USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 491 hydrogens (4 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 2 LYS NZ :NH3+ -128:sc= 0.369 (180deg=-0.00449) USER MOD Set 1.2: A 11 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 13 THR OG1 : rot 180:sc= 0.329 USER MOD Single : A 1 LEU N :NH3+ -175:sc= 0.233 (180deg=0.19) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -152:sc= 0.0036 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0382) USER MOD Single : A 18 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0318) USER MOD Single : A 19 ASN : amide:sc= -0.0622 K(o=-0.062,f=-3!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.004) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.033) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot -33:sc= 1.59 USER MOD Single : A 50 LYS NZ :NH3+ 171:sc=-0.000897 (180deg=-0.0847) USER MOD Single : A 51 TYR OH : rot 110:sc= 0.904 USER MOD Single : A 55 ASN : amide:sc= 0.0791 K(o=0.079,f=-5.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.152 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.44! C(o=-2.4!,f=-7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.489 8.167 10.192 1.00 0.00 N ATOM 2 CA LEU A 1 -3.676 8.276 8.755 1.00 0.00 C ATOM 3 C LEU A 1 -2.419 7.774 8.042 1.00 0.00 C ATOM 4 O LEU A 1 -1.801 8.511 7.274 1.00 0.00 O ATOM 5 CB LEU A 1 -4.071 9.704 8.373 1.00 0.00 C ATOM 6 CG LEU A 1 -5.383 10.219 8.969 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.118 11.194 10.118 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.272 10.837 7.887 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.371 8.427 10.678 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.235 7.188 10.436 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.727 8.807 10.492 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.502 7.644 8.429 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.268 10.376 8.677 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.141 9.762 7.287 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.925 9.370 9.385 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.067 11.545 10.524 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.553 10.688 10.901 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.545 12.044 9.749 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.198 11.195 8.337 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.749 11.672 7.420 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.503 10.085 7.132 1.00 0.00 H new ATOM 20 N LYS A 2 -2.079 6.525 8.320 1.00 0.00 N ATOM 21 CA LYS A 2 -0.906 5.916 7.715 1.00 0.00 C ATOM 22 C LYS A 2 -1.291 4.559 7.122 1.00 0.00 C ATOM 23 O LYS A 2 -1.705 3.656 7.847 1.00 0.00 O ATOM 24 CB LYS A 2 0.241 5.843 8.724 1.00 0.00 C ATOM 25 CG LYS A 2 1.475 5.182 8.105 1.00 0.00 C ATOM 26 CD LYS A 2 2.606 5.065 9.129 1.00 0.00 C ATOM 27 CE LYS A 2 3.434 6.351 9.180 1.00 0.00 C ATOM 28 NZ LYS A 2 4.392 6.395 8.052 1.00 0.00 N ATOM 0 H LYS A 2 -2.595 5.917 8.956 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.538 6.531 6.894 1.00 0.00 H new ATOM 0 HB2 LYS A 2 0.494 6.847 9.065 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.077 5.279 9.601 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.213 4.192 7.732 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.814 5.765 7.249 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.189 4.857 10.114 1.00 0.00 H new ATOM 0 HD3 LYS A 2 3.249 4.224 8.871 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.774 7.217 9.139 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.973 6.406 10.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.348 6.582 8.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.384 5.482 7.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.118 7.152 7.393 1.00 0.00 H new ATOM 42 N CYS A 3 -1.139 4.458 5.810 1.00 0.00 N ATOM 43 CA CYS A 3 -1.465 3.226 5.111 1.00 0.00 C ATOM 44 C CYS A 3 -0.161 2.589 4.628 1.00 0.00 C ATOM 45 O CYS A 3 0.832 3.283 4.412 1.00 0.00 O ATOM 46 CB CYS A 3 -2.442 3.471 3.959 1.00 0.00 C ATOM 47 SG CYS A 3 -3.857 4.556 4.370 1.00 0.00 S ATOM 0 H CYS A 3 -0.794 5.209 5.212 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.972 2.542 5.791 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.895 3.911 3.125 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.826 2.510 3.617 1.00 0.00 H new ATOM 52 N LYS A 4 -0.204 1.274 4.472 1.00 0.00 N ATOM 53 CA LYS A 4 0.961 0.535 4.018 1.00 0.00 C ATOM 54 C LYS A 4 0.810 0.215 2.530 1.00 0.00 C ATOM 55 O LYS A 4 -0.299 0.235 1.996 1.00 0.00 O ATOM 56 CB LYS A 4 1.186 -0.701 4.893 1.00 0.00 C ATOM 57 CG LYS A 4 1.732 -0.308 6.267 1.00 0.00 C ATOM 58 CD LYS A 4 3.170 -0.799 6.447 1.00 0.00 C ATOM 59 CE LYS A 4 3.639 -0.603 7.890 1.00 0.00 C ATOM 60 NZ LYS A 4 3.195 -1.732 8.738 1.00 0.00 N ATOM 0 H LYS A 4 -1.028 0.701 4.652 1.00 0.00 H new ATOM 0 HA LYS A 4 1.861 1.141 4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.248 -1.242 5.012 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.884 -1.378 4.400 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.697 0.776 6.380 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.099 -0.730 7.048 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.234 -1.854 6.180 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.830 -0.258 5.769 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.726 -0.525 7.918 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.242 0.333 8.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.522 -1.583 9.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.157 -1.788 8.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.594 -2.620 8.371 1.00 0.00 H new ATOM 74 N LYS A 5 1.940 -0.073 1.901 1.00 0.00 N ATOM 75 CA LYS A 5 1.946 -0.397 0.484 1.00 0.00 C ATOM 76 C LYS A 5 2.358 -1.859 0.301 1.00 0.00 C ATOM 77 O LYS A 5 2.445 -2.609 1.272 1.00 0.00 O ATOM 78 CB LYS A 5 2.825 0.591 -0.287 1.00 0.00 C ATOM 79 CG LYS A 5 2.419 2.035 0.012 1.00 0.00 C ATOM 80 CD LYS A 5 2.443 2.886 -1.259 1.00 0.00 C ATOM 81 CE LYS A 5 3.875 3.082 -1.761 1.00 0.00 C ATOM 82 NZ LYS A 5 4.546 4.162 -1.003 1.00 0.00 N ATOM 0 H LYS A 5 2.858 -0.089 2.346 1.00 0.00 H new ATOM 0 HA LYS A 5 0.945 -0.293 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.870 0.440 -0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.741 0.400 -1.357 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.420 2.053 0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.096 2.461 0.752 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.845 2.406 -2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.988 3.856 -1.060 1.00 0.00 H new ATOM 0 HE2 LYS A 5 4.435 2.153 -1.654 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.864 3.327 -2.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.272 4.606 -1.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.844 4.876 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.994 3.763 -0.153 1.00 0.00 H new ATOM 96 N LEU A 6 2.601 -2.220 -0.950 1.00 0.00 N ATOM 97 CA LEU A 6 3.001 -3.579 -1.273 1.00 0.00 C ATOM 98 C LEU A 6 4.527 -3.683 -1.218 1.00 0.00 C ATOM 99 O LEU A 6 5.216 -2.674 -1.078 1.00 0.00 O ATOM 100 CB LEU A 6 2.403 -4.010 -2.613 1.00 0.00 C ATOM 101 CG LEU A 6 1.030 -4.682 -2.550 1.00 0.00 C ATOM 102 CD1 LEU A 6 -0.018 -3.860 -3.304 1.00 0.00 C ATOM 103 CD2 LEU A 6 1.101 -6.124 -3.057 1.00 0.00 C ATOM 0 H LEU A 6 2.529 -1.595 -1.753 1.00 0.00 H new ATOM 0 HA LEU A 6 2.606 -4.278 -0.535 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.326 -3.131 -3.253 1.00 0.00 H new ATOM 0 HB3 LEU A 6 3.099 -4.696 -3.095 1.00 0.00 H new ATOM 0 HG LEU A 6 0.718 -4.723 -1.507 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.985 -4.360 -3.244 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.093 -2.869 -2.857 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.277 -3.765 -4.349 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.112 -6.578 -3.001 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.445 -6.130 -4.091 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.797 -6.693 -2.440 1.00 0.00 H new ATOM 115 N VAL A 7 5.008 -4.912 -1.332 1.00 0.00 N ATOM 116 CA VAL A 7 6.440 -5.161 -1.298 1.00 0.00 C ATOM 117 C VAL A 7 7.158 -4.100 -2.134 1.00 0.00 C ATOM 118 O VAL A 7 6.703 -3.749 -3.222 1.00 0.00 O ATOM 119 CB VAL A 7 6.734 -6.588 -1.762 1.00 0.00 C ATOM 120 CG1 VAL A 7 6.264 -6.804 -3.203 1.00 0.00 C ATOM 121 CG2 VAL A 7 8.221 -6.917 -1.615 1.00 0.00 C ATOM 0 H VAL A 7 4.432 -5.746 -1.448 1.00 0.00 H new ATOM 0 HA VAL A 7 6.817 -5.081 -0.279 1.00 0.00 H new ATOM 0 HB VAL A 7 6.175 -7.270 -1.122 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.485 -7.827 -3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 7 5.190 -6.631 -3.265 1.00 0.00 H new ATOM 0 HG13 VAL A 7 6.782 -6.108 -3.863 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.403 -7.938 -1.952 1.00 0.00 H new ATOM 0 HG22 VAL A 7 8.808 -6.225 -2.219 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.513 -6.823 -0.569 1.00 0.00 H new ATOM 131 N PRO A 8 8.297 -3.606 -1.580 1.00 0.00 N ATOM 132 CA PRO A 8 8.766 -4.075 -0.288 1.00 0.00 C ATOM 133 C PRO A 8 7.921 -3.493 0.847 1.00 0.00 C ATOM 134 O PRO A 8 7.220 -2.500 0.657 1.00 0.00 O ATOM 135 CB PRO A 8 10.224 -3.651 -0.220 1.00 0.00 C ATOM 136 CG PRO A 8 10.390 -2.562 -1.267 1.00 0.00 C ATOM 137 CD PRO A 8 9.166 -2.590 -2.168 1.00 0.00 C ATOM 0 HA PRO A 8 8.674 -5.155 -0.175 1.00 0.00 H new ATOM 0 HB2 PRO A 8 10.477 -3.280 0.773 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.886 -4.493 -0.424 1.00 0.00 H new ATOM 0 HG2 PRO A 8 10.491 -1.587 -0.791 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.296 -2.728 -1.849 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.674 -1.618 -2.199 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.435 -2.844 -3.193 1.00 0.00 H new ATOM 145 N LEU A 9 8.015 -4.135 2.002 1.00 0.00 N ATOM 146 CA LEU A 9 7.267 -3.694 3.167 1.00 0.00 C ATOM 147 C LEU A 9 7.687 -2.267 3.525 1.00 0.00 C ATOM 148 O LEU A 9 8.672 -2.065 4.233 1.00 0.00 O ATOM 149 CB LEU A 9 7.430 -4.690 4.317 1.00 0.00 C ATOM 150 CG LEU A 9 6.324 -4.679 5.374 1.00 0.00 C ATOM 151 CD1 LEU A 9 6.491 -5.842 6.354 1.00 0.00 C ATOM 152 CD2 LEU A 9 6.264 -3.329 6.092 1.00 0.00 C ATOM 0 H LEU A 9 8.598 -4.958 2.156 1.00 0.00 H new ATOM 0 HA LEU A 9 6.200 -3.668 2.948 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.493 -5.694 3.896 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.381 -4.491 4.812 1.00 0.00 H new ATOM 0 HG LEU A 9 5.368 -4.818 4.869 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.692 -5.811 7.095 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.445 -6.786 5.810 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.455 -5.759 6.856 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.469 -3.349 6.838 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.218 -3.135 6.583 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.062 -2.540 5.367 1.00 0.00 H new ATOM 164 N PHE A 10 6.918 -1.313 3.020 1.00 0.00 N ATOM 165 CA PHE A 10 7.198 0.089 3.278 1.00 0.00 C ATOM 166 C PHE A 10 5.934 0.827 3.723 1.00 0.00 C ATOM 167 O PHE A 10 4.841 0.546 3.233 1.00 0.00 O ATOM 168 CB PHE A 10 7.693 0.696 1.964 1.00 0.00 C ATOM 169 CG PHE A 10 7.939 2.204 2.029 1.00 0.00 C ATOM 170 CD1 PHE A 10 8.881 2.704 2.873 1.00 0.00 C ATOM 171 CD2 PHE A 10 7.216 3.046 1.243 1.00 0.00 C ATOM 172 CE1 PHE A 10 9.110 4.104 2.933 1.00 0.00 C ATOM 173 CE2 PHE A 10 7.445 4.446 1.303 1.00 0.00 C ATOM 174 CZ PHE A 10 8.387 4.946 2.147 1.00 0.00 C ATOM 0 H PHE A 10 6.101 -1.484 2.433 1.00 0.00 H new ATOM 0 HA PHE A 10 7.939 0.180 4.072 1.00 0.00 H new ATOM 0 HB2 PHE A 10 8.618 0.200 1.672 1.00 0.00 H new ATOM 0 HB3 PHE A 10 6.961 0.491 1.183 1.00 0.00 H new ATOM 0 HD1 PHE A 10 9.455 2.036 3.498 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.467 2.650 0.573 1.00 0.00 H new ATOM 0 HE1 PHE A 10 9.859 4.500 3.603 1.00 0.00 H new ATOM 0 HE2 PHE A 10 6.871 5.114 0.678 1.00 0.00 H new ATOM 0 HZ PHE A 10 8.561 6.011 2.193 1.00 0.00 H new ATOM 184 N SER A 11 6.124 1.759 4.646 1.00 0.00 N ATOM 185 CA SER A 11 5.013 2.540 5.162 1.00 0.00 C ATOM 186 C SER A 11 4.959 3.899 4.462 1.00 0.00 C ATOM 187 O SER A 11 5.989 4.430 4.050 1.00 0.00 O ATOM 188 CB SER A 11 5.127 2.726 6.677 1.00 0.00 C ATOM 189 OG SER A 11 6.275 3.490 7.035 1.00 0.00 O ATOM 0 H SER A 11 7.032 1.991 5.050 1.00 0.00 H new ATOM 0 HA SER A 11 4.090 1.997 4.959 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.231 3.222 7.050 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.176 1.750 7.160 1.00 0.00 H new ATOM 0 HG SER A 11 6.312 3.588 8.009 1.00 0.00 H new ATOM 195 N LYS A 12 3.748 4.424 4.350 1.00 0.00 N ATOM 196 CA LYS A 12 3.546 5.711 3.708 1.00 0.00 C ATOM 197 C LYS A 12 2.280 6.363 4.267 1.00 0.00 C ATOM 198 O LYS A 12 1.226 5.731 4.325 1.00 0.00 O ATOM 199 CB LYS A 12 3.537 5.555 2.186 1.00 0.00 C ATOM 200 CG LYS A 12 3.270 6.895 1.498 1.00 0.00 C ATOM 201 CD LYS A 12 4.500 7.802 1.568 1.00 0.00 C ATOM 202 CE LYS A 12 4.263 9.106 0.804 1.00 0.00 C ATOM 203 NZ LYS A 12 4.325 8.871 -0.656 1.00 0.00 N ATOM 0 H LYS A 12 2.896 3.981 4.694 1.00 0.00 H new ATOM 0 HA LYS A 12 4.375 6.382 3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.495 5.156 1.852 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.772 4.834 1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.998 6.725 0.456 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.422 7.389 1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.734 8.024 2.609 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.363 7.283 1.151 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.290 9.519 1.071 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.012 9.844 1.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.315 9.783 -1.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.200 8.359 -0.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.504 8.306 -0.952 1.00 0.00 H new ATOM 217 N THR A 13 2.425 7.618 4.664 1.00 0.00 N ATOM 218 CA THR A 13 1.306 8.362 5.216 1.00 0.00 C ATOM 219 C THR A 13 0.465 8.973 4.093 1.00 0.00 C ATOM 220 O THR A 13 1.007 9.516 3.132 1.00 0.00 O ATOM 221 CB THR A 13 1.864 9.401 6.191 1.00 0.00 C ATOM 222 OG1 THR A 13 2.738 8.654 7.033 1.00 0.00 O ATOM 223 CG2 THR A 13 0.797 9.940 7.146 1.00 0.00 C ATOM 0 H THR A 13 3.301 8.139 4.614 1.00 0.00 H new ATOM 0 HA THR A 13 0.630 7.708 5.767 1.00 0.00 H new ATOM 0 HB THR A 13 2.300 10.228 5.630 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.145 9.252 7.695 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.246 10.673 7.816 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.000 10.413 6.572 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.384 9.118 7.731 1.00 0.00 H new ATOM 231 N CYS A 14 -0.846 8.863 4.252 1.00 0.00 N ATOM 232 CA CYS A 14 -1.767 9.398 3.264 1.00 0.00 C ATOM 233 C CYS A 14 -1.673 10.925 3.296 1.00 0.00 C ATOM 234 O CYS A 14 -2.039 11.552 4.289 1.00 0.00 O ATOM 235 CB CYS A 14 -3.197 8.909 3.500 1.00 0.00 C ATOM 236 SG CYS A 14 -3.499 7.165 3.034 1.00 0.00 S ATOM 0 H CYS A 14 -1.292 8.411 5.050 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.489 9.039 2.273 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.440 9.036 4.555 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.881 9.544 2.937 1.00 0.00 H new ATOM 241 N PRO A 15 -1.168 11.493 2.168 1.00 0.00 N ATOM 242 CA PRO A 15 -1.022 12.935 2.058 1.00 0.00 C ATOM 243 C PRO A 15 -2.377 13.608 1.832 1.00 0.00 C ATOM 244 O PRO A 15 -3.381 12.932 1.614 1.00 0.00 O ATOM 245 CB PRO A 15 -0.054 13.145 0.905 1.00 0.00 C ATOM 246 CG PRO A 15 -0.057 11.846 0.117 1.00 0.00 C ATOM 247 CD PRO A 15 -0.724 10.782 0.973 1.00 0.00 C ATOM 0 HA PRO A 15 -0.638 13.390 2.971 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.366 13.982 0.280 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.946 13.377 1.272 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.594 11.971 -0.823 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.961 11.550 -0.135 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.563 10.322 0.451 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.028 9.982 1.224 1.00 0.00 H new ATOM 255 N ALA A 16 -2.362 14.931 1.892 1.00 0.00 N ATOM 256 CA ALA A 16 -3.577 15.703 1.697 1.00 0.00 C ATOM 257 C ALA A 16 -4.319 15.176 0.466 1.00 0.00 C ATOM 258 O ALA A 16 -3.714 14.964 -0.584 1.00 0.00 O ATOM 259 CB ALA A 16 -3.226 17.187 1.574 1.00 0.00 C ATOM 0 H ALA A 16 -1.527 15.488 2.073 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.241 15.595 2.555 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.138 17.766 1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.727 17.520 2.484 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.562 17.334 0.722 1.00 0.00 H new ATOM 265 N GLY A 17 -5.618 14.980 0.637 1.00 0.00 N ATOM 266 CA GLY A 17 -6.448 14.481 -0.446 1.00 0.00 C ATOM 267 C GLY A 17 -7.002 13.093 -0.118 1.00 0.00 C ATOM 268 O GLY A 17 -8.177 12.817 -0.358 1.00 0.00 O ATOM 0 H GLY A 17 -6.116 15.158 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.272 15.172 -0.626 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.864 14.435 -1.365 1.00 0.00 H new ATOM 272 N LYS A 18 -6.131 12.256 0.425 1.00 0.00 N ATOM 273 CA LYS A 18 -6.518 10.904 0.788 1.00 0.00 C ATOM 274 C LYS A 18 -6.443 10.747 2.309 1.00 0.00 C ATOM 275 O LYS A 18 -5.465 11.159 2.931 1.00 0.00 O ATOM 276 CB LYS A 18 -5.676 9.881 0.022 1.00 0.00 C ATOM 277 CG LYS A 18 -5.695 10.171 -1.480 1.00 0.00 C ATOM 278 CD LYS A 18 -4.546 9.454 -2.191 1.00 0.00 C ATOM 279 CE LYS A 18 -4.505 9.822 -3.676 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.959 11.185 -3.857 1.00 0.00 N ATOM 0 H LYS A 18 -5.158 12.488 0.623 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.551 10.713 0.498 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.649 9.903 0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.059 8.877 0.207 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.647 9.850 -1.904 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.617 11.245 -1.648 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.600 9.721 -1.720 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.663 8.376 -2.083 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.891 9.103 -4.218 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.508 9.767 -4.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.811 11.368 -4.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.630 11.881 -3.474 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.052 11.265 -3.355 1.00 0.00 H new ATOM 294 N ASN A 19 -7.488 10.150 2.862 1.00 0.00 N ATOM 295 CA ASN A 19 -7.552 9.934 4.298 1.00 0.00 C ATOM 296 C ASN A 19 -8.073 8.522 4.573 1.00 0.00 C ATOM 297 O ASN A 19 -8.415 8.193 5.708 1.00 0.00 O ATOM 298 CB ASN A 19 -8.507 10.928 4.962 1.00 0.00 C ATOM 299 CG ASN A 19 -7.975 12.358 4.849 1.00 0.00 C ATOM 300 OD1 ASN A 19 -7.325 12.879 5.741 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.285 12.962 3.706 1.00 0.00 N ATOM 0 H ASN A 19 -8.297 9.809 2.343 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.550 10.070 4.705 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.489 10.863 4.493 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.637 10.667 6.012 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.975 13.919 3.534 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.832 12.469 3.001 1.00 0.00 H new ATOM 308 N LEU A 20 -8.117 7.725 3.516 1.00 0.00 N ATOM 309 CA LEU A 20 -8.590 6.356 3.630 1.00 0.00 C ATOM 310 C LEU A 20 -7.611 5.421 2.918 1.00 0.00 C ATOM 311 O LEU A 20 -6.856 5.853 2.048 1.00 0.00 O ATOM 312 CB LEU A 20 -10.029 6.242 3.121 1.00 0.00 C ATOM 313 CG LEU A 20 -11.067 7.100 3.848 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.265 7.395 2.943 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.491 6.449 5.166 1.00 0.00 C ATOM 0 H LEU A 20 -7.833 8.001 2.576 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.620 6.050 4.676 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.042 6.509 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.336 5.199 3.190 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.607 8.057 4.095 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.988 8.006 3.484 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.928 7.931 2.056 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.734 6.458 2.644 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.229 7.079 5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.926 5.470 4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.620 6.333 5.811 1.00 0.00 H new ATOM 327 N CYS A 21 -7.654 4.158 3.314 1.00 0.00 N ATOM 328 CA CYS A 21 -6.780 3.158 2.724 1.00 0.00 C ATOM 329 C CYS A 21 -7.632 2.218 1.869 1.00 0.00 C ATOM 330 O CYS A 21 -8.694 1.772 2.301 1.00 0.00 O ATOM 331 CB CYS A 21 -5.988 2.399 3.791 1.00 0.00 C ATOM 332 SG CYS A 21 -5.317 3.442 5.136 1.00 0.00 S ATOM 0 H CYS A 21 -8.281 3.804 4.037 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.038 3.647 2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.633 1.637 4.229 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.162 1.878 3.308 1.00 0.00 H new ATOM 337 N TYR A 22 -7.135 1.945 0.672 1.00 0.00 N ATOM 338 CA TYR A 22 -7.838 1.067 -0.247 1.00 0.00 C ATOM 339 C TYR A 22 -7.045 -0.220 -0.490 1.00 0.00 C ATOM 340 O TYR A 22 -5.824 -0.183 -0.635 1.00 0.00 O ATOM 341 CB TYR A 22 -7.951 1.838 -1.564 1.00 0.00 C ATOM 342 CG TYR A 22 -6.780 1.609 -2.522 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.646 0.398 -3.171 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.858 2.613 -2.737 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.544 0.183 -4.073 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.756 2.398 -3.639 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.654 1.193 -4.262 1.00 0.00 C ATOM 348 OH TYR A 22 -3.613 0.990 -5.114 1.00 0.00 O ATOM 0 H TYR A 22 -6.254 2.316 0.317 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.810 0.786 0.158 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.877 1.551 -2.063 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.024 2.903 -1.344 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.367 -0.388 -3.002 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.963 3.560 -2.229 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.427 -0.759 -4.588 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.028 3.175 -3.817 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.059 1.797 -5.152 1.00 0.00 H new ATOM 358 N LYS A 23 -7.773 -1.327 -0.527 1.00 0.00 N ATOM 359 CA LYS A 23 -7.153 -2.622 -0.750 1.00 0.00 C ATOM 360 C LYS A 23 -8.052 -3.463 -1.659 1.00 0.00 C ATOM 361 O LYS A 23 -9.102 -3.939 -1.230 1.00 0.00 O ATOM 362 CB LYS A 23 -6.825 -3.295 0.584 1.00 0.00 C ATOM 363 CG LYS A 23 -6.906 -4.819 0.464 1.00 0.00 C ATOM 364 CD LYS A 23 -6.358 -5.498 1.721 1.00 0.00 C ATOM 365 CE LYS A 23 -7.011 -6.865 1.935 1.00 0.00 C ATOM 366 NZ LYS A 23 -6.362 -7.580 3.056 1.00 0.00 N ATOM 0 H LYS A 23 -8.785 -1.354 -0.406 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.199 -2.505 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.825 -3.005 0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.519 -2.950 1.350 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.941 -5.120 0.306 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -6.341 -5.149 -0.408 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.278 -5.617 1.633 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.539 -4.864 2.589 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.073 -6.738 2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.933 -7.458 1.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -6.817 -8.506 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.353 -7.717 2.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.458 -7.020 3.927 1.00 0.00 H new ATOM 380 N MET A 24 -7.607 -3.620 -2.896 1.00 0.00 N ATOM 381 CA MET A 24 -8.358 -4.395 -3.869 1.00 0.00 C ATOM 382 C MET A 24 -7.768 -5.798 -4.025 1.00 0.00 C ATOM 383 O MET A 24 -6.551 -5.973 -3.978 1.00 0.00 O ATOM 384 CB MET A 24 -8.335 -3.678 -5.221 1.00 0.00 C ATOM 385 CG MET A 24 -9.210 -4.407 -6.242 1.00 0.00 C ATOM 386 SD MET A 24 -8.568 -4.152 -7.888 1.00 0.00 S ATOM 387 CE MET A 24 -7.307 -5.414 -7.928 1.00 0.00 C ATOM 0 H MET A 24 -6.735 -3.224 -3.248 1.00 0.00 H new ATOM 0 HA MET A 24 -9.385 -4.490 -3.516 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.688 -2.654 -5.100 1.00 0.00 H new ATOM 0 HB3 MET A 24 -7.311 -3.621 -5.589 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.238 -5.473 -6.015 1.00 0.00 H new ATOM 0 HG3 MET A 24 -10.235 -4.041 -6.182 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.803 -5.394 -8.894 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.581 -5.229 -7.136 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.766 -6.391 -7.778 1.00 0.00 H new ATOM 397 N PHE A 25 -8.658 -6.763 -4.209 1.00 0.00 N ATOM 398 CA PHE A 25 -8.241 -8.145 -4.373 1.00 0.00 C ATOM 399 C PHE A 25 -9.158 -8.883 -5.350 1.00 0.00 C ATOM 400 O PHE A 25 -10.183 -8.347 -5.769 1.00 0.00 O ATOM 401 CB PHE A 25 -8.341 -8.808 -2.998 1.00 0.00 C ATOM 402 CG PHE A 25 -9.683 -8.589 -2.298 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.914 -7.437 -1.613 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.647 -9.547 -2.360 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.160 -7.234 -0.964 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.893 -9.344 -1.710 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.123 -8.192 -1.026 1.00 0.00 C ATOM 0 H PHE A 25 -9.666 -6.614 -4.248 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.227 -8.183 -4.770 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.171 -9.879 -3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.544 -8.423 -2.362 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.149 -6.676 -1.563 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.465 -10.462 -2.904 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.343 -6.319 -0.421 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.658 -10.105 -1.759 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.071 -8.038 -0.532 1.00 0.00 H new ATOM 417 N MET A 26 -8.757 -10.100 -5.684 1.00 0.00 N ATOM 418 CA MET A 26 -9.531 -10.917 -6.604 1.00 0.00 C ATOM 419 C MET A 26 -10.555 -11.769 -5.852 1.00 0.00 C ATOM 420 O MET A 26 -10.221 -12.416 -4.860 1.00 0.00 O ATOM 421 CB MET A 26 -8.589 -11.828 -7.394 1.00 0.00 C ATOM 422 CG MET A 26 -8.121 -11.149 -8.682 1.00 0.00 C ATOM 423 SD MET A 26 -6.483 -10.476 -8.458 1.00 0.00 S ATOM 424 CE MET A 26 -6.262 -9.668 -10.035 1.00 0.00 C ATOM 0 H MET A 26 -7.906 -10.541 -5.334 1.00 0.00 H new ATOM 0 HA MET A 26 -10.067 -10.256 -7.285 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.726 -12.085 -6.780 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.098 -12.761 -7.635 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.119 -11.868 -9.501 1.00 0.00 H new ATOM 0 HG3 MET A 26 -8.815 -10.355 -8.957 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.282 -9.192 -10.066 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.332 -10.405 -10.835 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.037 -8.913 -10.169 1.00 0.00 H new ATOM 434 N VAL A 27 -11.781 -11.743 -6.353 1.00 0.00 N ATOM 435 CA VAL A 27 -12.856 -12.505 -5.741 1.00 0.00 C ATOM 436 C VAL A 27 -12.570 -14.000 -5.899 1.00 0.00 C ATOM 437 O VAL A 27 -13.204 -14.675 -6.709 1.00 0.00 O ATOM 438 CB VAL A 27 -14.200 -12.087 -6.340 1.00 0.00 C ATOM 439 CG1 VAL A 27 -14.301 -12.506 -7.808 1.00 0.00 C ATOM 440 CG2 VAL A 27 -15.364 -12.657 -5.526 1.00 0.00 C ATOM 0 H VAL A 27 -12.054 -11.206 -7.176 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.912 -12.296 -4.673 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.262 -11.000 -6.297 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.266 -12.197 -8.209 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.502 -12.031 -8.378 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.207 -13.589 -7.885 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -16.308 -12.345 -5.973 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -15.307 -13.745 -5.522 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.308 -12.287 -4.502 1.00 0.00 H new ATOM 450 N ALA A 28 -11.613 -14.473 -5.114 1.00 0.00 N ATOM 451 CA ALA A 28 -11.235 -15.876 -5.157 1.00 0.00 C ATOM 452 C ALA A 28 -10.324 -16.190 -3.969 1.00 0.00 C ATOM 453 O ALA A 28 -10.465 -17.234 -3.334 1.00 0.00 O ATOM 454 CB ALA A 28 -10.570 -16.184 -6.500 1.00 0.00 C ATOM 0 H ALA A 28 -11.088 -13.910 -4.445 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.115 -16.514 -5.075 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.286 -17.236 -6.533 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -11.269 -15.971 -7.309 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.681 -15.565 -6.616 1.00 0.00 H new ATOM 460 N ALA A 29 -9.410 -15.268 -3.704 1.00 0.00 N ATOM 461 CA ALA A 29 -8.476 -15.434 -2.604 1.00 0.00 C ATOM 462 C ALA A 29 -8.638 -14.271 -1.623 1.00 0.00 C ATOM 463 O ALA A 29 -7.843 -13.333 -1.631 1.00 0.00 O ATOM 464 CB ALA A 29 -7.053 -15.539 -3.154 1.00 0.00 C ATOM 0 H ALA A 29 -9.297 -14.403 -4.233 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.684 -16.355 -2.060 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.352 -15.664 -2.329 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.983 -16.398 -3.822 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.808 -14.631 -3.704 1.00 0.00 H new ATOM 470 N PRO A 30 -9.701 -14.373 -0.780 1.00 0.00 N ATOM 471 CA PRO A 30 -9.977 -13.341 0.204 1.00 0.00 C ATOM 472 C PRO A 30 -8.997 -13.424 1.375 1.00 0.00 C ATOM 473 O PRO A 30 -9.409 -13.536 2.529 1.00 0.00 O ATOM 474 CB PRO A 30 -11.421 -13.572 0.621 1.00 0.00 C ATOM 475 CG PRO A 30 -11.752 -14.996 0.206 1.00 0.00 C ATOM 476 CD PRO A 30 -10.664 -15.470 -0.743 1.00 0.00 C ATOM 0 HA PRO A 30 -9.847 -12.335 -0.194 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.543 -13.440 1.696 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -12.087 -12.859 0.135 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.806 -15.645 1.080 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.727 -15.035 -0.281 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.202 -16.391 -0.387 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.066 -15.678 -1.735 1.00 0.00 H new ATOM 484 N HIS A 31 -7.716 -13.366 1.039 1.00 0.00 N ATOM 485 CA HIS A 31 -6.674 -13.432 2.048 1.00 0.00 C ATOM 486 C HIS A 31 -5.457 -12.630 1.584 1.00 0.00 C ATOM 487 O HIS A 31 -4.910 -11.830 2.341 1.00 0.00 O ATOM 488 CB HIS A 31 -6.332 -14.886 2.382 1.00 0.00 C ATOM 489 CG HIS A 31 -5.169 -15.042 3.332 1.00 0.00 C ATOM 490 ND1 HIS A 31 -4.074 -15.841 3.052 1.00 0.00 N ATOM 491 CD2 HIS A 31 -4.940 -14.492 4.559 1.00 0.00 C ATOM 492 CE1 HIS A 31 -3.232 -15.769 4.072 1.00 0.00 C ATOM 493 NE2 HIS A 31 -3.771 -14.933 5.005 1.00 0.00 N ATOM 0 H HIS A 31 -7.377 -13.274 0.081 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.032 -12.981 2.974 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.210 -15.364 2.817 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.106 -15.417 1.457 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.599 -13.813 5.079 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.285 -16.282 4.151 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.345 -14.687 5.899 1.00 0.00 H new ATOM 501 N VAL A 32 -5.069 -12.871 0.340 1.00 0.00 N ATOM 502 CA VAL A 32 -3.927 -12.181 -0.235 1.00 0.00 C ATOM 503 C VAL A 32 -4.422 -11.045 -1.133 1.00 0.00 C ATOM 504 O VAL A 32 -5.150 -11.283 -2.096 1.00 0.00 O ATOM 505 CB VAL A 32 -3.029 -13.177 -0.972 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.787 -12.484 -1.535 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.641 -14.343 -0.060 1.00 0.00 C ATOM 0 H VAL A 32 -5.525 -13.535 -0.286 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.317 -11.734 0.550 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.595 -13.581 -1.811 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.166 -13.215 -2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.091 -11.704 -2.234 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.218 -12.038 -0.719 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.003 -15.037 -0.608 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.102 -13.962 0.808 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.541 -14.862 0.270 1.00 0.00 H new ATOM 517 N PRO A 33 -3.997 -9.803 -0.776 1.00 0.00 N ATOM 518 CA PRO A 33 -4.390 -8.630 -1.538 1.00 0.00 C ATOM 519 C PRO A 33 -3.621 -8.552 -2.858 1.00 0.00 C ATOM 520 O PRO A 33 -2.778 -9.402 -3.142 1.00 0.00 O ATOM 521 CB PRO A 33 -4.113 -7.453 -0.618 1.00 0.00 C ATOM 522 CG PRO A 33 -3.148 -7.967 0.438 1.00 0.00 C ATOM 523 CD PRO A 33 -3.135 -9.485 0.359 1.00 0.00 C ATOM 0 HA PRO A 33 -5.440 -8.650 -1.831 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.680 -6.619 -1.170 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.034 -7.089 -0.162 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.148 -7.567 0.268 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.458 -7.639 1.430 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.125 -9.865 0.208 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.510 -9.933 1.279 1.00 0.00 H new ATOM 531 N VAL A 34 -3.938 -7.523 -3.631 1.00 0.00 N ATOM 532 CA VAL A 34 -3.288 -7.323 -4.915 1.00 0.00 C ATOM 533 C VAL A 34 -2.712 -5.906 -4.974 1.00 0.00 C ATOM 534 O VAL A 34 -1.527 -5.725 -5.251 1.00 0.00 O ATOM 535 CB VAL A 34 -4.269 -7.617 -6.051 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.586 -7.485 -7.413 1.00 0.00 C ATOM 537 CG2 VAL A 34 -4.901 -9.000 -5.885 1.00 0.00 C ATOM 0 H VAL A 34 -4.637 -6.819 -3.392 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.457 -8.018 -5.034 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.068 -6.877 -6.004 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.306 -7.699 -8.203 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.207 -6.470 -7.533 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.758 -8.191 -7.475 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.594 -9.184 -6.706 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.120 -9.760 -5.892 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.440 -9.043 -4.938 1.00 0.00 H new ATOM 547 N LYS A 35 -3.577 -4.939 -4.709 1.00 0.00 N ATOM 548 CA LYS A 35 -3.169 -3.544 -4.728 1.00 0.00 C ATOM 549 C LYS A 35 -3.535 -2.891 -3.394 1.00 0.00 C ATOM 550 O LYS A 35 -4.578 -3.194 -2.816 1.00 0.00 O ATOM 551 CB LYS A 35 -3.761 -2.830 -5.945 1.00 0.00 C ATOM 552 CG LYS A 35 -2.999 -3.197 -7.220 1.00 0.00 C ATOM 553 CD LYS A 35 -3.801 -2.816 -8.467 1.00 0.00 C ATOM 554 CE LYS A 35 -3.933 -1.297 -8.591 1.00 0.00 C ATOM 555 NZ LYS A 35 -5.294 -0.862 -8.204 1.00 0.00 N ATOM 0 H LYS A 35 -4.559 -5.093 -4.480 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.087 -3.465 -4.835 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.811 -3.100 -6.054 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.723 -1.751 -5.792 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.036 -2.686 -7.232 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.792 -4.267 -7.229 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -3.311 -3.216 -9.355 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.792 -3.268 -8.419 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.194 -0.809 -7.956 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.724 -0.990 -9.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.367 0.172 -8.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.993 -1.314 -8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.479 -1.138 -7.219 1.00 0.00 H new ATOM 569 N ARG A 36 -2.657 -2.008 -2.943 1.00 0.00 N ATOM 570 CA ARG A 36 -2.875 -1.310 -1.688 1.00 0.00 C ATOM 571 C ARG A 36 -2.220 0.073 -1.728 1.00 0.00 C ATOM 572 O ARG A 36 -1.012 0.185 -1.935 1.00 0.00 O ATOM 573 CB ARG A 36 -2.304 -2.103 -0.510 1.00 0.00 C ATOM 574 CG ARG A 36 -2.525 -3.604 -0.702 1.00 0.00 C ATOM 575 CD ARG A 36 -1.592 -4.415 0.200 1.00 0.00 C ATOM 576 NE ARG A 36 -2.301 -4.809 1.438 1.00 0.00 N ATOM 577 CZ ARG A 36 -1.771 -5.586 2.392 1.00 0.00 C ATOM 578 NH1 ARG A 36 -0.524 -6.058 2.256 1.00 0.00 N ATOM 579 NH2 ARG A 36 -2.488 -5.892 3.482 1.00 0.00 N ATOM 0 H ARG A 36 -1.793 -1.760 -3.425 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.951 -1.202 -1.552 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.238 -1.898 -0.412 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.778 -1.777 0.416 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.562 -3.854 -0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.351 -3.870 -1.745 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.244 -5.303 -0.328 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.710 -3.825 0.448 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.253 -4.468 1.573 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.022 -5.826 1.426 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.121 -6.650 2.982 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.437 -5.533 3.585 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.084 -6.484 4.208 1.00 0.00 H new ATOM 593 N GLY A 37 -3.045 1.090 -1.528 1.00 0.00 N ATOM 594 CA GLY A 37 -2.561 2.460 -1.539 1.00 0.00 C ATOM 595 C GLY A 37 -3.526 3.388 -0.797 1.00 0.00 C ATOM 596 O GLY A 37 -4.373 2.927 -0.034 1.00 0.00 O ATOM 0 H GLY A 37 -4.046 0.993 -1.357 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.577 2.506 -1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.443 2.800 -2.568 1.00 0.00 H new ATOM 600 N CYS A 38 -3.364 4.679 -1.048 1.00 0.00 N ATOM 601 CA CYS A 38 -4.210 5.676 -0.414 1.00 0.00 C ATOM 602 C CYS A 38 -5.358 6.010 -1.369 1.00 0.00 C ATOM 603 O CYS A 38 -5.310 5.663 -2.548 1.00 0.00 O ATOM 604 CB CYS A 38 -3.416 6.922 -0.018 1.00 0.00 C ATOM 605 SG CYS A 38 -2.354 6.719 1.459 1.00 0.00 S ATOM 0 H CYS A 38 -2.660 5.057 -1.681 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.617 5.274 0.514 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.791 7.220 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.115 7.738 0.164 1.00 0.00 H new ATOM 610 N ILE A 39 -6.362 6.679 -0.823 1.00 0.00 N ATOM 611 CA ILE A 39 -7.520 7.064 -1.612 1.00 0.00 C ATOM 612 C ILE A 39 -8.312 8.136 -0.859 1.00 0.00 C ATOM 613 O ILE A 39 -8.218 8.237 0.363 1.00 0.00 O ATOM 614 CB ILE A 39 -8.350 5.833 -1.982 1.00 0.00 C ATOM 615 CG1 ILE A 39 -9.170 6.084 -3.249 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.229 5.392 -0.809 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.394 4.784 -4.024 1.00 0.00 C ATOM 0 H ILE A 39 -6.398 6.964 0.156 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.206 7.505 -2.558 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.666 5.013 -2.199 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.131 6.523 -2.983 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.655 6.805 -3.883 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.809 4.515 -1.098 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.599 5.145 0.045 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.907 6.202 -0.538 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.979 4.991 -4.920 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.431 4.360 -4.309 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.931 4.074 -3.396 1.00 0.00 H new ATOM 629 N ASP A 40 -9.073 8.908 -1.621 1.00 0.00 N ATOM 630 CA ASP A 40 -9.880 9.968 -1.041 1.00 0.00 C ATOM 631 C ASP A 40 -11.337 9.509 -0.962 1.00 0.00 C ATOM 632 O ASP A 40 -11.968 9.611 0.089 1.00 0.00 O ATOM 633 CB ASP A 40 -9.828 11.233 -1.901 1.00 0.00 C ATOM 634 CG ASP A 40 -10.620 12.421 -1.351 1.00 0.00 C ATOM 635 OD1 ASP A 40 -10.921 12.390 -0.139 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.906 13.333 -2.157 1.00 0.00 O ATOM 0 H ASP A 40 -9.148 8.821 -2.634 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.484 10.189 -0.050 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.786 11.533 -2.018 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -10.204 10.994 -2.896 1.00 0.00 H new ATOM 641 N VAL A 41 -11.829 9.013 -2.088 1.00 0.00 N ATOM 642 CA VAL A 41 -13.201 8.538 -2.159 1.00 0.00 C ATOM 643 C VAL A 41 -13.200 7.020 -2.357 1.00 0.00 C ATOM 644 O VAL A 41 -12.573 6.512 -3.285 1.00 0.00 O ATOM 645 CB VAL A 41 -13.957 9.284 -3.260 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.540 8.786 -4.646 1.00 0.00 C ATOM 647 CG2 VAL A 41 -15.469 9.163 -3.066 1.00 0.00 C ATOM 0 H VAL A 41 -11.303 8.930 -2.958 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.726 8.745 -1.226 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.694 10.340 -3.190 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.092 9.333 -5.410 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -12.471 8.948 -4.785 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -13.759 7.722 -4.731 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -15.982 9.702 -3.862 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -15.757 8.112 -3.096 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.747 9.588 -2.102 1.00 0.00 H new ATOM 657 N CYS A 42 -13.911 6.340 -1.470 1.00 0.00 N ATOM 658 CA CYS A 42 -14.000 4.891 -1.536 1.00 0.00 C ATOM 659 C CYS A 42 -14.871 4.517 -2.737 1.00 0.00 C ATOM 660 O CYS A 42 -16.054 4.853 -2.779 1.00 0.00 O ATOM 661 CB CYS A 42 -14.540 4.298 -0.233 1.00 0.00 C ATOM 662 SG CYS A 42 -14.626 2.470 -0.199 1.00 0.00 S ATOM 0 H CYS A 42 -14.431 6.765 -0.702 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.004 4.469 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.910 4.633 0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.538 4.698 -0.054 1.00 0.00 H new ATOM 667 N PRO A 43 -14.236 3.809 -3.709 1.00 0.00 N ATOM 668 CA PRO A 43 -14.940 3.387 -4.908 1.00 0.00 C ATOM 669 C PRO A 43 -15.872 2.210 -4.610 1.00 0.00 C ATOM 670 O PRO A 43 -15.793 1.606 -3.542 1.00 0.00 O ATOM 671 CB PRO A 43 -13.847 3.041 -5.905 1.00 0.00 C ATOM 672 CG PRO A 43 -12.583 2.838 -5.085 1.00 0.00 C ATOM 673 CD PRO A 43 -12.837 3.394 -3.693 1.00 0.00 C ATOM 0 HA PRO A 43 -15.593 4.163 -5.307 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.099 2.140 -6.463 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.716 3.841 -6.634 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.328 1.780 -5.033 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.739 3.347 -5.551 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.656 2.640 -2.927 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.177 4.234 -3.476 1.00 0.00 H new ATOM 681 N LYS A 44 -16.733 1.919 -5.575 1.00 0.00 N ATOM 682 CA LYS A 44 -17.678 0.826 -5.430 1.00 0.00 C ATOM 683 C LYS A 44 -16.963 -0.500 -5.699 1.00 0.00 C ATOM 684 O LYS A 44 -15.801 -0.512 -6.101 1.00 0.00 O ATOM 685 CB LYS A 44 -18.903 1.055 -6.317 1.00 0.00 C ATOM 686 CG LYS A 44 -20.154 0.426 -5.699 1.00 0.00 C ATOM 687 CD LYS A 44 -20.818 -0.547 -6.676 1.00 0.00 C ATOM 688 CE LYS A 44 -21.823 -1.447 -5.955 1.00 0.00 C ATOM 689 NZ LYS A 44 -22.951 -0.646 -5.427 1.00 0.00 N ATOM 0 H LYS A 44 -16.795 2.422 -6.460 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.057 0.783 -4.409 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.061 2.125 -6.456 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.727 0.628 -7.304 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -19.886 -0.099 -4.782 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.861 1.209 -5.423 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.324 0.011 -7.463 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -20.057 -1.160 -7.159 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -22.198 -2.206 -6.641 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -21.329 -1.973 -5.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -23.665 -1.281 -5.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -22.602 0.004 -4.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -23.380 -0.098 -6.200 1.00 0.00 H new ATOM 703 N SER A 45 -17.688 -1.584 -5.467 1.00 0.00 N ATOM 704 CA SER A 45 -17.138 -2.912 -5.681 1.00 0.00 C ATOM 705 C SER A 45 -17.769 -3.547 -6.921 1.00 0.00 C ATOM 706 O SER A 45 -18.847 -3.140 -7.351 1.00 0.00 O ATOM 707 CB SER A 45 -17.360 -3.803 -4.457 1.00 0.00 C ATOM 708 OG SER A 45 -16.488 -3.462 -3.383 1.00 0.00 O ATOM 0 H SER A 45 -18.652 -1.570 -5.133 1.00 0.00 H new ATOM 0 HA SER A 45 -16.064 -2.816 -5.838 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.395 -3.713 -4.126 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.203 -4.845 -4.734 1.00 0.00 H new ATOM 0 HG SER A 45 -16.662 -4.052 -2.620 1.00 0.00 H new ATOM 714 N SER A 46 -17.070 -4.534 -7.462 1.00 0.00 N ATOM 715 CA SER A 46 -17.549 -5.230 -8.644 1.00 0.00 C ATOM 716 C SER A 46 -17.646 -6.731 -8.365 1.00 0.00 C ATOM 717 O SER A 46 -17.335 -7.183 -7.264 1.00 0.00 O ATOM 718 CB SER A 46 -16.634 -4.971 -9.844 1.00 0.00 C ATOM 719 OG SER A 46 -15.359 -5.586 -9.685 1.00 0.00 O ATOM 0 H SER A 46 -16.176 -4.868 -7.103 1.00 0.00 H new ATOM 0 HA SER A 46 -18.540 -4.848 -8.887 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.108 -5.349 -10.750 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.505 -3.897 -9.976 1.00 0.00 H new ATOM 0 HG SER A 46 -15.113 -5.588 -8.736 1.00 0.00 H new ATOM 725 N LEU A 47 -18.077 -7.463 -9.382 1.00 0.00 N ATOM 726 CA LEU A 47 -18.219 -8.904 -9.260 1.00 0.00 C ATOM 727 C LEU A 47 -16.874 -9.571 -9.555 1.00 0.00 C ATOM 728 O LEU A 47 -16.695 -10.758 -9.288 1.00 0.00 O ATOM 729 CB LEU A 47 -19.362 -9.407 -10.145 1.00 0.00 C ATOM 730 CG LEU A 47 -20.726 -8.754 -9.913 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.747 -9.235 -10.946 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.209 -8.987 -8.480 1.00 0.00 C ATOM 0 H LEU A 47 -18.333 -7.085 -10.294 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.493 -9.175 -8.240 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.082 -9.256 -11.187 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.465 -10.482 -9.995 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.616 -7.678 -10.045 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.708 -8.756 -10.758 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.402 -8.976 -11.947 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.860 -10.316 -10.870 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.181 -8.513 -8.342 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.298 -10.058 -8.296 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.492 -8.557 -7.780 1.00 0.00 H new ATOM 744 N LEU A 48 -15.964 -8.778 -10.101 1.00 0.00 N ATOM 745 CA LEU A 48 -14.640 -9.277 -10.434 1.00 0.00 C ATOM 746 C LEU A 48 -13.670 -8.935 -9.302 1.00 0.00 C ATOM 747 O LEU A 48 -13.175 -9.827 -8.614 1.00 0.00 O ATOM 748 CB LEU A 48 -14.199 -8.752 -11.802 1.00 0.00 C ATOM 749 CG LEU A 48 -12.843 -9.251 -12.306 1.00 0.00 C ATOM 750 CD1 LEU A 48 -12.902 -10.739 -12.656 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.350 -8.405 -13.481 1.00 0.00 C ATOM 0 H LEU A 48 -16.117 -7.794 -10.321 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.654 -10.363 -10.524 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -14.959 -9.022 -12.535 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.170 -7.663 -11.759 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.117 -9.138 -11.501 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.926 -11.068 -13.012 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.177 -11.311 -11.770 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.645 -10.900 -13.437 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.385 -8.781 -13.820 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.069 -8.463 -14.298 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.244 -7.368 -13.163 1.00 0.00 H new ATOM 763 N VAL A 49 -13.429 -7.642 -9.143 1.00 0.00 N ATOM 764 CA VAL A 49 -12.527 -7.172 -8.105 1.00 0.00 C ATOM 765 C VAL A 49 -13.344 -6.581 -6.955 1.00 0.00 C ATOM 766 O VAL A 49 -14.375 -5.949 -7.181 1.00 0.00 O ATOM 767 CB VAL A 49 -11.522 -6.181 -8.695 1.00 0.00 C ATOM 768 CG1 VAL A 49 -10.691 -6.835 -9.801 1.00 0.00 C ATOM 769 CG2 VAL A 49 -12.228 -4.925 -9.210 1.00 0.00 C ATOM 0 H VAL A 49 -13.842 -6.906 -9.715 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.947 -8.001 -7.699 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.842 -5.880 -7.898 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -9.985 -6.109 -10.203 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.144 -7.684 -9.391 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.351 -7.178 -10.597 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.491 -4.237 -9.624 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -12.942 -5.201 -9.986 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.754 -4.441 -8.388 1.00 0.00 H new ATOM 779 N LYS A 50 -12.854 -6.807 -5.745 1.00 0.00 N ATOM 780 CA LYS A 50 -13.526 -6.304 -4.559 1.00 0.00 C ATOM 781 C LYS A 50 -12.657 -5.230 -3.902 1.00 0.00 C ATOM 782 O LYS A 50 -11.527 -5.502 -3.497 1.00 0.00 O ATOM 783 CB LYS A 50 -13.892 -7.457 -3.622 1.00 0.00 C ATOM 784 CG LYS A 50 -15.144 -8.187 -4.113 1.00 0.00 C ATOM 785 CD LYS A 50 -16.384 -7.730 -3.342 1.00 0.00 C ATOM 786 CE LYS A 50 -17.652 -8.358 -3.921 1.00 0.00 C ATOM 787 NZ LYS A 50 -17.652 -9.822 -3.702 1.00 0.00 N ATOM 0 H LYS A 50 -11.999 -7.332 -5.560 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.470 -5.830 -4.828 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.059 -8.158 -3.559 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.062 -7.073 -2.616 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.284 -8.000 -5.178 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.013 -9.262 -3.993 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.285 -8.004 -2.292 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.461 -6.643 -3.382 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -18.531 -7.914 -3.453 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.716 -8.144 -4.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.581 -10.212 -3.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.916 -10.261 -4.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.460 -10.023 -2.700 1.00 0.00 H new ATOM 801 N TYR A 51 -13.216 -4.032 -3.815 1.00 0.00 N ATOM 802 CA TYR A 51 -12.506 -2.916 -3.214 1.00 0.00 C ATOM 803 C TYR A 51 -13.043 -2.615 -1.814 1.00 0.00 C ATOM 804 O TYR A 51 -14.173 -2.152 -1.664 1.00 0.00 O ATOM 805 CB TYR A 51 -12.771 -1.711 -4.119 1.00 0.00 C ATOM 806 CG TYR A 51 -11.743 -1.536 -5.239 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.576 -0.840 -5.000 1.00 0.00 C ATOM 808 CD2 TYR A 51 -11.983 -2.073 -6.487 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.608 -0.674 -6.053 1.00 0.00 C ATOM 810 CE2 TYR A 51 -11.016 -1.908 -7.540 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.876 -1.216 -7.272 1.00 0.00 C ATOM 812 OH TYR A 51 -8.962 -1.060 -8.267 1.00 0.00 O ATOM 0 H TYR A 51 -14.153 -3.810 -4.151 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.444 -3.143 -3.120 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.762 -1.813 -4.562 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.786 -0.808 -3.509 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.388 -0.420 -4.023 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -12.897 -2.617 -6.674 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.690 -0.132 -5.879 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -11.192 -2.324 -8.521 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.540 -1.923 -8.462 1.00 0.00 H new ATOM 822 N VAL A 52 -12.208 -2.890 -0.823 1.00 0.00 N ATOM 823 CA VAL A 52 -12.585 -2.655 0.561 1.00 0.00 C ATOM 824 C VAL A 52 -11.724 -1.528 1.135 1.00 0.00 C ATOM 825 O VAL A 52 -10.497 -1.613 1.124 1.00 0.00 O ATOM 826 CB VAL A 52 -12.479 -3.955 1.361 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.626 -3.689 2.860 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.509 -4.979 0.882 1.00 0.00 C ATOM 0 H VAL A 52 -11.271 -3.273 -0.951 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.625 -2.335 0.624 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.487 -4.374 1.191 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.547 -4.629 3.406 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.838 -3.011 3.188 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.598 -3.237 3.056 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.412 -5.894 1.467 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.512 -4.572 1.008 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.338 -5.202 -0.171 1.00 0.00 H new ATOM 838 N CYS A 53 -12.401 -0.498 1.621 1.00 0.00 N ATOM 839 CA CYS A 53 -11.713 0.645 2.198 1.00 0.00 C ATOM 840 C CYS A 53 -11.915 0.611 3.714 1.00 0.00 C ATOM 841 O CYS A 53 -12.868 0.008 4.204 1.00 0.00 O ATOM 842 CB CYS A 53 -12.194 1.962 1.587 1.00 0.00 C ATOM 843 SG CYS A 53 -12.700 1.854 -0.168 1.00 0.00 S ATOM 0 H CYS A 53 -13.419 -0.431 1.627 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.648 0.584 1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.037 2.331 2.171 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.397 2.700 1.676 1.00 0.00 H new ATOM 848 N CYS A 54 -11.001 1.267 4.415 1.00 0.00 N ATOM 849 CA CYS A 54 -11.067 1.321 5.866 1.00 0.00 C ATOM 850 C CYS A 54 -10.493 2.663 6.324 1.00 0.00 C ATOM 851 O CYS A 54 -9.682 3.266 5.623 1.00 0.00 O ATOM 852 CB CYS A 54 -10.339 0.139 6.509 1.00 0.00 C ATOM 853 SG CYS A 54 -8.911 -0.494 5.555 1.00 0.00 S ATOM 0 H CYS A 54 -10.211 1.765 4.005 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.105 1.243 6.189 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -9.993 0.438 7.498 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.051 -0.674 6.653 1.00 0.00 H new ATOM 858 N ASN A 55 -10.935 3.090 7.497 1.00 0.00 N ATOM 859 CA ASN A 55 -10.475 4.350 8.057 1.00 0.00 C ATOM 860 C ASN A 55 -9.604 4.070 9.283 1.00 0.00 C ATOM 861 O ASN A 55 -9.749 4.725 10.314 1.00 0.00 O ATOM 862 CB ASN A 55 -11.654 5.218 8.502 1.00 0.00 C ATOM 863 CG ASN A 55 -12.582 4.443 9.439 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.336 3.302 9.796 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.660 5.124 9.818 1.00 0.00 N ATOM 0 H ASN A 55 -11.607 2.586 8.076 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.911 4.876 7.287 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.283 6.110 9.007 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.212 5.555 7.629 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -14.341 4.694 10.444 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.806 6.076 9.482 1.00 0.00 H new ATOM 872 N THR A 56 -8.719 3.096 9.130 1.00 0.00 N ATOM 873 CA THR A 56 -7.824 2.722 10.213 1.00 0.00 C ATOM 874 C THR A 56 -6.401 2.530 9.686 1.00 0.00 C ATOM 875 O THR A 56 -6.205 2.242 8.506 1.00 0.00 O ATOM 876 CB THR A 56 -8.396 1.473 10.887 1.00 0.00 C ATOM 877 OG1 THR A 56 -8.998 0.746 9.820 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.562 1.795 11.824 1.00 0.00 C ATOM 0 H THR A 56 -8.602 2.555 8.273 1.00 0.00 H new ATOM 0 HA THR A 56 -7.756 3.511 10.961 1.00 0.00 H new ATOM 0 HB THR A 56 -7.608 0.971 11.448 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.392 -0.081 10.169 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.931 0.874 12.276 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.223 2.473 12.607 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.364 2.267 11.257 1.00 0.00 H new ATOM 886 N ASP A 57 -5.443 2.698 10.586 1.00 0.00 N ATOM 887 CA ASP A 57 -4.044 2.547 10.227 1.00 0.00 C ATOM 888 C ASP A 57 -3.735 1.065 10.006 1.00 0.00 C ATOM 889 O ASP A 57 -4.365 0.199 10.611 1.00 0.00 O ATOM 890 CB ASP A 57 -3.130 3.059 11.342 1.00 0.00 C ATOM 891 CG ASP A 57 -3.284 4.545 11.673 1.00 0.00 C ATOM 892 OD1 ASP A 57 -4.216 4.861 12.445 1.00 0.00 O ATOM 893 OD2 ASP A 57 -2.467 5.331 11.148 1.00 0.00 O ATOM 0 H ASP A 57 -5.609 2.937 11.564 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.865 3.125 9.320 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.323 2.479 12.245 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.095 2.871 11.058 1.00 0.00 H new ATOM 898 N LYS A 58 -2.765 0.818 9.137 1.00 0.00 N ATOM 899 CA LYS A 58 -2.366 -0.544 8.829 1.00 0.00 C ATOM 900 C LYS A 58 -3.614 -1.417 8.686 1.00 0.00 C ATOM 901 O LYS A 58 -3.662 -2.529 9.211 1.00 0.00 O ATOM 902 CB LYS A 58 -1.371 -1.060 9.871 1.00 0.00 C ATOM 903 CG LYS A 58 -0.226 -0.066 10.075 1.00 0.00 C ATOM 904 CD LYS A 58 0.803 -0.611 11.067 1.00 0.00 C ATOM 905 CE LYS A 58 0.321 -0.435 12.508 1.00 0.00 C ATOM 906 NZ LYS A 58 1.362 -0.883 13.461 1.00 0.00 N ATOM 0 H LYS A 58 -2.244 1.539 8.637 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.840 -0.580 7.875 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.885 -1.228 10.818 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.970 -2.022 9.551 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.257 0.138 9.120 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.623 0.881 10.441 1.00 0.00 H new ATOM 0 HD2 LYS A 58 0.983 -1.667 10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.753 -0.094 10.932 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.078 0.612 12.691 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.594 -1.007 12.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.019 -0.757 14.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 1.574 -1.888 13.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 2.225 -0.320 13.322 1.00 0.00 H new ATOM 920 N CYS A 59 -4.593 -0.881 7.972 1.00 0.00 N ATOM 921 CA CYS A 59 -5.838 -1.598 7.753 1.00 0.00 C ATOM 922 C CYS A 59 -5.780 -2.251 6.371 1.00 0.00 C ATOM 923 O CYS A 59 -6.101 -3.429 6.223 1.00 0.00 O ATOM 924 CB CYS A 59 -7.053 -0.679 7.900 1.00 0.00 C ATOM 925 SG CYS A 59 -7.345 0.440 6.481 1.00 0.00 S ATOM 0 H CYS A 59 -4.549 0.041 7.538 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.955 -2.370 8.513 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.940 -1.294 8.048 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.929 -0.077 8.800 1.00 0.00 H new ATOM 930 N ASN A 60 -5.368 -1.457 5.394 1.00 0.00 N ATOM 931 CA ASN A 60 -5.263 -1.943 4.028 1.00 0.00 C ATOM 932 C ASN A 60 -3.962 -2.733 3.871 1.00 0.00 C ATOM 933 O ASN A 60 -3.027 -2.556 4.650 1.00 0.00 O ATOM 934 CB ASN A 60 -5.236 -0.783 3.031 1.00 0.00 C ATOM 935 CG ASN A 60 -3.867 -0.100 3.022 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.197 0.019 4.035 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.491 0.341 1.825 1.00 0.00 N ATOM 0 H ASN A 60 -5.103 -0.480 5.521 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.130 -2.571 3.826 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.469 -1.152 2.032 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.007 -0.057 3.291 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.593 0.812 1.714 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.101 0.208 1.018 1.00 0.00 H new TER 944 ASN A 60 HETATM 945 O HOH A 61 -6.560 -11.633 -4.102 1.00 0.00 O HETATM 948 O HOH A 62 -10.866 -18.525 0.395 1.00 0.00 O