USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 471 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 48 THR OG1 : rot 158:sc= -1.4! USER MOD Set 1.2: A 50 ASN : amide:sc= -17.5! C(o=-19!,f=-9.5!) USER MOD Single : A 1 MET CE :methyl -107:sc= -5.67! (180deg=-10.2!) USER MOD Single : A 1 MET N :NH3+ -154:sc= 0.936 (180deg=0.415) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -1.59! K(o=-1.6!,f=0.45) USER MOD Single : A 14 LYS NZ :NH3+ -115:sc= -1.74! (180deg=-3.84!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= -0.179 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -121:sc= -3.57! (180deg=-6.68!) USER MOD Single : A 29 ASN : amide:sc= -2.11! C(o=-2.1!,f=-8.5!) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc=-0.00198 (180deg=-0.139) USER MOD Single : A 32 SER OG : rot -32:sc= 1.03 USER MOD Single : A 33 ASN : amide:sc= -6.75! C(o=-6.7!,f=-2.5!) USER MOD Single : A 41 LYS NZ :NH3+ 177:sc= -9.46! (180deg=-9.87!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.00391 USER MOD Single : A 44 THR OG1 : rot -49:sc= 0.299 USER MOD Single : A 52 TYR OH : rot 165:sc= 0 USER MOD Single : A 53 ASN : amide:sc= -26! C(o=-26!,f=-21!) USER MOD Single : A 54 LYS NZ :NH3+ 155:sc= 0.195 (180deg=0.111) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.0279 USER MOD Single : A 58 THR OG1 : rot 179:sc= -1.91! USER MOD Single : A 59 ASN : amide:sc= -0.78 K(o=-0.78,f=-7!) USER MOD Single : A 62 ASN : amide:sc= -11.5! C(o=-11!,f=-20!) USER MOD Single : A 63 THR OG1 : rot -67:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -8.723 14.161 -9.614 1.00 0.00 N ATOM 2 CA MET A 1 -9.829 13.524 -10.374 1.00 0.00 C ATOM 3 C MET A 1 -10.481 12.407 -9.565 1.00 0.00 C ATOM 4 O MET A 1 -10.340 12.347 -8.343 1.00 0.00 O ATOM 5 CB MET A 1 -9.265 12.968 -11.684 1.00 0.00 C ATOM 6 CG MET A 1 -8.561 11.631 -11.525 1.00 0.00 C ATOM 7 SD MET A 1 -6.911 11.796 -10.815 1.00 0.00 S ATOM 8 CE MET A 1 -6.860 10.359 -9.748 1.00 0.00 C ATOM 0 H1 MET A 1 -8.592 15.138 -9.945 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.957 14.167 -8.601 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.845 13.624 -9.764 1.00 0.00 H new ATOM 0 HA MET A 1 -10.596 14.270 -10.582 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.078 12.858 -12.402 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.565 13.690 -12.104 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.163 10.981 -10.890 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.487 11.146 -12.498 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.942 10.675 -8.708 1.00 0.00 H new ATOM 0 HE2 MET A 1 -7.689 9.695 -9.992 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.918 9.831 -9.893 1.00 0.00 H new ATOM 20 N GLU A 2 -11.198 11.523 -10.253 1.00 0.00 N ATOM 21 CA GLU A 2 -11.875 10.411 -9.597 1.00 0.00 C ATOM 22 C GLU A 2 -11.091 9.113 -9.770 1.00 0.00 C ATOM 23 O GLU A 2 -10.363 8.939 -10.748 1.00 0.00 O ATOM 24 CB GLU A 2 -13.286 10.246 -10.163 1.00 0.00 C ATOM 25 CG GLU A 2 -13.698 11.364 -11.107 1.00 0.00 C ATOM 26 CD GLU A 2 -15.044 11.111 -11.758 1.00 0.00 C ATOM 27 OE1 GLU A 2 -15.104 10.286 -12.694 1.00 0.00 O ATOM 28 OE2 GLU A 2 -16.037 11.737 -11.332 1.00 0.00 O ATOM 0 H GLU A 2 -11.325 11.556 -11.265 1.00 0.00 H new ATOM 0 HA GLU A 2 -11.938 10.634 -8.532 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.347 9.295 -10.691 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.996 10.199 -9.338 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.736 12.304 -10.556 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -12.940 11.479 -11.882 1.00 0.00 H new ATOM 35 N CYS A 3 -11.248 8.203 -8.813 1.00 0.00 N ATOM 36 CA CYS A 3 -10.560 6.918 -8.855 1.00 0.00 C ATOM 37 C CYS A 3 -11.558 5.775 -9.013 1.00 0.00 C ATOM 38 O CYS A 3 -12.749 6.002 -9.227 1.00 0.00 O ATOM 39 CB CYS A 3 -9.733 6.715 -7.584 1.00 0.00 C ATOM 40 SG CYS A 3 -8.115 7.554 -7.604 1.00 0.00 S ATOM 0 H CYS A 3 -11.847 8.333 -7.998 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.893 6.919 -9.717 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.306 7.075 -6.730 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.574 5.647 -7.434 1.00 0.00 H new ATOM 45 N TYR A 4 -11.064 4.545 -8.905 1.00 0.00 N ATOM 46 CA TYR A 4 -11.912 3.366 -9.037 1.00 0.00 C ATOM 47 C TYR A 4 -11.746 2.438 -7.836 1.00 0.00 C ATOM 48 O TYR A 4 -10.773 1.689 -7.748 1.00 0.00 O ATOM 49 CB TYR A 4 -11.577 2.614 -10.325 1.00 0.00 C ATOM 50 CG TYR A 4 -12.734 2.522 -11.295 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.011 2.199 -10.852 1.00 0.00 C ATOM 52 CD2 TYR A 4 -12.550 2.758 -12.651 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.071 2.114 -11.735 1.00 0.00 C ATOM 54 CE2 TYR A 4 -13.605 2.676 -13.540 1.00 0.00 C ATOM 55 CZ TYR A 4 -14.863 2.353 -13.077 1.00 0.00 C ATOM 56 OH TYR A 4 -15.917 2.269 -13.958 1.00 0.00 O ATOM 0 H TYR A 4 -10.081 4.339 -8.726 1.00 0.00 H new ATOM 0 HA TYR A 4 -12.949 3.698 -9.076 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -10.740 3.110 -10.817 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.246 1.607 -10.071 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.178 2.012 -9.802 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -11.566 3.010 -13.017 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.058 1.862 -11.375 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -13.445 2.864 -14.591 1.00 0.00 H new ATOM 0 HH TYR A 4 -15.602 2.467 -14.865 1.00 0.00 H new ATOM 66 N ARG A 5 -12.704 2.491 -6.915 1.00 0.00 N ATOM 67 CA ARG A 5 -12.666 1.654 -5.721 1.00 0.00 C ATOM 68 C ARG A 5 -13.495 0.389 -5.920 1.00 0.00 C ATOM 69 O ARG A 5 -14.255 0.279 -6.882 1.00 0.00 O ATOM 70 CB ARG A 5 -13.183 2.434 -4.511 1.00 0.00 C ATOM 71 CG ARG A 5 -14.667 2.757 -4.586 1.00 0.00 C ATOM 72 CD ARG A 5 -14.904 4.181 -5.064 1.00 0.00 C ATOM 73 NE ARG A 5 -15.885 4.879 -4.239 1.00 0.00 N ATOM 74 CZ ARG A 5 -15.677 5.205 -2.967 1.00 0.00 C ATOM 75 NH1 ARG A 5 -14.530 4.895 -2.379 1.00 0.00 N ATOM 76 NH2 ARG A 5 -16.617 5.841 -2.282 1.00 0.00 N ATOM 0 H ARG A 5 -13.516 3.105 -6.973 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.631 1.364 -5.541 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.990 1.856 -3.607 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.621 3.364 -4.421 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -15.159 2.058 -5.263 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -15.120 2.622 -3.604 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.962 4.730 -5.050 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.247 4.164 -6.098 1.00 0.00 H new ATOM 0 HE ARG A 5 -16.779 5.130 -4.661 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.805 4.405 -2.903 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.373 5.146 -1.403 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -17.501 6.081 -2.731 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -16.456 6.091 -1.306 1.00 0.00 H new ATOM 90 N CYS A 6 -13.345 -0.562 -5.004 1.00 0.00 N ATOM 91 CA CYS A 6 -14.082 -1.819 -5.080 1.00 0.00 C ATOM 92 C CYS A 6 -15.062 -1.946 -3.918 1.00 0.00 C ATOM 93 O CYS A 6 -14.670 -1.880 -2.753 1.00 0.00 O ATOM 94 CB CYS A 6 -13.114 -3.003 -5.078 1.00 0.00 C ATOM 95 SG CYS A 6 -13.777 -4.508 -5.864 1.00 0.00 S ATOM 0 H CYS A 6 -12.721 -0.487 -4.201 1.00 0.00 H new ATOM 0 HA CYS A 6 -14.648 -1.824 -6.011 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.198 -2.711 -5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.841 -3.234 -4.048 1.00 0.00 H new ATOM 100 N GLY A 7 -16.338 -2.130 -4.243 1.00 0.00 N ATOM 101 CA GLY A 7 -17.353 -2.263 -3.215 1.00 0.00 C ATOM 102 C GLY A 7 -17.287 -3.600 -2.503 1.00 0.00 C ATOM 103 O GLY A 7 -16.223 -4.013 -2.041 1.00 0.00 O ATOM 0 H GLY A 7 -16.687 -2.189 -5.200 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.235 -1.461 -2.486 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.339 -2.143 -3.665 1.00 0.00 H new ATOM 107 N VAL A 8 -18.425 -4.278 -2.415 1.00 0.00 N ATOM 108 CA VAL A 8 -18.492 -5.576 -1.754 1.00 0.00 C ATOM 109 C VAL A 8 -18.946 -6.664 -2.721 1.00 0.00 C ATOM 110 O VAL A 8 -18.763 -7.854 -2.464 1.00 0.00 O ATOM 111 CB VAL A 8 -19.452 -5.546 -0.550 1.00 0.00 C ATOM 112 CG1 VAL A 8 -18.853 -6.297 0.630 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.781 -4.111 -0.167 1.00 0.00 C ATOM 0 H VAL A 8 -19.314 -3.951 -2.793 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.485 -5.802 -1.402 1.00 0.00 H new ATOM 0 HB VAL A 8 -20.379 -6.044 -0.834 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -19.546 -6.265 1.471 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -18.673 -7.334 0.348 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -17.911 -5.831 0.918 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.460 -4.109 0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -18.864 -3.586 0.099 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -20.255 -3.609 -1.010 1.00 0.00 H new ATOM 123 N SER A 9 -19.537 -6.248 -3.837 1.00 0.00 N ATOM 124 CA SER A 9 -20.018 -7.188 -4.843 1.00 0.00 C ATOM 125 C SER A 9 -19.551 -6.780 -6.236 1.00 0.00 C ATOM 126 O SER A 9 -19.850 -7.452 -7.224 1.00 0.00 O ATOM 127 CB SER A 9 -21.545 -7.270 -4.808 1.00 0.00 C ATOM 128 OG SER A 9 -21.999 -8.530 -5.269 1.00 0.00 O ATOM 0 H SER A 9 -19.694 -5.267 -4.067 1.00 0.00 H new ATOM 0 HA SER A 9 -19.604 -8.170 -4.613 1.00 0.00 H new ATOM 0 HB2 SER A 9 -21.898 -7.103 -3.790 1.00 0.00 H new ATOM 0 HB3 SER A 9 -21.969 -6.479 -5.426 1.00 0.00 H new ATOM 0 HG SER A 9 -22.978 -8.557 -5.235 1.00 0.00 H new ATOM 134 N GLY A 10 -18.816 -5.676 -6.310 1.00 0.00 N ATOM 135 CA GLY A 10 -18.320 -5.198 -7.586 1.00 0.00 C ATOM 136 C GLY A 10 -16.971 -4.514 -7.465 1.00 0.00 C ATOM 137 O GLY A 10 -16.493 -4.262 -6.359 1.00 0.00 O ATOM 0 H GLY A 10 -18.555 -5.103 -5.508 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.238 -6.036 -8.278 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -19.040 -4.501 -8.014 1.00 0.00 H new ATOM 141 N CYS A 11 -16.357 -4.213 -8.606 1.00 0.00 N ATOM 142 CA CYS A 11 -15.056 -3.554 -8.622 1.00 0.00 C ATOM 143 C CYS A 11 -15.018 -2.451 -9.676 1.00 0.00 C ATOM 144 O CYS A 11 -13.991 -2.228 -10.316 1.00 0.00 O ATOM 145 CB CYS A 11 -13.949 -4.574 -8.893 1.00 0.00 C ATOM 146 SG CYS A 11 -12.697 -4.678 -7.573 1.00 0.00 S ATOM 0 H CYS A 11 -16.739 -4.415 -9.530 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.892 -3.102 -7.644 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.400 -5.557 -9.030 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.454 -4.317 -9.830 1.00 0.00 H new ATOM 151 N HIS A 12 -16.143 -1.765 -9.847 1.00 0.00 N ATOM 152 CA HIS A 12 -16.238 -0.684 -10.822 1.00 0.00 C ATOM 153 C HIS A 12 -16.911 0.539 -10.209 1.00 0.00 C ATOM 154 O HIS A 12 -17.882 1.064 -10.753 1.00 0.00 O ATOM 155 CB HIS A 12 -17.019 -1.146 -12.053 1.00 0.00 C ATOM 156 CG HIS A 12 -16.147 -1.646 -13.164 1.00 0.00 C ATOM 157 ND1 HIS A 12 -16.535 -1.642 -14.487 1.00 0.00 N ATOM 158 CD2 HIS A 12 -14.896 -2.167 -13.142 1.00 0.00 C ATOM 159 CE1 HIS A 12 -15.563 -2.138 -15.231 1.00 0.00 C ATOM 160 NE2 HIS A 12 -14.558 -2.463 -14.440 1.00 0.00 N ATOM 0 H HIS A 12 -17.001 -1.938 -9.324 1.00 0.00 H new ATOM 0 HA HIS A 12 -15.227 -0.410 -11.124 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -17.709 -1.937 -11.759 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -17.623 -0.317 -12.422 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -14.280 -2.321 -12.268 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -15.587 -2.257 -16.304 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.673 -2.869 -14.744 1.00 0.00 H new ATOM 169 N LEU A 13 -16.393 0.982 -9.067 1.00 0.00 N ATOM 170 CA LEU A 13 -16.942 2.134 -8.372 1.00 0.00 C ATOM 171 C LEU A 13 -16.128 3.391 -8.660 1.00 0.00 C ATOM 172 O LEU A 13 -14.909 3.403 -8.499 1.00 0.00 O ATOM 173 CB LEU A 13 -16.959 1.859 -6.873 1.00 0.00 C ATOM 174 CG LEU A 13 -17.868 0.714 -6.424 1.00 0.00 C ATOM 175 CD1 LEU A 13 -18.963 1.231 -5.504 1.00 0.00 C ATOM 176 CD2 LEU A 13 -18.473 -0.007 -7.621 1.00 0.00 C ATOM 0 H LEU A 13 -15.590 0.556 -8.604 1.00 0.00 H new ATOM 0 HA LEU A 13 -17.958 2.302 -8.729 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -15.941 1.640 -6.550 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.268 2.769 -6.358 1.00 0.00 H new ATOM 0 HG LEU A 13 -17.259 -0.002 -5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -19.600 0.402 -5.195 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -18.512 1.690 -4.624 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -19.563 1.972 -6.033 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -19.115 -0.816 -7.272 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -19.063 0.696 -8.209 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -17.675 -0.418 -8.240 1.00 0.00 H new ATOM 188 N LYS A 14 -16.808 4.449 -9.088 1.00 0.00 N ATOM 189 CA LYS A 14 -16.150 5.707 -9.396 1.00 0.00 C ATOM 190 C LYS A 14 -16.312 6.701 -8.250 1.00 0.00 C ATOM 191 O LYS A 14 -17.417 7.172 -7.977 1.00 0.00 O ATOM 192 CB LYS A 14 -16.730 6.291 -10.681 1.00 0.00 C ATOM 193 CG LYS A 14 -17.060 7.769 -10.582 1.00 0.00 C ATOM 194 CD LYS A 14 -18.373 8.092 -11.274 1.00 0.00 C ATOM 195 CE LYS A 14 -18.463 7.424 -12.637 1.00 0.00 C ATOM 196 NZ LYS A 14 -19.149 6.106 -12.565 1.00 0.00 N ATOM 0 H LYS A 14 -17.818 4.457 -9.229 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.086 5.516 -9.533 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.018 6.140 -11.493 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.634 5.742 -10.944 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.118 8.061 -9.533 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.257 8.353 -11.031 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.205 7.763 -10.651 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.469 9.172 -11.390 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -19.000 8.076 -13.326 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -17.460 7.290 -13.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -18.478 5.351 -12.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -19.503 5.951 -11.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -19.946 6.093 -13.232 1.00 0.00 H new ATOM 210 N ILE A 15 -15.208 7.015 -7.581 1.00 0.00 N ATOM 211 CA ILE A 15 -15.233 7.952 -6.464 1.00 0.00 C ATOM 212 C ILE A 15 -14.492 9.241 -6.806 1.00 0.00 C ATOM 213 O ILE A 15 -13.717 9.289 -7.761 1.00 0.00 O ATOM 214 CB ILE A 15 -14.604 7.336 -5.200 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.272 8.430 -4.184 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.356 6.543 -5.561 1.00 0.00 C ATOM 217 CD1 ILE A 15 -12.939 9.103 -4.434 1.00 0.00 C ATOM 0 H ILE A 15 -14.285 6.635 -7.793 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.281 8.179 -6.269 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.325 6.654 -4.749 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -15.059 9.183 -4.203 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.269 7.997 -3.184 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.923 6.114 -4.657 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.621 5.742 -6.252 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.629 7.204 -6.033 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.769 9.867 -3.676 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.142 8.361 -4.386 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.944 9.566 -5.421 1.00 0.00 H new ATOM 229 N THR A 16 -14.738 10.284 -6.020 1.00 0.00 N ATOM 230 CA THR A 16 -14.094 11.574 -6.239 1.00 0.00 C ATOM 231 C THR A 16 -12.947 11.781 -5.254 1.00 0.00 C ATOM 232 O THR A 16 -13.100 11.559 -4.052 1.00 0.00 O ATOM 233 CB THR A 16 -15.111 12.707 -6.100 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.378 12.307 -6.592 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.709 13.966 -6.835 1.00 0.00 C ATOM 0 H THR A 16 -15.378 10.261 -5.226 1.00 0.00 H new ATOM 0 HA THR A 16 -13.689 11.583 -7.251 1.00 0.00 H new ATOM 0 HB THR A 16 -15.153 12.927 -5.033 1.00 0.00 H new ATOM 0 HG1 THR A 16 -17.015 13.045 -6.493 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.474 14.729 -6.695 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.759 14.329 -6.443 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.604 13.749 -7.898 1.00 0.00 H new ATOM 243 N CYS A 17 -11.799 12.204 -5.771 1.00 0.00 N ATOM 244 CA CYS A 17 -10.626 12.436 -4.936 1.00 0.00 C ATOM 245 C CYS A 17 -10.355 13.929 -4.777 1.00 0.00 C ATOM 246 O CYS A 17 -9.956 14.603 -5.727 1.00 0.00 O ATOM 247 CB CYS A 17 -9.403 11.744 -5.540 1.00 0.00 C ATOM 248 SG CYS A 17 -9.792 10.219 -6.457 1.00 0.00 S ATOM 0 H CYS A 17 -11.655 12.393 -6.763 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.824 12.017 -3.950 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.899 12.440 -6.210 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.701 11.506 -4.741 1.00 0.00 H new ATOM 253 N SER A 18 -10.573 14.438 -3.569 1.00 0.00 N ATOM 254 CA SER A 18 -10.350 15.851 -3.284 1.00 0.00 C ATOM 255 C SER A 18 -8.919 16.253 -3.623 1.00 0.00 C ATOM 256 O SER A 18 -8.063 15.400 -3.858 1.00 0.00 O ATOM 257 CB SER A 18 -10.643 16.149 -1.813 1.00 0.00 C ATOM 258 OG SER A 18 -10.506 17.532 -1.535 1.00 0.00 O ATOM 0 H SER A 18 -10.904 13.894 -2.772 1.00 0.00 H new ATOM 0 HA SER A 18 -11.029 16.434 -3.906 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.654 15.824 -1.567 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.962 15.579 -1.181 1.00 0.00 H new ATOM 0 HG SER A 18 -10.700 17.696 -0.589 1.00 0.00 H new ATOM 264 N ALA A 19 -8.666 17.557 -3.646 1.00 0.00 N ATOM 265 CA ALA A 19 -7.338 18.072 -3.957 1.00 0.00 C ATOM 266 C ALA A 19 -6.262 17.313 -3.187 1.00 0.00 C ATOM 267 O ALA A 19 -5.098 17.294 -3.584 1.00 0.00 O ATOM 268 CB ALA A 19 -7.263 19.558 -3.646 1.00 0.00 C ATOM 0 H ALA A 19 -9.363 18.276 -3.453 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.158 17.926 -5.022 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.266 19.929 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.001 20.093 -4.244 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.468 19.719 -2.588 1.00 0.00 H new ATOM 274 N GLU A 20 -6.662 16.685 -2.086 1.00 0.00 N ATOM 275 CA GLU A 20 -5.732 15.923 -1.262 1.00 0.00 C ATOM 276 C GLU A 20 -5.302 14.644 -1.972 1.00 0.00 C ATOM 277 O GLU A 20 -4.111 14.342 -2.062 1.00 0.00 O ATOM 278 CB GLU A 20 -6.371 15.582 0.084 1.00 0.00 C ATOM 279 CG GLU A 20 -5.543 16.020 1.279 1.00 0.00 C ATOM 280 CD GLU A 20 -4.693 14.897 1.842 1.00 0.00 C ATOM 281 OE1 GLU A 20 -4.658 13.813 1.223 1.00 0.00 O ATOM 282 OE2 GLU A 20 -4.064 15.101 2.900 1.00 0.00 O ATOM 0 H GLU A 20 -7.623 16.689 -1.744 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.849 16.538 -1.090 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.352 16.053 0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.531 14.505 0.138 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.897 16.847 0.985 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.206 16.395 2.059 1.00 0.00 H new ATOM 289 N GLU A 21 -6.278 13.896 -2.475 1.00 0.00 N ATOM 290 CA GLU A 21 -6.001 12.649 -3.177 1.00 0.00 C ATOM 291 C GLU A 21 -6.225 12.808 -4.678 1.00 0.00 C ATOM 292 O GLU A 21 -7.344 13.053 -5.127 1.00 0.00 O ATOM 293 CB GLU A 21 -6.891 11.531 -2.633 1.00 0.00 C ATOM 294 CG GLU A 21 -8.035 12.029 -1.767 1.00 0.00 C ATOM 295 CD GLU A 21 -9.003 10.925 -1.390 1.00 0.00 C ATOM 296 OE1 GLU A 21 -8.679 10.139 -0.474 1.00 0.00 O ATOM 297 OE2 GLU A 21 -10.084 10.846 -2.009 1.00 0.00 O ATOM 0 H GLU A 21 -7.268 14.132 -2.409 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.956 12.389 -3.011 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.300 10.965 -3.470 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.279 10.842 -2.051 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.631 12.478 -0.860 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.573 12.814 -2.298 1.00 0.00 H new ATOM 304 N THR A 22 -5.151 12.665 -5.449 1.00 0.00 N ATOM 305 CA THR A 22 -5.231 12.791 -6.900 1.00 0.00 C ATOM 306 C THR A 22 -4.670 11.549 -7.583 1.00 0.00 C ATOM 307 O THR A 22 -4.726 11.421 -8.807 1.00 0.00 O ATOM 308 CB THR A 22 -4.470 14.032 -7.366 1.00 0.00 C ATOM 309 OG1 THR A 22 -3.160 13.691 -7.785 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.347 15.097 -6.298 1.00 0.00 C ATOM 0 H THR A 22 -4.217 12.462 -5.094 1.00 0.00 H new ATOM 0 HA THR A 22 -6.281 12.893 -7.176 1.00 0.00 H new ATOM 0 HB THR A 22 -5.057 14.435 -8.192 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.690 14.499 -8.081 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.796 15.949 -6.696 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.341 15.420 -5.990 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.815 14.690 -5.438 1.00 0.00 H new ATOM 318 N PHE A 23 -4.129 10.636 -6.784 1.00 0.00 N ATOM 319 CA PHE A 23 -3.555 9.403 -7.303 1.00 0.00 C ATOM 320 C PHE A 23 -4.511 8.232 -7.103 1.00 0.00 C ATOM 321 O PHE A 23 -5.272 8.198 -6.137 1.00 0.00 O ATOM 322 CB PHE A 23 -2.226 9.112 -6.608 1.00 0.00 C ATOM 323 CG PHE A 23 -1.038 9.709 -7.307 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.946 11.078 -7.499 1.00 0.00 C ATOM 325 CD2 PHE A 23 -0.014 8.900 -7.771 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.147 11.629 -8.140 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.081 9.445 -8.413 1.00 0.00 C ATOM 328 CZ PHE A 23 1.162 10.812 -8.598 1.00 0.00 C ATOM 0 H PHE A 23 -4.077 10.729 -5.770 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.383 9.529 -8.372 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.267 9.495 -5.588 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.091 8.033 -6.538 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.737 11.722 -7.144 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.072 7.831 -7.629 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.208 12.698 -8.283 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.873 8.803 -8.770 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.017 11.241 -9.100 1.00 0.00 H new ATOM 338 N CYS A 24 -4.466 7.274 -8.022 1.00 0.00 N ATOM 339 CA CYS A 24 -5.326 6.101 -7.943 1.00 0.00 C ATOM 340 C CYS A 24 -4.504 4.842 -7.685 1.00 0.00 C ATOM 341 O CYS A 24 -3.883 4.298 -8.598 1.00 0.00 O ATOM 342 CB CYS A 24 -6.124 5.946 -9.239 1.00 0.00 C ATOM 343 SG CYS A 24 -7.414 7.211 -9.478 1.00 0.00 S ATOM 0 H CYS A 24 -3.843 7.287 -8.830 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.016 6.239 -7.111 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.435 5.982 -10.083 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.591 4.961 -9.250 1.00 0.00 H new ATOM 348 N TYR A 25 -4.501 4.387 -6.436 1.00 0.00 N ATOM 349 CA TYR A 25 -3.753 3.195 -6.060 1.00 0.00 C ATOM 350 C TYR A 25 -4.668 1.979 -5.959 1.00 0.00 C ATOM 351 O TYR A 25 -5.572 1.938 -5.124 1.00 0.00 O ATOM 352 CB TYR A 25 -3.036 3.420 -4.728 1.00 0.00 C ATOM 353 CG TYR A 25 -3.943 3.293 -3.524 1.00 0.00 C ATOM 354 CD1 TYR A 25 -4.917 4.249 -3.262 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.826 2.219 -2.652 1.00 0.00 C ATOM 356 CE1 TYR A 25 -5.748 4.137 -2.165 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.654 2.100 -1.552 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.613 3.061 -1.313 1.00 0.00 C ATOM 359 OH TYR A 25 -6.440 2.946 -0.219 1.00 0.00 O ATOM 0 H TYR A 25 -5.008 4.826 -5.668 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.014 3.002 -6.838 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.222 2.701 -4.637 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.586 4.413 -4.730 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.026 5.093 -3.927 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.076 1.464 -2.836 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.500 4.888 -1.975 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -4.550 1.258 -0.883 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.215 2.131 0.277 1.00 0.00 H new ATOM 369 N LYS A 26 -4.424 0.988 -6.812 1.00 0.00 N ATOM 370 CA LYS A 26 -5.223 -0.231 -6.817 1.00 0.00 C ATOM 371 C LYS A 26 -4.370 -1.438 -6.440 1.00 0.00 C ATOM 372 O LYS A 26 -3.605 -1.950 -7.257 1.00 0.00 O ATOM 373 CB LYS A 26 -5.854 -0.446 -8.193 1.00 0.00 C ATOM 374 CG LYS A 26 -4.849 -0.429 -9.333 1.00 0.00 C ATOM 375 CD LYS A 26 -5.118 -1.546 -10.329 1.00 0.00 C ATOM 376 CE LYS A 26 -5.113 -2.907 -9.655 1.00 0.00 C ATOM 377 NZ LYS A 26 -6.440 -3.241 -9.066 1.00 0.00 N ATOM 0 H LYS A 26 -3.679 1.006 -7.508 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.015 -0.122 -6.076 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.379 -1.401 -8.197 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.600 0.329 -8.366 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.892 0.533 -9.843 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.841 -0.532 -8.932 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.082 -1.381 -10.811 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.362 -1.525 -11.114 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.836 -3.671 -10.382 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.355 -2.922 -8.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.336 -3.402 -8.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.100 -2.453 -9.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.813 -4.102 -9.515 1.00 0.00 H new ATOM 391 N TRP A 27 -4.507 -1.885 -5.196 1.00 0.00 N ATOM 392 CA TRP A 27 -3.748 -3.030 -4.707 1.00 0.00 C ATOM 393 C TRP A 27 -4.604 -4.293 -4.720 1.00 0.00 C ATOM 394 O TRP A 27 -5.774 -4.264 -4.340 1.00 0.00 O ATOM 395 CB TRP A 27 -3.238 -2.751 -3.290 1.00 0.00 C ATOM 396 CG TRP A 27 -2.818 -3.981 -2.547 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.593 -4.582 -2.583 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.619 -4.759 -1.650 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.583 -5.686 -1.766 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.816 -5.816 -1.182 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.939 -4.664 -1.196 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.289 -6.770 -0.285 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.406 -5.611 -0.305 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.584 -6.652 0.143 1.00 0.00 C ATOM 0 H TRP A 27 -5.137 -1.472 -4.508 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.896 -3.189 -5.368 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.393 -2.065 -3.346 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.021 -2.246 -2.725 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.753 -4.239 -3.169 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.788 -6.308 -1.618 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.581 -3.865 -1.536 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.657 -7.574 0.061 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.423 -5.547 0.052 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.979 -7.376 0.840 1.00 0.00 H new ATOM 415 N LEU A 28 -4.018 -5.401 -5.164 1.00 0.00 N ATOM 416 CA LEU A 28 -4.737 -6.669 -5.228 1.00 0.00 C ATOM 417 C LEU A 28 -3.991 -7.762 -4.467 1.00 0.00 C ATOM 418 O LEU A 28 -2.787 -7.943 -4.642 1.00 0.00 O ATOM 419 CB LEU A 28 -4.937 -7.095 -6.684 1.00 0.00 C ATOM 420 CG LEU A 28 -5.987 -8.185 -6.900 1.00 0.00 C ATOM 421 CD1 LEU A 28 -7.224 -7.910 -6.060 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.354 -8.287 -8.373 1.00 0.00 C ATOM 0 H LEU A 28 -3.050 -5.447 -5.484 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.711 -6.526 -4.760 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.219 -6.219 -7.268 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.984 -7.447 -7.078 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.563 -9.138 -6.584 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -7.960 -8.697 -6.227 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -6.950 -7.888 -5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.650 -6.948 -6.344 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.102 -9.068 -8.508 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.758 -7.334 -8.714 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.465 -8.533 -8.953 1.00 0.00 H new ATOM 434 N ASN A 29 -4.718 -8.487 -3.623 1.00 0.00 N ATOM 435 CA ASN A 29 -4.130 -9.564 -2.836 1.00 0.00 C ATOM 436 C ASN A 29 -4.658 -10.922 -3.288 1.00 0.00 C ATOM 437 O ASN A 29 -5.848 -11.208 -3.162 1.00 0.00 O ATOM 438 CB ASN A 29 -4.428 -9.358 -1.350 1.00 0.00 C ATOM 439 CG ASN A 29 -3.637 -10.304 -0.465 1.00 0.00 C ATOM 440 OD1 ASN A 29 -4.113 -10.732 0.586 1.00 0.00 O ATOM 441 ND2 ASN A 29 -2.423 -10.634 -0.887 1.00 0.00 N ATOM 0 H ASN A 29 -5.716 -8.348 -3.467 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.051 -9.545 -2.991 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.197 -8.329 -1.075 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.493 -9.504 -1.172 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.845 -11.266 -0.333 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.068 -10.256 -1.765 1.00 0.00 H new ATOM 448 N LYS A 30 -3.764 -11.753 -3.813 1.00 0.00 N ATOM 449 CA LYS A 30 -4.140 -13.080 -4.282 1.00 0.00 C ATOM 450 C LYS A 30 -4.231 -14.063 -3.119 1.00 0.00 C ATOM 451 O LYS A 30 -4.505 -15.246 -3.315 1.00 0.00 O ATOM 452 CB LYS A 30 -3.126 -13.581 -5.311 1.00 0.00 C ATOM 453 CG LYS A 30 -3.476 -13.209 -6.743 1.00 0.00 C ATOM 454 CD LYS A 30 -3.887 -14.429 -7.552 1.00 0.00 C ATOM 455 CE LYS A 30 -2.693 -15.314 -7.870 1.00 0.00 C ATOM 456 NZ LYS A 30 -1.785 -14.682 -8.867 1.00 0.00 N ATOM 0 H LYS A 30 -2.775 -11.531 -3.924 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.122 -13.010 -4.751 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.144 -13.174 -5.069 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.049 -14.666 -5.235 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.287 -12.481 -6.743 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.618 -12.730 -7.215 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -4.629 -15.003 -6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -4.361 -14.109 -8.480 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.139 -15.520 -6.954 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.043 -16.272 -8.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.123 -15.395 -9.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -2.347 -14.294 -9.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.250 -13.915 -8.412 1.00 0.00 H new ATOM 470 N ILE A 31 -3.999 -13.563 -1.910 1.00 0.00 N ATOM 471 CA ILE A 31 -4.053 -14.398 -0.716 1.00 0.00 C ATOM 472 C ILE A 31 -5.342 -14.164 0.063 1.00 0.00 C ATOM 473 O ILE A 31 -6.007 -15.112 0.481 1.00 0.00 O ATOM 474 CB ILE A 31 -2.850 -14.131 0.211 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.610 -14.862 -0.305 1.00 0.00 C ATOM 476 CG2 ILE A 31 -3.174 -14.561 1.635 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.450 -16.257 0.260 1.00 0.00 C ATOM 0 H ILE A 31 -3.772 -12.585 -1.731 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.020 -15.434 -1.054 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.641 -13.061 0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.661 -14.923 -1.392 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.724 -14.276 -0.059 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.316 -14.367 2.278 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.034 -13.999 1.998 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.405 -15.626 1.650 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.550 -16.715 -0.150 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.367 -16.203 1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.318 -16.860 -0.008 1.00 0.00 H new ATOM 489 N SER A 32 -5.690 -12.896 0.257 1.00 0.00 N ATOM 490 CA SER A 32 -6.902 -12.540 0.989 1.00 0.00 C ATOM 491 C SER A 32 -7.949 -11.944 0.053 1.00 0.00 C ATOM 492 O SER A 32 -8.995 -11.470 0.498 1.00 0.00 O ATOM 493 CB SER A 32 -6.573 -11.546 2.104 1.00 0.00 C ATOM 494 OG SER A 32 -7.737 -11.194 2.832 1.00 0.00 O ATOM 0 H SER A 32 -5.152 -12.099 -0.081 1.00 0.00 H new ATOM 0 HA SER A 32 -7.312 -13.449 1.429 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.836 -11.982 2.779 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.123 -10.650 1.676 1.00 0.00 H new ATOM 0 HG SER A 32 -8.513 -11.203 2.233 1.00 0.00 H new ATOM 500 N ASN A 33 -7.662 -11.973 -1.244 1.00 0.00 N ATOM 501 CA ASN A 33 -8.580 -11.438 -2.242 1.00 0.00 C ATOM 502 C ASN A 33 -9.000 -10.013 -1.892 1.00 0.00 C ATOM 503 O ASN A 33 -10.015 -9.517 -2.382 1.00 0.00 O ATOM 504 CB ASN A 33 -9.817 -12.331 -2.360 1.00 0.00 C ATOM 505 CG ASN A 33 -10.718 -11.921 -3.508 1.00 0.00 C ATOM 506 OD1 ASN A 33 -10.368 -12.082 -4.676 1.00 0.00 O ATOM 507 ND2 ASN A 33 -11.889 -11.388 -3.178 1.00 0.00 N ATOM 0 H ASN A 33 -6.801 -12.361 -1.628 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.060 -11.419 -3.200 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.503 -13.365 -2.500 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.380 -12.292 -1.428 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.539 -11.094 -3.907 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -12.138 -11.273 -2.196 1.00 0.00 H new ATOM 514 N GLU A 34 -8.213 -9.360 -1.044 1.00 0.00 N ATOM 515 CA GLU A 34 -8.504 -7.990 -0.634 1.00 0.00 C ATOM 516 C GLU A 34 -7.832 -6.992 -1.571 1.00 0.00 C ATOM 517 O GLU A 34 -6.671 -7.160 -1.942 1.00 0.00 O ATOM 518 CB GLU A 34 -8.036 -7.755 0.804 1.00 0.00 C ATOM 519 CG GLU A 34 -9.005 -6.924 1.630 1.00 0.00 C ATOM 520 CD GLU A 34 -8.398 -6.446 2.934 1.00 0.00 C ATOM 521 OE1 GLU A 34 -7.360 -5.752 2.887 1.00 0.00 O ATOM 522 OE2 GLU A 34 -8.960 -6.765 4.003 1.00 0.00 O ATOM 0 H GLU A 34 -7.370 -9.756 -0.628 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.583 -7.841 -0.684 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.889 -8.719 1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.067 -7.256 0.785 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.328 -6.062 1.046 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.895 -7.516 1.843 1.00 0.00 H new ATOM 529 N ARG A 35 -8.571 -5.955 -1.954 1.00 0.00 N ATOM 530 CA ARG A 35 -8.043 -4.936 -2.854 1.00 0.00 C ATOM 531 C ARG A 35 -8.172 -3.542 -2.245 1.00 0.00 C ATOM 532 O ARG A 35 -9.255 -3.135 -1.823 1.00 0.00 O ATOM 533 CB ARG A 35 -8.773 -4.986 -4.197 1.00 0.00 C ATOM 534 CG ARG A 35 -10.201 -5.495 -4.096 1.00 0.00 C ATOM 535 CD ARG A 35 -10.243 -6.967 -3.721 1.00 0.00 C ATOM 536 NE ARG A 35 -11.516 -7.342 -3.112 1.00 0.00 N ATOM 537 CZ ARG A 35 -12.215 -8.415 -3.468 1.00 0.00 C ATOM 538 NH1 ARG A 35 -11.765 -9.213 -4.426 1.00 0.00 N ATOM 539 NH2 ARG A 35 -13.365 -8.688 -2.868 1.00 0.00 N ATOM 0 H ARG A 35 -9.534 -5.799 -1.656 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.985 -5.144 -3.012 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.782 -3.987 -4.633 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.215 -5.627 -4.880 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.744 -4.913 -3.351 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.709 -5.347 -5.049 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.075 -7.573 -4.612 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -9.431 -7.188 -3.028 1.00 0.00 H new ATOM 0 HE ARG A 35 -11.890 -6.747 -2.372 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -10.881 -9.004 -4.891 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -12.302 -10.036 -4.698 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -13.715 -8.074 -2.132 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -13.900 -9.512 -3.142 1.00 0.00 H new ATOM 553 N TRP A 36 -7.060 -2.816 -2.211 1.00 0.00 N ATOM 554 CA TRP A 36 -7.043 -1.465 -1.663 1.00 0.00 C ATOM 555 C TRP A 36 -7.055 -0.430 -2.783 1.00 0.00 C ATOM 556 O TRP A 36 -6.004 0.053 -3.206 1.00 0.00 O ATOM 557 CB TRP A 36 -5.808 -1.262 -0.784 1.00 0.00 C ATOM 558 CG TRP A 36 -5.785 -2.146 0.426 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.824 -2.402 1.274 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.666 -2.889 0.924 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.420 -3.259 2.268 1.00 0.00 N ATOM 562 CE2 TRP A 36 -5.100 -3.572 2.076 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.340 -3.042 0.508 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -4.254 -4.396 2.816 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.502 -3.860 1.243 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.963 -4.527 2.385 1.00 0.00 C ATOM 0 H TRP A 36 -6.157 -3.141 -2.557 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.938 -1.334 -1.055 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.914 -1.449 -1.378 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.766 -0.221 -0.465 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.818 -1.991 1.177 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -7.007 -3.606 3.026 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.977 -2.531 -0.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.605 -4.912 3.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.476 -3.987 0.932 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.284 -5.159 2.938 1.00 0.00 H new ATOM 577 N LEU A 37 -8.249 -0.098 -3.265 1.00 0.00 N ATOM 578 CA LEU A 37 -8.392 0.878 -4.339 1.00 0.00 C ATOM 579 C LEU A 37 -8.923 2.204 -3.805 1.00 0.00 C ATOM 580 O LEU A 37 -10.055 2.286 -3.329 1.00 0.00 O ATOM 581 CB LEU A 37 -9.328 0.338 -5.422 1.00 0.00 C ATOM 582 CG LEU A 37 -8.640 -0.464 -6.527 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.226 -1.834 -6.015 1.00 0.00 C ATOM 584 CD2 LEU A 37 -9.554 -0.598 -7.735 1.00 0.00 C ATOM 0 H LEU A 37 -9.129 -0.490 -2.930 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.407 1.053 -4.772 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.080 -0.294 -4.949 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -9.856 1.176 -5.877 1.00 0.00 H new ATOM 0 HG LEU A 37 -7.742 0.072 -6.833 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.738 -2.390 -6.816 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -7.534 -1.717 -5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.108 -2.379 -5.680 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.048 -1.172 -8.512 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.470 -1.111 -7.443 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -9.799 0.393 -8.117 1.00 0.00 H new ATOM 596 N GLY A 38 -8.096 3.241 -3.891 1.00 0.00 N ATOM 597 CA GLY A 38 -8.496 4.552 -3.416 1.00 0.00 C ATOM 598 C GLY A 38 -7.593 5.654 -3.935 1.00 0.00 C ATOM 599 O GLY A 38 -6.668 5.396 -4.705 1.00 0.00 O ATOM 0 H GLY A 38 -7.155 3.196 -4.282 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.522 4.750 -3.726 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -8.485 4.560 -2.326 1.00 0.00 H new ATOM 603 N CYS A 39 -7.864 6.885 -3.517 1.00 0.00 N ATOM 604 CA CYS A 39 -7.078 8.028 -3.944 1.00 0.00 C ATOM 605 C CYS A 39 -6.055 8.414 -2.882 1.00 0.00 C ATOM 606 O CYS A 39 -6.389 8.559 -1.706 1.00 0.00 O ATOM 607 CB CYS A 39 -8.002 9.207 -4.229 1.00 0.00 C ATOM 608 SG CYS A 39 -9.549 8.752 -5.076 1.00 0.00 S ATOM 0 H CYS A 39 -8.627 7.114 -2.880 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.540 7.758 -4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.247 9.699 -3.288 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.467 9.935 -4.839 1.00 0.00 H new ATOM 613 N ALA A 40 -4.805 8.578 -3.304 1.00 0.00 N ATOM 614 CA ALA A 40 -3.732 8.948 -2.388 1.00 0.00 C ATOM 615 C ALA A 40 -2.894 10.089 -2.953 1.00 0.00 C ATOM 616 O ALA A 40 -3.010 10.435 -4.129 1.00 0.00 O ATOM 617 CB ALA A 40 -2.852 7.741 -2.096 1.00 0.00 C ATOM 0 H ALA A 40 -4.511 8.461 -4.273 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.184 9.292 -1.458 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.055 8.029 -1.411 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.453 6.954 -1.642 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.417 7.374 -3.026 1.00 0.00 H new ATOM 623 N LYS A 41 -2.049 10.672 -2.108 1.00 0.00 N ATOM 624 CA LYS A 41 -1.191 11.775 -2.524 1.00 0.00 C ATOM 625 C LYS A 41 0.029 11.256 -3.279 1.00 0.00 C ATOM 626 O LYS A 41 0.453 11.844 -4.273 1.00 0.00 O ATOM 627 CB LYS A 41 -0.746 12.589 -1.308 1.00 0.00 C ATOM 628 CG LYS A 41 -0.662 11.775 -0.028 1.00 0.00 C ATOM 629 CD LYS A 41 -1.815 12.090 0.910 1.00 0.00 C ATOM 630 CE LYS A 41 -3.048 11.264 0.575 1.00 0.00 C ATOM 631 NZ LYS A 41 -2.704 9.839 0.308 1.00 0.00 N ATOM 0 H LYS A 41 -1.941 10.399 -1.131 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.764 12.419 -3.192 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.230 13.029 -1.513 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.443 13.414 -1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.669 10.712 -0.270 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.283 11.981 0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.513 11.894 1.939 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.058 13.151 0.846 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.757 11.318 1.401 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.543 11.688 -0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.575 9.298 0.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.088 9.781 -0.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.209 9.441 1.132 1.00 0.00 H new ATOM 645 N THR A 42 0.586 10.150 -2.798 1.00 0.00 N ATOM 646 CA THR A 42 1.755 9.546 -3.425 1.00 0.00 C ATOM 647 C THR A 42 1.398 8.207 -4.062 1.00 0.00 C ATOM 648 O THR A 42 0.244 7.967 -4.421 1.00 0.00 O ATOM 649 CB THR A 42 2.870 9.353 -2.395 1.00 0.00 C ATOM 650 OG1 THR A 42 2.333 8.955 -1.146 1.00 0.00 O ATOM 651 CG2 THR A 42 3.694 10.601 -2.165 1.00 0.00 C ATOM 0 H THR A 42 0.246 9.653 -1.975 1.00 0.00 H new ATOM 0 HA THR A 42 2.106 10.219 -4.207 1.00 0.00 H new ATOM 0 HB THR A 42 3.518 8.582 -2.810 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.061 8.835 -0.501 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.466 10.396 -1.424 1.00 0.00 H new ATOM 0 HG22 THR A 42 4.161 10.906 -3.101 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.049 11.402 -1.804 1.00 0.00 H new ATOM 659 N CYS A 43 2.393 7.338 -4.197 1.00 0.00 N ATOM 660 CA CYS A 43 2.182 6.022 -4.789 1.00 0.00 C ATOM 661 C CYS A 43 2.493 4.917 -3.785 1.00 0.00 C ATOM 662 O CYS A 43 3.395 5.051 -2.958 1.00 0.00 O ATOM 663 CB CYS A 43 3.053 5.855 -6.034 1.00 0.00 C ATOM 664 SG CYS A 43 3.233 4.129 -6.590 1.00 0.00 S ATOM 0 H CYS A 43 3.353 7.521 -3.905 1.00 0.00 H new ATOM 0 HA CYS A 43 1.133 5.944 -5.074 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.625 6.444 -6.845 1.00 0.00 H new ATOM 0 HB3 CYS A 43 4.042 6.265 -5.830 1.00 0.00 H new ATOM 669 N THR A 44 1.738 3.826 -3.862 1.00 0.00 N ATOM 670 CA THR A 44 1.933 2.697 -2.960 1.00 0.00 C ATOM 671 C THR A 44 2.132 1.403 -3.741 1.00 0.00 C ATOM 672 O THR A 44 1.779 0.321 -3.271 1.00 0.00 O ATOM 673 CB THR A 44 0.737 2.558 -2.019 1.00 0.00 C ATOM 674 OG1 THR A 44 1.045 1.694 -0.938 1.00 0.00 O ATOM 675 CG2 THR A 44 -0.497 2.016 -2.703 1.00 0.00 C ATOM 0 H THR A 44 0.986 3.700 -4.539 1.00 0.00 H new ATOM 0 HA THR A 44 2.831 2.886 -2.372 1.00 0.00 H new ATOM 0 HB THR A 44 0.526 3.568 -1.667 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.440 0.866 -1.283 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.310 1.941 -1.981 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.790 2.687 -3.511 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.283 1.028 -3.111 1.00 0.00 H new ATOM 683 N GLU A 45 2.701 1.521 -4.936 1.00 0.00 N ATOM 684 CA GLU A 45 2.948 0.366 -5.784 1.00 0.00 C ATOM 685 C GLU A 45 3.583 -0.770 -4.988 1.00 0.00 C ATOM 686 O GLU A 45 4.561 -0.565 -4.268 1.00 0.00 O ATOM 687 CB GLU A 45 3.853 0.761 -6.950 1.00 0.00 C ATOM 688 CG GLU A 45 3.237 0.499 -8.313 1.00 0.00 C ATOM 689 CD GLU A 45 4.267 0.108 -9.355 1.00 0.00 C ATOM 690 OE1 GLU A 45 5.278 0.830 -9.492 1.00 0.00 O ATOM 691 OE2 GLU A 45 4.064 -0.919 -10.035 1.00 0.00 O ATOM 0 H GLU A 45 3.000 2.409 -5.338 1.00 0.00 H new ATOM 0 HA GLU A 45 1.992 0.015 -6.174 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.096 1.820 -6.868 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.791 0.212 -6.873 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.495 -0.295 -8.225 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.710 1.393 -8.647 1.00 0.00 H new ATOM 698 N ILE A 46 3.022 -1.965 -5.125 1.00 0.00 N ATOM 699 CA ILE A 46 3.528 -3.132 -4.425 1.00 0.00 C ATOM 700 C ILE A 46 3.569 -4.346 -5.346 1.00 0.00 C ATOM 701 O ILE A 46 2.640 -5.154 -5.370 1.00 0.00 O ATOM 702 CB ILE A 46 2.672 -3.465 -3.188 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.543 -2.238 -2.284 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.276 -4.633 -2.423 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.221 -2.161 -1.552 1.00 0.00 C ATOM 0 H ILE A 46 2.213 -2.149 -5.718 1.00 0.00 H new ATOM 0 HA ILE A 46 4.540 -2.891 -4.098 1.00 0.00 H new ATOM 0 HB ILE A 46 1.675 -3.753 -3.522 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.353 -2.248 -1.554 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.668 -1.338 -2.887 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.659 -4.855 -1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.319 -5.509 -3.071 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.283 -4.373 -2.097 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.201 -1.266 -0.930 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.407 -2.119 -2.275 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.102 -3.043 -0.922 1.00 0.00 H new ATOM 717 N ASP A 47 4.651 -4.466 -6.109 1.00 0.00 N ATOM 718 CA ASP A 47 4.813 -5.578 -7.038 1.00 0.00 C ATOM 719 C ASP A 47 5.614 -6.712 -6.408 1.00 0.00 C ATOM 720 O ASP A 47 6.843 -6.735 -6.485 1.00 0.00 O ATOM 721 CB ASP A 47 5.502 -5.102 -8.318 1.00 0.00 C ATOM 722 CG ASP A 47 4.757 -3.964 -8.987 1.00 0.00 C ATOM 723 OD1 ASP A 47 4.817 -2.829 -8.470 1.00 0.00 O ATOM 724 OD2 ASP A 47 4.112 -4.209 -10.028 1.00 0.00 O ATOM 0 H ASP A 47 5.429 -3.806 -6.102 1.00 0.00 H new ATOM 0 HA ASP A 47 3.821 -5.957 -7.283 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.516 -4.780 -8.083 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.586 -5.937 -9.014 1.00 0.00 H new ATOM 729 N THR A 48 4.909 -7.655 -5.791 1.00 0.00 N ATOM 730 CA THR A 48 5.550 -8.797 -5.154 1.00 0.00 C ATOM 731 C THR A 48 5.215 -10.082 -5.901 1.00 0.00 C ATOM 732 O THR A 48 5.286 -10.134 -7.129 1.00 0.00 O ATOM 733 CB THR A 48 5.108 -8.911 -3.695 1.00 0.00 C ATOM 734 OG1 THR A 48 3.697 -8.981 -3.603 1.00 0.00 O ATOM 735 CG2 THR A 48 5.566 -7.750 -2.838 1.00 0.00 C ATOM 0 H THR A 48 3.892 -7.649 -5.719 1.00 0.00 H new ATOM 0 HA THR A 48 6.629 -8.645 -5.184 1.00 0.00 H new ATOM 0 HB THR A 48 5.574 -9.823 -3.323 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.445 -9.396 -2.752 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.219 -7.894 -1.815 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.655 -7.698 -2.848 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.155 -6.821 -3.234 1.00 0.00 H new ATOM 743 N TRP A 49 4.844 -11.118 -5.156 1.00 0.00 N ATOM 744 CA TRP A 49 4.492 -12.398 -5.751 1.00 0.00 C ATOM 745 C TRP A 49 2.981 -12.605 -5.732 1.00 0.00 C ATOM 746 O TRP A 49 2.401 -13.108 -6.693 1.00 0.00 O ATOM 747 CB TRP A 49 5.184 -13.535 -5.002 1.00 0.00 C ATOM 748 CG TRP A 49 5.300 -13.295 -3.528 1.00 0.00 C ATOM 749 CD1 TRP A 49 6.081 -12.362 -2.909 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.614 -14.000 -2.488 1.00 0.00 C ATOM 751 NE1 TRP A 49 5.922 -12.444 -1.547 1.00 0.00 N ATOM 752 CE2 TRP A 49 5.026 -13.442 -1.263 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.688 -15.048 -2.474 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.546 -13.898 -0.038 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.213 -15.500 -1.257 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.642 -14.925 -0.055 1.00 0.00 C ATOM 0 H TRP A 49 4.780 -11.094 -4.138 1.00 0.00 H new ATOM 0 HA TRP A 49 4.828 -12.398 -6.788 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.631 -14.459 -5.169 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.181 -13.680 -5.418 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.729 -11.662 -3.416 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.394 -11.858 -0.859 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.350 -15.496 -3.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 4.875 -13.457 0.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.499 -16.310 -1.233 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.251 -15.300 0.879 1.00 0.00 H new ATOM 767 N ASN A 50 2.351 -12.212 -4.628 1.00 0.00 N ATOM 768 CA ASN A 50 0.910 -12.353 -4.478 1.00 0.00 C ATOM 769 C ASN A 50 0.230 -10.988 -4.439 1.00 0.00 C ATOM 770 O ASN A 50 -0.963 -10.870 -4.719 1.00 0.00 O ATOM 771 CB ASN A 50 0.592 -13.126 -3.199 1.00 0.00 C ATOM 772 CG ASN A 50 1.510 -12.748 -2.054 1.00 0.00 C ATOM 773 OD1 ASN A 50 1.720 -13.532 -1.127 1.00 0.00 O ATOM 774 ND2 ASN A 50 2.061 -11.541 -2.110 1.00 0.00 N ATOM 0 H ASN A 50 2.819 -11.793 -3.824 1.00 0.00 H new ATOM 0 HA ASN A 50 0.529 -12.903 -5.338 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.442 -12.936 -2.910 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.678 -14.195 -3.393 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.686 -11.231 -1.366 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.859 -10.924 -2.897 1.00 0.00 H new ATOM 781 N VAL A 51 0.996 -9.959 -4.088 1.00 0.00 N ATOM 782 CA VAL A 51 0.465 -8.604 -4.009 1.00 0.00 C ATOM 783 C VAL A 51 0.835 -7.794 -5.247 1.00 0.00 C ATOM 784 O VAL A 51 1.970 -7.847 -5.718 1.00 0.00 O ATOM 785 CB VAL A 51 0.982 -7.871 -2.758 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.816 -6.367 -2.910 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.263 -8.370 -1.513 1.00 0.00 C ATOM 0 H VAL A 51 1.986 -10.039 -3.854 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.620 -8.693 -3.948 1.00 0.00 H new ATOM 0 HB VAL A 51 2.045 -8.085 -2.648 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.187 -5.868 -2.015 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.380 -6.024 -3.777 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.239 -6.129 -3.047 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.641 -7.841 -0.638 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.807 -8.188 -1.613 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.439 -9.439 -1.395 1.00 0.00 H new ATOM 797 N TYR A 52 -0.131 -7.050 -5.772 1.00 0.00 N ATOM 798 CA TYR A 52 0.092 -6.232 -6.956 1.00 0.00 C ATOM 799 C TYR A 52 -0.607 -4.882 -6.831 1.00 0.00 C ATOM 800 O TYR A 52 -1.810 -4.771 -7.069 1.00 0.00 O ATOM 801 CB TYR A 52 -0.408 -6.966 -8.200 1.00 0.00 C ATOM 802 CG TYR A 52 -0.988 -6.051 -9.254 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.162 -5.325 -10.103 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.362 -5.913 -9.400 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.689 -4.486 -11.067 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.897 -5.077 -10.362 1.00 0.00 C ATOM 807 CZ TYR A 52 -2.057 -4.366 -11.193 1.00 0.00 C ATOM 808 OH TYR A 52 -2.586 -3.534 -12.151 1.00 0.00 O ATOM 0 H TYR A 52 -1.077 -6.997 -5.395 1.00 0.00 H new ATOM 0 HA TYR A 52 1.163 -6.053 -7.049 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.418 -7.529 -8.635 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.166 -7.690 -7.903 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.910 -5.418 -10.008 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.023 -6.468 -8.751 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.033 -3.927 -11.718 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.968 -4.981 -10.462 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.537 -3.738 -12.273 1.00 0.00 H new ATOM 818 N ASN A 53 0.154 -3.858 -6.458 1.00 0.00 N ATOM 819 CA ASN A 53 -0.393 -2.516 -6.305 1.00 0.00 C ATOM 820 C ASN A 53 0.134 -1.587 -7.394 1.00 0.00 C ATOM 821 O ASN A 53 1.340 -1.515 -7.630 1.00 0.00 O ATOM 822 CB ASN A 53 -0.043 -1.953 -4.926 1.00 0.00 C ATOM 823 CG ASN A 53 -0.698 -0.610 -4.667 1.00 0.00 C ATOM 824 OD1 ASN A 53 -1.879 -0.538 -4.326 1.00 0.00 O ATOM 825 ND2 ASN A 53 0.068 0.463 -4.829 1.00 0.00 N ATOM 0 H ASN A 53 1.151 -3.933 -6.256 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.477 -2.580 -6.399 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.355 -2.661 -4.158 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.039 -1.849 -4.843 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.318 1.394 -4.670 1.00 0.00 H new ATOM 0 HD22 ASN A 53 1.042 0.356 -5.113 1.00 0.00 H new ATOM 832 N LYS A 54 -0.776 -0.883 -8.057 1.00 0.00 N ATOM 833 CA LYS A 54 -0.399 0.038 -9.125 1.00 0.00 C ATOM 834 C LYS A 54 -0.981 1.428 -8.887 1.00 0.00 C ATOM 835 O LYS A 54 -2.186 1.582 -8.685 1.00 0.00 O ATOM 836 CB LYS A 54 -0.872 -0.499 -10.477 1.00 0.00 C ATOM 837 CG LYS A 54 -1.133 0.590 -11.505 1.00 0.00 C ATOM 838 CD LYS A 54 -2.621 0.791 -11.739 1.00 0.00 C ATOM 839 CE LYS A 54 -3.078 0.120 -13.023 1.00 0.00 C ATOM 840 NZ LYS A 54 -4.077 0.945 -13.756 1.00 0.00 N ATOM 0 H LYS A 54 -1.778 -0.931 -7.875 1.00 0.00 H new ATOM 0 HA LYS A 54 0.688 0.119 -9.129 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.121 -1.185 -10.869 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.785 -1.076 -10.330 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.687 1.525 -11.167 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.648 0.328 -12.445 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.181 0.386 -10.896 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.842 1.857 -11.786 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -2.216 -0.061 -13.665 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.511 -0.853 -12.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.052 0.703 -14.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.027 0.756 -13.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.851 1.953 -13.635 1.00 0.00 H new ATOM 854 N CYS A 55 -0.114 2.436 -8.908 1.00 0.00 N ATOM 855 CA CYS A 55 -0.533 3.812 -8.693 1.00 0.00 C ATOM 856 C CYS A 55 -0.669 4.559 -10.018 1.00 0.00 C ATOM 857 O CYS A 55 0.113 4.345 -10.944 1.00 0.00 O ATOM 858 CB CYS A 55 0.477 4.525 -7.797 1.00 0.00 C ATOM 859 SG CYS A 55 1.328 3.428 -6.617 1.00 0.00 S ATOM 0 H CYS A 55 0.886 2.322 -9.073 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.509 3.801 -8.207 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.222 5.014 -8.425 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.036 5.310 -7.242 1.00 0.00 H new ATOM 864 N CYS A 56 -1.661 5.440 -10.097 1.00 0.00 N ATOM 865 CA CYS A 56 -1.896 6.224 -11.305 1.00 0.00 C ATOM 866 C CYS A 56 -2.016 7.708 -10.974 1.00 0.00 C ATOM 867 O CYS A 56 -2.047 8.091 -9.805 1.00 0.00 O ATOM 868 CB CYS A 56 -3.159 5.747 -12.016 1.00 0.00 C ATOM 869 SG CYS A 56 -2.941 5.454 -13.801 1.00 0.00 S ATOM 0 H CYS A 56 -2.316 5.629 -9.338 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.042 6.083 -11.968 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.501 4.825 -11.546 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.945 6.488 -11.874 1.00 0.00 H new ATOM 874 N THR A 57 -2.082 8.539 -12.009 1.00 0.00 N ATOM 875 CA THR A 57 -2.198 9.981 -11.823 1.00 0.00 C ATOM 876 C THR A 57 -3.163 10.590 -12.835 1.00 0.00 C ATOM 877 O THR A 57 -3.192 11.805 -13.025 1.00 0.00 O ATOM 878 CB THR A 57 -0.825 10.643 -11.950 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.618 11.119 -13.269 1.00 0.00 O ATOM 880 CG2 THR A 57 0.321 9.714 -11.613 1.00 0.00 C ATOM 0 H THR A 57 -2.057 8.239 -12.984 1.00 0.00 H new ATOM 0 HA THR A 57 -2.592 10.160 -10.823 1.00 0.00 H new ATOM 0 HB THR A 57 -0.832 11.462 -11.230 1.00 0.00 H new ATOM 0 HG1 THR A 57 0.265 11.541 -13.330 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.266 10.247 -11.723 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.218 9.367 -10.585 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.306 8.858 -12.288 1.00 0.00 H new ATOM 888 N THR A 58 -3.952 9.739 -13.483 1.00 0.00 N ATOM 889 CA THR A 58 -4.918 10.198 -14.474 1.00 0.00 C ATOM 890 C THR A 58 -6.342 10.081 -13.941 1.00 0.00 C ATOM 891 O THR A 58 -6.572 10.157 -12.734 1.00 0.00 O ATOM 892 CB THR A 58 -4.776 9.393 -15.767 1.00 0.00 C ATOM 893 OG1 THR A 58 -4.868 8.004 -15.506 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.467 9.641 -16.484 1.00 0.00 C ATOM 0 H THR A 58 -3.941 8.729 -13.340 1.00 0.00 H new ATOM 0 HA THR A 58 -4.714 11.248 -14.684 1.00 0.00 H new ATOM 0 HB THR A 58 -5.592 9.728 -16.408 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.792 7.507 -16.347 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.430 9.040 -17.392 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.389 10.697 -16.744 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.638 9.365 -15.833 1.00 0.00 H new ATOM 902 N ASN A 59 -7.296 9.899 -14.849 1.00 0.00 N ATOM 903 CA ASN A 59 -8.698 9.774 -14.468 1.00 0.00 C ATOM 904 C ASN A 59 -9.124 8.310 -14.424 1.00 0.00 C ATOM 905 O ASN A 59 -8.629 7.484 -15.191 1.00 0.00 O ATOM 906 CB ASN A 59 -9.585 10.544 -15.449 1.00 0.00 C ATOM 907 CG ASN A 59 -10.869 11.030 -14.807 1.00 0.00 C ATOM 908 OD1 ASN A 59 -10.978 11.096 -13.582 1.00 0.00 O ATOM 909 ND2 ASN A 59 -11.850 11.374 -15.632 1.00 0.00 N ATOM 0 H ASN A 59 -7.124 9.835 -15.852 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.815 10.198 -13.471 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.032 11.398 -15.841 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.826 9.903 -16.297 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.738 11.709 -15.257 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -11.716 11.304 -16.641 1.00 0.00 H new ATOM 916 N LEU A 60 -10.047 7.996 -13.521 1.00 0.00 N ATOM 917 CA LEU A 60 -10.545 6.635 -13.372 1.00 0.00 C ATOM 918 C LEU A 60 -9.606 5.630 -14.032 1.00 0.00 C ATOM 919 O LEU A 60 -10.047 4.738 -14.757 1.00 0.00 O ATOM 920 CB LEU A 60 -11.945 6.514 -13.977 1.00 0.00 C ATOM 921 CG LEU A 60 -12.955 7.550 -13.483 1.00 0.00 C ATOM 922 CD1 LEU A 60 -13.719 8.151 -14.653 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.916 6.922 -12.485 1.00 0.00 C ATOM 0 H LEU A 60 -10.466 8.669 -12.879 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.593 6.410 -12.307 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.864 6.596 -15.061 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.333 5.519 -13.761 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.410 8.350 -12.981 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.433 8.886 -14.282 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.019 8.636 -15.334 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.253 7.362 -15.183 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.628 7.673 -12.143 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -14.454 6.103 -12.963 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -13.356 6.539 -11.632 1.00 0.00 H new ATOM 935 N CYS A 61 -8.311 5.776 -13.774 1.00 0.00 N ATOM 936 CA CYS A 61 -7.315 4.875 -14.343 1.00 0.00 C ATOM 937 C CYS A 61 -7.279 3.558 -13.575 1.00 0.00 C ATOM 938 O CYS A 61 -6.449 2.690 -13.848 1.00 0.00 O ATOM 939 CB CYS A 61 -5.931 5.526 -14.323 1.00 0.00 C ATOM 940 SG CYS A 61 -4.554 4.332 -14.311 1.00 0.00 S ATOM 0 H CYS A 61 -7.927 6.508 -13.176 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.595 4.670 -15.376 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.831 6.172 -15.195 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.853 6.164 -13.443 1.00 0.00 H new ATOM 945 N ASN A 62 -8.183 3.417 -12.611 1.00 0.00 N ATOM 946 CA ASN A 62 -8.255 2.208 -11.801 1.00 0.00 C ATOM 947 C ASN A 62 -9.365 1.285 -12.294 1.00 0.00 C ATOM 948 O ASN A 62 -9.776 1.357 -13.453 1.00 0.00 O ATOM 949 CB ASN A 62 -8.492 2.568 -10.333 1.00 0.00 C ATOM 950 CG ASN A 62 -7.362 2.107 -9.434 1.00 0.00 C ATOM 951 OD1 ASN A 62 -6.362 1.565 -9.904 1.00 0.00 O ATOM 952 ND2 ASN A 62 -7.516 2.321 -8.133 1.00 0.00 N ATOM 0 H ASN A 62 -8.876 4.126 -12.372 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.304 1.683 -11.893 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -8.608 3.648 -10.241 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.426 2.117 -9.998 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -6.788 2.032 -7.479 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -8.362 2.774 -7.787 1.00 0.00 H new ATOM 959 N THR A 63 -9.844 0.419 -11.408 1.00 0.00 N ATOM 960 CA THR A 63 -10.906 -0.518 -11.752 1.00 0.00 C ATOM 961 C THR A 63 -11.856 -0.719 -10.576 1.00 0.00 C ATOM 962 O THR A 63 -12.668 0.193 -10.310 1.00 0.00 O ATOM 963 CB THR A 63 -10.311 -1.862 -12.176 1.00 0.00 C ATOM 964 OG1 THR A 63 -11.264 -2.899 -12.032 1.00 0.00 O ATOM 965 CG2 THR A 63 -9.085 -2.251 -11.379 1.00 0.00 C ATOM 966 OXT THR A 63 -11.783 -1.787 -9.932 1.00 0.00 O ATOM 0 H THR A 63 -9.513 0.347 -10.446 1.00 0.00 H new ATOM 0 HA THR A 63 -11.470 -0.099 -12.585 1.00 0.00 H new ATOM 0 HB THR A 63 -10.021 -1.734 -13.219 1.00 0.00 H new ATOM 0 HG1 THR A 63 -11.455 -3.038 -11.081 1.00 0.00 H new ATOM 0 HG21 THR A 63 -8.713 -3.214 -11.730 1.00 0.00 H new ATOM 0 HG22 THR A 63 -8.312 -1.494 -11.509 1.00 0.00 H new ATOM 0 HG23 THR A 63 -9.346 -2.326 -10.323 1.00 0.00 H new