USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 Single : A 5 THR OG1 : rot -83:sc= 1.25 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0615 F(o=-4.3!,f=-0.061) USER MOD Single : A 20 THR OG1 : rot -177:sc= -0.65 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 130:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 160:sc= -0.0918 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -166:sc=-0.00678 (180deg=-0.104) USER MOD Single : A 39 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.0581 USER MOD Single : A 44 THR OG1 : rot 114:sc= 0.226 USER MOD Single : A 46 ASN : amide:sc= -0.234 K(o=-0.23,f=-6.2!) USER MOD Single : A 47 TYR OH : rot -3:sc= 0.76 USER MOD Single : A 52 LYS NZ :NH3+ 165:sc= 1.35 (180deg=1.22) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 5 8.441 0.788 -1.222 1.00 0.00 N ATOM 65 CA THR A 5 7.670 -0.229 -1.907 1.00 0.00 C ATOM 66 C THR A 5 8.547 -1.269 -2.607 1.00 0.00 C ATOM 67 O THR A 5 9.724 -1.029 -2.888 1.00 0.00 O ATOM 68 CB THR A 5 6.738 0.448 -2.903 1.00 0.00 C ATOM 69 OG1 THR A 5 7.453 1.359 -3.726 1.00 0.00 O ATOM 70 CG2 THR A 5 5.621 1.217 -2.232 1.00 0.00 C ATOM 0 HA THR A 5 7.093 -0.775 -1.160 1.00 0.00 H new ATOM 0 HB THR A 5 6.307 -0.358 -3.496 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.554 2.214 -3.257 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.989 1.678 -2.991 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.023 0.536 -1.627 1.00 0.00 H new ATOM 0 HG23 THR A 5 6.045 1.992 -1.594 1.00 0.00 H new ATOM 78 N VAL A 6 7.942 -2.425 -2.885 1.00 0.00 N ATOM 79 CA VAL A 6 8.631 -3.533 -3.555 1.00 0.00 C ATOM 80 C VAL A 6 7.839 -3.981 -4.753 1.00 0.00 C ATOM 81 O VAL A 6 8.119 -4.990 -5.397 1.00 0.00 O ATOM 82 CB VAL A 6 8.774 -4.755 -2.641 1.00 0.00 C ATOM 83 CG1 VAL A 6 10.023 -5.550 -2.962 1.00 0.00 C ATOM 84 CG2 VAL A 6 8.726 -4.359 -1.181 1.00 0.00 C ATOM 0 H VAL A 6 6.968 -2.621 -2.655 1.00 0.00 H new ATOM 0 HA VAL A 6 9.617 -3.162 -3.835 1.00 0.00 H new ATOM 0 HB VAL A 6 7.921 -5.406 -2.832 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.090 -6.408 -2.293 1.00 0.00 H new ATOM 0 HG12 VAL A 6 9.978 -5.897 -3.994 1.00 0.00 H new ATOM 0 HG13 VAL A 6 10.901 -4.918 -2.829 1.00 0.00 H new ATOM 0 HG21 VAL A 6 8.830 -5.248 -0.559 1.00 0.00 H new ATOM 0 HG22 VAL A 6 9.540 -3.668 -0.965 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.773 -3.876 -0.966 1.00 0.00 H new ATOM 94 N GLY A 7 6.833 -3.224 -4.997 1.00 0.00 N ATOM 95 CA GLY A 7 5.923 -3.492 -6.069 1.00 0.00 C ATOM 96 C GLY A 7 5.225 -2.240 -6.507 1.00 0.00 C ATOM 97 O GLY A 7 5.686 -1.136 -6.212 1.00 0.00 O ATOM 0 H GLY A 7 6.608 -2.389 -4.456 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.464 -3.924 -6.911 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.187 -4.230 -5.750 1.00 0.00 H new ATOM 101 N GLY A 8 4.101 -2.397 -7.179 1.00 0.00 N ATOM 102 CA GLY A 8 3.345 -1.245 -7.614 1.00 0.00 C ATOM 103 C GLY A 8 3.965 -0.521 -8.788 1.00 0.00 C ATOM 104 O GLY A 8 5.123 -0.757 -9.146 1.00 0.00 O ATOM 0 H GLY A 8 3.698 -3.299 -7.432 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.338 -1.563 -7.885 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.246 -0.550 -6.780 1.00 0.00 H new ATOM 108 N ASN A 9 3.194 0.388 -9.372 1.00 0.00 N ATOM 109 CA ASN A 9 3.662 1.188 -10.502 1.00 0.00 C ATOM 110 C ASN A 9 4.621 2.291 -10.050 1.00 0.00 C ATOM 111 O ASN A 9 5.228 2.970 -10.879 1.00 0.00 O ATOM 112 CB ASN A 9 2.482 1.788 -11.294 1.00 0.00 C ATOM 113 CG ASN A 9 1.451 2.534 -10.462 1.00 0.00 C ATOM 114 OD1 ASN A 9 1.667 2.606 -9.169 1.00 0.00 O flip ATOM 115 ND2 ASN A 9 0.462 3.039 -10.992 1.00 0.00 N flip ATOM 0 H ASN A 9 2.238 0.592 -9.082 1.00 0.00 H new ATOM 0 HA ASN A 9 4.209 0.517 -11.164 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.880 2.470 -12.045 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.979 0.983 -11.829 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.329 2.962 -12.000 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.224 3.535 -10.423 1.00 0.00 H new ATOM 147 N ALA A 13 8.948 4.433 -4.283 1.00 0.00 N ATOM 148 CA ALA A 13 8.297 5.406 -3.409 1.00 0.00 C ATOM 149 C ALA A 13 7.826 4.749 -2.121 1.00 0.00 C ATOM 150 O ALA A 13 7.485 3.570 -2.114 1.00 0.00 O ATOM 151 CB ALA A 13 7.124 6.061 -4.125 1.00 0.00 C ATOM 0 HA ALA A 13 9.027 6.174 -3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 13 6.650 6.783 -3.461 1.00 0.00 H new ATOM 0 HB2 ALA A 13 7.482 6.571 -5.019 1.00 0.00 H new ATOM 0 HB3 ALA A 13 6.399 5.298 -4.409 1.00 0.00 H new ATOM 157 N PRO A 14 7.807 5.494 -1.007 1.00 0.00 N ATOM 158 CA PRO A 14 7.374 4.960 0.277 1.00 0.00 C ATOM 159 C PRO A 14 5.855 4.962 0.421 1.00 0.00 C ATOM 160 O PRO A 14 5.162 5.801 -0.160 1.00 0.00 O ATOM 161 CB PRO A 14 8.014 5.915 1.284 1.00 0.00 C ATOM 162 CG PRO A 14 8.130 7.222 0.564 1.00 0.00 C ATOM 163 CD PRO A 14 8.214 6.911 -0.912 1.00 0.00 C ATOM 0 HA PRO A 14 7.667 3.919 0.412 1.00 0.00 H new ATOM 0 HB2 PRO A 14 7.401 6.012 2.180 1.00 0.00 H new ATOM 0 HB3 PRO A 14 8.991 5.553 1.604 1.00 0.00 H new ATOM 0 HG2 PRO A 14 7.269 7.856 0.776 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.015 7.766 0.894 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.554 7.555 -1.493 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.224 7.062 -1.294 1.00 0.00 H new ATOM 171 N CYS A 15 5.337 4.027 1.195 1.00 0.00 N ATOM 172 CA CYS A 15 3.901 3.935 1.413 1.00 0.00 C ATOM 173 C CYS A 15 3.452 4.987 2.429 1.00 0.00 C ATOM 174 O CYS A 15 4.129 5.216 3.433 1.00 0.00 O ATOM 175 CB CYS A 15 3.537 2.534 1.905 1.00 0.00 C ATOM 176 SG CYS A 15 3.911 1.216 0.705 1.00 0.00 S ATOM 0 H CYS A 15 5.886 3.320 1.684 1.00 0.00 H new ATOM 0 HA CYS A 15 3.388 4.122 0.470 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.075 2.333 2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.473 2.507 2.142 1.00 0.00 H new ATOM 181 N VAL A 16 2.315 5.627 2.169 1.00 0.00 N ATOM 182 CA VAL A 16 1.788 6.652 3.067 1.00 0.00 C ATOM 183 C VAL A 16 0.606 6.120 3.870 1.00 0.00 C ATOM 184 O VAL A 16 -0.423 5.754 3.302 1.00 0.00 O ATOM 185 CB VAL A 16 1.333 7.911 2.289 1.00 0.00 C ATOM 186 CG1 VAL A 16 0.852 8.999 3.245 1.00 0.00 C ATOM 187 CG2 VAL A 16 2.451 8.430 1.394 1.00 0.00 C ATOM 0 H VAL A 16 1.741 5.454 1.344 1.00 0.00 H new ATOM 0 HA VAL A 16 2.599 6.924 3.743 1.00 0.00 H new ATOM 0 HB VAL A 16 0.495 7.628 1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.538 9.873 2.674 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.010 8.625 3.828 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.664 9.278 3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.107 9.315 0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.316 8.689 2.005 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.732 7.658 0.678 1.00 0.00 H new ATOM 197 N PHE A 17 0.748 6.085 5.188 1.00 0.00 N ATOM 198 CA PHE A 17 -0.313 5.611 6.051 1.00 0.00 C ATOM 199 C PHE A 17 -0.881 6.767 6.862 1.00 0.00 C ATOM 200 O PHE A 17 -0.149 7.688 7.235 1.00 0.00 O ATOM 201 CB PHE A 17 0.196 4.530 7.003 1.00 0.00 C ATOM 202 CG PHE A 17 0.780 3.323 6.325 1.00 0.00 C ATOM 203 CD1 PHE A 17 2.080 3.339 5.864 1.00 0.00 C ATOM 204 CD2 PHE A 17 0.028 2.178 6.149 1.00 0.00 C ATOM 205 CE1 PHE A 17 2.629 2.235 5.243 1.00 0.00 C ATOM 206 CE2 PHE A 17 0.568 1.068 5.529 1.00 0.00 C ATOM 207 CZ PHE A 17 1.873 1.090 5.074 1.00 0.00 C ATOM 0 H PHE A 17 1.592 6.381 5.679 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.093 5.184 5.421 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.953 4.966 7.655 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -0.628 4.209 7.641 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.678 4.229 5.991 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.993 2.150 6.500 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.649 2.266 4.889 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.032 0.179 5.399 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.298 0.222 4.592 1.00 0.00 H new ATOM 217 N PRO A 18 -2.190 6.742 7.155 1.00 0.00 N ATOM 218 CA PRO A 18 -3.088 5.672 6.733 1.00 0.00 C ATOM 219 C PRO A 18 -3.581 5.867 5.303 1.00 0.00 C ATOM 220 O PRO A 18 -4.008 6.963 4.932 1.00 0.00 O ATOM 221 CB PRO A 18 -4.270 5.778 7.709 1.00 0.00 C ATOM 222 CG PRO A 18 -4.005 6.972 8.577 1.00 0.00 C ATOM 223 CD PRO A 18 -2.906 7.761 7.920 1.00 0.00 C ATOM 0 HA PRO A 18 -2.591 4.702 6.747 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.209 5.893 7.168 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -4.357 4.873 8.311 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.904 7.579 8.683 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.710 6.662 9.579 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.301 8.547 7.276 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -2.261 8.244 8.654 1.00 0.00 H new ATOM 231 N PHE A 19 -3.551 4.799 4.516 1.00 0.00 N ATOM 232 CA PHE A 19 -4.031 4.872 3.143 1.00 0.00 C ATOM 233 C PHE A 19 -5.342 4.122 3.029 1.00 0.00 C ATOM 234 O PHE A 19 -5.454 2.977 3.440 1.00 0.00 O ATOM 235 CB PHE A 19 -3.021 4.320 2.130 1.00 0.00 C ATOM 236 CG PHE A 19 -2.770 2.835 2.211 1.00 0.00 C ATOM 237 CD1 PHE A 19 -2.014 2.295 3.235 1.00 0.00 C ATOM 238 CD2 PHE A 19 -3.298 1.982 1.255 1.00 0.00 C ATOM 239 CE1 PHE A 19 -1.786 0.937 3.304 1.00 0.00 C ATOM 240 CE2 PHE A 19 -3.075 0.622 1.319 1.00 0.00 C ATOM 241 CZ PHE A 19 -2.317 0.098 2.345 1.00 0.00 C ATOM 0 H PHE A 19 -3.204 3.883 4.800 1.00 0.00 H new ATOM 0 HA PHE A 19 -4.174 5.925 2.902 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.372 4.558 1.126 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -2.073 4.840 2.268 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.597 2.945 3.990 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -3.892 2.387 0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.192 0.530 4.109 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.493 -0.031 0.567 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.139 -0.966 2.398 1.00 0.00 H new ATOM 251 N THR A 20 -6.338 4.771 2.491 1.00 0.00 N ATOM 252 CA THR A 20 -7.642 4.150 2.360 1.00 0.00 C ATOM 253 C THR A 20 -7.791 3.450 1.017 1.00 0.00 C ATOM 254 O THR A 20 -7.570 4.047 -0.042 1.00 0.00 O ATOM 255 CB THR A 20 -8.730 5.215 2.543 1.00 0.00 C ATOM 256 OG1 THR A 20 -8.658 5.780 3.842 1.00 0.00 O ATOM 257 CG2 THR A 20 -10.142 4.706 2.332 1.00 0.00 C ATOM 0 H THR A 20 -6.280 5.725 2.136 1.00 0.00 H new ATOM 0 HA THR A 20 -7.747 3.389 3.133 1.00 0.00 H new ATOM 0 HB THR A 20 -8.529 5.957 1.771 1.00 0.00 H new ATOM 0 HG1 THR A 20 -9.387 6.424 3.959 1.00 0.00 H new ATOM 0 HG21 THR A 20 -10.849 5.522 2.480 1.00 0.00 H new ATOM 0 HG22 THR A 20 -10.242 4.319 1.318 1.00 0.00 H new ATOM 0 HG23 THR A 20 -10.352 3.910 3.046 1.00 0.00 H new ATOM 265 N PHE A 21 -8.172 2.179 1.073 1.00 0.00 N ATOM 266 CA PHE A 21 -8.371 1.387 -0.123 1.00 0.00 C ATOM 267 C PHE A 21 -9.764 0.837 -0.141 1.00 0.00 C ATOM 268 O PHE A 21 -10.211 0.250 0.845 1.00 0.00 O ATOM 269 CB PHE A 21 -7.429 0.197 -0.161 1.00 0.00 C ATOM 270 CG PHE A 21 -7.402 -0.555 -1.469 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.806 -0.009 -2.584 1.00 0.00 C ATOM 272 CD2 PHE A 21 -7.942 -1.830 -1.569 1.00 0.00 C ATOM 273 CE1 PHE A 21 -6.733 -0.711 -3.770 1.00 0.00 C ATOM 274 CE2 PHE A 21 -7.879 -2.533 -2.759 1.00 0.00 C ATOM 275 CZ PHE A 21 -7.268 -1.974 -3.859 1.00 0.00 C ATOM 0 H PHE A 21 -8.349 1.677 1.943 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.185 2.040 -0.976 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.420 0.544 0.062 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.710 -0.495 0.633 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -6.389 0.986 -2.529 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.416 -2.278 -0.708 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -6.254 -0.267 -4.630 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -8.310 -3.521 -2.825 1.00 0.00 H new ATOM 0 HZ PHE A 21 -7.209 -2.525 -4.786 1.00 0.00 H new ATOM 285 N LEU A 22 -10.389 0.939 -1.294 1.00 0.00 N ATOM 286 CA LEU A 22 -11.683 0.392 -1.556 1.00 0.00 C ATOM 287 C LEU A 22 -12.622 0.438 -0.361 1.00 0.00 C ATOM 288 O LEU A 22 -13.314 -0.528 -0.047 1.00 0.00 O ATOM 289 CB LEU A 22 -11.412 -0.995 -2.048 1.00 0.00 C ATOM 290 CG LEU A 22 -10.999 -1.063 -3.511 1.00 0.00 C ATOM 291 CD1 LEU A 22 -12.172 -0.772 -4.358 1.00 0.00 C ATOM 292 CD2 LEU A 22 -9.926 -0.071 -3.875 1.00 0.00 C ATOM 0 H LEU A 22 -9.988 1.424 -2.097 1.00 0.00 H new ATOM 0 HA LEU A 22 -12.224 0.984 -2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -10.625 -1.439 -1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -12.306 -1.601 -1.905 1.00 0.00 H new ATOM 0 HG LEU A 22 -10.605 -2.066 -3.673 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -11.883 -0.819 -5.408 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -12.953 -1.507 -4.163 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -12.547 0.225 -4.129 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -9.679 -0.174 -4.932 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -10.285 0.940 -3.683 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -9.036 -0.261 -3.274 1.00 0.00 H new ATOM 304 N GLY A 23 -12.657 1.600 0.268 1.00 0.00 N ATOM 305 CA GLY A 23 -13.538 1.827 1.399 1.00 0.00 C ATOM 306 C GLY A 23 -12.908 1.690 2.784 1.00 0.00 C ATOM 307 O GLY A 23 -13.474 2.198 3.751 1.00 0.00 O ATOM 0 H GLY A 23 -12.083 2.403 0.013 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.957 2.829 1.311 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.370 1.127 1.331 1.00 0.00 H new ATOM 311 N ASN A 24 -11.778 0.995 2.927 1.00 0.00 N ATOM 312 CA ASN A 24 -11.185 0.820 4.247 1.00 0.00 C ATOM 313 C ASN A 24 -9.866 1.555 4.397 1.00 0.00 C ATOM 314 O ASN A 24 -8.995 1.477 3.534 1.00 0.00 O ATOM 315 CB ASN A 24 -10.980 -0.664 4.510 1.00 0.00 C ATOM 316 CG ASN A 24 -12.287 -1.417 4.500 1.00 0.00 C ATOM 317 OD1 ASN A 24 -13.115 -1.268 5.404 1.00 0.00 O ATOM 318 ND2 ASN A 24 -12.495 -2.209 3.459 1.00 0.00 N ATOM 0 H ASN A 24 -11.267 0.554 2.162 1.00 0.00 H new ATOM 0 HA ASN A 24 -11.873 1.247 4.977 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.315 -1.079 3.753 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.490 -0.799 5.474 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.370 -2.728 3.380 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.781 -2.300 2.737 1.00 0.00 H new ATOM 325 N LYS A 25 -9.719 2.251 5.514 1.00 0.00 N ATOM 326 CA LYS A 25 -8.516 2.980 5.817 1.00 0.00 C ATOM 327 C LYS A 25 -7.459 2.008 6.327 1.00 0.00 C ATOM 328 O LYS A 25 -7.719 1.251 7.266 1.00 0.00 O ATOM 329 CB LYS A 25 -8.848 4.012 6.882 1.00 0.00 C ATOM 330 CG LYS A 25 -10.119 4.805 6.592 1.00 0.00 C ATOM 331 CD LYS A 25 -10.449 5.761 7.726 1.00 0.00 C ATOM 332 CE LYS A 25 -9.457 6.909 7.802 1.00 0.00 C ATOM 333 NZ LYS A 25 -9.577 7.648 9.080 1.00 0.00 N ATOM 0 H LYS A 25 -10.439 2.321 6.233 1.00 0.00 H new ATOM 0 HA LYS A 25 -8.128 3.481 4.930 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.956 3.508 7.843 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.012 4.705 6.977 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.996 5.366 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.951 4.118 6.440 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.454 6.158 7.586 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.450 5.218 8.671 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.443 6.522 7.698 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.625 7.592 6.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.885 8.425 9.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.537 8.037 9.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.393 7.002 9.873 1.00 0.00 H new ATOM 347 N TYR A 26 -6.289 1.993 5.711 1.00 0.00 N ATOM 348 CA TYR A 26 -5.254 1.076 6.123 1.00 0.00 C ATOM 349 C TYR A 26 -4.108 1.796 6.792 1.00 0.00 C ATOM 350 O TYR A 26 -3.486 2.687 6.220 1.00 0.00 O ATOM 351 CB TYR A 26 -4.738 0.283 4.932 1.00 0.00 C ATOM 352 CG TYR A 26 -5.801 -0.483 4.184 1.00 0.00 C ATOM 353 CD1 TYR A 26 -6.907 -1.011 4.834 1.00 0.00 C ATOM 354 CD2 TYR A 26 -5.680 -0.704 2.826 1.00 0.00 C ATOM 355 CE1 TYR A 26 -7.855 -1.730 4.146 1.00 0.00 C ATOM 356 CE2 TYR A 26 -6.626 -1.419 2.137 1.00 0.00 C ATOM 357 CZ TYR A 26 -7.709 -1.931 2.800 1.00 0.00 C ATOM 358 OH TYR A 26 -8.652 -2.649 2.110 1.00 0.00 O ATOM 0 H TYR A 26 -6.039 2.601 4.932 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.695 0.391 6.847 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.247 0.968 4.241 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.979 -0.418 5.279 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.025 -0.855 5.896 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.826 -0.307 2.298 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.711 -2.135 4.665 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -6.517 -1.578 1.074 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.930 -2.146 1.316 1.00 0.00 H new ATOM 368 N GLU A 27 -3.828 1.387 8.003 1.00 0.00 N ATOM 369 CA GLU A 27 -2.752 1.956 8.782 1.00 0.00 C ATOM 370 C GLU A 27 -1.539 1.041 8.731 1.00 0.00 C ATOM 371 O GLU A 27 -0.434 1.407 9.133 1.00 0.00 O ATOM 372 CB GLU A 27 -3.231 2.169 10.206 1.00 0.00 C ATOM 373 CG GLU A 27 -4.323 3.224 10.328 1.00 0.00 C ATOM 374 CD GLU A 27 -4.771 3.443 11.751 1.00 0.00 C ATOM 375 OE1 GLU A 27 -3.929 3.826 12.582 1.00 0.00 O ATOM 376 OE2 GLU A 27 -5.967 3.243 12.038 1.00 0.00 O ATOM 0 H GLU A 27 -4.341 0.646 8.481 1.00 0.00 H new ATOM 0 HA GLU A 27 -2.456 2.921 8.369 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -3.604 1.224 10.601 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -2.384 2.461 10.826 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -3.959 4.166 9.918 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -5.180 2.924 9.725 1.00 0.00 H new ATOM 383 N SER A 28 -1.761 -0.139 8.191 1.00 0.00 N ATOM 384 CA SER A 28 -0.729 -1.124 8.016 1.00 0.00 C ATOM 385 C SER A 28 -0.799 -1.624 6.585 1.00 0.00 C ATOM 386 O SER A 28 -1.740 -1.280 5.865 1.00 0.00 O ATOM 387 CB SER A 28 -0.940 -2.267 9.001 1.00 0.00 C ATOM 388 OG SER A 28 -2.324 -2.557 9.157 1.00 0.00 O ATOM 0 H SER A 28 -2.677 -0.439 7.859 1.00 0.00 H new ATOM 0 HA SER A 28 0.254 -0.694 8.206 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.416 -3.156 8.650 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.509 -2.004 9.967 1.00 0.00 H new ATOM 0 HG SER A 28 -2.434 -3.295 9.792 1.00 0.00 H new ATOM 394 N CYS A 29 0.166 -2.423 6.163 1.00 0.00 N ATOM 395 CA CYS A 29 0.144 -2.945 4.809 1.00 0.00 C ATOM 396 C CYS A 29 -1.072 -3.837 4.626 1.00 0.00 C ATOM 397 O CYS A 29 -1.672 -4.301 5.595 1.00 0.00 O ATOM 398 CB CYS A 29 1.416 -3.719 4.491 1.00 0.00 C ATOM 399 SG CYS A 29 2.946 -2.750 4.719 1.00 0.00 S ATOM 0 H CYS A 29 0.962 -2.720 6.728 1.00 0.00 H new ATOM 0 HA CYS A 29 0.087 -2.103 4.119 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.460 -4.604 5.126 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.369 -4.069 3.460 1.00 0.00 H new ATOM 404 N THR A 30 -1.436 -4.059 3.390 1.00 0.00 N ATOM 405 CA THR A 30 -2.597 -4.872 3.075 1.00 0.00 C ATOM 406 C THR A 30 -2.297 -5.777 1.894 1.00 0.00 C ATOM 407 O THR A 30 -1.265 -5.650 1.248 1.00 0.00 O ATOM 408 CB THR A 30 -3.790 -3.964 2.729 1.00 0.00 C ATOM 409 OG1 THR A 30 -4.972 -4.723 2.564 1.00 0.00 O ATOM 410 CG2 THR A 30 -3.567 -3.174 1.455 1.00 0.00 C ATOM 0 H THR A 30 -0.946 -3.689 2.576 1.00 0.00 H new ATOM 0 HA THR A 30 -2.842 -5.484 3.943 1.00 0.00 H new ATOM 0 HB THR A 30 -3.889 -3.272 3.566 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.753 -4.139 2.665 1.00 0.00 H new ATOM 0 HG21 THR A 30 -4.438 -2.550 1.257 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.686 -2.542 1.568 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.416 -3.861 0.622 1.00 0.00 H new ATOM 418 N SER A 31 -3.229 -6.647 1.590 1.00 0.00 N ATOM 419 CA SER A 31 -3.112 -7.530 0.455 1.00 0.00 C ATOM 420 C SER A 31 -4.382 -7.369 -0.371 1.00 0.00 C ATOM 421 O SER A 31 -4.775 -8.240 -1.150 1.00 0.00 O ATOM 422 CB SER A 31 -2.891 -8.971 0.923 1.00 0.00 C ATOM 423 OG SER A 31 -3.878 -9.370 1.863 1.00 0.00 O ATOM 0 H SER A 31 -4.091 -6.763 2.123 1.00 0.00 H new ATOM 0 HA SER A 31 -2.249 -7.280 -0.162 1.00 0.00 H new ATOM 0 HB2 SER A 31 -2.913 -9.641 0.064 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.902 -9.061 1.372 1.00 0.00 H new ATOM 0 HG SER A 31 -3.710 -10.295 2.141 1.00 0.00 H new ATOM 429 N ALA A 32 -5.014 -6.213 -0.155 1.00 0.00 N ATOM 430 CA ALA A 32 -6.257 -5.833 -0.816 1.00 0.00 C ATOM 431 C ALA A 32 -6.099 -5.754 -2.323 1.00 0.00 C ATOM 432 O ALA A 32 -5.099 -5.254 -2.827 1.00 0.00 O ATOM 433 CB ALA A 32 -6.737 -4.484 -0.265 1.00 0.00 C ATOM 0 H ALA A 32 -4.668 -5.507 0.494 1.00 0.00 H new ATOM 0 HA ALA A 32 -6.998 -6.605 -0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.666 -4.199 -0.759 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.908 -4.569 0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.979 -3.724 -0.453 1.00 0.00 H new ATOM 439 N GLY A 33 -7.099 -6.247 -3.036 1.00 0.00 N ATOM 440 CA GLY A 33 -7.064 -6.220 -4.484 1.00 0.00 C ATOM 441 C GLY A 33 -6.127 -7.254 -5.074 1.00 0.00 C ATOM 442 O GLY A 33 -6.075 -7.424 -6.295 1.00 0.00 O ATOM 0 H GLY A 33 -7.938 -6.667 -2.637 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.070 -6.388 -4.869 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.757 -5.228 -4.816 1.00 0.00 H new ATOM 446 N ARG A 34 -5.379 -7.949 -4.225 1.00 0.00 N ATOM 447 CA ARG A 34 -4.451 -8.953 -4.709 1.00 0.00 C ATOM 448 C ARG A 34 -4.997 -10.355 -4.496 1.00 0.00 C ATOM 449 O ARG A 34 -5.789 -10.592 -3.583 1.00 0.00 O ATOM 450 CB ARG A 34 -3.102 -8.820 -4.014 1.00 0.00 C ATOM 451 CG ARG A 34 -2.564 -7.396 -3.958 1.00 0.00 C ATOM 452 CD ARG A 34 -1.044 -7.393 -3.960 1.00 0.00 C ATOM 453 NE ARG A 34 -0.500 -8.127 -5.108 1.00 0.00 N ATOM 454 CZ ARG A 34 -0.629 -7.725 -6.377 1.00 0.00 C ATOM 455 NH1 ARG A 34 -1.192 -6.558 -6.644 1.00 0.00 N ATOM 456 NH2 ARG A 34 -0.193 -8.484 -7.374 1.00 0.00 N ATOM 0 H ARG A 34 -5.399 -7.835 -3.212 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.320 -8.788 -5.779 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -3.191 -9.203 -2.997 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.377 -9.450 -4.529 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -2.934 -6.829 -4.812 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.932 -6.898 -3.061 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.682 -6.365 -3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.678 -7.840 -3.036 1.00 0.00 H new ATOM 0 HE ARG A 34 0.006 -8.994 -4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.526 -5.967 -5.883 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -1.292 -6.249 -7.611 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.245 -9.383 -7.176 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.296 -8.168 -8.338 1.00 0.00 H new ATOM 500 N LYS A 38 1.422 -11.329 -2.068 1.00 0.00 N ATOM 501 CA LYS A 38 2.279 -10.196 -1.787 1.00 0.00 C ATOM 502 C LYS A 38 1.484 -9.057 -1.162 1.00 0.00 C ATOM 503 O LYS A 38 0.492 -8.601 -1.729 1.00 0.00 O ATOM 504 CB LYS A 38 2.925 -9.695 -3.083 1.00 0.00 C ATOM 505 CG LYS A 38 3.705 -10.739 -3.883 1.00 0.00 C ATOM 506 CD LYS A 38 2.829 -11.838 -4.462 1.00 0.00 C ATOM 507 CE LYS A 38 3.480 -12.506 -5.659 1.00 0.00 C ATOM 508 NZ LYS A 38 3.444 -11.635 -6.866 1.00 0.00 N ATOM 0 HA LYS A 38 3.049 -10.521 -1.087 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.143 -9.285 -3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 38 3.599 -8.874 -2.837 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.234 -10.241 -4.696 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.460 -11.189 -3.239 1.00 0.00 H new ATOM 0 HD2 LYS A 38 2.628 -12.585 -3.694 1.00 0.00 H new ATOM 0 HD3 LYS A 38 1.868 -11.418 -4.758 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.514 -12.753 -5.420 1.00 0.00 H new ATOM 0 HE3 LYS A 38 2.970 -13.445 -5.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.675 -12.199 -7.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 2.493 -11.228 -6.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.139 -10.868 -6.762 1.00 0.00 H new ATOM 522 N MET A 39 1.924 -8.580 -0.012 1.00 0.00 N ATOM 523 CA MET A 39 1.245 -7.485 0.633 1.00 0.00 C ATOM 524 C MET A 39 1.831 -6.174 0.143 1.00 0.00 C ATOM 525 O MET A 39 3.028 -6.075 -0.120 1.00 0.00 O ATOM 526 CB MET A 39 1.344 -7.589 2.151 1.00 0.00 C ATOM 527 CG MET A 39 0.819 -8.900 2.717 1.00 0.00 C ATOM 528 SD MET A 39 0.823 -8.928 4.520 1.00 0.00 S ATOM 529 CE MET A 39 0.152 -10.556 4.853 1.00 0.00 C ATOM 0 H MET A 39 2.741 -8.933 0.486 1.00 0.00 H new ATOM 0 HA MET A 39 0.187 -7.526 0.375 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.387 -7.469 2.446 1.00 0.00 H new ATOM 0 HB3 MET A 39 0.790 -6.764 2.598 1.00 0.00 H new ATOM 0 HG2 MET A 39 -0.196 -9.066 2.357 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.428 -9.723 2.343 1.00 0.00 H new ATOM 0 HE1 MET A 39 0.096 -10.713 5.930 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.847 -10.633 4.423 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.798 -11.314 4.409 1.00 0.00 H new ATOM 539 N TRP A 40 0.985 -5.176 -0.001 1.00 0.00 N ATOM 540 CA TRP A 40 1.410 -3.880 -0.487 1.00 0.00 C ATOM 541 C TRP A 40 0.872 -2.752 0.391 1.00 0.00 C ATOM 542 O TRP A 40 0.388 -2.976 1.502 1.00 0.00 O ATOM 543 CB TRP A 40 0.911 -3.683 -1.923 1.00 0.00 C ATOM 544 CG TRP A 40 -0.585 -3.745 -2.013 1.00 0.00 C ATOM 545 CD1 TRP A 40 -1.379 -4.840 -1.829 1.00 0.00 C ATOM 546 CD2 TRP A 40 -1.468 -2.650 -2.252 1.00 0.00 C ATOM 547 NE1 TRP A 40 -2.697 -4.488 -1.951 1.00 0.00 N ATOM 548 CE2 TRP A 40 -2.778 -3.152 -2.206 1.00 0.00 C ATOM 549 CE3 TRP A 40 -1.283 -1.295 -2.499 1.00 0.00 C ATOM 550 CZ2 TRP A 40 -3.889 -2.345 -2.400 1.00 0.00 C ATOM 551 CZ3 TRP A 40 -2.387 -0.496 -2.689 1.00 0.00 C ATOM 552 CH2 TRP A 40 -3.674 -1.024 -2.638 1.00 0.00 C ATOM 0 H TRP A 40 -0.010 -5.239 0.214 1.00 0.00 H new ATOM 0 HA TRP A 40 2.499 -3.849 -0.458 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.257 -2.720 -2.298 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.345 -4.449 -2.566 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -1.021 -5.837 -1.618 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -3.490 -5.124 -1.865 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.289 -0.876 -2.541 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -4.889 -2.751 -2.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.253 0.558 -2.881 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.520 -0.370 -2.791 1.00 0.00 H new ATOM 563 N CYS A 41 0.958 -1.544 -0.141 1.00 0.00 N ATOM 564 CA CYS A 41 0.492 -0.341 0.527 1.00 0.00 C ATOM 565 C CYS A 41 0.501 0.814 -0.465 1.00 0.00 C ATOM 566 O CYS A 41 1.300 0.828 -1.401 1.00 0.00 O ATOM 567 CB CYS A 41 1.358 -0.027 1.748 1.00 0.00 C ATOM 568 SG CYS A 41 3.119 -0.446 1.548 1.00 0.00 S ATOM 0 H CYS A 41 1.359 -1.369 -1.062 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.526 -0.496 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.273 1.036 1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.963 -0.569 2.607 1.00 0.00 H new ATOM 573 N ALA A 42 -0.394 1.773 -0.286 1.00 0.00 N ATOM 574 CA ALA A 42 -0.463 2.903 -1.199 1.00 0.00 C ATOM 575 C ALA A 42 0.656 3.880 -0.928 1.00 0.00 C ATOM 576 O ALA A 42 1.110 4.019 0.206 1.00 0.00 O ATOM 577 CB ALA A 42 -1.799 3.613 -1.100 1.00 0.00 C ATOM 0 H ALA A 42 -1.075 1.793 0.473 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.356 2.511 -2.210 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.817 4.452 -1.795 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.600 2.917 -1.350 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.941 3.981 -0.084 1.00 0.00 H new ATOM 583 N THR A 43 1.088 4.561 -1.971 1.00 0.00 N ATOM 584 CA THR A 43 2.148 5.541 -1.857 1.00 0.00 C ATOM 585 C THR A 43 1.539 6.930 -1.712 1.00 0.00 C ATOM 586 O THR A 43 2.231 7.948 -1.744 1.00 0.00 O ATOM 587 CB THR A 43 3.069 5.438 -3.072 1.00 0.00 C ATOM 588 OG1 THR A 43 2.380 5.755 -4.270 1.00 0.00 O ATOM 589 CG2 THR A 43 3.633 4.047 -3.236 1.00 0.00 C ATOM 0 H THR A 43 0.717 4.451 -2.915 1.00 0.00 H new ATOM 0 HA THR A 43 2.751 5.350 -0.969 1.00 0.00 H new ATOM 0 HB THR A 43 3.876 6.149 -2.893 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.995 5.682 -5.030 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.282 4.018 -4.111 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.208 3.781 -2.349 1.00 0.00 H new ATOM 0 HG23 THR A 43 2.817 3.336 -3.366 1.00 0.00 H new ATOM 597 N THR A 44 0.227 6.938 -1.530 1.00 0.00 N ATOM 598 CA THR A 44 -0.541 8.153 -1.343 1.00 0.00 C ATOM 599 C THR A 44 -1.472 7.955 -0.150 1.00 0.00 C ATOM 600 O THR A 44 -1.877 6.826 0.135 1.00 0.00 O ATOM 601 CB THR A 44 -1.355 8.467 -2.608 1.00 0.00 C ATOM 602 OG1 THR A 44 -2.167 7.363 -2.977 1.00 0.00 O ATOM 603 CG2 THR A 44 -0.505 8.829 -3.811 1.00 0.00 C ATOM 0 H THR A 44 -0.338 6.089 -1.508 1.00 0.00 H new ATOM 0 HA THR A 44 0.129 8.992 -1.156 1.00 0.00 H new ATOM 0 HB THR A 44 -1.959 9.334 -2.340 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.112 7.605 -2.879 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.151 9.037 -4.664 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.091 9.713 -3.583 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.157 7.998 -4.052 1.00 0.00 H new ATOM 611 N ALA A 45 -1.802 9.039 0.548 1.00 0.00 N ATOM 612 CA ALA A 45 -2.690 8.965 1.712 1.00 0.00 C ATOM 613 C ALA A 45 -4.045 8.364 1.337 1.00 0.00 C ATOM 614 O ALA A 45 -4.637 7.608 2.103 1.00 0.00 O ATOM 615 CB ALA A 45 -2.867 10.342 2.332 1.00 0.00 C ATOM 0 H ALA A 45 -1.470 9.979 0.331 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.227 8.308 2.449 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -3.529 10.270 3.195 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.897 10.725 2.649 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.302 11.019 1.597 1.00 0.00 H new ATOM 621 N ASN A 46 -4.525 8.679 0.147 1.00 0.00 N ATOM 622 CA ASN A 46 -5.785 8.140 -0.329 1.00 0.00 C ATOM 623 C ASN A 46 -5.544 7.425 -1.640 1.00 0.00 C ATOM 624 O ASN A 46 -5.195 8.052 -2.645 1.00 0.00 O ATOM 625 CB ASN A 46 -6.831 9.242 -0.502 1.00 0.00 C ATOM 626 CG ASN A 46 -8.196 8.695 -0.854 1.00 0.00 C ATOM 627 OD1 ASN A 46 -8.437 8.249 -1.975 1.00 0.00 O ATOM 628 ND2 ASN A 46 -9.091 8.703 0.119 1.00 0.00 N ATOM 0 H ASN A 46 -4.059 9.307 -0.508 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.174 7.439 0.409 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.901 9.820 0.420 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -6.505 9.928 -1.284 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.026 8.329 -0.045 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -8.847 9.083 1.033 1.00 0.00 H new ATOM 635 N TYR A 47 -5.691 6.111 -1.617 1.00 0.00 N ATOM 636 CA TYR A 47 -5.457 5.294 -2.798 1.00 0.00 C ATOM 637 C TYR A 47 -6.604 5.396 -3.792 1.00 0.00 C ATOM 638 O TYR A 47 -6.371 5.409 -4.991 1.00 0.00 O ATOM 639 CB TYR A 47 -5.263 3.830 -2.412 1.00 0.00 C ATOM 640 CG TYR A 47 -4.790 2.965 -3.555 1.00 0.00 C ATOM 641 CD1 TYR A 47 -3.443 2.836 -3.837 1.00 0.00 C ATOM 642 CD2 TYR A 47 -5.692 2.281 -4.357 1.00 0.00 C ATOM 643 CE1 TYR A 47 -3.008 2.050 -4.880 1.00 0.00 C ATOM 644 CE2 TYR A 47 -5.259 1.490 -5.400 1.00 0.00 C ATOM 645 CZ TYR A 47 -3.920 1.377 -5.657 1.00 0.00 C ATOM 646 OH TYR A 47 -3.492 0.598 -6.704 1.00 0.00 O ATOM 0 H TYR A 47 -5.973 5.584 -0.790 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.551 5.674 -3.271 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -4.541 3.770 -1.598 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.205 3.434 -2.033 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.720 3.360 -3.229 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.750 2.370 -4.161 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.952 1.962 -5.087 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.975 0.961 -6.012 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.518 0.670 -6.789 1.00 0.00 H new ATOM 656 N ASP A 48 -7.837 5.441 -3.291 1.00 0.00 N ATOM 657 CA ASP A 48 -9.028 5.517 -4.148 1.00 0.00 C ATOM 658 C ASP A 48 -8.892 6.561 -5.259 1.00 0.00 C ATOM 659 O ASP A 48 -9.385 6.363 -6.370 1.00 0.00 O ATOM 660 CB ASP A 48 -10.270 5.822 -3.307 1.00 0.00 C ATOM 661 CG ASP A 48 -10.801 4.607 -2.582 1.00 0.00 C ATOM 662 OD1 ASP A 48 -10.186 3.527 -2.687 1.00 0.00 O ATOM 663 OD2 ASP A 48 -11.855 4.724 -1.926 1.00 0.00 O ATOM 0 H ASP A 48 -8.042 5.426 -2.292 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.131 4.543 -4.626 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -10.029 6.597 -2.579 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.051 6.224 -3.953 1.00 0.00 H new ATOM 668 N ASP A 49 -8.231 7.669 -4.950 1.00 0.00 N ATOM 669 CA ASP A 49 -8.033 8.748 -5.914 1.00 0.00 C ATOM 670 C ASP A 49 -6.851 8.500 -6.856 1.00 0.00 C ATOM 671 O ASP A 49 -7.032 8.169 -8.027 1.00 0.00 O ATOM 672 CB ASP A 49 -7.812 10.075 -5.181 1.00 0.00 C ATOM 673 CG ASP A 49 -9.093 10.715 -4.717 1.00 0.00 C ATOM 674 OD1 ASP A 49 -9.948 11.015 -5.570 1.00 0.00 O ATOM 675 OD2 ASP A 49 -9.233 10.944 -3.501 1.00 0.00 O ATOM 0 H ASP A 49 -7.820 7.846 -4.034 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.938 8.788 -6.521 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -7.166 9.904 -4.320 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.287 10.765 -5.842 1.00 0.00 H new ATOM 680 N ASP A 50 -5.644 8.732 -6.343 1.00 0.00 N ATOM 681 CA ASP A 50 -4.405 8.611 -7.126 1.00 0.00 C ATOM 682 C ASP A 50 -4.055 7.186 -7.547 1.00 0.00 C ATOM 683 O ASP A 50 -3.294 7.004 -8.500 1.00 0.00 O ATOM 684 CB ASP A 50 -3.236 9.199 -6.333 1.00 0.00 C ATOM 685 CG ASP A 50 -3.280 10.706 -6.276 1.00 0.00 C ATOM 686 OD1 ASP A 50 -4.222 11.255 -5.671 1.00 0.00 O ATOM 687 OD2 ASP A 50 -2.382 11.345 -6.850 1.00 0.00 O ATOM 0 H ASP A 50 -5.492 9.009 -5.373 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.584 9.166 -8.047 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.251 8.799 -5.319 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.297 8.883 -6.787 1.00 0.00 H new ATOM 692 N ARG A 51 -4.608 6.193 -6.852 1.00 0.00 N ATOM 693 CA ARG A 51 -4.363 4.785 -7.141 1.00 0.00 C ATOM 694 C ARG A 51 -2.899 4.475 -7.425 1.00 0.00 C ATOM 695 O ARG A 51 -2.563 3.814 -8.408 1.00 0.00 O ATOM 696 CB ARG A 51 -5.268 4.347 -8.266 1.00 0.00 C ATOM 697 CG ARG A 51 -6.707 4.625 -7.921 1.00 0.00 C ATOM 698 CD ARG A 51 -7.621 3.576 -8.475 1.00 0.00 C ATOM 699 NE ARG A 51 -7.884 3.771 -9.899 1.00 0.00 N ATOM 700 CZ ARG A 51 -8.460 2.852 -10.673 1.00 0.00 C ATOM 701 NH1 ARG A 51 -8.707 1.644 -10.180 1.00 0.00 N ATOM 702 NH2 ARG A 51 -8.754 3.129 -11.936 1.00 0.00 N ATOM 0 H ARG A 51 -5.242 6.346 -6.068 1.00 0.00 H new ATOM 0 HA ARG A 51 -4.599 4.209 -6.246 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -4.999 4.872 -9.183 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -5.132 3.282 -8.457 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -6.819 4.671 -6.838 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -6.993 5.601 -8.313 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -7.178 2.592 -8.320 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -8.563 3.591 -7.928 1.00 0.00 H new ATOM 0 HE ARG A 51 -7.612 4.658 -10.323 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -8.456 1.426 -9.216 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -9.148 0.935 -10.766 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -8.539 4.049 -12.320 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -9.195 2.422 -12.524 1.00 0.00 H new ATOM 716 N LYS A 52 -2.043 4.931 -6.524 1.00 0.00 N ATOM 717 CA LYS A 52 -0.618 4.688 -6.623 1.00 0.00 C ATOM 718 C LYS A 52 -0.220 3.754 -5.498 1.00 0.00 C ATOM 719 O LYS A 52 -0.444 4.041 -4.325 1.00 0.00 O ATOM 720 CB LYS A 52 0.155 6.006 -6.586 1.00 0.00 C ATOM 721 CG LYS A 52 -0.062 6.844 -7.842 1.00 0.00 C ATOM 722 CD LYS A 52 0.060 8.335 -7.576 1.00 0.00 C ATOM 723 CE LYS A 52 -0.258 9.141 -8.834 1.00 0.00 C ATOM 724 NZ LYS A 52 -0.426 10.596 -8.558 1.00 0.00 N ATOM 0 H LYS A 52 -2.318 5.477 -5.708 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.373 4.216 -7.575 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.153 6.580 -5.712 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.219 5.797 -6.471 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.666 6.553 -8.599 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.050 6.631 -8.251 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.620 8.622 -6.774 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.070 8.566 -7.236 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.543 9.003 -9.561 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -1.170 8.754 -9.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.386 11.126 -9.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.345 10.759 -8.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.336 10.920 -7.929 1.00 0.00 H new ATOM 738 N TRP A 53 0.280 2.592 -5.871 1.00 0.00 N ATOM 739 CA TRP A 53 0.603 1.564 -4.901 1.00 0.00 C ATOM 740 C TRP A 53 2.010 1.003 -5.039 1.00 0.00 C ATOM 741 O TRP A 53 2.768 1.347 -5.946 1.00 0.00 O ATOM 742 CB TRP A 53 -0.407 0.444 -5.068 1.00 0.00 C ATOM 743 CG TRP A 53 -0.254 -0.294 -6.352 1.00 0.00 C ATOM 744 CD1 TRP A 53 -0.424 0.160 -7.630 1.00 0.00 C ATOM 745 CD2 TRP A 53 0.128 -1.637 -6.451 1.00 0.00 C ATOM 746 NE1 TRP A 53 -0.155 -0.853 -8.518 1.00 0.00 N ATOM 747 CE2 TRP A 53 0.182 -1.977 -7.808 1.00 0.00 C ATOM 748 CE3 TRP A 53 0.429 -2.572 -5.492 1.00 0.00 C ATOM 749 CZ2 TRP A 53 0.533 -3.253 -8.230 1.00 0.00 C ATOM 750 CZ3 TRP A 53 0.779 -3.844 -5.897 1.00 0.00 C ATOM 751 CH2 TRP A 53 0.829 -4.175 -7.260 1.00 0.00 C ATOM 0 H TRP A 53 0.471 2.336 -6.840 1.00 0.00 H new ATOM 0 HA TRP A 53 0.561 2.017 -3.911 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -0.304 -0.256 -4.239 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -1.413 0.859 -5.012 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -0.724 1.162 -7.900 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -0.199 -0.781 -9.535 1.00 0.00 H new ATOM 0 HE3 TRP A 53 0.393 -2.318 -4.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 0.571 -3.508 -9.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 1.017 -4.593 -5.157 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.107 -5.177 -7.551 1.00 0.00 H new ATOM 762 N GLY A 54 2.318 0.105 -4.115 1.00 0.00 N ATOM 763 CA GLY A 54 3.600 -0.565 -4.073 1.00 0.00 C ATOM 764 C GLY A 54 3.615 -1.581 -2.959 1.00 0.00 C ATOM 765 O GLY A 54 2.857 -1.452 -2.010 1.00 0.00 O ATOM 0 H GLY A 54 1.679 -0.178 -3.372 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.794 -1.056 -5.027 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.396 0.164 -3.922 1.00 0.00 H new ATOM 769 N PHE A 55 4.443 -2.606 -3.074 1.00 0.00 N ATOM 770 CA PHE A 55 4.497 -3.657 -2.068 1.00 0.00 C ATOM 771 C PHE A 55 5.013 -3.176 -0.720 1.00 0.00 C ATOM 772 O PHE A 55 5.674 -2.145 -0.615 1.00 0.00 O ATOM 773 CB PHE A 55 5.369 -4.799 -2.562 1.00 0.00 C ATOM 774 CG PHE A 55 4.769 -5.574 -3.693 1.00 0.00 C ATOM 775 CD1 PHE A 55 3.485 -5.305 -4.133 1.00 0.00 C ATOM 776 CD2 PHE A 55 5.486 -6.585 -4.300 1.00 0.00 C ATOM 777 CE1 PHE A 55 2.928 -6.033 -5.166 1.00 0.00 C ATOM 778 CE2 PHE A 55 4.931 -7.319 -5.333 1.00 0.00 C ATOM 779 CZ PHE A 55 3.649 -7.039 -5.765 1.00 0.00 C ATOM 0 H PHE A 55 5.088 -2.734 -3.854 1.00 0.00 H new ATOM 0 HA PHE A 55 3.471 -3.992 -1.916 1.00 0.00 H new ATOM 0 HB2 PHE A 55 6.331 -4.397 -2.880 1.00 0.00 H new ATOM 0 HB3 PHE A 55 5.565 -5.478 -1.733 1.00 0.00 H new ATOM 0 HD1 PHE A 55 2.913 -4.518 -3.664 1.00 0.00 H new ATOM 0 HD2 PHE A 55 6.489 -6.805 -3.966 1.00 0.00 H new ATOM 0 HE1 PHE A 55 1.926 -5.812 -5.503 1.00 0.00 H new ATOM 0 HE2 PHE A 55 5.499 -8.110 -5.801 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.214 -7.609 -6.572 1.00 0.00 H new ATOM 789 N CYS A 56 4.713 -3.972 0.303 1.00 0.00 N ATOM 790 CA CYS A 56 5.138 -3.703 1.671 1.00 0.00 C ATOM 791 C CYS A 56 6.615 -4.064 1.796 1.00 0.00 C ATOM 792 O CYS A 56 7.057 -5.052 1.207 1.00 0.00 O ATOM 793 CB CYS A 56 4.290 -4.538 2.642 1.00 0.00 C ATOM 794 SG CYS A 56 4.450 -4.077 4.402 1.00 0.00 S ATOM 0 H CYS A 56 4.165 -4.826 0.204 1.00 0.00 H new ATOM 0 HA CYS A 56 5.002 -2.650 1.916 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.243 -4.450 2.353 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.565 -5.587 2.531 1.00 0.00 H new