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 29 ASN :FLIP amide:sc= -2.5 F(o=-8.3!,f=-5.1) USER MOD Set 1.2: A 50 ASN : amide:sc= -2.55! C(o=-5.1!,f=-19!) USER MOD Set 2.1: A 4 TYR OH : rot 180:sc= -0.0162 USER MOD Set 2.2: A 12 HIS : no HD1:sc= -0.505 X(o=-0.52,f=-0.23) USER MOD Single : A 1 MET CE :methyl -163:sc= 0 (180deg=-0.164) USER MOD Single : A 1 MET N :NH3+ -177:sc= 1.09 (180deg=1.04) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.745 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 30:sc= -4.44! USER MOD Single : A 26 LYS NZ :NH3+ 148:sc= -0.0992 (180deg=-0.391) USER MOD Single : A 30 LYS NZ :NH3+ 149:sc= 0.137 (180deg=0.0019) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -2.36! C(o=-2.4!,f=-3.1!) USER MOD Single : A 41 LYS NZ :NH3+ -109:sc= 0.274 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.127! USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 ASN :FLIP amide:sc= -15.9! C(o=-18!,f=-16!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -90:sc= 0.776 USER MOD Single : A 59 ASN :FLIP amide:sc= -1.11 F(o=-4.3!,f=-1.1) USER MOD Single : A 62 ASN :FLIP amide:sc= -6.13! C(o=-8.8!,f=-6.1!) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.313 13.791 -9.308 1.00 0.00 N ATOM 2 CA MET A 1 -10.326 13.273 -10.265 1.00 0.00 C ATOM 3 C MET A 1 -11.184 12.185 -9.627 1.00 0.00 C ATOM 4 O MET A 1 -11.148 11.986 -8.412 1.00 0.00 O ATOM 5 CB MET A 1 -9.601 12.719 -11.492 1.00 0.00 C ATOM 6 CG MET A 1 -8.951 11.364 -11.256 1.00 0.00 C ATOM 7 SD MET A 1 -8.894 10.915 -9.511 1.00 0.00 S ATOM 8 CE MET A 1 -7.142 10.611 -9.296 1.00 0.00 C ATOM 0 H1 MET A 1 -8.778 14.564 -9.753 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.791 14.146 -8.455 1.00 0.00 H new ATOM 0 H3 MET A 1 -8.660 13.025 -9.045 1.00 0.00 H new ATOM 0 HA MET A 1 -10.990 14.087 -10.556 1.00 0.00 H new ATOM 0 HB2 MET A 1 -10.311 12.634 -12.315 1.00 0.00 H new ATOM 0 HB3 MET A 1 -8.836 13.430 -11.803 1.00 0.00 H new ATOM 0 HG2 MET A 1 -9.502 10.601 -11.806 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.938 11.377 -11.657 1.00 0.00 H new ATOM 0 HE1 MET A 1 -6.981 10.044 -8.379 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.764 10.042 -10.146 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.613 11.562 -9.232 1.00 0.00 H new ATOM 20 N GLU A 2 -11.954 11.485 -10.452 1.00 0.00 N ATOM 21 CA GLU A 2 -12.819 10.419 -9.971 1.00 0.00 C ATOM 22 C GLU A 2 -12.178 9.054 -10.202 1.00 0.00 C ATOM 23 O GLU A 2 -11.680 8.768 -11.290 1.00 0.00 O ATOM 24 CB GLU A 2 -14.174 10.488 -10.677 1.00 0.00 C ATOM 25 CG GLU A 2 -14.972 11.738 -10.341 1.00 0.00 C ATOM 26 CD GLU A 2 -16.191 11.906 -11.227 1.00 0.00 C ATOM 27 OE1 GLU A 2 -16.022 12.276 -12.407 1.00 0.00 O ATOM 28 OE2 GLU A 2 -17.317 11.668 -10.739 1.00 0.00 O ATOM 0 H GLU A 2 -11.996 11.639 -11.460 1.00 0.00 H new ATOM 0 HA GLU A 2 -12.965 10.552 -8.899 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -14.015 10.447 -11.755 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.760 9.609 -10.407 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.288 11.694 -9.299 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.330 12.613 -10.443 1.00 0.00 H new ATOM 35 N CYS A 3 -12.191 8.216 -9.169 1.00 0.00 N ATOM 36 CA CYS A 3 -11.606 6.883 -9.261 1.00 0.00 C ATOM 37 C CYS A 3 -12.688 5.808 -9.273 1.00 0.00 C ATOM 38 O CYS A 3 -13.873 6.105 -9.422 1.00 0.00 O ATOM 39 CB CYS A 3 -10.646 6.643 -8.095 1.00 0.00 C ATOM 40 SG CYS A 3 -9.010 7.418 -8.307 1.00 0.00 S ATOM 0 H CYS A 3 -12.599 8.436 -8.261 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.053 6.823 -10.198 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -11.100 7.023 -7.180 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.513 5.569 -7.963 1.00 0.00 H new ATOM 45 N TYR A 4 -12.268 4.557 -9.117 1.00 0.00 N ATOM 46 CA TYR A 4 -13.193 3.431 -9.111 1.00 0.00 C ATOM 47 C TYR A 4 -13.019 2.592 -7.848 1.00 0.00 C ATOM 48 O TYR A 4 -12.054 1.838 -7.722 1.00 0.00 O ATOM 49 CB TYR A 4 -12.964 2.561 -10.347 1.00 0.00 C ATOM 50 CG TYR A 4 -14.139 2.526 -11.298 1.00 0.00 C ATOM 51 CD1 TYR A 4 -15.408 2.908 -10.882 1.00 0.00 C ATOM 52 CD2 TYR A 4 -13.979 2.108 -12.615 1.00 0.00 C ATOM 53 CE1 TYR A 4 -16.483 2.876 -11.750 1.00 0.00 C ATOM 54 CE2 TYR A 4 -15.049 2.074 -13.487 1.00 0.00 C ATOM 55 CZ TYR A 4 -16.298 2.458 -13.051 1.00 0.00 C ATOM 56 OH TYR A 4 -17.367 2.425 -13.918 1.00 0.00 O ATOM 0 H TYR A 4 -11.289 4.297 -8.993 1.00 0.00 H new ATOM 0 HA TYR A 4 -14.210 3.823 -9.128 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -12.088 2.929 -10.881 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -12.738 1.544 -10.027 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -15.557 3.235 -9.864 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -13.002 1.805 -12.961 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -17.463 3.177 -11.411 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -14.907 1.748 -14.507 1.00 0.00 H new ATOM 0 HH TYR A 4 -17.067 2.108 -14.795 1.00 0.00 H new ATOM 66 N ARG A 5 -13.958 2.723 -6.917 1.00 0.00 N ATOM 67 CA ARG A 5 -13.907 1.970 -5.670 1.00 0.00 C ATOM 68 C ARG A 5 -14.662 0.653 -5.809 1.00 0.00 C ATOM 69 O ARG A 5 -15.471 0.485 -6.722 1.00 0.00 O ATOM 70 CB ARG A 5 -14.497 2.796 -4.524 1.00 0.00 C ATOM 71 CG ARG A 5 -15.918 3.267 -4.782 1.00 0.00 C ATOM 72 CD ARG A 5 -16.094 4.733 -4.418 1.00 0.00 C ATOM 73 NE ARG A 5 -15.289 5.110 -3.260 1.00 0.00 N ATOM 74 CZ ARG A 5 -15.358 4.496 -2.083 1.00 0.00 C ATOM 75 NH1 ARG A 5 -16.192 3.477 -1.912 1.00 0.00 N ATOM 76 NH2 ARG A 5 -14.595 4.897 -1.077 1.00 0.00 N ATOM 0 H ARG A 5 -14.763 3.343 -7.003 1.00 0.00 H new ATOM 0 HA ARG A 5 -12.863 1.751 -5.444 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -14.481 2.200 -3.612 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -13.862 3.664 -4.349 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -16.166 3.120 -5.833 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -16.614 2.661 -4.202 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -15.816 5.354 -5.270 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -17.145 4.931 -4.208 1.00 0.00 H new ATOM 0 HE ARG A 5 -14.637 5.888 -3.360 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.781 3.165 -2.684 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -16.244 3.007 -1.008 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.952 5.679 -1.204 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.650 4.424 -0.175 1.00 0.00 H new ATOM 90 N CYS A 6 -14.391 -0.281 -4.906 1.00 0.00 N ATOM 91 CA CYS A 6 -15.046 -1.583 -4.940 1.00 0.00 C ATOM 92 C CYS A 6 -15.816 -1.844 -3.650 1.00 0.00 C ATOM 93 O CYS A 6 -15.229 -1.953 -2.574 1.00 0.00 O ATOM 94 CB CYS A 6 -14.012 -2.689 -5.162 1.00 0.00 C ATOM 95 SG CYS A 6 -14.658 -4.136 -6.061 1.00 0.00 S ATOM 0 H CYS A 6 -13.724 -0.162 -4.143 1.00 0.00 H new ATOM 0 HA CYS A 6 -15.755 -1.582 -5.768 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -13.168 -2.277 -5.715 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -13.631 -3.015 -4.195 1.00 0.00 H new ATOM 100 N GLY A 7 -17.137 -1.948 -3.768 1.00 0.00 N ATOM 101 CA GLY A 7 -17.966 -2.201 -2.606 1.00 0.00 C ATOM 102 C GLY A 7 -18.007 -3.670 -2.235 1.00 0.00 C ATOM 103 O GLY A 7 -19.031 -4.174 -1.774 1.00 0.00 O ATOM 0 H GLY A 7 -17.646 -1.861 -4.648 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -17.588 -1.626 -1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.979 -1.850 -2.802 1.00 0.00 H new ATOM 107 N VAL A 8 -16.888 -4.358 -2.436 1.00 0.00 N ATOM 108 CA VAL A 8 -16.794 -5.777 -2.121 1.00 0.00 C ATOM 109 C VAL A 8 -17.545 -6.619 -3.148 1.00 0.00 C ATOM 110 O VAL A 8 -16.961 -7.481 -3.804 1.00 0.00 O ATOM 111 CB VAL A 8 -17.341 -6.065 -0.706 1.00 0.00 C ATOM 112 CG1 VAL A 8 -18.532 -7.014 -0.755 1.00 0.00 C ATOM 113 CG2 VAL A 8 -16.241 -6.627 0.182 1.00 0.00 C ATOM 0 H VAL A 8 -16.032 -3.954 -2.817 1.00 0.00 H new ATOM 0 HA VAL A 8 -15.739 -6.050 -2.152 1.00 0.00 H new ATOM 0 HB VAL A 8 -17.687 -5.123 -0.280 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -18.894 -7.197 0.257 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -19.329 -6.568 -1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -18.227 -7.958 -1.207 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -16.642 -6.825 1.176 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -15.864 -7.555 -0.249 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -15.428 -5.905 0.256 1.00 0.00 H new ATOM 123 N SER A 9 -18.843 -6.363 -3.283 1.00 0.00 N ATOM 124 CA SER A 9 -19.670 -7.099 -4.232 1.00 0.00 C ATOM 125 C SER A 9 -19.830 -6.320 -5.533 1.00 0.00 C ATOM 126 O SER A 9 -20.342 -6.843 -6.523 1.00 0.00 O ATOM 127 CB SER A 9 -21.044 -7.387 -3.626 1.00 0.00 C ATOM 128 OG SER A 9 -21.162 -8.749 -3.254 1.00 0.00 O ATOM 0 H SER A 9 -19.343 -5.653 -2.748 1.00 0.00 H new ATOM 0 HA SER A 9 -19.172 -8.043 -4.453 1.00 0.00 H new ATOM 0 HB2 SER A 9 -21.200 -6.753 -2.753 1.00 0.00 H new ATOM 0 HB3 SER A 9 -21.823 -7.135 -4.346 1.00 0.00 H new ATOM 0 HG SER A 9 -22.049 -8.907 -2.868 1.00 0.00 H new ATOM 134 N GLY A 10 -19.387 -5.066 -5.525 1.00 0.00 N ATOM 135 CA GLY A 10 -19.487 -4.236 -6.709 1.00 0.00 C ATOM 136 C GLY A 10 -18.227 -3.433 -6.959 1.00 0.00 C ATOM 137 O GLY A 10 -17.765 -2.701 -6.084 1.00 0.00 O ATOM 0 H GLY A 10 -18.960 -4.611 -4.718 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -19.691 -4.866 -7.575 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -20.333 -3.557 -6.603 1.00 0.00 H new ATOM 141 N CYS A 11 -17.667 -3.570 -8.156 1.00 0.00 N ATOM 142 CA CYS A 11 -16.449 -2.853 -8.516 1.00 0.00 C ATOM 143 C CYS A 11 -16.726 -1.818 -9.604 1.00 0.00 C ATOM 144 O CYS A 11 -15.916 -1.626 -10.510 1.00 0.00 O ATOM 145 CB CYS A 11 -15.379 -3.835 -8.996 1.00 0.00 C ATOM 146 SG CYS A 11 -13.901 -3.910 -7.930 1.00 0.00 S ATOM 0 H CYS A 11 -18.037 -4.170 -8.893 1.00 0.00 H new ATOM 0 HA CYS A 11 -16.088 -2.334 -7.628 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -15.818 -4.831 -9.060 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -15.072 -3.557 -10.004 1.00 0.00 H new ATOM 151 N HIS A 12 -17.876 -1.157 -9.511 1.00 0.00 N ATOM 152 CA HIS A 12 -18.253 -0.146 -10.493 1.00 0.00 C ATOM 153 C HIS A 12 -18.714 1.140 -9.815 1.00 0.00 C ATOM 154 O HIS A 12 -19.655 1.790 -10.271 1.00 0.00 O ATOM 155 CB HIS A 12 -19.360 -0.679 -11.405 1.00 0.00 C ATOM 156 CG HIS A 12 -18.998 -0.661 -12.858 1.00 0.00 C ATOM 157 ND1 HIS A 12 -19.932 -0.732 -13.869 1.00 0.00 N ATOM 158 CD2 HIS A 12 -17.792 -0.575 -13.469 1.00 0.00 C ATOM 159 CE1 HIS A 12 -19.318 -0.694 -15.038 1.00 0.00 C ATOM 160 NE2 HIS A 12 -18.020 -0.599 -14.823 1.00 0.00 N ATOM 0 H HIS A 12 -18.560 -1.302 -8.769 1.00 0.00 H new ATOM 0 HA HIS A 12 -17.371 0.082 -11.092 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -19.601 -1.701 -11.111 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -20.261 -0.084 -11.256 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -16.831 -0.501 -12.982 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -19.797 -0.734 -16.005 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -17.302 -0.551 -15.546 1.00 0.00 H new ATOM 169 N LEU A 13 -18.047 1.503 -8.723 1.00 0.00 N ATOM 170 CA LEU A 13 -18.388 2.707 -7.987 1.00 0.00 C ATOM 171 C LEU A 13 -17.437 3.846 -8.343 1.00 0.00 C ATOM 172 O LEU A 13 -16.222 3.666 -8.365 1.00 0.00 O ATOM 173 CB LEU A 13 -18.330 2.429 -6.487 1.00 0.00 C ATOM 174 CG LEU A 13 -19.362 1.425 -5.978 1.00 0.00 C ATOM 175 CD1 LEU A 13 -18.706 0.084 -5.685 1.00 0.00 C ATOM 176 CD2 LEU A 13 -20.060 1.963 -4.738 1.00 0.00 C ATOM 0 H LEU A 13 -17.266 0.976 -8.331 1.00 0.00 H new ATOM 0 HA LEU A 13 -19.400 3.006 -8.261 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -17.334 2.062 -6.239 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -18.465 3.369 -5.953 1.00 0.00 H new ATOM 0 HG LEU A 13 -20.110 1.275 -6.756 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -19.458 -0.618 -5.323 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -18.254 -0.307 -6.597 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -17.936 0.214 -4.925 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -20.792 1.235 -4.388 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -19.323 2.142 -3.955 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -20.565 2.898 -4.982 1.00 0.00 H new ATOM 188 N LYS A 14 -17.996 5.015 -8.633 1.00 0.00 N ATOM 189 CA LYS A 14 -17.194 6.173 -8.995 1.00 0.00 C ATOM 190 C LYS A 14 -17.090 7.156 -7.834 1.00 0.00 C ATOM 191 O LYS A 14 -18.100 7.640 -7.324 1.00 0.00 O ATOM 192 CB LYS A 14 -17.806 6.860 -10.211 1.00 0.00 C ATOM 193 CG LYS A 14 -17.868 8.372 -10.092 1.00 0.00 C ATOM 194 CD LYS A 14 -19.049 8.940 -10.860 1.00 0.00 C ATOM 195 CE LYS A 14 -18.858 8.798 -12.361 1.00 0.00 C ATOM 196 NZ LYS A 14 -19.681 9.779 -13.122 1.00 0.00 N ATOM 0 H LYS A 14 -19.002 5.184 -8.624 1.00 0.00 H new ATOM 0 HA LYS A 14 -16.187 5.833 -9.237 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -17.226 6.598 -11.096 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -18.814 6.475 -10.365 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -17.946 8.653 -9.042 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -16.943 8.807 -10.471 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -19.962 8.426 -10.558 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -19.177 9.992 -10.606 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -17.806 8.939 -12.608 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -19.125 7.786 -12.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -19.522 9.649 -14.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -20.687 9.629 -12.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -19.409 10.745 -12.850 1.00 0.00 H new ATOM 210 N ILE A 15 -15.860 7.449 -7.422 1.00 0.00 N ATOM 211 CA ILE A 15 -15.621 8.377 -6.324 1.00 0.00 C ATOM 212 C ILE A 15 -14.923 9.640 -6.817 1.00 0.00 C ATOM 213 O ILE A 15 -14.383 9.669 -7.924 1.00 0.00 O ATOM 214 CB ILE A 15 -14.767 7.728 -5.216 1.00 0.00 C ATOM 215 CG1 ILE A 15 -13.911 8.783 -4.514 1.00 0.00 C ATOM 216 CG2 ILE A 15 -13.893 6.628 -5.798 1.00 0.00 C ATOM 217 CD1 ILE A 15 -12.766 8.199 -3.716 1.00 0.00 C ATOM 0 H ILE A 15 -15.013 7.056 -7.833 1.00 0.00 H new ATOM 0 HA ILE A 15 -16.595 8.641 -5.912 1.00 0.00 H new ATOM 0 HB ILE A 15 -15.434 7.283 -4.478 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -13.510 9.469 -5.260 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -14.545 9.370 -3.849 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -13.296 6.179 -5.004 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -14.524 5.865 -6.253 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -13.232 7.051 -6.554 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -12.202 9.005 -3.246 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.160 7.535 -2.947 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.110 7.636 -4.380 1.00 0.00 H new ATOM 229 N THR A 16 -14.937 10.680 -5.991 1.00 0.00 N ATOM 230 CA THR A 16 -14.306 11.946 -6.348 1.00 0.00 C ATOM 231 C THR A 16 -13.309 12.380 -5.279 1.00 0.00 C ATOM 232 O THR A 16 -13.696 12.805 -4.190 1.00 0.00 O ATOM 233 CB THR A 16 -15.366 13.033 -6.543 1.00 0.00 C ATOM 234 OG1 THR A 16 -16.330 12.627 -7.499 1.00 0.00 O ATOM 235 CG2 THR A 16 -14.791 14.354 -7.004 1.00 0.00 C ATOM 0 H THR A 16 -15.377 10.672 -5.071 1.00 0.00 H new ATOM 0 HA THR A 16 -13.767 11.801 -7.284 1.00 0.00 H new ATOM 0 HB THR A 16 -15.818 13.175 -5.561 1.00 0.00 H new ATOM 0 HG1 THR A 16 -17.000 13.334 -7.609 1.00 0.00 H new ATOM 0 HG21 THR A 16 -15.596 15.080 -7.123 1.00 0.00 H new ATOM 0 HG22 THR A 16 -14.079 14.719 -6.264 1.00 0.00 H new ATOM 0 HG23 THR A 16 -14.283 14.216 -7.959 1.00 0.00 H new ATOM 243 N CYS A 17 -12.023 12.273 -5.597 1.00 0.00 N ATOM 244 CA CYS A 17 -10.968 12.657 -4.666 1.00 0.00 C ATOM 245 C CYS A 17 -10.434 14.047 -4.998 1.00 0.00 C ATOM 246 O CYS A 17 -9.710 14.227 -5.977 1.00 0.00 O ATOM 247 CB CYS A 17 -9.828 11.638 -4.704 1.00 0.00 C ATOM 248 SG CYS A 17 -10.242 10.092 -5.578 1.00 0.00 S ATOM 0 H CYS A 17 -11.686 11.923 -6.494 1.00 0.00 H new ATOM 0 HA CYS A 17 -11.392 12.678 -3.662 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.963 12.094 -5.185 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.535 11.398 -3.682 1.00 0.00 H new ATOM 253 N SER A 18 -10.795 15.029 -4.176 1.00 0.00 N ATOM 254 CA SER A 18 -10.353 16.402 -4.388 1.00 0.00 C ATOM 255 C SER A 18 -9.984 17.069 -3.066 1.00 0.00 C ATOM 256 O SER A 18 -10.766 17.061 -2.116 1.00 0.00 O ATOM 257 CB SER A 18 -11.446 17.209 -5.092 1.00 0.00 C ATOM 258 OG SER A 18 -10.934 17.877 -6.232 1.00 0.00 O ATOM 0 H SER A 18 -11.391 14.899 -3.359 1.00 0.00 H new ATOM 0 HA SER A 18 -9.465 16.376 -5.020 1.00 0.00 H new ATOM 0 HB2 SER A 18 -12.258 16.545 -5.390 1.00 0.00 H new ATOM 0 HB3 SER A 18 -11.868 17.937 -4.399 1.00 0.00 H new ATOM 0 HG SER A 18 -11.653 18.384 -6.664 1.00 0.00 H new ATOM 264 N ALA A 19 -8.788 17.646 -3.015 1.00 0.00 N ATOM 265 CA ALA A 19 -8.313 18.319 -1.812 1.00 0.00 C ATOM 266 C ALA A 19 -7.660 17.331 -0.854 1.00 0.00 C ATOM 267 O ALA A 19 -6.673 17.652 -0.192 1.00 0.00 O ATOM 268 CB ALA A 19 -9.461 19.045 -1.125 1.00 0.00 C ATOM 0 H ALA A 19 -8.129 17.661 -3.794 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.561 19.051 -2.107 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.092 19.543 -0.228 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.881 19.786 -1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -10.233 18.326 -0.849 1.00 0.00 H new ATOM 274 N GLU A 20 -8.216 16.127 -0.787 1.00 0.00 N ATOM 275 CA GLU A 20 -7.690 15.089 0.086 1.00 0.00 C ATOM 276 C GLU A 20 -6.746 14.171 -0.682 1.00 0.00 C ATOM 277 O GLU A 20 -5.538 14.161 -0.439 1.00 0.00 O ATOM 278 CB GLU A 20 -8.837 14.277 0.688 1.00 0.00 C ATOM 279 CG GLU A 20 -8.904 14.349 2.204 1.00 0.00 C ATOM 280 CD GLU A 20 -8.630 13.013 2.865 1.00 0.00 C ATOM 281 OE1 GLU A 20 -7.563 12.422 2.591 1.00 0.00 O ATOM 282 OE2 GLU A 20 -9.481 12.557 3.657 1.00 0.00 O ATOM 0 H GLU A 20 -9.033 15.847 -1.329 1.00 0.00 H new ATOM 0 HA GLU A 20 -7.131 15.565 0.892 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.780 14.634 0.274 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.730 13.235 0.387 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.181 15.082 2.561 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.890 14.703 2.504 1.00 0.00 H new ATOM 289 N GLU A 21 -7.304 13.409 -1.616 1.00 0.00 N ATOM 290 CA GLU A 21 -6.515 12.493 -2.429 1.00 0.00 C ATOM 291 C GLU A 21 -6.247 13.093 -3.806 1.00 0.00 C ATOM 292 O GLU A 21 -7.011 13.932 -4.285 1.00 0.00 O ATOM 293 CB GLU A 21 -7.242 11.155 -2.573 1.00 0.00 C ATOM 294 CG GLU A 21 -8.248 10.887 -1.467 1.00 0.00 C ATOM 295 CD GLU A 21 -7.588 10.670 -0.119 1.00 0.00 C ATOM 296 OE1 GLU A 21 -6.373 10.938 -0.003 1.00 0.00 O ATOM 297 OE2 GLU A 21 -8.286 10.233 0.820 1.00 0.00 O ATOM 0 H GLU A 21 -8.302 13.408 -1.829 1.00 0.00 H new ATOM 0 HA GLU A 21 -5.560 12.326 -1.931 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.756 11.132 -3.534 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.506 10.351 -2.586 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.939 11.727 -1.398 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -8.839 10.008 -1.724 1.00 0.00 H new ATOM 304 N THR A 22 -5.158 12.666 -4.435 1.00 0.00 N ATOM 305 CA THR A 22 -4.794 13.172 -5.754 1.00 0.00 C ATOM 306 C THR A 22 -4.328 12.043 -6.668 1.00 0.00 C ATOM 307 O THR A 22 -4.216 12.221 -7.881 1.00 0.00 O ATOM 308 CB THR A 22 -3.698 14.230 -5.631 1.00 0.00 C ATOM 309 OG1 THR A 22 -2.476 13.639 -5.222 1.00 0.00 O ATOM 310 CG2 THR A 22 -4.031 15.325 -4.642 1.00 0.00 C ATOM 0 H THR A 22 -4.513 11.973 -4.055 1.00 0.00 H new ATOM 0 HA THR A 22 -5.681 13.625 -6.196 1.00 0.00 H new ATOM 0 HB THR A 22 -3.611 14.673 -6.623 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.786 14.331 -5.150 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.211 16.042 -4.604 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.943 15.833 -4.955 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.179 14.890 -3.654 1.00 0.00 H new ATOM 318 N PHE A 23 -4.050 10.885 -6.079 1.00 0.00 N ATOM 319 CA PHE A 23 -3.590 9.734 -6.840 1.00 0.00 C ATOM 320 C PHE A 23 -4.635 8.622 -6.846 1.00 0.00 C ATOM 321 O PHE A 23 -5.544 8.604 -6.016 1.00 0.00 O ATOM 322 CB PHE A 23 -2.281 9.213 -6.249 1.00 0.00 C ATOM 323 CG PHE A 23 -1.057 9.831 -6.859 1.00 0.00 C ATOM 324 CD1 PHE A 23 -0.579 9.391 -8.084 1.00 0.00 C ATOM 325 CD2 PHE A 23 -0.383 10.852 -6.208 1.00 0.00 C ATOM 326 CE1 PHE A 23 0.548 9.959 -8.647 1.00 0.00 C ATOM 327 CE2 PHE A 23 0.745 11.423 -6.766 1.00 0.00 C ATOM 328 CZ PHE A 23 1.211 10.976 -7.987 1.00 0.00 C ATOM 0 H PHE A 23 -4.136 10.721 -5.076 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.426 10.050 -7.870 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -2.276 9.402 -5.176 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.237 8.132 -6.383 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -1.093 8.596 -8.604 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -0.744 11.206 -5.253 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.910 9.608 -9.602 1.00 0.00 H new ATOM 0 HE2 PHE A 23 1.261 12.218 -6.248 1.00 0.00 H new ATOM 0 HZ PHE A 23 2.092 11.421 -8.425 1.00 0.00 H new ATOM 338 N CYS A 24 -4.493 7.695 -7.787 1.00 0.00 N ATOM 339 CA CYS A 24 -5.415 6.572 -7.906 1.00 0.00 C ATOM 340 C CYS A 24 -4.658 5.250 -7.860 1.00 0.00 C ATOM 341 O CYS A 24 -4.148 4.780 -8.876 1.00 0.00 O ATOM 342 CB CYS A 24 -6.211 6.674 -9.208 1.00 0.00 C ATOM 343 SG CYS A 24 -7.877 5.943 -9.121 1.00 0.00 S ATOM 0 H CYS A 24 -3.745 7.700 -8.481 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.107 6.607 -7.065 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.301 7.724 -9.485 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.651 6.182 -10.003 1.00 0.00 H new ATOM 348 N TYR A 25 -4.580 4.659 -6.672 1.00 0.00 N ATOM 349 CA TYR A 25 -3.875 3.396 -6.493 1.00 0.00 C ATOM 350 C TYR A 25 -4.846 2.221 -6.436 1.00 0.00 C ATOM 351 O TYR A 25 -5.976 2.355 -5.964 1.00 0.00 O ATOM 352 CB TYR A 25 -3.032 3.438 -5.219 1.00 0.00 C ATOM 353 CG TYR A 25 -3.785 3.010 -3.978 1.00 0.00 C ATOM 354 CD1 TYR A 25 -4.795 3.803 -3.447 1.00 0.00 C ATOM 355 CD2 TYR A 25 -3.484 1.814 -3.339 1.00 0.00 C ATOM 356 CE1 TYR A 25 -5.484 3.415 -2.313 1.00 0.00 C ATOM 357 CE2 TYR A 25 -4.169 1.419 -2.204 1.00 0.00 C ATOM 358 CZ TYR A 25 -5.168 2.224 -1.696 1.00 0.00 C ATOM 359 OH TYR A 25 -5.852 1.834 -0.568 1.00 0.00 O ATOM 0 H TYR A 25 -4.996 5.035 -5.820 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.221 3.254 -7.353 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -2.163 2.792 -5.347 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.657 4.451 -5.075 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -5.046 4.737 -3.928 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.703 1.182 -3.735 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.266 4.043 -1.912 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -3.923 0.486 -1.718 1.00 0.00 H new ATOM 0 HH TYR A 25 -6.764 2.191 -0.599 1.00 0.00 H new ATOM 369 N LYS A 26 -4.391 1.068 -6.916 1.00 0.00 N ATOM 370 CA LYS A 26 -5.204 -0.141 -6.919 1.00 0.00 C ATOM 371 C LYS A 26 -4.363 -1.352 -6.531 1.00 0.00 C ATOM 372 O LYS A 26 -3.630 -1.901 -7.355 1.00 0.00 O ATOM 373 CB LYS A 26 -5.830 -0.360 -8.298 1.00 0.00 C ATOM 374 CG LYS A 26 -6.143 -1.816 -8.598 1.00 0.00 C ATOM 375 CD LYS A 26 -5.184 -2.392 -9.628 1.00 0.00 C ATOM 376 CE LYS A 26 -4.712 -3.782 -9.232 1.00 0.00 C ATOM 377 NZ LYS A 26 -5.665 -4.838 -9.674 1.00 0.00 N ATOM 0 H LYS A 26 -3.458 0.946 -7.310 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.001 -0.019 -6.186 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.749 0.223 -8.368 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.152 0.022 -9.061 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.084 -2.399 -7.679 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.166 -1.901 -8.964 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.676 -2.436 -10.600 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.324 -1.731 -9.736 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.732 -3.971 -9.670 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.593 -3.830 -8.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.141 -5.708 -9.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.348 -5.029 -8.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.173 -4.515 -10.522 1.00 0.00 H new ATOM 391 N TRP A 27 -4.466 -1.760 -5.271 1.00 0.00 N ATOM 392 CA TRP A 27 -3.708 -2.901 -4.771 1.00 0.00 C ATOM 393 C TRP A 27 -4.576 -4.155 -4.718 1.00 0.00 C ATOM 394 O TRP A 27 -5.776 -4.080 -4.455 1.00 0.00 O ATOM 395 CB TRP A 27 -3.149 -2.593 -3.381 1.00 0.00 C ATOM 396 CG TRP A 27 -2.714 -3.813 -2.628 1.00 0.00 C ATOM 397 CD1 TRP A 27 -1.512 -4.451 -2.724 1.00 0.00 C ATOM 398 CD2 TRP A 27 -3.479 -4.540 -1.659 1.00 0.00 C ATOM 399 NE1 TRP A 27 -1.482 -5.532 -1.876 1.00 0.00 N ATOM 400 CE2 TRP A 27 -2.678 -5.606 -1.211 1.00 0.00 C ATOM 401 CE3 TRP A 27 -4.764 -4.392 -1.128 1.00 0.00 C ATOM 402 CZ2 TRP A 27 -3.120 -6.520 -0.257 1.00 0.00 C ATOM 403 CZ3 TRP A 27 -5.200 -5.299 -0.181 1.00 0.00 C ATOM 404 CH2 TRP A 27 -4.380 -6.351 0.246 1.00 0.00 C ATOM 0 H TRP A 27 -5.068 -1.317 -4.577 1.00 0.00 H new ATOM 0 HA TRP A 27 -2.882 -3.086 -5.457 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.301 -1.916 -3.481 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -3.908 -2.069 -2.801 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -0.702 -4.150 -3.372 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -0.698 -6.174 -1.760 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -5.404 -3.584 -1.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -2.490 -7.333 0.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -6.190 -5.195 0.237 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -4.751 -7.043 0.988 1.00 0.00 H new ATOM 415 N LEU A 28 -3.961 -5.307 -4.968 1.00 0.00 N ATOM 416 CA LEU A 28 -4.679 -6.578 -4.946 1.00 0.00 C ATOM 417 C LEU A 28 -3.903 -7.631 -4.162 1.00 0.00 C ATOM 418 O LEU A 28 -2.705 -7.817 -4.370 1.00 0.00 O ATOM 419 CB LEU A 28 -4.928 -7.070 -6.374 1.00 0.00 C ATOM 420 CG LEU A 28 -5.479 -8.492 -6.483 1.00 0.00 C ATOM 421 CD1 LEU A 28 -6.181 -8.895 -5.194 1.00 0.00 C ATOM 422 CD2 LEU A 28 -6.430 -8.604 -7.666 1.00 0.00 C ATOM 0 H LEU A 28 -2.968 -5.387 -5.188 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.636 -6.417 -4.450 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.626 -6.388 -6.860 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.991 -7.016 -6.929 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.644 -9.173 -6.645 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.566 -9.910 -5.291 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -5.473 -8.853 -4.366 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -7.007 -8.211 -5.000 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.813 -9.622 -7.730 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.261 -7.911 -7.532 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.898 -8.359 -8.585 1.00 0.00 H new ATOM 434 N ASN A 29 -4.596 -8.320 -3.259 1.00 0.00 N ATOM 435 CA ASN A 29 -3.974 -9.356 -2.443 1.00 0.00 C ATOM 436 C ASN A 29 -4.377 -10.745 -2.929 1.00 0.00 C ATOM 437 O ASN A 29 -5.557 -11.098 -2.921 1.00 0.00 O ATOM 438 CB ASN A 29 -4.363 -9.183 -0.974 1.00 0.00 C ATOM 439 CG ASN A 29 -3.615 -10.137 -0.062 1.00 0.00 C ATOM 440 OD1 ASN A 29 -4.056 -10.229 1.187 1.00 0.00 O flip ATOM 441 ND2 ASN A 29 -2.654 -10.783 -0.476 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.589 -8.179 -3.075 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.893 -9.257 -2.537 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.162 -8.157 -0.666 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.435 -9.344 -0.863 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.350 -10.681 -1.444 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -2.161 -11.421 0.149 1.00 0.00 H new ATOM 448 N LYS A 30 -3.390 -11.527 -3.351 1.00 0.00 N ATOM 449 CA LYS A 30 -3.637 -12.876 -3.844 1.00 0.00 C ATOM 450 C LYS A 30 -3.794 -13.862 -2.690 1.00 0.00 C ATOM 451 O LYS A 30 -3.602 -15.066 -2.862 1.00 0.00 O ATOM 452 CB LYS A 30 -2.490 -13.318 -4.753 1.00 0.00 C ATOM 453 CG LYS A 30 -2.703 -12.970 -6.216 1.00 0.00 C ATOM 454 CD LYS A 30 -2.012 -13.968 -7.132 1.00 0.00 C ATOM 455 CE LYS A 30 -0.531 -14.087 -6.809 1.00 0.00 C ATOM 456 NZ LYS A 30 0.193 -14.904 -7.821 1.00 0.00 N ATOM 0 H LYS A 30 -2.409 -11.249 -3.361 1.00 0.00 H new ATOM 0 HA LYS A 30 -4.567 -12.865 -4.413 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.566 -12.854 -4.409 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.359 -14.396 -4.660 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -3.771 -12.952 -6.435 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.320 -11.969 -6.412 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.487 -14.944 -7.033 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.136 -13.658 -8.170 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.089 -13.092 -6.762 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.409 -14.537 -5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.172 -14.564 -7.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.197 -15.901 -7.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.284 -14.819 -8.741 1.00 0.00 H new ATOM 470 N ILE A 31 -4.143 -13.347 -1.515 1.00 0.00 N ATOM 471 CA ILE A 31 -4.323 -14.189 -0.339 1.00 0.00 C ATOM 472 C ILE A 31 -5.618 -13.850 0.392 1.00 0.00 C ATOM 473 O ILE A 31 -6.514 -14.686 0.508 1.00 0.00 O ATOM 474 CB ILE A 31 -3.143 -14.047 0.641 1.00 0.00 C ATOM 475 CG1 ILE A 31 -1.815 -14.243 -0.093 1.00 0.00 C ATOM 476 CG2 ILE A 31 -3.278 -15.047 1.780 1.00 0.00 C ATOM 477 CD1 ILE A 31 -1.423 -15.696 -0.254 1.00 0.00 C ATOM 0 H ILE A 31 -4.306 -12.353 -1.353 1.00 0.00 H new ATOM 0 HA ILE A 31 -4.370 -15.218 -0.695 1.00 0.00 H new ATOM 0 HB ILE A 31 -3.158 -13.042 1.062 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.882 -13.782 -1.078 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.028 -13.721 0.451 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -2.437 -14.935 2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.209 -14.864 2.316 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.285 -16.059 1.376 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -0.472 -15.760 -0.783 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.324 -16.157 0.729 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.191 -16.219 -0.824 1.00 0.00 H new ATOM 489 N SER A 32 -5.708 -12.621 0.888 1.00 0.00 N ATOM 490 CA SER A 32 -6.893 -12.175 1.612 1.00 0.00 C ATOM 491 C SER A 32 -7.888 -11.499 0.673 1.00 0.00 C ATOM 492 O SER A 32 -8.736 -10.721 1.110 1.00 0.00 O ATOM 493 CB SER A 32 -6.499 -11.211 2.732 1.00 0.00 C ATOM 494 OG SER A 32 -6.910 -11.701 3.997 1.00 0.00 O ATOM 0 H SER A 32 -4.976 -11.916 0.802 1.00 0.00 H new ATOM 0 HA SER A 32 -7.371 -13.053 2.046 1.00 0.00 H new ATOM 0 HB2 SER A 32 -5.419 -11.067 2.728 1.00 0.00 H new ATOM 0 HB3 SER A 32 -6.951 -10.236 2.552 1.00 0.00 H new ATOM 0 HG SER A 32 -6.644 -11.067 4.695 1.00 0.00 H new ATOM 500 N ASN A 33 -7.780 -11.802 -0.616 1.00 0.00 N ATOM 501 CA ASN A 33 -8.672 -11.222 -1.612 1.00 0.00 C ATOM 502 C ASN A 33 -8.976 -9.763 -1.285 1.00 0.00 C ATOM 503 O ASN A 33 -9.983 -9.212 -1.731 1.00 0.00 O ATOM 504 CB ASN A 33 -9.975 -12.021 -1.688 1.00 0.00 C ATOM 505 CG ASN A 33 -10.920 -11.488 -2.746 1.00 0.00 C ATOM 506 OD1 ASN A 33 -11.677 -10.550 -2.502 1.00 0.00 O ATOM 507 ND2 ASN A 33 -10.880 -12.087 -3.930 1.00 0.00 N ATOM 0 H ASN A 33 -7.085 -12.445 -0.995 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.172 -11.263 -2.579 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.746 -13.065 -1.902 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -10.470 -11.996 -0.717 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.493 -11.772 -4.682 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.236 -12.862 -4.088 1.00 0.00 H new ATOM 514 N GLU A 34 -8.098 -9.144 -0.503 1.00 0.00 N ATOM 515 CA GLU A 34 -8.270 -7.748 -0.116 1.00 0.00 C ATOM 516 C GLU A 34 -7.614 -6.821 -1.134 1.00 0.00 C ATOM 517 O GLU A 34 -6.449 -6.998 -1.486 1.00 0.00 O ATOM 518 CB GLU A 34 -7.674 -7.505 1.272 1.00 0.00 C ATOM 519 CG GLU A 34 -8.719 -7.289 2.355 1.00 0.00 C ATOM 520 CD GLU A 34 -8.134 -6.698 3.621 1.00 0.00 C ATOM 521 OE1 GLU A 34 -7.237 -7.334 4.215 1.00 0.00 O ATOM 522 OE2 GLU A 34 -8.571 -5.597 4.020 1.00 0.00 O ATOM 0 H GLU A 34 -7.260 -9.586 -0.125 1.00 0.00 H new ATOM 0 HA GLU A 34 -9.338 -7.531 -0.087 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -7.051 -8.357 1.545 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -7.021 -6.633 1.230 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.498 -6.627 1.976 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -9.196 -8.241 2.590 1.00 0.00 H new ATOM 529 N ARG A 35 -8.370 -5.836 -1.604 1.00 0.00 N ATOM 530 CA ARG A 35 -7.859 -4.886 -2.585 1.00 0.00 C ATOM 531 C ARG A 35 -8.033 -3.451 -2.099 1.00 0.00 C ATOM 532 O ARG A 35 -9.094 -3.078 -1.599 1.00 0.00 O ATOM 533 CB ARG A 35 -8.575 -5.072 -3.925 1.00 0.00 C ATOM 534 CG ARG A 35 -10.029 -5.495 -3.785 1.00 0.00 C ATOM 535 CD ARG A 35 -10.694 -5.661 -5.141 1.00 0.00 C ATOM 536 NE ARG A 35 -10.232 -6.860 -5.836 1.00 0.00 N ATOM 537 CZ ARG A 35 -9.317 -6.846 -6.799 1.00 0.00 C ATOM 538 NH1 ARG A 35 -8.771 -5.700 -7.182 1.00 0.00 N ATOM 539 NH2 ARG A 35 -8.947 -7.979 -7.382 1.00 0.00 N ATOM 0 H ARG A 35 -9.337 -5.674 -1.323 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.794 -5.078 -2.718 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.529 -4.138 -4.484 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.042 -5.821 -4.511 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.084 -6.434 -3.234 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.571 -4.751 -3.202 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.775 -5.712 -5.010 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -10.488 -4.784 -5.755 1.00 0.00 H new ATOM 0 HE ARG A 35 -10.634 -7.758 -5.567 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -9.053 -4.827 -6.737 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.069 -5.692 -7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.365 -8.863 -7.091 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.244 -7.966 -8.121 1.00 0.00 H new ATOM 553 N TRP A 36 -6.986 -2.650 -2.255 1.00 0.00 N ATOM 554 CA TRP A 36 -7.024 -1.254 -1.836 1.00 0.00 C ATOM 555 C TRP A 36 -7.279 -0.341 -3.031 1.00 0.00 C ATOM 556 O TRP A 36 -6.344 0.187 -3.632 1.00 0.00 O ATOM 557 CB TRP A 36 -5.711 -0.868 -1.153 1.00 0.00 C ATOM 558 CG TRP A 36 -5.451 -1.632 0.108 1.00 0.00 C ATOM 559 CD1 TRP A 36 -6.348 -1.909 1.100 1.00 0.00 C ATOM 560 CD2 TRP A 36 -4.210 -2.219 0.514 1.00 0.00 C ATOM 561 NE1 TRP A 36 -5.740 -2.631 2.097 1.00 0.00 N ATOM 562 CE2 TRP A 36 -4.427 -2.835 1.762 1.00 0.00 C ATOM 563 CE3 TRP A 36 -2.935 -2.284 -0.056 1.00 0.00 C ATOM 564 CZ2 TRP A 36 -3.418 -3.506 2.447 1.00 0.00 C ATOM 565 CZ3 TRP A 36 -1.934 -2.950 0.626 1.00 0.00 C ATOM 566 CH2 TRP A 36 -2.181 -3.554 1.865 1.00 0.00 C ATOM 0 H TRP A 36 -6.101 -2.943 -2.668 1.00 0.00 H new ATOM 0 HA TRP A 36 -7.841 -1.133 -1.125 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -4.887 -1.034 -1.846 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -5.727 0.198 -0.927 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -7.384 -1.605 1.100 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.192 -2.962 2.949 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -2.736 -1.822 -1.012 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.605 -3.972 3.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -0.945 -3.005 0.196 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -1.378 -4.069 2.372 1.00 0.00 H new ATOM 577 N LEU A 37 -8.552 -0.165 -3.371 1.00 0.00 N ATOM 578 CA LEU A 37 -8.932 0.682 -4.496 1.00 0.00 C ATOM 579 C LEU A 37 -9.383 2.057 -4.017 1.00 0.00 C ATOM 580 O LEU A 37 -10.354 2.177 -3.270 1.00 0.00 O ATOM 581 CB LEU A 37 -10.049 0.020 -5.305 1.00 0.00 C ATOM 582 CG LEU A 37 -9.577 -0.905 -6.429 1.00 0.00 C ATOM 583 CD1 LEU A 37 -9.023 -2.200 -5.857 1.00 0.00 C ATOM 584 CD2 LEU A 37 -10.716 -1.191 -7.396 1.00 0.00 C ATOM 0 H LEU A 37 -9.337 -0.597 -2.884 1.00 0.00 H new ATOM 0 HA LEU A 37 -8.057 0.809 -5.133 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -10.678 -0.553 -4.624 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -10.675 0.801 -5.737 1.00 0.00 H new ATOM 0 HG LEU A 37 -8.779 -0.403 -6.976 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.692 -2.845 -6.671 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -8.179 -1.978 -5.204 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -9.800 -2.707 -5.285 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -10.363 -1.850 -8.189 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.535 -1.672 -6.861 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -11.067 -0.255 -7.831 1.00 0.00 H new ATOM 596 N GLY A 38 -8.672 3.091 -4.452 1.00 0.00 N ATOM 597 CA GLY A 38 -9.013 4.445 -4.057 1.00 0.00 C ATOM 598 C GLY A 38 -7.915 5.437 -4.380 1.00 0.00 C ATOM 599 O GLY A 38 -6.987 5.124 -5.126 1.00 0.00 O ATOM 0 H GLY A 38 -7.865 3.016 -5.071 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -9.931 4.747 -4.561 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -9.215 4.468 -2.986 1.00 0.00 H new ATOM 603 N CYS A 39 -8.019 6.638 -3.821 1.00 0.00 N ATOM 604 CA CYS A 39 -7.030 7.677 -4.055 1.00 0.00 C ATOM 605 C CYS A 39 -6.058 7.778 -2.885 1.00 0.00 C ATOM 606 O CYS A 39 -6.415 7.498 -1.741 1.00 0.00 O ATOM 607 CB CYS A 39 -7.722 9.021 -4.271 1.00 0.00 C ATOM 608 SG CYS A 39 -8.436 9.235 -5.933 1.00 0.00 S ATOM 0 H CYS A 39 -8.781 6.914 -3.202 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.466 7.414 -4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -8.514 9.132 -3.531 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.003 9.820 -4.091 1.00 0.00 H new ATOM 613 N ALA A 40 -4.829 8.183 -3.181 1.00 0.00 N ATOM 614 CA ALA A 40 -3.799 8.326 -2.159 1.00 0.00 C ATOM 615 C ALA A 40 -2.945 9.563 -2.413 1.00 0.00 C ATOM 616 O ALA A 40 -3.002 10.156 -3.489 1.00 0.00 O ATOM 617 CB ALA A 40 -2.926 7.081 -2.110 1.00 0.00 C ATOM 0 H ALA A 40 -4.520 8.419 -4.124 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.293 8.447 -1.195 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.162 7.203 -1.342 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.542 6.213 -1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.448 6.934 -3.078 1.00 0.00 H new ATOM 623 N LYS A 41 -2.152 9.946 -1.418 1.00 0.00 N ATOM 624 CA LYS A 41 -1.285 11.112 -1.542 1.00 0.00 C ATOM 625 C LYS A 41 0.031 10.737 -2.217 1.00 0.00 C ATOM 626 O LYS A 41 0.620 11.539 -2.941 1.00 0.00 O ATOM 627 CB LYS A 41 -1.010 11.719 -0.166 1.00 0.00 C ATOM 628 CG LYS A 41 -0.898 10.685 0.943 1.00 0.00 C ATOM 629 CD LYS A 41 -2.044 10.807 1.935 1.00 0.00 C ATOM 630 CE LYS A 41 -3.277 10.056 1.459 1.00 0.00 C ATOM 631 NZ LYS A 41 -4.451 10.298 2.341 1.00 0.00 N ATOM 0 H LYS A 41 -2.092 9.468 -0.519 1.00 0.00 H new ATOM 0 HA LYS A 41 -1.795 11.851 -2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.085 12.294 -0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.809 12.418 0.080 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.895 9.685 0.510 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.051 10.810 1.464 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.731 10.417 2.904 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.291 11.859 2.079 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.518 10.363 0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.061 8.988 1.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.661 9.436 2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.238 11.077 2.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -5.276 10.550 1.760 1.00 0.00 H new ATOM 645 N THR A 42 0.484 9.511 -1.973 1.00 0.00 N ATOM 646 CA THR A 42 1.729 9.025 -2.558 1.00 0.00 C ATOM 647 C THR A 42 1.563 7.598 -3.071 1.00 0.00 C ATOM 648 O THR A 42 0.842 6.795 -2.480 1.00 0.00 O ATOM 649 CB THR A 42 2.857 9.081 -1.526 1.00 0.00 C ATOM 650 OG1 THR A 42 3.246 7.776 -1.137 1.00 0.00 O ATOM 651 CG2 THR A 42 2.483 9.843 -0.272 1.00 0.00 C ATOM 0 H THR A 42 0.008 8.836 -1.374 1.00 0.00 H new ATOM 0 HA THR A 42 1.985 9.669 -3.399 1.00 0.00 H new ATOM 0 HB THR A 42 3.675 9.605 -2.020 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.969 7.833 -0.478 1.00 0.00 H new ATOM 0 HG21 THR A 42 3.327 9.845 0.418 1.00 0.00 H new ATOM 0 HG22 THR A 42 2.226 10.869 -0.533 1.00 0.00 H new ATOM 0 HG23 THR A 42 1.627 9.364 0.203 1.00 0.00 H new ATOM 659 N CYS A 43 2.234 7.290 -4.176 1.00 0.00 N ATOM 660 CA CYS A 43 2.158 5.960 -4.769 1.00 0.00 C ATOM 661 C CYS A 43 2.685 4.900 -3.809 1.00 0.00 C ATOM 662 O CYS A 43 3.585 5.161 -3.010 1.00 0.00 O ATOM 663 CB CYS A 43 2.949 5.915 -6.076 1.00 0.00 C ATOM 664 SG CYS A 43 3.029 4.262 -6.839 1.00 0.00 S ATOM 0 H CYS A 43 2.836 7.943 -4.678 1.00 0.00 H new ATOM 0 HA CYS A 43 1.110 5.746 -4.977 1.00 0.00 H new ATOM 0 HB2 CYS A 43 2.499 6.610 -6.785 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.964 6.266 -5.887 1.00 0.00 H new ATOM 669 N THR A 44 2.118 3.701 -3.893 1.00 0.00 N ATOM 670 CA THR A 44 2.529 2.597 -3.034 1.00 0.00 C ATOM 671 C THR A 44 2.568 1.288 -3.816 1.00 0.00 C ATOM 672 O THR A 44 2.423 0.207 -3.246 1.00 0.00 O ATOM 673 CB THR A 44 1.577 2.467 -1.843 1.00 0.00 C ATOM 674 OG1 THR A 44 2.304 2.302 -0.638 1.00 0.00 O ATOM 675 CG2 THR A 44 0.619 1.303 -1.963 1.00 0.00 C ATOM 0 H THR A 44 1.372 3.469 -4.548 1.00 0.00 H new ATOM 0 HA THR A 44 3.532 2.809 -2.664 1.00 0.00 H new ATOM 0 HB THR A 44 0.999 3.391 -1.835 1.00 0.00 H new ATOM 0 HG1 THR A 44 1.679 2.222 0.113 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.026 1.271 -1.085 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.008 1.425 -2.858 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.183 0.373 -2.033 1.00 0.00 H new ATOM 683 N GLU A 45 2.767 1.395 -5.126 1.00 0.00 N ATOM 684 CA GLU A 45 2.826 0.225 -5.988 1.00 0.00 C ATOM 685 C GLU A 45 3.474 -0.952 -5.265 1.00 0.00 C ATOM 686 O GLU A 45 4.451 -0.784 -4.536 1.00 0.00 O ATOM 687 CB GLU A 45 3.607 0.558 -7.258 1.00 0.00 C ATOM 688 CG GLU A 45 2.863 0.213 -8.536 1.00 0.00 C ATOM 689 CD GLU A 45 3.500 -0.935 -9.292 1.00 0.00 C ATOM 690 OE1 GLU A 45 3.865 -1.942 -8.648 1.00 0.00 O ATOM 691 OE2 GLU A 45 3.636 -0.829 -10.529 1.00 0.00 O ATOM 0 H GLU A 45 2.890 2.283 -5.612 1.00 0.00 H new ATOM 0 HA GLU A 45 1.808 -0.060 -6.255 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.843 1.622 -7.261 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.555 0.021 -7.243 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.832 -0.045 -8.293 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.828 1.092 -9.180 1.00 0.00 H new ATOM 698 N ILE A 46 2.921 -2.143 -5.472 1.00 0.00 N ATOM 699 CA ILE A 46 3.440 -3.344 -4.844 1.00 0.00 C ATOM 700 C ILE A 46 3.417 -4.525 -5.808 1.00 0.00 C ATOM 701 O ILE A 46 2.443 -5.276 -5.862 1.00 0.00 O ATOM 702 CB ILE A 46 2.642 -3.712 -3.578 1.00 0.00 C ATOM 703 CG1 ILE A 46 2.469 -2.484 -2.682 1.00 0.00 C ATOM 704 CG2 ILE A 46 3.337 -4.834 -2.821 1.00 0.00 C ATOM 705 CD1 ILE A 46 1.022 -2.130 -2.414 1.00 0.00 C ATOM 0 H ILE A 46 2.111 -2.298 -6.072 1.00 0.00 H new ATOM 0 HA ILE A 46 4.471 -3.129 -4.562 1.00 0.00 H new ATOM 0 HB ILE A 46 1.654 -4.061 -3.878 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.973 -2.664 -1.732 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.963 -1.632 -3.148 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.761 -5.083 -1.929 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.412 -5.713 -3.461 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.336 -4.511 -2.529 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.976 -1.250 -1.772 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.518 -1.918 -3.357 1.00 0.00 H new ATOM 0 HD13 ILE A 46 0.528 -2.966 -1.919 1.00 0.00 H new ATOM 717 N ASP A 47 4.496 -4.681 -6.567 1.00 0.00 N ATOM 718 CA ASP A 47 4.600 -5.771 -7.530 1.00 0.00 C ATOM 719 C ASP A 47 5.468 -6.899 -6.982 1.00 0.00 C ATOM 720 O ASP A 47 6.633 -7.037 -7.357 1.00 0.00 O ATOM 721 CB ASP A 47 5.181 -5.259 -8.850 1.00 0.00 C ATOM 722 CG ASP A 47 4.105 -4.882 -9.848 1.00 0.00 C ATOM 723 OD1 ASP A 47 2.963 -4.617 -9.418 1.00 0.00 O ATOM 724 OD2 ASP A 47 4.404 -4.850 -11.060 1.00 0.00 O ATOM 0 H ASP A 47 5.310 -4.067 -6.534 1.00 0.00 H new ATOM 0 HA ASP A 47 3.598 -6.162 -7.709 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.811 -4.391 -8.654 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.822 -6.027 -9.284 1.00 0.00 H new ATOM 729 N THR A 48 4.893 -7.705 -6.095 1.00 0.00 N ATOM 730 CA THR A 48 5.616 -8.821 -5.498 1.00 0.00 C ATOM 731 C THR A 48 5.250 -10.130 -6.185 1.00 0.00 C ATOM 732 O THR A 48 5.373 -10.260 -7.403 1.00 0.00 O ATOM 733 CB THR A 48 5.312 -8.914 -4.003 1.00 0.00 C ATOM 734 OG1 THR A 48 4.054 -9.531 -3.785 1.00 0.00 O ATOM 735 CG2 THR A 48 5.288 -7.569 -3.311 1.00 0.00 C ATOM 0 H THR A 48 3.930 -7.606 -5.774 1.00 0.00 H new ATOM 0 HA THR A 48 6.683 -8.644 -5.632 1.00 0.00 H new ATOM 0 HB THR A 48 6.123 -9.507 -3.580 1.00 0.00 H new ATOM 0 HG1 THR A 48 3.878 -9.583 -2.822 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.067 -7.708 -2.253 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.260 -7.087 -3.418 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.520 -6.941 -3.763 1.00 0.00 H new ATOM 743 N TRP A 49 4.800 -11.098 -5.396 1.00 0.00 N ATOM 744 CA TRP A 49 4.416 -12.396 -5.924 1.00 0.00 C ATOM 745 C TRP A 49 2.899 -12.548 -5.942 1.00 0.00 C ATOM 746 O TRP A 49 2.315 -12.948 -6.948 1.00 0.00 O ATOM 747 CB TRP A 49 5.038 -13.506 -5.079 1.00 0.00 C ATOM 748 CG TRP A 49 5.053 -13.195 -3.613 1.00 0.00 C ATOM 749 CD1 TRP A 49 5.909 -12.356 -2.962 1.00 0.00 C ATOM 750 CD2 TRP A 49 4.170 -13.722 -2.616 1.00 0.00 C ATOM 751 NE1 TRP A 49 5.613 -12.327 -1.620 1.00 0.00 N ATOM 752 CE2 TRP A 49 4.549 -13.157 -1.383 1.00 0.00 C ATOM 753 CE3 TRP A 49 3.095 -14.615 -2.645 1.00 0.00 C ATOM 754 CZ2 TRP A 49 3.891 -13.457 -0.193 1.00 0.00 C ATOM 755 CZ3 TRP A 49 2.443 -14.911 -1.463 1.00 0.00 C ATOM 756 CH2 TRP A 49 2.842 -14.334 -0.252 1.00 0.00 C ATOM 0 H TRP A 49 4.693 -11.006 -4.386 1.00 0.00 H new ATOM 0 HA TRP A 49 4.782 -12.472 -6.948 1.00 0.00 H new ATOM 0 HB2 TRP A 49 4.485 -14.431 -5.242 1.00 0.00 H new ATOM 0 HB3 TRP A 49 6.059 -13.682 -5.417 1.00 0.00 H new ATOM 0 HD1 TRP A 49 6.704 -11.796 -3.432 1.00 0.00 H new ATOM 0 HE1 TRP A 49 6.105 -11.777 -0.916 1.00 0.00 H new ATOM 0 HE3 TRP A 49 2.780 -15.066 -3.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 4.197 -13.014 0.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 1.611 -15.600 -1.474 1.00 0.00 H new ATOM 0 HH2 TRP A 49 2.311 -14.586 0.654 1.00 0.00 H new ATOM 767 N ASN A 50 2.269 -12.235 -4.814 1.00 0.00 N ATOM 768 CA ASN A 50 0.824 -12.344 -4.688 1.00 0.00 C ATOM 769 C ASN A 50 0.166 -10.969 -4.622 1.00 0.00 C ATOM 770 O ASN A 50 -1.031 -10.833 -4.874 1.00 0.00 O ATOM 771 CB ASN A 50 0.478 -13.147 -3.437 1.00 0.00 C ATOM 772 CG ASN A 50 -0.086 -12.281 -2.328 1.00 0.00 C ATOM 773 OD1 ASN A 50 -1.222 -11.814 -2.405 1.00 0.00 O ATOM 774 ND2 ASN A 50 0.710 -12.062 -1.287 1.00 0.00 N ATOM 0 H ASN A 50 2.741 -11.903 -3.973 1.00 0.00 H new ATOM 0 HA ASN A 50 0.442 -12.856 -5.571 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.247 -13.920 -3.694 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.372 -13.656 -3.077 1.00 0.00 H new ATOM 0 HD21 ASN A 50 0.386 -11.487 -0.510 1.00 0.00 H new ATOM 0 HD22 ASN A 50 1.645 -12.469 -1.265 1.00 0.00 H new ATOM 781 N VAL A 51 0.951 -9.951 -4.279 1.00 0.00 N ATOM 782 CA VAL A 51 0.431 -8.592 -4.177 1.00 0.00 C ATOM 783 C VAL A 51 0.760 -7.778 -5.423 1.00 0.00 C ATOM 784 O VAL A 51 1.899 -7.767 -5.888 1.00 0.00 O ATOM 785 CB VAL A 51 0.991 -7.866 -2.941 1.00 0.00 C ATOM 786 CG1 VAL A 51 0.890 -6.358 -3.114 1.00 0.00 C ATOM 787 CG2 VAL A 51 0.262 -8.314 -1.684 1.00 0.00 C ATOM 0 H VAL A 51 1.945 -10.041 -4.068 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.651 -8.678 -4.080 1.00 0.00 H new ATOM 0 HB VAL A 51 2.044 -8.126 -2.837 1.00 0.00 H new ATOM 0 HG11 VAL A 51 1.291 -5.863 -2.230 1.00 0.00 H new ATOM 0 HG12 VAL A 51 1.461 -6.053 -3.991 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -0.155 -6.076 -3.245 1.00 0.00 H new ATOM 0 HG21 VAL A 51 0.671 -7.790 -0.820 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -0.800 -8.085 -1.778 1.00 0.00 H new ATOM 0 HG23 VAL A 51 0.391 -9.388 -1.552 1.00 0.00 H new ATOM 797 N TYR A 52 -0.248 -7.096 -5.957 1.00 0.00 N ATOM 798 CA TYR A 52 -0.071 -6.275 -7.148 1.00 0.00 C ATOM 799 C TYR A 52 -0.751 -4.921 -6.979 1.00 0.00 C ATOM 800 O TYR A 52 -1.974 -4.812 -7.066 1.00 0.00 O ATOM 801 CB TYR A 52 -0.634 -6.994 -8.376 1.00 0.00 C ATOM 802 CG TYR A 52 -1.125 -6.058 -9.458 1.00 0.00 C ATOM 803 CD1 TYR A 52 -0.281 -5.106 -10.015 1.00 0.00 C ATOM 804 CD2 TYR A 52 -2.433 -6.128 -9.921 1.00 0.00 C ATOM 805 CE1 TYR A 52 -0.726 -4.250 -11.005 1.00 0.00 C ATOM 806 CE2 TYR A 52 -2.885 -5.275 -10.911 1.00 0.00 C ATOM 807 CZ TYR A 52 -2.028 -4.338 -11.449 1.00 0.00 C ATOM 808 OH TYR A 52 -2.475 -3.488 -12.434 1.00 0.00 O ATOM 0 H TYR A 52 -1.197 -7.096 -5.583 1.00 0.00 H new ATOM 0 HA TYR A 52 0.997 -6.109 -7.291 1.00 0.00 H new ATOM 0 HB2 TYR A 52 0.137 -7.642 -8.792 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -1.457 -7.637 -8.064 1.00 0.00 H new ATOM 0 HD1 TYR A 52 0.740 -5.033 -9.669 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -3.107 -6.860 -9.501 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -0.057 -3.516 -11.429 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.904 -5.342 -11.261 1.00 0.00 H new ATOM 0 HH TYR A 52 -3.415 -3.683 -12.632 1.00 0.00 H new ATOM 818 N ASN A 53 0.052 -3.891 -6.735 1.00 0.00 N ATOM 819 CA ASN A 53 -0.469 -2.540 -6.552 1.00 0.00 C ATOM 820 C ASN A 53 0.049 -1.610 -7.645 1.00 0.00 C ATOM 821 O ASN A 53 1.234 -1.631 -7.978 1.00 0.00 O ATOM 822 CB ASN A 53 -0.071 -2.001 -5.176 1.00 0.00 C ATOM 823 CG ASN A 53 -0.599 -0.603 -4.928 1.00 0.00 C ATOM 824 OD1 ASN A 53 0.308 0.341 -4.701 1.00 0.00 O flip ATOM 825 ND2 ASN A 53 -1.808 -0.371 -4.939 1.00 0.00 N flip ATOM 0 H ASN A 53 1.066 -3.965 -6.659 1.00 0.00 H new ATOM 0 HA ASN A 53 -1.556 -2.581 -6.617 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.448 -2.671 -4.403 1.00 0.00 H new ATOM 0 HB3 ASN A 53 1.016 -1.996 -5.091 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -2.471 -1.126 -5.118 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -2.147 0.576 -4.770 1.00 0.00 H new ATOM 832 N LYS A 54 -0.845 -0.800 -8.202 1.00 0.00 N ATOM 833 CA LYS A 54 -0.471 0.132 -9.262 1.00 0.00 C ATOM 834 C LYS A 54 -1.103 1.504 -9.042 1.00 0.00 C ATOM 835 O LYS A 54 -2.316 1.620 -8.865 1.00 0.00 O ATOM 836 CB LYS A 54 -0.890 -0.419 -10.625 1.00 0.00 C ATOM 837 CG LYS A 54 -0.312 0.355 -11.798 1.00 0.00 C ATOM 838 CD LYS A 54 -1.400 0.798 -12.763 1.00 0.00 C ATOM 839 CE LYS A 54 -1.022 0.501 -14.204 1.00 0.00 C ATOM 840 NZ LYS A 54 -1.006 1.733 -15.040 1.00 0.00 N ATOM 0 H LYS A 54 -1.830 -0.769 -7.939 1.00 0.00 H new ATOM 0 HA LYS A 54 0.613 0.247 -9.237 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -0.577 -1.461 -10.698 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.978 -0.407 -10.693 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.226 1.228 -11.429 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.412 -0.267 -12.325 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.333 0.290 -12.519 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -1.579 1.867 -12.646 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.039 0.031 -14.232 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.729 -0.214 -14.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -0.744 1.487 -16.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -1.950 2.168 -15.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.313 2.405 -14.654 1.00 0.00 H new ATOM 854 N CYS A 55 -0.269 2.539 -9.055 1.00 0.00 N ATOM 855 CA CYS A 55 -0.735 3.903 -8.859 1.00 0.00 C ATOM 856 C CYS A 55 -0.869 4.629 -10.195 1.00 0.00 C ATOM 857 O CYS A 55 -0.179 4.302 -11.162 1.00 0.00 O ATOM 858 CB CYS A 55 0.238 4.657 -7.956 1.00 0.00 C ATOM 859 SG CYS A 55 1.111 3.599 -6.756 1.00 0.00 S ATOM 0 H CYS A 55 0.737 2.456 -9.200 1.00 0.00 H new ATOM 0 HA CYS A 55 -1.717 3.867 -8.387 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.974 5.166 -8.578 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.309 5.428 -7.414 1.00 0.00 H new ATOM 864 N CYS A 56 -1.756 5.617 -10.242 1.00 0.00 N ATOM 865 CA CYS A 56 -1.977 6.390 -11.458 1.00 0.00 C ATOM 866 C CYS A 56 -2.218 7.862 -11.135 1.00 0.00 C ATOM 867 O CYS A 56 -2.490 8.219 -9.989 1.00 0.00 O ATOM 868 CB CYS A 56 -3.165 5.827 -12.237 1.00 0.00 C ATOM 869 SG CYS A 56 -2.742 5.222 -13.903 1.00 0.00 S ATOM 0 H CYS A 56 -2.334 5.901 -9.451 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.079 6.315 -12.072 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.606 5.010 -11.666 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -3.927 6.601 -12.326 1.00 0.00 H new ATOM 874 N THR A 57 -2.115 8.711 -12.153 1.00 0.00 N ATOM 875 CA THR A 57 -2.321 10.145 -11.975 1.00 0.00 C ATOM 876 C THR A 57 -3.391 10.666 -12.929 1.00 0.00 C ATOM 877 O THR A 57 -3.655 11.865 -12.984 1.00 0.00 O ATOM 878 CB THR A 57 -1.012 10.902 -12.200 1.00 0.00 C ATOM 879 OG1 THR A 57 -0.993 11.499 -13.484 1.00 0.00 O ATOM 880 CG2 THR A 57 0.215 10.024 -12.085 1.00 0.00 C ATOM 0 H THR A 57 -1.891 8.432 -13.108 1.00 0.00 H new ATOM 0 HA THR A 57 -2.659 10.312 -10.952 1.00 0.00 H new ATOM 0 HB THR A 57 -0.975 11.655 -11.413 1.00 0.00 H new ATOM 0 HG1 THR A 57 -0.148 11.980 -13.609 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.109 10.624 -12.256 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.257 9.586 -11.088 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.164 9.229 -12.829 1.00 0.00 H new ATOM 888 N THR A 58 -4.004 9.755 -13.679 1.00 0.00 N ATOM 889 CA THR A 58 -5.046 10.125 -14.630 1.00 0.00 C ATOM 890 C THR A 58 -6.427 9.778 -14.087 1.00 0.00 C ATOM 891 O THR A 58 -6.554 9.230 -12.991 1.00 0.00 O ATOM 892 CB THR A 58 -4.818 9.419 -15.967 1.00 0.00 C ATOM 893 OG1 THR A 58 -5.686 8.307 -16.102 1.00 0.00 O ATOM 894 CG2 THR A 58 -3.401 8.920 -16.148 1.00 0.00 C ATOM 0 H THR A 58 -3.797 8.757 -13.646 1.00 0.00 H new ATOM 0 HA THR A 58 -4.997 11.203 -14.783 1.00 0.00 H new ATOM 0 HB THR A 58 -5.020 10.173 -16.728 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.251 7.507 -15.741 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.309 8.430 -17.117 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.710 9.762 -16.100 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.162 8.209 -15.357 1.00 0.00 H new ATOM 902 N ASN A 59 -7.460 10.101 -14.857 1.00 0.00 N ATOM 903 CA ASN A 59 -8.833 9.825 -14.451 1.00 0.00 C ATOM 904 C ASN A 59 -9.100 8.323 -14.402 1.00 0.00 C ATOM 905 O ASN A 59 -8.400 7.536 -15.039 1.00 0.00 O ATOM 906 CB ASN A 59 -9.815 10.496 -15.412 1.00 0.00 C ATOM 907 CG ASN A 59 -11.032 11.052 -14.697 1.00 0.00 C ATOM 908 OD1 ASN A 59 -11.896 10.162 -14.223 1.00 0.00 O flip ATOM 909 ND2 ASN A 59 -11.194 12.266 -14.575 1.00 0.00 N flip ATOM 0 H ASN A 59 -7.373 10.555 -15.766 1.00 0.00 H new ATOM 0 HA ASN A 59 -8.975 10.232 -13.450 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -9.308 11.302 -15.942 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -10.136 9.774 -16.163 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -10.504 12.913 -14.955 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -12.019 12.625 -14.094 1.00 0.00 H new ATOM 916 N LEU A 60 -10.118 7.938 -13.641 1.00 0.00 N ATOM 917 CA LEU A 60 -10.488 6.536 -13.503 1.00 0.00 C ATOM 918 C LEU A 60 -9.390 5.618 -14.031 1.00 0.00 C ATOM 919 O LEU A 60 -9.639 4.761 -14.879 1.00 0.00 O ATOM 920 CB LEU A 60 -11.797 6.259 -14.243 1.00 0.00 C ATOM 921 CG LEU A 60 -13.010 7.029 -13.721 1.00 0.00 C ATOM 922 CD1 LEU A 60 -14.147 6.980 -14.729 1.00 0.00 C ATOM 923 CD2 LEU A 60 -13.458 6.468 -12.379 1.00 0.00 C ATOM 0 H LEU A 60 -10.704 8.581 -13.108 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.623 6.330 -12.441 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.659 6.500 -15.297 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.011 5.192 -14.185 1.00 0.00 H new ATOM 0 HG LEU A 60 -12.723 8.071 -13.580 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -15.002 7.533 -14.340 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -13.821 7.428 -15.667 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -14.435 5.943 -14.903 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -14.322 7.027 -12.021 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -13.728 5.418 -12.495 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -12.645 6.556 -11.658 1.00 0.00 H new ATOM 935 N CYS A 61 -8.177 5.795 -13.518 1.00 0.00 N ATOM 936 CA CYS A 61 -7.047 4.974 -13.936 1.00 0.00 C ATOM 937 C CYS A 61 -7.065 3.632 -13.212 1.00 0.00 C ATOM 938 O CYS A 61 -6.238 2.760 -13.474 1.00 0.00 O ATOM 939 CB CYS A 61 -5.729 5.698 -13.662 1.00 0.00 C ATOM 940 SG CYS A 61 -4.465 5.452 -14.951 1.00 0.00 S ATOM 0 H CYS A 61 -7.952 6.498 -12.814 1.00 0.00 H new ATOM 0 HA CYS A 61 -7.133 4.795 -15.008 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -5.927 6.765 -13.561 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -5.330 5.356 -12.707 1.00 0.00 H new ATOM 945 N ASN A 62 -8.020 3.477 -12.298 1.00 0.00 N ATOM 946 CA ASN A 62 -8.155 2.245 -11.531 1.00 0.00 C ATOM 947 C ASN A 62 -9.359 1.440 -12.008 1.00 0.00 C ATOM 948 O ASN A 62 -10.494 1.704 -11.607 1.00 0.00 O ATOM 949 CB ASN A 62 -8.296 2.561 -10.042 1.00 0.00 C ATOM 950 CG ASN A 62 -8.789 1.372 -9.239 1.00 0.00 C ATOM 951 OD1 ASN A 62 -9.258 1.632 -8.024 1.00 0.00 O flip ATOM 952 ND2 ASN A 62 -8.751 0.234 -9.707 1.00 0.00 N flip ATOM 0 H ASN A 62 -8.712 4.191 -12.072 1.00 0.00 H new ATOM 0 HA ASN A 62 -7.256 1.648 -11.685 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -7.332 2.885 -9.650 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -8.988 3.393 -9.915 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.382 0.081 -10.646 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -9.088 -0.555 -9.156 1.00 0.00 H new ATOM 959 N THR A 63 -9.107 0.458 -12.866 1.00 0.00 N ATOM 960 CA THR A 63 -10.173 -0.385 -13.398 1.00 0.00 C ATOM 961 C THR A 63 -10.027 -1.820 -12.905 1.00 0.00 C ATOM 962 O THR A 63 -9.700 -2.007 -11.714 1.00 0.00 O ATOM 963 CB THR A 63 -10.161 -0.352 -14.927 1.00 0.00 C ATOM 964 OG1 THR A 63 -8.993 0.290 -15.405 1.00 0.00 O ATOM 965 CG2 THR A 63 -11.356 0.365 -15.520 1.00 0.00 C ATOM 966 OXT THR A 63 -10.243 -2.747 -13.714 1.00 0.00 O ATOM 0 H THR A 63 -8.175 0.226 -13.208 1.00 0.00 H new ATOM 0 HA THR A 63 -11.126 0.006 -13.042 1.00 0.00 H new ATOM 0 HB THR A 63 -10.193 -1.396 -15.239 1.00 0.00 H new ATOM 0 HG1 THR A 63 -9.003 0.300 -16.385 1.00 0.00 H new ATOM 0 HG21 THR A 63 -11.285 0.352 -16.608 1.00 0.00 H new ATOM 0 HG22 THR A 63 -12.272 -0.137 -15.210 1.00 0.00 H new ATOM 0 HG23 THR A 63 -11.372 1.397 -15.170 1.00 0.00 H new