USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 384 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 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 169:sc= 0.624 (180deg=0.556) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 ASN : amide:sc= -0.0111 K(o=-0.011,f=-3.2) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -166:sc=-0.00661 (180deg=-0.166) USER MOD Single : A 31 MET CE :methyl -156:sc= -0.124 (180deg=-0.384) USER MOD Single : A 35 THR OG1 : rot 71:sc= 1.05 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -5:sc= 0.152 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.383 X(o=-0.38,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 10 52.762 8.290 2.692 1.00 0.00 N ATOM 138 CA GLU A 10 53.543 7.229 3.307 1.00 0.00 C ATOM 139 C GLU A 10 52.787 6.451 4.377 1.00 0.00 C ATOM 140 O GLU A 10 52.824 5.223 4.374 1.00 0.00 O ATOM 141 CB GLU A 10 54.854 7.801 3.902 1.00 0.00 C ATOM 142 CG GLU A 10 55.865 6.769 4.467 1.00 0.00 C ATOM 143 CD GLU A 10 56.527 5.918 3.380 1.00 0.00 C ATOM 144 OE1 GLU A 10 57.095 6.516 2.428 1.00 0.00 O ATOM 145 OE2 GLU A 10 56.469 4.667 3.491 1.00 0.00 O ATOM 0 HA GLU A 10 53.768 6.521 2.509 1.00 0.00 H new ATOM 0 HB2 GLU A 10 55.356 8.381 3.128 1.00 0.00 H new ATOM 0 HB3 GLU A 10 54.592 8.495 4.701 1.00 0.00 H new ATOM 0 HG2 GLU A 10 56.637 7.296 5.028 1.00 0.00 H new ATOM 0 HG3 GLU A 10 55.351 6.114 5.170 1.00 0.00 H new ATOM 152 N ARG A 11 52.041 7.124 5.296 1.00 0.00 N ATOM 153 CA ARG A 11 51.260 6.448 6.329 1.00 0.00 C ATOM 154 C ARG A 11 50.173 5.566 5.743 1.00 0.00 C ATOM 155 O ARG A 11 50.005 4.412 6.138 1.00 0.00 O ATOM 156 CB ARG A 11 50.625 7.467 7.312 1.00 0.00 C ATOM 157 CG ARG A 11 49.789 6.835 8.445 1.00 0.00 C ATOM 158 CD ARG A 11 49.217 7.865 9.432 1.00 0.00 C ATOM 159 NE ARG A 11 50.308 8.366 10.338 1.00 0.00 N ATOM 160 CZ ARG A 11 50.639 7.747 11.514 1.00 0.00 C ATOM 161 NH1 ARG A 11 51.616 8.285 12.297 1.00 0.00 N ATOM 162 NH2 ARG A 11 50.000 6.605 11.897 1.00 0.00 N ATOM 0 H ARG A 11 51.975 8.141 5.328 1.00 0.00 H new ATOM 0 HA ARG A 11 51.958 5.812 6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 11 51.420 8.066 7.756 1.00 0.00 H new ATOM 0 HB3 ARG A 11 49.989 8.149 6.747 1.00 0.00 H new ATOM 0 HG2 ARG A 11 48.968 6.268 8.007 1.00 0.00 H new ATOM 0 HG3 ARG A 11 50.410 6.125 8.992 1.00 0.00 H new ATOM 0 HD2 ARG A 11 48.774 8.698 8.886 1.00 0.00 H new ATOM 0 HD3 ARG A 11 48.421 7.412 10.023 1.00 0.00 H new ATOM 0 HE ARG A 11 50.824 9.203 10.065 1.00 0.00 H new ATOM 0 HH11 ARG A 11 52.091 9.139 12.005 1.00 0.00 H new ATOM 0 HH12 ARG A 11 51.872 7.834 13.175 1.00 0.00 H new ATOM 0 HH21 ARG A 11 49.270 6.206 11.306 1.00 0.00 H new ATOM 0 HH22 ARG A 11 50.252 6.149 12.774 1.00 0.00 H new ATOM 176 N THR A 12 49.443 6.091 4.733 1.00 0.00 N ATOM 177 CA THR A 12 48.379 5.401 4.017 1.00 0.00 C ATOM 178 C THR A 12 48.916 4.181 3.286 1.00 0.00 C ATOM 179 O THR A 12 48.345 3.095 3.380 1.00 0.00 O ATOM 180 CB THR A 12 47.681 6.328 3.031 1.00 0.00 C ATOM 181 OG1 THR A 12 47.142 7.452 3.717 1.00 0.00 O ATOM 182 CG2 THR A 12 46.502 5.646 2.315 1.00 0.00 C ATOM 0 H THR A 12 49.594 7.040 4.392 1.00 0.00 H new ATOM 0 HA THR A 12 47.650 5.075 4.759 1.00 0.00 H new ATOM 0 HB THR A 12 48.436 6.616 2.300 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.696 8.044 3.076 1.00 0.00 H new ATOM 0 HG21 THR A 12 46.040 6.350 1.624 1.00 0.00 H new ATOM 0 HG22 THR A 12 46.864 4.779 1.762 1.00 0.00 H new ATOM 0 HG23 THR A 12 45.766 5.324 3.052 1.00 0.00 H new ATOM 190 N LEU A 13 50.065 4.316 2.574 1.00 0.00 N ATOM 191 CA LEU A 13 50.728 3.211 1.896 1.00 0.00 C ATOM 192 C LEU A 13 51.220 2.146 2.863 1.00 0.00 C ATOM 193 O LEU A 13 50.967 0.960 2.652 1.00 0.00 O ATOM 194 CB LEU A 13 51.892 3.758 1.019 1.00 0.00 C ATOM 195 CG LEU A 13 52.681 2.725 0.169 1.00 0.00 C ATOM 196 CD1 LEU A 13 53.220 3.393 -1.111 1.00 0.00 C ATOM 197 CD2 LEU A 13 53.856 2.062 0.909 1.00 0.00 C ATOM 0 H LEU A 13 50.547 5.208 2.464 1.00 0.00 H new ATOM 0 HA LEU A 13 49.994 2.723 1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 13 51.483 4.510 0.344 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.599 4.268 1.674 1.00 0.00 H new ATOM 0 HG LEU A 13 51.966 1.936 -0.064 1.00 0.00 H new ATOM 0 HD11 LEU A 13 53.772 2.660 -1.699 1.00 0.00 H new ATOM 0 HD12 LEU A 13 52.387 3.778 -1.699 1.00 0.00 H new ATOM 0 HD13 LEU A 13 53.883 4.215 -0.841 1.00 0.00 H new ATOM 0 HD21 LEU A 13 54.352 1.355 0.244 1.00 0.00 H new ATOM 0 HD22 LEU A 13 54.567 2.827 1.222 1.00 0.00 H new ATOM 0 HD23 LEU A 13 53.482 1.534 1.786 1.00 0.00 H new ATOM 209 N VAL A 14 51.883 2.544 3.982 1.00 0.00 N ATOM 210 CA VAL A 14 52.367 1.626 5.008 1.00 0.00 C ATOM 211 C VAL A 14 51.232 0.877 5.684 1.00 0.00 C ATOM 212 O VAL A 14 51.307 -0.343 5.828 1.00 0.00 O ATOM 213 CB VAL A 14 53.262 2.320 6.040 1.00 0.00 C ATOM 214 CG1 VAL A 14 53.587 1.410 7.246 1.00 0.00 C ATOM 215 CG2 VAL A 14 54.585 2.704 5.346 1.00 0.00 C ATOM 0 H VAL A 14 52.090 3.522 4.184 1.00 0.00 H new ATOM 0 HA VAL A 14 52.984 0.892 4.490 1.00 0.00 H new ATOM 0 HB VAL A 14 52.729 3.193 6.418 1.00 0.00 H new ATOM 0 HG11 VAL A 14 54.224 1.949 7.947 1.00 0.00 H new ATOM 0 HG12 VAL A 14 52.661 1.121 7.744 1.00 0.00 H new ATOM 0 HG13 VAL A 14 54.106 0.517 6.898 1.00 0.00 H new ATOM 0 HG21 VAL A 14 55.240 3.201 6.061 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.073 1.805 4.970 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.378 3.378 4.515 1.00 0.00 H new ATOM 225 N ARG A 15 50.123 1.560 6.069 1.00 0.00 N ATOM 226 CA ARG A 15 48.982 0.900 6.685 1.00 0.00 C ATOM 227 C ARG A 15 48.333 -0.130 5.766 1.00 0.00 C ATOM 228 O ARG A 15 48.060 -1.256 6.182 1.00 0.00 O ATOM 229 CB ARG A 15 47.914 1.924 7.153 1.00 0.00 C ATOM 230 CG ARG A 15 46.743 1.265 7.905 1.00 0.00 C ATOM 231 CD ARG A 15 45.723 2.238 8.508 1.00 0.00 C ATOM 232 NE ARG A 15 44.905 2.843 7.404 1.00 0.00 N ATOM 233 CZ ARG A 15 43.611 3.252 7.578 1.00 0.00 C ATOM 234 NH1 ARG A 15 42.983 3.064 8.772 1.00 0.00 N ATOM 235 NH2 ARG A 15 42.955 3.846 6.542 1.00 0.00 N ATOM 0 H ARG A 15 50.012 2.568 5.956 1.00 0.00 H new ATOM 0 HA ARG A 15 49.377 0.374 7.554 1.00 0.00 H new ATOM 0 HB2 ARG A 15 48.385 2.663 7.801 1.00 0.00 H new ATOM 0 HB3 ARG A 15 47.527 2.460 6.286 1.00 0.00 H new ATOM 0 HG2 ARG A 15 46.222 0.597 7.219 1.00 0.00 H new ATOM 0 HG3 ARG A 15 47.149 0.647 8.706 1.00 0.00 H new ATOM 0 HD2 ARG A 15 45.076 1.715 9.212 1.00 0.00 H new ATOM 0 HD3 ARG A 15 46.236 3.020 9.068 1.00 0.00 H new ATOM 0 HE ARG A 15 45.332 2.954 6.485 1.00 0.00 H new ATOM 0 HH11 ARG A 15 43.478 2.616 9.543 1.00 0.00 H new ATOM 0 HH12 ARG A 15 42.018 3.371 8.895 1.00 0.00 H new ATOM 0 HH21 ARG A 15 43.429 3.981 5.649 1.00 0.00 H new ATOM 0 HH22 ARG A 15 41.990 4.155 6.660 1.00 0.00 H new ATOM 249 N LYS A 16 48.129 0.200 4.466 1.00 0.00 N ATOM 250 CA LYS A 16 47.573 -0.727 3.493 1.00 0.00 C ATOM 251 C LYS A 16 48.415 -1.973 3.263 1.00 0.00 C ATOM 252 O LYS A 16 47.879 -3.082 3.269 1.00 0.00 O ATOM 253 CB LYS A 16 47.351 -0.021 2.132 1.00 0.00 C ATOM 254 CG LYS A 16 46.173 0.971 2.140 1.00 0.00 C ATOM 255 CD LYS A 16 44.961 0.482 1.320 1.00 0.00 C ATOM 256 CE LYS A 16 44.305 -0.798 1.838 1.00 0.00 C ATOM 257 NZ LYS A 16 43.259 -1.226 0.887 1.00 0.00 N ATOM 0 H LYS A 16 48.350 1.118 4.080 1.00 0.00 H new ATOM 0 HA LYS A 16 46.627 -1.054 3.924 1.00 0.00 H new ATOM 0 HB2 LYS A 16 48.261 0.510 1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 16 47.176 -0.775 1.365 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.860 1.145 3.170 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.510 1.928 1.743 1.00 0.00 H new ATOM 0 HD2 LYS A 16 44.212 1.274 1.299 1.00 0.00 H new ATOM 0 HD3 LYS A 16 45.280 0.318 0.291 1.00 0.00 H new ATOM 0 HE2 LYS A 16 45.052 -1.583 1.953 1.00 0.00 H new ATOM 0 HE3 LYS A 16 43.870 -0.625 2.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 42.939 -2.185 1.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 42.454 -0.569 0.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 43.646 -1.226 -0.078 1.00 0.00 H new ATOM 271 N VAL A 17 49.757 -1.841 3.106 1.00 0.00 N ATOM 272 CA VAL A 17 50.611 -3.007 2.900 1.00 0.00 C ATOM 273 C VAL A 17 50.815 -3.798 4.184 1.00 0.00 C ATOM 274 O VAL A 17 50.979 -5.013 4.145 1.00 0.00 O ATOM 275 CB VAL A 17 51.965 -2.691 2.245 1.00 0.00 C ATOM 276 CG1 VAL A 17 51.709 -2.027 0.877 1.00 0.00 C ATOM 277 CG2 VAL A 17 52.890 -1.836 3.132 1.00 0.00 C ATOM 0 H VAL A 17 50.251 -0.949 3.120 1.00 0.00 H new ATOM 0 HA VAL A 17 50.063 -3.624 2.188 1.00 0.00 H new ATOM 0 HB VAL A 17 52.502 -3.629 2.107 1.00 0.00 H new ATOM 0 HG11 VAL A 17 52.662 -1.797 0.400 1.00 0.00 H new ATOM 0 HG12 VAL A 17 51.141 -2.708 0.243 1.00 0.00 H new ATOM 0 HG13 VAL A 17 51.143 -1.106 1.020 1.00 0.00 H new ATOM 0 HG21 VAL A 17 53.828 -1.651 2.608 1.00 0.00 H new ATOM 0 HG22 VAL A 17 52.405 -0.886 3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 17 53.093 -2.366 4.063 1.00 0.00 H new ATOM 287 N GLN A 18 50.796 -3.143 5.372 1.00 0.00 N ATOM 288 CA GLN A 18 50.800 -3.829 6.654 1.00 0.00 C ATOM 289 C GLN A 18 49.538 -4.644 6.921 1.00 0.00 C ATOM 290 O GLN A 18 49.622 -5.794 7.348 1.00 0.00 O ATOM 291 CB GLN A 18 51.018 -2.813 7.805 1.00 0.00 C ATOM 292 CG GLN A 18 51.122 -3.438 9.215 1.00 0.00 C ATOM 293 CD GLN A 18 51.397 -2.356 10.263 1.00 0.00 C ATOM 294 OE1 GLN A 18 50.569 -1.475 10.504 1.00 0.00 O ATOM 295 NE2 GLN A 18 52.591 -2.420 10.911 1.00 0.00 N ATOM 0 H GLN A 18 50.778 -2.126 5.450 1.00 0.00 H new ATOM 0 HA GLN A 18 51.626 -4.539 6.611 1.00 0.00 H new ATOM 0 HB2 GLN A 18 51.930 -2.250 7.605 1.00 0.00 H new ATOM 0 HB3 GLN A 18 50.195 -2.099 7.800 1.00 0.00 H new ATOM 0 HG2 GLN A 18 50.196 -3.960 9.457 1.00 0.00 H new ATOM 0 HG3 GLN A 18 51.920 -4.180 9.232 1.00 0.00 H new ATOM 0 HE21 GLN A 18 53.254 -3.163 10.687 1.00 0.00 H new ATOM 0 HE22 GLN A 18 52.824 -1.726 11.621 1.00 0.00 H new ATOM 304 N ILE A 19 48.328 -4.076 6.666 1.00 0.00 N ATOM 305 CA ILE A 19 47.065 -4.796 6.807 1.00 0.00 C ATOM 306 C ILE A 19 46.916 -5.914 5.784 1.00 0.00 C ATOM 307 O ILE A 19 46.545 -7.033 6.139 1.00 0.00 O ATOM 308 CB ILE A 19 45.855 -3.852 6.783 1.00 0.00 C ATOM 309 CG1 ILE A 19 45.868 -2.924 8.027 1.00 0.00 C ATOM 310 CG2 ILE A 19 44.511 -4.618 6.695 1.00 0.00 C ATOM 311 CD1 ILE A 19 44.801 -1.823 7.992 1.00 0.00 C ATOM 0 H ILE A 19 48.218 -3.110 6.359 1.00 0.00 H new ATOM 0 HA ILE A 19 47.092 -5.265 7.791 1.00 0.00 H new ATOM 0 HB ILE A 19 45.939 -3.245 5.881 1.00 0.00 H new ATOM 0 HG12 ILE A 19 45.722 -3.530 8.921 1.00 0.00 H new ATOM 0 HG13 ILE A 19 46.851 -2.461 8.113 1.00 0.00 H new ATOM 0 HG21 ILE A 19 43.686 -3.905 6.681 1.00 0.00 H new ATOM 0 HG22 ILE A 19 44.491 -5.214 5.783 1.00 0.00 H new ATOM 0 HG23 ILE A 19 44.409 -5.274 7.559 1.00 0.00 H new ATOM 0 HD11 ILE A 19 44.874 -1.217 8.895 1.00 0.00 H new ATOM 0 HD12 ILE A 19 44.958 -1.192 7.117 1.00 0.00 H new ATOM 0 HD13 ILE A 19 43.811 -2.277 7.939 1.00 0.00 H new ATOM 323 N ASN A 20 47.215 -5.657 4.489 1.00 0.00 N ATOM 324 CA ASN A 20 47.127 -6.680 3.466 1.00 0.00 C ATOM 325 C ASN A 20 48.470 -6.764 2.741 1.00 0.00 C ATOM 326 O ASN A 20 48.671 -6.014 1.785 1.00 0.00 O ATOM 327 CB ASN A 20 45.967 -6.358 2.477 1.00 0.00 C ATOM 328 CG ASN A 20 45.733 -7.488 1.468 1.00 0.00 C ATOM 329 OD1 ASN A 20 46.407 -8.522 1.483 1.00 0.00 O ATOM 330 ND2 ASN A 20 44.743 -7.284 0.559 1.00 0.00 N ATOM 0 H ASN A 20 47.517 -4.745 4.146 1.00 0.00 H new ATOM 0 HA ASN A 20 46.908 -7.646 3.920 1.00 0.00 H new ATOM 0 HB2 ASN A 20 45.051 -6.181 3.040 1.00 0.00 H new ATOM 0 HB3 ASN A 20 46.195 -5.437 1.941 1.00 0.00 H new ATOM 0 HD21 ASN A 20 44.537 -7.998 -0.140 1.00 0.00 H new ATOM 0 HD22 ASN A 20 44.206 -6.417 0.576 1.00 0.00 H new ATOM 337 N PRO A 21 49.406 -7.652 3.086 1.00 0.00 N ATOM 338 CA PRO A 21 50.700 -7.750 2.412 1.00 0.00 C ATOM 339 C PRO A 21 50.593 -8.329 1.015 1.00 0.00 C ATOM 340 O PRO A 21 51.574 -8.269 0.277 1.00 0.00 O ATOM 341 CB PRO A 21 51.529 -8.646 3.351 1.00 0.00 C ATOM 342 CG PRO A 21 50.489 -9.525 4.046 1.00 0.00 C ATOM 343 CD PRO A 21 49.323 -8.554 4.241 1.00 0.00 C ATOM 0 HA PRO A 21 51.155 -6.773 2.249 1.00 0.00 H new ATOM 0 HB2 PRO A 21 52.250 -9.246 2.795 1.00 0.00 H new ATOM 0 HB3 PRO A 21 52.094 -8.054 4.070 1.00 0.00 H new ATOM 0 HG2 PRO A 21 50.207 -10.382 3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 21 50.856 -9.917 4.995 1.00 0.00 H new ATOM 0 HD2 PRO A 21 48.368 -9.079 4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 21 49.413 -8.008 5.180 1.00 0.00 H new ATOM 351 N ARG A 22 49.430 -8.903 0.641 1.00 0.00 N ATOM 352 CA ARG A 22 49.196 -9.526 -0.645 1.00 0.00 C ATOM 353 C ARG A 22 48.593 -8.549 -1.641 1.00 0.00 C ATOM 354 O ARG A 22 48.281 -8.917 -2.771 1.00 0.00 O ATOM 355 CB ARG A 22 48.263 -10.755 -0.499 1.00 0.00 C ATOM 356 CG ARG A 22 48.843 -11.877 0.389 1.00 0.00 C ATOM 357 CD ARG A 22 50.121 -12.529 -0.166 1.00 0.00 C ATOM 358 NE ARG A 22 49.785 -13.250 -1.444 1.00 0.00 N ATOM 359 CZ ARG A 22 50.528 -13.162 -2.589 1.00 0.00 C ATOM 360 NH1 ARG A 22 50.131 -13.863 -3.690 1.00 0.00 N ATOM 361 NH2 ARG A 22 51.643 -12.382 -2.641 1.00 0.00 N ATOM 0 H ARG A 22 48.616 -8.938 1.254 1.00 0.00 H new ATOM 0 HA ARG A 22 50.165 -9.850 -1.024 1.00 0.00 H new ATOM 0 HB2 ARG A 22 47.311 -10.429 -0.080 1.00 0.00 H new ATOM 0 HB3 ARG A 22 48.054 -11.160 -1.489 1.00 0.00 H new ATOM 0 HG2 ARG A 22 49.057 -11.468 1.376 1.00 0.00 H new ATOM 0 HG3 ARG A 22 48.084 -12.648 0.521 1.00 0.00 H new ATOM 0 HD2 ARG A 22 50.882 -11.770 -0.350 1.00 0.00 H new ATOM 0 HD3 ARG A 22 50.535 -13.226 0.562 1.00 0.00 H new ATOM 0 HE ARG A 22 48.953 -13.840 -1.457 1.00 0.00 H new ATOM 0 HH11 ARG A 22 49.292 -14.441 -3.651 1.00 0.00 H new ATOM 0 HH12 ARG A 22 50.673 -13.809 -4.552 1.00 0.00 H new ATOM 0 HH21 ARG A 22 51.934 -11.853 -1.819 1.00 0.00 H new ATOM 0 HH22 ARG A 22 52.187 -12.327 -3.502 1.00 0.00 H new ATOM 375 N THR A 23 48.396 -7.265 -1.245 1.00 0.00 N ATOM 376 CA THR A 23 47.808 -6.252 -2.115 1.00 0.00 C ATOM 377 C THR A 23 48.689 -5.918 -3.308 1.00 0.00 C ATOM 378 O THR A 23 49.914 -5.832 -3.228 1.00 0.00 O ATOM 379 CB THR A 23 47.425 -4.964 -1.373 1.00 0.00 C ATOM 380 OG1 THR A 23 46.676 -4.067 -2.189 1.00 0.00 O ATOM 381 CG2 THR A 23 48.654 -4.214 -0.826 1.00 0.00 C ATOM 0 H THR A 23 48.643 -6.920 -0.318 1.00 0.00 H new ATOM 0 HA THR A 23 46.890 -6.709 -2.484 1.00 0.00 H new ATOM 0 HB THR A 23 46.804 -5.294 -0.540 1.00 0.00 H new ATOM 0 HG1 THR A 23 46.454 -3.264 -1.674 1.00 0.00 H new ATOM 0 HG21 THR A 23 48.329 -3.311 -0.310 1.00 0.00 H new ATOM 0 HG22 THR A 23 49.192 -4.857 -0.129 1.00 0.00 H new ATOM 0 HG23 THR A 23 49.312 -3.943 -1.652 1.00 0.00 H new ATOM 389 N THR A 24 48.049 -5.720 -4.477 1.00 0.00 N ATOM 390 CA THR A 24 48.711 -5.345 -5.710 1.00 0.00 C ATOM 391 C THR A 24 48.869 -3.840 -5.800 1.00 0.00 C ATOM 392 O THR A 24 48.214 -3.077 -5.089 1.00 0.00 O ATOM 393 CB THR A 24 47.989 -5.880 -6.943 1.00 0.00 C ATOM 394 OG1 THR A 24 46.654 -5.395 -7.030 1.00 0.00 O ATOM 395 CG2 THR A 24 47.941 -7.420 -6.903 1.00 0.00 C ATOM 0 H THR A 24 47.039 -5.822 -4.577 1.00 0.00 H new ATOM 0 HA THR A 24 49.700 -5.804 -5.690 1.00 0.00 H new ATOM 0 HB THR A 24 48.547 -5.534 -7.813 1.00 0.00 H new ATOM 0 HG1 THR A 24 46.226 -5.758 -7.833 1.00 0.00 H new ATOM 0 HG21 THR A 24 47.424 -7.791 -7.788 1.00 0.00 H new ATOM 0 HG22 THR A 24 48.957 -7.815 -6.884 1.00 0.00 H new ATOM 0 HG23 THR A 24 47.409 -7.744 -6.009 1.00 0.00 H new ATOM 403 N ALA A 25 49.753 -3.374 -6.714 1.00 0.00 N ATOM 404 CA ALA A 25 50.049 -1.972 -6.939 1.00 0.00 C ATOM 405 C ALA A 25 48.851 -1.162 -7.410 1.00 0.00 C ATOM 406 O ALA A 25 48.738 0.024 -7.115 1.00 0.00 O ATOM 407 CB ALA A 25 51.197 -1.835 -7.960 1.00 0.00 C ATOM 0 H ALA A 25 50.286 -3.995 -7.323 1.00 0.00 H new ATOM 0 HA ALA A 25 50.342 -1.563 -5.972 1.00 0.00 H new ATOM 0 HB1 ALA A 25 51.414 -0.779 -8.124 1.00 0.00 H new ATOM 0 HB2 ALA A 25 52.087 -2.333 -7.576 1.00 0.00 H new ATOM 0 HB3 ALA A 25 50.902 -2.296 -8.903 1.00 0.00 H new ATOM 413 N LYS A 26 47.901 -1.794 -8.135 1.00 0.00 N ATOM 414 CA LYS A 26 46.718 -1.163 -8.688 1.00 0.00 C ATOM 415 C LYS A 26 45.800 -0.564 -7.631 1.00 0.00 C ATOM 416 O LYS A 26 45.282 0.535 -7.817 1.00 0.00 O ATOM 417 CB LYS A 26 45.932 -2.167 -9.563 1.00 0.00 C ATOM 418 CG LYS A 26 46.692 -2.522 -10.852 1.00 0.00 C ATOM 419 CD LYS A 26 45.948 -3.525 -11.746 1.00 0.00 C ATOM 420 CE LYS A 26 46.675 -3.748 -13.071 1.00 0.00 C ATOM 421 NZ LYS A 26 45.963 -4.758 -13.874 1.00 0.00 N ATOM 0 H LYS A 26 47.954 -2.790 -8.349 1.00 0.00 H new ATOM 0 HA LYS A 26 47.073 -0.334 -9.300 1.00 0.00 H new ATOM 0 HB2 LYS A 26 45.742 -3.076 -8.992 1.00 0.00 H new ATOM 0 HB3 LYS A 26 44.961 -1.743 -9.819 1.00 0.00 H new ATOM 0 HG2 LYS A 26 46.876 -1.609 -11.419 1.00 0.00 H new ATOM 0 HG3 LYS A 26 47.666 -2.935 -10.588 1.00 0.00 H new ATOM 0 HD2 LYS A 26 45.848 -4.475 -11.222 1.00 0.00 H new ATOM 0 HD3 LYS A 26 44.939 -3.160 -11.941 1.00 0.00 H new ATOM 0 HE2 LYS A 26 46.737 -2.810 -13.623 1.00 0.00 H new ATOM 0 HE3 LYS A 26 47.698 -4.076 -12.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.465 -4.903 -14.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.926 -5.655 -13.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 44.995 -4.429 -14.067 1.00 0.00 H new ATOM 435 N ASP A 27 45.606 -1.243 -6.472 1.00 0.00 N ATOM 436 CA ASP A 27 44.829 -0.719 -5.358 1.00 0.00 C ATOM 437 C ASP A 27 45.471 0.554 -4.792 1.00 0.00 C ATOM 438 O ASP A 27 44.785 1.537 -4.512 1.00 0.00 O ATOM 439 CB ASP A 27 44.675 -1.820 -4.263 1.00 0.00 C ATOM 440 CG ASP A 27 43.691 -1.428 -3.159 1.00 0.00 C ATOM 441 OD1 ASP A 27 44.124 -1.304 -1.983 1.00 0.00 O ATOM 442 OD2 ASP A 27 42.488 -1.274 -3.490 1.00 0.00 O ATOM 0 H ASP A 27 45.992 -2.171 -6.299 1.00 0.00 H new ATOM 0 HA ASP A 27 43.836 -0.445 -5.713 1.00 0.00 H new ATOM 0 HB2 ASP A 27 44.339 -2.746 -4.730 1.00 0.00 H new ATOM 0 HB3 ASP A 27 45.650 -2.023 -3.819 1.00 0.00 H new ATOM 447 N LEU A 28 46.820 0.560 -4.653 1.00 0.00 N ATOM 448 CA LEU A 28 47.602 1.715 -4.246 1.00 0.00 C ATOM 449 C LEU A 28 47.507 2.856 -5.257 1.00 0.00 C ATOM 450 O LEU A 28 47.325 4.007 -4.872 1.00 0.00 O ATOM 451 CB LEU A 28 49.099 1.368 -3.989 1.00 0.00 C ATOM 452 CG LEU A 28 49.414 0.607 -2.671 1.00 0.00 C ATOM 453 CD1 LEU A 28 48.796 -0.795 -2.549 1.00 0.00 C ATOM 454 CD2 LEU A 28 50.936 0.502 -2.476 1.00 0.00 C ATOM 0 H LEU A 28 47.392 -0.266 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 28 47.165 2.043 -3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 28 49.459 0.768 -4.825 1.00 0.00 H new ATOM 0 HB3 LEU A 28 49.671 2.296 -3.993 1.00 0.00 H new ATOM 0 HG LEU A 28 48.945 1.205 -1.889 1.00 0.00 H new ATOM 0 HD11 LEU A 28 49.079 -1.235 -1.593 1.00 0.00 H new ATOM 0 HD12 LEU A 28 47.710 -0.720 -2.607 1.00 0.00 H new ATOM 0 HD13 LEU A 28 49.160 -1.425 -3.360 1.00 0.00 H new ATOM 0 HD21 LEU A 28 51.148 -0.033 -1.550 1.00 0.00 H new ATOM 0 HD22 LEU A 28 51.374 -0.038 -3.315 1.00 0.00 H new ATOM 0 HD23 LEU A 28 51.366 1.502 -2.424 1.00 0.00 H new ATOM 466 N VAL A 29 47.576 2.565 -6.579 1.00 0.00 N ATOM 467 CA VAL A 29 47.399 3.546 -7.649 1.00 0.00 C ATOM 468 C VAL A 29 46.008 4.183 -7.635 1.00 0.00 C ATOM 469 O VAL A 29 45.886 5.402 -7.754 1.00 0.00 O ATOM 470 CB VAL A 29 47.717 2.949 -9.025 1.00 0.00 C ATOM 471 CG1 VAL A 29 47.348 3.908 -10.181 1.00 0.00 C ATOM 472 CG2 VAL A 29 49.228 2.637 -9.095 1.00 0.00 C ATOM 0 H VAL A 29 47.760 1.623 -6.925 1.00 0.00 H new ATOM 0 HA VAL A 29 48.117 4.343 -7.455 1.00 0.00 H new ATOM 0 HB VAL A 29 47.120 2.044 -9.142 1.00 0.00 H new ATOM 0 HG11 VAL A 29 47.592 3.440 -11.134 1.00 0.00 H new ATOM 0 HG12 VAL A 29 46.280 4.126 -10.147 1.00 0.00 H new ATOM 0 HG13 VAL A 29 47.911 4.836 -10.078 1.00 0.00 H new ATOM 0 HG21 VAL A 29 49.467 2.212 -10.070 1.00 0.00 H new ATOM 0 HG22 VAL A 29 49.796 3.556 -8.951 1.00 0.00 H new ATOM 0 HG23 VAL A 29 49.489 1.923 -8.314 1.00 0.00 H new ATOM 482 N LYS A 30 44.918 3.398 -7.446 1.00 0.00 N ATOM 483 CA LYS A 30 43.567 3.941 -7.367 1.00 0.00 C ATOM 484 C LYS A 30 43.346 4.905 -6.204 1.00 0.00 C ATOM 485 O LYS A 30 42.794 5.990 -6.391 1.00 0.00 O ATOM 486 CB LYS A 30 42.521 2.805 -7.257 1.00 0.00 C ATOM 487 CG LYS A 30 42.338 1.995 -8.551 1.00 0.00 C ATOM 488 CD LYS A 30 41.353 0.827 -8.360 1.00 0.00 C ATOM 489 CE LYS A 30 40.933 0.130 -9.654 1.00 0.00 C ATOM 490 NZ LYS A 30 40.118 1.050 -10.469 1.00 0.00 N ATOM 0 H LYS A 30 44.964 2.384 -7.347 1.00 0.00 H new ATOM 0 HA LYS A 30 43.441 4.505 -8.291 1.00 0.00 H new ATOM 0 HB2 LYS A 30 42.818 2.128 -6.456 1.00 0.00 H new ATOM 0 HB3 LYS A 30 41.561 3.235 -6.971 1.00 0.00 H new ATOM 0 HG2 LYS A 30 41.975 2.651 -9.342 1.00 0.00 H new ATOM 0 HG3 LYS A 30 43.303 1.607 -8.877 1.00 0.00 H new ATOM 0 HD2 LYS A 30 41.807 0.091 -7.697 1.00 0.00 H new ATOM 0 HD3 LYS A 30 40.461 1.200 -7.858 1.00 0.00 H new ATOM 0 HE2 LYS A 30 41.815 -0.183 -10.213 1.00 0.00 H new ATOM 0 HE3 LYS A 30 40.364 -0.771 -9.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 39.639 0.516 -11.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 39.407 1.511 -9.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 40.732 1.773 -10.895 1.00 0.00 H new ATOM 504 N MET A 31 43.817 4.571 -4.976 1.00 0.00 N ATOM 505 CA MET A 31 43.733 5.500 -3.856 1.00 0.00 C ATOM 506 C MET A 31 44.658 6.704 -4.008 1.00 0.00 C ATOM 507 O MET A 31 44.330 7.805 -3.567 1.00 0.00 O ATOM 508 CB MET A 31 43.991 4.811 -2.487 1.00 0.00 C ATOM 509 CG MET A 31 45.424 4.301 -2.259 1.00 0.00 C ATOM 510 SD MET A 31 45.683 3.500 -0.657 1.00 0.00 S ATOM 511 CE MET A 31 47.490 3.685 -0.712 1.00 0.00 C ATOM 0 H MET A 31 44.250 3.675 -4.753 1.00 0.00 H new ATOM 0 HA MET A 31 42.705 5.861 -3.872 1.00 0.00 H new ATOM 0 HB2 MET A 31 43.745 5.517 -1.693 1.00 0.00 H new ATOM 0 HB3 MET A 31 43.305 3.969 -2.389 1.00 0.00 H new ATOM 0 HG2 MET A 31 45.676 3.595 -3.050 1.00 0.00 H new ATOM 0 HG3 MET A 31 46.114 5.140 -2.349 1.00 0.00 H new ATOM 0 HE1 MET A 31 47.953 2.928 -0.079 1.00 0.00 H new ATOM 0 HE2 MET A 31 47.837 3.561 -1.738 1.00 0.00 H new ATOM 0 HE3 MET A 31 47.765 4.677 -0.353 1.00 0.00 H new ATOM 521 N LEU A 32 45.832 6.535 -4.665 1.00 0.00 N ATOM 522 CA LEU A 32 46.789 7.590 -4.955 1.00 0.00 C ATOM 523 C LEU A 32 46.186 8.644 -5.880 1.00 0.00 C ATOM 524 O LEU A 32 46.300 9.846 -5.633 1.00 0.00 O ATOM 525 CB LEU A 32 48.053 6.985 -5.609 1.00 0.00 C ATOM 526 CG LEU A 32 49.209 7.956 -5.904 1.00 0.00 C ATOM 527 CD1 LEU A 32 49.881 8.400 -4.591 1.00 0.00 C ATOM 528 CD2 LEU A 32 50.204 7.306 -6.879 1.00 0.00 C ATOM 0 H LEU A 32 46.133 5.624 -5.012 1.00 0.00 H new ATOM 0 HA LEU A 32 47.056 8.073 -4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 32 48.429 6.196 -4.958 1.00 0.00 H new ATOM 0 HB3 LEU A 32 47.758 6.512 -6.546 1.00 0.00 H new ATOM 0 HG LEU A 32 48.820 8.854 -6.384 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.697 9.087 -4.814 1.00 0.00 H new ATOM 0 HD12 LEU A 32 49.148 8.901 -3.958 1.00 0.00 H new ATOM 0 HD13 LEU A 32 50.274 7.527 -4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 32 51.020 8.000 -7.083 1.00 0.00 H new ATOM 0 HD22 LEU A 32 50.605 6.395 -6.436 1.00 0.00 H new ATOM 0 HD23 LEU A 32 49.694 7.062 -7.811 1.00 0.00 H new ATOM 540 N GLU A 33 45.477 8.203 -6.951 1.00 0.00 N ATOM 541 CA GLU A 33 44.746 9.064 -7.871 1.00 0.00 C ATOM 542 C GLU A 33 43.619 9.828 -7.193 1.00 0.00 C ATOM 543 O GLU A 33 43.441 11.018 -7.443 1.00 0.00 O ATOM 544 CB GLU A 33 44.164 8.264 -9.067 1.00 0.00 C ATOM 545 CG GLU A 33 45.254 7.736 -10.037 1.00 0.00 C ATOM 546 CD GLU A 33 44.702 6.889 -11.186 1.00 0.00 C ATOM 547 OE1 GLU A 33 43.465 6.665 -11.247 1.00 0.00 O ATOM 548 OE2 GLU A 33 45.538 6.454 -12.021 1.00 0.00 O ATOM 0 H GLU A 33 45.406 7.214 -7.190 1.00 0.00 H new ATOM 0 HA GLU A 33 45.478 9.784 -8.237 1.00 0.00 H new ATOM 0 HB2 GLU A 33 43.587 7.422 -8.686 1.00 0.00 H new ATOM 0 HB3 GLU A 33 43.472 8.900 -9.619 1.00 0.00 H new ATOM 0 HG2 GLU A 33 45.799 8.584 -10.452 1.00 0.00 H new ATOM 0 HG3 GLU A 33 45.972 7.141 -9.472 1.00 0.00 H new ATOM 555 N GLU A 34 42.848 9.169 -6.295 1.00 0.00 N ATOM 556 CA GLU A 34 41.849 9.815 -5.457 1.00 0.00 C ATOM 557 C GLU A 34 42.447 10.840 -4.495 1.00 0.00 C ATOM 558 O GLU A 34 41.902 11.927 -4.318 1.00 0.00 O ATOM 559 CB GLU A 34 41.044 8.746 -4.669 1.00 0.00 C ATOM 560 CG GLU A 34 39.907 9.319 -3.783 1.00 0.00 C ATOM 561 CD GLU A 34 39.108 8.222 -3.078 1.00 0.00 C ATOM 562 OE1 GLU A 34 37.876 8.147 -3.322 1.00 0.00 O ATOM 563 OE2 GLU A 34 39.724 7.459 -2.289 1.00 0.00 O ATOM 0 H GLU A 34 42.915 8.163 -6.142 1.00 0.00 H new ATOM 0 HA GLU A 34 41.184 10.363 -6.124 1.00 0.00 H new ATOM 0 HB2 GLU A 34 40.613 8.039 -5.378 1.00 0.00 H new ATOM 0 HB3 GLU A 34 41.732 8.185 -4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 34 40.334 9.990 -3.037 1.00 0.00 H new ATOM 0 HG3 GLU A 34 39.235 9.915 -4.400 1.00 0.00 H new ATOM 570 N THR A 35 43.592 10.505 -3.851 1.00 0.00 N ATOM 571 CA THR A 35 44.351 11.380 -2.951 1.00 0.00 C ATOM 572 C THR A 35 44.901 12.606 -3.667 1.00 0.00 C ATOM 573 O THR A 35 44.805 13.722 -3.164 1.00 0.00 O ATOM 574 CB THR A 35 45.499 10.649 -2.256 1.00 0.00 C ATOM 575 OG1 THR A 35 45.001 9.550 -1.499 1.00 0.00 O ATOM 576 CG2 THR A 35 46.264 11.552 -1.268 1.00 0.00 C ATOM 0 H THR A 35 44.019 9.584 -3.954 1.00 0.00 H new ATOM 0 HA THR A 35 43.636 11.704 -2.195 1.00 0.00 H new ATOM 0 HB THR A 35 46.170 10.325 -3.052 1.00 0.00 H new ATOM 0 HG1 THR A 35 44.701 8.843 -2.108 1.00 0.00 H new ATOM 0 HG21 THR A 35 47.068 10.982 -0.803 1.00 0.00 H new ATOM 0 HG22 THR A 35 46.685 12.403 -1.804 1.00 0.00 H new ATOM 0 HG23 THR A 35 45.580 11.910 -0.498 1.00 0.00 H new ATOM 584 N GLY A 36 45.478 12.430 -4.882 1.00 0.00 N ATOM 585 CA GLY A 36 45.935 13.541 -5.712 1.00 0.00 C ATOM 586 C GLY A 36 47.385 13.904 -5.529 1.00 0.00 C ATOM 587 O GLY A 36 47.816 14.979 -5.936 1.00 0.00 O ATOM 0 H GLY A 36 45.633 11.513 -5.300 1.00 0.00 H new ATOM 0 HA2 GLY A 36 45.766 13.289 -6.759 1.00 0.00 H new ATOM 0 HA3 GLY A 36 45.324 14.417 -5.493 1.00 0.00 H new ATOM 591 N THR A 37 48.186 13.007 -4.922 1.00 0.00 N ATOM 592 CA THR A 37 49.606 13.236 -4.669 1.00 0.00 C ATOM 593 C THR A 37 50.396 12.503 -5.732 1.00 0.00 C ATOM 594 O THR A 37 50.198 11.311 -5.940 1.00 0.00 O ATOM 595 CB THR A 37 50.073 12.735 -3.303 1.00 0.00 C ATOM 596 OG1 THR A 37 49.350 13.364 -2.256 1.00 0.00 O ATOM 597 CG2 THR A 37 51.568 13.008 -3.045 1.00 0.00 C ATOM 0 H THR A 37 47.855 12.099 -4.594 1.00 0.00 H new ATOM 0 HA THR A 37 49.767 14.314 -4.690 1.00 0.00 H new ATOM 0 HB THR A 37 49.897 11.659 -3.316 1.00 0.00 H new ATOM 0 HG1 THR A 37 49.665 13.026 -1.392 1.00 0.00 H new ATOM 0 HG21 THR A 37 51.842 12.630 -2.060 1.00 0.00 H new ATOM 0 HG22 THR A 37 52.166 12.506 -3.805 1.00 0.00 H new ATOM 0 HG23 THR A 37 51.754 14.081 -3.087 1.00 0.00 H new ATOM 605 N LYS A 38 51.337 13.182 -6.430 1.00 0.00 N ATOM 606 CA LYS A 38 52.197 12.513 -7.392 1.00 0.00 C ATOM 607 C LYS A 38 53.411 11.880 -6.740 1.00 0.00 C ATOM 608 O LYS A 38 54.211 12.540 -6.078 1.00 0.00 O ATOM 609 CB LYS A 38 52.679 13.468 -8.515 1.00 0.00 C ATOM 610 CG LYS A 38 51.574 13.923 -9.491 1.00 0.00 C ATOM 611 CD LYS A 38 51.097 12.781 -10.414 1.00 0.00 C ATOM 612 CE LYS A 38 49.810 12.096 -9.945 1.00 0.00 C ATOM 613 NZ LYS A 38 49.804 10.682 -10.370 1.00 0.00 N ATOM 0 H LYS A 38 51.507 14.183 -6.335 1.00 0.00 H new ATOM 0 HA LYS A 38 51.579 11.729 -7.830 1.00 0.00 H new ATOM 0 HB2 LYS A 38 53.126 14.350 -8.056 1.00 0.00 H new ATOM 0 HB3 LYS A 38 53.465 12.971 -9.083 1.00 0.00 H new ATOM 0 HG2 LYS A 38 50.726 14.305 -8.923 1.00 0.00 H new ATOM 0 HG3 LYS A 38 51.947 14.747 -10.100 1.00 0.00 H new ATOM 0 HD2 LYS A 38 50.940 13.180 -11.416 1.00 0.00 H new ATOM 0 HD3 LYS A 38 51.887 12.034 -10.489 1.00 0.00 H new ATOM 0 HE2 LYS A 38 49.731 12.158 -8.860 1.00 0.00 H new ATOM 0 HE3 LYS A 38 48.943 12.612 -10.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 48.927 10.226 -10.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 49.859 10.631 -11.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 50.622 10.191 -9.955 1.00 0.00 H new ATOM 627 N VAL A 39 53.568 10.556 -6.955 1.00 0.00 N ATOM 628 CA VAL A 39 54.742 9.776 -6.614 1.00 0.00 C ATOM 629 C VAL A 39 55.020 8.911 -7.825 1.00 0.00 C ATOM 630 O VAL A 39 54.154 8.736 -8.680 1.00 0.00 O ATOM 631 CB VAL A 39 54.601 8.904 -5.364 1.00 0.00 C ATOM 632 CG1 VAL A 39 54.322 9.808 -4.146 1.00 0.00 C ATOM 633 CG2 VAL A 39 53.488 7.851 -5.535 1.00 0.00 C ATOM 0 H VAL A 39 52.839 9.992 -7.391 1.00 0.00 H new ATOM 0 HA VAL A 39 55.555 10.459 -6.367 1.00 0.00 H new ATOM 0 HB VAL A 39 55.533 8.361 -5.206 1.00 0.00 H new ATOM 0 HG11 VAL A 39 54.220 9.193 -3.252 1.00 0.00 H new ATOM 0 HG12 VAL A 39 55.149 10.506 -4.014 1.00 0.00 H new ATOM 0 HG13 VAL A 39 53.399 10.365 -4.310 1.00 0.00 H new ATOM 0 HG21 VAL A 39 53.415 7.249 -4.629 1.00 0.00 H new ATOM 0 HG22 VAL A 39 52.537 8.353 -5.715 1.00 0.00 H new ATOM 0 HG23 VAL A 39 53.724 7.206 -6.381 1.00 0.00 H new ATOM 643 N SER A 40 56.243 8.350 -7.945 1.00 0.00 N ATOM 644 CA SER A 40 56.586 7.468 -9.049 1.00 0.00 C ATOM 645 C SER A 40 56.012 6.067 -8.877 1.00 0.00 C ATOM 646 O SER A 40 56.001 5.501 -7.787 1.00 0.00 O ATOM 647 CB SER A 40 58.120 7.332 -9.230 1.00 0.00 C ATOM 648 OG SER A 40 58.691 8.599 -9.546 1.00 0.00 O ATOM 0 H SER A 40 57.002 8.502 -7.281 1.00 0.00 H new ATOM 0 HA SER A 40 56.147 7.935 -9.930 1.00 0.00 H new ATOM 0 HB2 SER A 40 58.568 6.940 -8.317 1.00 0.00 H new ATOM 0 HB3 SER A 40 58.338 6.618 -10.024 1.00 0.00 H new ATOM 0 HG SER A 40 59.660 8.503 -9.657 1.00 0.00 H new ATOM 654 N ILE A 41 55.548 5.446 -9.990 1.00 0.00 N ATOM 655 CA ILE A 41 55.000 4.090 -10.022 1.00 0.00 C ATOM 656 C ILE A 41 56.051 3.050 -9.650 1.00 0.00 C ATOM 657 O ILE A 41 55.799 2.133 -8.867 1.00 0.00 O ATOM 658 CB ILE A 41 54.369 3.776 -11.382 1.00 0.00 C ATOM 659 CG1 ILE A 41 53.172 4.718 -11.701 1.00 0.00 C ATOM 660 CG2 ILE A 41 53.916 2.297 -11.472 1.00 0.00 C ATOM 661 CD1 ILE A 41 51.998 4.644 -10.714 1.00 0.00 C ATOM 0 H ILE A 41 55.550 5.895 -10.906 1.00 0.00 H new ATOM 0 HA ILE A 41 54.212 4.042 -9.270 1.00 0.00 H new ATOM 0 HB ILE A 41 55.145 3.948 -12.128 1.00 0.00 H new ATOM 0 HG12 ILE A 41 53.537 5.745 -11.730 1.00 0.00 H new ATOM 0 HG13 ILE A 41 52.802 4.483 -12.699 1.00 0.00 H new ATOM 0 HG21 ILE A 41 53.473 2.111 -12.450 1.00 0.00 H new ATOM 0 HG22 ILE A 41 54.777 1.644 -11.333 1.00 0.00 H new ATOM 0 HG23 ILE A 41 53.178 2.095 -10.696 1.00 0.00 H new ATOM 0 HD11 ILE A 41 51.217 5.338 -11.025 1.00 0.00 H new ATOM 0 HD12 ILE A 41 51.598 3.630 -10.700 1.00 0.00 H new ATOM 0 HD13 ILE A 41 52.344 4.912 -9.716 1.00 0.00 H new ATOM 673 N SER A 42 57.285 3.198 -10.191 1.00 0.00 N ATOM 674 CA SER A 42 58.397 2.272 -10.004 1.00 0.00 C ATOM 675 C SER A 42 58.799 2.141 -8.541 1.00 0.00 C ATOM 676 O SER A 42 59.046 1.039 -8.057 1.00 0.00 O ATOM 677 CB SER A 42 59.632 2.700 -10.849 1.00 0.00 C ATOM 678 OG SER A 42 60.719 1.778 -10.755 1.00 0.00 O ATOM 0 H SER A 42 57.527 3.992 -10.784 1.00 0.00 H new ATOM 0 HA SER A 42 58.048 1.298 -10.347 1.00 0.00 H new ATOM 0 HB2 SER A 42 59.335 2.798 -11.893 1.00 0.00 H new ATOM 0 HB3 SER A 42 59.967 3.683 -10.520 1.00 0.00 H new ATOM 0 HG SER A 42 61.465 2.095 -11.305 1.00 0.00 H new ATOM 684 N THR A 43 58.853 3.259 -7.778 1.00 0.00 N ATOM 685 CA THR A 43 59.146 3.234 -6.348 1.00 0.00 C ATOM 686 C THR A 43 58.060 2.572 -5.516 1.00 0.00 C ATOM 687 O THR A 43 58.372 1.866 -4.562 1.00 0.00 O ATOM 688 CB THR A 43 59.496 4.605 -5.772 1.00 0.00 C ATOM 689 OG1 THR A 43 58.482 5.578 -5.998 1.00 0.00 O ATOM 690 CG2 THR A 43 60.800 5.119 -6.415 1.00 0.00 C ATOM 0 H THR A 43 58.693 4.196 -8.148 1.00 0.00 H new ATOM 0 HA THR A 43 60.038 2.611 -6.276 1.00 0.00 H new ATOM 0 HB THR A 43 59.604 4.470 -4.696 1.00 0.00 H new ATOM 0 HG1 THR A 43 57.779 5.193 -6.562 1.00 0.00 H new ATOM 0 HG21 THR A 43 61.048 6.097 -6.003 1.00 0.00 H new ATOM 0 HG22 THR A 43 61.610 4.420 -6.204 1.00 0.00 H new ATOM 0 HG23 THR A 43 60.665 5.203 -7.493 1.00 0.00 H new ATOM 698 N VAL A 44 56.759 2.733 -5.869 1.00 0.00 N ATOM 699 CA VAL A 44 55.654 2.016 -5.229 1.00 0.00 C ATOM 700 C VAL A 44 55.774 0.509 -5.446 1.00 0.00 C ATOM 701 O VAL A 44 55.652 -0.280 -4.506 1.00 0.00 O ATOM 702 CB VAL A 44 54.289 2.531 -5.704 1.00 0.00 C ATOM 703 CG1 VAL A 44 53.128 1.667 -5.165 1.00 0.00 C ATOM 704 CG2 VAL A 44 54.116 3.991 -5.239 1.00 0.00 C ATOM 0 H VAL A 44 56.458 3.368 -6.609 1.00 0.00 H new ATOM 0 HA VAL A 44 55.722 2.210 -4.159 1.00 0.00 H new ATOM 0 HB VAL A 44 54.260 2.472 -6.792 1.00 0.00 H new ATOM 0 HG11 VAL A 44 52.180 2.066 -5.525 1.00 0.00 H new ATOM 0 HG12 VAL A 44 53.246 0.641 -5.514 1.00 0.00 H new ATOM 0 HG13 VAL A 44 53.138 1.683 -4.075 1.00 0.00 H new ATOM 0 HG21 VAL A 44 53.148 4.367 -5.572 1.00 0.00 H new ATOM 0 HG22 VAL A 44 54.168 4.035 -4.151 1.00 0.00 H new ATOM 0 HG23 VAL A 44 54.910 4.605 -5.665 1.00 0.00 H new ATOM 714 N LYS A 45 56.084 0.072 -6.692 1.00 0.00 N ATOM 715 CA LYS A 45 56.367 -1.320 -7.011 1.00 0.00 C ATOM 716 C LYS A 45 57.605 -1.849 -6.295 1.00 0.00 C ATOM 717 O LYS A 45 57.595 -2.961 -5.769 1.00 0.00 O ATOM 718 CB LYS A 45 56.534 -1.531 -8.539 1.00 0.00 C ATOM 719 CG LYS A 45 55.221 -1.351 -9.324 1.00 0.00 C ATOM 720 CD LYS A 45 55.374 -1.562 -10.843 1.00 0.00 C ATOM 721 CE LYS A 45 55.682 -3.007 -11.244 1.00 0.00 C ATOM 722 NZ LYS A 45 55.739 -3.116 -12.715 1.00 0.00 N ATOM 0 H LYS A 45 56.141 0.693 -7.499 1.00 0.00 H new ATOM 0 HA LYS A 45 55.503 -1.884 -6.658 1.00 0.00 H new ATOM 0 HB2 LYS A 45 57.275 -0.827 -8.917 1.00 0.00 H new ATOM 0 HB3 LYS A 45 56.924 -2.533 -8.720 1.00 0.00 H new ATOM 0 HG2 LYS A 45 54.480 -2.053 -8.941 1.00 0.00 H new ATOM 0 HG3 LYS A 45 54.834 -0.348 -9.142 1.00 0.00 H new ATOM 0 HD2 LYS A 45 54.455 -1.247 -11.337 1.00 0.00 H new ATOM 0 HD3 LYS A 45 56.171 -0.916 -11.210 1.00 0.00 H new ATOM 0 HE2 LYS A 45 56.632 -3.320 -10.810 1.00 0.00 H new ATOM 0 HE3 LYS A 45 54.916 -3.675 -10.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 55.948 -4.099 -12.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 54.823 -2.835 -13.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 56.486 -2.491 -13.081 1.00 0.00 H new ATOM 736 N ARG A 46 58.700 -1.052 -6.220 1.00 0.00 N ATOM 737 CA ARG A 46 59.922 -1.394 -5.508 1.00 0.00 C ATOM 738 C ARG A 46 59.704 -1.609 -4.015 1.00 0.00 C ATOM 739 O ARG A 46 60.224 -2.570 -3.452 1.00 0.00 O ATOM 740 CB ARG A 46 61.017 -0.319 -5.729 1.00 0.00 C ATOM 741 CG ARG A 46 62.371 -0.653 -5.078 1.00 0.00 C ATOM 742 CD ARG A 46 63.463 0.371 -5.401 1.00 0.00 C ATOM 743 NE ARG A 46 64.730 -0.123 -4.773 1.00 0.00 N ATOM 744 CZ ARG A 46 65.938 0.479 -4.979 1.00 0.00 C ATOM 745 NH1 ARG A 46 66.023 1.599 -5.751 1.00 0.00 N ATOM 746 NH2 ARG A 46 67.053 -0.060 -4.410 1.00 0.00 N ATOM 0 H ARG A 46 58.742 -0.137 -6.668 1.00 0.00 H new ATOM 0 HA ARG A 46 60.255 -2.343 -5.927 1.00 0.00 H new ATOM 0 HB2 ARG A 46 61.166 -0.183 -6.800 1.00 0.00 H new ATOM 0 HB3 ARG A 46 60.661 0.632 -5.333 1.00 0.00 H new ATOM 0 HG2 ARG A 46 62.243 -0.710 -3.997 1.00 0.00 H new ATOM 0 HG3 ARG A 46 62.695 -1.638 -5.413 1.00 0.00 H new ATOM 0 HD2 ARG A 46 63.584 0.478 -6.479 1.00 0.00 H new ATOM 0 HD3 ARG A 46 63.197 1.353 -5.011 1.00 0.00 H new ATOM 0 HE ARG A 46 64.689 -0.942 -4.167 1.00 0.00 H new ATOM 0 HH11 ARG A 46 65.183 1.990 -6.177 1.00 0.00 H new ATOM 0 HH12 ARG A 46 66.927 2.046 -5.903 1.00 0.00 H new ATOM 0 HH21 ARG A 46 66.978 -0.902 -3.839 1.00 0.00 H new ATOM 0 HH22 ARG A 46 67.962 0.379 -4.555 1.00 0.00 H new ATOM 760 N VAL A 47 58.894 -0.755 -3.337 1.00 0.00 N ATOM 761 CA VAL A 47 58.519 -0.943 -1.935 1.00 0.00 C ATOM 762 C VAL A 47 57.749 -2.242 -1.722 1.00 0.00 C ATOM 763 O VAL A 47 58.069 -3.001 -0.804 1.00 0.00 O ATOM 764 CB VAL A 47 57.738 0.254 -1.382 1.00 0.00 C ATOM 765 CG1 VAL A 47 57.151 -0.025 0.020 1.00 0.00 C ATOM 766 CG2 VAL A 47 58.696 1.461 -1.290 1.00 0.00 C ATOM 0 H VAL A 47 58.489 0.080 -3.759 1.00 0.00 H new ATOM 0 HA VAL A 47 59.450 -1.014 -1.373 1.00 0.00 H new ATOM 0 HB VAL A 47 56.904 0.454 -2.055 1.00 0.00 H new ATOM 0 HG11 VAL A 47 56.607 0.853 0.368 1.00 0.00 H new ATOM 0 HG12 VAL A 47 56.471 -0.876 -0.033 1.00 0.00 H new ATOM 0 HG13 VAL A 47 57.960 -0.250 0.715 1.00 0.00 H new ATOM 0 HG21 VAL A 47 58.158 2.324 -0.898 1.00 0.00 H new ATOM 0 HG22 VAL A 47 59.525 1.218 -0.625 1.00 0.00 H new ATOM 0 HG23 VAL A 47 59.083 1.695 -2.282 1.00 0.00 H new ATOM 776 N LEU A 48 56.761 -2.575 -2.594 1.00 0.00 N ATOM 777 CA LEU A 48 56.105 -3.878 -2.554 1.00 0.00 C ATOM 778 C LEU A 48 57.031 -5.050 -2.815 1.00 0.00 C ATOM 779 O LEU A 48 57.018 -6.005 -2.043 1.00 0.00 O ATOM 780 CB LEU A 48 54.915 -3.969 -3.546 1.00 0.00 C ATOM 781 CG LEU A 48 53.658 -3.204 -3.080 1.00 0.00 C ATOM 782 CD1 LEU A 48 52.651 -3.022 -4.225 1.00 0.00 C ATOM 783 CD2 LEU A 48 52.983 -3.971 -1.931 1.00 0.00 C ATOM 0 H LEU A 48 56.414 -1.952 -3.324 1.00 0.00 H new ATOM 0 HA LEU A 48 55.746 -3.953 -1.528 1.00 0.00 H new ATOM 0 HB2 LEU A 48 55.230 -3.578 -4.514 1.00 0.00 H new ATOM 0 HB3 LEU A 48 54.657 -5.018 -3.695 1.00 0.00 H new ATOM 0 HG LEU A 48 53.974 -2.217 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 48 51.779 -2.479 -3.860 1.00 0.00 H new ATOM 0 HD12 LEU A 48 53.117 -2.458 -5.033 1.00 0.00 H new ATOM 0 HD13 LEU A 48 52.341 -3.999 -4.596 1.00 0.00 H new ATOM 0 HD21 LEU A 48 52.096 -3.429 -1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 48 52.695 -4.964 -2.276 1.00 0.00 H new ATOM 0 HD23 LEU A 48 53.679 -4.064 -1.098 1.00 0.00 H new ATOM 795 N TYR A 49 57.918 -4.992 -3.836 1.00 0.00 N ATOM 796 CA TYR A 49 58.932 -6.020 -4.004 1.00 0.00 C ATOM 797 C TYR A 49 59.912 -6.152 -2.864 1.00 0.00 C ATOM 798 O TYR A 49 60.144 -7.271 -2.420 1.00 0.00 O ATOM 799 CB TYR A 49 59.736 -5.873 -5.330 1.00 0.00 C ATOM 800 CG TYR A 49 59.036 -6.619 -6.429 1.00 0.00 C ATOM 801 CD1 TYR A 49 59.347 -7.982 -6.578 1.00 0.00 C ATOM 802 CD2 TYR A 49 58.065 -6.047 -7.266 1.00 0.00 C ATOM 803 CE1 TYR A 49 58.714 -8.762 -7.550 1.00 0.00 C ATOM 804 CE2 TYR A 49 57.418 -6.828 -8.237 1.00 0.00 C ATOM 805 CZ TYR A 49 57.746 -8.185 -8.383 1.00 0.00 C ATOM 806 OH TYR A 49 57.102 -8.973 -9.359 1.00 0.00 O ATOM 0 H TYR A 49 57.941 -4.251 -4.537 1.00 0.00 H new ATOM 0 HA TYR A 49 58.335 -6.931 -4.029 1.00 0.00 H new ATOM 0 HB2 TYR A 49 59.831 -4.820 -5.595 1.00 0.00 H new ATOM 0 HB3 TYR A 49 60.746 -6.261 -5.199 1.00 0.00 H new ATOM 0 HD1 TYR A 49 60.086 -8.433 -5.932 1.00 0.00 H new ATOM 0 HD2 TYR A 49 57.815 -5.002 -7.163 1.00 0.00 H new ATOM 0 HE1 TYR A 49 58.970 -9.806 -7.659 1.00 0.00 H new ATOM 0 HE2 TYR A 49 56.666 -6.384 -8.873 1.00 0.00 H new ATOM 0 HH TYR A 49 56.458 -8.422 -9.851 1.00 0.00 H new ATOM 816 N ARG A 50 60.481 -5.056 -2.317 1.00 0.00 N ATOM 817 CA ARG A 50 61.421 -5.167 -1.214 1.00 0.00 C ATOM 818 C ARG A 50 60.771 -5.756 0.035 1.00 0.00 C ATOM 819 O ARG A 50 61.291 -6.709 0.611 1.00 0.00 O ATOM 820 CB ARG A 50 62.066 -3.779 -0.931 1.00 0.00 C ATOM 821 CG ARG A 50 63.184 -3.768 0.131 1.00 0.00 C ATOM 822 CD ARG A 50 62.734 -3.458 1.567 1.00 0.00 C ATOM 823 NE ARG A 50 62.458 -1.990 1.697 1.00 0.00 N ATOM 824 CZ ARG A 50 62.131 -1.427 2.899 1.00 0.00 C ATOM 825 NH1 ARG A 50 61.987 -2.211 4.006 1.00 0.00 N ATOM 826 NH2 ARG A 50 61.953 -0.077 2.980 1.00 0.00 N ATOM 0 H ARG A 50 60.300 -4.101 -2.627 1.00 0.00 H new ATOM 0 HA ARG A 50 62.208 -5.863 -1.503 1.00 0.00 H new ATOM 0 HB2 ARG A 50 62.473 -3.390 -1.865 1.00 0.00 H new ATOM 0 HB3 ARG A 50 61.282 -3.092 -0.614 1.00 0.00 H new ATOM 0 HG2 ARG A 50 63.675 -4.741 0.126 1.00 0.00 H new ATOM 0 HG3 ARG A 50 63.932 -3.032 -0.163 1.00 0.00 H new ATOM 0 HD2 ARG A 50 61.839 -4.030 1.811 1.00 0.00 H new ATOM 0 HD3 ARG A 50 63.507 -3.758 2.275 1.00 0.00 H new ATOM 0 HE ARG A 50 62.516 -1.397 0.869 1.00 0.00 H new ATOM 0 HH11 ARG A 50 62.123 -3.220 3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 50 61.743 -1.789 4.902 1.00 0.00 H new ATOM 0 HH21 ARG A 50 62.064 0.503 2.148 1.00 0.00 H new ATOM 0 HH22 ARG A 50 61.709 0.353 3.872 1.00 0.00 H new ATOM 840 N HIS A 51 59.566 -5.260 0.419 1.00 0.00 N ATOM 841 CA HIS A 51 58.796 -5.781 1.537 1.00 0.00 C ATOM 842 C HIS A 51 58.283 -7.204 1.367 1.00 0.00 C ATOM 843 O HIS A 51 58.393 -8.011 2.287 1.00 0.00 O ATOM 844 CB HIS A 51 57.615 -4.830 1.873 1.00 0.00 C ATOM 845 CG HIS A 51 56.745 -5.254 3.030 1.00 0.00 C ATOM 846 ND1 HIS A 51 57.199 -5.450 4.316 1.00 0.00 N ATOM 847 CD2 HIS A 51 55.402 -5.483 3.073 1.00 0.00 C ATOM 848 CE1 HIS A 51 56.120 -5.789 5.066 1.00 0.00 C ATOM 849 NE2 HIS A 51 55.010 -5.819 4.356 1.00 0.00 N ATOM 0 H HIS A 51 59.113 -4.479 -0.056 1.00 0.00 H new ATOM 0 HA HIS A 51 59.504 -5.826 2.365 1.00 0.00 H new ATOM 0 HB2 HIS A 51 58.019 -3.841 2.089 1.00 0.00 H new ATOM 0 HB3 HIS A 51 56.988 -4.732 0.987 1.00 0.00 H new ATOM 0 HD2 HIS A 51 54.738 -5.412 2.225 1.00 0.00 H new ATOM 0 HE1 HIS A 51 56.166 -6.009 6.122 1.00 0.00 H new ATOM 0 HE2 HIS A 51 54.069 -6.041 4.681 1.00 0.00 H new ATOM 857 N ASN A 52 57.701 -7.565 0.196 1.00 0.00 N ATOM 858 CA ASN A 52 57.241 -8.924 -0.058 1.00 0.00 C ATOM 859 C ASN A 52 58.382 -9.930 -0.140 1.00 0.00 C ATOM 860 O ASN A 52 58.271 -11.035 0.385 1.00 0.00 O ATOM 861 CB ASN A 52 56.431 -9.052 -1.384 1.00 0.00 C ATOM 862 CG ASN A 52 55.030 -8.416 -1.385 1.00 0.00 C ATOM 863 OD1 ASN A 52 54.455 -8.246 -2.464 1.00 0.00 O ATOM 864 ND2 ASN A 52 54.454 -8.094 -0.199 1.00 0.00 N ATOM 0 H ASN A 52 57.546 -6.921 -0.580 1.00 0.00 H new ATOM 0 HA ASN A 52 56.603 -9.147 0.797 1.00 0.00 H new ATOM 0 HB2 ASN A 52 57.014 -8.600 -2.187 1.00 0.00 H new ATOM 0 HB3 ASN A 52 56.327 -10.111 -1.622 1.00 0.00 H new ATOM 0 HD21 ASN A 52 53.515 -7.697 -0.179 1.00 0.00 H new ATOM 0 HD22 ASN A 52 54.960 -8.249 0.673 1.00 0.00 H new