USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 480 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 26 GLN :FLIP amide:sc= -2.54! C(o=-3.1!,f=-1.6!) USER MOD Set 1.2: A 32 CYS SG : rot -122:sc= 0.956 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.168 USER MOD Set 2.2: A 40 HIS :FLIP no HD1:sc= -3.94! C(o=-4.9!,f=-4.1!) USER MOD Single : A 10 TYR OH : rot 30:sc= -0.894 USER MOD Single : A 12 GLN : amide:sc=-0.000852 X(o=-0.00085,f=-0.00085) USER MOD Single : A 13 THR OG1 : rot 44:sc= 0.6 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -1.09 K(o=-1.1,f=-5.4!) USER MOD Single : A 41 THR OG1 : rot -22:sc= -0.761 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.077 USER MOD Single : A 48 CYS SG : rot 3:sc= 0.308 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.628 K(o=-0.63,f=-1.5) USER MOD Single : A 54 ASN : amide:sc= -0.134 K(o=-0.13,f=-3.9!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.102 K(o=-0.1,f=-1.2) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -7.458 5.435 -6.731 1.00 0.00 N ATOM 123 CA TYR A 10 -7.357 5.014 -5.314 1.00 0.00 C ATOM 124 C TYR A 10 -7.823 3.552 -5.170 1.00 0.00 C ATOM 125 O TYR A 10 -8.591 3.056 -5.995 1.00 0.00 O ATOM 126 CB TYR A 10 -8.278 5.910 -4.470 1.00 0.00 C ATOM 127 CG TYR A 10 -8.019 5.867 -2.955 1.00 0.00 C ATOM 128 CD1 TYR A 10 -8.492 4.776 -2.182 1.00 0.00 C ATOM 129 CD2 TYR A 10 -7.304 6.932 -2.369 1.00 0.00 C ATOM 130 CE1 TYR A 10 -8.190 4.711 -0.809 1.00 0.00 C ATOM 131 CE2 TYR A 10 -7.038 6.888 -0.980 1.00 0.00 C ATOM 132 CZ TYR A 10 -7.470 5.773 -0.239 1.00 0.00 C ATOM 133 OH TYR A 10 -7.206 5.695 1.094 1.00 0.00 O ATOM 0 HA TYR A 10 -6.323 5.101 -4.979 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.171 6.939 -4.812 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.312 5.618 -4.655 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.081 3.998 -2.645 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.966 7.764 -2.968 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.503 3.868 -0.211 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.512 7.698 -0.496 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.129 4.754 1.358 1.00 0.00 H new ATOM 143 N ILE A 11 -7.361 2.880 -4.114 1.00 0.00 N ATOM 144 CA ILE A 11 -7.778 1.505 -3.807 1.00 0.00 C ATOM 145 C ILE A 11 -9.300 1.391 -3.790 1.00 0.00 C ATOM 146 O ILE A 11 -9.997 1.888 -2.905 1.00 0.00 O ATOM 147 CB ILE A 11 -7.078 0.963 -2.539 1.00 0.00 C ATOM 148 CG1 ILE A 11 -6.201 -0.225 -2.899 1.00 0.00 C ATOM 149 CG2 ILE A 11 -7.897 0.717 -1.267 1.00 0.00 C ATOM 150 CD1 ILE A 11 -6.865 -1.345 -3.704 1.00 0.00 C ATOM 0 H ILE A 11 -6.691 3.268 -3.450 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.442 0.847 -4.609 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.486 1.817 -2.211 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.346 0.142 -3.466 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.811 -0.653 -1.976 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.244 0.338 -0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.352 1.652 -0.941 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.678 -0.014 -1.473 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.138 -2.134 -3.898 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.702 -1.754 -3.137 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.229 -0.946 -4.651 1.00 0.00 H new ATOM 162 N GLN A 12 -9.775 0.866 -4.907 1.00 0.00 N ATOM 163 CA GLN A 12 -11.214 0.643 -5.071 1.00 0.00 C ATOM 164 C GLN A 12 -11.692 -0.562 -4.240 1.00 0.00 C ATOM 165 O GLN A 12 -12.889 -0.771 -4.116 1.00 0.00 O ATOM 166 CB GLN A 12 -11.584 0.506 -6.552 1.00 0.00 C ATOM 167 CG GLN A 12 -10.958 -0.735 -7.180 1.00 0.00 C ATOM 168 CD GLN A 12 -11.661 -1.091 -8.482 1.00 0.00 C ATOM 169 OE1 GLN A 12 -12.809 -1.503 -8.543 1.00 0.00 O ATOM 170 NE2 GLN A 12 -10.932 -0.980 -9.576 1.00 0.00 N ATOM 0 H GLN A 12 -9.203 0.588 -5.704 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.738 1.519 -4.688 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -12.668 0.457 -6.653 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -11.254 1.393 -7.093 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.899 -0.558 -7.369 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.022 -1.572 -6.485 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -9.974 -0.635 -9.518 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -11.327 -1.239 -10.480 1.00 0.00 H new ATOM 179 N THR A 13 -10.715 -1.300 -3.702 1.00 0.00 N ATOM 180 CA THR A 13 -10.893 -2.525 -2.910 1.00 0.00 C ATOM 181 C THR A 13 -9.687 -2.796 -2.002 1.00 0.00 C ATOM 182 O THR A 13 -8.673 -3.320 -2.439 1.00 0.00 O ATOM 183 CB THR A 13 -11.333 -3.692 -3.810 1.00 0.00 C ATOM 184 OG1 THR A 13 -12.750 -3.638 -3.803 1.00 0.00 O ATOM 185 CG2 THR A 13 -10.906 -5.110 -3.397 1.00 0.00 C ATOM 0 H THR A 13 -9.732 -1.049 -3.811 1.00 0.00 H new ATOM 0 HA THR A 13 -11.715 -2.390 -2.206 1.00 0.00 H new ATOM 0 HB THR A 13 -10.844 -3.551 -4.774 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.042 -2.708 -3.901 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.286 -5.830 -4.122 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.818 -5.167 -3.364 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.311 -5.339 -2.411 1.00 0.00 H new ATOM 193 N PRO A 14 -9.805 -2.351 -0.746 1.00 0.00 N ATOM 194 CA PRO A 14 -8.768 -2.595 0.253 1.00 0.00 C ATOM 195 C PRO A 14 -8.721 -4.047 0.719 1.00 0.00 C ATOM 196 O PRO A 14 -9.588 -4.487 1.469 1.00 0.00 O ATOM 197 CB PRO A 14 -9.126 -1.667 1.416 1.00 0.00 C ATOM 198 CG PRO A 14 -10.501 -1.052 1.172 1.00 0.00 C ATOM 199 CD PRO A 14 -10.902 -1.502 -0.229 1.00 0.00 C ATOM 0 HA PRO A 14 -7.778 -2.402 -0.160 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.126 -2.224 2.353 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.376 -0.881 1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.222 -1.393 1.916 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.463 0.035 1.240 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.839 -2.058 -0.201 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.062 -0.641 -0.879 1.00 0.00 H new ATOM 207 N LEU A 15 -7.716 -4.782 0.253 1.00 0.00 N ATOM 208 CA LEU A 15 -7.604 -6.211 0.585 1.00 0.00 C ATOM 209 C LEU A 15 -6.549 -6.467 1.679 1.00 0.00 C ATOM 210 O LEU A 15 -5.519 -5.792 1.680 1.00 0.00 O ATOM 211 CB LEU A 15 -7.359 -7.017 -0.692 1.00 0.00 C ATOM 212 CG LEU A 15 -6.047 -6.722 -1.426 1.00 0.00 C ATOM 213 CD1 LEU A 15 -4.872 -7.479 -0.824 1.00 0.00 C ATOM 214 CD2 LEU A 15 -6.213 -7.231 -2.858 1.00 0.00 C ATOM 0 H LEU A 15 -6.973 -4.424 -0.348 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.546 -6.552 1.015 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.382 -8.077 -0.440 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.186 -6.835 -1.378 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.845 -5.653 -1.361 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.963 -7.239 -1.376 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.749 -7.190 0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.061 -8.551 -0.884 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.299 -7.041 -3.420 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.413 -8.302 -2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.046 -6.713 -3.334 1.00 0.00 H new ATOM 226 N PRO A 16 -6.672 -7.495 2.527 1.00 0.00 N ATOM 227 CA PRO A 16 -5.677 -7.729 3.592 1.00 0.00 C ATOM 228 C PRO A 16 -4.321 -8.172 3.019 1.00 0.00 C ATOM 229 O PRO A 16 -4.244 -8.669 1.897 1.00 0.00 O ATOM 230 CB PRO A 16 -6.330 -8.803 4.472 1.00 0.00 C ATOM 231 CG PRO A 16 -7.291 -9.555 3.556 1.00 0.00 C ATOM 232 CD PRO A 16 -7.694 -8.550 2.467 1.00 0.00 C ATOM 0 HA PRO A 16 -5.441 -6.828 4.158 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -5.581 -9.475 4.891 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -6.860 -8.353 5.312 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -6.813 -10.433 3.122 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.163 -9.907 4.107 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.718 -9.021 1.484 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -8.690 -8.146 2.651 1.00 0.00 H new ATOM 240 N SER A 17 -3.289 -8.121 3.858 1.00 0.00 N ATOM 241 CA SER A 17 -1.924 -8.603 3.499 1.00 0.00 C ATOM 242 C SER A 17 -1.865 -10.078 3.074 1.00 0.00 C ATOM 243 O SER A 17 -1.006 -10.471 2.284 1.00 0.00 O ATOM 244 CB SER A 17 -0.901 -8.365 4.604 1.00 0.00 C ATOM 245 OG SER A 17 -1.349 -9.004 5.788 1.00 0.00 O ATOM 0 H SER A 17 -3.357 -7.749 4.805 1.00 0.00 H new ATOM 0 HA SER A 17 -1.665 -7.997 2.631 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.072 -8.758 4.308 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.774 -7.296 4.777 1.00 0.00 H new ATOM 0 HG SER A 17 -0.697 -8.859 6.505 1.00 0.00 H new ATOM 251 N ARG A 18 -2.933 -10.796 3.404 1.00 0.00 N ATOM 252 CA ARG A 18 -3.174 -12.196 2.994 1.00 0.00 C ATOM 253 C ARG A 18 -3.316 -12.357 1.471 1.00 0.00 C ATOM 254 O ARG A 18 -3.270 -13.464 0.946 1.00 0.00 O ATOM 255 CB ARG A 18 -4.444 -12.706 3.656 1.00 0.00 C ATOM 256 CG ARG A 18 -4.300 -12.849 5.169 1.00 0.00 C ATOM 257 CD ARG A 18 -4.393 -14.323 5.534 1.00 0.00 C ATOM 258 NE ARG A 18 -4.987 -14.441 6.880 1.00 0.00 N ATOM 259 CZ ARG A 18 -5.440 -15.563 7.438 1.00 0.00 C ATOM 260 NH1 ARG A 18 -5.353 -16.729 6.808 1.00 0.00 N ATOM 261 NH2 ARG A 18 -5.979 -15.526 8.644 1.00 0.00 N ATOM 0 H ARG A 18 -3.684 -10.419 3.982 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.304 -12.772 3.310 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.264 -12.022 3.436 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.710 -13.672 3.227 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.345 -12.439 5.498 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.082 -12.284 5.677 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.003 -14.855 4.804 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.403 -14.780 5.516 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.057 -13.587 7.433 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.933 -16.777 5.880 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.706 -17.576 7.253 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.047 -14.640 9.145 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.327 -16.383 9.074 1.00 0.00 H new ATOM 275 N ALA A 19 -3.561 -11.236 0.800 1.00 0.00 N ATOM 276 CA ALA A 19 -3.626 -11.218 -0.664 1.00 0.00 C ATOM 277 C ALA A 19 -2.583 -10.262 -1.241 1.00 0.00 C ATOM 278 O ALA A 19 -2.616 -10.007 -2.429 1.00 0.00 O ATOM 279 CB ALA A 19 -5.068 -10.879 -1.074 1.00 0.00 C ATOM 0 H ALA A 19 -3.718 -10.330 1.241 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.379 -12.195 -1.079 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.142 -10.860 -2.161 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.746 -11.635 -0.678 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.340 -9.902 -0.674 1.00 0.00 H new ATOM 285 N ILE A 20 -1.541 -9.925 -0.477 1.00 0.00 N ATOM 286 CA ILE A 20 -0.448 -9.061 -0.941 1.00 0.00 C ATOM 287 C ILE A 20 0.836 -9.903 -1.052 1.00 0.00 C ATOM 288 O ILE A 20 1.395 -10.347 -0.045 1.00 0.00 O ATOM 289 CB ILE A 20 -0.321 -7.859 0.010 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.439 -6.869 -0.296 1.00 0.00 C ATOM 291 CG2 ILE A 20 1.045 -7.161 -0.089 1.00 0.00 C ATOM 292 CD1 ILE A 20 -2.107 -6.257 0.943 1.00 0.00 C ATOM 0 H ILE A 20 -1.429 -10.244 0.485 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.646 -8.654 -1.933 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.405 -8.231 1.031 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.036 -6.064 -0.910 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.200 -7.373 -0.891 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.075 -6.321 0.605 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.834 -7.869 0.163 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.195 -6.797 -1.106 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.889 -5.566 0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.545 -7.050 1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.362 -5.720 1.530 1.00 0.00 H new ATOM 304 N VAL A 21 1.295 -10.020 -2.291 1.00 0.00 N ATOM 305 CA VAL A 21 2.559 -10.726 -2.584 1.00 0.00 C ATOM 306 C VAL A 21 3.786 -9.823 -2.369 1.00 0.00 C ATOM 307 O VAL A 21 4.756 -10.218 -1.733 1.00 0.00 O ATOM 308 CB VAL A 21 2.468 -11.406 -3.965 1.00 0.00 C ATOM 309 CG1 VAL A 21 3.371 -10.893 -5.096 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.763 -12.886 -3.739 1.00 0.00 C ATOM 0 H VAL A 21 0.823 -9.642 -3.112 1.00 0.00 H new ATOM 0 HA VAL A 21 2.710 -11.531 -1.865 1.00 0.00 H new ATOM 0 HB VAL A 21 1.468 -11.174 -4.331 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.187 -11.474 -6.000 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.152 -9.843 -5.289 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.416 -10.998 -4.803 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.711 -13.417 -4.690 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.761 -12.997 -3.315 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.028 -13.303 -3.051 1.00 0.00 H new ATOM 320 N GLY A 22 3.708 -8.638 -2.946 1.00 0.00 N ATOM 321 CA GLY A 22 4.810 -7.655 -2.908 1.00 0.00 C ATOM 322 C GLY A 22 4.216 -6.263 -3.016 1.00 0.00 C ATOM 323 O GLY A 22 3.116 -6.096 -3.509 1.00 0.00 O ATOM 0 H GLY A 22 2.886 -8.316 -3.457 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.375 -7.755 -1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.506 -7.834 -3.727 1.00 0.00 H new ATOM 327 N PHE A 23 4.798 -5.357 -2.240 1.00 0.00 N ATOM 328 CA PHE A 23 4.350 -3.969 -2.210 1.00 0.00 C ATOM 329 C PHE A 23 5.494 -3.011 -1.927 1.00 0.00 C ATOM 330 O PHE A 23 6.519 -3.416 -1.378 1.00 0.00 O ATOM 331 CB PHE A 23 3.263 -3.765 -1.180 1.00 0.00 C ATOM 332 CG PHE A 23 3.678 -4.091 0.244 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.861 -5.441 0.636 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.874 -3.009 1.118 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.291 -5.726 1.940 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.280 -3.302 2.434 1.00 0.00 C ATOM 337 CZ PHE A 23 4.504 -4.651 2.815 1.00 0.00 C ATOM 0 H PHE A 23 5.583 -5.559 -1.621 1.00 0.00 H new ATOM 0 HA PHE A 23 3.951 -3.752 -3.201 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.931 -2.727 -1.220 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.406 -4.384 -1.446 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.671 -6.242 -0.063 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.719 -1.991 0.793 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.453 -6.744 2.261 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.420 -2.505 3.149 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.852 -4.857 3.817 1.00 0.00 H new ATOM 347 N THR A 24 5.183 -1.743 -2.126 1.00 0.00 N ATOM 348 CA THR A 24 6.182 -0.678 -1.964 1.00 0.00 C ATOM 349 C THR A 24 5.509 0.584 -1.410 1.00 0.00 C ATOM 350 O THR A 24 4.284 0.675 -1.260 1.00 0.00 O ATOM 351 CB THR A 24 6.893 -0.445 -3.317 1.00 0.00 C ATOM 352 OG1 THR A 24 6.957 -1.685 -4.048 1.00 0.00 O ATOM 353 CG2 THR A 24 8.314 0.051 -3.104 1.00 0.00 C ATOM 0 H THR A 24 4.256 -1.417 -2.398 1.00 0.00 H new ATOM 0 HA THR A 24 6.945 -0.966 -1.241 1.00 0.00 H new ATOM 0 HB THR A 24 6.326 0.303 -3.871 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.406 -1.536 -4.906 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.793 0.208 -4.070 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.292 0.991 -2.553 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.877 -0.690 -2.536 1.00 0.00 H new ATOM 361 N ARG A 25 6.353 1.538 -1.082 1.00 0.00 N ATOM 362 CA ARG A 25 5.931 2.824 -0.512 1.00 0.00 C ATOM 363 C ARG A 25 5.886 3.909 -1.588 1.00 0.00 C ATOM 364 O ARG A 25 6.836 4.067 -2.360 1.00 0.00 O ATOM 365 CB ARG A 25 6.916 3.231 0.588 1.00 0.00 C ATOM 366 CG ARG A 25 6.802 2.281 1.791 1.00 0.00 C ATOM 367 CD ARG A 25 6.428 3.041 3.065 1.00 0.00 C ATOM 368 NE ARG A 25 5.185 3.815 2.901 1.00 0.00 N ATOM 369 CZ ARG A 25 4.686 4.688 3.773 1.00 0.00 C ATOM 370 NH1 ARG A 25 5.271 4.897 4.942 1.00 0.00 N ATOM 371 NH2 ARG A 25 3.578 5.355 3.482 1.00 0.00 N ATOM 0 H ARG A 25 7.363 1.454 -1.200 1.00 0.00 H new ATOM 0 HA ARG A 25 4.929 2.713 -0.097 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.934 3.213 0.198 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.714 4.254 0.905 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.050 1.519 1.586 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.749 1.763 1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.310 2.335 3.887 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.241 3.714 3.338 1.00 0.00 H new ATOM 0 HE ARG A 25 4.658 3.668 2.040 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.119 4.385 5.187 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.874 5.570 5.598 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.108 5.199 2.590 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.195 6.024 4.150 1.00 0.00 H new ATOM 385 N GLN A 26 4.761 4.614 -1.628 1.00 0.00 N ATOM 386 CA GLN A 26 4.586 5.699 -2.609 1.00 0.00 C ATOM 387 C GLN A 26 4.464 7.032 -1.865 1.00 0.00 C ATOM 388 O GLN A 26 3.416 7.402 -1.363 1.00 0.00 O ATOM 389 CB GLN A 26 3.338 5.495 -3.450 1.00 0.00 C ATOM 390 CG GLN A 26 3.345 6.270 -4.766 1.00 0.00 C ATOM 391 CD GLN A 26 2.131 5.850 -5.601 1.00 0.00 C ATOM 392 OE1 GLN A 26 0.971 5.988 -5.017 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 2.202 5.403 -6.741 1.00 0.00 N flip ATOM 0 H GLN A 26 3.965 4.464 -1.008 1.00 0.00 H new ATOM 0 HA GLN A 26 5.452 5.699 -3.271 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.227 4.432 -3.666 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.467 5.795 -2.868 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.315 7.342 -4.571 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.266 6.071 -5.315 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.111 5.298 -7.192 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.352 5.137 -7.238 1.00 0.00 H new ATOM 402 N MET A 27 5.642 7.631 -1.736 1.00 0.00 N ATOM 403 CA MET A 27 5.793 8.948 -1.085 1.00 0.00 C ATOM 404 C MET A 27 5.029 10.016 -1.890 1.00 0.00 C ATOM 405 O MET A 27 4.825 9.880 -3.099 1.00 0.00 O ATOM 406 CB MET A 27 7.273 9.352 -0.972 1.00 0.00 C ATOM 407 CG MET A 27 8.215 8.221 -0.542 1.00 0.00 C ATOM 408 SD MET A 27 9.083 7.527 -1.992 1.00 0.00 S ATOM 409 CE MET A 27 9.855 6.093 -1.256 1.00 0.00 C ATOM 0 H MET A 27 6.518 7.231 -2.073 1.00 0.00 H new ATOM 0 HA MET A 27 5.381 8.875 -0.078 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.605 9.736 -1.936 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.359 10.170 -0.256 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.941 8.598 0.178 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.647 7.437 -0.041 1.00 0.00 H new ATOM 0 HE1 MET A 27 10.426 5.558 -2.015 1.00 0.00 H new ATOM 0 HE2 MET A 27 10.523 6.410 -0.455 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.087 5.435 -0.849 1.00 0.00 H new ATOM 419 N ALA A 28 4.668 11.078 -1.200 1.00 0.00 N ATOM 420 CA ALA A 28 3.945 12.217 -1.780 1.00 0.00 C ATOM 421 C ALA A 28 4.930 13.317 -2.147 1.00 0.00 C ATOM 422 O ALA A 28 5.435 14.013 -1.271 1.00 0.00 O ATOM 423 CB ALA A 28 2.953 12.786 -0.760 1.00 0.00 C ATOM 0 H ALA A 28 4.866 11.187 -0.205 1.00 0.00 H new ATOM 0 HA ALA A 28 3.412 11.872 -2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.422 13.630 -1.200 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.237 12.014 -0.479 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.493 13.119 0.126 1.00 0.00 H new ATOM 429 N ASP A 29 5.320 13.320 -3.420 1.00 0.00 N ATOM 430 CA ASP A 29 6.280 14.278 -3.992 1.00 0.00 C ATOM 431 C ASP A 29 6.504 14.037 -5.479 1.00 0.00 C ATOM 432 O ASP A 29 6.401 14.976 -6.279 1.00 0.00 O ATOM 433 CB ASP A 29 7.641 14.220 -3.283 1.00 0.00 C ATOM 434 CG ASP A 29 7.969 15.530 -2.552 1.00 0.00 C ATOM 435 OD1 ASP A 29 7.267 15.852 -1.565 1.00 0.00 O ATOM 436 OD2 ASP A 29 8.971 16.143 -2.954 1.00 0.00 O ATOM 0 H ASP A 29 4.974 12.645 -4.102 1.00 0.00 H new ATOM 0 HA ASP A 29 5.837 15.263 -3.845 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.642 13.397 -2.568 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.421 14.008 -4.014 1.00 0.00 H new ATOM 442 N GLU A 30 6.915 12.810 -5.794 1.00 0.00 N ATOM 443 CA GLU A 30 7.243 12.395 -7.177 1.00 0.00 C ATOM 444 C GLU A 30 6.005 12.475 -8.092 1.00 0.00 C ATOM 445 O GLU A 30 5.122 13.301 -7.875 1.00 0.00 O ATOM 446 CB GLU A 30 7.879 10.995 -7.086 1.00 0.00 C ATOM 447 CG GLU A 30 8.913 10.839 -8.203 1.00 0.00 C ATOM 448 CD GLU A 30 10.104 9.995 -7.733 1.00 0.00 C ATOM 449 OE1 GLU A 30 10.831 10.490 -6.846 1.00 0.00 O ATOM 450 OE2 GLU A 30 10.231 8.870 -8.254 1.00 0.00 O ATOM 0 H GLU A 30 7.033 12.067 -5.105 1.00 0.00 H new ATOM 0 HA GLU A 30 7.959 13.070 -7.645 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.353 10.860 -6.114 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.111 10.227 -7.175 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.449 10.369 -9.070 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.262 11.822 -8.521 1.00 0.00 H new ATOM 457 N ALA A 31 5.859 11.553 -9.041 1.00 0.00 N ATOM 458 CA ALA A 31 4.660 11.442 -9.899 1.00 0.00 C ATOM 459 C ALA A 31 3.353 11.413 -9.084 1.00 0.00 C ATOM 460 O ALA A 31 2.311 11.878 -9.546 1.00 0.00 O ATOM 461 CB ALA A 31 4.777 10.177 -10.756 1.00 0.00 C ATOM 0 H ALA A 31 6.570 10.851 -9.245 1.00 0.00 H new ATOM 0 HA ALA A 31 4.615 12.328 -10.533 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.897 10.086 -11.393 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.670 10.240 -11.378 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.848 9.304 -10.108 1.00 0.00 H new ATOM 467 N CYS A 32 3.473 10.965 -7.833 1.00 0.00 N ATOM 468 CA CYS A 32 2.385 11.024 -6.854 1.00 0.00 C ATOM 469 C CYS A 32 2.577 12.223 -5.920 1.00 0.00 C ATOM 470 O CYS A 32 3.673 12.455 -5.413 1.00 0.00 O ATOM 471 CB CYS A 32 2.357 9.723 -6.044 1.00 0.00 C ATOM 472 SG CYS A 32 0.730 9.538 -5.225 1.00 0.00 S ATOM 0 H CYS A 32 4.330 10.550 -7.469 1.00 0.00 H new ATOM 0 HA CYS A 32 1.437 11.143 -7.378 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.544 8.872 -6.699 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.151 9.731 -5.298 1.00 0.00 H new ATOM 0 HG CYS A 32 0.900 9.436 -3.940 1.00 0.00 H new ATOM 477 N ASP A 33 1.464 12.883 -5.650 1.00 0.00 N ATOM 478 CA ASP A 33 1.427 14.018 -4.699 1.00 0.00 C ATOM 479 C ASP A 33 0.838 13.587 -3.342 1.00 0.00 C ATOM 480 O ASP A 33 0.751 14.381 -2.414 1.00 0.00 O ATOM 481 CB ASP A 33 0.607 15.156 -5.302 1.00 0.00 C ATOM 482 CG ASP A 33 0.640 16.462 -4.493 1.00 0.00 C ATOM 483 OD1 ASP A 33 -0.326 16.692 -3.740 1.00 0.00 O ATOM 484 OD2 ASP A 33 1.597 17.217 -4.729 1.00 0.00 O ATOM 0 H ASP A 33 0.561 12.663 -6.070 1.00 0.00 H new ATOM 0 HA ASP A 33 2.446 14.361 -4.521 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.973 15.357 -6.309 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.428 14.829 -5.399 1.00 0.00 H new ATOM 490 N ILE A 34 0.388 12.335 -3.273 1.00 0.00 N ATOM 491 CA ILE A 34 -0.196 11.735 -2.064 1.00 0.00 C ATOM 492 C ILE A 34 0.562 10.457 -1.691 1.00 0.00 C ATOM 493 O ILE A 34 1.356 9.924 -2.465 1.00 0.00 O ATOM 494 CB ILE A 34 -1.698 11.490 -2.230 1.00 0.00 C ATOM 495 CG1 ILE A 34 -1.985 10.556 -3.408 1.00 0.00 C ATOM 496 CG2 ILE A 34 -2.340 12.875 -2.344 1.00 0.00 C ATOM 497 CD1 ILE A 34 -3.394 9.973 -3.506 1.00 0.00 C ATOM 0 H ILE A 34 0.417 11.695 -4.066 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.089 12.439 -1.239 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.131 10.964 -1.379 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.779 11.101 -4.330 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.278 9.727 -3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.418 12.768 -2.465 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.132 13.448 -1.440 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.928 13.397 -3.208 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.462 9.330 -4.384 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.609 9.389 -2.611 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.118 10.783 -3.593 1.00 0.00 H new ATOM 509 N ASN A 35 0.274 9.992 -0.500 1.00 0.00 N ATOM 510 CA ASN A 35 0.883 8.755 -0.008 1.00 0.00 C ATOM 511 C ASN A 35 -0.061 7.593 -0.281 1.00 0.00 C ATOM 512 O ASN A 35 -1.243 7.671 0.034 1.00 0.00 O ATOM 513 CB ASN A 35 1.185 8.872 1.487 1.00 0.00 C ATOM 514 CG ASN A 35 2.490 9.597 1.751 1.00 0.00 C ATOM 515 OD1 ASN A 35 2.873 10.568 1.123 1.00 0.00 O ATOM 516 ND2 ASN A 35 3.222 9.150 2.743 1.00 0.00 N ATOM 0 H ASN A 35 -0.372 10.439 0.151 1.00 0.00 H new ATOM 0 HA ASN A 35 1.825 8.578 -0.527 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.370 9.402 1.980 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.229 7.875 1.926 1.00 0.00 H new ATOM 0 HD21 ASN A 35 4.099 9.614 2.979 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.915 8.338 3.278 1.00 0.00 H new ATOM 523 N ALA A 36 0.448 6.604 -0.996 1.00 0.00 N ATOM 524 CA ALA A 36 -0.321 5.377 -1.264 1.00 0.00 C ATOM 525 C ALA A 36 0.579 4.142 -1.250 1.00 0.00 C ATOM 526 O ALA A 36 1.792 4.244 -1.315 1.00 0.00 O ATOM 527 CB ALA A 36 -1.093 5.485 -2.580 1.00 0.00 C ATOM 0 H ALA A 36 1.383 6.616 -1.404 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.049 5.262 -0.461 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.651 4.564 -2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.786 6.325 -2.528 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.393 5.643 -3.401 1.00 0.00 H new ATOM 533 N ILE A 37 -0.016 3.016 -0.919 1.00 0.00 N ATOM 534 CA ILE A 37 0.767 1.781 -0.830 1.00 0.00 C ATOM 535 C ILE A 37 0.633 1.040 -2.138 1.00 0.00 C ATOM 536 O ILE A 37 -0.463 0.611 -2.480 1.00 0.00 O ATOM 537 CB ILE A 37 0.374 0.917 0.368 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.387 1.750 1.657 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.277 -0.323 0.476 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.654 2.580 1.913 1.00 0.00 C ATOM 0 H ILE A 37 -1.010 2.919 -0.711 1.00 0.00 H new ATOM 0 HA ILE A 37 1.813 2.034 -0.659 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.644 0.557 0.217 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.468 2.426 1.637 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.241 1.077 2.502 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.975 -0.919 1.337 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.184 -0.921 -0.430 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.314 -0.009 0.598 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.548 3.126 2.851 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.517 1.917 1.974 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.797 3.287 1.096 1.00 0.00 H new ATOM 552 N ILE A 38 1.778 0.986 -2.800 1.00 0.00 N ATOM 553 CA ILE A 38 1.935 0.336 -4.100 1.00 0.00 C ATOM 554 C ILE A 38 2.009 -1.184 -3.890 1.00 0.00 C ATOM 555 O ILE A 38 3.090 -1.757 -3.873 1.00 0.00 O ATOM 556 CB ILE A 38 3.149 0.925 -4.850 1.00 0.00 C ATOM 557 CG1 ILE A 38 2.945 2.401 -5.183 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.359 0.198 -6.180 1.00 0.00 C ATOM 559 CD1 ILE A 38 4.250 3.046 -5.671 1.00 0.00 C ATOM 0 H ILE A 38 2.641 1.398 -2.447 1.00 0.00 H new ATOM 0 HA ILE A 38 1.074 0.529 -4.740 1.00 0.00 H new ATOM 0 HB ILE A 38 4.008 0.804 -4.190 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.178 2.501 -5.951 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.583 2.929 -4.301 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.219 0.625 -6.696 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.538 -0.861 -5.992 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.470 0.311 -6.801 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.073 4.097 -5.900 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.008 2.967 -4.892 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.597 2.532 -6.568 1.00 0.00 H new ATOM 571 N PHE A 39 0.858 -1.773 -3.594 1.00 0.00 N ATOM 572 CA PHE A 39 0.677 -3.233 -3.499 1.00 0.00 C ATOM 573 C PHE A 39 0.746 -3.906 -4.869 1.00 0.00 C ATOM 574 O PHE A 39 0.574 -3.262 -5.899 1.00 0.00 O ATOM 575 CB PHE A 39 -0.635 -3.609 -2.809 1.00 0.00 C ATOM 576 CG PHE A 39 -0.676 -3.223 -1.340 1.00 0.00 C ATOM 577 CD1 PHE A 39 0.173 -3.943 -0.483 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.594 -2.292 -0.829 1.00 0.00 C ATOM 579 CE1 PHE A 39 0.129 -3.743 0.903 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.663 -2.102 0.569 1.00 0.00 C ATOM 581 CZ PHE A 39 -0.820 -2.835 1.427 1.00 0.00 C ATOM 0 H PHE A 39 0.003 -1.249 -3.408 1.00 0.00 H new ATOM 0 HA PHE A 39 1.503 -3.597 -2.888 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.462 -3.124 -3.328 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.789 -4.684 -2.899 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.868 -4.659 -0.897 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.236 -1.731 -1.493 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.806 -4.271 1.558 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.365 -1.392 0.982 1.00 0.00 H new ATOM 0 HZ PHE A 39 -0.899 -2.702 2.496 1.00 0.00 H new ATOM 591 N HIS A 40 1.006 -5.204 -4.840 1.00 0.00 N ATOM 592 CA HIS A 40 1.178 -6.040 -6.054 1.00 0.00 C ATOM 593 C HIS A 40 0.813 -7.461 -5.659 1.00 0.00 C ATOM 594 O HIS A 40 1.626 -8.326 -5.330 1.00 0.00 O ATOM 595 CB HIS A 40 2.638 -6.046 -6.538 1.00 0.00 C ATOM 596 CG HIS A 40 3.281 -4.678 -6.602 1.00 0.00 C ATOM 597 ND1 HIS A 40 4.212 -4.193 -5.775 1.00 0.00 N flip ATOM 598 CD2 HIS A 40 3.031 -3.765 -7.521 1.00 0.00 C flip ATOM 599 CE1 HIS A 40 4.524 -2.976 -6.180 1.00 0.00 C flip ATOM 600 NE2 HIS A 40 3.827 -2.728 -7.286 1.00 0.00 N flip ATOM 0 H HIS A 40 1.108 -5.728 -3.971 1.00 0.00 H new ATOM 0 HA HIS A 40 0.555 -5.645 -6.856 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.226 -6.679 -5.874 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.678 -6.499 -7.528 1.00 0.00 H new ATOM 0 HD2 HIS A 40 2.309 -3.846 -8.320 1.00 0.00 H new ATOM 0 HE1 HIS A 40 5.219 -2.303 -5.700 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.893 -1.885 -7.856 1.00 0.00 H new ATOM 609 N THR A 41 -0.479 -7.578 -5.412 1.00 0.00 N ATOM 610 CA THR A 41 -1.116 -8.863 -5.062 1.00 0.00 C ATOM 611 C THR A 41 -0.832 -9.908 -6.160 1.00 0.00 C ATOM 612 O THR A 41 -0.241 -9.620 -7.191 1.00 0.00 O ATOM 613 CB THR A 41 -2.622 -8.598 -4.941 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.078 -8.276 -6.217 1.00 0.00 O ATOM 615 CG2 THR A 41 -2.962 -7.460 -3.964 1.00 0.00 C ATOM 0 H THR A 41 -1.129 -6.792 -5.445 1.00 0.00 H new ATOM 0 HA THR A 41 -0.722 -9.257 -4.125 1.00 0.00 H new ATOM 0 HB THR A 41 -3.105 -9.489 -4.540 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.328 -7.957 -6.762 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.043 -7.324 -3.925 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.592 -7.711 -2.970 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.492 -6.537 -4.303 1.00 0.00 H new ATOM 623 N LYS A 42 -1.265 -11.136 -5.901 1.00 0.00 N ATOM 624 CA LYS A 42 -1.042 -12.223 -6.873 1.00 0.00 C ATOM 625 C LYS A 42 -2.193 -12.382 -7.885 1.00 0.00 C ATOM 626 O LYS A 42 -2.102 -13.140 -8.844 1.00 0.00 O ATOM 627 CB LYS A 42 -0.750 -13.531 -6.125 1.00 0.00 C ATOM 628 CG LYS A 42 0.546 -14.139 -6.644 1.00 0.00 C ATOM 629 CD LYS A 42 1.005 -15.293 -5.753 1.00 0.00 C ATOM 630 CE LYS A 42 2.344 -15.856 -6.226 1.00 0.00 C ATOM 631 NZ LYS A 42 2.849 -16.814 -5.227 1.00 0.00 N ATOM 0 H LYS A 42 -1.761 -11.410 -5.053 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.173 -11.955 -7.474 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.671 -13.340 -5.055 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.573 -14.232 -6.263 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.401 -14.497 -7.663 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.321 -13.374 -6.682 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.096 -14.947 -4.723 1.00 0.00 H new ATOM 0 HD3 LYS A 42 0.253 -16.082 -5.759 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.224 -16.348 -7.191 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.062 -15.048 -6.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.761 -17.200 -5.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.977 -16.330 -4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.166 -17.590 -5.114 1.00 0.00 H new ATOM 645 N LYS A 43 -3.252 -11.593 -7.664 1.00 0.00 N ATOM 646 CA LYS A 43 -4.431 -11.549 -8.542 1.00 0.00 C ATOM 647 C LYS A 43 -4.970 -10.115 -8.697 1.00 0.00 C ATOM 648 O LYS A 43 -6.166 -9.829 -8.634 1.00 0.00 O ATOM 649 CB LYS A 43 -5.487 -12.506 -7.969 1.00 0.00 C ATOM 650 CG LYS A 43 -6.366 -13.188 -9.042 1.00 0.00 C ATOM 651 CD LYS A 43 -7.558 -12.371 -9.555 1.00 0.00 C ATOM 652 CE LYS A 43 -7.285 -11.660 -10.901 1.00 0.00 C ATOM 653 NZ LYS A 43 -8.487 -10.912 -11.305 1.00 0.00 N ATOM 0 H LYS A 43 -3.316 -10.962 -6.865 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.158 -11.871 -9.547 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -4.985 -13.276 -7.383 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.130 -11.953 -7.285 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.734 -13.443 -9.892 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.743 -14.125 -8.632 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.418 -13.031 -9.670 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.826 -11.625 -8.807 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.436 -10.983 -10.803 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.023 -12.391 -11.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.309 -10.432 -12.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -9.285 -11.570 -11.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.717 -10.205 -10.577 1.00 0.00 H new ATOM 667 N ARG A 44 -4.037 -9.173 -8.807 1.00 0.00 N ATOM 668 CA ARG A 44 -4.363 -7.757 -9.029 1.00 0.00 C ATOM 669 C ARG A 44 -3.060 -7.019 -9.260 1.00 0.00 C ATOM 670 O ARG A 44 -2.054 -7.191 -8.562 1.00 0.00 O ATOM 671 CB ARG A 44 -5.071 -7.133 -7.811 1.00 0.00 C ATOM 672 CG ARG A 44 -6.295 -6.314 -8.157 1.00 0.00 C ATOM 673 CD ARG A 44 -6.734 -5.571 -6.907 1.00 0.00 C ATOM 674 NE ARG A 44 -7.562 -4.443 -7.375 1.00 0.00 N ATOM 675 CZ ARG A 44 -8.852 -4.518 -7.665 1.00 0.00 C ATOM 676 NH1 ARG A 44 -9.555 -5.628 -7.482 1.00 0.00 N ATOM 677 NH2 ARG A 44 -9.461 -3.456 -8.158 1.00 0.00 N ATOM 0 H ARG A 44 -3.037 -9.363 -8.746 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.036 -7.680 -9.883 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.362 -7.930 -7.127 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.362 -6.499 -7.278 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.068 -5.611 -8.958 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.096 -6.960 -8.517 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -7.302 -6.224 -6.244 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.873 -5.215 -6.342 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.106 -3.537 -7.483 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -9.103 -6.462 -7.106 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -10.547 -5.648 -7.717 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -8.938 -2.593 -8.311 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.454 -3.498 -8.386 1.00 0.00 H new ATOM 691 N LYS A 45 -3.087 -6.269 -10.341 1.00 0.00 N ATOM 692 CA LYS A 45 -1.961 -5.426 -10.759 1.00 0.00 C ATOM 693 C LYS A 45 -1.641 -4.401 -9.651 1.00 0.00 C ATOM 694 O LYS A 45 -2.268 -4.415 -8.584 1.00 0.00 O ATOM 695 CB LYS A 45 -2.273 -4.744 -12.092 1.00 0.00 C ATOM 696 CG LYS A 45 -2.568 -5.696 -13.257 1.00 0.00 C ATOM 697 CD LYS A 45 -4.068 -6.010 -13.334 1.00 0.00 C ATOM 698 CE LYS A 45 -4.494 -6.180 -14.788 1.00 0.00 C ATOM 699 NZ LYS A 45 -5.961 -6.161 -14.855 1.00 0.00 N ATOM 0 H LYS A 45 -3.891 -6.219 -10.966 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.077 -6.046 -10.911 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.132 -4.087 -11.954 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.428 -4.111 -12.365 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.237 -5.247 -14.193 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -2.004 -6.620 -13.130 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.286 -6.920 -12.774 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.640 -5.206 -12.871 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.078 -5.380 -15.400 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.110 -7.119 -15.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.265 -6.276 -15.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.345 -6.939 -14.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.314 -5.254 -14.488 1.00 0.00 H new ATOM 713 N SER A 46 -0.658 -3.557 -9.903 1.00 0.00 N ATOM 714 CA SER A 46 -0.247 -2.486 -8.974 1.00 0.00 C ATOM 715 C SER A 46 -1.452 -1.820 -8.304 1.00 0.00 C ATOM 716 O SER A 46 -2.396 -1.374 -8.943 1.00 0.00 O ATOM 717 CB SER A 46 0.567 -1.396 -9.673 1.00 0.00 C ATOM 718 OG SER A 46 0.666 -1.641 -11.081 1.00 0.00 O ATOM 0 H SER A 46 -0.109 -3.584 -10.762 1.00 0.00 H new ATOM 0 HA SER A 46 0.371 -2.975 -8.222 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.101 -0.426 -9.503 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.566 -1.350 -9.239 1.00 0.00 H new ATOM 0 HG SER A 46 1.190 -0.927 -11.501 1.00 0.00 H new ATOM 724 N VAL A 47 -1.473 -1.961 -6.989 1.00 0.00 N ATOM 725 CA VAL A 47 -2.573 -1.468 -6.140 1.00 0.00 C ATOM 726 C VAL A 47 -2.046 -0.249 -5.378 1.00 0.00 C ATOM 727 O VAL A 47 -0.953 -0.292 -4.847 1.00 0.00 O ATOM 728 CB VAL A 47 -3.057 -2.618 -5.254 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.583 -2.245 -3.867 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.111 -3.434 -6.007 1.00 0.00 C ATOM 0 H VAL A 47 -0.728 -2.422 -6.466 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.446 -1.141 -6.705 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.158 -3.199 -5.048 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.894 -3.148 -3.341 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.795 -1.748 -3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.435 -1.573 -3.970 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.456 -4.253 -5.376 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.954 -2.792 -6.262 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.674 -3.838 -6.920 1.00 0.00 H new ATOM 740 N CYS A 48 -2.821 0.814 -5.362 1.00 0.00 N ATOM 741 CA CYS A 48 -2.436 2.009 -4.589 1.00 0.00 C ATOM 742 C CYS A 48 -3.465 2.289 -3.502 1.00 0.00 C ATOM 743 O CYS A 48 -4.631 2.487 -3.774 1.00 0.00 O ATOM 744 CB CYS A 48 -2.229 3.238 -5.483 1.00 0.00 C ATOM 745 SG CYS A 48 -3.693 4.271 -5.886 1.00 0.00 S ATOM 0 H CYS A 48 -3.708 0.891 -5.860 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.476 1.800 -4.118 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.490 3.879 -5.002 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.792 2.898 -6.422 1.00 0.00 H new ATOM 0 HG CYS A 48 -4.736 3.808 -5.262 1.00 0.00 H new ATOM 750 N ALA A 49 -2.995 2.260 -2.264 1.00 0.00 N ATOM 751 CA ALA A 49 -3.903 2.489 -1.123 1.00 0.00 C ATOM 752 C ALA A 49 -3.304 3.446 -0.113 1.00 0.00 C ATOM 753 O ALA A 49 -2.283 3.125 0.499 1.00 0.00 O ATOM 754 CB ALA A 49 -4.141 1.154 -0.443 1.00 0.00 C ATOM 0 H ALA A 49 -2.021 2.086 -2.015 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.830 2.927 -1.494 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.810 1.292 0.406 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.593 0.460 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -3.191 0.749 -0.094 1.00 0.00 H new ATOM 760 N ASP A 50 -3.988 4.554 0.138 1.00 0.00 N ATOM 761 CA ASP A 50 -3.483 5.555 1.098 1.00 0.00 C ATOM 762 C ASP A 50 -3.188 4.891 2.458 1.00 0.00 C ATOM 763 O ASP A 50 -4.022 4.101 2.922 1.00 0.00 O ATOM 764 CB ASP A 50 -4.477 6.699 1.289 1.00 0.00 C ATOM 765 CG ASP A 50 -3.897 8.107 1.203 1.00 0.00 C ATOM 766 OD1 ASP A 50 -3.660 8.561 0.067 1.00 0.00 O ATOM 767 OD2 ASP A 50 -3.770 8.736 2.267 1.00 0.00 O ATOM 0 H ASP A 50 -4.880 4.790 -0.296 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.562 5.969 0.688 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.260 6.603 0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.953 6.582 2.262 1.00 0.00 H new ATOM 773 N PRO A 51 -2.003 5.169 3.031 1.00 0.00 N ATOM 774 CA PRO A 51 -1.564 4.649 4.324 1.00 0.00 C ATOM 775 C PRO A 51 -2.283 5.300 5.497 1.00 0.00 C ATOM 776 O PRO A 51 -1.683 5.824 6.437 1.00 0.00 O ATOM 777 CB PRO A 51 -0.034 4.793 4.347 1.00 0.00 C ATOM 778 CG PRO A 51 0.228 5.977 3.430 1.00 0.00 C ATOM 779 CD PRO A 51 -0.926 5.963 2.436 1.00 0.00 C ATOM 0 HA PRO A 51 -1.831 3.599 4.443 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.336 4.977 5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.459 3.890 3.987 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.257 6.912 3.990 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.188 5.880 2.923 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.266 6.977 2.228 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.610 5.532 1.486 1.00 0.00 H new ATOM 787 N LYS A 52 -3.598 5.272 5.379 1.00 0.00 N ATOM 788 CA LYS A 52 -4.492 5.853 6.390 1.00 0.00 C ATOM 789 C LYS A 52 -5.272 4.756 7.126 1.00 0.00 C ATOM 790 O LYS A 52 -5.608 4.871 8.298 1.00 0.00 O ATOM 791 CB LYS A 52 -5.491 6.819 5.744 1.00 0.00 C ATOM 792 CG LYS A 52 -4.825 7.904 4.895 1.00 0.00 C ATOM 793 CD LYS A 52 -3.797 8.770 5.618 1.00 0.00 C ATOM 794 CE LYS A 52 -4.206 10.229 5.411 1.00 0.00 C ATOM 795 NZ LYS A 52 -3.091 11.118 5.743 1.00 0.00 N ATOM 0 H LYS A 52 -4.084 4.850 4.588 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.869 6.395 7.101 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.181 6.252 5.119 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.084 7.293 6.526 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -4.338 7.427 4.045 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.602 8.554 4.493 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -3.768 8.526 6.680 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.797 8.591 5.222 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.510 10.386 4.376 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -5.067 10.465 6.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.380 12.106 5.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.820 10.978 6.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.280 10.902 5.129 1.00 0.00 H new ATOM 809 N GLN A 53 -5.538 3.692 6.387 1.00 0.00 N ATOM 810 CA GLN A 53 -6.270 2.545 6.920 1.00 0.00 C ATOM 811 C GLN A 53 -5.299 1.604 7.627 1.00 0.00 C ATOM 812 O GLN A 53 -4.129 1.490 7.261 1.00 0.00 O ATOM 813 CB GLN A 53 -6.979 1.827 5.778 1.00 0.00 C ATOM 814 CG GLN A 53 -7.666 2.759 4.778 1.00 0.00 C ATOM 815 CD GLN A 53 -8.952 2.190 4.191 1.00 0.00 C ATOM 816 OE1 GLN A 53 -9.696 1.441 4.792 1.00 0.00 O ATOM 817 NE2 GLN A 53 -9.225 2.556 2.955 1.00 0.00 N ATOM 0 H GLN A 53 -5.258 3.594 5.411 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.015 2.881 7.641 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.254 1.212 5.245 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.724 1.150 6.197 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.890 3.705 5.272 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -6.973 2.980 3.966 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.594 3.185 2.458 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -10.067 2.210 2.495 1.00 0.00 H new ATOM 826 N ASN A 54 -5.869 0.847 8.553 1.00 0.00 N ATOM 827 CA ASN A 54 -5.138 -0.157 9.347 1.00 0.00 C ATOM 828 C ASN A 54 -4.684 -1.347 8.502 1.00 0.00 C ATOM 829 O ASN A 54 -3.518 -1.715 8.546 1.00 0.00 O ATOM 830 CB ASN A 54 -5.985 -0.639 10.537 1.00 0.00 C ATOM 831 CG ASN A 54 -7.310 -1.253 10.072 1.00 0.00 C ATOM 832 OD1 ASN A 54 -8.066 -0.679 9.298 1.00 0.00 O ATOM 833 ND2 ASN A 54 -7.494 -2.527 10.330 1.00 0.00 N ATOM 0 H ASN A 54 -6.861 0.905 8.784 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.242 0.334 9.727 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -5.423 -1.376 11.110 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.186 0.199 11.205 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -8.262 -3.031 9.887 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.869 -3.013 10.973 1.00 0.00 H new ATOM 840 N TRP A 55 -5.579 -1.889 7.672 1.00 0.00 N ATOM 841 CA TRP A 55 -5.246 -3.013 6.765 1.00 0.00 C ATOM 842 C TRP A 55 -3.964 -2.739 5.959 1.00 0.00 C ATOM 843 O TRP A 55 -3.017 -3.540 5.951 1.00 0.00 O ATOM 844 CB TRP A 55 -6.429 -3.311 5.833 1.00 0.00 C ATOM 845 CG TRP A 55 -6.590 -2.314 4.672 1.00 0.00 C ATOM 846 CD1 TRP A 55 -7.350 -1.237 4.660 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.891 -2.329 3.466 1.00 0.00 C ATOM 848 NE1 TRP A 55 -7.149 -0.534 3.541 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.284 -1.182 2.763 1.00 0.00 C ATOM 850 CE3 TRP A 55 -5.060 -3.294 2.856 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -5.909 -1.009 1.413 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.686 -3.112 1.510 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.114 -1.995 0.784 1.00 0.00 C ATOM 0 H TRP A 55 -6.546 -1.573 7.602 1.00 0.00 H new ATOM 0 HA TRP A 55 -5.054 -3.892 7.380 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.308 -4.313 5.421 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.347 -3.317 6.421 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -8.039 -0.961 5.445 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.589 0.359 3.318 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.718 -4.155 3.411 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.226 -0.133 0.866 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.058 -3.848 1.030 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.838 -1.886 -0.254 1.00 0.00 H new ATOM 864 N VAL A 56 -3.877 -1.508 5.458 1.00 0.00 N ATOM 865 CA VAL A 56 -2.703 -0.974 4.768 1.00 0.00 C ATOM 866 C VAL A 56 -1.525 -0.887 5.730 1.00 0.00 C ATOM 867 O VAL A 56 -0.469 -1.455 5.449 1.00 0.00 O ATOM 868 CB VAL A 56 -3.048 0.374 4.112 1.00 0.00 C ATOM 869 CG1 VAL A 56 -1.935 1.405 4.144 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.196 0.163 2.627 1.00 0.00 C ATOM 0 H VAL A 56 -4.642 -0.836 5.522 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.402 -1.648 3.966 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.925 0.718 4.661 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.273 2.320 3.658 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.668 1.620 5.179 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.063 1.016 3.618 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.441 1.111 2.147 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.260 -0.219 2.219 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.994 -0.555 2.439 1.00 0.00 H new ATOM 880 N LYS A 57 -1.740 -0.140 6.813 1.00 0.00 N ATOM 881 CA LYS A 57 -0.699 0.069 7.837 1.00 0.00 C ATOM 882 C LYS A 57 -0.129 -1.286 8.273 1.00 0.00 C ATOM 883 O LYS A 57 1.011 -1.313 8.681 1.00 0.00 O ATOM 884 CB LYS A 57 -1.185 0.897 9.042 1.00 0.00 C ATOM 885 CG LYS A 57 -1.614 0.070 10.272 1.00 0.00 C ATOM 886 CD LYS A 57 -1.904 0.902 11.511 1.00 0.00 C ATOM 887 CE LYS A 57 -2.588 -0.013 12.528 1.00 0.00 C ATOM 888 NZ LYS A 57 -2.762 0.731 13.779 1.00 0.00 N ATOM 0 H LYS A 57 -2.622 0.333 7.010 1.00 0.00 H new ATOM 0 HA LYS A 57 0.093 0.664 7.383 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.388 1.578 9.341 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -2.027 1.512 8.725 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.505 -0.505 10.017 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -0.828 -0.648 10.506 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.981 1.311 11.923 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.545 1.748 11.264 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.554 -0.347 12.148 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.987 -0.906 12.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -3.227 0.123 14.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.832 1.029 14.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.351 1.570 13.605 1.00 0.00 H new ATOM 902 N ARG A 58 -0.939 -2.344 8.248 1.00 0.00 N ATOM 903 CA ARG A 58 -0.568 -3.721 8.611 1.00 0.00 C ATOM 904 C ARG A 58 0.455 -4.302 7.640 1.00 0.00 C ATOM 905 O ARG A 58 1.575 -4.653 8.022 1.00 0.00 O ATOM 906 CB ARG A 58 -1.798 -4.612 8.632 1.00 0.00 C ATOM 907 CG ARG A 58 -1.837 -5.346 9.966 1.00 0.00 C ATOM 908 CD ARG A 58 -3.221 -5.164 10.597 1.00 0.00 C ATOM 909 NE ARG A 58 -4.107 -6.289 10.235 1.00 0.00 N ATOM 910 CZ ARG A 58 -4.138 -7.471 10.860 1.00 0.00 C ATOM 911 NH1 ARG A 58 -3.313 -7.750 11.864 1.00 0.00 N ATOM 912 NH2 ARG A 58 -4.978 -8.407 10.462 1.00 0.00 N ATOM 0 H ARG A 58 -1.915 -2.267 7.962 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.121 -3.685 9.604 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.701 -4.015 8.501 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.764 -5.325 7.808 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.627 -6.405 9.819 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.066 -4.958 10.632 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.127 -5.102 11.681 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -3.660 -4.225 10.260 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.743 -6.154 9.449 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -2.635 -7.054 12.175 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -3.358 -8.660 12.323 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.605 -8.230 9.677 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.001 -9.308 10.939 1.00 0.00 H new ATOM 926 N ALA A 59 0.096 -4.299 6.361 1.00 0.00 N ATOM 927 CA ALA A 59 1.020 -4.747 5.308 1.00 0.00 C ATOM 928 C ALA A 59 2.295 -3.896 5.271 1.00 0.00 C ATOM 929 O ALA A 59 3.387 -4.434 5.451 1.00 0.00 O ATOM 930 CB ALA A 59 0.263 -4.725 3.996 1.00 0.00 C ATOM 0 H ALA A 59 -0.818 -3.996 6.023 1.00 0.00 H new ATOM 0 HA ALA A 59 1.364 -5.761 5.510 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.921 -5.053 3.191 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.595 -5.395 4.059 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.083 -3.712 3.792 1.00 0.00 H new ATOM 936 N VAL A 60 2.102 -2.589 5.445 1.00 0.00 N ATOM 937 CA VAL A 60 3.202 -1.609 5.569 1.00 0.00 C ATOM 938 C VAL A 60 3.990 -1.837 6.865 1.00 0.00 C ATOM 939 O VAL A 60 5.200 -1.738 6.862 1.00 0.00 O ATOM 940 CB VAL A 60 2.693 -0.163 5.483 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.785 0.915 5.578 1.00 0.00 C ATOM 942 CG2 VAL A 60 1.978 0.018 4.150 1.00 0.00 C ATOM 0 H VAL A 60 1.175 -2.169 5.505 1.00 0.00 H new ATOM 0 HA VAL A 60 3.874 -1.765 4.725 1.00 0.00 H new ATOM 0 HB VAL A 60 2.041 -0.024 6.345 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.329 1.902 5.507 1.00 0.00 H new ATOM 0 HG12 VAL A 60 4.305 0.823 6.531 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.496 0.785 4.762 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.609 1.041 4.071 1.00 0.00 H new ATOM 0 HG22 VAL A 60 2.673 -0.181 3.334 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.140 -0.676 4.090 1.00 0.00 H new ATOM 952 N ASN A 61 3.328 -2.236 7.947 1.00 0.00 N ATOM 953 CA ASN A 61 3.946 -2.497 9.260 1.00 0.00 C ATOM 954 C ASN A 61 5.060 -3.530 9.156 1.00 0.00 C ATOM 955 O ASN A 61 6.205 -3.259 9.508 1.00 0.00 O ATOM 956 CB ASN A 61 2.893 -3.029 10.226 1.00 0.00 C ATOM 957 CG ASN A 61 3.405 -3.086 11.661 1.00 0.00 C ATOM 958 OD1 ASN A 61 4.317 -3.809 12.014 1.00 0.00 O ATOM 959 ND2 ASN A 61 2.801 -2.257 12.479 1.00 0.00 N ATOM 0 H ASN A 61 2.320 -2.393 7.943 1.00 0.00 H new ATOM 0 HA ASN A 61 4.364 -1.557 9.620 1.00 0.00 H new ATOM 0 HB2 ASN A 61 2.008 -2.394 10.183 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.585 -4.026 9.912 1.00 0.00 H new ATOM 0 HD21 ASN A 61 3.092 -2.201 13.455 1.00 0.00 H new ATOM 0 HD22 ASN A 61 2.040 -1.669 12.139 1.00 0.00 H new ATOM 966 N LEU A 62 4.718 -4.688 8.609 1.00 0.00 N ATOM 967 CA LEU A 62 5.693 -5.769 8.362 1.00 0.00 C ATOM 968 C LEU A 62 6.860 -5.290 7.479 1.00 0.00 C ATOM 969 O LEU A 62 8.019 -5.422 7.858 1.00 0.00 O ATOM 970 CB LEU A 62 4.952 -6.972 7.779 1.00 0.00 C ATOM 971 CG LEU A 62 4.253 -7.879 8.819 1.00 0.00 C ATOM 972 CD1 LEU A 62 5.229 -8.900 9.402 1.00 0.00 C ATOM 973 CD2 LEU A 62 3.453 -7.159 9.915 1.00 0.00 C ATOM 0 H LEU A 62 3.766 -4.915 8.322 1.00 0.00 H new ATOM 0 HA LEU A 62 6.155 -6.074 9.301 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.204 -6.611 7.073 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.660 -7.575 7.211 1.00 0.00 H new ATOM 0 HG LEU A 62 3.484 -8.401 8.249 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.711 -9.524 10.130 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.622 -9.527 8.601 1.00 0.00 H new ATOM 0 HD13 LEU A 62 6.052 -8.379 9.891 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.009 -7.896 10.585 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.118 -6.507 10.482 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.664 -6.562 9.457 1.00 0.00 H new ATOM 985 N LEU A 63 6.510 -4.483 6.472 1.00 0.00 N ATOM 986 CA LEU A 63 7.497 -3.758 5.648 1.00 0.00 C ATOM 987 C LEU A 63 8.327 -2.756 6.449 1.00 0.00 C ATOM 988 O LEU A 63 9.477 -2.541 6.126 1.00 0.00 O ATOM 989 CB LEU A 63 6.818 -3.055 4.459 1.00 0.00 C ATOM 990 CG LEU A 63 7.425 -1.758 3.899 1.00 0.00 C ATOM 991 CD1 LEU A 63 7.261 -1.645 2.392 1.00 0.00 C ATOM 992 CD2 LEU A 63 6.822 -0.533 4.581 1.00 0.00 C ATOM 0 H LEU A 63 5.542 -4.311 6.202 1.00 0.00 H new ATOM 0 HA LEU A 63 8.186 -4.514 5.271 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.769 -3.773 3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.792 -2.835 4.752 1.00 0.00 H new ATOM 0 HG LEU A 63 8.493 -1.798 4.114 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.706 -0.712 2.047 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.758 -2.485 1.908 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.201 -1.656 2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.269 0.371 4.167 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.745 -0.516 4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.021 -0.578 5.652 1.00 0.00 H new ATOM 1004 N SER A 64 7.709 -2.103 7.423 1.00 0.00 N ATOM 1005 CA SER A 64 8.362 -1.094 8.278 1.00 0.00 C ATOM 1006 C SER A 64 9.516 -1.762 9.003 1.00 0.00 C ATOM 1007 O SER A 64 10.631 -1.359 8.741 1.00 0.00 O ATOM 1008 CB SER A 64 7.366 -0.495 9.273 1.00 0.00 C ATOM 1009 OG SER A 64 7.951 0.633 9.935 1.00 0.00 O ATOM 0 H SER A 64 6.727 -2.254 7.653 1.00 0.00 H new ATOM 0 HA SER A 64 8.735 -0.274 7.664 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.458 -0.191 8.752 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.076 -1.247 10.007 1.00 0.00 H new ATOM 0 HG SER A 64 7.306 1.011 10.569 1.00 0.00 H new ATOM 1015 N LEU A 65 9.347 -3.003 9.455 1.00 0.00 N ATOM 1016 CA LEU A 65 10.467 -3.780 10.026 1.00 0.00 C ATOM 1017 C LEU A 65 11.455 -4.284 8.954 1.00 0.00 C ATOM 1018 O LEU A 65 12.631 -4.487 9.218 1.00 0.00 O ATOM 1019 CB LEU A 65 9.926 -4.928 10.876 1.00 0.00 C ATOM 1020 CG LEU A 65 9.014 -4.405 11.991 1.00 0.00 C ATOM 1021 CD1 LEU A 65 8.062 -5.516 12.432 1.00 0.00 C ATOM 1022 CD2 LEU A 65 9.808 -3.824 13.163 1.00 0.00 C ATOM 0 H LEU A 65 8.455 -3.497 9.441 1.00 0.00 H new ATOM 0 HA LEU A 65 11.040 -3.108 10.664 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.372 -5.623 10.245 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.756 -5.485 11.311 1.00 0.00 H new ATOM 0 HG LEU A 65 8.424 -3.577 11.598 1.00 0.00 H new ATOM 0 HD11 LEU A 65 7.413 -5.145 13.225 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.455 -5.833 11.584 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.639 -6.364 12.802 1.00 0.00 H new ATOM 0 HD21 LEU A 65 9.119 -3.466 13.928 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.450 -4.597 13.586 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.422 -2.995 12.811 1.00 0.00 H new ATOM 1034 N ARG A 66 10.955 -4.453 7.730 1.00 0.00 N ATOM 1035 CA ARG A 66 11.742 -4.916 6.565 1.00 0.00 C ATOM 1036 C ARG A 66 12.606 -3.792 5.966 1.00 0.00 C ATOM 1037 O ARG A 66 13.836 -3.841 6.042 1.00 0.00 O ATOM 1038 CB ARG A 66 10.805 -5.536 5.522 1.00 0.00 C ATOM 1039 CG ARG A 66 11.604 -6.467 4.624 1.00 0.00 C ATOM 1040 CD ARG A 66 11.232 -6.341 3.144 1.00 0.00 C ATOM 1041 NE ARG A 66 10.034 -7.125 2.784 1.00 0.00 N ATOM 1042 CZ ARG A 66 9.968 -8.456 2.671 1.00 0.00 C ATOM 1043 NH1 ARG A 66 11.013 -9.237 2.912 1.00 0.00 N ATOM 1044 NH2 ARG A 66 8.830 -9.033 2.292 1.00 0.00 N ATOM 0 H ARG A 66 9.976 -4.272 7.506 1.00 0.00 H new ATOM 0 HA ARG A 66 12.439 -5.682 6.904 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.004 -6.086 6.016 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.334 -4.753 4.927 1.00 0.00 H new ATOM 0 HG2 ARG A 66 12.666 -6.255 4.745 1.00 0.00 H new ATOM 0 HG3 ARG A 66 11.446 -7.496 4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.058 -5.292 2.906 1.00 0.00 H new ATOM 0 HD3 ARG A 66 12.073 -6.671 2.534 1.00 0.00 H new ATOM 0 HE ARG A 66 9.176 -6.603 2.605 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.903 -8.826 3.194 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.926 -10.249 2.816 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.011 -8.460 2.088 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.777 -10.048 2.205 1.00 0.00 H new