USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=14 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 18 GLN : amide:sc= 0.653 K(o=1.4,f=-1.5) USER MOD Set 1.2: A 51 HIS : no HE2:sc= 0.735 K(o=1.4,f=-4.3!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0225) USER MOD Single : A 20 ASN : amide:sc= -0.229 X(o=-0.23,f=-0.6) USER MOD Single : A 23 THR OG1 : rot -65:sc= 0.67 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.098) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -158:sc= -0.0608 (180deg=-0.477) USER MOD Single : A 35 THR OG1 : rot -71:sc= 1.02 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -128:sc= -0.0022 (180deg=-0.941) 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 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=-0.00817 K(o=-0.0082,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 10 53.117 7.978 2.566 1.00 0.00 N ATOM 138 CA GLU A 10 53.945 6.789 2.538 1.00 0.00 C ATOM 139 C GLU A 10 53.629 5.845 3.687 1.00 0.00 C ATOM 140 O GLU A 10 53.570 4.632 3.492 1.00 0.00 O ATOM 141 CB GLU A 10 55.448 7.177 2.562 1.00 0.00 C ATOM 142 CG GLU A 10 56.424 5.976 2.466 1.00 0.00 C ATOM 143 CD GLU A 10 57.889 6.419 2.457 1.00 0.00 C ATOM 144 OE1 GLU A 10 58.327 7.016 3.474 1.00 0.00 O ATOM 145 OE2 GLU A 10 58.577 6.152 1.439 1.00 0.00 O ATOM 0 HA GLU A 10 53.723 6.262 1.610 1.00 0.00 H new ATOM 0 HB2 GLU A 10 55.648 7.858 1.735 1.00 0.00 H new ATOM 0 HB3 GLU A 10 55.654 7.724 3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 10 56.255 5.305 3.308 1.00 0.00 H new ATOM 0 HG3 GLU A 10 56.212 5.410 1.559 1.00 0.00 H new ATOM 152 N ARG A 11 53.390 6.390 4.908 1.00 0.00 N ATOM 153 CA ARG A 11 53.064 5.629 6.105 1.00 0.00 C ATOM 154 C ARG A 11 51.776 4.833 5.944 1.00 0.00 C ATOM 155 O ARG A 11 51.744 3.635 6.215 1.00 0.00 O ATOM 156 CB ARG A 11 52.889 6.579 7.318 1.00 0.00 C ATOM 157 CG ARG A 11 52.582 5.890 8.659 1.00 0.00 C ATOM 158 CD ARG A 11 52.009 6.875 9.690 1.00 0.00 C ATOM 159 NE ARG A 11 51.402 6.102 10.828 1.00 0.00 N ATOM 160 CZ ARG A 11 50.174 5.502 10.746 1.00 0.00 C ATOM 161 NH1 ARG A 11 49.741 4.725 11.780 1.00 0.00 N ATOM 162 NH2 ARG A 11 49.392 5.655 9.639 1.00 0.00 N ATOM 0 H ARG A 11 53.424 7.396 5.073 1.00 0.00 H new ATOM 0 HA ARG A 11 53.892 4.939 6.269 1.00 0.00 H new ATOM 0 HB2 ARG A 11 53.800 7.167 7.431 1.00 0.00 H new ATOM 0 HB3 ARG A 11 52.083 7.279 7.096 1.00 0.00 H new ATOM 0 HG2 ARG A 11 51.871 5.080 8.497 1.00 0.00 H new ATOM 0 HG3 ARG A 11 53.493 5.440 9.053 1.00 0.00 H new ATOM 0 HD2 ARG A 11 52.796 7.532 10.060 1.00 0.00 H new ATOM 0 HD3 ARG A 11 51.256 7.511 9.224 1.00 0.00 H new ATOM 0 HE ARG A 11 51.928 6.021 11.698 1.00 0.00 H new ATOM 0 HH11 ARG A 11 50.330 4.596 12.603 1.00 0.00 H new ATOM 0 HH12 ARG A 11 48.828 4.273 11.731 1.00 0.00 H new ATOM 0 HH21 ARG A 11 49.720 6.223 8.858 1.00 0.00 H new ATOM 0 HH22 ARG A 11 48.479 5.202 9.593 1.00 0.00 H new ATOM 176 N THR A 12 50.694 5.468 5.428 1.00 0.00 N ATOM 177 CA THR A 12 49.427 4.797 5.141 1.00 0.00 C ATOM 178 C THR A 12 49.585 3.746 4.066 1.00 0.00 C ATOM 179 O THR A 12 49.093 2.627 4.199 1.00 0.00 O ATOM 180 CB THR A 12 48.305 5.750 4.744 1.00 0.00 C ATOM 181 OG1 THR A 12 48.054 6.671 5.793 1.00 0.00 O ATOM 182 CG2 THR A 12 46.975 5.019 4.471 1.00 0.00 C ATOM 0 H THR A 12 50.688 6.463 5.203 1.00 0.00 H new ATOM 0 HA THR A 12 49.142 4.325 6.081 1.00 0.00 H new ATOM 0 HB THR A 12 48.641 6.247 3.834 1.00 0.00 H new ATOM 0 HG1 THR A 12 47.333 7.280 5.528 1.00 0.00 H new ATOM 0 HG21 THR A 12 46.211 5.745 4.193 1.00 0.00 H new ATOM 0 HG22 THR A 12 47.112 4.306 3.658 1.00 0.00 H new ATOM 0 HG23 THR A 12 46.661 4.488 5.370 1.00 0.00 H new ATOM 190 N LEU A 13 50.307 4.074 2.971 1.00 0.00 N ATOM 191 CA LEU A 13 50.524 3.172 1.856 1.00 0.00 C ATOM 192 C LEU A 13 51.294 1.913 2.235 1.00 0.00 C ATOM 193 O LEU A 13 50.872 0.809 1.891 1.00 0.00 O ATOM 194 CB LEU A 13 51.221 3.971 0.722 1.00 0.00 C ATOM 195 CG LEU A 13 51.519 3.215 -0.592 1.00 0.00 C ATOM 196 CD1 LEU A 13 51.410 4.191 -1.776 1.00 0.00 C ATOM 197 CD2 LEU A 13 52.908 2.547 -0.605 1.00 0.00 C ATOM 0 H LEU A 13 50.752 4.984 2.851 1.00 0.00 H new ATOM 0 HA LEU A 13 49.559 2.800 1.512 1.00 0.00 H new ATOM 0 HB2 LEU A 13 50.597 4.832 0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.163 4.358 1.111 1.00 0.00 H new ATOM 0 HG LEU A 13 50.782 2.416 -0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 13 51.620 3.661 -2.705 1.00 0.00 H new ATOM 0 HD12 LEU A 13 50.403 4.606 -1.814 1.00 0.00 H new ATOM 0 HD13 LEU A 13 52.130 4.999 -1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 13 53.056 2.033 -1.555 1.00 0.00 H new ATOM 0 HD22 LEU A 13 53.679 3.308 -0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 13 52.973 1.827 0.211 1.00 0.00 H new ATOM 209 N VAL A 14 52.412 2.030 2.998 1.00 0.00 N ATOM 210 CA VAL A 14 53.149 0.870 3.488 1.00 0.00 C ATOM 211 C VAL A 14 52.382 0.082 4.549 1.00 0.00 C ATOM 212 O VAL A 14 52.432 -1.147 4.583 1.00 0.00 O ATOM 213 CB VAL A 14 54.573 1.224 3.937 1.00 0.00 C ATOM 214 CG1 VAL A 14 54.617 2.007 5.263 1.00 0.00 C ATOM 215 CG2 VAL A 14 55.440 -0.050 3.991 1.00 0.00 C ATOM 0 H VAL A 14 52.811 2.925 3.279 1.00 0.00 H new ATOM 0 HA VAL A 14 53.253 0.201 2.634 1.00 0.00 H new ATOM 0 HB VAL A 14 54.990 1.902 3.192 1.00 0.00 H new ATOM 0 HG11 VAL A 14 55.653 2.225 5.523 1.00 0.00 H new ATOM 0 HG12 VAL A 14 54.066 2.941 5.152 1.00 0.00 H new ATOM 0 HG13 VAL A 14 54.163 1.410 6.054 1.00 0.00 H new ATOM 0 HG21 VAL A 14 56.449 0.210 4.311 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.006 -0.756 4.699 1.00 0.00 H new ATOM 0 HG23 VAL A 14 55.479 -0.506 3.002 1.00 0.00 H new ATOM 225 N ARG A 15 51.614 0.758 5.441 1.00 0.00 N ATOM 226 CA ARG A 15 50.758 0.103 6.420 1.00 0.00 C ATOM 227 C ARG A 15 49.664 -0.733 5.775 1.00 0.00 C ATOM 228 O ARG A 15 49.446 -1.885 6.149 1.00 0.00 O ATOM 229 CB ARG A 15 50.096 1.155 7.343 1.00 0.00 C ATOM 230 CG ARG A 15 49.217 0.589 8.470 1.00 0.00 C ATOM 231 CD ARG A 15 48.586 1.713 9.305 1.00 0.00 C ATOM 232 NE ARG A 15 48.048 1.148 10.587 1.00 0.00 N ATOM 233 CZ ARG A 15 48.841 0.873 11.669 1.00 0.00 C ATOM 234 NH1 ARG A 15 50.183 1.111 11.624 1.00 0.00 N ATOM 235 NH2 ARG A 15 48.274 0.344 12.790 1.00 0.00 N ATOM 0 H ARG A 15 51.583 1.776 5.488 1.00 0.00 H new ATOM 0 HA ARG A 15 51.401 -0.563 6.995 1.00 0.00 H new ATOM 0 HB2 ARG A 15 50.881 1.765 7.790 1.00 0.00 H new ATOM 0 HB3 ARG A 15 49.487 1.819 6.729 1.00 0.00 H new ATOM 0 HG2 ARG A 15 48.431 -0.034 8.043 1.00 0.00 H new ATOM 0 HG3 ARG A 15 49.818 -0.052 9.115 1.00 0.00 H new ATOM 0 HD2 ARG A 15 49.329 2.482 9.518 1.00 0.00 H new ATOM 0 HD3 ARG A 15 47.784 2.191 8.742 1.00 0.00 H new ATOM 0 HE ARG A 15 47.048 0.961 10.655 1.00 0.00 H new ATOM 0 HH11 ARG A 15 50.604 1.497 10.779 1.00 0.00 H new ATOM 0 HH12 ARG A 15 50.765 0.903 12.435 1.00 0.00 H new ATOM 0 HH21 ARG A 15 47.271 0.158 12.815 1.00 0.00 H new ATOM 0 HH22 ARG A 15 48.852 0.134 13.604 1.00 0.00 H new ATOM 249 N LYS A 16 48.970 -0.171 4.755 1.00 0.00 N ATOM 250 CA LYS A 16 47.796 -0.769 4.145 1.00 0.00 C ATOM 251 C LYS A 16 48.098 -2.103 3.479 1.00 0.00 C ATOM 252 O LYS A 16 47.374 -3.080 3.663 1.00 0.00 O ATOM 253 CB LYS A 16 47.182 0.211 3.111 1.00 0.00 C ATOM 254 CG LYS A 16 45.846 -0.236 2.489 1.00 0.00 C ATOM 255 CD LYS A 16 44.726 -0.262 3.546 1.00 0.00 C ATOM 256 CE LYS A 16 43.322 -0.575 3.028 1.00 0.00 C ATOM 257 NZ LYS A 16 42.846 0.488 2.124 1.00 0.00 N ATOM 0 H LYS A 16 49.228 0.724 4.340 1.00 0.00 H new ATOM 0 HA LYS A 16 47.081 -0.964 4.945 1.00 0.00 H new ATOM 0 HB2 LYS A 16 47.033 1.176 3.595 1.00 0.00 H new ATOM 0 HB3 LYS A 16 47.903 0.365 2.309 1.00 0.00 H new ATOM 0 HG2 LYS A 16 45.572 0.442 1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 16 45.959 -1.227 2.049 1.00 0.00 H new ATOM 0 HD2 LYS A 16 44.986 -1.002 4.303 1.00 0.00 H new ATOM 0 HD3 LYS A 16 44.700 0.708 4.043 1.00 0.00 H new ATOM 0 HE2 LYS A 16 43.329 -1.530 2.502 1.00 0.00 H new ATOM 0 HE3 LYS A 16 42.635 -0.679 3.868 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 41.860 0.297 1.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 42.900 1.406 2.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 43.442 0.512 1.272 1.00 0.00 H new ATOM 271 N VAL A 17 49.216 -2.176 2.718 1.00 0.00 N ATOM 272 CA VAL A 17 49.666 -3.382 2.038 1.00 0.00 C ATOM 273 C VAL A 17 50.131 -4.473 2.993 1.00 0.00 C ATOM 274 O VAL A 17 49.928 -5.654 2.734 1.00 0.00 O ATOM 275 CB VAL A 17 50.735 -3.100 0.976 1.00 0.00 C ATOM 276 CG1 VAL A 17 50.127 -2.158 -0.084 1.00 0.00 C ATOM 277 CG2 VAL A 17 52.024 -2.498 1.569 1.00 0.00 C ATOM 0 H VAL A 17 49.831 -1.376 2.566 1.00 0.00 H new ATOM 0 HA VAL A 17 48.781 -3.759 1.526 1.00 0.00 H new ATOM 0 HB VAL A 17 51.030 -4.047 0.524 1.00 0.00 H new ATOM 0 HG11 VAL A 17 50.872 -1.944 -0.851 1.00 0.00 H new ATOM 0 HG12 VAL A 17 49.262 -2.637 -0.543 1.00 0.00 H new ATOM 0 HG13 VAL A 17 49.817 -1.227 0.391 1.00 0.00 H new ATOM 0 HG21 VAL A 17 52.744 -2.320 0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 17 51.791 -1.555 2.064 1.00 0.00 H new ATOM 0 HG23 VAL A 17 52.450 -3.192 2.293 1.00 0.00 H new ATOM 287 N GLN A 18 50.762 -4.113 4.137 1.00 0.00 N ATOM 288 CA GLN A 18 51.097 -5.056 5.190 1.00 0.00 C ATOM 289 C GLN A 18 49.877 -5.624 5.906 1.00 0.00 C ATOM 290 O GLN A 18 49.813 -6.825 6.159 1.00 0.00 O ATOM 291 CB GLN A 18 52.060 -4.410 6.217 1.00 0.00 C ATOM 292 CG GLN A 18 53.457 -4.134 5.608 1.00 0.00 C ATOM 293 CD GLN A 18 54.400 -3.452 6.602 1.00 0.00 C ATOM 294 OE1 GLN A 18 55.469 -3.980 6.926 1.00 0.00 O ATOM 295 NE2 GLN A 18 54.007 -2.238 7.066 1.00 0.00 N ATOM 0 H GLN A 18 51.046 -3.155 4.340 1.00 0.00 H new ATOM 0 HA GLN A 18 51.591 -5.893 4.698 1.00 0.00 H new ATOM 0 HB2 GLN A 18 51.631 -3.475 6.578 1.00 0.00 H new ATOM 0 HB3 GLN A 18 52.164 -5.068 7.080 1.00 0.00 H new ATOM 0 HG2 GLN A 18 53.899 -5.074 5.278 1.00 0.00 H new ATOM 0 HG3 GLN A 18 53.348 -3.505 4.724 1.00 0.00 H new ATOM 0 HE21 GLN A 18 53.115 -1.843 6.769 1.00 0.00 H new ATOM 0 HE22 GLN A 18 54.604 -1.721 7.711 1.00 0.00 H new ATOM 304 N ILE A 19 48.870 -4.777 6.245 1.00 0.00 N ATOM 305 CA ILE A 19 47.608 -5.226 6.826 1.00 0.00 C ATOM 306 C ILE A 19 46.788 -6.068 5.851 1.00 0.00 C ATOM 307 O ILE A 19 46.308 -7.141 6.211 1.00 0.00 O ATOM 308 CB ILE A 19 46.778 -4.055 7.368 1.00 0.00 C ATOM 309 CG1 ILE A 19 47.503 -3.310 8.527 1.00 0.00 C ATOM 310 CG2 ILE A 19 45.371 -4.513 7.833 1.00 0.00 C ATOM 311 CD1 ILE A 19 47.804 -4.158 9.772 1.00 0.00 C ATOM 0 H ILE A 19 48.925 -3.767 6.117 1.00 0.00 H new ATOM 0 HA ILE A 19 47.871 -5.866 7.668 1.00 0.00 H new ATOM 0 HB ILE A 19 46.659 -3.358 6.538 1.00 0.00 H new ATOM 0 HG12 ILE A 19 48.442 -2.909 8.146 1.00 0.00 H new ATOM 0 HG13 ILE A 19 46.891 -2.459 8.827 1.00 0.00 H new ATOM 0 HG21 ILE A 19 44.815 -3.655 8.210 1.00 0.00 H new ATOM 0 HG22 ILE A 19 44.835 -4.952 6.992 1.00 0.00 H new ATOM 0 HG23 ILE A 19 45.473 -5.255 8.625 1.00 0.00 H new ATOM 0 HD11 ILE A 19 48.309 -3.544 10.517 1.00 0.00 H new ATOM 0 HD12 ILE A 19 46.871 -4.538 10.188 1.00 0.00 H new ATOM 0 HD13 ILE A 19 48.446 -4.995 9.496 1.00 0.00 H new ATOM 323 N ASN A 20 46.645 -5.627 4.576 1.00 0.00 N ATOM 324 CA ASN A 20 45.907 -6.364 3.561 1.00 0.00 C ATOM 325 C ASN A 20 46.823 -6.788 2.413 1.00 0.00 C ATOM 326 O ASN A 20 46.834 -6.121 1.372 1.00 0.00 O ATOM 327 CB ASN A 20 44.738 -5.525 2.965 1.00 0.00 C ATOM 328 CG ASN A 20 43.647 -5.280 4.007 1.00 0.00 C ATOM 329 OD1 ASN A 20 43.298 -6.164 4.791 1.00 0.00 O ATOM 330 ND2 ASN A 20 43.041 -4.065 3.988 1.00 0.00 N ATOM 0 H ASN A 20 47.043 -4.750 4.239 1.00 0.00 H new ATOM 0 HA ASN A 20 45.500 -7.243 4.060 1.00 0.00 H new ATOM 0 HB2 ASN A 20 45.120 -4.570 2.603 1.00 0.00 H new ATOM 0 HB3 ASN A 20 44.314 -6.045 2.106 1.00 0.00 H new ATOM 0 HD21 ASN A 20 42.277 -3.866 4.633 1.00 0.00 H new ATOM 0 HD22 ASN A 20 43.350 -3.351 3.328 1.00 0.00 H new ATOM 337 N PRO A 21 47.551 -7.920 2.502 1.00 0.00 N ATOM 338 CA PRO A 21 48.464 -8.403 1.459 1.00 0.00 C ATOM 339 C PRO A 21 47.734 -8.886 0.229 1.00 0.00 C ATOM 340 O PRO A 21 48.365 -9.155 -0.787 1.00 0.00 O ATOM 341 CB PRO A 21 49.224 -9.560 2.134 1.00 0.00 C ATOM 342 CG PRO A 21 48.249 -10.085 3.189 1.00 0.00 C ATOM 343 CD PRO A 21 47.579 -8.801 3.679 1.00 0.00 C ATOM 0 HA PRO A 21 49.119 -7.609 1.101 1.00 0.00 H new ATOM 0 HB2 PRO A 21 49.488 -10.336 1.415 1.00 0.00 H new ATOM 0 HB3 PRO A 21 50.153 -9.215 2.587 1.00 0.00 H new ATOM 0 HG2 PRO A 21 47.528 -10.784 2.765 1.00 0.00 H new ATOM 0 HG3 PRO A 21 48.764 -10.608 3.995 1.00 0.00 H new ATOM 0 HD2 PRO A 21 46.573 -8.997 4.051 1.00 0.00 H new ATOM 0 HD3 PRO A 21 48.139 -8.350 4.498 1.00 0.00 H new ATOM 351 N ARG A 22 46.410 -9.034 0.332 1.00 0.00 N ATOM 352 CA ARG A 22 45.480 -9.474 -0.704 1.00 0.00 C ATOM 353 C ARG A 22 45.377 -8.449 -1.808 1.00 0.00 C ATOM 354 O ARG A 22 44.980 -8.782 -2.936 1.00 0.00 O ATOM 355 CB ARG A 22 44.095 -9.745 -0.051 1.00 0.00 C ATOM 356 CG ARG A 22 44.039 -10.957 0.921 1.00 0.00 C ATOM 357 CD ARG A 22 42.643 -11.140 1.537 1.00 0.00 C ATOM 358 NE ARG A 22 42.656 -12.300 2.477 1.00 0.00 N ATOM 359 CZ ARG A 22 41.633 -12.690 3.231 1.00 0.00 C ATOM 360 NH1 ARG A 22 40.472 -12.099 3.234 1.00 0.00 N ATOM 361 NH2 ARG A 22 41.796 -13.715 4.007 1.00 0.00 N ATOM 0 H ARG A 22 45.928 -8.834 1.208 1.00 0.00 H new ATOM 0 HA ARG A 22 45.847 -10.394 -1.159 1.00 0.00 H new ATOM 0 HB2 ARG A 22 43.788 -8.851 0.492 1.00 0.00 H new ATOM 0 HB3 ARG A 22 43.364 -9.903 -0.844 1.00 0.00 H new ATOM 0 HG2 ARG A 22 44.320 -11.864 0.386 1.00 0.00 H new ATOM 0 HG3 ARG A 22 44.770 -10.817 1.717 1.00 0.00 H new ATOM 0 HD2 ARG A 22 42.347 -10.234 2.066 1.00 0.00 H new ATOM 0 HD3 ARG A 22 41.907 -11.305 0.750 1.00 0.00 H new ATOM 0 HE ARG A 22 43.520 -12.837 2.546 1.00 0.00 H new ATOM 0 HH11 ARG A 22 40.310 -11.290 2.635 1.00 0.00 H new ATOM 0 HH12 ARG A 22 39.725 -12.446 3.836 1.00 0.00 H new ATOM 0 HH21 ARG A 22 42.693 -14.201 4.029 1.00 0.00 H new ATOM 0 HH22 ARG A 22 41.028 -14.036 4.596 1.00 0.00 H new ATOM 375 N THR A 23 45.652 -7.161 -1.512 1.00 0.00 N ATOM 376 CA THR A 23 45.513 -6.049 -2.445 1.00 0.00 C ATOM 377 C THR A 23 46.645 -5.977 -3.462 1.00 0.00 C ATOM 378 O THR A 23 47.721 -6.545 -3.285 1.00 0.00 O ATOM 379 CB THR A 23 45.371 -4.689 -1.746 1.00 0.00 C ATOM 380 OG1 THR A 23 46.486 -4.348 -0.927 1.00 0.00 O ATOM 381 CG2 THR A 23 44.099 -4.670 -0.877 1.00 0.00 C ATOM 0 H THR A 23 45.984 -6.870 -0.592 1.00 0.00 H new ATOM 0 HA THR A 23 44.585 -6.261 -2.977 1.00 0.00 H new ATOM 0 HB THR A 23 45.313 -3.949 -2.544 1.00 0.00 H new ATOM 0 HG1 THR A 23 46.546 -4.976 -0.177 1.00 0.00 H new ATOM 0 HG21 THR A 23 44.008 -3.701 -0.386 1.00 0.00 H new ATOM 0 HG22 THR A 23 43.226 -4.841 -1.506 1.00 0.00 H new ATOM 0 HG23 THR A 23 44.162 -5.454 -0.123 1.00 0.00 H new ATOM 389 N THR A 24 46.412 -5.261 -4.587 1.00 0.00 N ATOM 390 CA THR A 24 47.375 -5.143 -5.677 1.00 0.00 C ATOM 391 C THR A 24 47.660 -3.676 -5.929 1.00 0.00 C ATOM 392 O THR A 24 46.972 -2.793 -5.417 1.00 0.00 O ATOM 393 CB THR A 24 46.945 -5.795 -6.999 1.00 0.00 C ATOM 394 OG1 THR A 24 45.790 -5.186 -7.571 1.00 0.00 O ATOM 395 CG2 THR A 24 46.636 -7.287 -6.778 1.00 0.00 C ATOM 0 H THR A 24 45.544 -4.752 -4.753 1.00 0.00 H new ATOM 0 HA THR A 24 48.260 -5.687 -5.347 1.00 0.00 H new ATOM 0 HB THR A 24 47.779 -5.661 -7.688 1.00 0.00 H new ATOM 0 HG1 THR A 24 45.563 -5.639 -8.410 1.00 0.00 H new ATOM 0 HG21 THR A 24 46.332 -7.739 -7.722 1.00 0.00 H new ATOM 0 HG22 THR A 24 47.527 -7.792 -6.404 1.00 0.00 H new ATOM 0 HG23 THR A 24 45.830 -7.388 -6.051 1.00 0.00 H new ATOM 403 N ALA A 25 48.682 -3.372 -6.766 1.00 0.00 N ATOM 404 CA ALA A 25 49.098 -2.024 -7.115 1.00 0.00 C ATOM 405 C ALA A 25 47.994 -1.190 -7.758 1.00 0.00 C ATOM 406 O ALA A 25 47.924 0.021 -7.563 1.00 0.00 O ATOM 407 CB ALA A 25 50.313 -2.076 -8.063 1.00 0.00 C ATOM 0 H ALA A 25 49.245 -4.091 -7.221 1.00 0.00 H new ATOM 0 HA ALA A 25 49.360 -1.535 -6.177 1.00 0.00 H new ATOM 0 HB1 ALA A 25 50.618 -1.061 -8.319 1.00 0.00 H new ATOM 0 HB2 ALA A 25 51.138 -2.589 -7.569 1.00 0.00 H new ATOM 0 HB3 ALA A 25 50.043 -2.614 -8.972 1.00 0.00 H new ATOM 413 N LYS A 26 47.068 -1.828 -8.509 1.00 0.00 N ATOM 414 CA LYS A 26 45.914 -1.180 -9.106 1.00 0.00 C ATOM 415 C LYS A 26 44.933 -0.590 -8.099 1.00 0.00 C ATOM 416 O LYS A 26 44.253 0.393 -8.395 1.00 0.00 O ATOM 417 CB LYS A 26 45.158 -2.131 -10.059 1.00 0.00 C ATOM 418 CG LYS A 26 45.976 -2.451 -11.319 1.00 0.00 C ATOM 419 CD LYS A 26 45.199 -3.311 -12.326 1.00 0.00 C ATOM 420 CE LYS A 26 45.964 -3.606 -13.619 1.00 0.00 C ATOM 421 NZ LYS A 26 46.225 -2.362 -14.369 1.00 0.00 N ATOM 0 H LYS A 26 47.117 -2.826 -8.712 1.00 0.00 H new ATOM 0 HA LYS A 26 46.332 -0.345 -9.668 1.00 0.00 H new ATOM 0 HB2 LYS A 26 44.922 -3.057 -9.535 1.00 0.00 H new ATOM 0 HB3 LYS A 26 44.210 -1.677 -10.348 1.00 0.00 H new ATOM 0 HG2 LYS A 26 46.277 -1.519 -11.799 1.00 0.00 H new ATOM 0 HG3 LYS A 26 46.890 -2.971 -11.032 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.932 -4.255 -11.851 1.00 0.00 H new ATOM 0 HD3 LYS A 26 44.266 -2.805 -12.576 1.00 0.00 H new ATOM 0 HE2 LYS A 26 46.907 -4.099 -13.384 1.00 0.00 H new ATOM 0 HE3 LYS A 26 45.389 -4.295 -14.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.622 -2.596 -15.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 45.335 -1.838 -14.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 46.902 -1.774 -13.842 1.00 0.00 H new ATOM 435 N ASP A 27 44.841 -1.145 -6.868 1.00 0.00 N ATOM 436 CA ASP A 27 44.090 -0.520 -5.789 1.00 0.00 C ATOM 437 C ASP A 27 44.706 0.821 -5.379 1.00 0.00 C ATOM 438 O ASP A 27 44.013 1.817 -5.178 1.00 0.00 O ATOM 439 CB ASP A 27 44.048 -1.448 -4.548 1.00 0.00 C ATOM 440 CG ASP A 27 43.241 -2.707 -4.836 1.00 0.00 C ATOM 441 OD1 ASP A 27 42.045 -2.581 -5.200 1.00 0.00 O ATOM 442 OD2 ASP A 27 43.827 -3.815 -4.685 1.00 0.00 O ATOM 0 H ASP A 27 45.284 -2.027 -6.611 1.00 0.00 H new ATOM 0 HA ASP A 27 43.080 -0.347 -6.160 1.00 0.00 H new ATOM 0 HB2 ASP A 27 45.063 -1.720 -4.259 1.00 0.00 H new ATOM 0 HB3 ASP A 27 43.608 -0.915 -3.705 1.00 0.00 H new ATOM 447 N LEU A 28 46.054 0.854 -5.266 1.00 0.00 N ATOM 448 CA LEU A 28 46.839 2.012 -4.899 1.00 0.00 C ATOM 449 C LEU A 28 46.793 3.115 -5.945 1.00 0.00 C ATOM 450 O LEU A 28 46.676 4.285 -5.583 1.00 0.00 O ATOM 451 CB LEU A 28 48.320 1.644 -4.589 1.00 0.00 C ATOM 452 CG LEU A 28 48.566 0.908 -3.242 1.00 0.00 C ATOM 453 CD1 LEU A 28 47.931 -0.486 -3.136 1.00 0.00 C ATOM 454 CD2 LEU A 28 50.072 0.772 -2.988 1.00 0.00 C ATOM 0 H LEU A 28 46.630 0.030 -5.439 1.00 0.00 H new ATOM 0 HA LEU A 28 46.376 2.394 -3.989 1.00 0.00 H new ATOM 0 HB2 LEU A 28 48.696 1.017 -5.398 1.00 0.00 H new ATOM 0 HB3 LEU A 28 48.911 2.560 -4.594 1.00 0.00 H new ATOM 0 HG LEU A 28 48.078 1.530 -2.491 1.00 0.00 H new ATOM 0 HD11 LEU A 28 48.159 -0.917 -2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 28 46.850 -0.403 -3.252 1.00 0.00 H new ATOM 0 HD13 LEU A 28 48.332 -1.129 -3.919 1.00 0.00 H new ATOM 0 HD21 LEU A 28 50.236 0.255 -2.042 1.00 0.00 H new ATOM 0 HD22 LEU A 28 50.527 0.201 -3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 28 50.524 1.763 -2.944 1.00 0.00 H new ATOM 466 N VAL A 29 46.868 2.796 -7.267 1.00 0.00 N ATOM 467 CA VAL A 29 46.928 3.828 -8.307 1.00 0.00 C ATOM 468 C VAL A 29 45.655 4.666 -8.351 1.00 0.00 C ATOM 469 O VAL A 29 45.721 5.886 -8.506 1.00 0.00 O ATOM 470 CB VAL A 29 47.239 3.315 -9.728 1.00 0.00 C ATOM 471 CG1 VAL A 29 48.579 2.555 -9.713 1.00 0.00 C ATOM 472 CG2 VAL A 29 46.121 2.472 -10.371 1.00 0.00 C ATOM 0 H VAL A 29 46.887 1.840 -7.621 1.00 0.00 H new ATOM 0 HA VAL A 29 47.777 4.441 -8.004 1.00 0.00 H new ATOM 0 HB VAL A 29 47.310 4.195 -10.367 1.00 0.00 H new ATOM 0 HG11 VAL A 29 48.802 2.191 -10.716 1.00 0.00 H new ATOM 0 HG12 VAL A 29 49.374 3.225 -9.385 1.00 0.00 H new ATOM 0 HG13 VAL A 29 48.511 1.710 -9.027 1.00 0.00 H new ATOM 0 HG21 VAL A 29 46.430 2.157 -11.367 1.00 0.00 H new ATOM 0 HG22 VAL A 29 45.928 1.593 -9.756 1.00 0.00 H new ATOM 0 HG23 VAL A 29 45.212 3.069 -10.445 1.00 0.00 H new ATOM 482 N LYS A 30 44.464 4.038 -8.156 1.00 0.00 N ATOM 483 CA LYS A 30 43.198 4.739 -8.043 1.00 0.00 C ATOM 484 C LYS A 30 43.164 5.649 -6.825 1.00 0.00 C ATOM 485 O LYS A 30 42.775 6.808 -6.926 1.00 0.00 O ATOM 486 CB LYS A 30 41.999 3.756 -7.975 1.00 0.00 C ATOM 487 CG LYS A 30 40.632 4.467 -7.936 1.00 0.00 C ATOM 488 CD LYS A 30 39.432 3.511 -7.872 1.00 0.00 C ATOM 489 CE LYS A 30 38.101 4.262 -7.956 1.00 0.00 C ATOM 490 NZ LYS A 30 36.982 3.334 -7.718 1.00 0.00 N ATOM 0 H LYS A 30 44.377 3.025 -8.075 1.00 0.00 H new ATOM 0 HA LYS A 30 43.107 5.347 -8.943 1.00 0.00 H new ATOM 0 HB2 LYS A 30 42.032 3.093 -8.839 1.00 0.00 H new ATOM 0 HB3 LYS A 30 42.101 3.130 -7.089 1.00 0.00 H new ATOM 0 HG2 LYS A 30 40.603 5.129 -7.070 1.00 0.00 H new ATOM 0 HG3 LYS A 30 40.536 5.096 -8.821 1.00 0.00 H new ATOM 0 HD2 LYS A 30 39.496 2.792 -8.689 1.00 0.00 H new ATOM 0 HD3 LYS A 30 39.470 2.942 -6.943 1.00 0.00 H new ATOM 0 HE2 LYS A 30 38.081 5.066 -7.220 1.00 0.00 H new ATOM 0 HE3 LYS A 30 37.997 4.726 -8.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 36.082 3.853 -7.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 36.996 2.582 -8.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 37.077 2.911 -6.772 1.00 0.00 H new ATOM 504 N MET A 31 43.631 5.156 -5.654 1.00 0.00 N ATOM 505 CA MET A 31 43.693 5.891 -4.400 1.00 0.00 C ATOM 506 C MET A 31 44.574 7.132 -4.456 1.00 0.00 C ATOM 507 O MET A 31 44.171 8.223 -4.046 1.00 0.00 O ATOM 508 CB MET A 31 44.174 4.900 -3.305 1.00 0.00 C ATOM 509 CG MET A 31 44.348 5.464 -1.879 1.00 0.00 C ATOM 510 SD MET A 31 46.006 6.126 -1.492 1.00 0.00 S ATOM 511 CE MET A 31 46.935 4.562 -1.498 1.00 0.00 C ATOM 0 H MET A 31 43.983 4.202 -5.569 1.00 0.00 H new ATOM 0 HA MET A 31 42.699 6.277 -4.172 1.00 0.00 H new ATOM 0 HB2 MET A 31 43.463 4.075 -3.259 1.00 0.00 H new ATOM 0 HB3 MET A 31 45.129 4.481 -3.623 1.00 0.00 H new ATOM 0 HG2 MET A 31 43.615 6.257 -1.729 1.00 0.00 H new ATOM 0 HG3 MET A 31 44.115 4.675 -1.164 1.00 0.00 H new ATOM 0 HE1 MET A 31 47.851 4.680 -0.919 1.00 0.00 H new ATOM 0 HE2 MET A 31 46.325 3.775 -1.055 1.00 0.00 H new ATOM 0 HE3 MET A 31 47.187 4.292 -2.524 1.00 0.00 H new ATOM 521 N LEU A 32 45.786 6.999 -5.027 1.00 0.00 N ATOM 522 CA LEU A 32 46.724 8.086 -5.243 1.00 0.00 C ATOM 523 C LEU A 32 46.212 9.116 -6.247 1.00 0.00 C ATOM 524 O LEU A 32 46.308 10.321 -6.013 1.00 0.00 O ATOM 525 CB LEU A 32 48.077 7.464 -5.659 1.00 0.00 C ATOM 526 CG LEU A 32 48.750 6.702 -4.488 1.00 0.00 C ATOM 527 CD1 LEU A 32 49.732 5.642 -5.002 1.00 0.00 C ATOM 528 CD2 LEU A 32 49.469 7.631 -3.501 1.00 0.00 C ATOM 0 H LEU A 32 46.138 6.100 -5.356 1.00 0.00 H new ATOM 0 HA LEU A 32 46.850 8.651 -4.320 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.921 6.781 -6.494 1.00 0.00 H new ATOM 0 HB3 LEU A 32 48.745 8.250 -6.011 1.00 0.00 H new ATOM 0 HG LEU A 32 47.938 6.214 -3.950 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.186 5.126 -4.156 1.00 0.00 H new ATOM 0 HD12 LEU A 32 49.198 4.922 -5.622 1.00 0.00 H new ATOM 0 HD13 LEU A 32 50.510 6.124 -5.594 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.919 7.038 -2.705 1.00 0.00 H new ATOM 0 HD22 LEU A 32 50.247 8.186 -4.025 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.752 8.330 -3.071 1.00 0.00 H new ATOM 540 N GLU A 33 45.603 8.671 -7.376 1.00 0.00 N ATOM 541 CA GLU A 33 44.934 9.557 -8.318 1.00 0.00 C ATOM 542 C GLU A 33 43.709 10.268 -7.740 1.00 0.00 C ATOM 543 O GLU A 33 43.557 11.476 -7.912 1.00 0.00 O ATOM 544 CB GLU A 33 44.527 8.774 -9.597 1.00 0.00 C ATOM 545 CG GLU A 33 43.867 9.644 -10.700 1.00 0.00 C ATOM 546 CD GLU A 33 43.539 8.839 -11.956 1.00 0.00 C ATOM 547 OE1 GLU A 33 44.496 8.344 -12.606 1.00 0.00 O ATOM 548 OE2 GLU A 33 42.328 8.722 -12.279 1.00 0.00 O ATOM 0 H GLU A 33 45.571 7.687 -7.643 1.00 0.00 H new ATOM 0 HA GLU A 33 45.658 10.335 -8.560 1.00 0.00 H new ATOM 0 HB2 GLU A 33 45.414 8.294 -10.012 1.00 0.00 H new ATOM 0 HB3 GLU A 33 43.836 7.979 -9.317 1.00 0.00 H new ATOM 0 HG2 GLU A 33 42.953 10.091 -10.309 1.00 0.00 H new ATOM 0 HG3 GLU A 33 44.536 10.464 -10.961 1.00 0.00 H new ATOM 555 N GLU A 34 42.822 9.545 -7.010 1.00 0.00 N ATOM 556 CA GLU A 34 41.601 10.061 -6.399 1.00 0.00 C ATOM 557 C GLU A 34 41.873 11.124 -5.347 1.00 0.00 C ATOM 558 O GLU A 34 41.188 12.142 -5.281 1.00 0.00 O ATOM 559 CB GLU A 34 40.781 8.903 -5.764 1.00 0.00 C ATOM 560 CG GLU A 34 39.415 9.311 -5.151 1.00 0.00 C ATOM 561 CD GLU A 34 38.647 8.139 -4.532 1.00 0.00 C ATOM 562 OE1 GLU A 34 37.503 8.391 -4.069 1.00 0.00 O ATOM 563 OE2 GLU A 34 39.184 7.001 -4.506 1.00 0.00 O ATOM 0 H GLU A 34 42.956 8.550 -6.832 1.00 0.00 H new ATOM 0 HA GLU A 34 41.028 10.529 -7.199 1.00 0.00 H new ATOM 0 HB2 GLU A 34 40.605 8.144 -6.527 1.00 0.00 H new ATOM 0 HB3 GLU A 34 41.385 8.438 -4.985 1.00 0.00 H new ATOM 0 HG2 GLU A 34 39.581 10.070 -4.387 1.00 0.00 H new ATOM 0 HG3 GLU A 34 38.800 9.769 -5.926 1.00 0.00 H new ATOM 570 N THR A 35 42.902 10.907 -4.499 1.00 0.00 N ATOM 571 CA THR A 35 43.342 11.868 -3.491 1.00 0.00 C ATOM 572 C THR A 35 44.168 13.011 -4.058 1.00 0.00 C ATOM 573 O THR A 35 44.382 14.007 -3.373 1.00 0.00 O ATOM 574 CB THR A 35 44.095 11.227 -2.328 1.00 0.00 C ATOM 575 OG1 THR A 35 45.235 10.489 -2.753 1.00 0.00 O ATOM 576 CG2 THR A 35 43.166 10.288 -1.536 1.00 0.00 C ATOM 0 H THR A 35 43.450 10.047 -4.504 1.00 0.00 H new ATOM 0 HA THR A 35 42.409 12.281 -3.109 1.00 0.00 H new ATOM 0 HB THR A 35 44.437 12.047 -1.696 1.00 0.00 H new ATOM 0 HG1 THR A 35 44.944 9.676 -3.216 1.00 0.00 H new ATOM 0 HG21 THR A 35 43.719 9.840 -0.711 1.00 0.00 H new ATOM 0 HG22 THR A 35 42.324 10.857 -1.142 1.00 0.00 H new ATOM 0 HG23 THR A 35 42.796 9.502 -2.194 1.00 0.00 H new ATOM 584 N GLY A 36 44.621 12.914 -5.330 1.00 0.00 N ATOM 585 CA GLY A 36 45.290 14.004 -6.027 1.00 0.00 C ATOM 586 C GLY A 36 46.732 14.204 -5.658 1.00 0.00 C ATOM 587 O GLY A 36 47.207 15.337 -5.620 1.00 0.00 O ATOM 0 H GLY A 36 44.525 12.068 -5.892 1.00 0.00 H new ATOM 0 HA2 GLY A 36 45.227 13.822 -7.100 1.00 0.00 H new ATOM 0 HA3 GLY A 36 44.748 14.929 -5.828 1.00 0.00 H new ATOM 591 N THR A 37 47.479 13.113 -5.384 1.00 0.00 N ATOM 592 CA THR A 37 48.874 13.212 -4.962 1.00 0.00 C ATOM 593 C THR A 37 49.777 12.707 -6.075 1.00 0.00 C ATOM 594 O THR A 37 49.433 11.798 -6.830 1.00 0.00 O ATOM 595 CB THR A 37 49.158 12.478 -3.645 1.00 0.00 C ATOM 596 OG1 THR A 37 50.497 12.688 -3.206 1.00 0.00 O ATOM 597 CG2 THR A 37 48.897 10.967 -3.758 1.00 0.00 C ATOM 0 H THR A 37 47.130 12.157 -5.451 1.00 0.00 H new ATOM 0 HA THR A 37 49.084 14.264 -4.767 1.00 0.00 H new ATOM 0 HB THR A 37 48.470 12.898 -2.911 1.00 0.00 H new ATOM 0 HG1 THR A 37 50.644 12.208 -2.364 1.00 0.00 H new ATOM 0 HG21 THR A 37 49.111 10.488 -2.802 1.00 0.00 H new ATOM 0 HG22 THR A 37 47.854 10.797 -4.023 1.00 0.00 H new ATOM 0 HG23 THR A 37 49.541 10.543 -4.529 1.00 0.00 H new ATOM 605 N LYS A 38 50.976 13.317 -6.225 1.00 0.00 N ATOM 606 CA LYS A 38 51.930 12.939 -7.248 1.00 0.00 C ATOM 607 C LYS A 38 52.953 12.000 -6.632 1.00 0.00 C ATOM 608 O LYS A 38 53.868 12.422 -5.926 1.00 0.00 O ATOM 609 CB LYS A 38 52.622 14.197 -7.832 1.00 0.00 C ATOM 610 CG LYS A 38 53.603 13.920 -8.987 1.00 0.00 C ATOM 611 CD LYS A 38 54.314 15.171 -9.554 1.00 0.00 C ATOM 612 CE LYS A 38 53.455 16.131 -10.390 1.00 0.00 C ATOM 613 NZ LYS A 38 52.700 17.071 -9.538 1.00 0.00 N ATOM 0 H LYS A 38 51.292 14.083 -5.631 1.00 0.00 H new ATOM 0 HA LYS A 38 51.416 12.433 -8.066 1.00 0.00 H new ATOM 0 HB2 LYS A 38 51.854 14.886 -8.184 1.00 0.00 H new ATOM 0 HB3 LYS A 38 53.161 14.703 -7.031 1.00 0.00 H new ATOM 0 HG2 LYS A 38 54.360 13.216 -8.640 1.00 0.00 H new ATOM 0 HG3 LYS A 38 53.060 13.431 -9.796 1.00 0.00 H new ATOM 0 HD2 LYS A 38 54.736 15.731 -8.719 1.00 0.00 H new ATOM 0 HD3 LYS A 38 55.150 14.838 -10.169 1.00 0.00 H new ATOM 0 HE2 LYS A 38 54.094 16.691 -11.072 1.00 0.00 H new ATOM 0 HE3 LYS A 38 52.760 15.557 -11.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 51.694 17.045 -9.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 52.806 16.797 -8.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 53.068 18.034 -9.673 1.00 0.00 H new ATOM 627 N VAL A 39 52.805 10.683 -6.888 1.00 0.00 N ATOM 628 CA VAL A 39 53.659 9.647 -6.333 1.00 0.00 C ATOM 629 C VAL A 39 54.103 8.754 -7.478 1.00 0.00 C ATOM 630 O VAL A 39 53.292 8.367 -8.317 1.00 0.00 O ATOM 631 CB VAL A 39 52.967 8.838 -5.232 1.00 0.00 C ATOM 632 CG1 VAL A 39 53.886 7.721 -4.703 1.00 0.00 C ATOM 633 CG2 VAL A 39 52.597 9.780 -4.066 1.00 0.00 C ATOM 0 H VAL A 39 52.073 10.318 -7.498 1.00 0.00 H new ATOM 0 HA VAL A 39 54.520 10.112 -5.852 1.00 0.00 H new ATOM 0 HB VAL A 39 52.071 8.381 -5.652 1.00 0.00 H new ATOM 0 HG11 VAL A 39 53.369 7.163 -3.922 1.00 0.00 H new ATOM 0 HG12 VAL A 39 54.146 7.047 -5.519 1.00 0.00 H new ATOM 0 HG13 VAL A 39 54.795 8.161 -4.293 1.00 0.00 H new ATOM 0 HG21 VAL A 39 52.104 9.209 -3.279 1.00 0.00 H new ATOM 0 HG22 VAL A 39 53.502 10.239 -3.668 1.00 0.00 H new ATOM 0 HG23 VAL A 39 51.924 10.558 -4.426 1.00 0.00 H new ATOM 643 N SER A 40 55.417 8.423 -7.571 1.00 0.00 N ATOM 644 CA SER A 40 55.928 7.510 -8.590 1.00 0.00 C ATOM 645 C SER A 40 55.468 6.073 -8.357 1.00 0.00 C ATOM 646 O SER A 40 55.643 5.504 -7.279 1.00 0.00 O ATOM 647 CB SER A 40 57.483 7.536 -8.672 1.00 0.00 C ATOM 648 OG SER A 40 57.999 6.659 -9.676 1.00 0.00 O ATOM 0 H SER A 40 56.134 8.785 -6.942 1.00 0.00 H new ATOM 0 HA SER A 40 55.517 7.865 -9.535 1.00 0.00 H new ATOM 0 HB2 SER A 40 57.814 8.553 -8.879 1.00 0.00 H new ATOM 0 HB3 SER A 40 57.898 7.257 -7.704 1.00 0.00 H new ATOM 0 HG SER A 40 58.977 6.714 -9.687 1.00 0.00 H new ATOM 654 N ILE A 41 54.897 5.444 -9.411 1.00 0.00 N ATOM 655 CA ILE A 41 54.356 4.091 -9.407 1.00 0.00 C ATOM 656 C ILE A 41 55.440 3.053 -9.168 1.00 0.00 C ATOM 657 O ILE A 41 55.252 2.096 -8.416 1.00 0.00 O ATOM 658 CB ILE A 41 53.566 3.802 -10.684 1.00 0.00 C ATOM 659 CG1 ILE A 41 52.368 4.780 -10.836 1.00 0.00 C ATOM 660 CG2 ILE A 41 53.066 2.337 -10.727 1.00 0.00 C ATOM 661 CD1 ILE A 41 51.405 4.813 -9.641 1.00 0.00 C ATOM 0 H ILE A 41 54.803 5.897 -10.320 1.00 0.00 H new ATOM 0 HA ILE A 41 53.659 4.022 -8.572 1.00 0.00 H new ATOM 0 HB ILE A 41 54.247 3.953 -11.521 1.00 0.00 H new ATOM 0 HG12 ILE A 41 52.757 5.785 -10.999 1.00 0.00 H new ATOM 0 HG13 ILE A 41 51.806 4.507 -11.729 1.00 0.00 H new ATOM 0 HG21 ILE A 41 52.509 2.170 -11.649 1.00 0.00 H new ATOM 0 HG22 ILE A 41 53.920 1.660 -10.691 1.00 0.00 H new ATOM 0 HG23 ILE A 41 52.417 2.149 -9.872 1.00 0.00 H new ATOM 0 HD11 ILE A 41 50.603 5.524 -9.840 1.00 0.00 H new ATOM 0 HD12 ILE A 41 50.981 3.821 -9.488 1.00 0.00 H new ATOM 0 HD13 ILE A 41 51.946 5.118 -8.746 1.00 0.00 H new ATOM 673 N SER A 42 56.627 3.233 -9.797 1.00 0.00 N ATOM 674 CA SER A 42 57.777 2.342 -9.664 1.00 0.00 C ATOM 675 C SER A 42 58.263 2.270 -8.218 1.00 0.00 C ATOM 676 O SER A 42 58.511 1.188 -7.688 1.00 0.00 O ATOM 677 CB SER A 42 58.932 2.802 -10.601 1.00 0.00 C ATOM 678 OG SER A 42 60.067 1.938 -10.538 1.00 0.00 O ATOM 0 H SER A 42 56.802 4.021 -10.420 1.00 0.00 H new ATOM 0 HA SER A 42 57.459 1.342 -9.960 1.00 0.00 H new ATOM 0 HB2 SER A 42 58.568 2.843 -11.628 1.00 0.00 H new ATOM 0 HB3 SER A 42 59.234 3.813 -10.329 1.00 0.00 H new ATOM 0 HG SER A 42 60.763 2.268 -11.144 1.00 0.00 H new ATOM 684 N THR A 43 58.334 3.433 -7.523 1.00 0.00 N ATOM 685 CA THR A 43 58.677 3.530 -6.104 1.00 0.00 C ATOM 686 C THR A 43 57.660 2.800 -5.241 1.00 0.00 C ATOM 687 O THR A 43 58.028 2.033 -4.357 1.00 0.00 O ATOM 688 CB THR A 43 58.785 4.972 -5.620 1.00 0.00 C ATOM 689 OG1 THR A 43 59.763 5.677 -6.368 1.00 0.00 O ATOM 690 CG2 THR A 43 59.193 5.072 -4.137 1.00 0.00 C ATOM 0 H THR A 43 58.149 4.340 -7.952 1.00 0.00 H new ATOM 0 HA THR A 43 59.656 3.061 -6.004 1.00 0.00 H new ATOM 0 HB THR A 43 57.793 5.403 -5.752 1.00 0.00 H new ATOM 0 HG1 THR A 43 59.818 6.601 -6.046 1.00 0.00 H new ATOM 0 HG21 THR A 43 59.255 6.121 -3.847 1.00 0.00 H new ATOM 0 HG22 THR A 43 58.449 4.568 -3.520 1.00 0.00 H new ATOM 0 HG23 THR A 43 60.164 4.598 -3.994 1.00 0.00 H new ATOM 698 N VAL A 44 56.345 2.979 -5.517 1.00 0.00 N ATOM 699 CA VAL A 44 55.259 2.292 -4.825 1.00 0.00 C ATOM 700 C VAL A 44 55.315 0.784 -4.994 1.00 0.00 C ATOM 701 O VAL A 44 55.213 0.044 -4.017 1.00 0.00 O ATOM 702 CB VAL A 44 53.901 2.834 -5.273 1.00 0.00 C ATOM 703 CG1 VAL A 44 52.725 1.970 -4.778 1.00 0.00 C ATOM 704 CG2 VAL A 44 53.762 4.265 -4.723 1.00 0.00 C ATOM 0 H VAL A 44 56.018 3.618 -6.241 1.00 0.00 H new ATOM 0 HA VAL A 44 55.389 2.495 -3.762 1.00 0.00 H new ATOM 0 HB VAL A 44 53.862 2.818 -6.362 1.00 0.00 H new ATOM 0 HG11 VAL A 44 51.786 2.401 -5.125 1.00 0.00 H new ATOM 0 HG12 VAL A 44 52.827 0.958 -5.170 1.00 0.00 H new ATOM 0 HG13 VAL A 44 52.730 1.939 -3.688 1.00 0.00 H new ATOM 0 HG21 VAL A 44 52.801 4.680 -5.027 1.00 0.00 H new ATOM 0 HG22 VAL A 44 53.821 4.244 -3.635 1.00 0.00 H new ATOM 0 HG23 VAL A 44 54.566 4.886 -5.118 1.00 0.00 H new ATOM 714 N LYS A 45 55.537 0.289 -6.231 1.00 0.00 N ATOM 715 CA LYS A 45 55.693 -1.126 -6.517 1.00 0.00 C ATOM 716 C LYS A 45 56.899 -1.740 -5.815 1.00 0.00 C ATOM 717 O LYS A 45 56.805 -2.826 -5.244 1.00 0.00 O ATOM 718 CB LYS A 45 55.737 -1.351 -8.050 1.00 0.00 C ATOM 719 CG LYS A 45 55.840 -2.826 -8.479 1.00 0.00 C ATOM 720 CD LYS A 45 55.646 -3.025 -9.994 1.00 0.00 C ATOM 721 CE LYS A 45 54.173 -3.056 -10.416 1.00 0.00 C ATOM 722 NZ LYS A 45 54.077 -3.258 -11.876 1.00 0.00 N ATOM 0 H LYS A 45 55.611 0.880 -7.059 1.00 0.00 H new ATOM 0 HA LYS A 45 54.825 -1.646 -6.113 1.00 0.00 H new ATOM 0 HB2 LYS A 45 54.840 -0.919 -8.493 1.00 0.00 H new ATOM 0 HB3 LYS A 45 56.588 -0.807 -8.459 1.00 0.00 H new ATOM 0 HG2 LYS A 45 56.815 -3.216 -8.188 1.00 0.00 H new ATOM 0 HG3 LYS A 45 55.091 -3.408 -7.942 1.00 0.00 H new ATOM 0 HD2 LYS A 45 56.153 -2.221 -10.527 1.00 0.00 H new ATOM 0 HD3 LYS A 45 56.123 -3.958 -10.295 1.00 0.00 H new ATOM 0 HE2 LYS A 45 53.652 -3.858 -9.893 1.00 0.00 H new ATOM 0 HE3 LYS A 45 53.685 -2.123 -10.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 53.076 -3.278 -12.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 54.559 -2.478 -12.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 54.528 -4.160 -12.132 1.00 0.00 H new ATOM 736 N ARG A 46 58.054 -1.028 -5.788 1.00 0.00 N ATOM 737 CA ARG A 46 59.270 -1.455 -5.111 1.00 0.00 C ATOM 738 C ARG A 46 59.078 -1.653 -3.606 1.00 0.00 C ATOM 739 O ARG A 46 59.597 -2.612 -3.038 1.00 0.00 O ATOM 740 CB ARG A 46 60.432 -0.459 -5.359 1.00 0.00 C ATOM 741 CG ARG A 46 61.788 -0.922 -4.790 1.00 0.00 C ATOM 742 CD ARG A 46 62.925 0.070 -5.076 1.00 0.00 C ATOM 743 NE ARG A 46 64.246 -0.585 -4.770 1.00 0.00 N ATOM 744 CZ ARG A 46 64.771 -0.681 -3.511 1.00 0.00 C ATOM 745 NH1 ARG A 46 65.973 -1.303 -3.341 1.00 0.00 N ATOM 746 NH2 ARG A 46 64.104 -0.170 -2.438 1.00 0.00 N ATOM 0 H ARG A 46 58.151 -0.124 -6.251 1.00 0.00 H new ATOM 0 HA ARG A 46 59.524 -2.424 -5.542 1.00 0.00 H new ATOM 0 HB2 ARG A 46 60.536 -0.298 -6.432 1.00 0.00 H new ATOM 0 HB3 ARG A 46 60.173 0.503 -4.916 1.00 0.00 H new ATOM 0 HG2 ARG A 46 61.696 -1.061 -3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 46 62.043 -1.892 -5.216 1.00 0.00 H new ATOM 0 HD2 ARG A 46 62.895 0.384 -6.119 1.00 0.00 H new ATOM 0 HD3 ARG A 46 62.802 0.967 -4.469 1.00 0.00 H new ATOM 0 HE ARG A 46 64.779 -0.979 -5.545 1.00 0.00 H new ATOM 0 HH11 ARG A 46 66.466 -1.688 -4.146 1.00 0.00 H new ATOM 0 HH12 ARG A 46 66.378 -1.383 -2.408 1.00 0.00 H new ATOM 0 HH21 ARG A 46 63.203 0.290 -2.569 1.00 0.00 H new ATOM 0 HH22 ARG A 46 64.506 -0.248 -1.504 1.00 0.00 H new ATOM 760 N VAL A 47 58.299 -0.776 -2.922 1.00 0.00 N ATOM 761 CA VAL A 47 58.047 -0.841 -1.481 1.00 0.00 C ATOM 762 C VAL A 47 57.383 -2.150 -1.049 1.00 0.00 C ATOM 763 O VAL A 47 57.799 -2.751 -0.054 1.00 0.00 O ATOM 764 CB VAL A 47 57.236 0.363 -0.986 1.00 0.00 C ATOM 765 CG1 VAL A 47 56.748 0.198 0.474 1.00 0.00 C ATOM 766 CG2 VAL A 47 58.122 1.623 -1.064 1.00 0.00 C ATOM 0 H VAL A 47 57.826 0.005 -3.376 1.00 0.00 H new ATOM 0 HA VAL A 47 59.029 -0.809 -1.010 1.00 0.00 H new ATOM 0 HB VAL A 47 56.355 0.446 -1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 47 56.180 1.080 0.770 1.00 0.00 H new ATOM 0 HG12 VAL A 47 56.112 -0.684 0.548 1.00 0.00 H new ATOM 0 HG13 VAL A 47 57.608 0.082 1.134 1.00 0.00 H new ATOM 0 HG21 VAL A 47 57.557 2.487 -0.715 1.00 0.00 H new ATOM 0 HG22 VAL A 47 59.003 1.488 -0.437 1.00 0.00 H new ATOM 0 HG23 VAL A 47 58.433 1.786 -2.096 1.00 0.00 H new ATOM 776 N LEU A 48 56.365 -2.658 -1.794 1.00 0.00 N ATOM 777 CA LEU A 48 55.740 -3.944 -1.495 1.00 0.00 C ATOM 778 C LEU A 48 56.723 -5.103 -1.603 1.00 0.00 C ATOM 779 O LEU A 48 56.785 -5.958 -0.721 1.00 0.00 O ATOM 780 CB LEU A 48 54.535 -4.292 -2.420 1.00 0.00 C ATOM 781 CG LEU A 48 53.217 -3.521 -2.167 1.00 0.00 C ATOM 782 CD1 LEU A 48 53.258 -2.044 -2.588 1.00 0.00 C ATOM 783 CD2 LEU A 48 52.057 -4.248 -2.869 1.00 0.00 C ATOM 0 H LEU A 48 55.970 -2.183 -2.605 1.00 0.00 H new ATOM 0 HA LEU A 48 55.387 -3.822 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 48 54.838 -4.118 -3.453 1.00 0.00 H new ATOM 0 HB3 LEU A 48 54.329 -5.358 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 48 53.067 -3.510 -1.087 1.00 0.00 H new ATOM 0 HD11 LEU A 48 52.295 -1.578 -2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 48 54.041 -1.529 -2.031 1.00 0.00 H new ATOM 0 HD13 LEU A 48 53.467 -1.976 -3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 48 51.128 -3.706 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 48 52.252 -4.294 -3.940 1.00 0.00 H new ATOM 0 HD23 LEU A 48 51.969 -5.260 -2.473 1.00 0.00 H new ATOM 795 N TYR A 49 57.566 -5.128 -2.662 1.00 0.00 N ATOM 796 CA TYR A 49 58.649 -6.089 -2.773 1.00 0.00 C ATOM 797 C TYR A 49 59.698 -5.948 -1.689 1.00 0.00 C ATOM 798 O TYR A 49 60.131 -6.959 -1.141 1.00 0.00 O ATOM 799 CB TYR A 49 59.349 -6.050 -4.161 1.00 0.00 C ATOM 800 CG TYR A 49 58.523 -6.790 -5.180 1.00 0.00 C ATOM 801 CD1 TYR A 49 57.546 -6.157 -5.968 1.00 0.00 C ATOM 802 CD2 TYR A 49 58.720 -8.174 -5.324 1.00 0.00 C ATOM 803 CE1 TYR A 49 56.782 -6.897 -6.886 1.00 0.00 C ATOM 804 CE2 TYR A 49 57.961 -8.914 -6.238 1.00 0.00 C ATOM 805 CZ TYR A 49 56.992 -8.277 -7.020 1.00 0.00 C ATOM 806 OH TYR A 49 56.229 -9.031 -7.936 1.00 0.00 O ATOM 0 H TYR A 49 57.502 -4.482 -3.448 1.00 0.00 H new ATOM 0 HA TYR A 49 58.158 -7.054 -2.648 1.00 0.00 H new ATOM 0 HB2 TYR A 49 59.489 -5.016 -4.477 1.00 0.00 H new ATOM 0 HB3 TYR A 49 60.340 -6.499 -4.090 1.00 0.00 H new ATOM 0 HD1 TYR A 49 57.382 -5.094 -5.867 1.00 0.00 H new ATOM 0 HD2 TYR A 49 59.466 -8.672 -4.722 1.00 0.00 H new ATOM 0 HE1 TYR A 49 56.034 -6.403 -7.488 1.00 0.00 H new ATOM 0 HE2 TYR A 49 58.124 -9.977 -6.339 1.00 0.00 H new ATOM 0 HH TYR A 49 56.507 -9.970 -7.899 1.00 0.00 H new ATOM 816 N ARG A 50 60.121 -4.713 -1.326 1.00 0.00 N ATOM 817 CA ARG A 50 61.133 -4.498 -0.305 1.00 0.00 C ATOM 818 C ARG A 50 60.696 -5.008 1.067 1.00 0.00 C ATOM 819 O ARG A 50 61.443 -5.740 1.708 1.00 0.00 O ATOM 820 CB ARG A 50 61.506 -2.997 -0.182 1.00 0.00 C ATOM 821 CG ARG A 50 62.728 -2.737 0.722 1.00 0.00 C ATOM 822 CD ARG A 50 63.032 -1.247 0.934 1.00 0.00 C ATOM 823 NE ARG A 50 62.312 -0.798 2.167 1.00 0.00 N ATOM 824 CZ ARG A 50 62.405 0.477 2.650 1.00 0.00 C ATOM 825 NH1 ARG A 50 61.810 0.778 3.839 1.00 0.00 N ATOM 826 NH2 ARG A 50 63.094 1.426 1.960 1.00 0.00 N ATOM 0 H ARG A 50 59.762 -3.853 -1.740 1.00 0.00 H new ATOM 0 HA ARG A 50 62.004 -5.068 -0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 50 61.709 -2.599 -1.176 1.00 0.00 H new ATOM 0 HB3 ARG A 50 60.650 -2.449 0.212 1.00 0.00 H new ATOM 0 HG2 ARG A 50 62.558 -3.206 1.691 1.00 0.00 H new ATOM 0 HG3 ARG A 50 63.602 -3.219 0.284 1.00 0.00 H new ATOM 0 HD2 ARG A 50 64.105 -1.089 1.041 1.00 0.00 H new ATOM 0 HD3 ARG A 50 62.708 -0.666 0.071 1.00 0.00 H new ATOM 0 HE ARG A 50 61.729 -1.470 2.666 1.00 0.00 H new ATOM 0 HH11 ARG A 50 61.305 0.056 4.354 1.00 0.00 H new ATOM 0 HH12 ARG A 50 61.870 1.725 4.214 1.00 0.00 H new ATOM 0 HH21 ARG A 50 63.545 1.188 1.077 1.00 0.00 H new ATOM 0 HH22 ARG A 50 63.160 2.376 2.326 1.00 0.00 H new ATOM 840 N HIS A 51 59.449 -4.709 1.517 1.00 0.00 N ATOM 841 CA HIS A 51 58.871 -5.310 2.719 1.00 0.00 C ATOM 842 C HIS A 51 58.610 -6.803 2.662 1.00 0.00 C ATOM 843 O HIS A 51 58.798 -7.491 3.660 1.00 0.00 O ATOM 844 CB HIS A 51 57.595 -4.576 3.215 1.00 0.00 C ATOM 845 CG HIS A 51 57.930 -3.306 3.961 1.00 0.00 C ATOM 846 ND1 HIS A 51 57.631 -3.132 5.297 1.00 0.00 N ATOM 847 CD2 HIS A 51 58.698 -2.236 3.619 1.00 0.00 C ATOM 848 CE1 HIS A 51 58.223 -1.977 5.690 1.00 0.00 C ATOM 849 NE2 HIS A 51 58.881 -1.397 4.706 1.00 0.00 N ATOM 0 H HIS A 51 58.830 -4.047 1.050 1.00 0.00 H new ATOM 0 HA HIS A 51 59.674 -5.174 3.444 1.00 0.00 H new ATOM 0 HB2 HIS A 51 56.958 -4.339 2.363 1.00 0.00 H new ATOM 0 HB3 HIS A 51 57.024 -5.239 3.865 1.00 0.00 H new ATOM 0 HD1 HIS A 51 57.071 -3.755 5.879 1.00 0.00 H new ATOM 0 HD2 HIS A 51 59.109 -2.064 2.635 1.00 0.00 H new ATOM 0 HE1 HIS A 51 58.162 -1.579 6.692 1.00 0.00 H new ATOM 857 N ASN A 52 58.164 -7.373 1.516 1.00 0.00 N ATOM 858 CA ASN A 52 58.087 -8.825 1.387 1.00 0.00 C ATOM 859 C ASN A 52 59.459 -9.504 1.459 1.00 0.00 C ATOM 860 O ASN A 52 59.611 -10.534 2.113 1.00 0.00 O ATOM 861 CB ASN A 52 57.400 -9.248 0.057 1.00 0.00 C ATOM 862 CG ASN A 52 55.895 -8.965 0.097 1.00 0.00 C ATOM 863 OD1 ASN A 52 55.277 -8.820 1.153 1.00 0.00 O ATOM 864 ND2 ASN A 52 55.269 -8.921 -1.111 1.00 0.00 N ATOM 0 H ASN A 52 57.861 -6.853 0.693 1.00 0.00 H new ATOM 0 HA ASN A 52 57.489 -9.155 2.237 1.00 0.00 H new ATOM 0 HB2 ASN A 52 57.852 -8.710 -0.776 1.00 0.00 H new ATOM 0 HB3 ASN A 52 57.568 -10.310 -0.121 1.00 0.00 H new ATOM 0 HD21 ASN A 52 54.262 -8.765 -1.158 1.00 0.00 H new ATOM 0 HD22 ASN A 52 55.807 -9.044 -1.969 1.00 0.00 H new