 CD1 PHE A 55 9.131 -2.849 -20.002 1.00 0.00 C ATOM 857 CD2 PHE A 55 9.419 -4.189 -18.027 1.00 0.00 C ATOM 858 CE1 PHE A 55 10.232 -2.074 -19.629 1.00 0.00 C ATOM 859 CE2 PHE A 55 10.512 -3.428 -17.646 1.00 0.00 C ATOM 860 CZ PHE A 55 10.930 -2.364 -18.449 1.00 0.00 C ATOM 0 H PHE A 55 6.746 -6.927 -19.805 1.00 0.00 H new ATOM 0 HA PHE A 55 7.510 -4.970 -21.752 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.699 -4.092 -19.753 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.319 -5.419 -18.790 1.00 0.00 H new ATOM 0 HD1 PHE A 55 8.593 -2.626 -20.912 1.00 0.00 H new ATOM 0 HD2 PHE A 55 9.096 -5.012 -17.407 1.00 0.00 H new ATOM 0 HE1 PHE A 55 10.546 -1.249 -20.252 1.00 0.00 H new ATOM 0 HE2 PHE A 55 11.039 -3.656 -16.731 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.785 -1.769 -18.162 1.00 0.00 H new ATOM 870 N LEU A 56 9.741 -6.987 -20.634 1.00 0.00 N ATOM 871 CA LEU A 56 11.135 -7.367 -20.747 1.00 0.00 C ATOM 872 C LEU A 56 11.419 -7.878 -22.142 1.00 0.00 C ATOM 873 O LEU A 56 12.292 -7.356 -22.840 1.00 0.00 O ATOM 874 CB LEU A 56 11.452 -8.440 -19.709 1.00 0.00 C ATOM 875 CG LEU A 56 10.849 -8.047 -18.370 1.00 0.00 C ATOM 876 CD1 LEU A 56 11.700 -8.606 -17.248 1.00 0.00 C ATOM 877 CD2 LEU A 56 10.770 -6.523 -18.261 1.00 0.00 C ATOM 0 H LEU A 56 9.142 -7.691 -20.202 1.00 0.00 H new ATOM 0 HA LEU A 56 11.767 -6.498 -20.564 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.052 -9.402 -20.031 1.00 0.00 H new ATOM 0 HB3 LEU A 56 12.531 -8.560 -19.612 1.00 0.00 H new ATOM 0 HG LEU A 56 9.842 -8.457 -18.293 1.00 0.00 H new ATOM 0 HD11 LEU A 56 11.267 -8.324 -16.288 1.00 0.00 H new ATOM 0 HD12 LEU A 56 11.735 -9.693 -17.325 1.00 0.00 H new ATOM 0 HD13 LEU A 56 12.710 -8.204 -17.323 1.00 0.00 H new ATOM 0 HD21 LEU A 56 10.337 -6.249 -17.299 1.00 0.00 H new ATOM 0 HD22 LEU A 56 11.771 -6.100 -18.342 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.145 -6.133 -19.064 1.00 0.00 H new ATOM 889 N GLU A 57 10.672 -8.886 -22.554 1.00 0.00 N ATOM 890 CA GLU A 57 10.855 -9.441 -23.882 1.00 0.00 C ATOM 891 C GLU A 57 10.082 -8.628 -24.900 1.00 0.00 C ATOM 892 O GLU A 57 10.226 -8.840 -26.105 1.00 0.00 O ATOM 893 CB GLU A 57 10.354 -10.887 -23.959 1.00 0.00 C ATOM 894 CG GLU A 57 9.378 -11.188 -22.817 1.00 0.00 C ATOM 895 CD GLU A 57 8.583 -12.445 -23.142 1.00 0.00 C ATOM 896 OE1 GLU A 57 9.182 -13.409 -23.583 1.00 0.00 O ATOM 897 OE2 GLU A 57 7.382 -12.424 -22.966 1.00 0.00 O ATOM 0 H GLU A 57 9.943 -9.332 -21.997 1.00 0.00 H new ATOM 0 HA GLU A 57 11.923 -9.414 -24.096 1.00 0.00 H new ATOM 0 HB2 GLU A 57 9.862 -11.055 -24.917 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.200 -11.573 -23.910 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.925 -11.323 -21.884 1.00 0.00 H new ATOM 0 HG3 GLU A 57 8.702 -10.345 -22.671 1.00 0.00 H new ATOM 904 N ASN A 58 9.229 -7.724 -24.436 1.00 0.00 N ATOM 905 CA ASN A 58 8.435 -6.951 -25.385 1.00 0.00 C ATOM 906 C ASN A 58 7.925 -5.634 -24.805 1.00 0.00 C ATOM 907 O ASN A 58 6.721 -5.372 -24.799 1.00 0.00 O ATOM 908 CB ASN A 58 7.248 -7.802 -25.842 1.00 0.00 C ATOM 909 CG ASN A 58 7.367 -8.133 -27.325 1.00 0.00 C ATOM 910 OD1 ASN A 58 6.421 -7.931 -28.091 1.00 0.00 O ATOM 911 ND2 ASN A 58 8.474 -8.637 -27.783 1.00 0.00 N ATOM 0 H ASN A 58 9.071 -7.512 -23.451 1.00 0.00 H new ATOM 0 HA ASN A 58 9.083 -6.695 -26.223 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.208 -8.723 -25.260 1.00 0.00 H new ATOM 0 HB3 ASN A 58 6.317 -7.267 -25.657 1.00 0.00 H new ATOM 0 HD21 ASN A 58 8.559 -8.865 -28.774 1.00 0.00 H new ATOM 0 HD22 ASN A 58 9.257 -8.805 -27.152 1.00 0.00 H new ATOM 918 N PRO A 59 8.808 -4.786 -24.362 1.00 0.00 N ATOM 919 CA PRO A 59 8.426 -3.457 -23.819 1.00 0.00 C ATOM 920 C PRO A 59 7.811 -2.599 -24.914 1.00 0.00 C ATOM 921 O PRO A 59 7.296 -3.122 -25.904 1.00 0.00 O ATOM 922 CB PRO A 59 9.756 -2.849 -23.344 1.00 0.00 C ATOM 923 CG PRO A 59 10.822 -3.610 -24.057 1.00 0.00 C ATOM 924 CD PRO A 59 10.255 -5.000 -24.322 1.00 0.00 C ATOM 0 HA PRO A 59 7.688 -3.524 -23.020 1.00 0.00 H new ATOM 0 HB2 PRO A 59 9.808 -1.786 -23.581 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.865 -2.941 -22.263 1.00 0.00 H new ATOM 0 HG2 PRO A 59 11.093 -3.117 -24.990 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.727 -3.669 -23.453 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.625 -5.410 -25.262 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.534 -5.702 -23.536 1.00 0.00 H new ATOM 932 N ALA A 60 7.906 -1.287 -24.759 1.00 0.00 N ATOM 933 CA ALA A 60 7.401 -0.370 -25.769 1.00 0.00 C ATOM 934 C ALA A 60 5.879 -0.419 -25.877 1.00 0.00 C ATOM 935 O ALA A 60 5.207 0.610 -25.761 1.00 0.00 O ATOM 936 CB ALA A 60 8.027 -0.730 -27.122 1.00 0.00 C ATOM 0 H ALA A 60 8.326 -0.835 -23.947 1.00 0.00 H new ATOM 0 HA ALA A 60 7.674 0.644 -25.477 1.00 0.00 H new ATOM 0 HB1 ALA A 60 7.656 -0.049 -27.888 1.00 0.00 H new ATOM 0 HB2 ALA A 60 9.112 -0.644 -27.055 1.00 0.00 H new ATOM 0 HB3 ALA A 60 7.759 -1.753 -27.386 1.00 0.00 H new ATOM 942 N ASP A 61 5.343 -1.605 -26.120 1.00 0.00 N ATOM 943 CA ASP A 61 3.898 -1.760 -26.267 1.00 0.00 C ATOM 944 C ASP A 61 3.274 -2.397 -25.029 1.00 0.00 C ATOM 945 O ASP A 61 3.884 -2.452 -23.956 1.00 0.00 O ATOM 946 CB ASP A 61 3.590 -2.623 -27.500 1.00 0.00 C ATOM 947 CG ASP A 61 2.170 -2.362 -27.981 1.00 0.00 C ATOM 948 OD1 ASP A 61 1.992 -1.481 -28.796 1.00 0.00 O ATOM 949 OD2 ASP A 61 1.273 -3.041 -27.518 1.00 0.00 O ATOM 0 H ASP A 61 5.877 -2.468 -26.219 1.00 0.00 H new ATOM 0 HA ASP A 61 3.466 -0.767 -26.391 1.00 0.00 H new ATOM 0 HB2 ASP A 61 4.299 -2.398 -28.297 1.00 0.00 H new ATOM 0 HB3 ASP A 61 3.711 -3.678 -27.254 1.00 0.00 H new ATOM 954 N LEU A 62 2.052 -2.880 -25.206 1.00 0.00 N ATOM 955 CA LEU A 62 1.302 -3.531 -24.149 1.00 0.00 C ATOM 956 C LEU A 62 0.999 -4.961 -24.571 1.00 0.00 C ATOM 957 O LEU A 62 0.694 -5.820 -23.741 1.00 0.00 O ATOM 958 CB LEU A 62 -0.010 -2.775 -23.911 1.00 0.00 C ATOM 959 CG LEU A 62 -0.678 -3.256 -22.622 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.229 -2.953 -21.428 1.00 0.00 C ATOM 961 CD2 LEU A 62 -2.006 -2.517 -22.450 1.00 0.00 C ATOM 0 H LEU A 62 1.553 -2.829 -26.094 1.00 0.00 H new ATOM 0 HA LEU A 62 1.885 -3.533 -23.228 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.186 -1.705 -23.849 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.683 -2.927 -24.755 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.852 -4.331 -22.676 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.250 -3.297 -20.511 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.182 -3.467 -21.555 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.402 -1.879 -21.366 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -2.492 -2.851 -21.534 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -1.821 -1.444 -22.392 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -2.653 -2.728 -23.302 1.00 0.00 H new ATOM 973 N ASP A 63 1.083 -5.207 -25.875 1.00 0.00 N ATOM 974 CA ASP A 63 0.820 -6.534 -26.415 1.00 0.00 C ATOM 975 C ASP A 63 1.552 -6.714 -27.742 1.00 0.00 C ATOM 976 O ASP A 63 2.532 -7.426 -27.764 1.00 0.00 O ATOM 977 CB ASP A 63 -0.685 -6.732 -26.621 1.00 0.00 C ATOM 978 CG ASP A 63 -1.101 -8.103 -26.115 1.00 0.00 C ATOM 979 OD1 ASP A 63 -1.386 -8.214 -24.938 1.00 0.00 O ATOM 980 OD2 ASP A 63 -1.129 -9.025 -26.907 1.00 0.00 O ATOM 0 H ASP A 63 1.330 -4.507 -26.574 1.00 0.00 H new ATOM 0 HA ASP A 63 1.181 -7.278 -25.705 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.238 -5.956 -26.092 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.932 -6.635 -27.678 1.00 0.00 H new TER 985 ASP A 63