USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 418 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 9 THR OG1 : rot 180:sc= 0.124 USER MOD Set 1.2: A 13 LYS NZ :NH3+ -117:sc= -0.767! (180deg=-6.78!) USER MOD Single : A 1 ASP N :NH3+ -132:sc= 0.754 (180deg=0.13) USER MOD Single : A 8 TYR OH : rot 165:sc= -0.0114 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 111:sc= 0.179 USER MOD Single : A 22 ASN : amide:sc= -2.22 K(o=-2.2,f=-5.7!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.00626 X(o=-0.0063,f=-0.0063) USER MOD Single : A 30 THR OG1 : rot 34:sc= 0.124 USER MOD Single : A 33 TYR OH : rot 180:sc= -0.741 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -6.16! C(o=-6.2!,f=-6!) USER MOD Single : A 42 ASN : amide:sc= -3.57 X(o=-3.6,f=-3.5) USER MOD Single : A 44 LYS NZ :NH3+ 165:sc= -0.0233 (180deg=-0.212) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 50 MET CE :methyl -125:sc= -0.0102 (180deg=-0.107) USER MOD Single : A 52 THR OG1 : rot 77:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -6.319 16.011 3.853 1.00 0.00 N ATOM 2 CA ASP A 1 -7.170 14.822 3.571 1.00 0.00 C ATOM 3 C ASP A 1 -6.351 13.680 2.965 1.00 0.00 C ATOM 4 O ASP A 1 -5.335 13.918 2.304 1.00 0.00 O ATOM 5 CB ASP A 1 -8.326 15.235 2.633 1.00 0.00 C ATOM 6 CG ASP A 1 -7.869 15.888 1.332 1.00 0.00 C ATOM 7 OD1 ASP A 1 -7.210 16.947 1.398 1.00 0.00 O ATOM 8 OD2 ASP A 1 -8.171 15.336 0.254 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.508 16.352 4.817 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.316 15.748 3.769 1.00 0.00 H new ATOM 0 H3 ASP A 1 -6.538 16.764 3.170 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.583 14.453 4.510 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -8.920 14.352 2.395 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.981 15.926 3.164 1.00 0.00 H new ATOM 15 N PHE A 2 -6.808 12.446 3.199 1.00 0.00 N ATOM 16 CA PHE A 2 -6.134 11.250 2.685 1.00 0.00 C ATOM 17 C PHE A 2 -7.122 10.318 1.964 1.00 0.00 C ATOM 18 O PHE A 2 -7.202 9.116 2.252 1.00 0.00 O ATOM 19 CB PHE A 2 -5.379 10.511 3.823 1.00 0.00 C ATOM 20 CG PHE A 2 -6.137 10.332 5.127 1.00 0.00 C ATOM 21 CD1 PHE A 2 -7.388 9.723 5.170 1.00 0.00 C ATOM 22 CD2 PHE A 2 -5.576 10.774 6.316 1.00 0.00 C ATOM 23 CE1 PHE A 2 -8.056 9.564 6.369 1.00 0.00 C ATOM 24 CE2 PHE A 2 -6.242 10.616 7.516 1.00 0.00 C ATOM 25 CZ PHE A 2 -7.483 10.011 7.543 1.00 0.00 C ATOM 0 H PHE A 2 -7.647 12.249 3.744 1.00 0.00 H new ATOM 0 HA PHE A 2 -5.396 11.569 1.949 1.00 0.00 H new ATOM 0 HB2 PHE A 2 -5.089 9.526 3.458 1.00 0.00 H new ATOM 0 HB3 PHE A 2 -4.459 11.056 4.034 1.00 0.00 H new ATOM 0 HD1 PHE A 2 -7.842 9.371 4.255 1.00 0.00 H new ATOM 0 HD2 PHE A 2 -4.606 11.248 6.304 1.00 0.00 H new ATOM 0 HE1 PHE A 2 -9.026 9.090 6.388 1.00 0.00 H new ATOM 0 HE2 PHE A 2 -5.792 10.966 8.433 1.00 0.00 H new ATOM 0 HZ PHE A 2 -8.004 9.888 8.481 1.00 0.00 H new ATOM 35 N CYS A 3 -7.871 10.893 1.018 1.00 0.00 N ATOM 36 CA CYS A 3 -8.858 10.144 0.239 1.00 0.00 C ATOM 37 C CYS A 3 -8.657 10.380 -1.262 1.00 0.00 C ATOM 38 O CYS A 3 -8.576 9.422 -2.036 1.00 0.00 O ATOM 39 CB CYS A 3 -10.276 10.542 0.669 1.00 0.00 C ATOM 40 SG CYS A 3 -11.620 9.644 -0.185 1.00 0.00 S ATOM 0 H CYS A 3 -7.811 11.881 0.773 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.721 9.080 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -10.374 10.378 1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -10.406 11.610 0.497 1.00 0.00 H new ATOM 45 N LEU A 4 -8.580 11.657 -1.657 1.00 0.00 N ATOM 46 CA LEU A 4 -8.392 12.036 -3.058 1.00 0.00 C ATOM 47 C LEU A 4 -6.929 12.411 -3.367 1.00 0.00 C ATOM 48 O LEU A 4 -6.625 12.897 -4.463 1.00 0.00 O ATOM 49 CB LEU A 4 -9.364 13.179 -3.422 1.00 0.00 C ATOM 50 CG LEU A 4 -9.340 14.443 -2.538 1.00 0.00 C ATOM 51 CD1 LEU A 4 -8.249 15.414 -2.976 1.00 0.00 C ATOM 52 CD2 LEU A 4 -10.700 15.120 -2.571 1.00 0.00 C ATOM 0 H LEU A 4 -8.646 12.449 -1.018 1.00 0.00 H new ATOM 0 HA LEU A 4 -8.620 11.171 -3.680 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.157 13.482 -4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.377 12.777 -3.406 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.114 14.138 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.263 16.292 -2.330 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.277 14.926 -2.904 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.426 15.719 -4.007 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -10.678 16.012 -1.945 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.941 15.402 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.458 14.432 -2.196 1.00 0.00 H new ATOM 64 N GLU A 5 -6.033 12.174 -2.397 1.00 0.00 N ATOM 65 CA GLU A 5 -4.607 12.478 -2.557 1.00 0.00 C ATOM 66 C GLU A 5 -3.848 11.279 -3.146 1.00 0.00 C ATOM 67 O GLU A 5 -4.147 10.134 -2.794 1.00 0.00 O ATOM 68 CB GLU A 5 -3.982 12.881 -1.210 1.00 0.00 C ATOM 69 CG GLU A 5 -4.492 14.209 -0.640 1.00 0.00 C ATOM 70 CD GLU A 5 -4.029 15.446 -1.412 1.00 0.00 C ATOM 71 OE1 GLU A 5 -3.295 15.302 -2.417 1.00 0.00 O ATOM 72 OE2 GLU A 5 -4.406 16.566 -1.005 1.00 0.00 O ATOM 0 H GLU A 5 -6.274 11.771 -1.491 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.524 13.315 -3.250 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.176 12.091 -0.484 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.901 12.944 -1.331 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -5.582 14.190 -0.627 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.162 14.297 0.395 1.00 0.00 H new ATOM 79 N PRO A 6 -2.860 11.516 -4.063 1.00 0.00 N ATOM 80 CA PRO A 6 -2.077 10.441 -4.699 1.00 0.00 C ATOM 81 C PRO A 6 -1.014 9.835 -3.765 1.00 0.00 C ATOM 82 O PRO A 6 -0.626 10.472 -2.781 1.00 0.00 O ATOM 83 CB PRO A 6 -1.394 11.132 -5.894 1.00 0.00 C ATOM 84 CG PRO A 6 -1.968 12.510 -5.957 1.00 0.00 C ATOM 85 CD PRO A 6 -2.430 12.834 -4.567 1.00 0.00 C ATOM 0 HA PRO A 6 -2.719 9.606 -4.978 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -0.313 11.166 -5.759 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.583 10.588 -6.819 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -1.221 13.228 -6.296 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -2.797 12.555 -6.663 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -1.630 13.260 -3.961 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -3.247 13.555 -4.568 1.00 0.00 H new ATOM 93 N PRO A 7 -0.527 8.587 -4.054 1.00 0.00 N ATOM 94 CA PRO A 7 0.493 7.896 -3.231 1.00 0.00 C ATOM 95 C PRO A 7 1.846 8.624 -3.188 1.00 0.00 C ATOM 96 O PRO A 7 2.234 9.279 -4.160 1.00 0.00 O ATOM 97 CB PRO A 7 0.623 6.539 -3.943 1.00 0.00 C ATOM 98 CG PRO A 7 0.241 6.819 -5.342 1.00 0.00 C ATOM 99 CD PRO A 7 -0.927 7.729 -5.197 1.00 0.00 C ATOM 0 HA PRO A 7 0.201 7.835 -2.183 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.640 6.153 -3.879 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -0.031 5.791 -3.495 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.053 7.291 -5.895 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.022 5.907 -5.878 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.101 8.313 -6.101 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.846 7.180 -4.990 1.00 0.00 H new ATOM 107 N TYR A 8 2.547 8.498 -2.056 1.00 0.00 N ATOM 108 CA TYR A 8 3.851 9.138 -1.874 1.00 0.00 C ATOM 109 C TYR A 8 4.985 8.092 -1.907 1.00 0.00 C ATOM 110 O TYR A 8 5.889 8.094 -1.061 1.00 0.00 O ATOM 111 CB TYR A 8 3.857 9.959 -0.558 1.00 0.00 C ATOM 112 CG TYR A 8 5.125 10.770 -0.297 1.00 0.00 C ATOM 113 CD1 TYR A 8 5.696 11.574 -1.285 1.00 0.00 C ATOM 114 CD2 TYR A 8 5.754 10.716 0.942 1.00 0.00 C ATOM 115 CE1 TYR A 8 6.849 12.295 -1.043 1.00 0.00 C ATOM 116 CE2 TYR A 8 6.908 11.437 1.190 1.00 0.00 C ATOM 117 CZ TYR A 8 7.450 12.223 0.195 1.00 0.00 C ATOM 118 OH TYR A 8 8.600 12.940 0.440 1.00 0.00 O ATOM 0 H TYR A 8 2.231 7.957 -1.251 1.00 0.00 H new ATOM 0 HA TYR A 8 4.030 9.826 -2.700 1.00 0.00 H new ATOM 0 HB2 TYR A 8 3.006 10.641 -0.571 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.705 9.276 0.277 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.228 11.633 -2.256 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.334 10.101 1.724 1.00 0.00 H new ATOM 0 HE1 TYR A 8 7.277 12.912 -1.820 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.383 11.385 2.159 1.00 0.00 H new ATOM 0 HH TYR A 8 8.763 12.976 1.406 1.00 0.00 H new ATOM 128 N THR A 9 4.917 7.186 -2.900 1.00 0.00 N ATOM 129 CA THR A 9 5.912 6.111 -3.076 1.00 0.00 C ATOM 130 C THR A 9 7.348 6.668 -3.151 1.00 0.00 C ATOM 131 O THR A 9 8.240 6.173 -2.457 1.00 0.00 O ATOM 132 CB THR A 9 5.581 5.287 -4.339 1.00 0.00 C ATOM 133 OG1 THR A 9 4.220 4.892 -4.331 1.00 0.00 O ATOM 134 CG2 THR A 9 6.410 4.018 -4.491 1.00 0.00 C ATOM 0 H THR A 9 4.175 7.178 -3.600 1.00 0.00 H new ATOM 0 HA THR A 9 5.862 5.461 -2.202 1.00 0.00 H new ATOM 0 HB THR A 9 5.813 5.952 -5.171 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.025 4.372 -5.139 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.116 3.498 -5.403 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.467 4.278 -4.547 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.242 3.368 -3.632 1.00 0.00 H new ATOM 142 N GLY A 10 7.545 7.705 -3.985 1.00 0.00 N ATOM 143 CA GLY A 10 8.859 8.334 -4.142 1.00 0.00 C ATOM 144 C GLY A 10 9.965 7.339 -4.517 1.00 0.00 C ATOM 145 O GLY A 10 9.673 6.324 -5.156 1.00 0.00 O ATOM 0 H GLY A 10 6.810 8.121 -4.557 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.796 9.104 -4.911 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.129 8.834 -3.212 1.00 0.00 H new ATOM 149 N PRO A 11 11.249 7.595 -4.129 1.00 0.00 N ATOM 150 CA PRO A 11 12.370 6.697 -4.434 1.00 0.00 C ATOM 151 C PRO A 11 12.576 5.594 -3.374 1.00 0.00 C ATOM 152 O PRO A 11 13.634 4.953 -3.331 1.00 0.00 O ATOM 153 CB PRO A 11 13.581 7.650 -4.466 1.00 0.00 C ATOM 154 CG PRO A 11 13.109 8.972 -3.926 1.00 0.00 C ATOM 155 CD PRO A 11 11.724 8.765 -3.373 1.00 0.00 C ATOM 0 HA PRO A 11 12.205 6.150 -5.362 1.00 0.00 H new ATOM 0 HB2 PRO A 11 14.399 7.256 -3.863 1.00 0.00 H new ATOM 0 HB3 PRO A 11 13.959 7.760 -5.482 1.00 0.00 H new ATOM 0 HG2 PRO A 11 13.783 9.331 -3.148 1.00 0.00 H new ATOM 0 HG3 PRO A 11 13.099 9.726 -4.713 1.00 0.00 H new ATOM 0 HD2 PRO A 11 11.740 8.575 -2.300 1.00 0.00 H new ATOM 0 HD3 PRO A 11 11.089 9.636 -3.533 1.00 0.00 H new ATOM 163 N CYS A 12 11.559 5.381 -2.520 1.00 0.00 N ATOM 164 CA CYS A 12 11.622 4.368 -1.456 1.00 0.00 C ATOM 165 C CYS A 12 10.284 3.646 -1.288 1.00 0.00 C ATOM 166 O CYS A 12 9.272 4.273 -0.986 1.00 0.00 O ATOM 167 CB CYS A 12 12.047 5.011 -0.128 1.00 0.00 C ATOM 168 SG CYS A 12 13.554 4.293 0.594 1.00 0.00 S ATOM 0 H CYS A 12 10.681 5.900 -2.548 1.00 0.00 H new ATOM 0 HA CYS A 12 12.368 3.628 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 12 12.206 6.078 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.231 4.913 0.588 1.00 0.00 H new ATOM 173 N LYS A 13 10.316 2.314 -1.479 1.00 0.00 N ATOM 174 CA LYS A 13 9.155 1.416 -1.359 1.00 0.00 C ATOM 175 C LYS A 13 9.628 -0.012 -1.634 1.00 0.00 C ATOM 176 O LYS A 13 9.985 -0.357 -2.766 1.00 0.00 O ATOM 177 CB LYS A 13 8.001 1.788 -2.325 1.00 0.00 C ATOM 178 CG LYS A 13 6.659 2.085 -1.639 1.00 0.00 C ATOM 179 CD LYS A 13 6.621 3.469 -0.994 1.00 0.00 C ATOM 180 CE LYS A 13 5.250 3.810 -0.423 1.00 0.00 C ATOM 181 NZ LYS A 13 4.242 4.076 -1.488 1.00 0.00 N ATOM 0 H LYS A 13 11.173 1.821 -1.728 1.00 0.00 H new ATOM 0 HA LYS A 13 8.752 1.512 -0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.298 2.662 -2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.859 0.970 -3.031 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.856 2.008 -2.372 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.469 1.328 -0.878 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.364 3.516 -0.198 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.899 4.219 -1.734 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.905 2.987 0.203 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.335 4.686 0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.912 5.060 -1.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.675 3.923 -2.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.435 3.431 -1.371 1.00 0.00 H new ATOM 195 N ALA A 14 9.677 -0.813 -0.571 1.00 0.00 N ATOM 196 CA ALA A 14 10.160 -2.201 -0.633 1.00 0.00 C ATOM 197 C ALA A 14 9.125 -3.171 -1.250 1.00 0.00 C ATOM 198 O ALA A 14 8.459 -2.814 -2.223 1.00 0.00 O ATOM 199 CB ALA A 14 10.580 -2.638 0.767 1.00 0.00 C ATOM 0 H ALA A 14 9.383 -0.522 0.362 1.00 0.00 H new ATOM 0 HA ALA A 14 11.020 -2.237 -1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.940 -3.666 0.734 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.375 -1.986 1.128 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.725 -2.574 1.440 1.00 0.00 H new ATOM 205 N ARG A 15 9.027 -4.404 -0.712 1.00 0.00 N ATOM 206 CA ARG A 15 8.106 -5.419 -1.244 1.00 0.00 C ATOM 207 C ARG A 15 6.857 -5.607 -0.358 1.00 0.00 C ATOM 208 O ARG A 15 6.447 -6.738 -0.064 1.00 0.00 O ATOM 209 CB ARG A 15 8.851 -6.763 -1.452 1.00 0.00 C ATOM 210 CG ARG A 15 9.391 -7.430 -0.178 1.00 0.00 C ATOM 211 CD ARG A 15 10.783 -6.938 0.195 1.00 0.00 C ATOM 212 NE ARG A 15 10.754 -5.992 1.315 1.00 0.00 N ATOM 213 CZ ARG A 15 11.843 -5.535 1.953 1.00 0.00 C ATOM 214 NH1 ARG A 15 13.066 -5.920 1.593 1.00 0.00 N ATOM 215 NH2 ARG A 15 11.703 -4.684 2.962 1.00 0.00 N ATOM 0 H ARG A 15 9.575 -4.717 0.089 1.00 0.00 H new ATOM 0 HA ARG A 15 7.748 -5.060 -2.209 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.174 -7.460 -1.946 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.685 -6.593 -2.133 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.707 -7.235 0.648 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.418 -8.510 -0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.410 -7.790 0.458 1.00 0.00 H new ATOM 0 HD3 ARG A 15 11.242 -6.460 -0.671 1.00 0.00 H new ATOM 0 HE ARG A 15 9.843 -5.658 1.631 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.188 -6.574 0.820 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.881 -5.561 2.091 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.772 -4.381 3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.526 -4.333 3.451 1.00 0.00 H new ATOM 229 N ILE A 16 6.251 -4.494 0.054 1.00 0.00 N ATOM 230 CA ILE A 16 5.050 -4.536 0.897 1.00 0.00 C ATOM 231 C ILE A 16 3.954 -3.651 0.281 1.00 0.00 C ATOM 232 O ILE A 16 3.872 -2.455 0.565 1.00 0.00 O ATOM 233 CB ILE A 16 5.369 -4.105 2.369 1.00 0.00 C ATOM 234 CG1 ILE A 16 6.524 -4.957 2.944 1.00 0.00 C ATOM 235 CG2 ILE A 16 4.126 -4.240 3.261 1.00 0.00 C ATOM 236 CD1 ILE A 16 7.319 -4.273 4.043 1.00 0.00 C ATOM 0 H ILE A 16 6.568 -3.553 -0.180 1.00 0.00 H new ATOM 0 HA ILE A 16 4.689 -5.564 0.938 1.00 0.00 H new ATOM 0 HB ILE A 16 5.673 -3.058 2.354 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.113 -5.888 3.335 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.202 -5.223 2.133 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.373 -3.935 4.278 1.00 0.00 H new ATOM 0 HG22 ILE A 16 3.330 -3.604 2.874 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.792 -5.277 3.265 1.00 0.00 H new ATOM 0 HD11 ILE A 16 8.109 -4.940 4.390 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.763 -3.356 3.655 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.657 -4.032 4.875 1.00 0.00 H new ATOM 248 N ILE A 17 3.120 -4.262 -0.574 1.00 0.00 N ATOM 249 CA ILE A 17 2.020 -3.562 -1.266 1.00 0.00 C ATOM 250 C ILE A 17 0.848 -3.327 -0.312 1.00 0.00 C ATOM 251 O ILE A 17 0.566 -4.132 0.581 1.00 0.00 O ATOM 252 CB ILE A 17 1.533 -4.345 -2.540 1.00 0.00 C ATOM 253 CG1 ILE A 17 2.708 -4.720 -3.464 1.00 0.00 C ATOM 254 CG2 ILE A 17 0.512 -3.539 -3.344 1.00 0.00 C ATOM 255 CD1 ILE A 17 3.397 -6.024 -3.101 1.00 0.00 C ATOM 0 H ILE A 17 3.186 -5.253 -0.807 1.00 0.00 H new ATOM 0 HA ILE A 17 2.409 -2.600 -1.598 1.00 0.00 H new ATOM 0 HB ILE A 17 1.061 -5.256 -2.172 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.342 -4.789 -4.488 1.00 0.00 H new ATOM 0 HG13 ILE A 17 3.443 -3.916 -3.442 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.200 -4.114 -4.216 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -0.356 -3.326 -2.720 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.963 -2.602 -3.670 1.00 0.00 H new ATOM 0 HD11 ILE A 17 4.211 -6.212 -3.801 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.797 -5.955 -2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.678 -6.842 -3.152 1.00 0.00 H new ATOM 267 N ARG A 18 0.213 -2.182 -0.522 1.00 0.00 N ATOM 268 CA ARG A 18 -0.908 -1.714 0.273 1.00 0.00 C ATOM 269 C ARG A 18 -2.032 -1.192 -0.645 1.00 0.00 C ATOM 270 O ARG A 18 -2.074 -1.546 -1.825 1.00 0.00 O ATOM 271 CB ARG A 18 -0.378 -0.617 1.197 1.00 0.00 C ATOM 272 CG ARG A 18 -0.704 -0.845 2.662 1.00 0.00 C ATOM 273 CD ARG A 18 -0.208 0.300 3.531 1.00 0.00 C ATOM 274 NE ARG A 18 -0.525 0.090 4.948 1.00 0.00 N ATOM 275 CZ ARG A 18 -0.220 0.946 5.934 1.00 0.00 C ATOM 276 NH1 ARG A 18 0.410 2.091 5.682 1.00 0.00 N ATOM 277 NH2 ARG A 18 -0.553 0.651 7.183 1.00 0.00 N ATOM 0 H ARG A 18 0.472 -1.538 -1.270 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.337 -2.522 0.866 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.704 -0.547 1.081 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.795 0.341 0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.782 -0.954 2.783 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.250 -1.778 2.995 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.870 0.405 3.412 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.658 1.233 3.193 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.013 -0.769 5.201 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.670 2.330 4.725 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.633 2.729 6.446 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.038 -0.222 7.389 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.324 1.297 7.938 1.00 0.00 H new ATOM 291 N TYR A 19 -2.944 -0.369 -0.099 1.00 0.00 N ATOM 292 CA TYR A 19 -4.070 0.181 -0.867 1.00 0.00 C ATOM 293 C TYR A 19 -4.233 1.686 -0.649 1.00 0.00 C ATOM 294 O TYR A 19 -3.992 2.194 0.454 1.00 0.00 O ATOM 295 CB TYR A 19 -5.390 -0.495 -0.461 1.00 0.00 C ATOM 296 CG TYR A 19 -5.524 -1.964 -0.821 1.00 0.00 C ATOM 297 CD1 TYR A 19 -4.695 -2.930 -0.261 1.00 0.00 C ATOM 298 CD2 TYR A 19 -6.513 -2.384 -1.700 1.00 0.00 C ATOM 299 CE1 TYR A 19 -4.842 -4.268 -0.573 1.00 0.00 C ATOM 300 CE2 TYR A 19 -6.671 -3.721 -2.013 1.00 0.00 C ATOM 301 CZ TYR A 19 -5.833 -4.658 -1.447 1.00 0.00 C ATOM 302 OH TYR A 19 -5.987 -5.990 -1.757 1.00 0.00 O ATOM 0 H TYR A 19 -2.921 -0.070 0.876 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.845 -0.011 -1.916 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.511 -0.393 0.618 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.212 0.049 -0.926 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.922 -2.629 0.431 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -7.171 -1.653 -2.147 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.184 -5.004 -0.134 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.447 -4.030 -2.698 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.731 -6.096 -2.386 1.00 0.00 H new ATOM 312 N PHE A 20 -4.692 2.383 -1.704 1.00 0.00 N ATOM 313 CA PHE A 20 -4.955 3.826 -1.654 1.00 0.00 C ATOM 314 C PHE A 20 -6.174 4.131 -2.536 1.00 0.00 C ATOM 315 O PHE A 20 -6.336 3.518 -3.602 1.00 0.00 O ATOM 316 CB PHE A 20 -3.715 4.646 -2.092 1.00 0.00 C ATOM 317 CG PHE A 20 -3.576 4.869 -3.578 1.00 0.00 C ATOM 318 CD1 PHE A 20 -2.990 3.915 -4.393 1.00 0.00 C ATOM 319 CD2 PHE A 20 -4.041 6.042 -4.150 1.00 0.00 C ATOM 320 CE1 PHE A 20 -2.878 4.126 -5.754 1.00 0.00 C ATOM 321 CE2 PHE A 20 -3.926 6.261 -5.504 1.00 0.00 C ATOM 322 CZ PHE A 20 -3.347 5.303 -6.308 1.00 0.00 C ATOM 0 H PHE A 20 -4.889 1.960 -2.611 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.169 4.121 -0.627 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.750 5.617 -1.598 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -2.820 4.138 -1.733 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.617 2.998 -3.961 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -4.500 6.794 -3.525 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.425 3.374 -6.383 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.289 7.182 -5.936 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.260 5.472 -7.371 1.00 0.00 H new ATOM 332 N TYR A 21 -7.027 5.063 -2.091 1.00 0.00 N ATOM 333 CA TYR A 21 -8.237 5.425 -2.841 1.00 0.00 C ATOM 334 C TYR A 21 -7.950 6.474 -3.926 1.00 0.00 C ATOM 335 O TYR A 21 -7.507 7.588 -3.628 1.00 0.00 O ATOM 336 CB TYR A 21 -9.326 5.961 -1.891 1.00 0.00 C ATOM 337 CG TYR A 21 -10.723 5.995 -2.500 1.00 0.00 C ATOM 338 CD1 TYR A 21 -11.091 7.002 -3.387 1.00 0.00 C ATOM 339 CD2 TYR A 21 -11.673 5.037 -2.170 1.00 0.00 C ATOM 340 CE1 TYR A 21 -12.358 7.052 -3.930 1.00 0.00 C ATOM 341 CE2 TYR A 21 -12.944 5.078 -2.713 1.00 0.00 C ATOM 342 CZ TYR A 21 -13.282 6.086 -3.592 1.00 0.00 C ATOM 343 OH TYR A 21 -14.548 6.130 -4.130 1.00 0.00 O ATOM 0 H TYR A 21 -6.903 5.578 -1.219 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.589 4.516 -3.329 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -9.347 5.342 -0.994 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -9.054 6.968 -1.576 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -10.370 7.760 -3.656 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -11.415 4.248 -1.479 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -12.625 7.843 -4.616 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -13.670 4.323 -2.450 1.00 0.00 H new ATOM 0 HH TYR A 21 -14.664 5.385 -4.756 1.00 0.00 H new ATOM 353 N ASN A 22 -8.241 6.104 -5.181 1.00 0.00 N ATOM 354 CA ASN A 22 -8.062 6.990 -6.318 1.00 0.00 C ATOM 355 C ASN A 22 -9.404 7.647 -6.639 1.00 0.00 C ATOM 356 O ASN A 22 -10.253 7.045 -7.312 1.00 0.00 O ATOM 357 CB ASN A 22 -7.582 6.237 -7.567 1.00 0.00 C ATOM 358 CG ASN A 22 -6.525 5.169 -7.330 1.00 0.00 C ATOM 359 OD1 ASN A 22 -6.607 4.379 -6.388 1.00 0.00 O ATOM 360 ND2 ASN A 22 -5.547 5.117 -8.225 1.00 0.00 N ATOM 0 H ASN A 22 -8.605 5.183 -5.426 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.304 7.728 -6.053 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.445 5.769 -8.040 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.185 6.963 -8.276 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.823 4.402 -8.149 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.519 5.792 -8.989 1.00 0.00 H new ATOM 367 N ALA A 23 -9.617 8.863 -6.117 1.00 0.00 N ATOM 368 CA ALA A 23 -10.878 9.604 -6.307 1.00 0.00 C ATOM 369 C ALA A 23 -11.331 9.708 -7.778 1.00 0.00 C ATOM 370 O ALA A 23 -12.486 10.059 -8.039 1.00 0.00 O ATOM 371 CB ALA A 23 -10.760 10.993 -5.700 1.00 0.00 C ATOM 0 H ALA A 23 -8.927 9.360 -5.554 1.00 0.00 H new ATOM 0 HA ALA A 23 -11.648 9.027 -5.794 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.695 11.534 -5.844 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -10.551 10.908 -4.634 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.949 11.535 -6.186 1.00 0.00 H new ATOM 377 N LYS A 24 -10.432 9.397 -8.729 1.00 0.00 N ATOM 378 CA LYS A 24 -10.765 9.455 -10.157 1.00 0.00 C ATOM 379 C LYS A 24 -11.177 8.079 -10.686 1.00 0.00 C ATOM 380 O LYS A 24 -11.930 7.984 -11.659 1.00 0.00 O ATOM 381 CB LYS A 24 -9.573 9.990 -10.971 1.00 0.00 C ATOM 382 CG LYS A 24 -9.211 11.452 -10.699 1.00 0.00 C ATOM 383 CD LYS A 24 -10.193 12.423 -11.348 1.00 0.00 C ATOM 384 CE LYS A 24 -9.817 13.869 -11.064 1.00 0.00 C ATOM 385 NZ LYS A 24 -10.769 14.824 -11.693 1.00 0.00 N ATOM 0 H LYS A 24 -9.475 9.105 -8.532 1.00 0.00 H new ATOM 0 HA LYS A 24 -11.609 10.136 -10.271 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.701 9.370 -10.762 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.797 9.878 -12.032 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.191 11.625 -9.623 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.207 11.651 -11.073 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.213 12.256 -12.425 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.199 12.228 -10.976 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.796 14.034 -9.987 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.811 14.062 -11.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -10.478 15.798 -11.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.770 14.685 -12.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.725 14.657 -11.320 1.00 0.00 H new ATOM 399 N ALA A 25 -10.671 7.021 -10.035 1.00 0.00 N ATOM 400 CA ALA A 25 -10.969 5.639 -10.420 1.00 0.00 C ATOM 401 C ALA A 25 -12.274 5.145 -9.790 1.00 0.00 C ATOM 402 O ALA A 25 -13.097 4.528 -10.472 1.00 0.00 O ATOM 403 CB ALA A 25 -9.812 4.725 -10.040 1.00 0.00 C ATOM 0 H ALA A 25 -10.048 7.101 -9.232 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.099 5.615 -11.502 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.046 3.701 -10.332 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.907 5.051 -10.554 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -9.653 4.768 -8.963 1.00 0.00 H new ATOM 409 N GLY A 26 -12.459 5.425 -8.490 1.00 0.00 N ATOM 410 CA GLY A 26 -13.668 5.007 -7.791 1.00 0.00 C ATOM 411 C GLY A 26 -13.418 3.947 -6.726 1.00 0.00 C ATOM 412 O GLY A 26 -14.330 3.615 -5.963 1.00 0.00 O ATOM 0 H GLY A 26 -11.790 5.934 -7.913 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -14.128 5.878 -7.324 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -14.383 4.620 -8.517 1.00 0.00 H new ATOM 416 N LEU A 27 -12.188 3.411 -6.678 1.00 0.00 N ATOM 417 CA LEU A 27 -11.823 2.375 -5.704 1.00 0.00 C ATOM 418 C LEU A 27 -10.394 2.572 -5.173 1.00 0.00 C ATOM 419 O LEU A 27 -9.664 3.460 -5.633 1.00 0.00 O ATOM 420 CB LEU A 27 -12.011 0.937 -6.303 1.00 0.00 C ATOM 421 CG LEU A 27 -11.424 0.598 -7.712 1.00 0.00 C ATOM 422 CD1 LEU A 27 -12.096 1.393 -8.828 1.00 0.00 C ATOM 423 CD2 LEU A 27 -9.906 0.773 -7.773 1.00 0.00 C ATOM 0 H LEU A 27 -11.429 3.680 -7.305 1.00 0.00 H new ATOM 0 HA LEU A 27 -12.502 2.475 -4.857 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -11.581 0.231 -5.593 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -13.082 0.738 -6.341 1.00 0.00 H new ATOM 0 HG LEU A 27 -11.643 -0.458 -7.873 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -11.653 1.121 -9.786 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -13.162 1.167 -8.844 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.954 2.459 -8.652 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -9.551 0.524 -8.773 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.649 1.807 -7.543 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.434 0.112 -7.046 1.00 0.00 H new ATOM 435 N CYS A 28 -10.006 1.727 -4.202 1.00 0.00 N ATOM 436 CA CYS A 28 -8.674 1.775 -3.597 1.00 0.00 C ATOM 437 C CYS A 28 -7.728 0.794 -4.296 1.00 0.00 C ATOM 438 O CYS A 28 -7.813 -0.424 -4.089 1.00 0.00 O ATOM 439 CB CYS A 28 -8.758 1.467 -2.098 1.00 0.00 C ATOM 440 SG CYS A 28 -9.585 2.759 -1.119 1.00 0.00 S ATOM 0 H CYS A 28 -10.607 0.997 -3.820 1.00 0.00 H new ATOM 0 HA CYS A 28 -8.274 2.781 -3.722 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -9.290 0.526 -1.961 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.749 1.322 -1.711 1.00 0.00 H new ATOM 445 N GLN A 29 -6.852 1.334 -5.157 1.00 0.00 N ATOM 446 CA GLN A 29 -5.903 0.523 -5.934 1.00 0.00 C ATOM 447 C GLN A 29 -4.687 0.116 -5.094 1.00 0.00 C ATOM 448 O GLN A 29 -4.286 0.838 -4.174 1.00 0.00 O ATOM 449 CB GLN A 29 -5.457 1.306 -7.185 1.00 0.00 C ATOM 450 CG GLN A 29 -4.796 0.462 -8.281 1.00 0.00 C ATOM 451 CD GLN A 29 -5.769 -0.458 -9.005 1.00 0.00 C ATOM 452 OE1 GLN A 29 -6.725 -0.001 -9.634 1.00 0.00 O ATOM 453 NE2 GLN A 29 -5.529 -1.761 -8.917 1.00 0.00 N ATOM 0 H GLN A 29 -6.782 2.336 -5.333 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.408 -0.393 -6.240 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.327 1.807 -7.610 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.759 2.084 -6.877 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.327 1.126 -9.007 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -4.002 -0.138 -7.838 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.726 -2.097 -8.386 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -6.148 -2.426 -9.381 1.00 0.00 H new ATOM 462 N THR A 30 -4.139 -1.070 -5.406 1.00 0.00 N ATOM 463 CA THR A 30 -2.995 -1.635 -4.678 1.00 0.00 C ATOM 464 C THR A 30 -1.657 -1.010 -5.083 1.00 0.00 C ATOM 465 O THR A 30 -1.253 -1.046 -6.250 1.00 0.00 O ATOM 466 CB THR A 30 -2.925 -3.154 -4.882 1.00 0.00 C ATOM 467 OG1 THR A 30 -2.918 -3.479 -6.262 1.00 0.00 O ATOM 468 CG2 THR A 30 -4.066 -3.914 -4.238 1.00 0.00 C ATOM 0 H THR A 30 -4.476 -1.660 -6.167 1.00 0.00 H new ATOM 0 HA THR A 30 -3.161 -1.403 -3.626 1.00 0.00 H new ATOM 0 HB THR A 30 -1.997 -3.457 -4.397 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.439 -2.783 -6.759 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.945 -4.981 -4.427 1.00 0.00 H new ATOM 0 HG22 THR A 30 -4.063 -3.733 -3.163 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.012 -3.576 -4.660 1.00 0.00 H new ATOM 476 N PHE A 31 -0.987 -0.451 -4.074 1.00 0.00 N ATOM 477 CA PHE A 31 0.321 0.191 -4.220 1.00 0.00 C ATOM 478 C PHE A 31 1.189 -0.206 -3.016 1.00 0.00 C ATOM 479 O PHE A 31 0.646 -0.527 -1.969 1.00 0.00 O ATOM 480 CB PHE A 31 0.139 1.718 -4.296 1.00 0.00 C ATOM 481 CG PHE A 31 0.059 2.396 -2.954 1.00 0.00 C ATOM 482 CD1 PHE A 31 -1.073 2.295 -2.151 1.00 0.00 C ATOM 483 CD2 PHE A 31 1.138 3.120 -2.497 1.00 0.00 C ATOM 484 CE1 PHE A 31 -1.110 2.911 -0.916 1.00 0.00 C ATOM 485 CE2 PHE A 31 1.106 3.737 -1.268 1.00 0.00 C ATOM 486 CZ PHE A 31 -0.020 3.634 -0.475 1.00 0.00 C ATOM 0 H PHE A 31 -1.343 -0.431 -3.118 1.00 0.00 H new ATOM 0 HA PHE A 31 0.812 -0.133 -5.137 1.00 0.00 H new ATOM 0 HB2 PHE A 31 0.970 2.145 -4.857 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -0.770 1.937 -4.856 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -1.927 1.732 -2.496 1.00 0.00 H new ATOM 0 HD2 PHE A 31 2.022 3.204 -3.112 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -1.990 2.827 -0.296 1.00 0.00 H new ATOM 0 HE2 PHE A 31 1.960 4.301 -0.924 1.00 0.00 H new ATOM 0 HZ PHE A 31 -0.048 4.119 0.490 1.00 0.00 H new ATOM 496 N VAL A 32 2.518 -0.203 -3.159 1.00 0.00 N ATOM 497 CA VAL A 32 3.444 -0.606 -2.083 1.00 0.00 C ATOM 498 C VAL A 32 3.608 0.488 -1.008 1.00 0.00 C ATOM 499 O VAL A 32 3.271 1.646 -1.229 1.00 0.00 O ATOM 500 CB VAL A 32 4.847 -0.951 -2.699 1.00 0.00 C ATOM 501 CG1 VAL A 32 5.778 -1.624 -1.693 1.00 0.00 C ATOM 502 CG2 VAL A 32 4.709 -1.840 -3.934 1.00 0.00 C ATOM 0 H VAL A 32 2.987 0.077 -4.020 1.00 0.00 H new ATOM 0 HA VAL A 32 3.017 -1.482 -1.595 1.00 0.00 H new ATOM 0 HB VAL A 32 5.291 0.002 -2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.734 -1.841 -2.170 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.939 -0.959 -0.845 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.327 -2.553 -1.345 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.698 -2.060 -4.336 1.00 0.00 H new ATOM 0 HG22 VAL A 32 4.214 -2.771 -3.659 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.117 -1.324 -4.690 1.00 0.00 H new ATOM 512 N TYR A 33 4.147 0.074 0.146 1.00 0.00 N ATOM 513 CA TYR A 33 4.404 0.953 1.283 1.00 0.00 C ATOM 514 C TYR A 33 5.911 0.987 1.560 1.00 0.00 C ATOM 515 O TYR A 33 6.605 -0.014 1.351 1.00 0.00 O ATOM 516 CB TYR A 33 3.634 0.448 2.520 1.00 0.00 C ATOM 517 CG TYR A 33 3.672 1.369 3.732 1.00 0.00 C ATOM 518 CD1 TYR A 33 3.063 2.621 3.713 1.00 0.00 C ATOM 519 CD2 TYR A 33 4.321 0.977 4.898 1.00 0.00 C ATOM 520 CE1 TYR A 33 3.100 3.451 4.816 1.00 0.00 C ATOM 521 CE2 TYR A 33 4.360 1.803 6.006 1.00 0.00 C ATOM 522 CZ TYR A 33 3.749 3.038 5.959 1.00 0.00 C ATOM 523 OH TYR A 33 3.785 3.860 7.062 1.00 0.00 O ATOM 0 H TYR A 33 4.419 -0.895 0.314 1.00 0.00 H new ATOM 0 HA TYR A 33 4.061 1.963 1.056 1.00 0.00 H new ATOM 0 HB2 TYR A 33 2.593 0.288 2.239 1.00 0.00 H new ATOM 0 HB3 TYR A 33 4.039 -0.522 2.809 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.553 2.949 2.820 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.803 0.011 4.939 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.623 4.419 4.783 1.00 0.00 H new ATOM 0 HE2 TYR A 33 4.867 1.482 6.904 1.00 0.00 H new ATOM 0 HH TYR A 33 4.281 3.418 7.783 1.00 0.00 H new ATOM 533 N GLY A 34 6.407 2.140 2.017 1.00 0.00 N ATOM 534 CA GLY A 34 7.826 2.285 2.300 1.00 0.00 C ATOM 535 C GLY A 34 8.115 2.615 3.750 1.00 0.00 C ATOM 536 O GLY A 34 7.296 3.247 4.424 1.00 0.00 O ATOM 0 H GLY A 34 5.849 2.975 2.195 1.00 0.00 H new ATOM 0 HA2 GLY A 34 8.339 1.360 2.035 1.00 0.00 H new ATOM 0 HA3 GLY A 34 8.238 3.070 1.666 1.00 0.00 H new ATOM 540 N GLY A 35 9.295 2.189 4.217 1.00 0.00 N ATOM 541 CA GLY A 35 9.712 2.445 5.591 1.00 0.00 C ATOM 542 C GLY A 35 10.582 3.688 5.720 1.00 0.00 C ATOM 543 O GLY A 35 10.779 4.198 6.827 1.00 0.00 O ATOM 0 H GLY A 35 9.973 1.667 3.661 1.00 0.00 H new ATOM 0 HA2 GLY A 35 8.828 2.558 6.219 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.261 1.582 5.966 1.00 0.00 H new ATOM 547 N CYS A 36 11.093 4.174 4.579 1.00 0.00 N ATOM 548 CA CYS A 36 11.945 5.369 4.537 1.00 0.00 C ATOM 549 C CYS A 36 11.117 6.650 4.403 1.00 0.00 C ATOM 550 O CYS A 36 11.483 7.687 4.967 1.00 0.00 O ATOM 551 CB CYS A 36 12.968 5.280 3.393 1.00 0.00 C ATOM 552 SG CYS A 36 12.944 3.723 2.443 1.00 0.00 S ATOM 0 H CYS A 36 10.928 3.752 3.665 1.00 0.00 H new ATOM 0 HA CYS A 36 12.482 5.411 5.484 1.00 0.00 H new ATOM 0 HB2 CYS A 36 12.793 6.108 2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 36 13.966 5.417 3.809 1.00 0.00 H new ATOM 557 N ARG A 37 10.002 6.570 3.665 1.00 0.00 N ATOM 558 CA ARG A 37 9.116 7.722 3.467 1.00 0.00 C ATOM 559 C ARG A 37 7.939 7.669 4.452 1.00 0.00 C ATOM 560 O ARG A 37 7.903 8.445 5.408 1.00 0.00 O ATOM 561 CB ARG A 37 8.615 7.787 2.007 1.00 0.00 C ATOM 562 CG ARG A 37 9.701 8.072 0.967 1.00 0.00 C ATOM 563 CD ARG A 37 10.137 9.534 0.969 1.00 0.00 C ATOM 564 NE ARG A 37 11.179 9.799 -0.031 1.00 0.00 N ATOM 565 CZ ARG A 37 11.743 10.995 -0.247 1.00 0.00 C ATOM 566 NH1 ARG A 37 11.383 12.066 0.458 1.00 0.00 N ATOM 567 NH2 ARG A 37 12.678 11.119 -1.180 1.00 0.00 N ATOM 0 H ARG A 37 9.693 5.719 3.196 1.00 0.00 H new ATOM 0 HA ARG A 37 9.685 8.631 3.664 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.135 6.840 1.760 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.850 8.560 1.934 1.00 0.00 H new ATOM 0 HG2 ARG A 37 10.565 7.437 1.164 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.331 7.807 -0.023 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.274 10.170 0.771 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.508 9.800 1.959 1.00 0.00 H new ATOM 0 HE ARG A 37 11.496 9.016 -0.603 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.665 11.985 1.178 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.825 12.967 0.278 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.963 10.307 -1.727 1.00 0.00 H new ATOM 0 HH22 ARG A 37 13.112 12.026 -1.350 1.00 0.00 H new ATOM 581 N ALA A 38 6.994 6.724 4.215 1.00 0.00 N ATOM 582 CA ALA A 38 5.793 6.500 5.063 1.00 0.00 C ATOM 583 C ALA A 38 5.031 7.788 5.416 1.00 0.00 C ATOM 584 O ALA A 38 5.567 8.679 6.082 1.00 0.00 O ATOM 585 CB ALA A 38 6.165 5.739 6.335 1.00 0.00 C ATOM 0 H ALA A 38 7.045 6.088 3.420 1.00 0.00 H new ATOM 0 HA ALA A 38 5.112 5.899 4.460 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.272 5.585 6.941 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.593 4.773 6.069 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.895 6.315 6.903 1.00 0.00 H new ATOM 591 N LYS A 39 3.771 7.864 4.972 1.00 0.00 N ATOM 592 CA LYS A 39 2.924 9.027 5.246 1.00 0.00 C ATOM 593 C LYS A 39 1.549 8.602 5.764 1.00 0.00 C ATOM 594 O LYS A 39 1.318 7.426 6.070 1.00 0.00 O ATOM 595 CB LYS A 39 2.761 9.891 3.983 1.00 0.00 C ATOM 596 CG LYS A 39 3.293 11.317 4.116 1.00 0.00 C ATOM 597 CD LYS A 39 2.362 12.210 4.929 1.00 0.00 C ATOM 598 CE LYS A 39 2.909 13.623 5.047 1.00 0.00 C ATOM 599 NZ LYS A 39 2.007 14.504 5.841 1.00 0.00 N ATOM 0 H LYS A 39 3.317 7.134 4.422 1.00 0.00 H new ATOM 0 HA LYS A 39 3.417 9.617 6.019 1.00 0.00 H new ATOM 0 HB2 LYS A 39 3.274 9.402 3.155 1.00 0.00 H new ATOM 0 HB3 LYS A 39 1.704 9.934 3.722 1.00 0.00 H new ATOM 0 HG2 LYS A 39 4.275 11.293 4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 39 3.428 11.746 3.123 1.00 0.00 H new ATOM 0 HD2 LYS A 39 1.379 12.237 4.458 1.00 0.00 H new ATOM 0 HD3 LYS A 39 2.227 11.787 5.924 1.00 0.00 H new ATOM 0 HE2 LYS A 39 3.893 13.593 5.516 1.00 0.00 H new ATOM 0 HE3 LYS A 39 3.043 14.045 4.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 2.416 15.459 5.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 1.076 14.553 5.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.899 14.116 6.800 1.00 0.00 H new ATOM 613 N ARG A 40 0.664 9.594 5.904 1.00 0.00 N ATOM 614 CA ARG A 40 -0.691 9.386 6.444 1.00 0.00 C ATOM 615 C ARG A 40 -1.628 8.720 5.432 1.00 0.00 C ATOM 616 O ARG A 40 -2.326 7.766 5.787 1.00 0.00 O ATOM 617 CB ARG A 40 -1.302 10.714 6.921 1.00 0.00 C ATOM 618 CG ARG A 40 -0.564 11.355 8.093 1.00 0.00 C ATOM 619 CD ARG A 40 -1.211 12.667 8.526 1.00 0.00 C ATOM 620 NE ARG A 40 -1.066 13.725 7.515 1.00 0.00 N ATOM 621 CZ ARG A 40 -1.542 14.973 7.642 1.00 0.00 C ATOM 622 NH1 ARG A 40 -2.202 15.351 8.736 1.00 0.00 N ATOM 623 NH2 ARG A 40 -1.353 15.848 6.664 1.00 0.00 N ATOM 0 H ARG A 40 0.862 10.561 5.648 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.585 8.711 7.293 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.316 11.416 6.087 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -2.339 10.542 7.209 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -0.549 10.663 8.935 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.473 11.537 7.812 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -2.270 12.499 8.723 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -0.762 12.999 9.462 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.568 13.493 6.656 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.353 14.687 9.495 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -2.556 16.304 8.814 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.849 15.571 5.822 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.712 16.798 6.754 1.00 0.00 H new ATOM 637 N ASN A 41 -1.657 9.222 4.184 1.00 0.00 N ATOM 638 CA ASN A 41 -2.530 8.662 3.139 1.00 0.00 C ATOM 639 C ASN A 41 -2.056 7.266 2.691 1.00 0.00 C ATOM 640 O ASN A 41 -1.479 7.101 1.607 1.00 0.00 O ATOM 641 CB ASN A 41 -2.614 9.641 1.940 1.00 0.00 C ATOM 642 CG ASN A 41 -3.623 9.239 0.850 1.00 0.00 C ATOM 643 OD1 ASN A 41 -4.026 10.075 0.041 1.00 0.00 O ATOM 644 ND2 ASN A 41 -4.003 7.960 0.794 1.00 0.00 N ATOM 0 H ASN A 41 -1.088 10.011 3.877 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.529 8.537 3.557 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.879 10.630 2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -1.626 9.725 1.488 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -4.646 7.650 0.065 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.650 7.293 1.480 1.00 0.00 H new ATOM 651 N ASN A 42 -2.337 6.262 3.530 1.00 0.00 N ATOM 652 CA ASN A 42 -1.989 4.867 3.244 1.00 0.00 C ATOM 653 C ASN A 42 -2.923 3.932 3.993 1.00 0.00 C ATOM 654 O ASN A 42 -3.110 4.071 5.207 1.00 0.00 O ATOM 655 CB ASN A 42 -0.556 4.501 3.641 1.00 0.00 C ATOM 656 CG ASN A 42 0.525 5.299 2.929 1.00 0.00 C ATOM 657 OD1 ASN A 42 0.661 6.507 3.127 1.00 0.00 O ATOM 658 ND2 ASN A 42 1.312 4.623 2.102 1.00 0.00 N ATOM 0 H ASN A 42 -2.811 6.394 4.424 1.00 0.00 H new ATOM 0 HA ASN A 42 -2.084 4.756 2.164 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -0.444 4.642 4.716 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -0.398 3.441 3.441 1.00 0.00 H new ATOM 0 HD21 ASN A 42 2.061 5.104 1.604 1.00 0.00 H new ATOM 0 HD22 ASN A 42 1.168 3.623 1.964 1.00 0.00 H new ATOM 665 N PHE A 43 -3.514 2.988 3.263 1.00 0.00 N ATOM 666 CA PHE A 43 -4.439 2.025 3.850 1.00 0.00 C ATOM 667 C PHE A 43 -4.074 0.602 3.454 1.00 0.00 C ATOM 668 O PHE A 43 -3.772 0.340 2.292 1.00 0.00 O ATOM 669 CB PHE A 43 -5.857 2.349 3.397 1.00 0.00 C ATOM 670 CG PHE A 43 -6.452 3.567 4.054 1.00 0.00 C ATOM 671 CD1 PHE A 43 -6.117 4.845 3.627 1.00 0.00 C ATOM 672 CD2 PHE A 43 -7.345 3.432 5.104 1.00 0.00 C ATOM 673 CE1 PHE A 43 -6.662 5.960 4.234 1.00 0.00 C ATOM 674 CE2 PHE A 43 -7.893 4.543 5.714 1.00 0.00 C ATOM 675 CZ PHE A 43 -7.552 5.808 5.278 1.00 0.00 C ATOM 0 H PHE A 43 -3.367 2.871 2.261 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.375 2.096 4.936 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.857 2.496 2.317 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.497 1.491 3.602 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -5.422 4.969 2.810 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -7.616 2.445 5.450 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -6.392 6.948 3.892 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -8.588 4.423 6.532 1.00 0.00 H new ATOM 0 HZ PHE A 43 -7.981 6.678 5.753 1.00 0.00 H new ATOM 685 N LYS A 44 -4.092 -0.312 4.432 1.00 0.00 N ATOM 686 CA LYS A 44 -3.748 -1.722 4.200 1.00 0.00 C ATOM 687 C LYS A 44 -4.922 -2.505 3.584 1.00 0.00 C ATOM 688 O LYS A 44 -4.710 -3.362 2.719 1.00 0.00 O ATOM 689 CB LYS A 44 -3.304 -2.373 5.527 1.00 0.00 C ATOM 690 CG LYS A 44 -2.549 -3.708 5.383 1.00 0.00 C ATOM 691 CD LYS A 44 -1.113 -3.540 4.866 1.00 0.00 C ATOM 692 CE LYS A 44 -0.138 -3.082 5.954 1.00 0.00 C ATOM 693 NZ LYS A 44 0.059 -4.117 7.011 1.00 0.00 N ATOM 0 H LYS A 44 -4.343 -0.099 5.398 1.00 0.00 H new ATOM 0 HA LYS A 44 -2.927 -1.756 3.484 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.667 -1.670 6.063 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.186 -2.538 6.145 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.523 -4.209 6.351 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.099 -4.357 4.702 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -0.768 -4.487 4.452 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -1.108 -2.815 4.052 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.823 -2.843 5.500 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -0.512 -2.166 6.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.899 -3.880 7.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -0.778 -4.146 7.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.193 -5.047 6.565 1.00 0.00 H new ATOM 707 N SER A 45 -6.145 -2.211 4.041 1.00 0.00 N ATOM 708 CA SER A 45 -7.342 -2.893 3.546 1.00 0.00 C ATOM 709 C SER A 45 -8.234 -1.952 2.740 1.00 0.00 C ATOM 710 O SER A 45 -8.444 -0.796 3.126 1.00 0.00 O ATOM 711 CB SER A 45 -8.134 -3.483 4.713 1.00 0.00 C ATOM 712 OG SER A 45 -7.355 -4.422 5.437 1.00 0.00 O ATOM 0 H SER A 45 -6.330 -1.505 4.753 1.00 0.00 H new ATOM 0 HA SER A 45 -7.014 -3.695 2.885 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.456 -2.683 5.379 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.035 -3.967 4.337 1.00 0.00 H new ATOM 0 HG SER A 45 -7.884 -4.783 6.179 1.00 0.00 H new ATOM 718 N ALA A 46 -8.771 -2.471 1.622 1.00 0.00 N ATOM 719 CA ALA A 46 -9.665 -1.708 0.734 1.00 0.00 C ATOM 720 C ALA A 46 -10.966 -1.312 1.443 1.00 0.00 C ATOM 721 O ALA A 46 -11.542 -0.257 1.160 1.00 0.00 O ATOM 722 CB ALA A 46 -9.976 -2.518 -0.517 1.00 0.00 C ATOM 0 H ALA A 46 -8.599 -3.427 1.310 1.00 0.00 H new ATOM 0 HA ALA A 46 -9.149 -0.790 0.452 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -10.638 -1.945 -1.166 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -9.050 -2.739 -1.047 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -10.464 -3.451 -0.234 1.00 0.00 H new ATOM 728 N GLU A 47 -11.406 -2.172 2.379 1.00 0.00 N ATOM 729 CA GLU A 47 -12.626 -1.937 3.166 1.00 0.00 C ATOM 730 C GLU A 47 -12.467 -0.682 4.035 1.00 0.00 C ATOM 731 O GLU A 47 -13.252 0.263 3.919 1.00 0.00 O ATOM 732 CB GLU A 47 -12.970 -3.160 4.040 1.00 0.00 C ATOM 733 CG GLU A 47 -13.402 -4.403 3.255 1.00 0.00 C ATOM 734 CD GLU A 47 -12.251 -5.173 2.607 1.00 0.00 C ATOM 735 OE1 GLU A 47 -11.071 -4.832 2.851 1.00 0.00 O ATOM 736 OE2 GLU A 47 -12.537 -6.134 1.862 1.00 0.00 O ATOM 0 H GLU A 47 -10.928 -3.043 2.609 1.00 0.00 H new ATOM 0 HA GLU A 47 -13.451 -1.780 2.471 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -12.100 -3.413 4.646 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -13.769 -2.885 4.728 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -13.939 -5.073 3.926 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -14.104 -4.101 2.478 1.00 0.00 H new ATOM 743 N ASP A 48 -11.421 -0.677 4.883 1.00 0.00 N ATOM 744 CA ASP A 48 -11.118 0.464 5.764 1.00 0.00 C ATOM 745 C ASP A 48 -10.645 1.679 4.954 1.00 0.00 C ATOM 746 O ASP A 48 -10.786 2.820 5.397 1.00 0.00 O ATOM 747 CB ASP A 48 -10.050 0.080 6.795 1.00 0.00 C ATOM 748 CG ASP A 48 -10.528 -0.979 7.775 1.00 0.00 C ATOM 749 OD1 ASP A 48 -11.507 -0.715 8.505 1.00 0.00 O ATOM 750 OD2 ASP A 48 -9.923 -2.071 7.811 1.00 0.00 O ATOM 0 H ASP A 48 -10.769 -1.456 4.976 1.00 0.00 H new ATOM 0 HA ASP A 48 -12.037 0.732 6.285 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.165 -0.287 6.275 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -9.749 0.970 7.348 1.00 0.00 H new ATOM 755 N CYS A 49 -10.108 1.412 3.751 1.00 0.00 N ATOM 756 CA CYS A 49 -9.631 2.469 2.848 1.00 0.00 C ATOM 757 C CYS A 49 -10.806 3.322 2.343 1.00 0.00 C ATOM 758 O CYS A 49 -10.802 4.550 2.497 1.00 0.00 O ATOM 759 CB CYS A 49 -8.853 1.860 1.671 1.00 0.00 C ATOM 760 SG CYS A 49 -8.305 3.071 0.425 1.00 0.00 S ATOM 0 H CYS A 49 -9.994 0.468 3.382 1.00 0.00 H new ATOM 0 HA CYS A 49 -8.956 3.119 3.404 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -7.980 1.337 2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -9.481 1.114 1.184 1.00 0.00 H new ATOM 765 N MET A 50 -11.810 2.656 1.749 1.00 0.00 N ATOM 766 CA MET A 50 -13.000 3.315 1.219 1.00 0.00 C ATOM 767 C MET A 50 -13.942 3.795 2.332 1.00 0.00 C ATOM 768 O MET A 50 -14.647 4.793 2.161 1.00 0.00 O ATOM 769 CB MET A 50 -13.742 2.350 0.294 1.00 0.00 C ATOM 770 CG MET A 50 -13.035 2.092 -1.034 1.00 0.00 C ATOM 771 SD MET A 50 -13.933 0.948 -2.109 1.00 0.00 S ATOM 772 CE MET A 50 -15.312 1.957 -2.656 1.00 0.00 C ATOM 0 H MET A 50 -11.813 1.643 1.626 1.00 0.00 H new ATOM 0 HA MET A 50 -12.675 4.196 0.666 1.00 0.00 H new ATOM 0 HB2 MET A 50 -13.878 1.400 0.811 1.00 0.00 H new ATOM 0 HB3 MET A 50 -14.736 2.749 0.093 1.00 0.00 H new ATOM 0 HG2 MET A 50 -12.899 3.039 -1.556 1.00 0.00 H new ATOM 0 HG3 MET A 50 -12.041 1.691 -0.837 1.00 0.00 H new ATOM 0 HE1 MET A 50 -16.248 1.448 -2.428 1.00 0.00 H new ATOM 0 HE2 MET A 50 -15.287 2.917 -2.141 1.00 0.00 H new ATOM 0 HE3 MET A 50 -15.240 2.120 -3.731 1.00 0.00 H new ATOM 782 N ARG A 51 -13.946 3.074 3.468 1.00 0.00 N ATOM 783 CA ARG A 51 -14.802 3.411 4.618 1.00 0.00 C ATOM 784 C ARG A 51 -14.280 4.646 5.373 1.00 0.00 C ATOM 785 O ARG A 51 -15.076 5.464 5.843 1.00 0.00 O ATOM 786 CB ARG A 51 -14.901 2.200 5.568 1.00 0.00 C ATOM 787 CG ARG A 51 -16.167 2.151 6.430 1.00 0.00 C ATOM 788 CD ARG A 51 -16.060 3.024 7.676 1.00 0.00 C ATOM 789 NE ARG A 51 -17.278 2.968 8.493 1.00 0.00 N ATOM 790 CZ ARG A 51 -17.459 3.637 9.640 1.00 0.00 C ATOM 791 NH1 ARG A 51 -16.508 4.428 10.136 1.00 0.00 N ATOM 792 NH2 ARG A 51 -18.605 3.513 10.297 1.00 0.00 N ATOM 0 H ARG A 51 -13.362 2.250 3.613 1.00 0.00 H new ATOM 0 HA ARG A 51 -15.795 3.656 4.240 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -14.849 1.287 4.974 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -14.032 2.202 6.226 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -17.020 2.476 5.835 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -16.360 1.120 6.728 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -15.208 2.700 8.273 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -15.869 4.056 7.381 1.00 0.00 H new ATOM 0 HE ARG A 51 -18.042 2.377 8.164 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -15.622 4.533 9.641 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -16.666 4.929 11.011 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -19.342 2.911 9.929 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -18.749 4.019 11.171 1.00 0.00 H new ATOM 806 N THR A 52 -12.947 4.769 5.488 1.00 0.00 N ATOM 807 CA THR A 52 -12.329 5.902 6.192 1.00 0.00 C ATOM 808 C THR A 52 -12.148 7.113 5.259 1.00 0.00 C ATOM 809 O THR A 52 -12.257 8.256 5.713 1.00 0.00 O ATOM 810 CB THR A 52 -10.983 5.480 6.814 1.00 0.00 C ATOM 811 OG1 THR A 52 -11.136 4.282 7.555 1.00 0.00 O ATOM 812 CG2 THR A 52 -10.383 6.505 7.762 1.00 0.00 C ATOM 0 H THR A 52 -12.280 4.100 5.104 1.00 0.00 H new ATOM 0 HA THR A 52 -13.001 6.206 6.995 1.00 0.00 H new ATOM 0 HB THR A 52 -10.312 5.362 5.963 1.00 0.00 H new ATOM 0 HG1 THR A 52 -11.191 3.521 6.939 1.00 0.00 H new ATOM 0 HG21 THR A 52 -9.438 6.129 8.154 1.00 0.00 H new ATOM 0 HG22 THR A 52 -10.207 7.438 7.226 1.00 0.00 H new ATOM 0 HG23 THR A 52 -11.072 6.685 8.587 1.00 0.00 H new ATOM 820 N CYS A 53 -11.875 6.864 3.965 1.00 0.00 N ATOM 821 CA CYS A 53 -11.688 7.957 3.002 1.00 0.00 C ATOM 822 C CYS A 53 -13.038 8.391 2.409 1.00 0.00 C ATOM 823 O CYS A 53 -13.353 9.584 2.392 1.00 0.00 O ATOM 824 CB CYS A 53 -10.680 7.556 1.897 1.00 0.00 C ATOM 825 SG CYS A 53 -11.292 7.662 0.174 1.00 0.00 S ATOM 0 H CYS A 53 -11.781 5.929 3.569 1.00 0.00 H new ATOM 0 HA CYS A 53 -11.267 8.813 3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -9.799 8.192 1.988 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -10.355 6.532 2.084 1.00 0.00 H new ATOM 830 N GLY A 54 -13.820 7.413 1.928 1.00 0.00 N ATOM 831 CA GLY A 54 -15.121 7.703 1.340 1.00 0.00 C ATOM 832 C GLY A 54 -16.261 7.488 2.316 1.00 0.00 C ATOM 833 O GLY A 54 -16.516 8.338 3.175 1.00 0.00 O ATOM 0 H GLY A 54 -13.570 6.424 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -15.136 8.735 0.991 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -15.271 7.069 0.466 1.00 0.00 H new ATOM 837 N GLY A 55 -16.945 6.348 2.178 1.00 0.00 N ATOM 838 CA GLY A 55 -18.063 6.021 3.051 1.00 0.00 C ATOM 839 C GLY A 55 -19.336 5.734 2.280 1.00 0.00 C ATOM 840 O GLY A 55 -19.940 4.671 2.448 1.00 0.00 O ATOM 0 H GLY A 55 -16.741 5.642 1.471 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -17.805 5.152 3.657 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -18.237 6.849 3.739 1.00 0.00 H new ATOM 844 N ALA A 56 -19.741 6.697 1.425 1.00 0.00 N ATOM 845 CA ALA A 56 -20.960 6.602 0.584 1.00 0.00 C ATOM 846 C ALA A 56 -22.242 6.546 1.422 1.00 0.00 C ATOM 847 O ALA A 56 -23.142 7.377 1.177 1.00 0.00 O ATOM 848 CB ALA A 56 -20.894 5.410 -0.373 1.00 0.00 C ATOM 849 OXT ALA A 56 -22.335 5.672 2.310 1.00 0.00 O ATOM 0 H ALA A 56 -19.229 7.570 1.296 1.00 0.00 H new ATOM 0 HA ALA A 56 -20.994 7.516 -0.009 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -21.804 5.373 -0.972 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -20.031 5.518 -1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -20.800 4.488 0.200 1.00 0.00 H new TER 855 ALA A 56