USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 324 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 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot -140:sc= -4.66! USER MOD Single : A 25 HIS : no HE2:sc= -5.87! C(o=-5.9!,f=-3.1!) USER MOD Single : A 27 THR OG1 : rot 138:sc= -4.18! USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -8.85! C(o=-8.8!,f=-19!) USER MOD Single : A 33 ASN : amide:sc= -1.01 K(o=-1,f=-3.4!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -1.17 X(o=-1.2,f=-0.96) USER MOD ----------------------------------------------------------------- ATOM 129 N GLN A 10 5.324 -2.951 6.757 1.00 0.00 N ATOM 130 CA GLN A 10 4.816 -3.435 5.485 1.00 0.00 C ATOM 131 C GLN A 10 4.750 -2.291 4.470 1.00 0.00 C ATOM 132 O GLN A 10 5.130 -2.461 3.313 1.00 0.00 O ATOM 133 CB GLN A 10 3.447 -4.095 5.657 1.00 0.00 C ATOM 134 CG GLN A 10 3.292 -5.291 4.715 1.00 0.00 C ATOM 135 CD GLN A 10 3.349 -6.610 5.489 1.00 0.00 C ATOM 136 OE1 GLN A 10 4.389 -7.231 5.632 1.00 0.00 O ATOM 137 NE2 GLN A 10 2.176 -7.000 5.979 1.00 0.00 N ATOM 0 HA GLN A 10 5.502 -4.192 5.106 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.324 -4.423 6.689 1.00 0.00 H new ATOM 0 HB3 GLN A 10 2.661 -3.367 5.458 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.344 -5.218 4.182 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.082 -5.272 3.964 1.00 0.00 H new ATOM 0 HE21 GLN A 10 1.343 -6.432 5.822 1.00 0.00 H new ATOM 0 HE22 GLN A 10 2.109 -7.867 6.512 1.00 0.00 H new ATOM 146 N CYS A 11 4.264 -1.152 4.941 1.00 0.00 N ATOM 147 CA CYS A 11 4.143 0.019 4.089 1.00 0.00 C ATOM 148 C CYS A 11 5.162 1.060 4.556 1.00 0.00 C ATOM 149 O CYS A 11 4.828 2.233 4.714 1.00 0.00 O ATOM 150 CB CYS A 11 2.717 0.575 4.091 1.00 0.00 C ATOM 151 SG CYS A 11 1.408 -0.671 4.382 1.00 0.00 S ATOM 0 H CYS A 11 3.949 -1.015 5.902 1.00 0.00 H new ATOM 0 HA CYS A 11 4.354 -0.256 3.056 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.643 1.345 4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.530 1.061 3.133 1.00 0.00 H new ATOM 156 N ALA A 12 6.384 0.593 4.763 1.00 0.00 N ATOM 157 CA ALA A 12 7.455 1.469 5.209 1.00 0.00 C ATOM 158 C ALA A 12 8.479 1.627 4.084 1.00 0.00 C ATOM 159 O ALA A 12 9.681 1.496 4.311 1.00 0.00 O ATOM 160 CB ALA A 12 8.076 0.906 6.489 1.00 0.00 C ATOM 0 H ALA A 12 6.657 -0.381 4.630 1.00 0.00 H new ATOM 0 HA ALA A 12 7.068 2.460 5.444 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.879 1.563 6.823 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.314 0.841 7.265 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.478 -0.088 6.292 1.00 0.00 H new ATOM 166 N VAL A 13 7.967 1.908 2.895 1.00 0.00 N ATOM 167 CA VAL A 13 8.823 2.086 1.734 1.00 0.00 C ATOM 168 C VAL A 13 9.283 3.544 1.664 1.00 0.00 C ATOM 169 O VAL A 13 8.566 4.446 2.094 1.00 0.00 O ATOM 170 CB VAL A 13 8.092 1.629 0.470 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.049 0.921 -0.491 1.00 0.00 C ATOM 172 CG2 VAL A 13 6.902 0.732 0.819 1.00 0.00 C ATOM 0 H VAL A 13 6.970 2.017 2.710 1.00 0.00 H new ATOM 0 HA VAL A 13 9.716 1.467 1.819 1.00 0.00 H new ATOM 0 HB VAL A 13 7.707 2.516 -0.034 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.504 0.606 -1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.848 1.604 -0.778 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.477 0.047 0.000 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.400 0.421 -0.097 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.255 -0.148 1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.202 1.284 1.447 1.00 0.00 H new ATOM 182 N PRO A 14 10.508 3.733 1.105 1.00 0.00 N ATOM 183 CA PRO A 14 11.073 5.066 0.973 1.00 0.00 C ATOM 184 C PRO A 14 10.397 5.838 -0.162 1.00 0.00 C ATOM 185 O PRO A 14 10.758 6.980 -0.442 1.00 0.00 O ATOM 186 CB PRO A 14 12.558 4.842 0.738 1.00 0.00 C ATOM 187 CG PRO A 14 12.695 3.398 0.285 1.00 0.00 C ATOM 188 CD PRO A 14 11.385 2.688 0.586 1.00 0.00 C ATOM 0 HA PRO A 14 10.912 5.681 1.858 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.941 5.527 -0.019 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.129 5.021 1.649 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.918 3.352 -0.781 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.521 2.912 0.805 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.968 2.230 -0.311 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.525 1.890 1.315 1.00 0.00 H new ATOM 196 N ALA A 15 9.428 5.183 -0.785 1.00 0.00 N ATOM 197 CA ALA A 15 8.699 5.794 -1.883 1.00 0.00 C ATOM 198 C ALA A 15 9.431 5.510 -3.196 1.00 0.00 C ATOM 199 O ALA A 15 8.825 5.533 -4.266 1.00 0.00 O ATOM 200 CB ALA A 15 8.536 7.292 -1.618 1.00 0.00 C ATOM 0 H ALA A 15 9.131 4.236 -0.550 1.00 0.00 H new ATOM 0 HA ALA A 15 7.699 5.367 -1.964 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.989 7.750 -2.442 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.984 7.439 -0.690 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.519 7.756 -1.533 1.00 0.00 H new ATOM 206 N LYS A 16 10.724 5.250 -3.071 1.00 0.00 N ATOM 207 CA LYS A 16 11.546 4.962 -4.235 1.00 0.00 C ATOM 208 C LYS A 16 11.572 3.451 -4.474 1.00 0.00 C ATOM 209 O LYS A 16 12.342 2.963 -5.300 1.00 0.00 O ATOM 210 CB LYS A 16 12.935 5.584 -4.077 1.00 0.00 C ATOM 211 CG LYS A 16 13.679 4.970 -2.890 1.00 0.00 C ATOM 212 CD LYS A 16 14.565 3.806 -3.341 1.00 0.00 C ATOM 213 CE LYS A 16 15.703 4.299 -4.237 1.00 0.00 C ATOM 214 NZ LYS A 16 15.899 3.378 -5.379 1.00 0.00 N ATOM 0 H LYS A 16 11.223 5.233 -2.182 1.00 0.00 H new ATOM 0 HA LYS A 16 11.117 5.419 -5.127 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.511 5.432 -4.990 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.841 6.661 -3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.291 5.731 -2.406 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.961 4.619 -2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.978 3.299 -2.469 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.964 3.074 -3.880 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.477 5.300 -4.604 1.00 0.00 H new ATOM 0 HE3 LYS A 16 16.624 4.372 -3.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.675 3.727 -5.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.136 2.430 -5.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.024 3.329 -5.940 1.00 0.00 H new ATOM 228 N ASP A 17 10.722 2.752 -3.737 1.00 0.00 N ATOM 229 CA ASP A 17 10.638 1.307 -3.858 1.00 0.00 C ATOM 230 C ASP A 17 9.168 0.892 -3.957 1.00 0.00 C ATOM 231 O ASP A 17 8.832 -0.272 -3.743 1.00 0.00 O ATOM 232 CB ASP A 17 11.243 0.615 -2.635 1.00 0.00 C ATOM 233 CG ASP A 17 12.410 -0.327 -2.937 1.00 0.00 C ATOM 234 OD1 ASP A 17 12.167 -1.320 -3.656 1.00 0.00 O ATOM 235 OD2 ASP A 17 13.520 -0.032 -2.442 1.00 0.00 O ATOM 0 H ASP A 17 10.085 3.160 -3.053 1.00 0.00 H new ATOM 0 HA ASP A 17 11.191 1.011 -4.750 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.584 1.379 -1.936 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.459 0.049 -2.132 1.00 0.00 H new ATOM 240 N ARG A 18 8.332 1.867 -4.281 1.00 0.00 N ATOM 241 CA ARG A 18 6.906 1.618 -4.411 1.00 0.00 C ATOM 242 C ARG A 18 6.614 0.877 -5.718 1.00 0.00 C ATOM 243 O ARG A 18 6.863 1.402 -6.802 1.00 0.00 O ATOM 244 CB ARG A 18 6.114 2.926 -4.386 1.00 0.00 C ATOM 245 CG ARG A 18 6.587 3.832 -3.247 1.00 0.00 C ATOM 246 CD ARG A 18 6.281 3.205 -1.885 1.00 0.00 C ATOM 247 NE ARG A 18 6.322 4.242 -0.830 1.00 0.00 N ATOM 248 CZ ARG A 18 5.481 5.283 -0.766 1.00 0.00 C ATOM 249 NH1 ARG A 18 4.527 5.432 -1.696 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.593 6.176 0.227 1.00 0.00 N ATOM 0 H ARG A 18 8.614 2.831 -4.457 1.00 0.00 H new ATOM 0 HA ARG A 18 6.598 1.004 -3.565 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.229 3.443 -5.339 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.052 2.710 -4.267 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.659 4.007 -3.338 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.098 4.803 -3.323 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.298 2.733 -1.905 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.006 2.422 -1.665 1.00 0.00 H new ATOM 0 HE ARG A 18 7.036 4.159 -0.106 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.441 4.753 -2.452 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.887 6.224 -1.647 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.319 6.063 0.935 1.00 0.00 H new ATOM 0 HH22 ARG A 18 4.952 6.968 0.275 1.00 0.00 H new ATOM 264 N VAL A 19 6.088 -0.330 -5.572 1.00 0.00 N ATOM 265 CA VAL A 19 5.759 -1.148 -6.727 1.00 0.00 C ATOM 266 C VAL A 19 4.476 -0.618 -7.372 1.00 0.00 C ATOM 267 O VAL A 19 4.114 -1.033 -8.472 1.00 0.00 O ATOM 268 CB VAL A 19 5.658 -2.618 -6.316 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.482 -3.519 -7.540 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.877 -3.042 -5.493 1.00 0.00 C ATOM 0 H VAL A 19 5.881 -0.761 -4.671 1.00 0.00 H new ATOM 0 HA VAL A 19 6.549 -1.088 -7.476 1.00 0.00 H new ATOM 0 HB VAL A 19 4.774 -2.730 -5.688 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.413 -4.559 -7.220 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.570 -3.241 -8.069 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.337 -3.400 -8.205 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.780 -4.091 -5.214 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.781 -2.906 -6.086 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.939 -2.431 -4.593 1.00 0.00 H new ATOM 280 N ASP A 20 3.825 0.290 -6.660 1.00 0.00 N ATOM 281 CA ASP A 20 2.591 0.881 -7.150 1.00 0.00 C ATOM 282 C ASP A 20 1.567 -0.227 -7.406 1.00 0.00 C ATOM 283 O ASP A 20 1.741 -1.041 -8.312 1.00 0.00 O ATOM 284 CB ASP A 20 2.821 1.625 -8.467 1.00 0.00 C ATOM 285 CG ASP A 20 1.615 2.413 -8.983 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.648 2.547 -8.203 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.688 2.863 -10.147 1.00 0.00 O ATOM 0 H ASP A 20 4.129 0.631 -5.748 1.00 0.00 H new ATOM 0 HA ASP A 20 2.231 1.583 -6.398 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.657 2.312 -8.337 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.117 0.903 -9.228 1.00 0.00 H new ATOM 292 N CYS A 21 0.522 -0.223 -6.591 1.00 0.00 N ATOM 293 CA CYS A 21 -0.530 -1.217 -6.718 1.00 0.00 C ATOM 294 C CYS A 21 -1.386 -0.858 -7.934 1.00 0.00 C ATOM 295 O CYS A 21 -2.118 -1.700 -8.453 1.00 0.00 O ATOM 296 CB CYS A 21 -1.367 -1.321 -5.441 1.00 0.00 C ATOM 297 SG CYS A 21 -1.783 -3.029 -4.934 1.00 0.00 S ATOM 0 H CYS A 21 0.382 0.453 -5.840 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.087 -2.202 -6.865 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.826 -0.837 -4.628 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.293 -0.764 -5.584 1.00 0.00 H new ATOM 302 N GLY A 22 -1.266 0.393 -8.354 1.00 0.00 N ATOM 303 CA GLY A 22 -2.020 0.874 -9.499 1.00 0.00 C ATOM 304 C GLY A 22 -3.525 0.811 -9.230 1.00 0.00 C ATOM 305 O GLY A 22 -4.225 -0.034 -9.788 1.00 0.00 O ATOM 0 H GLY A 22 -0.658 1.088 -7.922 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.730 1.900 -9.725 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.778 0.274 -10.376 1.00 0.00 H new ATOM 309 N TYR A 23 -3.980 1.716 -8.376 1.00 0.00 N ATOM 310 CA TYR A 23 -5.389 1.774 -8.026 1.00 0.00 C ATOM 311 C TYR A 23 -5.872 3.223 -7.936 1.00 0.00 C ATOM 312 O TYR A 23 -5.131 4.102 -7.499 1.00 0.00 O ATOM 313 CB TYR A 23 -5.508 1.123 -6.647 1.00 0.00 C ATOM 314 CG TYR A 23 -6.730 0.216 -6.491 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.010 -0.736 -7.450 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.553 0.349 -5.391 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.160 -1.590 -7.303 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.703 -0.504 -5.244 1.00 0.00 C ATOM 319 CZ TYR A 23 -8.950 -1.432 -6.207 1.00 0.00 C ATOM 320 OH TYR A 23 -10.036 -2.239 -6.068 1.00 0.00 O ATOM 0 H TYR A 23 -3.397 2.415 -7.916 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.993 1.269 -8.780 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.608 0.539 -6.453 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.550 1.906 -5.889 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.366 -0.841 -8.311 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.334 1.094 -4.640 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.390 -2.339 -8.046 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.355 -0.409 -4.388 1.00 0.00 H new ATOM 0 HH TYR A 23 -10.789 -1.717 -5.720 1.00 0.00 H new ATOM 330 N PRO A 24 -7.144 3.432 -8.369 1.00 0.00 N ATOM 331 CA PRO A 24 -7.735 4.760 -8.342 1.00 0.00 C ATOM 332 C PRO A 24 -8.117 5.161 -6.916 1.00 0.00 C ATOM 333 O PRO A 24 -7.417 5.946 -6.279 1.00 0.00 O ATOM 334 CB PRO A 24 -8.931 4.677 -9.276 1.00 0.00 C ATOM 335 CG PRO A 24 -9.240 3.196 -9.429 1.00 0.00 C ATOM 336 CD PRO A 24 -8.051 2.415 -8.893 1.00 0.00 C ATOM 0 HA PRO A 24 -7.043 5.535 -8.670 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.786 5.214 -8.864 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.705 5.130 -10.241 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.146 2.936 -8.881 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.419 2.949 -10.476 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.355 1.716 -8.113 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.576 1.828 -9.679 1.00 0.00 H new ATOM 344 N HIS A 25 -9.227 4.602 -6.456 1.00 0.00 N ATOM 345 CA HIS A 25 -9.711 4.892 -5.116 1.00 0.00 C ATOM 346 C HIS A 25 -8.760 4.283 -4.084 1.00 0.00 C ATOM 347 O HIS A 25 -8.856 3.097 -3.771 1.00 0.00 O ATOM 348 CB HIS A 25 -11.155 4.416 -4.946 1.00 0.00 C ATOM 349 CG HIS A 25 -11.287 3.107 -4.206 1.00 0.00 C ATOM 350 ND1 HIS A 25 -11.999 2.981 -3.026 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.792 1.868 -4.491 1.00 0.00 C ATOM 352 CE1 HIS A 25 -11.928 1.719 -2.627 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.179 1.031 -3.536 1.00 0.00 N ATOM 0 H HIS A 25 -9.805 3.950 -6.987 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.724 5.970 -4.955 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.719 5.181 -4.413 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.611 4.312 -5.931 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -12.494 3.732 -2.545 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -10.188 1.612 -5.348 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -12.383 1.308 -1.738 1.00 0.00 H new ATOM 362 N VAL A 26 -7.864 5.121 -3.585 1.00 0.00 N ATOM 363 CA VAL A 26 -6.896 4.680 -2.595 1.00 0.00 C ATOM 364 C VAL A 26 -7.005 5.566 -1.352 1.00 0.00 C ATOM 365 O VAL A 26 -6.989 6.792 -1.456 1.00 0.00 O ATOM 366 CB VAL A 26 -5.492 4.672 -3.203 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.352 3.558 -4.243 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.149 6.034 -3.808 1.00 0.00 C ATOM 0 H VAL A 26 -7.788 6.104 -3.848 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.106 3.657 -2.284 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.780 4.473 -2.402 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.345 3.574 -4.660 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.533 2.593 -3.769 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.078 3.712 -5.041 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.146 6.001 -4.233 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.867 6.276 -4.591 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.189 6.798 -3.031 1.00 0.00 H new ATOM 378 N THR A 27 -7.112 4.911 -0.205 1.00 0.00 N ATOM 379 CA THR A 27 -7.222 5.624 1.056 1.00 0.00 C ATOM 380 C THR A 27 -6.307 4.994 2.107 1.00 0.00 C ATOM 381 O THR A 27 -5.725 3.935 1.874 1.00 0.00 O ATOM 382 CB THR A 27 -8.697 5.638 1.463 1.00 0.00 C ATOM 383 OG1 THR A 27 -8.924 4.333 1.989 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.637 5.723 0.259 1.00 0.00 C ATOM 0 H THR A 27 -7.125 3.894 -0.123 1.00 0.00 H new ATOM 0 HA THR A 27 -6.887 6.657 0.958 1.00 0.00 H new ATOM 0 HB THR A 27 -8.882 6.482 2.127 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.472 4.397 2.799 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.671 5.730 0.604 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.434 6.638 -0.297 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.477 4.862 -0.389 1.00 0.00 H new ATOM 392 N PRO A 28 -6.205 5.689 3.272 1.00 0.00 N ATOM 393 CA PRO A 28 -5.371 5.208 4.360 1.00 0.00 C ATOM 394 C PRO A 28 -6.032 4.031 5.079 1.00 0.00 C ATOM 395 O PRO A 28 -5.899 3.887 6.294 1.00 0.00 O ATOM 396 CB PRO A 28 -5.165 6.415 5.260 1.00 0.00 C ATOM 397 CG PRO A 28 -6.264 7.399 4.896 1.00 0.00 C ATOM 398 CD PRO A 28 -6.880 6.946 3.583 1.00 0.00 C ATOM 0 HA PRO A 28 -4.414 4.817 4.015 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.226 6.133 6.311 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.180 6.855 5.104 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.020 7.434 5.680 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.858 8.406 4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.957 6.804 3.678 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.724 7.685 2.797 1.00 0.00 H new ATOM 406 N LYS A 29 -6.731 3.219 4.300 1.00 0.00 N ATOM 407 CA LYS A 29 -7.413 2.059 4.848 1.00 0.00 C ATOM 408 C LYS A 29 -8.087 1.286 3.712 1.00 0.00 C ATOM 409 O LYS A 29 -7.939 0.069 3.612 1.00 0.00 O ATOM 410 CB LYS A 29 -8.375 2.479 5.961 1.00 0.00 C ATOM 411 CG LYS A 29 -8.618 1.329 6.939 1.00 0.00 C ATOM 412 CD LYS A 29 -9.958 0.645 6.660 1.00 0.00 C ATOM 413 CE LYS A 29 -11.127 1.549 7.054 1.00 0.00 C ATOM 414 NZ LYS A 29 -12.415 0.851 6.844 1.00 0.00 N ATOM 0 H LYS A 29 -6.840 3.341 3.293 1.00 0.00 H new ATOM 0 HA LYS A 29 -6.698 1.382 5.315 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.966 3.336 6.496 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.322 2.798 5.526 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.811 0.601 6.858 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.605 1.707 7.961 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.029 0.394 5.602 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -10.015 -0.292 7.215 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.032 1.842 8.100 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.102 2.464 6.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.198 1.479 7.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -12.511 0.593 5.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.442 -0.010 7.427 1.00 0.00 H new ATOM 428 N GLU A 30 -8.813 2.025 2.886 1.00 0.00 N ATOM 429 CA GLU A 30 -9.510 1.424 1.761 1.00 0.00 C ATOM 430 C GLU A 30 -8.506 0.881 0.743 1.00 0.00 C ATOM 431 O GLU A 30 -8.809 -0.056 0.005 1.00 0.00 O ATOM 432 CB GLU A 30 -10.465 2.425 1.109 1.00 0.00 C ATOM 433 CG GLU A 30 -11.723 1.726 0.589 1.00 0.00 C ATOM 434 CD GLU A 30 -12.645 1.325 1.743 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.107 1.111 2.851 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.866 1.242 1.490 1.00 0.00 O ATOM 0 H GLU A 30 -8.934 3.034 2.973 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.107 0.591 2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.743 3.191 1.832 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.960 2.932 0.286 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -12.256 2.389 -0.093 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.442 0.840 0.019 1.00 0.00 H new ATOM 443 N CYS A 31 -7.331 1.492 0.734 1.00 0.00 N ATOM 444 CA CYS A 31 -6.280 1.082 -0.182 1.00 0.00 C ATOM 445 C CYS A 31 -5.537 -0.103 0.439 1.00 0.00 C ATOM 446 O CYS A 31 -5.085 -0.998 -0.273 1.00 0.00 O ATOM 447 CB CYS A 31 -5.334 2.239 -0.512 1.00 0.00 C ATOM 448 SG CYS A 31 -3.642 1.733 -0.991 1.00 0.00 S ATOM 0 H CYS A 31 -7.083 2.269 1.347 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.720 0.777 -1.131 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.767 2.824 -1.324 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.270 2.896 0.355 1.00 0.00 H new ATOM 453 N ASN A 32 -5.435 -0.071 1.759 1.00 0.00 N ATOM 454 CA ASN A 32 -4.756 -1.131 2.484 1.00 0.00 C ATOM 455 C ASN A 32 -5.769 -2.211 2.869 1.00 0.00 C ATOM 456 O ASN A 32 -5.428 -3.168 3.562 1.00 0.00 O ATOM 457 CB ASN A 32 -4.119 -0.600 3.769 1.00 0.00 C ATOM 458 CG ASN A 32 -5.166 -0.435 4.873 1.00 0.00 C ATOM 459 OD1 ASN A 32 -6.260 -0.972 4.811 1.00 0.00 O ATOM 460 ND2 ASN A 32 -4.772 0.335 5.883 1.00 0.00 N ATOM 0 H ASN A 32 -5.812 0.673 2.346 1.00 0.00 H new ATOM 0 HA ASN A 32 -3.978 -1.536 1.837 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.339 -1.285 4.102 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.639 0.359 3.572 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.400 0.506 6.669 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -3.842 0.754 5.872 1.00 0.00 H new ATOM 467 N ASN A 33 -6.995 -2.019 2.404 1.00 0.00 N ATOM 468 CA ASN A 33 -8.060 -2.965 2.692 1.00 0.00 C ATOM 469 C ASN A 33 -8.362 -3.784 1.435 1.00 0.00 C ATOM 470 O ASN A 33 -8.647 -4.978 1.522 1.00 0.00 O ATOM 471 CB ASN A 33 -9.344 -2.240 3.102 1.00 0.00 C ATOM 472 CG ASN A 33 -10.477 -3.235 3.358 1.00 0.00 C ATOM 473 OD1 ASN A 33 -10.902 -3.971 2.483 1.00 0.00 O ATOM 474 ND2 ASN A 33 -10.942 -3.216 4.604 1.00 0.00 N ATOM 0 H ASN A 33 -7.274 -1.223 1.830 1.00 0.00 H new ATOM 0 HA ASN A 33 -7.730 -3.606 3.509 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.162 -1.651 4.001 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.638 -1.542 2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -11.699 -3.843 4.875 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -10.541 -2.575 5.288 1.00 0.00 H new ATOM 481 N ARG A 34 -8.288 -3.111 0.296 1.00 0.00 N ATOM 482 CA ARG A 34 -8.549 -3.763 -0.976 1.00 0.00 C ATOM 483 C ARG A 34 -7.550 -4.898 -1.206 1.00 0.00 C ATOM 484 O ARG A 34 -7.856 -5.868 -1.898 1.00 0.00 O ATOM 485 CB ARG A 34 -8.454 -2.767 -2.134 1.00 0.00 C ATOM 486 CG ARG A 34 -9.331 -3.207 -3.308 1.00 0.00 C ATOM 487 CD ARG A 34 -8.765 -4.464 -3.973 1.00 0.00 C ATOM 488 NE ARG A 34 -9.024 -4.426 -5.430 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.140 -4.893 -6.007 1.00 0.00 C ATOM 490 NH1 ARG A 34 -11.107 -5.436 -5.254 1.00 0.00 N ATOM 491 NH2 ARG A 34 -10.289 -4.817 -7.336 1.00 0.00 N ATOM 0 H ARG A 34 -8.051 -2.121 0.228 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.561 -4.167 -0.940 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.763 -1.778 -1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.418 -2.682 -2.461 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.344 -3.402 -2.957 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.396 -2.402 -4.040 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -7.693 -4.532 -3.787 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.221 -5.353 -3.537 1.00 0.00 H new ATOM 0 HE ARG A 34 -8.309 -4.019 -6.032 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.993 -5.494 -4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.956 -5.791 -5.693 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.553 -4.404 -7.909 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -11.138 -5.172 -7.775 1.00 0.00 H new ATOM 505 N GLY A 35 -6.376 -4.740 -0.612 1.00 0.00 N ATOM 506 CA GLY A 35 -5.330 -5.741 -0.744 1.00 0.00 C ATOM 507 C GLY A 35 -4.023 -5.107 -1.225 1.00 0.00 C ATOM 508 O GLY A 35 -3.607 -5.323 -2.363 1.00 0.00 O ATOM 0 H GLY A 35 -6.126 -3.934 -0.038 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.169 -6.232 0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.645 -6.511 -1.448 1.00 0.00 H new ATOM 512 N CYS A 36 -3.412 -4.339 -0.336 1.00 0.00 N ATOM 513 CA CYS A 36 -2.161 -3.673 -0.656 1.00 0.00 C ATOM 514 C CYS A 36 -1.829 -2.703 0.480 1.00 0.00 C ATOM 515 O CYS A 36 -2.290 -2.880 1.607 1.00 0.00 O ATOM 516 CB CYS A 36 -2.228 -2.963 -2.010 1.00 0.00 C ATOM 517 SG CYS A 36 -0.906 -3.428 -3.186 1.00 0.00 S ATOM 0 H CYS A 36 -3.760 -4.163 0.606 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.365 -4.413 -0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.194 -3.175 -2.468 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.184 -1.887 -1.843 1.00 0.00 H new ATOM 522 N CYS A 37 -1.030 -1.701 0.145 1.00 0.00 N ATOM 523 CA CYS A 37 -0.631 -0.703 1.123 1.00 0.00 C ATOM 524 C CYS A 37 -0.978 0.680 0.569 1.00 0.00 C ATOM 525 O CYS A 37 -1.056 0.864 -0.645 1.00 0.00 O ATOM 526 CB CYS A 37 0.854 -0.820 1.476 1.00 0.00 C ATOM 527 SG CYS A 37 1.224 -1.938 2.877 1.00 0.00 S ATOM 0 H CYS A 37 -0.648 -1.559 -0.790 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.173 -0.866 2.054 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.395 -1.170 0.597 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.236 0.173 1.711 1.00 0.00 H new ATOM 532 N PHE A 38 -1.178 1.616 1.484 1.00 0.00 N ATOM 533 CA PHE A 38 -1.515 2.977 1.102 1.00 0.00 C ATOM 534 C PHE A 38 -0.461 3.965 1.605 1.00 0.00 C ATOM 535 O PHE A 38 0.478 3.577 2.299 1.00 0.00 O ATOM 536 CB PHE A 38 -2.858 3.305 1.757 1.00 0.00 C ATOM 537 CG PHE A 38 -3.293 4.763 1.588 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.994 5.139 0.485 1.00 0.00 C ATOM 539 CD2 PHE A 38 -2.979 5.681 2.540 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.397 6.492 0.328 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.382 7.033 2.383 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.083 7.410 1.280 1.00 0.00 C ATOM 0 H PHE A 38 -1.113 1.459 2.490 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.561 3.058 0.016 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.625 2.656 1.334 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.798 3.075 2.821 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.244 4.409 -0.271 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.423 5.382 3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.953 6.791 -0.548 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.132 7.762 3.139 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.390 8.439 1.161 1.00 0.00 H new ATOM 552 N ASP A 39 -0.651 5.223 1.236 1.00 0.00 N ATOM 553 CA ASP A 39 0.272 6.270 1.641 1.00 0.00 C ATOM 554 C ASP A 39 -0.188 7.605 1.052 1.00 0.00 C ATOM 555 O ASP A 39 -0.672 7.656 -0.078 1.00 0.00 O ATOM 556 CB ASP A 39 1.685 5.988 1.126 1.00 0.00 C ATOM 557 CG ASP A 39 2.662 7.159 1.245 1.00 0.00 C ATOM 558 OD1 ASP A 39 3.059 7.453 2.393 1.00 0.00 O ATOM 559 OD2 ASP A 39 2.990 7.734 0.184 1.00 0.00 O ATOM 0 H ASP A 39 -1.431 5.541 0.661 1.00 0.00 H new ATOM 0 HA ASP A 39 0.285 6.305 2.730 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.092 5.138 1.673 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.622 5.692 0.079 1.00 0.00 H new ATOM 564 N SER A 40 -0.022 8.654 1.844 1.00 0.00 N ATOM 565 CA SER A 40 -0.414 9.986 1.416 1.00 0.00 C ATOM 566 C SER A 40 0.717 10.979 1.694 1.00 0.00 C ATOM 567 O SER A 40 0.512 12.190 1.633 1.00 0.00 O ATOM 568 CB SER A 40 -1.698 10.434 2.116 1.00 0.00 C ATOM 569 OG SER A 40 -1.517 10.580 3.521 1.00 0.00 O ATOM 0 H SER A 40 0.379 8.608 2.781 1.00 0.00 H new ATOM 0 HA SER A 40 -0.608 9.957 0.344 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.030 11.382 1.693 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.487 9.707 1.926 1.00 0.00 H new ATOM 0 HG SER A 40 -2.359 10.869 3.931 1.00 0.00 H new ATOM 575 N ARG A 41 1.884 10.429 1.994 1.00 0.00 N ATOM 576 CA ARG A 41 3.047 11.251 2.282 1.00 0.00 C ATOM 577 C ARG A 41 3.364 12.158 1.091 1.00 0.00 C ATOM 578 O ARG A 41 3.481 13.373 1.245 1.00 0.00 O ATOM 579 CB ARG A 41 4.270 10.386 2.595 1.00 0.00 C ATOM 580 CG ARG A 41 5.163 11.057 3.639 1.00 0.00 C ATOM 581 CD ARG A 41 6.605 11.167 3.138 1.00 0.00 C ATOM 582 NE ARG A 41 7.536 11.231 4.287 1.00 0.00 N ATOM 583 CZ ARG A 41 7.650 12.286 5.104 1.00 0.00 C ATOM 584 NH1 ARG A 41 6.892 13.373 4.905 1.00 0.00 N ATOM 585 NH2 ARG A 41 8.522 12.255 6.121 1.00 0.00 N ATOM 0 H ARG A 41 2.049 9.424 2.044 1.00 0.00 H new ATOM 0 HA ARG A 41 2.814 11.860 3.155 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.947 9.411 2.960 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.840 10.211 1.682 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.777 12.050 3.868 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.139 10.484 4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.847 10.309 2.510 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.717 12.057 2.519 1.00 0.00 H new ATOM 0 HE ARG A 41 8.128 10.420 4.468 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.228 13.397 4.131 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.979 14.176 5.527 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.099 11.428 6.273 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.609 13.059 6.743 1.00 0.00 H new ATOM 599 N ILE A 42 3.494 11.532 -0.070 1.00 0.00 N ATOM 600 CA ILE A 42 3.795 12.268 -1.287 1.00 0.00 C ATOM 601 C ILE A 42 3.006 11.664 -2.451 1.00 0.00 C ATOM 602 O ILE A 42 2.926 10.444 -2.584 1.00 0.00 O ATOM 603 CB ILE A 42 5.305 12.314 -1.525 1.00 0.00 C ATOM 604 CG1 ILE A 42 6.011 11.169 -0.796 1.00 0.00 C ATOM 605 CG2 ILE A 42 5.880 13.679 -1.140 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.527 9.811 -1.310 1.00 0.00 C ATOM 0 H ILE A 42 3.397 10.524 -0.194 1.00 0.00 H new ATOM 0 HA ILE A 42 3.479 13.307 -1.193 1.00 0.00 H new ATOM 0 HB ILE A 42 5.486 12.177 -2.591 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.089 11.252 -0.938 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.823 11.244 0.275 1.00 0.00 H new ATOM 0 HG21 ILE A 42 6.955 13.685 -1.319 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.408 14.456 -1.742 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.687 13.871 -0.084 1.00 0.00 H new ATOM 0 HD11 ILE A 42 6.044 9.014 -0.776 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.453 9.721 -1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.738 9.729 -2.376 1.00 0.00 H new ATOM 618 N PRO A 43 2.430 12.569 -3.286 1.00 0.00 N ATOM 619 CA PRO A 43 1.651 12.138 -4.434 1.00 0.00 C ATOM 620 C PRO A 43 2.561 11.632 -5.555 1.00 0.00 C ATOM 621 O PRO A 43 2.219 10.681 -6.256 1.00 0.00 O ATOM 622 CB PRO A 43 0.835 13.356 -4.836 1.00 0.00 C ATOM 623 CG PRO A 43 1.526 14.550 -4.196 1.00 0.00 C ATOM 624 CD PRO A 43 2.504 14.022 -3.159 1.00 0.00 C ATOM 0 HA PRO A 43 0.998 11.295 -4.207 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.798 13.461 -5.920 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.195 13.268 -4.489 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.050 15.137 -4.950 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.794 15.210 -3.730 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.515 14.385 -3.347 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.230 14.346 -2.155 1.00 0.00 H new ATOM 632 N GLY A 44 3.703 12.291 -5.690 1.00 0.00 N ATOM 633 CA GLY A 44 4.664 11.920 -6.714 1.00 0.00 C ATOM 634 C GLY A 44 4.742 10.400 -6.868 1.00 0.00 C ATOM 635 O GLY A 44 4.734 9.884 -7.985 1.00 0.00 O ATOM 0 H GLY A 44 3.984 13.079 -5.107 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.380 12.371 -7.665 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.647 12.314 -6.455 1.00 0.00 H new ATOM 639 N VAL A 45 4.815 9.724 -5.731 1.00 0.00 N ATOM 640 CA VAL A 45 4.893 8.274 -5.725 1.00 0.00 C ATOM 641 C VAL A 45 3.479 7.690 -5.723 1.00 0.00 C ATOM 642 O VAL A 45 2.504 8.417 -5.535 1.00 0.00 O ATOM 643 CB VAL A 45 5.738 7.800 -4.540 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.833 8.815 -4.207 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.860 7.520 -3.319 1.00 0.00 C ATOM 0 H VAL A 45 4.822 10.155 -4.806 1.00 0.00 H new ATOM 0 HA VAL A 45 5.391 7.915 -6.626 1.00 0.00 H new ATOM 0 HB VAL A 45 6.223 6.866 -4.826 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.419 8.454 -3.362 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.485 8.944 -5.071 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.377 9.771 -3.951 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.485 7.185 -2.491 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.335 8.431 -3.032 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.134 6.744 -3.563 1.00 0.00 H new ATOM 655 N PRO A 46 3.410 6.349 -5.939 1.00 0.00 N ATOM 656 CA PRO A 46 2.131 5.660 -5.963 1.00 0.00 C ATOM 657 C PRO A 46 1.570 5.496 -4.550 1.00 0.00 C ATOM 658 O PRO A 46 1.869 4.516 -3.869 1.00 0.00 O ATOM 659 CB PRO A 46 2.412 4.333 -6.649 1.00 0.00 C ATOM 660 CG PRO A 46 3.917 4.131 -6.565 1.00 0.00 C ATOM 661 CD PRO A 46 4.543 5.457 -6.165 1.00 0.00 C ATOM 0 HA PRO A 46 1.363 6.216 -6.501 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.881 3.519 -6.157 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.078 4.351 -7.686 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.158 3.359 -5.834 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.312 3.796 -7.524 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.150 5.353 -5.266 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.197 5.839 -6.949 1.00 0.00 H new ATOM 669 N TRP A 47 0.765 6.470 -4.150 1.00 0.00 N ATOM 670 CA TRP A 47 0.159 6.445 -2.830 1.00 0.00 C ATOM 671 C TRP A 47 -0.066 4.983 -2.440 1.00 0.00 C ATOM 672 O TRP A 47 0.411 4.534 -1.399 1.00 0.00 O ATOM 673 CB TRP A 47 -1.126 7.276 -2.801 1.00 0.00 C ATOM 674 CG TRP A 47 -0.908 8.745 -2.432 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.197 9.484 -2.601 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.871 9.630 -1.820 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.018 10.774 -2.146 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.280 10.865 -1.656 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.198 9.393 -1.420 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.940 11.962 -1.088 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.844 10.499 -0.854 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.262 11.749 -0.681 1.00 0.00 C ATOM 0 H TRP A 47 0.519 7.281 -4.717 1.00 0.00 H new ATOM 0 HA TRP A 47 0.819 6.904 -2.094 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.602 7.225 -3.780 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.818 6.831 -2.086 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.113 9.116 -3.039 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.710 11.523 -2.165 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.681 8.434 -1.540 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.455 12.920 -0.971 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.866 10.372 -0.529 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.828 12.553 -0.234 1.00 0.00 H new ATOM 693 N CYS A 48 -0.793 4.281 -3.296 1.00 0.00 N ATOM 694 CA CYS A 48 -1.087 2.878 -3.054 1.00 0.00 C ATOM 695 C CYS A 48 0.004 2.037 -3.719 1.00 0.00 C ATOM 696 O CYS A 48 0.133 2.037 -4.943 1.00 0.00 O ATOM 697 CB CYS A 48 -2.484 2.499 -3.551 1.00 0.00 C ATOM 698 SG CYS A 48 -3.247 1.079 -2.686 1.00 0.00 S ATOM 0 H CYS A 48 -1.187 4.657 -4.158 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.090 2.684 -1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.139 3.364 -3.447 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.426 2.270 -4.615 1.00 0.00 H new ATOM 703 N PHE A 49 0.761 1.340 -2.885 1.00 0.00 N ATOM 704 CA PHE A 49 1.836 0.496 -3.377 1.00 0.00 C ATOM 705 C PHE A 49 1.850 -0.852 -2.653 1.00 0.00 C ATOM 706 O PHE A 49 1.201 -1.013 -1.621 1.00 0.00 O ATOM 707 CB PHE A 49 3.148 1.230 -3.089 1.00 0.00 C ATOM 708 CG PHE A 49 3.246 1.796 -1.671 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.425 0.957 -0.615 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.155 3.137 -1.466 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.516 1.483 0.701 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.246 3.662 -0.150 1.00 0.00 C ATOM 713 CZ PHE A 49 3.425 2.824 0.905 1.00 0.00 C ATOM 0 H PHE A 49 0.651 1.343 -1.871 1.00 0.00 H new ATOM 0 HA PHE A 49 1.702 0.305 -4.442 1.00 0.00 H new ATOM 0 HB2 PHE A 49 3.980 0.545 -3.254 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.261 2.046 -3.803 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.498 -0.108 -0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.013 3.803 -2.304 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.658 0.818 1.540 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.173 4.727 0.013 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.495 3.224 1.906 1.00 0.00 H new ATOM 723 N LYS A 50 2.598 -1.786 -3.223 1.00 0.00 N ATOM 724 CA LYS A 50 2.706 -3.114 -2.645 1.00 0.00 C ATOM 725 C LYS A 50 3.460 -3.029 -1.316 1.00 0.00 C ATOM 726 O LYS A 50 4.118 -2.028 -1.036 1.00 0.00 O ATOM 727 CB LYS A 50 3.333 -4.085 -3.647 1.00 0.00 C ATOM 728 CG LYS A 50 2.430 -4.274 -4.867 1.00 0.00 C ATOM 729 CD LYS A 50 2.568 -5.687 -5.439 1.00 0.00 C ATOM 730 CE LYS A 50 2.781 -5.647 -6.954 1.00 0.00 C ATOM 731 NZ LYS A 50 1.888 -6.616 -7.628 1.00 0.00 N ATOM 0 H LYS A 50 3.135 -1.649 -4.079 1.00 0.00 H new ATOM 0 HA LYS A 50 1.716 -3.514 -2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.305 -3.708 -3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.506 -5.048 -3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.392 -4.091 -4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.688 -3.542 -5.632 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.407 -6.195 -4.964 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.673 -6.265 -5.209 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.586 -4.642 -7.328 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.820 -5.878 -7.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.045 -6.576 -8.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.093 -7.575 -7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.897 -6.378 -7.420 1.00 0.00 H new ATOM 745 N PRO A 51 3.335 -4.119 -0.514 1.00 0.00 N ATOM 746 CA PRO A 51 3.997 -4.177 0.779 1.00 0.00 C ATOM 747 C PRO A 51 5.498 -4.425 0.615 1.00 0.00 C ATOM 748 O PRO A 51 5.904 -5.398 -0.018 1.00 0.00 O ATOM 749 CB PRO A 51 3.289 -5.290 1.534 1.00 0.00 C ATOM 750 CG PRO A 51 2.575 -6.120 0.480 1.00 0.00 C ATOM 751 CD PRO A 51 2.564 -5.322 -0.813 1.00 0.00 C ATOM 0 HA PRO A 51 3.931 -3.238 1.328 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.001 -5.897 2.093 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.581 -4.883 2.256 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.084 -7.073 0.336 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.557 -6.346 0.797 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.013 -5.887 -1.630 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.547 -5.075 -1.117 1.00 0.00 H new ATOM 759 N LEU A 52 6.281 -3.529 1.198 1.00 0.00 N ATOM 760 CA LEU A 52 7.728 -3.639 1.125 1.00 0.00 C ATOM 761 C LEU A 52 8.125 -5.117 1.151 1.00 0.00 C ATOM 762 O LEU A 52 7.668 -5.870 2.010 1.00 0.00 O ATOM 763 CB LEU A 52 8.385 -2.806 2.227 1.00 0.00 C ATOM 764 CG LEU A 52 9.882 -3.036 2.440 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.476 -1.968 3.359 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.152 -4.451 2.957 1.00 0.00 C ATOM 0 H LEU A 52 5.941 -2.724 1.723 1.00 0.00 H new ATOM 0 HA LEU A 52 8.094 -3.227 0.185 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.228 -1.751 2.000 1.00 0.00 H new ATOM 0 HB3 LEU A 52 7.869 -3.010 3.165 1.00 0.00 H new ATOM 0 HG LEU A 52 10.381 -2.945 1.475 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.541 -2.155 3.494 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.334 -0.984 2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 52 9.976 -2.002 4.327 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.224 -4.588 3.100 1.00 0.00 H new ATOM 0 HD22 LEU A 52 9.638 -4.595 3.907 1.00 0.00 H new ATOM 0 HD23 LEU A 52 9.787 -5.179 2.233 1.00 0.00 H new ATOM 778 N GLN A 53 8.970 -5.486 0.201 1.00 0.00 N ATOM 779 CA GLN A 53 9.434 -6.860 0.104 1.00 0.00 C ATOM 780 C GLN A 53 10.202 -7.251 1.368 1.00 0.00 C ATOM 781 O GLN A 53 11.432 -7.273 1.369 1.00 0.00 O ATOM 782 CB GLN A 53 10.293 -7.062 -1.145 1.00 0.00 C ATOM 783 CG GLN A 53 11.265 -5.896 -1.337 1.00 0.00 C ATOM 784 CD GLN A 53 10.738 -4.909 -2.381 1.00 0.00 C ATOM 785 OE1 GLN A 53 10.437 -5.261 -3.509 1.00 0.00 O ATOM 786 NE2 GLN A 53 10.643 -3.657 -1.942 1.00 0.00 N ATOM 0 H GLN A 53 9.346 -4.858 -0.509 1.00 0.00 H new ATOM 0 HA GLN A 53 8.565 -7.511 0.015 1.00 0.00 H new ATOM 0 HB2 GLN A 53 10.851 -7.995 -1.060 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.651 -7.153 -2.021 1.00 0.00 H new ATOM 0 HG2 GLN A 53 11.414 -5.382 -0.388 1.00 0.00 H new ATOM 0 HG3 GLN A 53 12.238 -6.276 -1.649 1.00 0.00 H new ATOM 0 HE21 GLN A 53 10.912 -3.430 -0.985 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.301 -2.923 -2.563 1.00 0.00 H new