USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=23 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 125:sc= 0.431 USER MOD Set 1.2: A 50 ASN :FLIP amide:sc= -9.35! C(o=-19!,f=-8.9!) USER MOD Set 2.1: A 26 LYS NZ :NH3+ 168:sc= -1.47! (180deg=-2.68!) USER MOD Set 2.2: A 52 TYR OH : rot 165:sc= 0.292 USER MOD Set 3.1: A 22 THR OG1 : rot 149:sc= 1.09 USER MOD Set 3.2: A 41 LYS NZ :NH3+ -114:sc= -0.0921! (180deg=-4.3!) USER MOD Single : A 1 MET CE :methyl -160:sc= -8.38! (180deg=-10.4!) USER MOD Single : A 1 MET N :NH3+ -130:sc= 0.712 (180deg=0.0066) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -42:sc= 1.1 USER MOD Single : A 12 HIS : no HD1:sc= -0.71 X(o=-0.71,f=-0.28) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 55:sc= -6.42! USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -2.77! C(o=-8.6!,f=-2.8!) USER MOD Single : A 30 LYS NZ :NH3+ 176:sc= -2.01 (180deg=-2.16) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.448 X(o=-0.45,f=-0.096) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -57:sc= 0.008 USER MOD Single : A 53 ASN : amide:sc= -17.8! C(o=-18!,f=-19!) USER MOD Single : A 54 LYS NZ :NH3+ -170:sc= 0.413 (180deg=0.366) USER MOD Single : A 57 THR OG1 : rot 180:sc= -0.198 USER MOD Single : A 58 THR OG1 : rot -92:sc= 0.262 USER MOD Single : A 59 ASN : amide:sc= -2.12! C(o=-2.1!,f=-3.9!) USER MOD Single : A 62 ASN :FLIP amide:sc= -16.3! C(o=-19!,f=-16!) USER MOD Single : A 63 THR OG1 : rot 57:sc= 0.216 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.095 14.322 -8.835 1.00 0.00 N ATOM 2 CA MET A 1 -9.631 13.381 -9.853 1.00 0.00 C ATOM 3 C MET A 1 -10.386 12.229 -9.197 1.00 0.00 C ATOM 4 O MET A 1 -10.299 12.028 -7.986 1.00 0.00 O ATOM 5 CB MET A 1 -8.464 12.840 -10.681 1.00 0.00 C ATOM 6 CG MET A 1 -8.876 11.792 -11.701 1.00 0.00 C ATOM 7 SD MET A 1 -8.467 10.115 -11.180 1.00 0.00 S ATOM 8 CE MET A 1 -7.266 10.442 -9.892 1.00 0.00 C ATOM 0 H1 MET A 1 -9.360 15.295 -9.089 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.491 14.087 -7.903 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.059 14.243 -8.801 1.00 0.00 H new ATOM 0 HA MET A 1 -10.334 13.913 -10.494 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.982 13.669 -11.199 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.722 12.409 -10.009 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.950 11.862 -11.875 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.385 12.003 -12.651 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.666 9.549 -9.719 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.616 11.261 -10.200 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.784 10.715 -8.973 1.00 0.00 H new ATOM 20 N GLU A 2 -11.124 11.477 -10.005 1.00 0.00 N ATOM 21 CA GLU A 2 -11.893 10.344 -9.504 1.00 0.00 C ATOM 22 C GLU A 2 -11.158 9.034 -9.767 1.00 0.00 C ATOM 23 O GLU A 2 -10.526 8.865 -10.809 1.00 0.00 O ATOM 24 CB GLU A 2 -13.273 10.306 -10.164 1.00 0.00 C ATOM 25 CG GLU A 2 -14.294 11.212 -9.495 1.00 0.00 C ATOM 26 CD GLU A 2 -15.711 10.692 -9.633 1.00 0.00 C ATOM 27 OE1 GLU A 2 -16.275 10.790 -10.744 1.00 0.00 O ATOM 28 OE2 GLU A 2 -16.259 10.187 -8.630 1.00 0.00 O ATOM 0 H GLU A 2 -11.206 11.631 -11.010 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.015 10.465 -8.428 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.174 10.595 -11.210 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -13.645 9.281 -10.150 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -14.049 11.312 -8.438 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.232 12.209 -9.932 1.00 0.00 H new ATOM 35 N CYS A 3 -11.243 8.110 -8.817 1.00 0.00 N ATOM 36 CA CYS A 3 -10.583 6.815 -8.952 1.00 0.00 C ATOM 37 C CYS A 3 -11.588 5.676 -8.815 1.00 0.00 C ATOM 38 O CYS A 3 -12.729 5.886 -8.403 1.00 0.00 O ATOM 39 CB CYS A 3 -9.482 6.664 -7.900 1.00 0.00 C ATOM 40 SG CYS A 3 -8.102 7.839 -8.089 1.00 0.00 S ATOM 0 H CYS A 3 -11.761 8.232 -7.947 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.136 6.767 -9.945 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.921 6.792 -6.910 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.089 5.648 -7.945 1.00 0.00 H new ATOM 45 N TYR A 4 -11.153 4.470 -9.159 1.00 0.00 N ATOM 46 CA TYR A 4 -12.009 3.294 -9.072 1.00 0.00 C ATOM 47 C TYR A 4 -11.685 2.486 -7.821 1.00 0.00 C ATOM 48 O TYR A 4 -10.806 1.623 -7.836 1.00 0.00 O ATOM 49 CB TYR A 4 -11.846 2.421 -10.318 1.00 0.00 C ATOM 50 CG TYR A 4 -13.073 2.388 -11.200 1.00 0.00 C ATOM 51 CD1 TYR A 4 -14.139 1.546 -10.909 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.166 3.200 -12.325 1.00 0.00 C ATOM 53 CE1 TYR A 4 -15.262 1.513 -11.714 1.00 0.00 C ATOM 54 CE2 TYR A 4 -14.287 3.173 -13.134 1.00 0.00 C ATOM 55 CZ TYR A 4 -15.331 2.328 -12.823 1.00 0.00 C ATOM 56 OH TYR A 4 -16.449 2.298 -13.627 1.00 0.00 O ATOM 0 H TYR A 4 -10.211 4.281 -9.501 1.00 0.00 H new ATOM 0 HA TYR A 4 -13.044 3.629 -9.011 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -11.001 2.788 -10.900 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -11.603 1.404 -10.009 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -14.089 0.907 -10.040 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -12.349 3.863 -12.571 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -16.082 0.852 -11.475 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.344 3.810 -14.004 1.00 0.00 H new ATOM 0 HH TYR A 4 -16.338 2.933 -14.365 1.00 0.00 H new ATOM 66 N ARG A 5 -12.395 2.776 -6.737 1.00 0.00 N ATOM 67 CA ARG A 5 -12.181 2.082 -5.473 1.00 0.00 C ATOM 68 C ARG A 5 -13.066 0.845 -5.369 1.00 0.00 C ATOM 69 O ARG A 5 -13.957 0.634 -6.191 1.00 0.00 O ATOM 70 CB ARG A 5 -12.461 3.022 -4.300 1.00 0.00 C ATOM 71 CG ARG A 5 -13.916 3.447 -4.195 1.00 0.00 C ATOM 72 CD ARG A 5 -14.109 4.518 -3.133 1.00 0.00 C ATOM 73 NE ARG A 5 -12.931 4.663 -2.282 1.00 0.00 N ATOM 74 CZ ARG A 5 -12.903 5.410 -1.184 1.00 0.00 C ATOM 75 NH1 ARG A 5 -13.986 6.079 -0.807 1.00 0.00 N ATOM 76 NH2 ARG A 5 -11.794 5.491 -0.461 1.00 0.00 N ATOM 0 H ARG A 5 -13.125 3.488 -6.708 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.140 1.762 -5.437 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.167 2.530 -3.373 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -11.838 3.911 -4.401 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -14.256 3.824 -5.159 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -14.533 2.581 -3.956 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.328 5.471 -3.615 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -14.972 4.266 -2.517 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.082 4.163 -2.546 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -14.841 6.020 -1.361 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.963 6.652 0.036 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.960 4.979 -0.748 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.775 6.065 0.382 1.00 0.00 H new ATOM 90 N CYS A 6 -12.814 0.032 -4.349 1.00 0.00 N ATOM 91 CA CYS A 6 -13.588 -1.184 -4.130 1.00 0.00 C ATOM 92 C CYS A 6 -14.416 -1.075 -2.854 1.00 0.00 C ATOM 93 O CYS A 6 -13.925 -0.621 -1.820 1.00 0.00 O ATOM 94 CB CYS A 6 -12.660 -2.396 -4.050 1.00 0.00 C ATOM 95 SG CYS A 6 -13.448 -3.968 -4.527 1.00 0.00 S ATOM 0 H CYS A 6 -12.079 0.193 -3.660 1.00 0.00 H new ATOM 0 HA CYS A 6 -14.267 -1.312 -4.973 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.798 -2.224 -4.695 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.283 -2.485 -3.031 1.00 0.00 H new ATOM 100 N GLY A 7 -15.675 -1.493 -2.935 1.00 0.00 N ATOM 101 CA GLY A 7 -16.551 -1.431 -1.780 1.00 0.00 C ATOM 102 C GLY A 7 -16.596 -2.739 -1.013 1.00 0.00 C ATOM 103 O GLY A 7 -15.558 -3.337 -0.731 1.00 0.00 O ATOM 0 H GLY A 7 -16.104 -1.873 -3.779 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -16.214 -0.635 -1.115 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -17.558 -1.170 -2.106 1.00 0.00 H new ATOM 107 N VAL A 8 -17.803 -3.181 -0.674 1.00 0.00 N ATOM 108 CA VAL A 8 -17.982 -4.425 0.066 1.00 0.00 C ATOM 109 C VAL A 8 -18.048 -5.623 -0.874 1.00 0.00 C ATOM 110 O VAL A 8 -17.354 -6.619 -0.675 1.00 0.00 O ATOM 111 CB VAL A 8 -19.263 -4.388 0.921 1.00 0.00 C ATOM 112 CG1 VAL A 8 -20.477 -4.753 0.082 1.00 0.00 C ATOM 113 CG2 VAL A 8 -19.134 -5.317 2.119 1.00 0.00 C ATOM 0 H VAL A 8 -18.671 -2.696 -0.900 1.00 0.00 H new ATOM 0 HA VAL A 8 -17.117 -4.530 0.721 1.00 0.00 H new ATOM 0 HB VAL A 8 -19.400 -3.372 1.292 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -21.372 -4.721 0.704 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -20.580 -4.042 -0.738 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -20.351 -5.758 -0.322 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -20.049 -5.277 2.711 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -18.970 -6.337 1.772 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -18.290 -5.003 2.734 1.00 0.00 H new ATOM 123 N SER A 9 -18.888 -5.520 -1.899 1.00 0.00 N ATOM 124 CA SER A 9 -19.045 -6.597 -2.869 1.00 0.00 C ATOM 125 C SER A 9 -18.801 -6.095 -4.288 1.00 0.00 C ATOM 126 O SER A 9 -19.037 -6.812 -5.260 1.00 0.00 O ATOM 127 CB SER A 9 -20.444 -7.206 -2.764 1.00 0.00 C ATOM 128 OG SER A 9 -20.639 -8.213 -3.742 1.00 0.00 O ATOM 0 H SER A 9 -19.470 -4.702 -2.079 1.00 0.00 H new ATOM 0 HA SER A 9 -18.304 -7.364 -2.644 1.00 0.00 H new ATOM 0 HB2 SER A 9 -20.586 -7.629 -1.769 1.00 0.00 H new ATOM 0 HB3 SER A 9 -21.194 -6.425 -2.888 1.00 0.00 H new ATOM 0 HG SER A 9 -20.260 -7.917 -4.596 1.00 0.00 H new ATOM 134 N GLY A 10 -18.329 -4.858 -4.401 1.00 0.00 N ATOM 135 CA GLY A 10 -18.062 -4.283 -5.707 1.00 0.00 C ATOM 136 C GLY A 10 -16.676 -3.674 -5.803 1.00 0.00 C ATOM 137 O GLY A 10 -16.130 -3.196 -4.808 1.00 0.00 O ATOM 0 H GLY A 10 -18.127 -4.244 -3.612 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.169 -5.055 -6.469 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -18.807 -3.517 -5.922 1.00 0.00 H new ATOM 141 N CYS A 11 -16.106 -3.693 -7.004 1.00 0.00 N ATOM 142 CA CYS A 11 -14.776 -3.140 -7.228 1.00 0.00 C ATOM 143 C CYS A 11 -14.789 -2.135 -8.375 1.00 0.00 C ATOM 144 O CYS A 11 -13.751 -1.837 -8.965 1.00 0.00 O ATOM 145 CB CYS A 11 -13.782 -4.262 -7.528 1.00 0.00 C ATOM 146 SG CYS A 11 -12.502 -4.482 -6.250 1.00 0.00 S ATOM 0 H CYS A 11 -16.545 -4.086 -7.837 1.00 0.00 H new ATOM 0 HA CYS A 11 -14.467 -2.621 -6.321 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -14.330 -5.197 -7.643 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.296 -4.057 -8.482 1.00 0.00 H new ATOM 151 N HIS A 12 -15.973 -1.615 -8.685 1.00 0.00 N ATOM 152 CA HIS A 12 -16.124 -0.643 -9.761 1.00 0.00 C ATOM 153 C HIS A 12 -16.823 0.617 -9.259 1.00 0.00 C ATOM 154 O HIS A 12 -17.816 1.058 -9.836 1.00 0.00 O ATOM 155 CB HIS A 12 -16.916 -1.252 -10.919 1.00 0.00 C ATOM 156 CG HIS A 12 -16.055 -1.749 -12.039 1.00 0.00 C ATOM 157 ND1 HIS A 12 -16.563 -2.374 -13.158 1.00 0.00 N ATOM 158 CD2 HIS A 12 -14.713 -1.709 -12.210 1.00 0.00 C ATOM 159 CE1 HIS A 12 -15.571 -2.699 -13.968 1.00 0.00 C ATOM 160 NE2 HIS A 12 -14.438 -2.306 -13.415 1.00 0.00 N ATOM 0 H HIS A 12 -16.842 -1.851 -8.206 1.00 0.00 H new ATOM 0 HA HIS A 12 -15.130 -0.370 -10.114 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -17.519 -2.078 -10.541 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -17.608 -0.505 -11.308 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -13.993 -1.286 -11.526 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -15.670 -3.200 -14.920 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -13.509 -2.427 -13.818 1.00 0.00 H new ATOM 169 N LEU A 13 -16.303 1.186 -8.176 1.00 0.00 N ATOM 170 CA LEU A 13 -16.875 2.384 -7.590 1.00 0.00 C ATOM 171 C LEU A 13 -16.096 3.626 -8.012 1.00 0.00 C ATOM 172 O LEU A 13 -14.868 3.655 -7.938 1.00 0.00 O ATOM 173 CB LEU A 13 -16.873 2.261 -6.070 1.00 0.00 C ATOM 174 CG LEU A 13 -17.475 0.965 -5.524 1.00 0.00 C ATOM 175 CD1 LEU A 13 -16.391 -0.084 -5.328 1.00 0.00 C ATOM 176 CD2 LEU A 13 -18.210 1.228 -4.218 1.00 0.00 C ATOM 0 H LEU A 13 -15.481 0.831 -7.687 1.00 0.00 H new ATOM 0 HA LEU A 13 -17.899 2.488 -7.948 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -15.846 2.344 -5.715 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -17.424 3.104 -5.652 1.00 0.00 H new ATOM 0 HG LEU A 13 -18.193 0.584 -6.250 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -16.837 -1.000 -4.939 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -15.909 -0.292 -6.283 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -15.649 0.287 -4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -18.632 0.295 -3.844 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -17.513 1.632 -3.483 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -19.012 1.946 -4.390 1.00 0.00 H new ATOM 188 N LYS A 14 -16.817 4.649 -8.458 1.00 0.00 N ATOM 189 CA LYS A 14 -16.196 5.890 -8.892 1.00 0.00 C ATOM 190 C LYS A 14 -16.285 6.955 -7.803 1.00 0.00 C ATOM 191 O LYS A 14 -17.330 7.577 -7.613 1.00 0.00 O ATOM 192 CB LYS A 14 -16.873 6.387 -10.168 1.00 0.00 C ATOM 193 CG LYS A 14 -17.140 7.881 -10.172 1.00 0.00 C ATOM 194 CD LYS A 14 -18.419 8.215 -10.921 1.00 0.00 C ATOM 195 CE LYS A 14 -18.292 7.908 -12.404 1.00 0.00 C ATOM 196 NZ LYS A 14 -19.123 8.824 -13.234 1.00 0.00 N ATOM 0 H LYS A 14 -17.835 4.641 -8.528 1.00 0.00 H new ATOM 0 HA LYS A 14 -15.142 5.697 -9.093 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -16.246 6.136 -11.023 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -17.817 5.857 -10.299 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.213 8.242 -9.146 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.300 8.401 -10.633 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.248 7.646 -10.500 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -18.656 9.270 -10.786 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.248 7.993 -12.704 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -18.594 6.877 -12.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -19.009 8.582 -14.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -20.123 8.725 -12.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -18.819 9.806 -13.078 1.00 0.00 H new ATOM 210 N ILE A 15 -15.182 7.161 -7.091 1.00 0.00 N ATOM 211 CA ILE A 15 -15.135 8.149 -6.022 1.00 0.00 C ATOM 212 C ILE A 15 -14.324 9.371 -6.439 1.00 0.00 C ATOM 213 O ILE A 15 -13.246 9.243 -7.021 1.00 0.00 O ATOM 214 CB ILE A 15 -14.525 7.556 -4.739 1.00 0.00 C ATOM 215 CG1 ILE A 15 -14.591 8.575 -3.602 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.089 7.120 -4.986 1.00 0.00 C ATOM 217 CD1 ILE A 15 -13.685 9.770 -3.807 1.00 0.00 C ATOM 0 H ILE A 15 -14.308 6.656 -7.236 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.163 8.450 -5.822 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.104 6.679 -4.450 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -15.619 8.923 -3.496 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.323 8.082 -2.667 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -12.672 6.703 -4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -13.068 6.364 -5.771 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -12.496 7.980 -5.296 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.784 10.451 -2.962 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -12.651 9.434 -3.883 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -13.967 10.287 -4.724 1.00 0.00 H new ATOM 229 N THR A 16 -14.849 10.554 -6.139 1.00 0.00 N ATOM 230 CA THR A 16 -14.171 11.798 -6.484 1.00 0.00 C ATOM 231 C THR A 16 -13.361 12.323 -5.303 1.00 0.00 C ATOM 232 O THR A 16 -13.919 12.704 -4.274 1.00 0.00 O ATOM 233 CB THR A 16 -15.188 12.852 -6.926 1.00 0.00 C ATOM 234 OG1 THR A 16 -15.989 12.361 -7.987 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.549 14.142 -7.391 1.00 0.00 C ATOM 0 H THR A 16 -15.740 10.678 -5.659 1.00 0.00 H new ATOM 0 HA THR A 16 -13.488 11.593 -7.308 1.00 0.00 H new ATOM 0 HB THR A 16 -15.790 13.063 -6.042 1.00 0.00 H new ATOM 0 HG1 THR A 16 -16.407 11.517 -7.718 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.326 14.846 -7.690 1.00 0.00 H new ATOM 0 HG22 THR A 16 -13.964 14.572 -6.578 1.00 0.00 H new ATOM 0 HG23 THR A 16 -13.897 13.939 -8.240 1.00 0.00 H new ATOM 243 N CYS A 17 -12.041 12.340 -5.459 1.00 0.00 N ATOM 244 CA CYS A 17 -11.152 12.817 -4.407 1.00 0.00 C ATOM 245 C CYS A 17 -10.381 14.052 -4.867 1.00 0.00 C ATOM 246 O CYS A 17 -9.899 14.109 -5.998 1.00 0.00 O ATOM 247 CB CYS A 17 -10.174 11.714 -3.998 1.00 0.00 C ATOM 248 SG CYS A 17 -10.910 10.047 -3.960 1.00 0.00 S ATOM 0 H CYS A 17 -11.564 12.029 -6.305 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.761 13.090 -3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -9.333 11.713 -4.691 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.773 11.946 -3.011 1.00 0.00 H new ATOM 253 N SER A 18 -10.272 15.040 -3.983 1.00 0.00 N ATOM 254 CA SER A 18 -9.561 16.273 -4.301 1.00 0.00 C ATOM 255 C SER A 18 -9.022 16.938 -3.038 1.00 0.00 C ATOM 256 O SER A 18 -9.588 16.788 -1.955 1.00 0.00 O ATOM 257 CB SER A 18 -10.485 17.240 -5.045 1.00 0.00 C ATOM 258 OG SER A 18 -9.777 17.962 -6.037 1.00 0.00 O ATOM 0 H SER A 18 -10.666 15.010 -3.043 1.00 0.00 H new ATOM 0 HA SER A 18 -8.717 16.019 -4.942 1.00 0.00 H new ATOM 0 HB2 SER A 18 -11.301 16.685 -5.508 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.935 17.935 -4.336 1.00 0.00 H new ATOM 0 HG SER A 18 -10.390 18.571 -6.499 1.00 0.00 H new ATOM 264 N ALA A 19 -7.924 17.672 -3.185 1.00 0.00 N ATOM 265 CA ALA A 19 -7.305 18.360 -2.059 1.00 0.00 C ATOM 266 C ALA A 19 -6.623 17.369 -1.125 1.00 0.00 C ATOM 267 O ALA A 19 -5.620 17.690 -0.487 1.00 0.00 O ATOM 268 CB ALA A 19 -8.344 19.175 -1.302 1.00 0.00 C ATOM 0 H ALA A 19 -7.444 17.806 -4.075 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.545 19.037 -2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.868 19.683 -0.464 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -8.785 19.914 -1.971 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.125 18.512 -0.928 1.00 0.00 H new ATOM 274 N GLU A 20 -7.174 16.164 -1.051 1.00 0.00 N ATOM 275 CA GLU A 20 -6.623 15.119 -0.199 1.00 0.00 C ATOM 276 C GLU A 20 -5.958 14.035 -1.041 1.00 0.00 C ATOM 277 O GLU A 20 -4.752 13.806 -0.938 1.00 0.00 O ATOM 278 CB GLU A 20 -7.729 14.509 0.661 1.00 0.00 C ATOM 279 CG GLU A 20 -7.468 14.619 2.153 1.00 0.00 C ATOM 280 CD GLU A 20 -7.570 13.284 2.863 1.00 0.00 C ATOM 281 OE1 GLU A 20 -6.543 12.579 2.954 1.00 0.00 O ATOM 282 OE2 GLU A 20 -8.678 12.943 3.330 1.00 0.00 O ATOM 0 H GLU A 20 -8.005 15.886 -1.573 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.869 15.563 0.451 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.673 15.002 0.428 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -7.845 13.458 0.397 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.474 15.037 2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -8.182 15.315 2.593 1.00 0.00 H new ATOM 289 N GLU A 21 -6.753 13.373 -1.873 1.00 0.00 N ATOM 290 CA GLU A 21 -6.249 12.315 -2.738 1.00 0.00 C ATOM 291 C GLU A 21 -6.271 12.758 -4.198 1.00 0.00 C ATOM 292 O GLU A 21 -7.237 13.367 -4.656 1.00 0.00 O ATOM 293 CB GLU A 21 -7.089 11.051 -2.565 1.00 0.00 C ATOM 294 CG GLU A 21 -8.229 11.211 -1.573 1.00 0.00 C ATOM 295 CD GLU A 21 -8.420 9.987 -0.699 1.00 0.00 C ATOM 296 OE1 GLU A 21 -8.963 8.979 -1.201 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.028 10.035 0.485 1.00 0.00 O ATOM 0 H GLU A 21 -7.753 13.552 -1.967 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.218 12.101 -2.455 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.498 10.761 -3.533 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.443 10.237 -2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.036 12.077 -0.941 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -9.152 11.412 -2.116 1.00 0.00 H new ATOM 304 N THR A 22 -5.200 12.453 -4.923 1.00 0.00 N ATOM 305 CA THR A 22 -5.102 12.827 -6.329 1.00 0.00 C ATOM 306 C THR A 22 -4.592 11.664 -7.174 1.00 0.00 C ATOM 307 O THR A 22 -4.587 11.735 -8.403 1.00 0.00 O ATOM 308 CB THR A 22 -4.174 14.033 -6.493 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.867 13.723 -6.043 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.642 15.256 -5.735 1.00 0.00 C ATOM 0 H THR A 22 -4.390 11.949 -4.562 1.00 0.00 H new ATOM 0 HA THR A 22 -6.101 13.091 -6.676 1.00 0.00 H new ATOM 0 HB THR A 22 -4.182 14.261 -7.559 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.212 14.234 -6.563 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.939 16.074 -5.894 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.629 15.550 -6.093 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.696 15.026 -4.671 1.00 0.00 H new ATOM 318 N PHE A 23 -4.160 10.598 -6.511 1.00 0.00 N ATOM 319 CA PHE A 23 -3.644 9.427 -7.204 1.00 0.00 C ATOM 320 C PHE A 23 -4.655 8.284 -7.186 1.00 0.00 C ATOM 321 O PHE A 23 -5.497 8.198 -6.294 1.00 0.00 O ATOM 322 CB PHE A 23 -2.337 8.973 -6.555 1.00 0.00 C ATOM 323 CG PHE A 23 -1.114 9.603 -7.159 1.00 0.00 C ATOM 324 CD1 PHE A 23 -1.105 10.948 -7.492 1.00 0.00 C ATOM 325 CD2 PHE A 23 0.027 8.851 -7.393 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.018 11.531 -8.047 1.00 0.00 C ATOM 327 CE2 PHE A 23 1.153 9.429 -7.948 1.00 0.00 C ATOM 328 CZ PHE A 23 1.149 10.771 -8.275 1.00 0.00 C ATOM 0 H PHE A 23 -4.157 10.522 -5.494 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.460 9.702 -8.243 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.369 9.208 -5.491 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.256 7.889 -6.640 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.986 11.547 -7.316 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.036 7.801 -7.139 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.012 12.580 -8.302 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.035 8.832 -8.126 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.028 11.225 -8.708 1.00 0.00 H new ATOM 338 N CYS A 24 -4.556 7.403 -8.178 1.00 0.00 N ATOM 339 CA CYS A 24 -5.450 6.257 -8.279 1.00 0.00 C ATOM 340 C CYS A 24 -4.683 4.966 -8.004 1.00 0.00 C ATOM 341 O CYS A 24 -4.041 4.413 -8.896 1.00 0.00 O ATOM 342 CB CYS A 24 -6.088 6.200 -9.667 1.00 0.00 C ATOM 343 SG CYS A 24 -7.383 7.451 -9.948 1.00 0.00 S ATOM 0 H CYS A 24 -3.863 7.463 -8.924 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.239 6.366 -7.535 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.308 6.326 -10.418 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.517 5.209 -9.816 1.00 0.00 H new ATOM 348 N TYR A 25 -4.743 4.499 -6.761 1.00 0.00 N ATOM 349 CA TYR A 25 -4.041 3.284 -6.369 1.00 0.00 C ATOM 350 C TYR A 25 -4.980 2.083 -6.333 1.00 0.00 C ATOM 351 O TYR A 25 -6.109 2.174 -5.849 1.00 0.00 O ATOM 352 CB TYR A 25 -3.385 3.470 -4.999 1.00 0.00 C ATOM 353 CG TYR A 25 -4.357 3.378 -3.844 1.00 0.00 C ATOM 354 CD1 TYR A 25 -5.282 4.387 -3.609 1.00 0.00 C ATOM 355 CD2 TYR A 25 -4.349 2.282 -2.991 1.00 0.00 C ATOM 356 CE1 TYR A 25 -6.172 4.306 -2.555 1.00 0.00 C ATOM 357 CE2 TYR A 25 -5.236 2.195 -1.935 1.00 0.00 C ATOM 358 CZ TYR A 25 -6.146 3.209 -1.721 1.00 0.00 C ATOM 359 OH TYR A 25 -7.031 3.125 -0.671 1.00 0.00 O ATOM 0 H TYR A 25 -5.270 4.944 -6.009 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.272 3.091 -7.116 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.610 2.715 -4.871 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.891 4.441 -4.971 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.306 5.248 -4.260 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.639 1.485 -3.156 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.885 5.099 -2.385 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -5.217 1.337 -1.280 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.881 2.289 -0.182 1.00 0.00 H new ATOM 369 N LYS A 26 -4.496 0.956 -6.843 1.00 0.00 N ATOM 370 CA LYS A 26 -5.275 -0.275 -6.869 1.00 0.00 C ATOM 371 C LYS A 26 -4.419 -1.455 -6.422 1.00 0.00 C ATOM 372 O LYS A 26 -3.663 -2.022 -7.212 1.00 0.00 O ATOM 373 CB LYS A 26 -5.826 -0.532 -8.273 1.00 0.00 C ATOM 374 CG LYS A 26 -6.181 -1.988 -8.530 1.00 0.00 C ATOM 375 CD LYS A 26 -6.094 -2.330 -10.009 1.00 0.00 C ATOM 376 CE LYS A 26 -4.661 -2.270 -10.511 1.00 0.00 C ATOM 377 NZ LYS A 26 -4.360 -3.370 -11.468 1.00 0.00 N ATOM 0 H LYS A 26 -3.563 0.870 -7.246 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.112 -0.165 -6.179 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.714 0.082 -8.424 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.088 -0.211 -9.008 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.507 -2.633 -7.966 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.190 -2.187 -8.168 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.498 -3.328 -10.177 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.710 -1.636 -10.581 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.486 -1.309 -10.996 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.977 -2.329 -9.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.452 -3.182 -11.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.302 -4.272 -10.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.115 -3.426 -12.181 1.00 0.00 H new ATOM 391 N TRP A 27 -4.534 -1.813 -5.148 1.00 0.00 N ATOM 392 CA TRP A 27 -3.764 -2.920 -4.590 1.00 0.00 C ATOM 393 C TRP A 27 -4.608 -4.187 -4.508 1.00 0.00 C ATOM 394 O TRP A 27 -5.737 -4.162 -4.019 1.00 0.00 O ATOM 395 CB TRP A 27 -3.241 -2.546 -3.202 1.00 0.00 C ATOM 396 CG TRP A 27 -2.769 -3.723 -2.404 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.543 -4.321 -2.471 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.514 -4.443 -1.415 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.480 -5.368 -1.584 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.678 -5.464 -0.924 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.807 -4.323 -0.896 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.093 -6.358 0.059 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.217 -5.211 0.080 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.363 -6.217 0.549 1.00 0.00 C ATOM 0 H TRP A 27 -5.153 -1.353 -4.481 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.920 -3.116 -5.251 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.420 -1.838 -3.311 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -4.031 -2.036 -2.650 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.740 -4.015 -3.126 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.673 -5.975 -1.440 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.473 -3.551 -1.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.436 -7.135 0.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.213 -5.128 0.488 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.714 -6.895 1.313 1.00 0.00 H new ATOM 415 N LEU A 28 -4.055 -5.295 -4.990 1.00 0.00 N ATOM 416 CA LEU A 28 -4.765 -6.571 -4.968 1.00 0.00 C ATOM 417 C LEU A 28 -3.931 -7.658 -4.299 1.00 0.00 C ATOM 418 O LEU A 28 -2.809 -7.941 -4.719 1.00 0.00 O ATOM 419 CB LEU A 28 -5.135 -7.002 -6.388 1.00 0.00 C ATOM 420 CG LEU A 28 -5.835 -8.360 -6.493 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.467 -8.742 -5.163 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.882 -8.333 -7.596 1.00 0.00 C ATOM 0 H LEU A 28 -3.122 -5.337 -5.399 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.676 -6.432 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.783 -6.242 -6.825 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.227 -7.031 -6.990 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.089 -9.114 -6.744 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.959 -9.710 -5.259 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.694 -8.802 -4.397 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.201 -7.988 -4.879 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.370 -9.305 -7.658 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.625 -7.567 -7.374 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.402 -8.107 -8.548 1.00 0.00 H new ATOM 434 N ASN A 29 -4.488 -8.270 -3.260 1.00 0.00 N ATOM 435 CA ASN A 29 -3.800 -9.332 -2.536 1.00 0.00 C ATOM 436 C ASN A 29 -4.425 -10.689 -2.843 1.00 0.00 C ATOM 437 O ASN A 29 -5.550 -10.973 -2.432 1.00 0.00 O ATOM 438 CB ASN A 29 -3.846 -9.064 -1.029 1.00 0.00 C ATOM 439 CG ASN A 29 -3.081 -10.105 -0.234 1.00 0.00 C ATOM 440 OD1 ASN A 29 -2.292 -10.918 -0.927 1.00 0.00 O flip ATOM 441 ND2 ASN A 29 -3.198 -10.176 0.989 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.416 -8.048 -2.900 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.760 -9.348 -2.862 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.430 -8.077 -0.825 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.884 -9.047 -0.697 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.816 -9.530 1.481 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.677 -10.880 1.511 1.00 0.00 H new ATOM 448 N LYS A 30 -3.689 -11.522 -3.571 1.00 0.00 N ATOM 449 CA LYS A 30 -4.170 -12.847 -3.937 1.00 0.00 C ATOM 450 C LYS A 30 -4.212 -13.770 -2.723 1.00 0.00 C ATOM 451 O LYS A 30 -4.628 -14.925 -2.825 1.00 0.00 O ATOM 452 CB LYS A 30 -3.276 -13.450 -5.020 1.00 0.00 C ATOM 453 CG LYS A 30 -3.732 -13.131 -6.433 1.00 0.00 C ATOM 454 CD LYS A 30 -4.449 -14.313 -7.067 1.00 0.00 C ATOM 455 CE LYS A 30 -3.465 -15.297 -7.679 1.00 0.00 C ATOM 456 NZ LYS A 30 -2.437 -15.738 -6.697 1.00 0.00 N ATOM 0 H LYS A 30 -2.756 -11.302 -3.919 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.184 -12.744 -4.324 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.258 -13.084 -4.884 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.245 -14.532 -4.893 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -4.397 -12.267 -6.416 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.870 -12.858 -7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -5.052 -14.820 -6.314 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -5.133 -13.955 -7.836 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.006 -16.166 -8.053 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.974 -14.834 -8.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.827 -16.459 -7.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.859 -14.923 -6.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -2.906 -16.141 -5.861 1.00 0.00 H new ATOM 470 N ILE A 31 -3.780 -13.257 -1.577 1.00 0.00 N ATOM 471 CA ILE A 31 -3.769 -14.039 -0.346 1.00 0.00 C ATOM 472 C ILE A 31 -4.958 -13.689 0.541 1.00 0.00 C ATOM 473 O ILE A 31 -5.785 -14.546 0.855 1.00 0.00 O ATOM 474 CB ILE A 31 -2.467 -13.819 0.449 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.250 -14.052 -0.448 1.00 0.00 C ATOM 476 CG2 ILE A 31 -2.424 -14.741 1.659 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.193 -15.442 -1.041 1.00 0.00 C ATOM 0 H ILE A 31 -3.433 -12.303 -1.474 1.00 0.00 H new ATOM 0 HA ILE A 31 -3.835 -15.087 -0.639 1.00 0.00 H new ATOM 0 HB ILE A 31 -2.443 -12.788 0.801 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.260 -13.321 -1.257 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.343 -13.875 0.131 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.499 -14.574 2.211 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -3.275 -14.531 2.307 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.467 -15.779 1.328 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.304 -15.535 -1.665 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.152 -16.178 -0.239 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.082 -15.616 -1.647 1.00 0.00 H new ATOM 489 N SER A 32 -5.038 -12.425 0.947 1.00 0.00 N ATOM 490 CA SER A 32 -6.129 -11.964 1.800 1.00 0.00 C ATOM 491 C SER A 32 -7.243 -11.335 0.970 1.00 0.00 C ATOM 492 O SER A 32 -8.030 -10.534 1.474 1.00 0.00 O ATOM 493 CB SER A 32 -5.609 -10.956 2.826 1.00 0.00 C ATOM 494 OG SER A 32 -6.403 -10.968 4.000 1.00 0.00 O ATOM 0 H SER A 32 -4.362 -11.703 0.700 1.00 0.00 H new ATOM 0 HA SER A 32 -6.537 -12.828 2.324 1.00 0.00 H new ATOM 0 HB2 SER A 32 -4.575 -11.191 3.080 1.00 0.00 H new ATOM 0 HB3 SER A 32 -5.611 -9.956 2.392 1.00 0.00 H new ATOM 0 HG SER A 32 -6.049 -10.316 4.641 1.00 0.00 H new ATOM 500 N ASN A 33 -7.304 -11.704 -0.305 1.00 0.00 N ATOM 501 CA ASN A 33 -8.322 -11.178 -1.207 1.00 0.00 C ATOM 502 C ASN A 33 -8.639 -9.720 -0.885 1.00 0.00 C ATOM 503 O ASN A 33 -9.685 -9.202 -1.274 1.00 0.00 O ATOM 504 CB ASN A 33 -9.595 -12.022 -1.115 1.00 0.00 C ATOM 505 CG ASN A 33 -9.354 -13.361 -0.449 1.00 0.00 C ATOM 506 OD1 ASN A 33 -9.979 -13.687 0.560 1.00 0.00 O ATOM 507 ND2 ASN A 33 -8.441 -14.147 -1.012 1.00 0.00 N ATOM 0 H ASN A 33 -6.660 -12.366 -0.737 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.932 -11.227 -2.224 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.352 -11.472 -0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.993 -12.184 -2.117 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.235 -15.060 -0.608 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -7.947 -13.836 -1.848 1.00 0.00 H new ATOM 514 N GLU A 34 -7.726 -9.063 -0.177 1.00 0.00 N ATOM 515 CA GLU A 34 -7.908 -7.663 0.191 1.00 0.00 C ATOM 516 C GLU A 34 -7.409 -6.747 -0.920 1.00 0.00 C ATOM 517 O GLU A 34 -6.333 -6.961 -1.476 1.00 0.00 O ATOM 518 CB GLU A 34 -7.169 -7.354 1.494 1.00 0.00 C ATOM 519 CG GLU A 34 -8.080 -6.869 2.610 1.00 0.00 C ATOM 520 CD GLU A 34 -7.309 -6.373 3.818 1.00 0.00 C ATOM 521 OE1 GLU A 34 -6.574 -5.372 3.683 1.00 0.00 O ATOM 522 OE2 GLU A 34 -7.441 -6.985 4.898 1.00 0.00 O ATOM 0 H GLU A 34 -6.854 -9.477 0.153 1.00 0.00 H new ATOM 0 HA GLU A 34 -8.973 -7.485 0.338 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -6.646 -8.251 1.827 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -6.410 -6.596 1.301 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -8.714 -6.066 2.233 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.741 -7.681 2.914 1.00 0.00 H new ATOM 529 N ARG A 35 -8.197 -5.727 -1.246 1.00 0.00 N ATOM 530 CA ARG A 35 -7.827 -4.789 -2.299 1.00 0.00 C ATOM 531 C ARG A 35 -8.044 -3.345 -1.858 1.00 0.00 C ATOM 532 O ARG A 35 -9.122 -2.982 -1.388 1.00 0.00 O ATOM 533 CB ARG A 35 -8.635 -5.072 -3.567 1.00 0.00 C ATOM 534 CG ARG A 35 -8.996 -6.537 -3.743 1.00 0.00 C ATOM 535 CD ARG A 35 -10.491 -6.721 -3.945 1.00 0.00 C ATOM 536 NE ARG A 35 -10.852 -6.744 -5.359 1.00 0.00 N ATOM 537 CZ ARG A 35 -11.315 -7.823 -5.983 1.00 0.00 C ATOM 538 NH1 ARG A 35 -11.474 -8.959 -5.317 1.00 0.00 N ATOM 539 NH2 ARG A 35 -11.621 -7.767 -7.271 1.00 0.00 N ATOM 0 H ARG A 35 -9.092 -5.530 -0.798 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.766 -4.925 -2.509 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.551 -4.481 -3.544 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.063 -4.741 -4.434 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -8.459 -6.945 -4.599 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.674 -7.100 -2.867 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -10.809 -7.651 -3.474 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.027 -5.913 -3.447 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.743 -5.885 -5.898 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.241 -9.006 -4.325 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.829 -9.786 -5.797 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -11.502 -6.895 -7.786 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -11.976 -8.596 -7.747 1.00 0.00 H new ATOM 553 N TRP A 36 -7.012 -2.524 -2.022 1.00 0.00 N ATOM 554 CA TRP A 36 -7.084 -1.116 -1.651 1.00 0.00 C ATOM 555 C TRP A 36 -7.283 -0.247 -2.890 1.00 0.00 C ATOM 556 O TRP A 36 -6.316 0.224 -3.490 1.00 0.00 O ATOM 557 CB TRP A 36 -5.811 -0.692 -0.916 1.00 0.00 C ATOM 558 CG TRP A 36 -5.662 -1.328 0.432 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.590 -1.358 1.433 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.513 -2.024 0.929 1.00 0.00 C ATOM 561 NE1 TRP A 36 -6.089 -2.031 2.520 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.815 -2.450 2.235 1.00 0.00 C ATOM 563 CE3 TRP A 36 -3.257 -2.329 0.395 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.909 -3.165 3.015 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -2.359 -3.039 1.169 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.689 -3.450 2.467 1.00 0.00 C ATOM 0 H TRP A 36 -6.114 -2.811 -2.411 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.937 -0.980 -0.986 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.945 -0.947 -1.527 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.811 0.392 -0.800 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.574 -0.917 1.378 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.584 -2.193 3.397 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.994 -2.015 -0.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -4.161 -3.483 4.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -1.386 -3.281 0.767 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.965 -4.003 3.047 1.00 0.00 H new ATOM 577 N LEU A 37 -8.539 -0.045 -3.269 1.00 0.00 N ATOM 578 CA LEU A 37 -8.864 0.763 -4.439 1.00 0.00 C ATOM 579 C LEU A 37 -9.380 2.138 -4.029 1.00 0.00 C ATOM 580 O LEU A 37 -10.304 2.250 -3.224 1.00 0.00 O ATOM 581 CB LEU A 37 -9.908 0.049 -5.302 1.00 0.00 C ATOM 582 CG LEU A 37 -9.339 -0.790 -6.447 1.00 0.00 C ATOM 583 CD1 LEU A 37 -8.980 -2.185 -5.960 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.333 -0.863 -7.596 1.00 0.00 C ATOM 0 H LEU A 37 -9.350 -0.429 -2.784 1.00 0.00 H new ATOM 0 HA LEU A 37 -7.952 0.899 -5.020 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.506 -0.598 -4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.583 0.796 -5.720 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.430 -0.310 -6.808 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.577 -2.767 -6.789 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -8.233 -2.113 -5.170 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.873 -2.676 -5.572 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -9.913 -1.464 -8.403 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.259 -1.320 -7.247 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -10.540 0.142 -7.962 1.00 0.00 H new ATOM 596 N GLY A 38 -8.776 3.181 -4.589 1.00 0.00 N ATOM 597 CA GLY A 38 -9.187 4.536 -4.269 1.00 0.00 C ATOM 598 C GLY A 38 -8.118 5.559 -4.597 1.00 0.00 C ATOM 599 O GLY A 38 -7.175 5.267 -5.332 1.00 0.00 O ATOM 0 H GLY A 38 -8.010 3.112 -5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -10.096 4.776 -4.820 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.431 4.597 -3.208 1.00 0.00 H new ATOM 603 N CYS A 39 -8.267 6.762 -4.054 1.00 0.00 N ATOM 604 CA CYS A 39 -7.315 7.833 -4.291 1.00 0.00 C ATOM 605 C CYS A 39 -6.339 7.959 -3.126 1.00 0.00 C ATOM 606 O CYS A 39 -6.742 7.970 -1.964 1.00 0.00 O ATOM 607 CB CYS A 39 -8.061 9.150 -4.488 1.00 0.00 C ATOM 608 SG CYS A 39 -9.726 8.964 -5.205 1.00 0.00 S ATOM 0 H CYS A 39 -9.043 7.018 -3.444 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.746 7.598 -5.191 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.146 9.654 -3.525 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.469 9.797 -5.135 1.00 0.00 H new ATOM 613 N ALA A 40 -5.051 8.049 -3.445 1.00 0.00 N ATOM 614 CA ALA A 40 -4.019 8.172 -2.425 1.00 0.00 C ATOM 615 C ALA A 40 -3.051 9.303 -2.752 1.00 0.00 C ATOM 616 O ALA A 40 -2.961 9.745 -3.898 1.00 0.00 O ATOM 617 CB ALA A 40 -3.266 6.858 -2.279 1.00 0.00 C ATOM 0 H ALA A 40 -4.699 8.039 -4.402 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.506 8.410 -1.479 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.497 6.962 -1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.962 6.070 -1.990 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.799 6.599 -3.229 1.00 0.00 H new ATOM 623 N LYS A 41 -2.326 9.764 -1.737 1.00 0.00 N ATOM 624 CA LYS A 41 -1.359 10.841 -1.914 1.00 0.00 C ATOM 625 C LYS A 41 -0.024 10.291 -2.404 1.00 0.00 C ATOM 626 O LYS A 41 0.514 10.746 -3.413 1.00 0.00 O ATOM 627 CB LYS A 41 -1.161 11.595 -0.598 1.00 0.00 C ATOM 628 CG LYS A 41 -1.396 13.093 -0.713 1.00 0.00 C ATOM 629 CD LYS A 41 -1.089 13.598 -2.113 1.00 0.00 C ATOM 630 CE LYS A 41 -2.359 13.800 -2.923 1.00 0.00 C ATOM 631 NZ LYS A 41 -2.138 14.701 -4.088 1.00 0.00 N ATOM 0 H LYS A 41 -2.390 9.408 -0.783 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.747 11.530 -2.664 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.839 11.186 0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.147 11.421 -0.239 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.432 13.320 -0.462 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.771 13.617 0.010 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -0.543 14.539 -2.050 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.440 12.886 -2.623 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.722 12.834 -3.275 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.135 14.219 -2.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -2.680 15.579 -3.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.126 14.928 -4.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.453 14.227 -4.958 1.00 0.00 H new ATOM 645 N THR A 42 0.502 9.308 -1.682 1.00 0.00 N ATOM 646 CA THR A 42 1.773 8.690 -2.042 1.00 0.00 C ATOM 647 C THR A 42 1.547 7.320 -2.672 1.00 0.00 C ATOM 648 O THR A 42 0.747 6.524 -2.181 1.00 0.00 O ATOM 649 CB THR A 42 2.667 8.556 -0.809 1.00 0.00 C ATOM 650 OG1 THR A 42 2.314 7.409 -0.056 1.00 0.00 O ATOM 651 CG2 THR A 42 2.596 9.752 0.115 1.00 0.00 C ATOM 0 H THR A 42 0.068 8.922 -0.844 1.00 0.00 H new ATOM 0 HA THR A 42 2.269 9.331 -2.771 1.00 0.00 H new ATOM 0 HB THR A 42 3.683 8.477 -1.196 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.898 7.340 0.728 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.254 9.591 0.969 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.911 10.646 -0.423 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.572 9.881 0.465 1.00 0.00 H new ATOM 659 N CYS A 43 2.255 7.052 -3.765 1.00 0.00 N ATOM 660 CA CYS A 43 2.126 5.778 -4.460 1.00 0.00 C ATOM 661 C CYS A 43 2.602 4.623 -3.585 1.00 0.00 C ATOM 662 O CYS A 43 3.660 4.699 -2.959 1.00 0.00 O ATOM 663 CB CYS A 43 2.922 5.799 -5.765 1.00 0.00 C ATOM 664 SG CYS A 43 3.199 4.151 -6.489 1.00 0.00 S ATOM 0 H CYS A 43 2.922 7.699 -4.187 1.00 0.00 H new ATOM 0 HA CYS A 43 1.070 5.628 -4.686 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.395 6.419 -6.490 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.887 6.272 -5.583 1.00 0.00 H new ATOM 669 N THR A 44 1.815 3.554 -3.551 1.00 0.00 N ATOM 670 CA THR A 44 2.155 2.378 -2.759 1.00 0.00 C ATOM 671 C THR A 44 2.306 1.152 -3.653 1.00 0.00 C ATOM 672 O THR A 44 1.965 0.037 -3.258 1.00 0.00 O ATOM 673 CB THR A 44 1.083 2.121 -1.700 1.00 0.00 C ATOM 674 OG1 THR A 44 1.612 1.373 -0.621 1.00 0.00 O ATOM 675 CG2 THR A 44 -0.116 1.371 -2.234 1.00 0.00 C ATOM 0 H THR A 44 0.936 3.477 -4.063 1.00 0.00 H new ATOM 0 HA THR A 44 3.106 2.567 -2.262 1.00 0.00 H new ATOM 0 HB THR A 44 0.758 3.109 -1.373 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.986 0.532 -0.958 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.839 1.222 -1.432 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.578 1.947 -3.036 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.203 0.403 -2.620 1.00 0.00 H new ATOM 683 N GLU A 45 2.820 1.370 -4.859 1.00 0.00 N ATOM 684 CA GLU A 45 3.018 0.290 -5.812 1.00 0.00 C ATOM 685 C GLU A 45 3.620 -0.935 -5.133 1.00 0.00 C ATOM 686 O GLU A 45 4.635 -0.841 -4.444 1.00 0.00 O ATOM 687 CB GLU A 45 3.926 0.760 -6.948 1.00 0.00 C ATOM 688 CG GLU A 45 3.296 0.627 -8.325 1.00 0.00 C ATOM 689 CD GLU A 45 3.486 -0.754 -8.922 1.00 0.00 C ATOM 690 OE1 GLU A 45 3.917 -1.665 -8.184 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.204 -0.923 -10.127 1.00 0.00 O ATOM 0 H GLU A 45 3.107 2.288 -5.198 1.00 0.00 H new ATOM 0 HA GLU A 45 2.047 0.009 -6.219 1.00 0.00 H new ATOM 0 HB2 GLU A 45 4.194 1.803 -6.780 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.852 0.185 -6.924 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.230 0.845 -8.256 1.00 0.00 H new ATOM 0 HG3 GLU A 45 3.731 1.371 -8.993 1.00 0.00 H new ATOM 698 N ILE A 46 2.987 -2.085 -5.337 1.00 0.00 N ATOM 699 CA ILE A 46 3.454 -3.329 -4.752 1.00 0.00 C ATOM 700 C ILE A 46 3.317 -4.481 -5.741 1.00 0.00 C ATOM 701 O ILE A 46 2.418 -5.312 -5.621 1.00 0.00 O ATOM 702 CB ILE A 46 2.682 -3.674 -3.464 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.916 -2.600 -2.401 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.102 -5.042 -2.945 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.885 -2.612 -1.293 1.00 0.00 C ATOM 0 H ILE A 46 2.146 -2.178 -5.906 1.00 0.00 H new ATOM 0 HA ILE A 46 4.506 -3.188 -4.503 1.00 0.00 H new ATOM 0 HB ILE A 46 1.617 -3.706 -3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.906 -2.740 -1.967 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.913 -1.620 -2.879 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.548 -5.272 -2.035 1.00 0.00 H new ATOM 0 HG22 ILE A 46 2.889 -5.799 -3.700 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.170 -5.037 -2.728 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.113 -1.824 -0.575 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.895 -2.442 -1.716 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.903 -3.578 -0.789 1.00 0.00 H new ATOM 717 N ASP A 47 4.215 -4.521 -6.720 1.00 0.00 N ATOM 718 CA ASP A 47 4.195 -5.569 -7.733 1.00 0.00 C ATOM 719 C ASP A 47 5.034 -6.764 -7.295 1.00 0.00 C ATOM 720 O ASP A 47 6.171 -6.933 -7.738 1.00 0.00 O ATOM 721 CB ASP A 47 4.714 -5.028 -9.065 1.00 0.00 C ATOM 722 CG ASP A 47 3.593 -4.608 -9.996 1.00 0.00 C ATOM 723 OD1 ASP A 47 2.920 -3.598 -9.697 1.00 0.00 O ATOM 724 OD2 ASP A 47 3.388 -5.287 -11.023 1.00 0.00 O ATOM 0 H ASP A 47 4.966 -3.840 -6.833 1.00 0.00 H new ATOM 0 HA ASP A 47 3.164 -5.899 -7.859 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.366 -4.175 -8.878 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.320 -5.791 -9.552 1.00 0.00 H new ATOM 729 N THR A 48 4.465 -7.591 -6.424 1.00 0.00 N ATOM 730 CA THR A 48 5.161 -8.772 -5.928 1.00 0.00 C ATOM 731 C THR A 48 4.697 -10.023 -6.667 1.00 0.00 C ATOM 732 O THR A 48 4.528 -10.007 -7.886 1.00 0.00 O ATOM 733 CB THR A 48 4.925 -8.935 -4.426 1.00 0.00 C ATOM 734 OG1 THR A 48 3.564 -9.227 -4.160 1.00 0.00 O ATOM 735 CG2 THR A 48 5.295 -7.706 -3.625 1.00 0.00 C ATOM 0 H THR A 48 3.525 -7.465 -6.048 1.00 0.00 H new ATOM 0 HA THR A 48 6.228 -8.639 -6.108 1.00 0.00 H new ATOM 0 HB THR A 48 5.572 -9.757 -4.120 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.503 -10.056 -3.641 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.103 -7.889 -2.568 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.352 -7.483 -3.768 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.697 -6.859 -3.961 1.00 0.00 H new ATOM 743 N TRP A 49 4.492 -11.103 -5.923 1.00 0.00 N ATOM 744 CA TRP A 49 4.049 -12.359 -6.508 1.00 0.00 C ATOM 745 C TRP A 49 2.551 -12.558 -6.304 1.00 0.00 C ATOM 746 O TRP A 49 1.863 -13.106 -7.166 1.00 0.00 O ATOM 747 CB TRP A 49 4.816 -13.526 -5.888 1.00 0.00 C ATOM 748 CG TRP A 49 5.075 -13.355 -4.422 1.00 0.00 C ATOM 749 CD1 TRP A 49 5.952 -12.487 -3.839 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.450 -14.074 -3.353 1.00 0.00 C ATOM 751 NE1 TRP A 49 5.910 -12.620 -2.473 1.00 0.00 N ATOM 752 CE2 TRP A 49 4.995 -13.589 -2.149 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.482 -15.080 -3.297 1.00 0.00 C ATOM 754 CZ2 TRP A 49 4.604 -14.076 -0.905 1.00 0.00 C ATOM 755 CZ3 TRP A 49 3.094 -15.562 -2.060 1.00 0.00 C ATOM 756 CH2 TRP A 49 3.654 -15.060 -0.879 1.00 0.00 C ATOM 0 H TRP A 49 4.626 -11.133 -4.912 1.00 0.00 H new ATOM 0 HA TRP A 49 4.249 -12.324 -7.579 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.253 -14.446 -6.045 1.00 0.00 H new ATOM 0 HB3 TRP A 49 5.768 -13.642 -6.407 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.587 -11.796 -4.374 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.468 -12.085 -1.808 1.00 0.00 H new ATOM 0 HE3 TRP A 49 3.045 -15.474 -4.203 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 5.035 -13.691 0.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 2.346 -16.339 -2.004 1.00 0.00 H new ATOM 0 HH2 TRP A 49 3.330 -15.457 0.071 1.00 0.00 H new ATOM 767 N ASN A 50 2.050 -12.115 -5.155 1.00 0.00 N ATOM 768 CA ASN A 50 0.635 -12.248 -4.836 1.00 0.00 C ATOM 769 C ASN A 50 -0.048 -10.885 -4.772 1.00 0.00 C ATOM 770 O ASN A 50 -1.246 -10.770 -5.025 1.00 0.00 O ATOM 771 CB ASN A 50 0.465 -12.976 -3.503 1.00 0.00 C ATOM 772 CG ASN A 50 1.583 -12.664 -2.528 1.00 0.00 C ATOM 773 OD1 ASN A 50 2.211 -11.507 -2.699 1.00 0.00 O flip ATOM 774 ND2 ASN A 50 1.879 -13.453 -1.631 1.00 0.00 N flip ATOM 0 H ASN A 50 2.605 -11.661 -4.430 1.00 0.00 H new ATOM 0 HA ASN A 50 0.164 -12.828 -5.630 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.490 -12.696 -3.058 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.431 -14.051 -3.681 1.00 0.00 H new ATOM 0 HD21 ASN A 50 1.370 -14.332 -1.536 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.634 -13.228 -0.983 1.00 0.00 H new ATOM 781 N VAL A 51 0.720 -9.857 -4.429 1.00 0.00 N ATOM 782 CA VAL A 51 0.180 -8.507 -4.325 1.00 0.00 C ATOM 783 C VAL A 51 0.494 -7.686 -5.572 1.00 0.00 C ATOM 784 O VAL A 51 1.572 -7.806 -6.153 1.00 0.00 O ATOM 785 CB VAL A 51 0.734 -7.772 -3.091 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.428 -6.285 -3.174 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.166 -8.372 -1.815 1.00 0.00 C ATOM 0 H VAL A 51 1.715 -9.932 -4.219 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.900 -8.610 -4.224 1.00 0.00 H new ATOM 0 HB VAL A 51 1.817 -7.895 -3.072 1.00 0.00 H new ATOM 0 HG11 VAL A 51 0.827 -5.782 -2.293 1.00 0.00 H new ATOM 0 HG12 VAL A 51 0.888 -5.868 -4.070 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.651 -6.138 -3.218 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.568 -7.840 -0.953 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.920 -8.282 -1.823 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.442 -9.425 -1.754 1.00 0.00 H new ATOM 797 N TYR A 52 -0.458 -6.850 -5.973 1.00 0.00 N ATOM 798 CA TYR A 52 -0.290 -6.003 -7.146 1.00 0.00 C ATOM 799 C TYR A 52 -0.814 -4.597 -6.878 1.00 0.00 C ATOM 800 O TYR A 52 -2.007 -4.328 -7.028 1.00 0.00 O ATOM 801 CB TYR A 52 -1.017 -6.607 -8.350 1.00 0.00 C ATOM 802 CG TYR A 52 -1.185 -5.641 -9.501 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.366 -4.524 -9.620 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.163 -5.843 -10.467 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.517 -3.637 -10.668 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.319 -4.960 -11.519 1.00 0.00 C ATOM 807 CZ TYR A 52 -1.494 -3.860 -11.615 1.00 0.00 C ATOM 808 OH TYR A 52 -1.647 -2.978 -12.662 1.00 0.00 O ATOM 0 H TYR A 52 -1.356 -6.742 -5.501 1.00 0.00 H new ATOM 0 HA TYR A 52 0.775 -5.942 -7.368 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.465 -7.480 -8.697 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -2.000 -6.956 -8.033 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.401 -4.347 -8.881 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -2.812 -6.704 -10.395 1.00 0.00 H new ATOM 0 HE1 TYR A 52 0.127 -2.773 -10.745 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.084 -5.131 -12.262 1.00 0.00 H new ATOM 0 HH TYR A 52 -2.200 -3.390 -13.358 1.00 0.00 H new ATOM 818 N ASN A 53 0.085 -3.701 -6.485 1.00 0.00 N ATOM 819 CA ASN A 53 -0.285 -2.322 -6.200 1.00 0.00 C ATOM 820 C ASN A 53 0.128 -1.412 -7.354 1.00 0.00 C ATOM 821 O ASN A 53 1.316 -1.261 -7.639 1.00 0.00 O ATOM 822 CB ASN A 53 0.372 -1.852 -4.901 1.00 0.00 C ATOM 823 CG ASN A 53 -0.398 -0.730 -4.234 1.00 0.00 C ATOM 824 OD1 ASN A 53 -0.967 -0.906 -3.157 1.00 0.00 O ATOM 825 ND2 ASN A 53 -0.419 0.434 -4.873 1.00 0.00 N ATOM 0 H ASN A 53 1.076 -3.907 -6.357 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.368 -2.272 -6.084 1.00 0.00 H new ATOM 0 HB2 ASN A 53 0.451 -2.693 -4.213 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.387 -1.516 -5.112 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -0.921 1.227 -4.473 1.00 0.00 H new ATOM 0 HD22 ASN A 53 0.067 0.535 -5.764 1.00 0.00 H new ATOM 832 N LYS A 54 -0.855 -0.815 -8.018 1.00 0.00 N ATOM 833 CA LYS A 54 -0.581 0.070 -9.146 1.00 0.00 C ATOM 834 C LYS A 54 -1.104 1.479 -8.886 1.00 0.00 C ATOM 835 O LYS A 54 -2.299 1.680 -8.667 1.00 0.00 O ATOM 836 CB LYS A 54 -1.209 -0.491 -10.422 1.00 0.00 C ATOM 837 CG LYS A 54 -1.333 0.531 -11.539 1.00 0.00 C ATOM 838 CD LYS A 54 -2.680 0.433 -12.237 1.00 0.00 C ATOM 839 CE LYS A 54 -2.532 0.515 -13.747 1.00 0.00 C ATOM 840 NZ LYS A 54 -3.301 1.655 -14.319 1.00 0.00 N ATOM 0 H LYS A 54 -1.845 -0.926 -7.797 1.00 0.00 H new ATOM 0 HA LYS A 54 0.500 0.127 -9.271 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.609 -1.330 -10.774 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.199 -0.883 -10.188 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.205 1.534 -11.132 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -0.534 0.377 -12.264 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.163 -0.507 -11.968 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.330 1.236 -11.890 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.478 0.623 -14.003 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.875 -0.417 -14.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.315 1.579 -15.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.276 1.632 -13.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -2.850 2.551 -14.043 1.00 0.00 H new ATOM 854 N CYS A 55 -0.200 2.453 -8.914 1.00 0.00 N ATOM 855 CA CYS A 55 -0.559 3.842 -8.684 1.00 0.00 C ATOM 856 C CYS A 55 -0.676 4.598 -10.005 1.00 0.00 C ATOM 857 O CYS A 55 0.103 4.370 -10.931 1.00 0.00 O ATOM 858 CB CYS A 55 0.492 4.510 -7.801 1.00 0.00 C ATOM 859 SG CYS A 55 1.330 3.375 -6.649 1.00 0.00 S ATOM 0 H CYS A 55 0.792 2.301 -9.095 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.526 3.868 -8.182 1.00 0.00 H new ATOM 0 HB2 CYS A 55 1.240 4.980 -8.439 1.00 0.00 H new ATOM 0 HB3 CYS A 55 0.016 5.306 -7.228 1.00 0.00 H new ATOM 864 N CYS A 56 -1.648 5.500 -10.085 1.00 0.00 N ATOM 865 CA CYS A 56 -1.857 6.290 -11.293 1.00 0.00 C ATOM 866 C CYS A 56 -2.085 7.758 -10.949 1.00 0.00 C ATOM 867 O CYS A 56 -2.197 8.120 -9.778 1.00 0.00 O ATOM 868 CB CYS A 56 -3.045 5.746 -12.086 1.00 0.00 C ATOM 869 SG CYS A 56 -2.600 5.064 -13.717 1.00 0.00 S ATOM 0 H CYS A 56 -2.303 5.702 -9.329 1.00 0.00 H new ATOM 0 HA CYS A 56 -0.959 6.215 -11.906 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.534 4.968 -11.500 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.773 6.546 -12.225 1.00 0.00 H new ATOM 874 N THR A 57 -2.150 8.601 -11.975 1.00 0.00 N ATOM 875 CA THR A 57 -2.364 10.029 -11.776 1.00 0.00 C ATOM 876 C THR A 57 -3.430 10.558 -12.731 1.00 0.00 C ATOM 877 O THR A 57 -3.747 11.747 -12.727 1.00 0.00 O ATOM 878 CB THR A 57 -1.056 10.796 -11.977 1.00 0.00 C ATOM 879 OG1 THR A 57 -1.244 11.884 -12.864 1.00 0.00 O ATOM 880 CG2 THR A 57 0.059 9.937 -12.535 1.00 0.00 C ATOM 0 H THR A 57 -2.058 8.320 -12.951 1.00 0.00 H new ATOM 0 HA THR A 57 -2.711 10.179 -10.754 1.00 0.00 H new ATOM 0 HB THR A 57 -0.767 11.142 -10.984 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.397 12.363 -12.978 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.959 10.541 -12.654 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.262 9.114 -11.850 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.240 9.537 -13.504 1.00 0.00 H new ATOM 888 N THR A 58 -3.977 9.666 -13.549 1.00 0.00 N ATOM 889 CA THR A 58 -5.007 10.042 -14.510 1.00 0.00 C ATOM 890 C THR A 58 -6.386 9.606 -14.026 1.00 0.00 C ATOM 891 O THR A 58 -6.506 8.751 -13.149 1.00 0.00 O ATOM 892 CB THR A 58 -4.713 9.418 -15.875 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.710 8.473 -16.219 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.374 8.715 -15.935 1.00 0.00 C ATOM 0 H THR A 58 -3.725 8.678 -13.566 1.00 0.00 H new ATOM 0 HA THR A 58 -5.001 11.128 -14.606 1.00 0.00 H new ATOM 0 HB THR A 58 -4.700 10.251 -16.577 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.431 7.581 -15.924 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.228 8.295 -16.930 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.578 9.429 -15.722 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.350 7.914 -15.196 1.00 0.00 H new ATOM 902 N ASN A 59 -7.426 10.202 -14.603 1.00 0.00 N ATOM 903 CA ASN A 59 -8.797 9.874 -14.230 1.00 0.00 C ATOM 904 C ASN A 59 -9.023 8.366 -14.260 1.00 0.00 C ATOM 905 O ASN A 59 -8.342 7.640 -14.984 1.00 0.00 O ATOM 906 CB ASN A 59 -9.784 10.569 -15.169 1.00 0.00 C ATOM 907 CG ASN A 59 -10.939 9.669 -15.563 1.00 0.00 C ATOM 908 OD1 ASN A 59 -10.738 8.603 -16.147 1.00 0.00 O ATOM 909 ND2 ASN A 59 -12.156 10.095 -15.247 1.00 0.00 N ATOM 0 H ASN A 59 -7.345 10.913 -15.329 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.965 10.228 -13.213 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -10.174 11.464 -14.684 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -9.259 10.896 -16.067 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -12.972 9.532 -15.488 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.275 10.985 -14.763 1.00 0.00 H new ATOM 916 N LEU A 60 -9.983 7.902 -13.468 1.00 0.00 N ATOM 917 CA LEU A 60 -10.301 6.481 -13.401 1.00 0.00 C ATOM 918 C LEU A 60 -9.186 5.644 -14.018 1.00 0.00 C ATOM 919 O LEU A 60 -9.440 4.750 -14.825 1.00 0.00 O ATOM 920 CB LEU A 60 -11.623 6.201 -14.114 1.00 0.00 C ATOM 921 CG LEU A 60 -12.817 7.011 -13.605 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.065 6.689 -14.412 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.051 6.741 -12.126 1.00 0.00 C ATOM 0 H LEU A 60 -10.555 8.490 -12.863 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.397 6.203 -12.351 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.494 6.401 -15.178 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.854 5.140 -14.015 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.593 8.070 -13.730 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -14.903 7.275 -14.035 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.894 6.934 -15.460 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.294 5.627 -14.320 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -13.904 7.325 -11.780 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.253 5.680 -11.977 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.164 7.024 -11.560 1.00 0.00 H new ATOM 935 N CYS A 61 -7.949 5.940 -13.631 1.00 0.00 N ATOM 936 CA CYS A 61 -6.793 5.215 -14.143 1.00 0.00 C ATOM 937 C CYS A 61 -6.762 3.790 -13.599 1.00 0.00 C ATOM 938 O CYS A 61 -6.012 2.944 -14.087 1.00 0.00 O ATOM 939 CB CYS A 61 -5.502 5.945 -13.769 1.00 0.00 C ATOM 940 SG CYS A 61 -4.122 5.655 -14.923 1.00 0.00 S ATOM 0 H CYS A 61 -7.722 6.678 -12.964 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.874 5.169 -15.229 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.703 7.015 -13.722 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.198 5.633 -12.770 1.00 0.00 H new ATOM 945 N ASN A 62 -7.582 3.533 -12.586 1.00 0.00 N ATOM 946 CA ASN A 62 -7.650 2.211 -11.974 1.00 0.00 C ATOM 947 C ASN A 62 -8.904 1.468 -12.422 1.00 0.00 C ATOM 948 O ASN A 62 -10.007 1.753 -11.953 1.00 0.00 O ATOM 949 CB ASN A 62 -7.630 2.331 -10.450 1.00 0.00 C ATOM 950 CG ASN A 62 -8.389 1.208 -9.770 1.00 0.00 C ATOM 951 OD1 ASN A 62 -8.595 1.338 -8.464 1.00 0.00 O flip ATOM 952 ND2 ASN A 62 -8.785 0.235 -10.411 1.00 0.00 N flip ATOM 0 H ASN A 62 -8.209 4.223 -12.171 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.778 1.642 -12.298 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.597 2.330 -10.102 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.064 3.287 -10.158 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.604 0.177 -11.413 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -9.294 -0.513 -9.940 1.00 0.00 H new ATOM 959 N THR A 63 -8.728 0.516 -13.333 1.00 0.00 N ATOM 960 CA THR A 63 -9.847 -0.267 -13.844 1.00 0.00 C ATOM 961 C THR A 63 -9.910 -1.632 -13.166 1.00 0.00 C ATOM 962 O THR A 63 -9.681 -2.647 -13.858 1.00 0.00 O ATOM 963 CB THR A 63 -9.724 -0.442 -15.358 1.00 0.00 C ATOM 964 OG1 THR A 63 -8.445 -0.943 -15.704 1.00 0.00 O ATOM 965 CG2 THR A 63 -9.937 0.844 -16.128 1.00 0.00 C ATOM 966 OXT THR A 63 -10.188 -1.675 -11.949 1.00 0.00 O ATOM 0 H THR A 63 -7.822 0.269 -13.732 1.00 0.00 H new ATOM 0 HA THR A 63 -10.768 0.272 -13.621 1.00 0.00 H new ATOM 0 HB THR A 63 -10.510 -1.146 -15.632 1.00 0.00 H new ATOM 0 HG1 THR A 63 -8.284 -1.785 -15.229 1.00 0.00 H new ATOM 0 HG21 THR A 63 -9.836 0.650 -17.196 1.00 0.00 H new ATOM 0 HG22 THR A 63 -10.935 1.230 -15.922 1.00 0.00 H new ATOM 0 HG23 THR A 63 -9.193 1.579 -15.821 1.00 0.00 H new