USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=13 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 Set 1.1: A 40 SER OG : rot -127:sc= 0.72 USER MOD Set 1.2: A 42 SER OG : rot 180:sc= 0.643 USER MOD Set 2.1: A 35 THR OG1 : rot 90:sc= 0.917 USER MOD Set 2.2: A 37 THR OG1 : rot 180:sc= 0.798 USER MOD Set 3.1: A 18 GLN : amide:sc= 2.06 K(o=2.9,f=-4.7!) USER MOD Set 3.2: A 51 HIS : no HE2:sc= 0.883 K(o=2.9,f=-8) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -105:sc= 1.41 (180deg=-0.224) USER MOD Single : A 20 ASN : amide:sc= 0 K(o=0,f=-2.3) USER MOD Single : A 23 THR OG1 : rot 79:sc= 1.22 USER MOD Single : A 24 THR OG1 : rot -62:sc= 0.322 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -144:sc= 1.18 (180deg=-1.24) USER MOD Single : A 31 MET CE :methyl 122:sc= -0.0377 (180deg=-0.417) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 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 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 10 53.428 7.181 2.444 1.00 0.00 N ATOM 138 CA GLU A 10 54.204 5.993 2.859 1.00 0.00 C ATOM 139 C GLU A 10 53.610 5.327 4.099 1.00 0.00 C ATOM 140 O GLU A 10 53.403 4.108 4.141 1.00 0.00 O ATOM 141 CB GLU A 10 55.659 6.412 3.151 1.00 0.00 C ATOM 142 CG GLU A 10 56.596 5.273 3.644 1.00 0.00 C ATOM 143 CD GLU A 10 56.626 4.981 5.162 1.00 0.00 C ATOM 144 OE1 GLU A 10 57.183 3.915 5.529 1.00 0.00 O ATOM 145 OE2 GLU A 10 56.148 5.807 5.982 1.00 0.00 O ATOM 0 HA GLU A 10 54.170 5.270 2.044 1.00 0.00 H new ATOM 0 HB2 GLU A 10 56.084 6.842 2.244 1.00 0.00 H new ATOM 0 HB3 GLU A 10 55.648 7.201 3.903 1.00 0.00 H new ATOM 0 HG2 GLU A 10 56.309 4.355 3.130 1.00 0.00 H new ATOM 0 HG3 GLU A 10 57.611 5.512 3.327 1.00 0.00 H new ATOM 152 N ARG A 11 53.253 6.141 5.098 1.00 0.00 N ATOM 153 CA ARG A 11 52.790 5.684 6.398 1.00 0.00 C ATOM 154 C ARG A 11 51.416 5.023 6.334 1.00 0.00 C ATOM 155 O ARG A 11 51.127 4.138 7.139 1.00 0.00 O ATOM 156 CB ARG A 11 52.815 6.877 7.367 1.00 0.00 C ATOM 157 CG ARG A 11 52.964 6.454 8.823 1.00 0.00 C ATOM 158 CD ARG A 11 54.353 5.854 9.087 1.00 0.00 C ATOM 159 NE ARG A 11 54.532 5.532 10.503 1.00 0.00 N ATOM 160 CZ ARG A 11 55.695 5.251 11.082 1.00 0.00 C ATOM 161 NH1 ARG A 11 55.734 4.991 12.360 1.00 0.00 N ATOM 162 NH2 ARG A 11 56.810 5.219 10.403 1.00 0.00 N ATOM 0 H ARG A 11 53.281 7.157 5.016 1.00 0.00 H new ATOM 0 HA ARG A 11 53.460 4.905 6.761 1.00 0.00 H new ATOM 0 HB2 ARG A 11 53.639 7.539 7.100 1.00 0.00 H new ATOM 0 HB3 ARG A 11 51.895 7.451 7.253 1.00 0.00 H new ATOM 0 HG2 ARG A 11 52.807 7.315 9.473 1.00 0.00 H new ATOM 0 HG3 ARG A 11 52.195 5.722 9.073 1.00 0.00 H new ATOM 0 HD2 ARG A 11 54.482 4.953 8.488 1.00 0.00 H new ATOM 0 HD3 ARG A 11 55.122 6.559 8.772 1.00 0.00 H new ATOM 0 HE ARG A 11 53.699 5.522 11.092 1.00 0.00 H new ATOM 0 HH11 ARG A 11 54.875 5.004 12.910 1.00 0.00 H new ATOM 0 HH12 ARG A 11 56.624 4.775 12.810 1.00 0.00 H new ATOM 0 HH21 ARG A 11 56.803 5.413 9.402 1.00 0.00 H new ATOM 0 HH22 ARG A 11 57.688 5.000 10.874 1.00 0.00 H new ATOM 176 N THR A 12 50.600 5.425 5.363 1.00 0.00 N ATOM 177 CA THR A 12 49.314 4.795 5.049 1.00 0.00 C ATOM 178 C THR A 12 49.500 3.601 4.118 1.00 0.00 C ATOM 179 O THR A 12 48.955 2.532 4.364 1.00 0.00 O ATOM 180 CB THR A 12 48.345 5.816 4.424 1.00 0.00 C ATOM 181 OG1 THR A 12 48.308 7.000 5.194 1.00 0.00 O ATOM 182 CG2 THR A 12 46.921 5.275 4.341 1.00 0.00 C ATOM 0 H THR A 12 50.817 6.216 4.757 1.00 0.00 H new ATOM 0 HA THR A 12 48.883 4.434 5.983 1.00 0.00 H new ATOM 0 HB THR A 12 48.716 6.017 3.419 1.00 0.00 H new ATOM 0 HG1 THR A 12 47.689 7.639 4.782 1.00 0.00 H new ATOM 0 HG21 THR A 12 46.271 6.028 3.894 1.00 0.00 H new ATOM 0 HG22 THR A 12 46.909 4.375 3.727 1.00 0.00 H new ATOM 0 HG23 THR A 12 46.564 5.036 5.343 1.00 0.00 H new ATOM 190 N LEU A 13 50.322 3.764 3.072 1.00 0.00 N ATOM 191 CA LEU A 13 50.658 2.800 2.032 1.00 0.00 C ATOM 192 C LEU A 13 51.196 1.492 2.628 1.00 0.00 C ATOM 193 O LEU A 13 50.588 0.437 2.455 1.00 0.00 O ATOM 194 CB LEU A 13 51.705 3.501 1.119 1.00 0.00 C ATOM 195 CG LEU A 13 52.001 2.930 -0.267 1.00 0.00 C ATOM 196 CD1 LEU A 13 52.502 1.477 -0.273 1.00 0.00 C ATOM 197 CD2 LEU A 13 50.774 3.044 -1.167 1.00 0.00 C ATOM 0 H LEU A 13 50.806 4.650 2.926 1.00 0.00 H new ATOM 0 HA LEU A 13 49.777 2.511 1.459 1.00 0.00 H new ATOM 0 HB2 LEU A 13 51.381 4.533 0.984 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.647 3.532 1.667 1.00 0.00 H new ATOM 0 HG LEU A 13 52.822 3.537 -0.650 1.00 0.00 H new ATOM 0 HD11 LEU A 13 52.685 1.159 -1.300 1.00 0.00 H new ATOM 0 HD12 LEU A 13 53.428 1.409 0.298 1.00 0.00 H new ATOM 0 HD13 LEU A 13 51.749 0.831 0.178 1.00 0.00 H new ATOM 0 HD21 LEU A 13 51.004 2.632 -2.150 1.00 0.00 H new ATOM 0 HD22 LEU A 13 49.946 2.489 -0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 13 50.494 4.092 -1.269 1.00 0.00 H new ATOM 209 N VAL A 14 52.282 1.580 3.400 1.00 0.00 N ATOM 210 CA VAL A 14 52.960 0.431 4.006 1.00 0.00 C ATOM 211 C VAL A 14 52.034 -0.291 4.978 1.00 0.00 C ATOM 212 O VAL A 14 51.906 -1.510 4.909 1.00 0.00 O ATOM 213 CB VAL A 14 54.279 0.888 4.689 1.00 0.00 C ATOM 214 CG1 VAL A 14 54.968 -0.222 5.485 1.00 0.00 C ATOM 215 CG2 VAL A 14 55.283 1.380 3.635 1.00 0.00 C ATOM 0 H VAL A 14 52.724 2.471 3.626 1.00 0.00 H new ATOM 0 HA VAL A 14 53.221 -0.282 3.224 1.00 0.00 H new ATOM 0 HB VAL A 14 53.989 1.683 5.377 1.00 0.00 H new ATOM 0 HG11 VAL A 14 55.882 0.166 5.935 1.00 0.00 H new ATOM 0 HG12 VAL A 14 54.299 -0.576 6.270 1.00 0.00 H new ATOM 0 HG13 VAL A 14 55.215 -1.048 4.818 1.00 0.00 H new ATOM 0 HG21 VAL A 14 56.202 1.697 4.128 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.505 0.571 2.939 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.855 2.221 3.090 1.00 0.00 H new ATOM 225 N ARG A 15 51.305 0.437 5.849 1.00 0.00 N ATOM 226 CA ARG A 15 50.419 -0.196 6.841 1.00 0.00 C ATOM 227 C ARG A 15 49.151 -0.783 6.217 1.00 0.00 C ATOM 228 O ARG A 15 48.728 -1.844 6.682 1.00 0.00 O ATOM 229 CB ARG A 15 50.134 0.757 8.011 1.00 0.00 C ATOM 230 CG ARG A 15 49.340 0.123 9.162 1.00 0.00 C ATOM 231 CD ARG A 15 49.977 -1.136 9.778 1.00 0.00 C ATOM 232 NE ARG A 15 49.173 -1.650 10.910 1.00 0.00 N ATOM 233 CZ ARG A 15 49.504 -2.608 11.750 1.00 0.00 C ATOM 234 NH1 ARG A 15 48.680 -2.941 12.714 1.00 0.00 N ATOM 235 NH2 ARG A 15 50.630 -3.254 11.696 1.00 0.00 N ATOM 0 H ARG A 15 51.314 1.456 5.884 1.00 0.00 H new ATOM 0 HA ARG A 15 50.950 -1.054 7.252 1.00 0.00 H new ATOM 0 HB2 ARG A 15 51.082 1.129 8.400 1.00 0.00 H new ATOM 0 HB3 ARG A 15 49.583 1.619 7.636 1.00 0.00 H new ATOM 0 HG2 ARG A 15 49.211 0.868 9.947 1.00 0.00 H new ATOM 0 HG3 ARG A 15 48.345 -0.133 8.799 1.00 0.00 H new ATOM 0 HD2 ARG A 15 50.070 -1.909 9.015 1.00 0.00 H new ATOM 0 HD3 ARG A 15 50.985 -0.905 10.121 1.00 0.00 H new ATOM 0 HE ARG A 15 48.262 -1.214 11.055 1.00 0.00 H new ATOM 0 HH11 ARG A 15 47.787 -2.458 12.811 1.00 0.00 H new ATOM 0 HH12 ARG A 15 48.932 -3.683 13.367 1.00 0.00 H new ATOM 0 HH21 ARG A 15 51.314 -3.028 10.974 1.00 0.00 H new ATOM 0 HH22 ARG A 15 50.830 -3.988 12.376 1.00 0.00 H new ATOM 249 N LYS A 16 48.586 -0.182 5.156 1.00 0.00 N ATOM 250 CA LYS A 16 47.446 -0.759 4.400 1.00 0.00 C ATOM 251 C LYS A 16 47.843 -2.077 3.747 1.00 0.00 C ATOM 252 O LYS A 16 47.129 -3.064 3.905 1.00 0.00 O ATOM 253 CB LYS A 16 46.934 0.262 3.362 1.00 0.00 C ATOM 254 CG LYS A 16 45.744 -0.275 2.537 1.00 0.00 C ATOM 255 CD LYS A 16 45.232 0.766 1.530 1.00 0.00 C ATOM 256 CE LYS A 16 44.102 0.189 0.664 1.00 0.00 C ATOM 257 NZ LYS A 16 43.590 1.190 -0.314 1.00 0.00 N ATOM 0 H LYS A 16 48.902 0.717 4.793 1.00 0.00 H new ATOM 0 HA LYS A 16 46.632 -0.975 5.092 1.00 0.00 H new ATOM 0 HB2 LYS A 16 46.633 1.176 3.875 1.00 0.00 H new ATOM 0 HB3 LYS A 16 47.748 0.528 2.688 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.048 -1.176 2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 16 44.934 -0.559 3.209 1.00 0.00 H new ATOM 0 HD2 LYS A 16 44.872 1.646 2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 16 46.053 1.093 0.892 1.00 0.00 H new ATOM 0 HE2 LYS A 16 44.465 -0.689 0.130 1.00 0.00 H new ATOM 0 HE3 LYS A 16 43.286 -0.143 1.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 42.667 1.547 0.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 44.262 1.981 -0.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 43.483 0.741 -1.246 1.00 0.00 H new ATOM 271 N VAL A 17 48.988 -2.128 3.077 1.00 0.00 N ATOM 272 CA VAL A 17 49.536 -3.367 2.473 1.00 0.00 C ATOM 273 C VAL A 17 49.818 -4.427 3.543 1.00 0.00 C ATOM 274 O VAL A 17 49.540 -5.604 3.336 1.00 0.00 O ATOM 275 CB VAL A 17 50.801 -3.038 1.676 1.00 0.00 C ATOM 276 CG1 VAL A 17 51.550 -4.279 1.180 1.00 0.00 C ATOM 277 CG2 VAL A 17 50.457 -2.177 0.445 1.00 0.00 C ATOM 0 H VAL A 17 49.579 -1.310 2.928 1.00 0.00 H new ATOM 0 HA VAL A 17 48.792 -3.783 1.794 1.00 0.00 H new ATOM 0 HB VAL A 17 51.447 -2.500 2.370 1.00 0.00 H new ATOM 0 HG11 VAL A 17 52.435 -3.971 0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 17 51.851 -4.888 2.033 1.00 0.00 H new ATOM 0 HG13 VAL A 17 50.898 -4.862 0.530 1.00 0.00 H new ATOM 0 HG21 VAL A 17 51.369 -1.953 -0.109 1.00 0.00 H new ATOM 0 HG22 VAL A 17 49.766 -2.722 -0.198 1.00 0.00 H new ATOM 0 HG23 VAL A 17 49.993 -1.246 0.770 1.00 0.00 H new ATOM 287 N GLN A 18 50.330 -4.009 4.712 1.00 0.00 N ATOM 288 CA GLN A 18 50.674 -4.899 5.823 1.00 0.00 C ATOM 289 C GLN A 18 49.465 -5.588 6.497 1.00 0.00 C ATOM 290 O GLN A 18 49.654 -6.604 7.148 1.00 0.00 O ATOM 291 CB GLN A 18 51.516 -4.072 6.802 1.00 0.00 C ATOM 292 CG GLN A 18 52.141 -4.845 7.962 1.00 0.00 C ATOM 293 CD GLN A 18 53.023 -3.906 8.762 1.00 0.00 C ATOM 294 OE1 GLN A 18 52.594 -3.301 9.740 1.00 0.00 O ATOM 295 NE2 GLN A 18 54.251 -3.690 8.354 1.00 0.00 N ATOM 0 H GLN A 18 50.518 -3.026 4.911 1.00 0.00 H new ATOM 0 HA GLN A 18 51.240 -5.748 5.441 1.00 0.00 H new ATOM 0 HB2 GLN A 18 52.315 -3.585 6.243 1.00 0.00 H new ATOM 0 HB3 GLN A 18 50.888 -3.282 7.214 1.00 0.00 H new ATOM 0 HG2 GLN A 18 51.362 -5.264 8.599 1.00 0.00 H new ATOM 0 HG3 GLN A 18 52.728 -5.682 7.584 1.00 0.00 H new ATOM 0 HE21 GLN A 18 54.614 -4.189 7.542 1.00 0.00 H new ATOM 0 HE22 GLN A 18 54.843 -3.023 8.849 1.00 0.00 H new ATOM 304 N ILE A 19 48.247 -5.059 6.331 1.00 0.00 N ATOM 305 CA ILE A 19 46.996 -5.755 6.735 1.00 0.00 C ATOM 306 C ILE A 19 46.262 -6.391 5.546 1.00 0.00 C ATOM 307 O ILE A 19 45.687 -7.469 5.692 1.00 0.00 O ATOM 308 CB ILE A 19 46.078 -4.846 7.580 1.00 0.00 C ATOM 309 CG1 ILE A 19 45.609 -3.577 6.833 1.00 0.00 C ATOM 310 CG2 ILE A 19 46.790 -4.490 8.897 1.00 0.00 C ATOM 311 CD1 ILE A 19 44.550 -2.767 7.568 1.00 0.00 C ATOM 0 H ILE A 19 48.089 -4.141 5.916 1.00 0.00 H new ATOM 0 HA ILE A 19 47.295 -6.583 7.378 1.00 0.00 H new ATOM 0 HB ILE A 19 45.167 -5.406 7.791 1.00 0.00 H new ATOM 0 HG12 ILE A 19 46.473 -2.939 6.649 1.00 0.00 H new ATOM 0 HG13 ILE A 19 45.215 -3.869 5.860 1.00 0.00 H new ATOM 0 HG21 ILE A 19 46.145 -3.848 9.497 1.00 0.00 H new ATOM 0 HG22 ILE A 19 47.009 -5.403 9.450 1.00 0.00 H new ATOM 0 HG23 ILE A 19 47.720 -3.966 8.678 1.00 0.00 H new ATOM 0 HD11 ILE A 19 44.280 -1.895 6.972 1.00 0.00 H new ATOM 0 HD12 ILE A 19 43.666 -3.385 7.729 1.00 0.00 H new ATOM 0 HD13 ILE A 19 44.945 -2.440 8.530 1.00 0.00 H new ATOM 323 N ASN A 20 46.337 -5.783 4.360 1.00 0.00 N ATOM 324 CA ASN A 20 45.744 -6.290 3.121 1.00 0.00 C ATOM 325 C ASN A 20 46.864 -6.618 2.109 1.00 0.00 C ATOM 326 O ASN A 20 47.030 -5.882 1.134 1.00 0.00 O ATOM 327 CB ASN A 20 44.725 -5.269 2.577 1.00 0.00 C ATOM 328 CG ASN A 20 43.422 -5.178 3.368 1.00 0.00 C ATOM 329 OD1 ASN A 20 43.381 -5.207 4.578 1.00 0.00 O ATOM 330 ND2 ASN A 20 42.307 -5.046 2.698 1.00 0.00 N ATOM 0 H ASN A 20 46.827 -4.898 4.232 1.00 0.00 H new ATOM 0 HA ASN A 20 45.199 -7.215 3.309 1.00 0.00 H new ATOM 0 HB2 ASN A 20 45.192 -4.284 2.560 1.00 0.00 H new ATOM 0 HB3 ASN A 20 44.489 -5.527 1.545 1.00 0.00 H new ATOM 0 HD21 ASN A 20 41.420 -4.969 3.195 1.00 0.00 H new ATOM 0 HD22 ASN A 20 42.325 -5.020 1.678 1.00 0.00 H new ATOM 337 N PRO A 21 47.598 -7.734 2.255 1.00 0.00 N ATOM 338 CA PRO A 21 48.709 -8.104 1.353 1.00 0.00 C ATOM 339 C PRO A 21 48.256 -8.440 -0.086 1.00 0.00 C ATOM 340 O PRO A 21 49.087 -8.638 -0.964 1.00 0.00 O ATOM 341 CB PRO A 21 49.408 -9.283 2.029 1.00 0.00 C ATOM 342 CG PRO A 21 48.310 -9.923 2.872 1.00 0.00 C ATOM 343 CD PRO A 21 47.501 -8.712 3.338 1.00 0.00 C ATOM 0 HA PRO A 21 49.382 -7.258 1.214 1.00 0.00 H new ATOM 0 HB2 PRO A 21 49.809 -9.983 1.297 1.00 0.00 H new ATOM 0 HB3 PRO A 21 50.244 -8.952 2.645 1.00 0.00 H new ATOM 0 HG2 PRO A 21 47.703 -10.616 2.289 1.00 0.00 H new ATOM 0 HG3 PRO A 21 48.719 -10.485 3.712 1.00 0.00 H new ATOM 0 HD2 PRO A 21 46.463 -8.984 3.529 1.00 0.00 H new ATOM 0 HD3 PRO A 21 47.901 -8.308 4.268 1.00 0.00 H new ATOM 351 N ARG A 22 46.933 -8.490 -0.326 1.00 0.00 N ATOM 352 CA ARG A 22 46.322 -8.606 -1.662 1.00 0.00 C ATOM 353 C ARG A 22 46.254 -7.260 -2.421 1.00 0.00 C ATOM 354 O ARG A 22 45.934 -7.269 -3.599 1.00 0.00 O ATOM 355 CB ARG A 22 44.929 -9.259 -1.546 1.00 0.00 C ATOM 356 CG ARG A 22 44.995 -10.674 -0.947 1.00 0.00 C ATOM 357 CD ARG A 22 43.602 -11.316 -0.851 1.00 0.00 C ATOM 358 NE ARG A 22 43.689 -12.672 -0.253 1.00 0.00 N ATOM 359 CZ ARG A 22 43.347 -13.049 0.967 1.00 0.00 C ATOM 360 NH1 ARG A 22 43.533 -14.273 1.356 1.00 0.00 N ATOM 361 NH2 ARG A 22 42.818 -12.223 1.838 1.00 0.00 N ATOM 0 H ARG A 22 46.242 -8.450 0.423 1.00 0.00 H new ATOM 0 HA ARG A 22 46.970 -9.246 -2.260 1.00 0.00 H new ATOM 0 HB2 ARG A 22 44.288 -8.634 -0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 22 44.469 -9.306 -2.533 1.00 0.00 H new ATOM 0 HG2 ARG A 22 45.642 -11.300 -1.562 1.00 0.00 H new ATOM 0 HG3 ARG A 22 45.444 -10.629 0.045 1.00 0.00 H new ATOM 0 HD2 ARG A 22 42.948 -10.688 -0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 22 43.156 -11.379 -1.844 1.00 0.00 H new ATOM 0 HE ARG A 22 44.059 -13.404 -0.859 1.00 0.00 H new ATOM 0 HH11 ARG A 22 43.946 -14.954 0.718 1.00 0.00 H new ATOM 0 HH12 ARG A 22 43.266 -14.555 2.299 1.00 0.00 H new ATOM 0 HH21 ARG A 22 42.656 -11.249 1.584 1.00 0.00 H new ATOM 0 HH22 ARG A 22 42.568 -12.555 2.770 1.00 0.00 H new ATOM 375 N THR A 23 46.546 -6.137 -1.765 1.00 0.00 N ATOM 376 CA THR A 23 46.479 -4.782 -2.354 1.00 0.00 C ATOM 377 C THR A 23 47.521 -4.629 -3.461 1.00 0.00 C ATOM 378 O THR A 23 48.723 -4.668 -3.191 1.00 0.00 O ATOM 379 CB THR A 23 46.704 -3.691 -1.287 1.00 0.00 C ATOM 380 OG1 THR A 23 45.882 -3.865 -0.152 1.00 0.00 O ATOM 381 CG2 THR A 23 46.358 -2.295 -1.793 1.00 0.00 C ATOM 0 H THR A 23 46.843 -6.134 -0.789 1.00 0.00 H new ATOM 0 HA THR A 23 45.480 -4.658 -2.772 1.00 0.00 H new ATOM 0 HB THR A 23 47.762 -3.785 -1.043 1.00 0.00 H new ATOM 0 HG1 THR A 23 46.265 -4.558 0.426 1.00 0.00 H new ATOM 0 HG21 THR A 23 46.535 -1.567 -1.001 1.00 0.00 H new ATOM 0 HG22 THR A 23 46.983 -2.055 -2.653 1.00 0.00 H new ATOM 0 HG23 THR A 23 45.309 -2.264 -2.086 1.00 0.00 H new ATOM 389 N THR A 24 47.092 -4.427 -4.706 1.00 0.00 N ATOM 390 CA THR A 24 47.993 -4.373 -5.873 1.00 0.00 C ATOM 391 C THR A 24 48.409 -2.943 -6.245 1.00 0.00 C ATOM 392 O THR A 24 47.929 -1.944 -5.713 1.00 0.00 O ATOM 393 CB THR A 24 47.389 -5.070 -7.113 1.00 0.00 C ATOM 394 OG1 THR A 24 46.529 -4.200 -7.810 1.00 0.00 O ATOM 395 CG2 THR A 24 46.654 -6.378 -6.818 1.00 0.00 C ATOM 0 H THR A 24 46.109 -4.295 -4.942 1.00 0.00 H new ATOM 0 HA THR A 24 48.886 -4.916 -5.563 1.00 0.00 H new ATOM 0 HB THR A 24 48.250 -5.332 -7.728 1.00 0.00 H new ATOM 0 HG1 THR A 24 45.778 -3.950 -7.232 1.00 0.00 H new ATOM 0 HG21 THR A 24 46.265 -6.794 -7.747 1.00 0.00 H new ATOM 0 HG22 THR A 24 47.344 -7.089 -6.363 1.00 0.00 H new ATOM 0 HG23 THR A 24 45.828 -6.185 -6.133 1.00 0.00 H new ATOM 403 N ALA A 25 49.291 -2.821 -7.241 1.00 0.00 N ATOM 404 CA ALA A 25 49.655 -1.518 -7.804 1.00 0.00 C ATOM 405 C ALA A 25 48.484 -0.766 -8.489 1.00 0.00 C ATOM 406 O ALA A 25 48.619 0.425 -8.731 1.00 0.00 O ATOM 407 CB ALA A 25 50.836 -1.718 -8.765 1.00 0.00 C ATOM 0 H ALA A 25 49.767 -3.612 -7.675 1.00 0.00 H new ATOM 0 HA ALA A 25 49.939 -0.869 -6.975 1.00 0.00 H new ATOM 0 HB1 ALA A 25 51.122 -0.758 -9.195 1.00 0.00 H new ATOM 0 HB2 ALA A 25 51.681 -2.138 -8.220 1.00 0.00 H new ATOM 0 HB3 ALA A 25 50.544 -2.400 -9.563 1.00 0.00 H new ATOM 413 N LYS A 26 47.347 -1.417 -8.795 1.00 0.00 N ATOM 414 CA LYS A 26 46.156 -0.765 -9.370 1.00 0.00 C ATOM 415 C LYS A 26 45.218 -0.188 -8.298 1.00 0.00 C ATOM 416 O LYS A 26 44.733 0.926 -8.466 1.00 0.00 O ATOM 417 CB LYS A 26 45.433 -1.724 -10.322 1.00 0.00 C ATOM 418 CG LYS A 26 46.122 -1.797 -11.698 1.00 0.00 C ATOM 419 CD LYS A 26 45.812 -0.569 -12.566 1.00 0.00 C ATOM 420 CE LYS A 26 46.672 -0.534 -13.833 1.00 0.00 C ATOM 421 NZ LYS A 26 46.373 0.664 -14.661 1.00 0.00 N ATOM 0 H LYS A 26 47.228 -2.419 -8.649 1.00 0.00 H new ATOM 0 HA LYS A 26 46.496 0.094 -9.948 1.00 0.00 H new ATOM 0 HB2 LYS A 26 45.401 -2.719 -9.879 1.00 0.00 H new ATOM 0 HB3 LYS A 26 44.401 -1.399 -10.450 1.00 0.00 H new ATOM 0 HG2 LYS A 26 47.200 -1.879 -11.559 1.00 0.00 H new ATOM 0 HG3 LYS A 26 45.798 -2.699 -12.218 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.758 -0.577 -12.843 1.00 0.00 H new ATOM 0 HD3 LYS A 26 45.983 0.338 -11.986 1.00 0.00 H new ATOM 0 HE2 LYS A 26 47.727 -0.534 -13.558 1.00 0.00 H new ATOM 0 HE3 LYS A 26 46.495 -1.436 -14.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.972 0.657 -15.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.372 0.650 -14.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 46.565 1.524 -14.109 1.00 0.00 H new ATOM 435 N ASP A 27 45.093 -0.856 -7.163 1.00 0.00 N ATOM 436 CA ASP A 27 44.506 -0.312 -5.924 1.00 0.00 C ATOM 437 C ASP A 27 45.248 0.970 -5.479 1.00 0.00 C ATOM 438 O ASP A 27 44.667 1.879 -4.898 1.00 0.00 O ATOM 439 CB ASP A 27 44.660 -1.322 -4.763 1.00 0.00 C ATOM 440 CG ASP A 27 43.846 -2.615 -4.812 1.00 0.00 C ATOM 441 OD1 ASP A 27 44.071 -3.459 -5.724 1.00 0.00 O ATOM 442 OD2 ASP A 27 43.113 -2.854 -3.835 1.00 0.00 O ATOM 0 H ASP A 27 45.403 -1.823 -7.063 1.00 0.00 H new ATOM 0 HA ASP A 27 43.457 -0.105 -6.137 1.00 0.00 H new ATOM 0 HB2 ASP A 27 45.713 -1.595 -4.698 1.00 0.00 H new ATOM 0 HB3 ASP A 27 44.407 -0.805 -3.837 1.00 0.00 H new ATOM 447 N LEU A 28 46.556 1.004 -5.760 1.00 0.00 N ATOM 448 CA LEU A 28 47.445 2.127 -5.468 1.00 0.00 C ATOM 449 C LEU A 28 47.403 3.235 -6.519 1.00 0.00 C ATOM 450 O LEU A 28 47.602 4.381 -6.132 1.00 0.00 O ATOM 451 CB LEU A 28 48.873 1.597 -5.283 1.00 0.00 C ATOM 452 CG LEU A 28 49.233 1.294 -3.818 1.00 0.00 C ATOM 453 CD1 LEU A 28 48.313 0.314 -3.109 1.00 0.00 C ATOM 454 CD2 LEU A 28 50.640 0.685 -3.784 1.00 0.00 C ATOM 0 H LEU A 28 47.036 0.225 -6.211 1.00 0.00 H new ATOM 0 HA LEU A 28 47.091 2.593 -4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 28 48.994 0.689 -5.873 1.00 0.00 H new ATOM 0 HB3 LEU A 28 49.577 2.329 -5.677 1.00 0.00 H new ATOM 0 HG LEU A 28 49.145 2.247 -3.296 1.00 0.00 H new ATOM 0 HD11 LEU A 28 48.655 0.170 -2.084 1.00 0.00 H new ATOM 0 HD12 LEU A 28 47.297 0.709 -3.101 1.00 0.00 H new ATOM 0 HD13 LEU A 28 48.326 -0.642 -3.633 1.00 0.00 H new ATOM 0 HD21 LEU A 28 50.915 0.462 -2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 28 50.653 -0.234 -4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 28 51.353 1.393 -4.205 1.00 0.00 H new ATOM 466 N VAL A 29 47.111 2.947 -7.799 1.00 0.00 N ATOM 467 CA VAL A 29 46.739 4.007 -8.758 1.00 0.00 C ATOM 468 C VAL A 29 45.558 4.779 -8.193 1.00 0.00 C ATOM 469 O VAL A 29 45.677 5.956 -7.914 1.00 0.00 O ATOM 470 CB VAL A 29 46.425 3.459 -10.170 1.00 0.00 C ATOM 471 CG1 VAL A 29 45.763 4.490 -11.087 1.00 0.00 C ATOM 472 CG2 VAL A 29 47.696 2.997 -10.894 1.00 0.00 C ATOM 0 H VAL A 29 47.124 2.005 -8.191 1.00 0.00 H new ATOM 0 HA VAL A 29 47.595 4.670 -8.885 1.00 0.00 H new ATOM 0 HB VAL A 29 45.741 2.630 -9.989 1.00 0.00 H new ATOM 0 HG11 VAL A 29 45.570 4.040 -12.061 1.00 0.00 H new ATOM 0 HG12 VAL A 29 44.822 4.818 -10.646 1.00 0.00 H new ATOM 0 HG13 VAL A 29 46.425 5.347 -11.208 1.00 0.00 H new ATOM 0 HG21 VAL A 29 47.435 2.619 -11.882 1.00 0.00 H new ATOM 0 HG22 VAL A 29 48.382 3.838 -10.997 1.00 0.00 H new ATOM 0 HG23 VAL A 29 48.176 2.206 -10.318 1.00 0.00 H new ATOM 482 N LYS A 30 44.466 4.064 -7.909 1.00 0.00 N ATOM 483 CA LYS A 30 43.234 4.616 -7.335 1.00 0.00 C ATOM 484 C LYS A 30 43.499 5.465 -6.101 1.00 0.00 C ATOM 485 O LYS A 30 43.256 6.667 -6.130 1.00 0.00 O ATOM 486 CB LYS A 30 42.270 3.470 -7.017 1.00 0.00 C ATOM 487 CG LYS A 30 41.587 3.014 -8.305 1.00 0.00 C ATOM 488 CD LYS A 30 40.404 2.088 -7.993 1.00 0.00 C ATOM 489 CE LYS A 30 39.287 2.273 -9.022 1.00 0.00 C ATOM 490 NZ LYS A 30 38.715 3.645 -8.917 1.00 0.00 N ATOM 0 H LYS A 30 44.412 3.059 -8.076 1.00 0.00 H new ATOM 0 HA LYS A 30 42.783 5.281 -8.072 1.00 0.00 H new ATOM 0 HB2 LYS A 30 42.811 2.639 -6.565 1.00 0.00 H new ATOM 0 HB3 LYS A 30 41.524 3.797 -6.292 1.00 0.00 H new ATOM 0 HG2 LYS A 30 41.238 3.882 -8.864 1.00 0.00 H new ATOM 0 HG3 LYS A 30 42.305 2.494 -8.939 1.00 0.00 H new ATOM 0 HD2 LYS A 30 40.738 1.050 -7.994 1.00 0.00 H new ATOM 0 HD3 LYS A 30 40.024 2.300 -6.994 1.00 0.00 H new ATOM 0 HE2 LYS A 30 39.677 2.109 -10.027 1.00 0.00 H new ATOM 0 HE3 LYS A 30 38.505 1.531 -8.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 37.691 3.609 -9.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 38.886 4.020 -7.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 39.168 4.265 -9.619 1.00 0.00 H new ATOM 504 N MET A 31 44.124 4.904 -5.070 1.00 0.00 N ATOM 505 CA MET A 31 44.408 5.582 -3.797 1.00 0.00 C ATOM 506 C MET A 31 45.444 6.737 -3.876 1.00 0.00 C ATOM 507 O MET A 31 45.895 7.216 -2.836 1.00 0.00 O ATOM 508 CB MET A 31 44.810 4.502 -2.778 1.00 0.00 C ATOM 509 CG MET A 31 44.634 4.902 -1.304 1.00 0.00 C ATOM 510 SD MET A 31 45.447 3.778 -0.129 1.00 0.00 S ATOM 511 CE MET A 31 47.186 4.180 -0.480 1.00 0.00 C ATOM 0 H MET A 31 44.458 3.940 -5.091 1.00 0.00 H new ATOM 0 HA MET A 31 43.502 6.100 -3.483 1.00 0.00 H new ATOM 0 HB2 MET A 31 44.219 3.606 -2.969 1.00 0.00 H new ATOM 0 HB3 MET A 31 45.854 4.237 -2.945 1.00 0.00 H new ATOM 0 HG2 MET A 31 45.030 5.908 -1.162 1.00 0.00 H new ATOM 0 HG3 MET A 31 43.569 4.943 -1.074 1.00 0.00 H new ATOM 0 HE1 MET A 31 47.672 4.521 0.434 1.00 0.00 H new ATOM 0 HE2 MET A 31 47.697 3.292 -0.853 1.00 0.00 H new ATOM 0 HE3 MET A 31 47.233 4.968 -1.232 1.00 0.00 H new ATOM 521 N LEU A 32 45.857 7.164 -5.066 1.00 0.00 N ATOM 522 CA LEU A 32 46.702 8.341 -5.314 1.00 0.00 C ATOM 523 C LEU A 32 46.030 9.292 -6.311 1.00 0.00 C ATOM 524 O LEU A 32 46.028 10.501 -6.102 1.00 0.00 O ATOM 525 CB LEU A 32 48.065 7.857 -5.848 1.00 0.00 C ATOM 526 CG LEU A 32 48.898 7.034 -4.841 1.00 0.00 C ATOM 527 CD1 LEU A 32 50.089 6.402 -5.576 1.00 0.00 C ATOM 528 CD2 LEU A 32 49.422 7.892 -3.699 1.00 0.00 C ATOM 0 H LEU A 32 45.603 6.680 -5.927 1.00 0.00 H new ATOM 0 HA LEU A 32 46.847 8.895 -4.386 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.897 7.252 -6.739 1.00 0.00 H new ATOM 0 HB3 LEU A 32 48.648 8.725 -6.157 1.00 0.00 H new ATOM 0 HG LEU A 32 48.249 6.268 -4.416 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.683 5.819 -4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 32 49.723 5.750 -6.369 1.00 0.00 H new ATOM 0 HD13 LEU A 32 50.708 7.188 -6.009 1.00 0.00 H new ATOM 0 HD21 LEU A 32 50.002 7.273 -3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 32 50.057 8.683 -4.099 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.583 8.336 -3.163 1.00 0.00 H new ATOM 540 N GLU A 33 45.418 8.734 -7.361 1.00 0.00 N ATOM 541 CA GLU A 33 44.594 9.387 -8.379 1.00 0.00 C ATOM 542 C GLU A 33 43.353 10.049 -7.744 1.00 0.00 C ATOM 543 O GLU A 33 43.108 11.232 -7.953 1.00 0.00 O ATOM 544 CB GLU A 33 44.239 8.266 -9.375 1.00 0.00 C ATOM 545 CG GLU A 33 43.551 8.601 -10.687 1.00 0.00 C ATOM 546 CD GLU A 33 43.556 7.337 -11.567 1.00 0.00 C ATOM 547 OE1 GLU A 33 44.459 7.219 -12.435 1.00 0.00 O ATOM 548 OE2 GLU A 33 42.713 6.440 -11.327 1.00 0.00 O ATOM 0 H GLU A 33 45.494 7.731 -7.533 1.00 0.00 H new ATOM 0 HA GLU A 33 45.111 10.203 -8.884 1.00 0.00 H new ATOM 0 HB2 GLU A 33 45.165 7.745 -9.619 1.00 0.00 H new ATOM 0 HB3 GLU A 33 43.602 7.555 -8.848 1.00 0.00 H new ATOM 0 HG2 GLU A 33 42.529 8.935 -10.506 1.00 0.00 H new ATOM 0 HG3 GLU A 33 44.069 9.417 -11.191 1.00 0.00 H new ATOM 555 N GLU A 34 42.676 9.336 -6.844 1.00 0.00 N ATOM 556 CA GLU A 34 41.514 9.777 -6.052 1.00 0.00 C ATOM 557 C GLU A 34 41.869 10.857 -4.996 1.00 0.00 C ATOM 558 O GLU A 34 40.977 11.377 -4.335 1.00 0.00 O ATOM 559 CB GLU A 34 40.812 8.526 -5.446 1.00 0.00 C ATOM 560 CG GLU A 34 40.188 7.598 -6.528 1.00 0.00 C ATOM 561 CD GLU A 34 39.962 6.117 -6.148 1.00 0.00 C ATOM 562 OE1 GLU A 34 40.348 5.676 -5.034 1.00 0.00 O ATOM 563 OE2 GLU A 34 39.421 5.356 -6.999 1.00 0.00 O ATOM 0 H GLU A 34 42.936 8.373 -6.631 1.00 0.00 H new ATOM 0 HA GLU A 34 40.810 10.282 -6.713 1.00 0.00 H new ATOM 0 HB2 GLU A 34 41.535 7.958 -4.861 1.00 0.00 H new ATOM 0 HB3 GLU A 34 40.031 8.851 -4.759 1.00 0.00 H new ATOM 0 HG2 GLU A 34 39.227 8.021 -6.822 1.00 0.00 H new ATOM 0 HG3 GLU A 34 40.831 7.626 -7.408 1.00 0.00 H new ATOM 570 N THR A 35 43.153 11.238 -4.843 1.00 0.00 N ATOM 571 CA THR A 35 43.606 12.389 -4.038 1.00 0.00 C ATOM 572 C THR A 35 44.626 13.309 -4.739 1.00 0.00 C ATOM 573 O THR A 35 45.206 14.180 -4.097 1.00 0.00 O ATOM 574 CB THR A 35 44.135 11.985 -2.645 1.00 0.00 C ATOM 575 OG1 THR A 35 45.229 11.099 -2.711 1.00 0.00 O ATOM 576 CG2 THR A 35 43.067 11.305 -1.782 1.00 0.00 C ATOM 0 H THR A 35 43.924 10.740 -5.288 1.00 0.00 H new ATOM 0 HA THR A 35 42.694 12.971 -3.910 1.00 0.00 H new ATOM 0 HB THR A 35 44.442 12.929 -2.196 1.00 0.00 H new ATOM 0 HG1 THR A 35 46.064 11.612 -2.741 1.00 0.00 H new ATOM 0 HG21 THR A 35 43.494 11.043 -0.814 1.00 0.00 H new ATOM 0 HG22 THR A 35 42.229 11.987 -1.636 1.00 0.00 H new ATOM 0 HG23 THR A 35 42.717 10.401 -2.281 1.00 0.00 H new ATOM 584 N GLY A 36 44.874 13.137 -6.042 1.00 0.00 N ATOM 585 CA GLY A 36 45.853 13.927 -6.814 1.00 0.00 C ATOM 586 C GLY A 36 47.326 13.815 -6.356 1.00 0.00 C ATOM 587 O GLY A 36 48.158 14.663 -6.726 1.00 0.00 O ATOM 0 H GLY A 36 44.394 12.434 -6.604 1.00 0.00 H new ATOM 0 HA2 GLY A 36 45.794 13.622 -7.859 1.00 0.00 H new ATOM 0 HA3 GLY A 36 45.559 14.976 -6.771 1.00 0.00 H new ATOM 591 N THR A 37 47.677 12.817 -5.547 1.00 0.00 N ATOM 592 CA THR A 37 48.991 12.714 -4.888 1.00 0.00 C ATOM 593 C THR A 37 50.091 12.305 -5.870 1.00 0.00 C ATOM 594 O THR A 37 50.040 11.240 -6.488 1.00 0.00 O ATOM 595 CB THR A 37 48.945 11.735 -3.695 1.00 0.00 C ATOM 596 OG1 THR A 37 47.884 12.044 -2.814 1.00 0.00 O ATOM 597 CG2 THR A 37 50.202 11.831 -2.834 1.00 0.00 C ATOM 0 H THR A 37 47.052 12.043 -5.323 1.00 0.00 H new ATOM 0 HA THR A 37 49.233 13.707 -4.510 1.00 0.00 H new ATOM 0 HB THR A 37 48.834 10.747 -4.142 1.00 0.00 H new ATOM 0 HG1 THR A 37 47.880 11.406 -2.070 1.00 0.00 H new ATOM 0 HG21 THR A 37 50.130 11.126 -2.005 1.00 0.00 H new ATOM 0 HG22 THR A 37 51.077 11.592 -3.439 1.00 0.00 H new ATOM 0 HG23 THR A 37 50.298 12.843 -2.442 1.00 0.00 H new ATOM 605 N LYS A 38 51.135 13.140 -6.002 1.00 0.00 N ATOM 606 CA LYS A 38 52.266 12.940 -6.942 1.00 0.00 C ATOM 607 C LYS A 38 53.243 11.831 -6.509 1.00 0.00 C ATOM 608 O LYS A 38 54.388 12.112 -6.146 1.00 0.00 O ATOM 609 CB LYS A 38 52.982 14.278 -7.218 1.00 0.00 C ATOM 610 CG LYS A 38 52.151 15.220 -8.094 1.00 0.00 C ATOM 611 CD LYS A 38 52.955 16.488 -8.440 1.00 0.00 C ATOM 612 CE LYS A 38 52.272 17.340 -9.518 1.00 0.00 C ATOM 613 NZ LYS A 38 50.958 17.875 -9.074 1.00 0.00 N ATOM 0 H LYS A 38 51.224 13.993 -5.450 1.00 0.00 H new ATOM 0 HA LYS A 38 51.838 12.581 -7.878 1.00 0.00 H new ATOM 0 HB2 LYS A 38 53.204 14.770 -6.271 1.00 0.00 H new ATOM 0 HB3 LYS A 38 53.937 14.081 -7.706 1.00 0.00 H new ATOM 0 HG2 LYS A 38 51.856 14.708 -9.010 1.00 0.00 H new ATOM 0 HG3 LYS A 38 51.234 15.495 -7.573 1.00 0.00 H new ATOM 0 HD2 LYS A 38 53.089 17.087 -7.539 1.00 0.00 H new ATOM 0 HD3 LYS A 38 53.949 16.202 -8.783 1.00 0.00 H new ATOM 0 HE2 LYS A 38 52.925 18.169 -9.789 1.00 0.00 H new ATOM 0 HE3 LYS A 38 52.131 16.739 -10.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 50.538 18.443 -9.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 50.323 17.085 -8.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 51.092 18.472 -8.233 1.00 0.00 H new ATOM 627 N VAL A 39 52.815 10.574 -6.585 1.00 0.00 N ATOM 628 CA VAL A 39 53.611 9.377 -6.261 1.00 0.00 C ATOM 629 C VAL A 39 53.726 8.476 -7.499 1.00 0.00 C ATOM 630 O VAL A 39 52.739 8.187 -8.173 1.00 0.00 O ATOM 631 CB VAL A 39 53.006 8.641 -5.061 1.00 0.00 C ATOM 632 CG1 VAL A 39 53.560 7.236 -4.837 1.00 0.00 C ATOM 633 CG2 VAL A 39 53.231 9.440 -3.767 1.00 0.00 C ATOM 0 H VAL A 39 51.868 10.344 -6.885 1.00 0.00 H new ATOM 0 HA VAL A 39 54.620 9.676 -5.976 1.00 0.00 H new ATOM 0 HB VAL A 39 51.947 8.547 -5.301 1.00 0.00 H new ATOM 0 HG11 VAL A 39 53.077 6.789 -3.968 1.00 0.00 H new ATOM 0 HG12 VAL A 39 53.364 6.623 -5.717 1.00 0.00 H new ATOM 0 HG13 VAL A 39 54.635 7.292 -4.666 1.00 0.00 H new ATOM 0 HG21 VAL A 39 52.794 8.901 -2.926 1.00 0.00 H new ATOM 0 HG22 VAL A 39 54.300 9.568 -3.600 1.00 0.00 H new ATOM 0 HG23 VAL A 39 52.758 10.418 -3.856 1.00 0.00 H new ATOM 643 N SER A 40 54.941 7.991 -7.802 1.00 0.00 N ATOM 644 CA SER A 40 55.146 7.129 -8.980 1.00 0.00 C ATOM 645 C SER A 40 54.710 5.689 -8.718 1.00 0.00 C ATOM 646 O SER A 40 55.263 4.999 -7.858 1.00 0.00 O ATOM 647 CB SER A 40 56.613 7.154 -9.442 1.00 0.00 C ATOM 648 OG SER A 40 56.739 6.462 -10.678 1.00 0.00 O ATOM 0 H SER A 40 55.784 8.176 -7.259 1.00 0.00 H new ATOM 0 HA SER A 40 54.519 7.534 -9.774 1.00 0.00 H new ATOM 0 HB2 SER A 40 56.951 8.184 -9.555 1.00 0.00 H new ATOM 0 HB3 SER A 40 57.250 6.690 -8.688 1.00 0.00 H new ATOM 0 HG SER A 40 57.436 5.778 -10.600 1.00 0.00 H new ATOM 654 N ILE A 41 53.820 5.171 -9.565 1.00 0.00 N ATOM 655 CA ILE A 41 53.441 3.743 -9.593 1.00 0.00 C ATOM 656 C ILE A 41 54.685 2.837 -9.750 1.00 0.00 C ATOM 657 O ILE A 41 54.743 1.742 -9.189 1.00 0.00 O ATOM 658 CB ILE A 41 52.401 3.498 -10.727 1.00 0.00 C ATOM 659 CG1 ILE A 41 51.247 4.525 -10.740 1.00 0.00 C ATOM 660 CG2 ILE A 41 51.823 2.071 -10.633 1.00 0.00 C ATOM 661 CD1 ILE A 41 50.498 4.709 -9.412 1.00 0.00 C ATOM 0 H ILE A 41 53.331 5.732 -10.263 1.00 0.00 H new ATOM 0 HA ILE A 41 52.979 3.481 -8.641 1.00 0.00 H new ATOM 0 HB ILE A 41 52.946 3.622 -11.663 1.00 0.00 H new ATOM 0 HG12 ILE A 41 51.650 5.491 -11.045 1.00 0.00 H new ATOM 0 HG13 ILE A 41 50.528 4.225 -11.502 1.00 0.00 H new ATOM 0 HG21 ILE A 41 51.099 1.918 -11.433 1.00 0.00 H new ATOM 0 HG22 ILE A 41 52.630 1.345 -10.731 1.00 0.00 H new ATOM 0 HG23 ILE A 41 51.332 1.940 -9.669 1.00 0.00 H new ATOM 0 HD11 ILE A 41 49.711 5.452 -9.538 1.00 0.00 H new ATOM 0 HD12 ILE A 41 50.056 3.760 -9.109 1.00 0.00 H new ATOM 0 HD13 ILE A 41 51.195 5.046 -8.645 1.00 0.00 H new ATOM 673 N SER A 42 55.732 3.336 -10.425 1.00 0.00 N ATOM 674 CA SER A 42 56.997 2.620 -10.600 1.00 0.00 C ATOM 675 C SER A 42 57.887 2.565 -9.338 1.00 0.00 C ATOM 676 O SER A 42 58.802 1.749 -9.311 1.00 0.00 O ATOM 677 CB SER A 42 57.791 3.224 -11.762 1.00 0.00 C ATOM 678 OG SER A 42 58.521 4.367 -11.359 1.00 0.00 O ATOM 0 H SER A 42 55.720 4.255 -10.867 1.00 0.00 H new ATOM 0 HA SER A 42 56.717 1.589 -10.816 1.00 0.00 H new ATOM 0 HB2 SER A 42 58.477 2.477 -12.162 1.00 0.00 H new ATOM 0 HB3 SER A 42 57.108 3.494 -12.568 1.00 0.00 H new ATOM 0 HG SER A 42 59.017 4.725 -12.125 1.00 0.00 H new ATOM 684 N THR A 43 57.650 3.399 -8.309 1.00 0.00 N ATOM 685 CA THR A 43 58.400 3.344 -7.045 1.00 0.00 C ATOM 686 C THR A 43 57.683 2.510 -5.986 1.00 0.00 C ATOM 687 O THR A 43 58.303 1.642 -5.368 1.00 0.00 O ATOM 688 CB THR A 43 58.832 4.738 -6.538 1.00 0.00 C ATOM 689 OG1 THR A 43 59.967 4.555 -5.738 1.00 0.00 O ATOM 690 CG2 THR A 43 57.833 5.517 -5.674 1.00 0.00 C ATOM 0 H THR A 43 56.936 4.127 -8.332 1.00 0.00 H new ATOM 0 HA THR A 43 59.331 2.820 -7.261 1.00 0.00 H new ATOM 0 HB THR A 43 58.968 5.328 -7.444 1.00 0.00 H new ATOM 0 HG1 THR A 43 60.271 5.423 -5.399 1.00 0.00 H new ATOM 0 HG21 THR A 43 58.268 6.475 -5.390 1.00 0.00 H new ATOM 0 HG22 THR A 43 56.917 5.687 -6.240 1.00 0.00 H new ATOM 0 HG23 THR A 43 57.603 4.943 -4.777 1.00 0.00 H new ATOM 698 N VAL A 44 56.355 2.637 -5.855 1.00 0.00 N ATOM 699 CA VAL A 44 55.578 1.834 -4.895 1.00 0.00 C ATOM 700 C VAL A 44 55.707 0.336 -5.167 1.00 0.00 C ATOM 701 O VAL A 44 55.870 -0.443 -4.225 1.00 0.00 O ATOM 702 CB VAL A 44 54.101 2.253 -4.810 1.00 0.00 C ATOM 703 CG1 VAL A 44 53.963 3.700 -4.307 1.00 0.00 C ATOM 704 CG2 VAL A 44 53.359 2.147 -6.155 1.00 0.00 C ATOM 0 H VAL A 44 55.794 3.289 -6.402 1.00 0.00 H new ATOM 0 HA VAL A 44 56.018 2.039 -3.919 1.00 0.00 H new ATOM 0 HB VAL A 44 53.647 1.554 -4.108 1.00 0.00 H new ATOM 0 HG11 VAL A 44 52.908 3.969 -4.257 1.00 0.00 H new ATOM 0 HG12 VAL A 44 54.406 3.784 -3.315 1.00 0.00 H new ATOM 0 HG13 VAL A 44 54.477 4.374 -4.992 1.00 0.00 H new ATOM 0 HG21 VAL A 44 52.322 2.457 -6.024 1.00 0.00 H new ATOM 0 HG22 VAL A 44 53.841 2.793 -6.889 1.00 0.00 H new ATOM 0 HG23 VAL A 44 53.387 1.115 -6.506 1.00 0.00 H new ATOM 714 N LYS A 45 55.794 -0.095 -6.431 1.00 0.00 N ATOM 715 CA LYS A 45 56.063 -1.504 -6.804 1.00 0.00 C ATOM 716 C LYS A 45 57.394 -2.046 -6.249 1.00 0.00 C ATOM 717 O LYS A 45 57.509 -3.248 -6.049 1.00 0.00 O ATOM 718 CB LYS A 45 55.970 -1.682 -8.335 1.00 0.00 C ATOM 719 CG LYS A 45 55.000 -2.792 -8.776 1.00 0.00 C ATOM 720 CD LYS A 45 55.415 -4.218 -8.380 1.00 0.00 C ATOM 721 CE LYS A 45 54.424 -5.238 -8.961 1.00 0.00 C ATOM 722 NZ LYS A 45 54.808 -6.633 -8.644 1.00 0.00 N ATOM 0 H LYS A 45 55.680 0.522 -7.235 1.00 0.00 H new ATOM 0 HA LYS A 45 55.288 -2.107 -6.331 1.00 0.00 H new ATOM 0 HB2 LYS A 45 55.655 -0.739 -8.782 1.00 0.00 H new ATOM 0 HB3 LYS A 45 56.963 -1.904 -8.726 1.00 0.00 H new ATOM 0 HG2 LYS A 45 54.018 -2.585 -8.350 1.00 0.00 H new ATOM 0 HG3 LYS A 45 54.893 -2.750 -9.860 1.00 0.00 H new ATOM 0 HD2 LYS A 45 56.420 -4.427 -8.746 1.00 0.00 H new ATOM 0 HD3 LYS A 45 55.446 -4.308 -7.294 1.00 0.00 H new ATOM 0 HE2 LYS A 45 53.427 -5.039 -8.567 1.00 0.00 H new ATOM 0 HE3 LYS A 45 54.370 -5.114 -10.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 54.112 -7.287 -9.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 55.748 -6.833 -9.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 54.834 -6.760 -7.612 1.00 0.00 H new ATOM 736 N ARG A 46 58.372 -1.164 -5.970 1.00 0.00 N ATOM 737 CA ARG A 46 59.665 -1.506 -5.353 1.00 0.00 C ATOM 738 C ARG A 46 59.577 -1.488 -3.822 1.00 0.00 C ATOM 739 O ARG A 46 60.157 -2.366 -3.183 1.00 0.00 O ATOM 740 CB ARG A 46 60.776 -0.549 -5.854 1.00 0.00 C ATOM 741 CG ARG A 46 60.815 -0.397 -7.384 1.00 0.00 C ATOM 742 CD ARG A 46 61.927 0.560 -7.845 1.00 0.00 C ATOM 743 NE ARG A 46 61.551 1.202 -9.127 1.00 0.00 N ATOM 744 CZ ARG A 46 62.314 1.535 -10.151 1.00 0.00 C ATOM 745 NH1 ARG A 46 61.790 2.206 -11.141 1.00 0.00 N ATOM 746 NH2 ARG A 46 63.572 1.228 -10.233 1.00 0.00 N ATOM 0 H ARG A 46 58.281 -0.169 -6.173 1.00 0.00 H new ATOM 0 HA ARG A 46 59.922 -2.521 -5.655 1.00 0.00 H new ATOM 0 HB2 ARG A 46 60.629 0.433 -5.404 1.00 0.00 H new ATOM 0 HB3 ARG A 46 61.743 -0.916 -5.509 1.00 0.00 H new ATOM 0 HG2 ARG A 46 60.967 -1.375 -7.841 1.00 0.00 H new ATOM 0 HG3 ARG A 46 59.852 -0.028 -7.735 1.00 0.00 H new ATOM 0 HD2 ARG A 46 62.099 1.322 -7.085 1.00 0.00 H new ATOM 0 HD3 ARG A 46 62.862 0.012 -7.965 1.00 0.00 H new ATOM 0 HE ARG A 46 60.560 1.417 -9.233 1.00 0.00 H new ATOM 0 HH11 ARG A 46 60.804 2.465 -11.116 1.00 0.00 H new ATOM 0 HH12 ARG A 46 62.367 2.471 -11.940 1.00 0.00 H new ATOM 0 HH21 ARG A 46 64.019 0.703 -9.481 1.00 0.00 H new ATOM 0 HH22 ARG A 46 64.114 1.512 -11.049 1.00 0.00 H new ATOM 760 N VAL A 47 58.807 -0.568 -3.239 1.00 0.00 N ATOM 761 CA VAL A 47 58.519 -0.527 -1.786 1.00 0.00 C ATOM 762 C VAL A 47 57.815 -1.816 -1.340 1.00 0.00 C ATOM 763 O VAL A 47 58.259 -2.437 -0.369 1.00 0.00 O ATOM 764 CB VAL A 47 57.679 0.715 -1.410 1.00 0.00 C ATOM 765 CG1 VAL A 47 57.311 0.746 0.083 1.00 0.00 C ATOM 766 CG2 VAL A 47 58.434 2.013 -1.726 1.00 0.00 C ATOM 0 H VAL A 47 58.355 0.183 -3.760 1.00 0.00 H new ATOM 0 HA VAL A 47 59.471 -0.452 -1.260 1.00 0.00 H new ATOM 0 HB VAL A 47 56.769 0.643 -2.006 1.00 0.00 H new ATOM 0 HG11 VAL A 47 56.721 1.638 0.294 1.00 0.00 H new ATOM 0 HG12 VAL A 47 56.729 -0.141 0.333 1.00 0.00 H new ATOM 0 HG13 VAL A 47 58.222 0.763 0.682 1.00 0.00 H new ATOM 0 HG21 VAL A 47 57.818 2.869 -1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 47 59.365 2.039 -1.160 1.00 0.00 H new ATOM 0 HG23 VAL A 47 58.656 2.054 -2.792 1.00 0.00 H new ATOM 776 N LEU A 48 56.796 -2.265 -2.086 1.00 0.00 N ATOM 777 CA LEU A 48 56.130 -3.552 -1.871 1.00 0.00 C ATOM 778 C LEU A 48 57.144 -4.709 -1.788 1.00 0.00 C ATOM 779 O LEU A 48 57.127 -5.496 -0.844 1.00 0.00 O ATOM 780 CB LEU A 48 55.130 -3.818 -3.025 1.00 0.00 C ATOM 781 CG LEU A 48 53.894 -2.880 -3.088 1.00 0.00 C ATOM 782 CD1 LEU A 48 53.063 -3.175 -4.333 1.00 0.00 C ATOM 783 CD2 LEU A 48 52.983 -3.044 -1.882 1.00 0.00 C ATOM 0 H LEU A 48 56.408 -1.735 -2.866 1.00 0.00 H new ATOM 0 HA LEU A 48 55.599 -3.502 -0.920 1.00 0.00 H new ATOM 0 HB2 LEU A 48 55.668 -3.740 -3.970 1.00 0.00 H new ATOM 0 HB3 LEU A 48 54.777 -4.846 -2.943 1.00 0.00 H new ATOM 0 HG LEU A 48 54.285 -1.863 -3.108 1.00 0.00 H new ATOM 0 HD11 LEU A 48 52.201 -2.509 -4.361 1.00 0.00 H new ATOM 0 HD12 LEU A 48 53.672 -3.018 -5.223 1.00 0.00 H new ATOM 0 HD13 LEU A 48 52.721 -4.210 -4.306 1.00 0.00 H new ATOM 0 HD21 LEU A 48 52.134 -2.367 -1.973 1.00 0.00 H new ATOM 0 HD22 LEU A 48 52.624 -4.072 -1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 48 53.537 -2.811 -0.973 1.00 0.00 H new ATOM 795 N TYR A 49 58.076 -4.777 -2.746 1.00 0.00 N ATOM 796 CA TYR A 49 59.100 -5.823 -2.812 1.00 0.00 C ATOM 797 C TYR A 49 60.119 -5.738 -1.669 1.00 0.00 C ATOM 798 O TYR A 49 60.448 -6.764 -1.070 1.00 0.00 O ATOM 799 CB TYR A 49 59.769 -5.756 -4.187 1.00 0.00 C ATOM 800 CG TYR A 49 60.700 -6.909 -4.483 1.00 0.00 C ATOM 801 CD1 TYR A 49 60.160 -8.174 -4.819 1.00 0.00 C ATOM 802 CD2 TYR A 49 62.102 -6.728 -4.443 1.00 0.00 C ATOM 803 CE1 TYR A 49 61.021 -9.247 -5.124 1.00 0.00 C ATOM 804 CE2 TYR A 49 62.963 -7.801 -4.758 1.00 0.00 C ATOM 805 CZ TYR A 49 62.423 -9.065 -5.103 1.00 0.00 C ATOM 806 OH TYR A 49 63.234 -10.097 -5.428 1.00 0.00 O ATOM 0 H TYR A 49 58.140 -4.099 -3.505 1.00 0.00 H new ATOM 0 HA TYR A 49 58.620 -6.793 -2.683 1.00 0.00 H new ATOM 0 HB2 TYR A 49 58.995 -5.724 -4.954 1.00 0.00 H new ATOM 0 HB3 TYR A 49 60.329 -4.824 -4.260 1.00 0.00 H new ATOM 0 HD1 TYR A 49 59.090 -8.316 -4.842 1.00 0.00 H new ATOM 0 HD2 TYR A 49 62.514 -5.768 -4.171 1.00 0.00 H new ATOM 0 HE1 TYR A 49 60.608 -10.213 -5.375 1.00 0.00 H new ATOM 0 HE2 TYR A 49 64.033 -7.659 -4.736 1.00 0.00 H new ATOM 0 HH TYR A 49 64.169 -9.810 -5.366 1.00 0.00 H new ATOM 816 N ARG A 50 60.580 -4.533 -1.273 1.00 0.00 N ATOM 817 CA ARG A 50 61.500 -4.378 -0.129 1.00 0.00 C ATOM 818 C ARG A 50 60.848 -4.754 1.203 1.00 0.00 C ATOM 819 O ARG A 50 61.521 -5.355 2.043 1.00 0.00 O ATOM 820 CB ARG A 50 62.119 -2.972 -0.053 1.00 0.00 C ATOM 821 CG ARG A 50 63.001 -2.608 -1.258 1.00 0.00 C ATOM 822 CD ARG A 50 64.249 -1.768 -0.901 1.00 0.00 C ATOM 823 NE ARG A 50 63.972 -0.532 -0.139 1.00 0.00 N ATOM 824 CZ ARG A 50 64.669 0.604 -0.156 1.00 0.00 C ATOM 825 NH1 ARG A 50 64.481 1.518 0.753 1.00 0.00 N ATOM 826 NH2 ARG A 50 65.573 0.846 -1.071 1.00 0.00 N ATOM 0 H ARG A 50 60.330 -3.655 -1.728 1.00 0.00 H new ATOM 0 HA ARG A 50 62.311 -5.084 -0.311 1.00 0.00 H new ATOM 0 HB2 ARG A 50 61.318 -2.238 0.032 1.00 0.00 H new ATOM 0 HB3 ARG A 50 62.716 -2.898 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 50 63.324 -3.527 -1.748 1.00 0.00 H new ATOM 0 HG3 ARG A 50 62.400 -2.056 -1.980 1.00 0.00 H new ATOM 0 HD2 ARG A 50 64.933 -2.389 -0.322 1.00 0.00 H new ATOM 0 HD3 ARG A 50 64.765 -1.501 -1.823 1.00 0.00 H new ATOM 0 HE ARG A 50 63.154 -0.551 0.470 1.00 0.00 H new ATOM 0 HH11 ARG A 50 63.793 1.369 1.491 1.00 0.00 H new ATOM 0 HH12 ARG A 50 65.022 2.382 0.727 1.00 0.00 H new ATOM 0 HH21 ARG A 50 65.760 0.155 -1.798 1.00 0.00 H new ATOM 0 HH22 ARG A 50 66.090 1.725 -1.057 1.00 0.00 H new ATOM 840 N HIS A 51 59.551 -4.498 1.385 1.00 0.00 N ATOM 841 CA HIS A 51 58.817 -5.012 2.557 1.00 0.00 C ATOM 842 C HIS A 51 58.738 -6.542 2.506 1.00 0.00 C ATOM 843 O HIS A 51 59.052 -7.191 3.508 1.00 0.00 O ATOM 844 CB HIS A 51 57.432 -4.365 2.673 1.00 0.00 C ATOM 845 CG HIS A 51 56.692 -4.718 3.958 1.00 0.00 C ATOM 846 ND1 HIS A 51 55.930 -5.838 4.214 1.00 0.00 N ATOM 847 CD2 HIS A 51 56.649 -3.959 5.100 1.00 0.00 C ATOM 848 CE1 HIS A 51 55.452 -5.766 5.464 1.00 0.00 C ATOM 849 NE2 HIS A 51 55.869 -4.638 6.058 1.00 0.00 N ATOM 0 H HIS A 51 58.985 -3.942 0.744 1.00 0.00 H new ATOM 0 HA HIS A 51 59.365 -4.739 3.459 1.00 0.00 H new ATOM 0 HB2 HIS A 51 57.541 -3.282 2.614 1.00 0.00 H new ATOM 0 HB3 HIS A 51 56.826 -4.671 1.820 1.00 0.00 H new ATOM 0 HD1 HIS A 51 55.758 -6.599 3.557 1.00 0.00 H new ATOM 0 HD2 HIS A 51 57.131 -3.003 5.241 1.00 0.00 H new ATOM 0 HE1 HIS A 51 54.821 -6.510 5.927 1.00 0.00 H new ATOM 857 N ASN A 52 58.335 -7.121 1.374 1.00 0.00 N ATOM 858 CA ASN A 52 58.116 -8.568 1.205 1.00 0.00 C ATOM 859 C ASN A 52 59.403 -9.387 1.428 1.00 0.00 C ATOM 860 O ASN A 52 59.342 -10.412 2.091 1.00 0.00 O ATOM 861 CB ASN A 52 57.533 -8.794 -0.192 1.00 0.00 C ATOM 862 CG ASN A 52 57.136 -10.223 -0.553 1.00 0.00 C ATOM 863 OD1 ASN A 52 57.727 -10.823 -1.437 1.00 0.00 O ATOM 864 ND2 ASN A 52 56.180 -10.849 0.095 1.00 0.00 N ATOM 0 H ASN A 52 58.146 -6.588 0.525 1.00 0.00 H new ATOM 0 HA ASN A 52 57.417 -8.920 1.963 1.00 0.00 H new ATOM 0 HB2 ASN A 52 56.652 -8.160 -0.298 1.00 0.00 H new ATOM 0 HB3 ASN A 52 58.264 -8.450 -0.924 1.00 0.00 H new ATOM 0 HD21 ASN A 52 55.948 -11.813 -0.145 1.00 0.00 H new ATOM 0 HD22 ASN A 52 55.670 -10.371 0.838 1.00 0.00 H new