USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 462 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 53 GLN :FLIP amide:sc= -0.438 F(o=-8,f=-4.6) USER MOD Set 1.2: A 84 ASN :FLIP amide:sc= -4.16! C(o=-7.3!,f=-4.6!) USER MOD Set 2.1: A 24 THR OG1 : rot 110:sc= 0.962 USER MOD Set 2.2: A 33 THR OG1 : rot 89:sc= 1.7 USER MOD Single : A 21 LYS NZ :NH3+ -157:sc= 0.934 (180deg=-0.16!) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.156 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.347 K(o=-0.35,f=-8.1!) USER MOD Single : A 40 THR OG1 : rot -85:sc= 0.136 USER MOD Single : A 46 GLN :FLIP amide:sc= -1.55 F(o=-7.4!,f=-1.5) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= -0.018 USER MOD Single : A 56 LYS NZ :NH3+ -123:sc= -0.392 (180deg=-6.02!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.121 USER MOD Single : A 59 GLN : amide:sc= 0.792 K(o=0.79,f=-0.14) USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 69 THR OG1 : rot -96:sc= -1.65! USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 141:sc= 1.25 (180deg=1.12) USER MOD Single : A 79 CYS SG : rot 46:sc= -0.0976 USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.075 -0.087 -5.446 1.00 0.00 N ATOM 29 CA LEU A 20 -10.249 -1.125 -4.853 1.00 0.00 C ATOM 30 C LEU A 20 -10.391 -1.130 -3.339 1.00 0.00 C ATOM 31 O LEU A 20 -10.319 -0.080 -2.695 1.00 0.00 O ATOM 32 CB LEU A 20 -8.775 -0.929 -5.233 1.00 0.00 C ATOM 33 CG LEU A 20 -8.258 -1.802 -6.382 1.00 0.00 C ATOM 34 CD1 LEU A 20 -8.431 -3.276 -6.057 1.00 0.00 C ATOM 35 CD2 LEU A 20 -8.961 -1.462 -7.685 1.00 0.00 C ATOM 0 HA LEU A 20 -10.590 -2.084 -5.242 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.625 0.117 -5.501 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.164 -1.123 -4.352 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.195 -1.596 -6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.058 -3.878 -6.886 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.872 -3.517 -5.153 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.488 -3.492 -5.899 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.575 -2.096 -8.483 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.032 -1.629 -7.575 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.781 -0.416 -7.933 1.00 0.00 H new ATOM 47 N LYS A 21 -10.625 -2.309 -2.783 1.00 0.00 N ATOM 48 CA LYS A 21 -10.601 -2.468 -1.341 1.00 0.00 C ATOM 49 C LYS A 21 -9.171 -2.676 -0.902 1.00 0.00 C ATOM 50 O LYS A 21 -8.491 -3.578 -1.388 1.00 0.00 O ATOM 51 CB LYS A 21 -11.445 -3.663 -0.883 1.00 0.00 C ATOM 52 CG LYS A 21 -12.944 -3.413 -0.838 1.00 0.00 C ATOM 53 CD LYS A 21 -13.654 -4.149 -1.953 1.00 0.00 C ATOM 54 CE LYS A 21 -13.358 -3.504 -3.289 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.505 -4.451 -4.426 1.00 0.00 N ATOM 0 H LYS A 21 -10.832 -3.161 -3.304 1.00 0.00 H new ATOM 0 HA LYS A 21 -11.023 -1.570 -0.891 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.252 -4.502 -1.551 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.112 -3.964 0.110 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.341 -3.736 0.125 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.140 -2.344 -0.922 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.336 -5.192 -1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.729 -4.146 -1.772 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.029 -2.658 -3.437 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.343 -3.108 -3.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.942 -4.114 -5.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.170 -5.393 -4.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.506 -4.509 -4.702 1.00 0.00 H new ATOM 69 N CYS A 22 -8.704 -1.853 0.001 1.00 0.00 N ATOM 70 CA CYS A 22 -7.326 -1.965 0.417 1.00 0.00 C ATOM 71 C CYS A 22 -7.192 -1.574 1.876 1.00 0.00 C ATOM 72 O CYS A 22 -8.006 -0.812 2.396 1.00 0.00 O ATOM 73 CB CYS A 22 -6.456 -1.080 -0.475 1.00 0.00 C ATOM 74 SG CYS A 22 -4.672 -1.415 -0.362 1.00 0.00 S ATOM 0 H CYS A 22 -9.241 -1.114 0.455 1.00 0.00 H new ATOM 0 HA CYS A 22 -6.991 -2.997 0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -6.772 -1.208 -1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.634 -0.037 -0.214 1.00 0.00 H new ATOM 79 N PHE A 23 -6.181 -2.109 2.543 1.00 0.00 N ATOM 80 CA PHE A 23 -6.001 -1.774 3.942 1.00 0.00 C ATOM 81 C PHE A 23 -5.223 -0.479 4.052 1.00 0.00 C ATOM 82 O PHE A 23 -4.130 -0.357 3.501 1.00 0.00 O ATOM 83 CB PHE A 23 -5.263 -2.882 4.702 1.00 0.00 C ATOM 84 CG PHE A 23 -6.013 -4.183 4.810 1.00 0.00 C ATOM 85 CD1 PHE A 23 -7.036 -4.338 5.731 1.00 0.00 C ATOM 86 CD2 PHE A 23 -5.676 -5.259 4.005 1.00 0.00 C ATOM 87 CE1 PHE A 23 -7.711 -5.538 5.841 1.00 0.00 C ATOM 88 CE2 PHE A 23 -6.344 -6.462 4.114 1.00 0.00 C ATOM 89 CZ PHE A 23 -7.364 -6.602 5.032 1.00 0.00 C ATOM 0 H PHE A 23 -5.495 -2.755 2.153 1.00 0.00 H new ATOM 0 HA PHE A 23 -6.988 -1.662 4.391 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.310 -3.069 4.208 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.037 -2.525 5.707 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.309 -3.511 6.370 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.880 -5.155 3.283 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.510 -5.644 6.560 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.068 -7.293 3.481 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.890 -7.541 5.118 1.00 0.00 H new ATOM 99 N THR A 24 -5.804 0.489 4.724 1.00 0.00 N ATOM 100 CA THR A 24 -5.126 1.741 4.979 1.00 0.00 C ATOM 101 C THR A 24 -4.872 1.885 6.475 1.00 0.00 C ATOM 102 O THR A 24 -5.776 1.671 7.288 1.00 0.00 O ATOM 103 CB THR A 24 -5.948 2.941 4.465 1.00 0.00 C ATOM 104 OG1 THR A 24 -6.270 2.759 3.078 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.180 4.245 4.632 1.00 0.00 C ATOM 0 H THR A 24 -6.748 0.433 5.105 1.00 0.00 H new ATOM 0 HA THR A 24 -4.177 1.733 4.443 1.00 0.00 H new ATOM 0 HB THR A 24 -6.863 2.995 5.054 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.231 2.591 2.985 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.784 5.073 4.261 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.956 4.403 5.687 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.249 4.194 4.067 1.00 0.00 H new ATOM 113 N ARG A 25 -3.647 2.228 6.836 1.00 0.00 N ATOM 114 CA ARG A 25 -3.289 2.368 8.239 1.00 0.00 C ATOM 115 C ARG A 25 -3.694 3.746 8.756 1.00 0.00 C ATOM 116 O ARG A 25 -3.127 4.763 8.362 1.00 0.00 O ATOM 117 CB ARG A 25 -1.779 2.149 8.428 1.00 0.00 C ATOM 118 CG ARG A 25 -1.287 2.438 9.839 1.00 0.00 C ATOM 119 CD ARG A 25 -1.677 1.350 10.825 1.00 0.00 C ATOM 120 NE ARG A 25 -0.651 0.311 10.960 1.00 0.00 N ATOM 121 CZ ARG A 25 -0.226 -0.147 12.139 1.00 0.00 C ATOM 122 NH1 ARG A 25 -0.647 0.420 13.257 1.00 0.00 N ATOM 123 NH2 ARG A 25 0.641 -1.144 12.196 1.00 0.00 N ATOM 0 H ARG A 25 -2.887 2.414 6.182 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.825 1.611 8.812 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.537 1.117 8.173 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.239 2.786 7.728 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.202 2.542 9.828 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.695 3.391 10.175 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.863 1.800 11.800 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.612 0.891 10.502 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.242 -0.081 10.111 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.296 1.206 13.217 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.323 0.071 14.159 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.989 -1.567 11.336 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.962 -1.490 13.100 1.00 0.00 H new ATOM 182 N ARG A 30 -6.103 -0.755 11.142 1.00 0.00 N ATOM 183 CA ARG A 30 -5.880 -1.177 9.771 1.00 0.00 C ATOM 184 C ARG A 30 -7.176 -1.763 9.234 1.00 0.00 C ATOM 185 O ARG A 30 -7.636 -2.796 9.717 1.00 0.00 O ATOM 186 CB ARG A 30 -4.764 -2.222 9.719 1.00 0.00 C ATOM 187 CG ARG A 30 -3.488 -1.762 10.397 1.00 0.00 C ATOM 188 CD ARG A 30 -2.576 -2.927 10.746 1.00 0.00 C ATOM 189 NE ARG A 30 -1.890 -3.475 9.577 1.00 0.00 N ATOM 190 CZ ARG A 30 -2.024 -4.724 9.138 1.00 0.00 C ATOM 191 NH1 ARG A 30 -2.891 -5.556 9.705 1.00 0.00 N ATOM 192 NH2 ARG A 30 -1.287 -5.139 8.124 1.00 0.00 N ATOM 0 HA ARG A 30 -5.577 -0.326 9.161 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.111 -3.140 10.194 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.549 -2.464 8.678 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.958 -1.071 9.742 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.738 -1.213 11.305 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.836 -2.598 11.476 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.163 -3.714 11.220 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.264 -2.856 9.061 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.464 -5.240 10.487 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.983 -6.511 9.358 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.621 -4.504 7.684 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.383 -6.095 7.781 1.00 0.00 H new ATOM 206 N THR A 31 -7.771 -1.104 8.258 1.00 0.00 N ATOM 207 CA THR A 31 -9.087 -1.513 7.791 1.00 0.00 C ATOM 208 C THR A 31 -9.204 -1.415 6.272 1.00 0.00 C ATOM 209 O THR A 31 -8.388 -0.764 5.614 1.00 0.00 O ATOM 210 CB THR A 31 -10.195 -0.661 8.458 1.00 0.00 C ATOM 211 OG1 THR A 31 -11.493 -1.123 8.057 1.00 0.00 O ATOM 212 CG2 THR A 31 -10.044 0.813 8.101 1.00 0.00 C ATOM 0 H THR A 31 -7.374 -0.296 7.778 1.00 0.00 H new ATOM 0 HA THR A 31 -9.218 -2.557 8.075 1.00 0.00 H new ATOM 0 HB THR A 31 -10.092 -0.770 9.538 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.182 -0.576 8.488 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.835 1.387 8.583 1.00 0.00 H new ATOM 0 HG22 THR A 31 -9.074 1.173 8.444 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.115 0.935 7.020 1.00 0.00 H new ATOM 220 N VAL A 32 -10.229 -2.069 5.730 1.00 0.00 N ATOM 221 CA VAL A 32 -10.480 -2.027 4.297 1.00 0.00 C ATOM 222 C VAL A 32 -11.168 -0.727 3.918 1.00 0.00 C ATOM 223 O VAL A 32 -12.251 -0.415 4.418 1.00 0.00 O ATOM 224 CB VAL A 32 -11.371 -3.204 3.833 1.00 0.00 C ATOM 225 CG1 VAL A 32 -11.705 -3.084 2.349 1.00 0.00 C ATOM 226 CG2 VAL A 32 -10.702 -4.539 4.118 1.00 0.00 C ATOM 0 H VAL A 32 -10.894 -2.631 6.261 1.00 0.00 H new ATOM 0 HA VAL A 32 -9.511 -2.102 3.804 1.00 0.00 H new ATOM 0 HB VAL A 32 -12.301 -3.159 4.399 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -12.332 -3.923 2.048 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -12.238 -2.150 2.170 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.784 -3.093 1.767 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.349 -5.349 3.782 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.751 -4.590 3.587 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.525 -4.636 5.189 1.00 0.00 H new ATOM 236 N THR A 33 -10.536 0.032 3.049 1.00 0.00 N ATOM 237 CA THR A 33 -11.153 1.225 2.516 1.00 0.00 C ATOM 238 C THR A 33 -11.426 1.055 1.032 1.00 0.00 C ATOM 239 O THR A 33 -10.637 0.441 0.313 1.00 0.00 O ATOM 240 CB THR A 33 -10.276 2.471 2.735 1.00 0.00 C ATOM 241 OG1 THR A 33 -8.926 2.210 2.318 1.00 0.00 O ATOM 242 CG2 THR A 33 -10.286 2.894 4.196 1.00 0.00 C ATOM 0 H THR A 33 -9.597 -0.156 2.698 1.00 0.00 H new ATOM 0 HA THR A 33 -12.091 1.372 3.051 1.00 0.00 H new ATOM 0 HB THR A 33 -10.689 3.282 2.135 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.829 2.429 1.368 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.659 3.776 4.324 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.306 3.127 4.500 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.900 2.082 4.812 1.00 0.00 H new ATOM 250 N THR A 34 -12.557 1.568 0.590 1.00 0.00 N ATOM 251 CA THR A 34 -12.865 1.572 -0.823 1.00 0.00 C ATOM 252 C THR A 34 -12.270 2.827 -1.452 1.00 0.00 C ATOM 253 O THR A 34 -12.695 3.947 -1.163 1.00 0.00 O ATOM 254 CB THR A 34 -14.393 1.505 -1.053 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.706 1.706 -2.435 1.00 0.00 O ATOM 256 CG2 THR A 34 -15.120 2.535 -0.199 1.00 0.00 C ATOM 0 H THR A 34 -13.273 1.984 1.186 1.00 0.00 H new ATOM 0 HA THR A 34 -12.429 0.691 -1.294 1.00 0.00 H new ATOM 0 HB THR A 34 -14.730 0.512 -0.757 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.677 1.659 -2.561 1.00 0.00 H new ATOM 0 HG21 THR A 34 -16.193 2.466 -0.380 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.917 2.343 0.855 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.772 3.535 -0.459 1.00 0.00 H new ATOM 264 N CYS A 35 -11.269 2.645 -2.292 1.00 0.00 N ATOM 265 CA CYS A 35 -10.529 3.783 -2.801 1.00 0.00 C ATOM 266 C CYS A 35 -10.870 4.044 -4.268 1.00 0.00 C ATOM 267 O CYS A 35 -11.341 3.152 -4.975 1.00 0.00 O ATOM 268 CB CYS A 35 -9.033 3.557 -2.567 1.00 0.00 C ATOM 269 SG CYS A 35 -8.677 2.920 -0.894 1.00 0.00 S ATOM 0 H CYS A 35 -10.954 1.736 -2.632 1.00 0.00 H new ATOM 0 HA CYS A 35 -10.817 4.685 -2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.655 2.853 -3.309 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.499 4.495 -2.716 1.00 0.00 H new ATOM 274 N ALA A 36 -10.639 5.280 -4.704 1.00 0.00 N ATOM 275 CA ALA A 36 -11.157 5.761 -5.985 1.00 0.00 C ATOM 276 C ALA A 36 -10.472 5.114 -7.188 1.00 0.00 C ATOM 277 O ALA A 36 -9.465 4.423 -7.046 1.00 0.00 O ATOM 278 CB ALA A 36 -11.014 7.274 -6.053 1.00 0.00 C ATOM 0 H ALA A 36 -10.094 5.970 -4.187 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.208 5.477 -6.036 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.400 7.633 -7.007 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -11.578 7.730 -5.239 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -9.962 7.545 -5.962 1.00 0.00 H new ATOM 284 N GLU A 37 -11.034 5.377 -8.371 1.00 0.00 N ATOM 285 CA GLU A 37 -10.515 4.855 -9.635 1.00 0.00 C ATOM 286 C GLU A 37 -9.030 5.167 -9.800 1.00 0.00 C ATOM 287 O GLU A 37 -8.261 4.348 -10.306 1.00 0.00 O ATOM 288 CB GLU A 37 -11.292 5.475 -10.797 1.00 0.00 C ATOM 289 CG GLU A 37 -12.784 5.195 -10.762 1.00 0.00 C ATOM 290 CD GLU A 37 -13.094 3.723 -10.915 1.00 0.00 C ATOM 291 OE1 GLU A 37 -13.035 3.213 -12.050 1.00 0.00 O ATOM 292 OE2 GLU A 37 -13.373 3.058 -9.901 1.00 0.00 O ATOM 0 H GLU A 37 -11.864 5.960 -8.478 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.638 3.772 -9.631 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -11.135 6.554 -10.791 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.884 5.099 -11.735 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -13.197 5.555 -9.820 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -13.275 5.753 -11.560 1.00 0.00 H new ATOM 299 N GLU A 38 -8.645 6.365 -9.379 1.00 0.00 N ATOM 300 CA GLU A 38 -7.254 6.792 -9.414 1.00 0.00 C ATOM 301 C GLU A 38 -6.371 5.826 -8.634 1.00 0.00 C ATOM 302 O GLU A 38 -5.275 5.466 -9.068 1.00 0.00 O ATOM 303 CB GLU A 38 -7.131 8.190 -8.823 1.00 0.00 C ATOM 304 CG GLU A 38 -7.890 8.317 -7.527 1.00 0.00 C ATOM 305 CD GLU A 38 -7.538 9.558 -6.739 1.00 0.00 C ATOM 306 OE1 GLU A 38 -8.109 10.624 -7.032 1.00 0.00 O ATOM 307 OE2 GLU A 38 -6.699 9.455 -5.818 1.00 0.00 O ATOM 0 H GLU A 38 -9.286 7.065 -9.005 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.922 6.803 -10.452 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.080 8.422 -8.653 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.507 8.922 -9.538 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.959 8.323 -7.741 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.693 7.438 -6.913 1.00 0.00 H new ATOM 314 N GLN A 39 -6.878 5.383 -7.495 1.00 0.00 N ATOM 315 CA GLN A 39 -6.094 4.561 -6.600 1.00 0.00 C ATOM 316 C GLN A 39 -6.403 3.089 -6.810 1.00 0.00 C ATOM 317 O GLN A 39 -6.940 2.420 -5.930 1.00 0.00 O ATOM 318 CB GLN A 39 -6.378 4.950 -5.152 1.00 0.00 C ATOM 319 CG GLN A 39 -5.963 6.368 -4.828 1.00 0.00 C ATOM 320 CD GLN A 39 -6.499 6.853 -3.500 1.00 0.00 C ATOM 321 OE1 GLN A 39 -6.739 6.080 -2.581 1.00 0.00 O ATOM 322 NE2 GLN A 39 -6.699 8.141 -3.403 1.00 0.00 N ATOM 0 H GLN A 39 -7.826 5.580 -7.173 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.039 4.726 -6.817 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.443 4.835 -4.953 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.854 4.263 -4.488 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.875 6.429 -4.818 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -6.312 7.032 -5.619 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.486 8.751 -4.192 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -7.068 8.536 -2.538 1.00 0.00 H new ATOM 331 N THR A 40 -6.070 2.594 -7.985 1.00 0.00 N ATOM 332 CA THR A 40 -6.259 1.192 -8.298 1.00 0.00 C ATOM 333 C THR A 40 -5.017 0.387 -7.913 1.00 0.00 C ATOM 334 O THR A 40 -4.728 -0.664 -8.489 1.00 0.00 O ATOM 335 CB THR A 40 -6.575 1.024 -9.796 1.00 0.00 C ATOM 336 OG1 THR A 40 -5.964 2.087 -10.542 1.00 0.00 O ATOM 337 CG2 THR A 40 -8.076 1.033 -10.041 1.00 0.00 C ATOM 0 H THR A 40 -5.665 3.145 -8.742 1.00 0.00 H new ATOM 0 HA THR A 40 -7.102 0.812 -7.721 1.00 0.00 H new ATOM 0 HB THR A 40 -6.176 0.064 -10.123 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.557 2.868 -10.545 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.271 0.913 -11.107 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.539 0.213 -9.492 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.495 1.980 -9.700 1.00 0.00 H new ATOM 345 N ARG A 41 -4.290 0.894 -6.921 1.00 0.00 N ATOM 346 CA ARG A 41 -3.107 0.221 -6.424 1.00 0.00 C ATOM 347 C ARG A 41 -3.094 0.248 -4.898 1.00 0.00 C ATOM 348 O ARG A 41 -3.966 0.844 -4.269 1.00 0.00 O ATOM 349 CB ARG A 41 -1.841 0.899 -6.957 1.00 0.00 C ATOM 350 CG ARG A 41 -0.812 -0.065 -7.503 1.00 0.00 C ATOM 351 CD ARG A 41 -1.337 -0.820 -8.711 1.00 0.00 C ATOM 352 NE ARG A 41 -0.325 -1.704 -9.285 1.00 0.00 N ATOM 353 CZ ARG A 41 -0.404 -2.229 -10.507 1.00 0.00 C ATOM 354 NH1 ARG A 41 -1.448 -1.953 -11.284 1.00 0.00 N ATOM 355 NH2 ARG A 41 0.563 -3.027 -10.952 1.00 0.00 N ATOM 0 H ARG A 41 -4.505 1.772 -6.448 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.128 -0.813 -6.769 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -2.120 1.601 -7.743 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.388 1.482 -6.155 1.00 0.00 H new ATOM 0 HG2 ARG A 41 0.089 0.482 -7.779 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.529 -0.774 -6.725 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.209 -1.407 -8.421 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.668 -0.109 -9.467 1.00 0.00 H new ATOM 0 HE ARG A 41 0.490 -1.933 -8.716 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.188 -1.339 -10.944 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.508 -2.355 -12.219 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.365 -3.237 -10.358 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.502 -3.429 -11.888 1.00 0.00 H new ATOM 369 N CYS A 42 -2.083 -0.377 -4.323 1.00 0.00 N ATOM 370 CA CYS A 42 -1.946 -0.416 -2.870 1.00 0.00 C ATOM 371 C CYS A 42 -0.505 -0.176 -2.485 1.00 0.00 C ATOM 372 O CYS A 42 0.391 -0.803 -3.033 1.00 0.00 O ATOM 373 CB CYS A 42 -2.380 -1.768 -2.292 1.00 0.00 C ATOM 374 SG CYS A 42 -4.180 -2.030 -2.235 1.00 0.00 S ATOM 0 H CYS A 42 -1.346 -0.864 -4.833 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.591 0.363 -2.464 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -1.930 -2.563 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -1.981 -1.860 -1.282 1.00 0.00 H new ATOM 379 N LEU A 43 -0.279 0.719 -1.548 1.00 0.00 N ATOM 380 CA LEU A 43 1.064 0.967 -1.067 1.00 0.00 C ATOM 381 C LEU A 43 1.316 0.114 0.166 1.00 0.00 C ATOM 382 O LEU A 43 0.611 0.238 1.168 1.00 0.00 O ATOM 383 CB LEU A 43 1.238 2.449 -0.730 1.00 0.00 C ATOM 384 CG LEU A 43 2.648 3.032 -0.907 1.00 0.00 C ATOM 385 CD1 LEU A 43 2.744 4.414 -0.289 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.716 2.120 -0.338 1.00 0.00 C ATOM 0 H LEU A 43 -1.003 1.285 -1.106 1.00 0.00 H new ATOM 0 HA LEU A 43 1.783 0.705 -1.843 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.551 3.023 -1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 43 0.934 2.601 0.305 1.00 0.00 H new ATOM 0 HG LEU A 43 2.827 3.116 -1.979 1.00 0.00 H new ATOM 0 HD11 LEU A 43 3.752 4.805 -0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.027 5.079 -0.771 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.522 4.352 0.776 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.697 2.572 -0.485 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.540 1.974 0.728 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.681 1.157 -0.847 1.00 0.00 H new ATOM 398 N PHE A 44 2.293 -0.771 0.075 1.00 0.00 N ATOM 399 CA PHE A 44 2.693 -1.573 1.214 1.00 0.00 C ATOM 400 C PHE A 44 4.210 -1.601 1.331 1.00 0.00 C ATOM 401 O PHE A 44 4.900 -2.056 0.420 1.00 0.00 O ATOM 402 CB PHE A 44 2.144 -2.997 1.097 1.00 0.00 C ATOM 403 CG PHE A 44 2.596 -3.898 2.210 1.00 0.00 C ATOM 404 CD1 PHE A 44 1.996 -3.835 3.457 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.629 -4.799 2.010 1.00 0.00 C ATOM 406 CE1 PHE A 44 2.418 -4.656 4.484 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.054 -5.621 3.032 1.00 0.00 C ATOM 408 CZ PHE A 44 3.448 -5.550 4.271 1.00 0.00 C ATOM 0 H PHE A 44 2.823 -0.951 -0.777 1.00 0.00 H new ATOM 0 HA PHE A 44 2.278 -1.120 2.114 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.055 -2.960 1.088 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.457 -3.423 0.144 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.190 -3.137 3.628 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.107 -4.858 1.043 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.943 -4.599 5.452 1.00 0.00 H new ATOM 0 HE2 PHE A 44 4.860 -6.320 2.864 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.780 -6.193 5.073 1.00 0.00 H new ATOM 418 N VAL A 45 4.717 -1.099 2.448 1.00 0.00 N ATOM 419 CA VAL A 45 6.153 -1.077 2.695 1.00 0.00 C ATOM 420 C VAL A 45 6.465 -1.763 4.026 1.00 0.00 C ATOM 421 O VAL A 45 5.703 -1.630 4.987 1.00 0.00 O ATOM 422 CB VAL A 45 6.702 0.374 2.719 1.00 0.00 C ATOM 423 CG1 VAL A 45 8.205 0.391 2.957 1.00 0.00 C ATOM 424 CG2 VAL A 45 6.366 1.107 1.425 1.00 0.00 C ATOM 0 H VAL A 45 4.154 -0.700 3.200 1.00 0.00 H new ATOM 0 HA VAL A 45 6.639 -1.613 1.880 1.00 0.00 H new ATOM 0 HB VAL A 45 6.218 0.892 3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.560 1.422 2.968 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.427 -0.080 3.915 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.706 -0.156 2.159 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.762 2.122 1.468 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.811 0.579 0.582 1.00 0.00 H new ATOM 0 HG23 VAL A 45 5.284 1.145 1.299 1.00 0.00 H new ATOM 434 N GLN A 46 7.565 -2.513 4.075 1.00 0.00 N ATOM 435 CA GLN A 46 7.975 -3.173 5.309 1.00 0.00 C ATOM 436 C GLN A 46 8.757 -2.223 6.197 1.00 0.00 C ATOM 437 O GLN A 46 9.620 -1.483 5.731 1.00 0.00 O ATOM 438 CB GLN A 46 8.851 -4.398 5.044 1.00 0.00 C ATOM 439 CG GLN A 46 8.256 -5.458 4.133 1.00 0.00 C ATOM 440 CD GLN A 46 7.023 -6.156 4.697 1.00 0.00 C ATOM 441 OE1 GLN A 46 6.247 -5.473 5.525 1.00 0.00 O flip ATOM 442 NE2 GLN A 46 6.772 -7.317 4.385 1.00 0.00 N flip ATOM 0 H GLN A 46 8.183 -2.677 3.280 1.00 0.00 H new ATOM 0 HA GLN A 46 7.056 -3.489 5.803 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.792 -4.060 4.609 1.00 0.00 H new ATOM 0 HB3 GLN A 46 9.091 -4.862 6.001 1.00 0.00 H new ATOM 0 HG2 GLN A 46 7.993 -4.996 3.182 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.018 -6.208 3.923 1.00 0.00 H new ATOM 0 HE21 GLN A 46 7.388 -7.818 3.745 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.947 -7.781 4.766 1.00 0.00 H new ATOM 451 N LEU A 47 8.450 -2.264 7.479 1.00 0.00 N ATOM 452 CA LEU A 47 9.183 -1.477 8.461 1.00 0.00 C ATOM 453 C LEU A 47 9.558 -2.379 9.631 1.00 0.00 C ATOM 454 O LEU A 47 8.883 -3.374 9.884 1.00 0.00 O ATOM 455 CB LEU A 47 8.349 -0.289 8.981 1.00 0.00 C ATOM 456 CG LEU A 47 8.187 0.913 8.042 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.540 1.418 7.566 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.284 0.585 6.863 1.00 0.00 C ATOM 0 H LEU A 47 7.698 -2.833 7.868 1.00 0.00 H new ATOM 0 HA LEU A 47 10.074 -1.073 7.980 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.355 -0.658 9.233 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.803 0.064 9.907 1.00 0.00 H new ATOM 0 HG LEU A 47 7.707 1.710 8.611 1.00 0.00 H new ATOM 0 HD11 LEU A 47 9.397 2.270 6.902 1.00 0.00 H new ATOM 0 HD12 LEU A 47 10.137 1.724 8.425 1.00 0.00 H new ATOM 0 HD13 LEU A 47 10.057 0.623 7.029 1.00 0.00 H new ATOM 0 HD21 LEU A 47 7.193 1.460 6.220 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.713 -0.240 6.294 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.298 0.299 7.229 1.00 0.00 H new ATOM 470 N PRO A 48 10.634 -2.054 10.360 1.00 0.00 N ATOM 471 CA PRO A 48 11.046 -2.826 11.530 1.00 0.00 C ATOM 472 C PRO A 48 10.274 -2.427 12.789 1.00 0.00 C ATOM 473 O PRO A 48 10.699 -2.712 13.907 1.00 0.00 O ATOM 474 CB PRO A 48 12.527 -2.479 11.663 1.00 0.00 C ATOM 475 CG PRO A 48 12.664 -1.107 11.089 1.00 0.00 C ATOM 476 CD PRO A 48 11.542 -0.925 10.093 1.00 0.00 C ATOM 0 HA PRO A 48 10.854 -3.893 11.415 1.00 0.00 H new ATOM 0 HB2 PRO A 48 12.844 -2.503 12.706 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.148 -3.194 11.124 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.607 -0.354 11.875 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.633 -0.988 10.603 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.039 0.032 10.231 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.912 -0.946 9.068 1.00 0.00 H new ATOM 484 N TYR A 49 9.135 -1.772 12.591 1.00 0.00 N ATOM 485 CA TYR A 49 8.312 -1.326 13.713 1.00 0.00 C ATOM 486 C TYR A 49 6.840 -1.577 13.404 1.00 0.00 C ATOM 487 O TYR A 49 6.080 -2.051 14.245 1.00 0.00 O ATOM 488 CB TYR A 49 8.522 0.170 13.989 1.00 0.00 C ATOM 489 CG TYR A 49 9.964 0.568 14.212 1.00 0.00 C ATOM 490 CD1 TYR A 49 10.612 0.277 15.405 1.00 0.00 C ATOM 491 CD2 TYR A 49 10.676 1.236 13.223 1.00 0.00 C ATOM 492 CE1 TYR A 49 11.930 0.639 15.606 1.00 0.00 C ATOM 493 CE2 TYR A 49 11.993 1.601 13.416 1.00 0.00 C ATOM 494 CZ TYR A 49 12.616 1.302 14.609 1.00 0.00 C ATOM 495 OH TYR A 49 13.929 1.664 14.803 1.00 0.00 O ATOM 0 H TYR A 49 8.761 -1.539 11.671 1.00 0.00 H new ATOM 0 HA TYR A 49 8.609 -1.890 14.597 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.126 0.741 13.149 1.00 0.00 H new ATOM 0 HB3 TYR A 49 7.941 0.450 14.867 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.077 -0.240 16.188 1.00 0.00 H new ATOM 0 HD2 TYR A 49 10.191 1.473 12.288 1.00 0.00 H new ATOM 0 HE1 TYR A 49 12.421 0.404 16.539 1.00 0.00 H new ATOM 0 HE2 TYR A 49 12.533 2.118 12.636 1.00 0.00 H new ATOM 0 HH TYR A 49 14.264 2.121 14.003 1.00 0.00 H new ATOM 505 N SER A 50 6.453 -1.236 12.185 1.00 0.00 N ATOM 506 CA SER A 50 5.092 -1.437 11.709 1.00 0.00 C ATOM 507 C SER A 50 5.133 -1.648 10.199 1.00 0.00 C ATOM 508 O SER A 50 6.125 -2.153 9.677 1.00 0.00 O ATOM 509 CB SER A 50 4.224 -0.224 12.067 1.00 0.00 C ATOM 510 OG SER A 50 4.219 0.001 13.468 1.00 0.00 O ATOM 0 H SER A 50 7.074 -0.811 11.496 1.00 0.00 H new ATOM 0 HA SER A 50 4.653 -2.314 12.185 1.00 0.00 H new ATOM 0 HB2 SER A 50 4.600 0.661 11.554 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.204 -0.386 11.717 1.00 0.00 H new ATOM 0 HG SER A 50 3.661 0.780 13.672 1.00 0.00 H new ATOM 516 N GLU A 51 4.072 -1.282 9.501 1.00 0.00 N ATOM 517 CA GLU A 51 4.082 -1.367 8.049 1.00 0.00 C ATOM 518 C GLU A 51 3.304 -0.217 7.423 1.00 0.00 C ATOM 519 O GLU A 51 2.415 0.363 8.045 1.00 0.00 O ATOM 520 CB GLU A 51 3.532 -2.720 7.565 1.00 0.00 C ATOM 521 CG GLU A 51 2.599 -3.424 8.547 1.00 0.00 C ATOM 522 CD GLU A 51 1.355 -2.628 8.884 1.00 0.00 C ATOM 523 OE1 GLU A 51 1.394 -1.851 9.859 1.00 0.00 O ATOM 524 OE2 GLU A 51 0.333 -2.789 8.193 1.00 0.00 O ATOM 0 H GLU A 51 3.205 -0.929 9.907 1.00 0.00 H new ATOM 0 HA GLU A 51 5.120 -1.289 7.726 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.998 -2.564 6.628 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.372 -3.380 7.348 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.302 -4.385 8.127 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.145 -3.634 9.467 1.00 0.00 H new ATOM 531 N ILE A 52 3.675 0.120 6.200 1.00 0.00 N ATOM 532 CA ILE A 52 2.994 1.166 5.456 1.00 0.00 C ATOM 533 C ILE A 52 1.813 0.592 4.691 1.00 0.00 C ATOM 534 O ILE A 52 1.963 -0.384 3.951 1.00 0.00 O ATOM 535 CB ILE A 52 3.954 1.868 4.476 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.923 2.763 5.244 1.00 0.00 C ATOM 537 CG2 ILE A 52 3.199 2.673 3.427 1.00 0.00 C ATOM 538 CD1 ILE A 52 4.250 3.778 6.144 1.00 0.00 C ATOM 0 H ILE A 52 4.448 -0.318 5.699 1.00 0.00 H new ATOM 0 HA ILE A 52 2.634 1.902 6.175 1.00 0.00 H new ATOM 0 HB ILE A 52 4.519 1.098 3.950 1.00 0.00 H new ATOM 0 HG12 ILE A 52 5.578 2.136 5.849 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.556 3.290 4.530 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.911 3.153 2.755 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.551 2.009 2.855 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.594 3.435 3.919 1.00 0.00 H new ATOM 0 HD11 ILE A 52 5.009 4.373 6.653 1.00 0.00 H new ATOM 0 HD12 ILE A 52 3.617 4.433 5.545 1.00 0.00 H new ATOM 0 HD13 ILE A 52 3.639 3.260 6.883 1.00 0.00 H new ATOM 550 N GLN A 53 0.646 1.189 4.889 1.00 0.00 N ATOM 551 CA GLN A 53 -0.536 0.769 4.149 1.00 0.00 C ATOM 552 C GLN A 53 -1.368 1.981 3.754 1.00 0.00 C ATOM 553 O GLN A 53 -1.722 2.806 4.603 1.00 0.00 O ATOM 554 CB GLN A 53 -1.395 -0.187 4.979 1.00 0.00 C ATOM 555 CG GLN A 53 -0.727 -1.516 5.281 1.00 0.00 C ATOM 556 CD GLN A 53 -1.684 -2.517 5.893 1.00 0.00 C ATOM 557 OE1 GLN A 53 -1.453 -3.790 5.620 1.00 0.00 O flip ATOM 558 NE2 GLN A 53 -2.626 -2.150 6.598 1.00 0.00 N flip ATOM 0 H GLN A 53 0.493 1.954 5.546 1.00 0.00 H new ATOM 0 HA GLN A 53 -0.200 0.248 3.252 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.655 0.299 5.919 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.328 -0.374 4.448 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.313 -1.929 4.361 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.109 -1.353 5.962 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.768 -1.157 6.783 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -3.264 -2.839 6.996 1.00 0.00 H new ATOM 567 N GLU A 54 -1.711 2.055 2.472 1.00 0.00 N ATOM 568 CA GLU A 54 -2.459 3.186 1.928 1.00 0.00 C ATOM 569 C GLU A 54 -2.838 2.939 0.477 1.00 0.00 C ATOM 570 O GLU A 54 -2.097 2.292 -0.262 1.00 0.00 O ATOM 571 CB GLU A 54 -1.642 4.486 2.020 1.00 0.00 C ATOM 572 CG GLU A 54 -0.136 4.289 1.915 1.00 0.00 C ATOM 573 CD GLU A 54 0.619 5.235 2.831 1.00 0.00 C ATOM 574 OE1 GLU A 54 0.783 6.418 2.461 1.00 0.00 O ATOM 575 OE2 GLU A 54 1.020 4.805 3.926 1.00 0.00 O ATOM 0 H GLU A 54 -1.481 1.338 1.784 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.365 3.290 2.525 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -1.964 5.161 1.227 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.867 4.977 2.967 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.115 3.259 2.169 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.181 4.450 0.885 1.00 0.00 H new ATOM 582 N CYS A 55 -3.996 3.439 0.076 1.00 0.00 N ATOM 583 CA CYS A 55 -4.331 3.453 -1.341 1.00 0.00 C ATOM 584 C CYS A 55 -3.634 4.619 -2.006 1.00 0.00 C ATOM 585 O CYS A 55 -3.850 5.777 -1.644 1.00 0.00 O ATOM 586 CB CYS A 55 -5.840 3.578 -1.575 1.00 0.00 C ATOM 587 SG CYS A 55 -6.819 2.137 -1.069 1.00 0.00 S ATOM 0 H CYS A 55 -4.706 3.832 0.694 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.001 2.506 -1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -6.204 4.453 -1.036 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -6.014 3.762 -2.635 1.00 0.00 H new ATOM 592 N LYS A 56 -2.781 4.308 -2.954 1.00 0.00 N ATOM 593 CA LYS A 56 -2.142 5.334 -3.749 1.00 0.00 C ATOM 594 C LYS A 56 -2.434 5.045 -5.199 1.00 0.00 C ATOM 595 O LYS A 56 -2.726 3.900 -5.553 1.00 0.00 O ATOM 596 CB LYS A 56 -0.627 5.361 -3.507 1.00 0.00 C ATOM 597 CG LYS A 56 -0.149 6.460 -2.565 1.00 0.00 C ATOM 598 CD LYS A 56 -0.956 6.497 -1.280 1.00 0.00 C ATOM 599 CE LYS A 56 -0.235 7.254 -0.180 1.00 0.00 C ATOM 600 NZ LYS A 56 -1.080 7.428 1.029 1.00 0.00 N ATOM 0 H LYS A 56 -2.513 3.354 -3.194 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.532 6.312 -3.467 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.321 4.396 -3.102 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.122 5.479 -4.466 1.00 0.00 H new ATOM 0 HG2 LYS A 56 0.903 6.302 -2.328 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -0.222 7.425 -3.067 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.921 6.966 -1.471 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -1.157 5.478 -0.948 1.00 0.00 H new ATOM 0 HE2 LYS A 56 0.676 6.719 0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.068 8.232 -0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.165 8.441 1.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.025 7.032 0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -0.643 6.933 1.832 1.00 0.00 H new ATOM 614 N THR A 57 -2.377 6.059 -6.033 1.00 0.00 N ATOM 615 CA THR A 57 -2.651 5.841 -7.434 1.00 0.00 C ATOM 616 C THR A 57 -1.549 4.980 -8.038 1.00 0.00 C ATOM 617 O THR A 57 -0.429 4.961 -7.525 1.00 0.00 O ATOM 618 CB THR A 57 -2.782 7.161 -8.208 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.491 7.747 -8.426 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.657 8.151 -7.451 1.00 0.00 C ATOM 0 H THR A 57 -2.149 7.019 -5.775 1.00 0.00 H new ATOM 0 HA THR A 57 -3.608 5.326 -7.515 1.00 0.00 H new ATOM 0 HB THR A 57 -3.246 6.936 -9.168 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.592 8.586 -8.922 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.734 9.078 -8.020 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.651 7.726 -7.313 1.00 0.00 H new ATOM 0 HG23 THR A 57 -3.213 8.359 -6.478 1.00 0.00 H new ATOM 628 N VAL A 58 -1.870 4.251 -9.101 1.00 0.00 N ATOM 629 CA VAL A 58 -0.913 3.325 -9.701 1.00 0.00 C ATOM 630 C VAL A 58 0.405 4.030 -10.028 1.00 0.00 C ATOM 631 O VAL A 58 1.477 3.526 -9.700 1.00 0.00 O ATOM 632 CB VAL A 58 -1.474 2.681 -10.988 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.474 1.704 -11.591 1.00 0.00 C ATOM 634 CG2 VAL A 58 -2.795 1.986 -10.704 1.00 0.00 C ATOM 0 H VAL A 58 -2.779 4.282 -9.563 1.00 0.00 H new ATOM 0 HA VAL A 58 -0.731 2.541 -8.965 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.649 3.475 -11.714 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -0.894 1.265 -12.496 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.447 2.232 -11.838 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.258 0.914 -10.871 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -3.175 1.538 -11.622 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -2.643 1.208 -9.956 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.516 2.713 -10.330 1.00 0.00 H new ATOM 644 N GLN A 59 0.314 5.205 -10.651 1.00 0.00 N ATOM 645 CA GLN A 59 1.510 5.966 -10.998 1.00 0.00 C ATOM 646 C GLN A 59 2.287 6.366 -9.756 1.00 0.00 C ATOM 647 O GLN A 59 3.467 6.045 -9.618 1.00 0.00 O ATOM 648 CB GLN A 59 1.153 7.240 -11.761 1.00 0.00 C ATOM 649 CG GLN A 59 2.316 8.224 -11.812 1.00 0.00 C ATOM 650 CD GLN A 59 1.889 9.647 -12.094 1.00 0.00 C ATOM 651 OE1 GLN A 59 0.923 9.894 -12.815 1.00 0.00 O ATOM 652 NE2 GLN A 59 2.588 10.592 -11.487 1.00 0.00 N ATOM 0 H GLN A 59 -0.565 5.645 -10.922 1.00 0.00 H new ATOM 0 HA GLN A 59 2.121 5.316 -11.625 1.00 0.00 H new ATOM 0 HB2 GLN A 59 0.853 6.982 -12.776 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.295 7.717 -11.287 1.00 0.00 H new ATOM 0 HG2 GLN A 59 2.849 8.194 -10.862 1.00 0.00 H new ATOM 0 HG3 GLN A 59 3.019 7.904 -12.582 1.00 0.00 H new ATOM 0 HE21 GLN A 59 3.382 10.340 -10.898 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.333 11.572 -11.608 1.00 0.00 H new ATOM 661 N GLN A 60 1.609 7.050 -8.846 1.00 0.00 N ATOM 662 CA GLN A 60 2.273 7.624 -7.692 1.00 0.00 C ATOM 663 C GLN A 60 2.851 6.533 -6.812 1.00 0.00 C ATOM 664 O GLN A 60 3.970 6.634 -6.345 1.00 0.00 O ATOM 665 CB GLN A 60 1.298 8.484 -6.891 1.00 0.00 C ATOM 666 CG GLN A 60 1.947 9.232 -5.741 1.00 0.00 C ATOM 667 CD GLN A 60 0.938 9.976 -4.892 1.00 0.00 C ATOM 668 OE1 GLN A 60 -0.206 9.546 -4.744 1.00 0.00 O ATOM 669 NE2 GLN A 60 1.353 11.100 -4.334 1.00 0.00 N ATOM 0 H GLN A 60 0.604 7.219 -8.886 1.00 0.00 H new ATOM 0 HA GLN A 60 3.089 8.254 -8.045 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.827 9.203 -7.561 1.00 0.00 H new ATOM 0 HB3 GLN A 60 0.505 7.848 -6.498 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.494 8.527 -5.115 1.00 0.00 H new ATOM 0 HG3 GLN A 60 2.676 9.939 -6.137 1.00 0.00 H new ATOM 0 HE21 GLN A 60 2.310 11.420 -4.483 1.00 0.00 H new ATOM 0 HE22 GLN A 60 0.716 11.647 -3.755 1.00 0.00 H new ATOM 678 N CYS A 61 2.091 5.478 -6.604 1.00 0.00 N ATOM 679 CA CYS A 61 2.575 4.368 -5.806 1.00 0.00 C ATOM 680 C CYS A 61 3.763 3.711 -6.500 1.00 0.00 C ATOM 681 O CYS A 61 4.636 3.176 -5.845 1.00 0.00 O ATOM 682 CB CYS A 61 1.469 3.345 -5.553 1.00 0.00 C ATOM 683 SG CYS A 61 1.740 2.302 -4.087 1.00 0.00 S ATOM 0 H CYS A 61 1.146 5.364 -6.971 1.00 0.00 H new ATOM 0 HA CYS A 61 2.896 4.754 -4.839 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.521 3.871 -5.440 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.375 2.704 -6.429 1.00 0.00 H new ATOM 688 N ALA A 62 3.782 3.729 -7.828 1.00 0.00 N ATOM 689 CA ALA A 62 4.923 3.189 -8.561 1.00 0.00 C ATOM 690 C ALA A 62 6.161 4.071 -8.386 1.00 0.00 C ATOM 691 O ALA A 62 7.275 3.568 -8.229 1.00 0.00 O ATOM 692 CB ALA A 62 4.591 3.041 -10.037 1.00 0.00 C ATOM 0 H ALA A 62 3.035 4.105 -8.412 1.00 0.00 H new ATOM 0 HA ALA A 62 5.145 2.204 -8.150 1.00 0.00 H new ATOM 0 HB1 ALA A 62 5.455 2.637 -10.565 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.745 2.364 -10.153 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.335 4.016 -10.452 1.00 0.00 H new ATOM 698 N GLU A 63 5.963 5.384 -8.403 1.00 0.00 N ATOM 699 CA GLU A 63 7.076 6.309 -8.271 1.00 0.00 C ATOM 700 C GLU A 63 7.603 6.321 -6.826 1.00 0.00 C ATOM 701 O GLU A 63 8.817 6.340 -6.592 1.00 0.00 O ATOM 702 CB GLU A 63 6.658 7.697 -8.774 1.00 0.00 C ATOM 703 CG GLU A 63 5.665 8.405 -7.899 1.00 0.00 C ATOM 704 CD GLU A 63 5.177 9.710 -8.500 1.00 0.00 C ATOM 705 OE1 GLU A 63 4.242 9.671 -9.336 1.00 0.00 O ATOM 706 OE2 GLU A 63 5.721 10.772 -8.143 1.00 0.00 O ATOM 0 H GLU A 63 5.050 5.827 -8.506 1.00 0.00 H new ATOM 0 HA GLU A 63 7.908 5.979 -8.894 1.00 0.00 H new ATOM 0 HB2 GLU A 63 7.548 8.319 -8.867 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.234 7.595 -9.773 1.00 0.00 H new ATOM 0 HG2 GLU A 63 4.812 7.750 -7.722 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.120 8.605 -6.929 1.00 0.00 H new ATOM 713 N VAL A 64 6.690 6.239 -5.861 1.00 0.00 N ATOM 714 CA VAL A 64 7.059 6.118 -4.483 1.00 0.00 C ATOM 715 C VAL A 64 7.586 4.710 -4.192 1.00 0.00 C ATOM 716 O VAL A 64 8.344 4.487 -3.250 1.00 0.00 O ATOM 717 CB VAL A 64 5.852 6.440 -3.600 1.00 0.00 C ATOM 718 CG1 VAL A 64 5.244 7.785 -3.958 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.839 5.338 -3.657 1.00 0.00 C ATOM 0 H VAL A 64 5.684 6.256 -6.027 1.00 0.00 H new ATOM 0 HA VAL A 64 7.857 6.827 -4.261 1.00 0.00 H new ATOM 0 HB VAL A 64 6.200 6.513 -2.570 1.00 0.00 H new ATOM 0 HG11 VAL A 64 4.389 7.982 -3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 64 5.989 8.569 -3.823 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.917 7.771 -4.998 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.991 5.590 -3.021 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.497 5.211 -4.684 1.00 0.00 H new ATOM 0 HG23 VAL A 64 5.291 4.410 -3.307 1.00 0.00 H new ATOM 729 N LEU A 65 7.136 3.753 -4.986 1.00 0.00 N ATOM 730 CA LEU A 65 7.637 2.396 -4.890 1.00 0.00 C ATOM 731 C LEU A 65 9.146 2.414 -5.026 1.00 0.00 C ATOM 732 O LEU A 65 9.860 1.811 -4.231 1.00 0.00 O ATOM 733 CB LEU A 65 7.034 1.524 -5.997 1.00 0.00 C ATOM 734 CG LEU A 65 7.292 0.026 -5.878 1.00 0.00 C ATOM 735 CD1 LEU A 65 6.533 -0.537 -4.696 1.00 0.00 C ATOM 736 CD2 LEU A 65 6.890 -0.688 -7.158 1.00 0.00 C ATOM 0 H LEU A 65 6.425 3.892 -5.704 1.00 0.00 H new ATOM 0 HA LEU A 65 7.354 1.979 -3.923 1.00 0.00 H new ATOM 0 HB2 LEU A 65 5.956 1.687 -6.015 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.425 1.866 -6.956 1.00 0.00 H new ATOM 0 HG LEU A 65 8.358 -0.134 -5.719 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.723 -1.608 -4.618 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.863 -0.043 -3.783 1.00 0.00 H new ATOM 0 HD13 LEU A 65 5.465 -0.367 -4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.081 -1.756 -7.054 1.00 0.00 H new ATOM 0 HD22 LEU A 65 5.829 -0.526 -7.347 1.00 0.00 H new ATOM 0 HD23 LEU A 65 7.471 -0.295 -7.992 1.00 0.00 H new ATOM 748 N GLU A 66 9.621 3.133 -6.030 1.00 0.00 N ATOM 749 CA GLU A 66 11.040 3.169 -6.329 1.00 0.00 C ATOM 750 C GLU A 66 11.824 3.999 -5.327 1.00 0.00 C ATOM 751 O GLU A 66 12.924 3.605 -4.930 1.00 0.00 O ATOM 752 CB GLU A 66 11.275 3.669 -7.756 1.00 0.00 C ATOM 753 CG GLU A 66 12.730 3.625 -8.192 1.00 0.00 C ATOM 754 CD GLU A 66 12.924 4.100 -9.618 1.00 0.00 C ATOM 755 OE1 GLU A 66 12.858 3.258 -10.537 1.00 0.00 O ATOM 756 OE2 GLU A 66 13.144 5.314 -9.816 1.00 0.00 O ATOM 0 H GLU A 66 9.043 3.699 -6.651 1.00 0.00 H new ATOM 0 HA GLU A 66 11.412 2.147 -6.249 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.681 3.067 -8.444 1.00 0.00 H new ATOM 0 HB3 GLU A 66 10.913 4.694 -7.836 1.00 0.00 H new ATOM 0 HG2 GLU A 66 13.325 4.245 -7.522 1.00 0.00 H new ATOM 0 HG3 GLU A 66 13.103 2.605 -8.098 1.00 0.00 H new ATOM 763 N GLU A 67 11.268 5.126 -4.903 1.00 0.00 N ATOM 764 CA GLU A 67 11.975 5.992 -3.981 1.00 0.00 C ATOM 765 C GLU A 67 12.392 5.216 -2.726 1.00 0.00 C ATOM 766 O GLU A 67 13.536 5.309 -2.283 1.00 0.00 O ATOM 767 CB GLU A 67 11.103 7.180 -3.615 1.00 0.00 C ATOM 768 CG GLU A 67 9.896 6.747 -2.878 1.00 0.00 C ATOM 769 CD GLU A 67 9.065 7.899 -2.350 1.00 0.00 C ATOM 770 OE1 GLU A 67 8.360 8.541 -3.151 1.00 0.00 O ATOM 771 OE2 GLU A 67 9.117 8.153 -1.130 1.00 0.00 O ATOM 0 H GLU A 67 10.343 5.455 -5.180 1.00 0.00 H new ATOM 0 HA GLU A 67 12.879 6.360 -4.465 1.00 0.00 H new ATOM 0 HB2 GLU A 67 11.674 7.880 -3.005 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.809 7.712 -4.520 1.00 0.00 H new ATOM 0 HG2 GLU A 67 9.278 6.135 -3.536 1.00 0.00 H new ATOM 0 HG3 GLU A 67 10.197 6.114 -2.043 1.00 0.00 H new ATOM 778 N VAL A 68 11.469 4.423 -2.178 1.00 0.00 N ATOM 779 CA VAL A 68 11.761 3.660 -0.972 1.00 0.00 C ATOM 780 C VAL A 68 12.551 2.384 -1.271 1.00 0.00 C ATOM 781 O VAL A 68 13.375 1.963 -0.457 1.00 0.00 O ATOM 782 CB VAL A 68 10.482 3.306 -0.177 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.787 4.568 0.309 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.534 2.461 -1.013 1.00 0.00 C ATOM 0 H VAL A 68 10.527 4.296 -2.547 1.00 0.00 H new ATOM 0 HA VAL A 68 12.379 4.312 -0.355 1.00 0.00 H new ATOM 0 HB VAL A 68 10.778 2.719 0.692 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.890 4.298 0.866 1.00 0.00 H new ATOM 0 HG12 VAL A 68 10.461 5.128 0.957 1.00 0.00 H new ATOM 0 HG13 VAL A 68 9.511 5.184 -0.547 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.644 2.227 -0.429 1.00 0.00 H new ATOM 0 HG22 VAL A 68 9.246 3.014 -1.907 1.00 0.00 H new ATOM 0 HG23 VAL A 68 10.031 1.535 -1.303 1.00 0.00 H new ATOM 794 N THR A 69 12.315 1.768 -2.429 1.00 0.00 N ATOM 795 CA THR A 69 13.004 0.531 -2.755 1.00 0.00 C ATOM 796 C THR A 69 14.482 0.779 -3.030 1.00 0.00 C ATOM 797 O THR A 69 15.318 -0.092 -2.798 1.00 0.00 O ATOM 798 CB THR A 69 12.367 -0.196 -3.947 1.00 0.00 C ATOM 799 OG1 THR A 69 12.098 0.722 -5.004 1.00 0.00 O ATOM 800 CG2 THR A 69 11.086 -0.905 -3.529 1.00 0.00 C ATOM 0 H THR A 69 11.665 2.101 -3.141 1.00 0.00 H new ATOM 0 HA THR A 69 12.908 -0.113 -1.881 1.00 0.00 H new ATOM 0 HB THR A 69 13.074 -0.945 -4.303 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.166 1.020 -4.949 1.00 0.00 H new ATOM 0 HG21 THR A 69 10.653 -1.413 -4.391 1.00 0.00 H new ATOM 0 HG22 THR A 69 11.312 -1.636 -2.753 1.00 0.00 H new ATOM 0 HG23 THR A 69 10.375 -0.174 -3.144 1.00 0.00 H new ATOM 808 N ALA A 70 14.799 1.984 -3.499 1.00 0.00 N ATOM 809 CA ALA A 70 16.189 2.361 -3.728 1.00 0.00 C ATOM 810 C ALA A 70 16.930 2.511 -2.404 1.00 0.00 C ATOM 811 O ALA A 70 18.158 2.464 -2.357 1.00 0.00 O ATOM 812 CB ALA A 70 16.263 3.653 -4.528 1.00 0.00 C ATOM 0 H ALA A 70 14.118 2.709 -3.726 1.00 0.00 H new ATOM 0 HA ALA A 70 16.670 1.569 -4.302 1.00 0.00 H new ATOM 0 HB1 ALA A 70 17.307 3.921 -4.691 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.770 3.514 -5.490 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.765 4.451 -3.977 1.00 0.00 H new ATOM 818 N ILE A 71 16.170 2.689 -1.329 1.00 0.00 N ATOM 819 CA ILE A 71 16.740 2.801 0.006 1.00 0.00 C ATOM 820 C ILE A 71 16.890 1.411 0.624 1.00 0.00 C ATOM 821 O ILE A 71 17.667 1.208 1.556 1.00 0.00 O ATOM 822 CB ILE A 71 15.859 3.672 0.930 1.00 0.00 C ATOM 823 CG1 ILE A 71 15.363 4.913 0.186 1.00 0.00 C ATOM 824 CG2 ILE A 71 16.639 4.079 2.175 1.00 0.00 C ATOM 825 CD1 ILE A 71 14.393 5.758 0.987 1.00 0.00 C ATOM 0 H ILE A 71 15.153 2.759 -1.358 1.00 0.00 H new ATOM 0 HA ILE A 71 17.715 3.278 -0.090 1.00 0.00 H new ATOM 0 HB ILE A 71 14.994 3.084 1.236 1.00 0.00 H new ATOM 0 HG12 ILE A 71 16.221 5.526 -0.092 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.880 4.601 -0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 71 16.006 4.692 2.817 1.00 0.00 H new ATOM 0 HG22 ILE A 71 16.949 3.186 2.718 1.00 0.00 H new ATOM 0 HG23 ILE A 71 17.520 4.650 1.882 1.00 0.00 H new ATOM 0 HD11 ILE A 71 14.086 6.620 0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 71 13.517 5.162 1.243 1.00 0.00 H new ATOM 0 HD13 ILE A 71 14.878 6.101 1.901 1.00 0.00 H new ATOM 837 N GLY A 72 16.137 0.457 0.087 1.00 0.00 N ATOM 838 CA GLY A 72 16.210 -0.897 0.600 1.00 0.00 C ATOM 839 C GLY A 72 14.916 -1.346 1.248 1.00 0.00 C ATOM 840 O GLY A 72 14.807 -2.485 1.701 1.00 0.00 O ATOM 0 H GLY A 72 15.485 0.595 -0.685 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.459 -1.577 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.018 -0.962 1.328 1.00 0.00 H new ATOM 844 N TYR A 73 13.933 -0.456 1.294 1.00 0.00 N ATOM 845 CA TYR A 73 12.657 -0.771 1.914 1.00 0.00 C ATOM 846 C TYR A 73 11.786 -1.613 0.985 1.00 0.00 C ATOM 847 O TYR A 73 11.513 -1.214 -0.147 1.00 0.00 O ATOM 848 CB TYR A 73 11.919 0.513 2.284 1.00 0.00 C ATOM 849 CG TYR A 73 12.544 1.279 3.428 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.338 0.885 4.744 1.00 0.00 C ATOM 851 CD2 TYR A 73 13.331 2.399 3.194 1.00 0.00 C ATOM 852 CE1 TYR A 73 12.898 1.586 5.795 1.00 0.00 C ATOM 853 CE2 TYR A 73 13.897 3.104 4.240 1.00 0.00 C ATOM 854 CZ TYR A 73 13.677 2.695 5.537 1.00 0.00 C ATOM 855 OH TYR A 73 14.236 3.398 6.581 1.00 0.00 O ATOM 0 H TYR A 73 13.996 0.487 0.910 1.00 0.00 H new ATOM 0 HA TYR A 73 12.857 -1.348 2.817 1.00 0.00 H new ATOM 0 HB2 TYR A 73 11.877 1.160 1.408 1.00 0.00 H new ATOM 0 HB3 TYR A 73 10.891 0.265 2.546 1.00 0.00 H new ATOM 0 HD1 TYR A 73 11.730 0.016 4.949 1.00 0.00 H new ATOM 0 HD2 TYR A 73 13.504 2.724 2.179 1.00 0.00 H new ATOM 0 HE1 TYR A 73 12.727 1.267 6.813 1.00 0.00 H new ATOM 0 HE2 TYR A 73 14.509 3.971 4.041 1.00 0.00 H new ATOM 0 HH TYR A 73 14.756 4.150 6.228 1.00 0.00 H new ATOM 865 N PRO A 74 11.350 -2.796 1.449 1.00 0.00 N ATOM 866 CA PRO A 74 10.428 -3.656 0.703 1.00 0.00 C ATOM 867 C PRO A 74 9.092 -2.981 0.462 1.00 0.00 C ATOM 868 O PRO A 74 8.378 -2.649 1.406 1.00 0.00 O ATOM 869 CB PRO A 74 10.238 -4.858 1.629 1.00 0.00 C ATOM 870 CG PRO A 74 11.451 -4.859 2.477 1.00 0.00 C ATOM 871 CD PRO A 74 11.738 -3.413 2.727 1.00 0.00 C ATOM 0 HA PRO A 74 10.816 -3.910 -0.283 1.00 0.00 H new ATOM 0 HB2 PRO A 74 9.333 -4.760 2.229 1.00 0.00 H new ATOM 0 HB3 PRO A 74 10.147 -5.786 1.064 1.00 0.00 H new ATOM 0 HG2 PRO A 74 11.282 -5.397 3.410 1.00 0.00 H new ATOM 0 HG3 PRO A 74 12.286 -5.348 1.974 1.00 0.00 H new ATOM 0 HD2 PRO A 74 11.157 -3.021 3.562 1.00 0.00 H new ATOM 0 HD3 PRO A 74 12.789 -3.240 2.961 1.00 0.00 H new ATOM 879 N ALA A 75 8.762 -2.774 -0.797 1.00 0.00 N ATOM 880 CA ALA A 75 7.508 -2.135 -1.149 1.00 0.00 C ATOM 881 C ALA A 75 6.825 -2.876 -2.289 1.00 0.00 C ATOM 882 O ALA A 75 7.489 -3.481 -3.131 1.00 0.00 O ATOM 883 CB ALA A 75 7.745 -0.679 -1.516 1.00 0.00 C ATOM 0 H ALA A 75 9.343 -3.038 -1.593 1.00 0.00 H new ATOM 0 HA ALA A 75 6.847 -2.170 -0.283 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.796 -0.211 -1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 75 8.185 -0.157 -0.667 1.00 0.00 H new ATOM 0 HB3 ALA A 75 8.424 -0.624 -2.367 1.00 0.00 H new ATOM 889 N LYS A 76 5.500 -2.838 -2.301 1.00 0.00 N ATOM 890 CA LYS A 76 4.721 -3.486 -3.351 1.00 0.00 C ATOM 891 C LYS A 76 3.408 -2.762 -3.597 1.00 0.00 C ATOM 892 O LYS A 76 2.525 -2.761 -2.741 1.00 0.00 O ATOM 893 CB LYS A 76 4.417 -4.945 -2.993 1.00 0.00 C ATOM 894 CG LYS A 76 4.278 -5.193 -1.497 1.00 0.00 C ATOM 895 CD LYS A 76 3.680 -6.558 -1.200 1.00 0.00 C ATOM 896 CE LYS A 76 2.212 -6.619 -1.595 1.00 0.00 C ATOM 897 NZ LYS A 76 1.600 -7.934 -1.266 1.00 0.00 N ATOM 0 H LYS A 76 4.939 -2.364 -1.593 1.00 0.00 H new ATOM 0 HA LYS A 76 5.326 -3.450 -4.257 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.495 -5.247 -3.489 1.00 0.00 H new ATOM 0 HB3 LYS A 76 5.212 -5.579 -3.385 1.00 0.00 H new ATOM 0 HG2 LYS A 76 5.257 -5.115 -1.024 1.00 0.00 H new ATOM 0 HG3 LYS A 76 3.649 -4.418 -1.058 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.236 -7.325 -1.739 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.782 -6.778 -0.137 1.00 0.00 H new ATOM 0 HE2 LYS A 76 1.666 -5.827 -1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.116 -6.432 -2.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 0.632 -7.788 -0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 1.572 -8.527 -2.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 2.167 -8.407 -0.534 1.00 0.00 H new ATOM 911 N CYS A 77 3.278 -2.154 -4.767 1.00 0.00 N ATOM 912 CA CYS A 77 1.993 -1.609 -5.162 1.00 0.00 C ATOM 913 C CYS A 77 1.339 -2.532 -6.179 1.00 0.00 C ATOM 914 O CYS A 77 1.582 -2.429 -7.385 1.00 0.00 O ATOM 915 CB CYS A 77 2.124 -0.198 -5.736 1.00 0.00 C ATOM 916 SG CYS A 77 3.099 0.923 -4.692 1.00 0.00 S ATOM 0 H CYS A 77 4.030 -2.028 -5.445 1.00 0.00 H new ATOM 0 HA CYS A 77 1.368 -1.540 -4.272 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.586 -0.257 -6.722 1.00 0.00 H new ATOM 0 HB3 CYS A 77 1.128 0.223 -5.875 1.00 0.00 H new ATOM 921 N CYS A 78 0.525 -3.448 -5.689 1.00 0.00 N ATOM 922 CA CYS A 78 -0.145 -4.386 -6.577 1.00 0.00 C ATOM 923 C CYS A 78 -1.631 -4.058 -6.684 1.00 0.00 C ATOM 924 O CYS A 78 -2.177 -3.347 -5.842 1.00 0.00 O ATOM 925 CB CYS A 78 0.059 -5.813 -6.070 1.00 0.00 C ATOM 926 SG CYS A 78 -0.248 -6.010 -4.287 1.00 0.00 S ATOM 0 H CYS A 78 0.312 -3.564 -4.698 1.00 0.00 H new ATOM 0 HA CYS A 78 0.289 -4.301 -7.573 1.00 0.00 H new ATOM 0 HB2 CYS A 78 -0.603 -6.482 -6.619 1.00 0.00 H new ATOM 0 HB3 CYS A 78 1.080 -6.124 -6.290 1.00 0.00 H new ATOM 931 N CYS A 79 -2.271 -4.554 -7.737 1.00 0.00 N ATOM 932 CA CYS A 79 -3.665 -4.221 -7.989 1.00 0.00 C ATOM 933 C CYS A 79 -4.568 -5.423 -7.740 1.00 0.00 C ATOM 934 O CYS A 79 -4.660 -6.330 -8.569 1.00 0.00 O ATOM 935 CB CYS A 79 -3.829 -3.713 -9.423 1.00 0.00 C ATOM 936 SG CYS A 79 -3.084 -4.789 -10.673 1.00 0.00 S ATOM 0 H CYS A 79 -1.851 -5.182 -8.423 1.00 0.00 H new ATOM 0 HA CYS A 79 -3.962 -3.432 -7.298 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -4.892 -3.603 -9.640 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -3.384 -2.721 -9.500 1.00 0.00 H new ATOM 0 HG CYS A 79 -3.413 -6.024 -10.435 1.00 0.00 H new ATOM 942 N GLU A 80 -5.214 -5.409 -6.584 1.00 0.00 N ATOM 943 CA GLU A 80 -6.117 -6.467 -6.150 1.00 0.00 C ATOM 944 C GLU A 80 -6.643 -6.082 -4.778 1.00 0.00 C ATOM 945 O GLU A 80 -5.960 -5.355 -4.046 1.00 0.00 O ATOM 946 CB GLU A 80 -5.385 -7.816 -6.079 1.00 0.00 C ATOM 947 CG GLU A 80 -6.268 -8.988 -5.674 1.00 0.00 C ATOM 948 CD GLU A 80 -5.592 -9.900 -4.668 1.00 0.00 C ATOM 949 OE1 GLU A 80 -4.361 -10.086 -4.760 1.00 0.00 O ATOM 950 OE2 GLU A 80 -6.288 -10.428 -3.773 1.00 0.00 O ATOM 0 H GLU A 80 -5.125 -4.650 -5.909 1.00 0.00 H new ATOM 0 HA GLU A 80 -6.936 -6.578 -6.861 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -4.944 -8.028 -7.053 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -4.563 -7.733 -5.368 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -7.198 -8.609 -5.250 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -6.533 -9.563 -6.561 1.00 0.00 H new ATOM 957 N ASP A 81 -7.841 -6.532 -4.421 1.00 0.00 N ATOM 958 CA ASP A 81 -8.362 -6.152 -3.118 1.00 0.00 C ATOM 959 C ASP A 81 -7.495 -6.728 -2.029 1.00 0.00 C ATOM 960 O ASP A 81 -7.137 -7.906 -2.056 1.00 0.00 O ATOM 961 CB ASP A 81 -9.805 -6.608 -2.882 1.00 0.00 C ATOM 962 CG ASP A 81 -10.810 -5.896 -3.768 1.00 0.00 C ATOM 963 OD1 ASP A 81 -10.632 -4.690 -4.024 1.00 0.00 O ATOM 964 OD2 ASP A 81 -11.811 -6.523 -4.175 1.00 0.00 O ATOM 0 H ASP A 81 -8.443 -7.131 -4.985 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.352 -5.062 -3.096 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -9.873 -7.682 -3.057 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.067 -6.438 -1.838 1.00 0.00 H new ATOM 969 N LEU A 82 -7.151 -5.878 -1.077 1.00 0.00 N ATOM 970 CA LEU A 82 -6.447 -6.297 0.124 1.00 0.00 C ATOM 971 C LEU A 82 -5.057 -6.828 -0.227 1.00 0.00 C ATOM 972 O LEU A 82 -4.413 -7.470 0.597 1.00 0.00 O ATOM 973 CB LEU A 82 -7.238 -7.387 0.889 1.00 0.00 C ATOM 974 CG LEU A 82 -8.757 -7.169 1.084 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.133 -5.696 1.123 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.558 -7.929 0.043 1.00 0.00 C ATOM 0 H LEU A 82 -7.351 -4.879 -1.114 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.349 -5.423 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.099 -8.332 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.786 -7.500 1.874 1.00 0.00 H new ATOM 0 HG LEU A 82 -9.014 -7.576 2.062 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.210 -5.599 1.262 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.615 -5.210 1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -8.844 -5.222 0.185 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.622 -7.757 0.205 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.282 -7.582 -0.953 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.346 -8.995 0.128 1.00 0.00 H new ATOM 988 N CYS A 83 -4.586 -6.513 -1.437 1.00 0.00 N ATOM 989 CA CYS A 83 -3.339 -7.088 -1.955 1.00 0.00 C ATOM 990 C CYS A 83 -2.133 -6.724 -1.090 1.00 0.00 C ATOM 991 O CYS A 83 -1.090 -7.380 -1.164 1.00 0.00 O ATOM 992 CB CYS A 83 -3.089 -6.621 -3.393 1.00 0.00 C ATOM 993 SG CYS A 83 -1.680 -7.444 -4.208 1.00 0.00 S ATOM 0 H CYS A 83 -5.047 -5.865 -2.076 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.458 -8.171 -1.933 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -3.989 -6.796 -3.982 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -2.915 -5.545 -3.389 1.00 0.00 H new ATOM 998 N ASN A 84 -2.280 -5.686 -0.273 1.00 0.00 N ATOM 999 CA ASN A 84 -1.188 -5.250 0.588 1.00 0.00 C ATOM 1000 C ASN A 84 -0.773 -6.382 1.547 1.00 0.00 C ATOM 1001 O ASN A 84 0.182 -7.098 1.253 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.570 -3.963 1.344 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.899 -4.068 2.068 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.987 -3.758 1.381 1.00 0.00 O flip ATOM 1005 ND2 ASN A 84 -2.949 -4.429 3.234 1.00 0.00 N flip ATOM 0 H ASN A 84 -3.135 -5.137 -0.189 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.323 -5.014 -0.032 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.788 -3.727 2.066 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -1.613 -3.134 0.638 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -2.090 -4.660 3.734 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -3.849 -4.499 3.708 1.00 0.00 H new