USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=12 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 10 TYR OH : rot -30:sc= -1.31! USER MOD Set 1.2: A 53 GLN : amide:sc= -0.675 X(o=-2,f=-2.4) USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.11 USER MOD Set 2.2: A 40 HIS :FLIP no HD1:sc= -1.39 F(o=-2.6,f=-1.5) USER MOD Set 3.1: A 26 GLN :FLIP amide:sc= -8.43! C(o=-14!,f=-9.7!) USER MOD Set 3.2: A 32 CYS SG : rot -165:sc= -1.22 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 31:sc= 0.212 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= -0.132 K(o=-0.13,f=-1.4) USER MOD Single : A 41 THR OG1 : rot -54:sc= -0.219 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0401) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0595 USER MOD Single : A 48 CYS SG : rot 180:sc= -0.0674 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= -0.102 K(o=-0.1,f=-6.2!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.0747 K(o=-0.075,f=-1) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -6.043 4.828 -7.421 1.00 0.00 N ATOM 123 CA TYR A 10 -6.274 4.533 -5.983 1.00 0.00 C ATOM 124 C TYR A 10 -6.852 3.108 -5.843 1.00 0.00 C ATOM 125 O TYR A 10 -7.511 2.619 -6.763 1.00 0.00 O ATOM 126 CB TYR A 10 -7.270 5.558 -5.422 1.00 0.00 C ATOM 127 CG TYR A 10 -7.367 5.584 -3.885 1.00 0.00 C ATOM 128 CD1 TYR A 10 -8.089 4.582 -3.205 1.00 0.00 C ATOM 129 CD2 TYR A 10 -6.728 6.635 -3.193 1.00 0.00 C ATOM 130 CE1 TYR A 10 -8.158 4.604 -1.803 1.00 0.00 C ATOM 131 CE2 TYR A 10 -6.814 6.667 -1.782 1.00 0.00 C ATOM 132 CZ TYR A 10 -7.508 5.636 -1.113 1.00 0.00 C ATOM 133 OH TYR A 10 -7.469 5.566 0.246 1.00 0.00 O ATOM 0 HA TYR A 10 -5.337 4.594 -5.430 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.985 6.550 -5.772 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.258 5.347 -5.832 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.587 3.801 -3.760 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.185 7.399 -3.730 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.702 3.840 -1.267 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.355 7.469 -1.224 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.265 5.097 0.572 1.00 0.00 H new ATOM 143 N ILE A 11 -6.537 2.471 -4.730 1.00 0.00 N ATOM 144 CA ILE A 11 -7.052 1.144 -4.378 1.00 0.00 C ATOM 145 C ILE A 11 -8.591 1.150 -4.397 1.00 0.00 C ATOM 146 O ILE A 11 -9.278 1.439 -3.421 1.00 0.00 O ATOM 147 CB ILE A 11 -6.447 0.626 -3.048 1.00 0.00 C ATOM 148 CG1 ILE A 11 -6.804 -0.830 -2.769 1.00 0.00 C ATOM 149 CG2 ILE A 11 -6.883 1.418 -1.817 1.00 0.00 C ATOM 150 CD1 ILE A 11 -6.514 -1.783 -3.930 1.00 0.00 C ATOM 0 H ILE A 11 -5.907 2.860 -4.029 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.730 0.427 -5.133 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.375 0.746 -3.202 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.251 -1.166 -1.892 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.864 -0.891 -2.520 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.417 0.994 -0.928 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.576 2.458 -1.926 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.967 1.368 -1.718 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.797 -2.797 -3.648 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.088 -1.476 -4.804 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.450 -1.756 -4.166 1.00 0.00 H new ATOM 162 N GLN A 12 -9.098 0.835 -5.577 1.00 0.00 N ATOM 163 CA GLN A 12 -10.546 0.766 -5.833 1.00 0.00 C ATOM 164 C GLN A 12 -11.225 -0.262 -4.909 1.00 0.00 C ATOM 165 O GLN A 12 -12.431 -0.177 -4.667 1.00 0.00 O ATOM 166 CB GLN A 12 -10.797 0.478 -7.313 1.00 0.00 C ATOM 167 CG GLN A 12 -10.425 -0.942 -7.720 1.00 0.00 C ATOM 168 CD GLN A 12 -10.160 -1.057 -9.216 1.00 0.00 C ATOM 169 OE1 GLN A 12 -11.035 -1.311 -10.034 1.00 0.00 O ATOM 170 NE2 GLN A 12 -8.915 -0.879 -9.579 1.00 0.00 N ATOM 0 H GLN A 12 -8.525 0.618 -6.392 1.00 0.00 H new ATOM 0 HA GLN A 12 -10.997 1.731 -5.601 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.850 0.649 -7.536 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.225 1.183 -7.916 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.538 -1.256 -7.170 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.230 -1.622 -7.441 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.205 -0.668 -8.878 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.655 -0.951 -10.563 1.00 0.00 H new ATOM 179 N THR A 13 -10.397 -1.183 -4.417 1.00 0.00 N ATOM 180 CA THR A 13 -10.789 -2.282 -3.522 1.00 0.00 C ATOM 181 C THR A 13 -9.695 -2.629 -2.499 1.00 0.00 C ATOM 182 O THR A 13 -8.727 -3.308 -2.837 1.00 0.00 O ATOM 183 CB THR A 13 -11.303 -3.475 -4.345 1.00 0.00 C ATOM 184 OG1 THR A 13 -12.702 -3.219 -4.472 1.00 0.00 O ATOM 185 CG2 THR A 13 -11.097 -4.894 -3.787 1.00 0.00 C ATOM 0 H THR A 13 -9.401 -1.189 -4.635 1.00 0.00 H new ATOM 0 HA THR A 13 -11.623 -1.953 -2.902 1.00 0.00 H new ATOM 0 HB THR A 13 -10.721 -3.512 -5.266 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.858 -2.252 -4.486 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.514 -5.623 -4.483 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.031 -5.083 -3.658 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.600 -4.983 -2.824 1.00 0.00 H new ATOM 193 N PRO A 14 -9.863 -2.147 -1.271 1.00 0.00 N ATOM 194 CA PRO A 14 -8.929 -2.454 -0.182 1.00 0.00 C ATOM 195 C PRO A 14 -8.983 -3.912 0.247 1.00 0.00 C ATOM 196 O PRO A 14 -9.975 -4.377 0.808 1.00 0.00 O ATOM 197 CB PRO A 14 -9.330 -1.500 0.948 1.00 0.00 C ATOM 198 CG PRO A 14 -10.712 -0.946 0.639 1.00 0.00 C ATOM 199 CD PRO A 14 -10.925 -1.218 -0.847 1.00 0.00 C ATOM 0 HA PRO A 14 -7.893 -2.313 -0.490 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.336 -2.025 1.903 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.607 -0.689 1.035 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.477 -1.434 1.243 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.767 0.121 0.857 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.910 -1.652 -1.022 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.878 -0.292 -1.419 1.00 0.00 H new ATOM 207 N LEU A 15 -7.925 -4.637 -0.080 1.00 0.00 N ATOM 208 CA LEU A 15 -7.854 -6.086 0.213 1.00 0.00 C ATOM 209 C LEU A 15 -7.010 -6.387 1.464 1.00 0.00 C ATOM 210 O LEU A 15 -6.112 -5.613 1.770 1.00 0.00 O ATOM 211 CB LEU A 15 -7.386 -6.854 -1.033 1.00 0.00 C ATOM 212 CG LEU A 15 -6.160 -6.266 -1.717 1.00 0.00 C ATOM 213 CD1 LEU A 15 -5.216 -7.412 -2.026 1.00 0.00 C ATOM 214 CD2 LEU A 15 -6.557 -5.584 -3.034 1.00 0.00 C ATOM 0 H LEU A 15 -7.100 -4.261 -0.547 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.856 -6.439 0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.168 -7.883 -0.749 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.205 -6.888 -1.751 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.692 -5.526 -1.068 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.324 -7.026 -2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.932 -7.910 -1.099 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.713 -8.125 -2.683 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.669 -5.169 -3.511 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.017 -6.316 -3.698 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.267 -4.783 -2.829 1.00 0.00 H new ATOM 226 N PRO A 16 -7.275 -7.456 2.231 1.00 0.00 N ATOM 227 CA PRO A 16 -6.521 -7.712 3.470 1.00 0.00 C ATOM 228 C PRO A 16 -5.056 -8.022 3.152 1.00 0.00 C ATOM 229 O PRO A 16 -4.755 -8.600 2.105 1.00 0.00 O ATOM 230 CB PRO A 16 -7.239 -8.893 4.128 1.00 0.00 C ATOM 231 CG PRO A 16 -7.943 -9.622 2.987 1.00 0.00 C ATOM 232 CD PRO A 16 -8.188 -8.570 1.907 1.00 0.00 C ATOM 0 HA PRO A 16 -6.495 -6.850 4.137 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.533 -9.549 4.637 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.954 -8.551 4.877 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.328 -10.437 2.606 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -8.882 -10.062 3.324 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.982 -8.971 0.914 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.227 -8.240 1.909 1.00 0.00 H new ATOM 240 N SER A 17 -4.169 -7.713 4.101 1.00 0.00 N ATOM 241 CA SER A 17 -2.720 -8.034 4.003 1.00 0.00 C ATOM 242 C SER A 17 -2.407 -9.508 3.703 1.00 0.00 C ATOM 243 O SER A 17 -1.377 -9.818 3.110 1.00 0.00 O ATOM 244 CB SER A 17 -1.957 -7.620 5.254 1.00 0.00 C ATOM 245 OG SER A 17 -2.454 -8.360 6.377 1.00 0.00 O ATOM 0 H SER A 17 -4.423 -7.233 4.964 1.00 0.00 H new ATOM 0 HA SER A 17 -2.386 -7.450 3.145 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.891 -7.807 5.123 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.074 -6.550 5.428 1.00 0.00 H new ATOM 0 HG SER A 17 -1.964 -8.098 7.184 1.00 0.00 H new ATOM 251 N ARG A 18 -3.398 -10.361 3.932 1.00 0.00 N ATOM 252 CA ARG A 18 -3.403 -11.784 3.537 1.00 0.00 C ATOM 253 C ARG A 18 -3.219 -12.008 2.027 1.00 0.00 C ATOM 254 O ARG A 18 -2.866 -13.104 1.589 1.00 0.00 O ATOM 255 CB ARG A 18 -4.703 -12.436 3.984 1.00 0.00 C ATOM 256 CG ARG A 18 -4.685 -12.643 5.500 1.00 0.00 C ATOM 257 CD ARG A 18 -6.060 -13.073 5.985 1.00 0.00 C ATOM 258 NE ARG A 18 -6.452 -12.178 7.088 1.00 0.00 N ATOM 259 CZ ARG A 18 -7.666 -12.103 7.639 1.00 0.00 C ATOM 260 NH1 ARG A 18 -8.666 -12.854 7.202 1.00 0.00 N ATOM 261 NH2 ARG A 18 -7.891 -11.256 8.632 1.00 0.00 N ATOM 0 H ARG A 18 -4.253 -10.082 4.413 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.545 -12.241 4.031 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.550 -11.810 3.703 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.833 -13.393 3.479 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.945 -13.399 5.763 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.388 -11.720 5.997 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.785 -13.018 5.173 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.038 -14.109 6.324 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.732 -11.561 7.464 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.516 -13.505 6.431 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.586 -12.782 7.637 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -7.137 -10.661 8.976 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.818 -11.198 9.053 1.00 0.00 H new ATOM 275 N ALA A 19 -3.507 -10.964 1.249 1.00 0.00 N ATOM 276 CA ALA A 19 -3.303 -10.975 -0.209 1.00 0.00 C ATOM 277 C ALA A 19 -2.137 -10.066 -0.632 1.00 0.00 C ATOM 278 O ALA A 19 -1.823 -9.981 -1.811 1.00 0.00 O ATOM 279 CB ALA A 19 -4.631 -10.553 -0.850 1.00 0.00 C ATOM 0 H ALA A 19 -3.887 -10.087 1.606 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.022 -11.972 -0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.526 -10.547 -1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.413 -11.257 -0.565 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.900 -9.554 -0.506 1.00 0.00 H new ATOM 285 N ILE A 20 -1.425 -9.505 0.337 1.00 0.00 N ATOM 286 CA ILE A 20 -0.265 -8.627 0.109 1.00 0.00 C ATOM 287 C ILE A 20 0.988 -9.437 0.441 1.00 0.00 C ATOM 288 O ILE A 20 1.285 -9.743 1.590 1.00 0.00 O ATOM 289 CB ILE A 20 -0.404 -7.354 0.959 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.454 -6.402 0.382 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.933 -6.602 1.089 1.00 0.00 C ATOM 292 CD1 ILE A 20 -2.918 -6.805 0.503 1.00 0.00 C ATOM 0 H ILE A 20 -1.635 -9.645 1.325 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.200 -8.293 -0.927 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.723 -7.684 1.948 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.332 -5.434 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.232 -6.259 -0.675 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.790 -5.709 1.697 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.670 -7.250 1.563 1.00 0.00 H new ATOM 0 HG23 ILE A 20 1.286 -6.314 0.099 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.545 -6.037 0.051 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.078 -7.753 -0.011 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.179 -6.915 1.555 1.00 0.00 H new ATOM 304 N VAL A 21 1.723 -9.668 -0.634 1.00 0.00 N ATOM 305 CA VAL A 21 3.001 -10.409 -0.567 1.00 0.00 C ATOM 306 C VAL A 21 4.210 -9.460 -0.410 1.00 0.00 C ATOM 307 O VAL A 21 5.075 -9.690 0.424 1.00 0.00 O ATOM 308 CB VAL A 21 3.169 -11.393 -1.729 1.00 0.00 C ATOM 309 CG1 VAL A 21 2.173 -12.557 -1.590 1.00 0.00 C ATOM 310 CG2 VAL A 21 3.055 -10.788 -3.132 1.00 0.00 C ATOM 0 H VAL A 21 1.468 -9.358 -1.572 1.00 0.00 H new ATOM 0 HA VAL A 21 2.965 -11.018 0.337 1.00 0.00 H new ATOM 0 HB VAL A 21 4.199 -11.740 -1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.303 -13.249 -2.422 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.354 -13.081 -0.651 1.00 0.00 H new ATOM 0 HG13 VAL A 21 1.155 -12.168 -1.598 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.190 -11.571 -3.878 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.071 -10.336 -3.254 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.823 -10.026 -3.263 1.00 0.00 H new ATOM 320 N GLY A 22 4.171 -8.364 -1.166 1.00 0.00 N ATOM 321 CA GLY A 22 5.225 -7.346 -1.161 1.00 0.00 C ATOM 322 C GLY A 22 4.576 -5.982 -1.361 1.00 0.00 C ATOM 323 O GLY A 22 3.467 -5.895 -1.896 1.00 0.00 O ATOM 0 H GLY A 22 3.403 -8.154 -1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.772 -7.371 -0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.946 -7.543 -1.954 1.00 0.00 H new ATOM 327 N PHE A 23 5.135 -4.991 -0.700 1.00 0.00 N ATOM 328 CA PHE A 23 4.654 -3.612 -0.805 1.00 0.00 C ATOM 329 C PHE A 23 5.710 -2.585 -0.383 1.00 0.00 C ATOM 330 O PHE A 23 6.729 -2.942 0.203 1.00 0.00 O ATOM 331 CB PHE A 23 3.362 -3.427 0.000 1.00 0.00 C ATOM 332 CG PHE A 23 3.568 -3.568 1.492 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.770 -4.857 2.038 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.509 -2.409 2.274 1.00 0.00 C ATOM 335 CE1 PHE A 23 3.944 -4.998 3.421 1.00 0.00 C ATOM 336 CE2 PHE A 23 3.649 -2.558 3.668 1.00 0.00 C ATOM 337 CZ PHE A 23 3.877 -3.850 4.208 1.00 0.00 C ATOM 0 H PHE A 23 5.933 -5.108 -0.075 1.00 0.00 H new ATOM 0 HA PHE A 23 4.442 -3.430 -1.859 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.947 -2.442 -0.212 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.627 -4.161 -0.330 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.790 -5.724 1.395 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.362 -1.437 1.826 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.124 -5.967 3.863 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.583 -1.698 4.318 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.004 -3.948 5.276 1.00 0.00 H new ATOM 347 N THR A 24 5.373 -1.323 -0.616 1.00 0.00 N ATOM 348 CA THR A 24 6.291 -0.206 -0.355 1.00 0.00 C ATOM 349 C THR A 24 5.487 1.035 0.068 1.00 0.00 C ATOM 350 O THR A 24 4.270 1.116 -0.075 1.00 0.00 O ATOM 351 CB THR A 24 7.133 0.067 -1.619 1.00 0.00 C ATOM 352 OG1 THR A 24 7.289 -1.126 -2.394 1.00 0.00 O ATOM 353 CG2 THR A 24 8.523 0.586 -1.223 1.00 0.00 C ATOM 0 H THR A 24 4.466 -1.040 -0.988 1.00 0.00 H new ATOM 0 HA THR A 24 6.970 -0.458 0.459 1.00 0.00 H new ATOM 0 HB THR A 24 6.611 0.816 -2.215 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.824 -0.931 -3.191 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.110 0.776 -2.122 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.418 1.511 -0.656 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.029 -0.160 -0.610 1.00 0.00 H new ATOM 361 N ARG A 25 6.223 1.993 0.627 1.00 0.00 N ATOM 362 CA ARG A 25 5.639 3.264 1.101 1.00 0.00 C ATOM 363 C ARG A 25 5.644 4.298 -0.011 1.00 0.00 C ATOM 364 O ARG A 25 6.554 4.335 -0.842 1.00 0.00 O ATOM 365 CB ARG A 25 6.415 3.841 2.277 1.00 0.00 C ATOM 366 CG ARG A 25 6.498 2.844 3.426 1.00 0.00 C ATOM 367 CD ARG A 25 6.840 3.564 4.723 1.00 0.00 C ATOM 368 NE ARG A 25 5.595 3.844 5.463 1.00 0.00 N ATOM 369 CZ ARG A 25 5.527 4.507 6.615 1.00 0.00 C ATOM 370 NH1 ARG A 25 6.630 4.937 7.216 1.00 0.00 N ATOM 371 NH2 ARG A 25 4.369 4.727 7.197 1.00 0.00 N ATOM 0 H ARG A 25 7.231 1.921 0.767 1.00 0.00 H new ATOM 0 HA ARG A 25 4.620 3.040 1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.420 4.112 1.954 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.932 4.756 2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.548 2.320 3.532 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.255 2.090 3.209 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.507 2.951 5.329 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.367 4.494 4.509 1.00 0.00 H new ATOM 0 HE ARG A 25 4.721 3.504 5.062 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.542 4.760 6.795 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.565 5.444 8.099 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.509 4.388 6.766 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.331 5.236 8.080 1.00 0.00 H new ATOM 385 N GLN A 26 4.625 5.143 0.006 1.00 0.00 N ATOM 386 CA GLN A 26 4.520 6.238 -0.966 1.00 0.00 C ATOM 387 C GLN A 26 4.071 7.503 -0.260 1.00 0.00 C ATOM 388 O GLN A 26 2.979 7.593 0.298 1.00 0.00 O ATOM 389 CB GLN A 26 3.511 5.890 -2.059 1.00 0.00 C ATOM 390 CG GLN A 26 3.727 6.678 -3.343 1.00 0.00 C ATOM 391 CD GLN A 26 2.554 6.385 -4.290 1.00 0.00 C ATOM 392 OE1 GLN A 26 1.386 6.801 -3.865 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 2.673 5.893 -5.405 1.00 0.00 N flip ATOM 0 H GLN A 26 3.858 5.098 0.677 1.00 0.00 H new ATOM 0 HA GLN A 26 5.498 6.392 -1.422 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.575 4.824 -2.279 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.503 6.079 -1.689 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.785 7.745 -3.129 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.671 6.395 -3.808 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.587 5.572 -5.726 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.859 5.804 -6.013 1.00 0.00 H new ATOM 402 N MET A 27 5.025 8.406 -0.201 1.00 0.00 N ATOM 403 CA MET A 27 4.837 9.718 0.440 1.00 0.00 C ATOM 404 C MET A 27 4.314 10.733 -0.598 1.00 0.00 C ATOM 405 O MET A 27 4.486 10.559 -1.802 1.00 0.00 O ATOM 406 CB MET A 27 6.148 10.245 1.056 1.00 0.00 C ATOM 407 CG MET A 27 7.039 9.165 1.688 1.00 0.00 C ATOM 408 SD MET A 27 8.235 8.522 0.458 1.00 0.00 S ATOM 409 CE MET A 27 8.755 7.002 1.236 1.00 0.00 C ATOM 0 H MET A 27 5.957 8.266 -0.591 1.00 0.00 H new ATOM 0 HA MET A 27 4.111 9.595 1.244 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.717 10.759 0.281 1.00 0.00 H new ATOM 0 HB3 MET A 27 5.904 10.987 1.817 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.574 9.580 2.542 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.421 8.350 2.065 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.485 6.500 0.601 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.207 7.224 2.203 1.00 0.00 H new ATOM 0 HE3 MET A 27 7.891 6.353 1.379 1.00 0.00 H new ATOM 419 N ALA A 28 3.706 11.791 -0.070 1.00 0.00 N ATOM 420 CA ALA A 28 3.169 12.902 -0.864 1.00 0.00 C ATOM 421 C ALA A 28 4.262 13.938 -1.147 1.00 0.00 C ATOM 422 O ALA A 28 4.680 14.657 -0.232 1.00 0.00 O ATOM 423 CB ALA A 28 2.028 13.542 -0.087 1.00 0.00 C ATOM 0 H ALA A 28 3.568 11.907 0.934 1.00 0.00 H new ATOM 0 HA ALA A 28 2.806 12.527 -1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.616 14.371 -0.662 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.249 12.801 0.091 1.00 0.00 H new ATOM 0 HB3 ALA A 28 2.401 13.913 0.868 1.00 0.00 H new ATOM 429 N ASP A 29 4.860 13.821 -2.331 1.00 0.00 N ATOM 430 CA ASP A 29 5.957 14.700 -2.805 1.00 0.00 C ATOM 431 C ASP A 29 6.485 14.292 -4.180 1.00 0.00 C ATOM 432 O ASP A 29 6.665 15.138 -5.043 1.00 0.00 O ATOM 433 CB ASP A 29 7.171 14.743 -1.873 1.00 0.00 C ATOM 434 CG ASP A 29 7.294 16.064 -1.087 1.00 0.00 C ATOM 435 OD1 ASP A 29 6.510 16.991 -1.346 1.00 0.00 O ATOM 436 OD2 ASP A 29 8.274 16.118 -0.314 1.00 0.00 O ATOM 0 H ASP A 29 4.600 13.104 -3.009 1.00 0.00 H new ATOM 0 HA ASP A 29 5.486 15.682 -2.839 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.108 13.914 -1.168 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.076 14.593 -2.461 1.00 0.00 H new ATOM 442 N GLU A 30 6.892 13.022 -4.257 1.00 0.00 N ATOM 443 CA GLU A 30 7.494 12.437 -5.473 1.00 0.00 C ATOM 444 C GLU A 30 6.492 12.463 -6.649 1.00 0.00 C ATOM 445 O GLU A 30 5.613 13.322 -6.697 1.00 0.00 O ATOM 446 CB GLU A 30 8.004 11.047 -5.081 1.00 0.00 C ATOM 447 CG GLU A 30 9.237 10.679 -5.918 1.00 0.00 C ATOM 448 CD GLU A 30 10.306 10.004 -5.050 1.00 0.00 C ATOM 449 OE1 GLU A 30 9.996 8.930 -4.494 1.00 0.00 O ATOM 450 OE2 GLU A 30 11.399 10.610 -4.950 1.00 0.00 O ATOM 0 H GLU A 30 6.816 12.364 -3.481 1.00 0.00 H new ATOM 0 HA GLU A 30 8.340 13.016 -5.845 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.257 11.030 -4.021 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.218 10.307 -5.233 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.945 10.011 -6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.650 11.577 -6.378 1.00 0.00 H new ATOM 457 N ALA A 31 6.525 11.450 -7.521 1.00 0.00 N ATOM 458 CA ALA A 31 5.530 11.289 -8.604 1.00 0.00 C ATOM 459 C ALA A 31 4.081 11.313 -8.091 1.00 0.00 C ATOM 460 O ALA A 31 3.152 11.700 -8.805 1.00 0.00 O ATOM 461 CB ALA A 31 5.818 9.989 -9.355 1.00 0.00 C ATOM 0 H ALA A 31 7.235 10.718 -7.503 1.00 0.00 H new ATOM 0 HA ALA A 31 5.626 12.140 -9.278 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.089 9.862 -10.155 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.821 10.029 -9.780 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.750 9.148 -8.665 1.00 0.00 H new ATOM 467 N CYS A 32 3.929 10.998 -6.800 1.00 0.00 N ATOM 468 CA CYS A 32 2.668 11.121 -6.072 1.00 0.00 C ATOM 469 C CYS A 32 2.626 12.374 -5.211 1.00 0.00 C ATOM 470 O CYS A 32 3.571 12.696 -4.493 1.00 0.00 O ATOM 471 CB CYS A 32 2.439 9.869 -5.234 1.00 0.00 C ATOM 472 SG CYS A 32 1.448 8.633 -6.140 1.00 0.00 S ATOM 0 H CYS A 32 4.694 10.645 -6.225 1.00 0.00 H new ATOM 0 HA CYS A 32 1.862 11.217 -6.799 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.399 9.435 -4.956 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.931 10.137 -4.308 1.00 0.00 H new ATOM 0 HG CYS A 32 1.007 7.736 -5.308 1.00 0.00 H new ATOM 477 N ASP A 33 1.453 12.989 -5.258 1.00 0.00 N ATOM 478 CA ASP A 33 1.151 14.175 -4.427 1.00 0.00 C ATOM 479 C ASP A 33 0.390 13.795 -3.144 1.00 0.00 C ATOM 480 O ASP A 33 0.151 14.647 -2.295 1.00 0.00 O ATOM 481 CB ASP A 33 0.331 15.172 -5.251 1.00 0.00 C ATOM 482 CG ASP A 33 0.114 16.515 -4.553 1.00 0.00 C ATOM 483 OD1 ASP A 33 -1.017 16.699 -4.041 1.00 0.00 O ATOM 484 OD2 ASP A 33 1.054 17.325 -4.604 1.00 0.00 O ATOM 0 H ASP A 33 0.684 12.695 -5.861 1.00 0.00 H new ATOM 0 HA ASP A 33 2.094 14.629 -4.123 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.834 15.344 -6.202 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.639 14.730 -5.479 1.00 0.00 H new ATOM 490 N ILE A 34 -0.001 12.533 -3.062 1.00 0.00 N ATOM 491 CA ILE A 34 -0.753 11.991 -1.915 1.00 0.00 C ATOM 492 C ILE A 34 -0.023 10.736 -1.417 1.00 0.00 C ATOM 493 O ILE A 34 0.693 10.045 -2.156 1.00 0.00 O ATOM 494 CB ILE A 34 -2.225 11.714 -2.278 1.00 0.00 C ATOM 495 CG1 ILE A 34 -2.329 10.605 -3.339 1.00 0.00 C ATOM 496 CG2 ILE A 34 -2.903 13.046 -2.660 1.00 0.00 C ATOM 497 CD1 ILE A 34 -3.735 10.260 -3.868 1.00 0.00 C ATOM 0 H ILE A 34 0.190 11.843 -3.788 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.788 12.726 -1.111 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.772 11.321 -1.421 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.710 10.893 -4.189 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.894 9.697 -2.921 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.946 12.862 -2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.855 13.734 -1.816 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.388 13.484 -3.515 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.660 9.464 -4.608 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.364 9.929 -3.041 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.177 11.143 -4.329 1.00 0.00 H new ATOM 509 N ASN A 35 -0.204 10.498 -0.131 1.00 0.00 N ATOM 510 CA ASN A 35 0.398 9.333 0.523 1.00 0.00 C ATOM 511 C ASN A 35 -0.419 8.091 0.132 1.00 0.00 C ATOM 512 O ASN A 35 -1.638 8.113 0.154 1.00 0.00 O ATOM 513 CB ASN A 35 0.379 9.546 2.033 1.00 0.00 C ATOM 514 CG ASN A 35 1.106 10.803 2.490 1.00 0.00 C ATOM 515 OD1 ASN A 35 0.660 11.921 2.301 1.00 0.00 O ATOM 516 ND2 ASN A 35 2.245 10.629 3.125 1.00 0.00 N ATOM 0 H ASN A 35 -0.760 11.089 0.487 1.00 0.00 H new ATOM 0 HA ASN A 35 1.433 9.196 0.209 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.657 9.595 2.370 1.00 0.00 H new ATOM 0 HB3 ASN A 35 0.831 8.681 2.517 1.00 0.00 H new ATOM 0 HD21 ASN A 35 2.767 11.436 3.466 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.606 9.687 3.276 1.00 0.00 H new ATOM 523 N ALA A 36 0.288 7.056 -0.295 1.00 0.00 N ATOM 524 CA ALA A 36 -0.341 5.768 -0.627 1.00 0.00 C ATOM 525 C ALA A 36 0.616 4.606 -0.362 1.00 0.00 C ATOM 526 O ALA A 36 1.740 4.819 0.089 1.00 0.00 O ATOM 527 CB ALA A 36 -0.867 5.749 -2.065 1.00 0.00 C ATOM 0 H ALA A 36 1.300 7.074 -0.423 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.203 5.643 0.028 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.324 4.782 -2.272 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.610 6.536 -2.191 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.041 5.916 -2.757 1.00 0.00 H new ATOM 533 N ILE A 37 0.054 3.414 -0.306 1.00 0.00 N ATOM 534 CA ILE A 37 0.835 2.220 0.030 1.00 0.00 C ATOM 535 C ILE A 37 0.806 1.307 -1.176 1.00 0.00 C ATOM 536 O ILE A 37 -0.249 0.787 -1.520 1.00 0.00 O ATOM 537 CB ILE A 37 0.293 1.528 1.275 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.107 2.535 2.418 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.142 0.310 1.666 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.339 3.378 2.797 1.00 0.00 C ATOM 0 H ILE A 37 -0.934 3.238 -0.486 1.00 0.00 H new ATOM 0 HA ILE A 37 1.863 2.495 0.267 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.696 1.130 1.046 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.701 3.214 2.146 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.219 1.990 3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.722 -0.155 2.558 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.143 -0.410 0.848 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.164 0.629 1.870 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.082 4.050 3.615 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.149 2.719 3.110 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.659 3.962 1.934 1.00 0.00 H new ATOM 552 N ILE A 38 1.961 1.313 -1.826 1.00 0.00 N ATOM 553 CA ILE A 38 2.202 0.511 -3.028 1.00 0.00 C ATOM 554 C ILE A 38 2.209 -0.971 -2.688 1.00 0.00 C ATOM 555 O ILE A 38 3.216 -1.487 -2.244 1.00 0.00 O ATOM 556 CB ILE A 38 3.487 1.027 -3.707 1.00 0.00 C ATOM 557 CG1 ILE A 38 3.066 2.082 -4.705 1.00 0.00 C ATOM 558 CG2 ILE A 38 4.353 0.034 -4.480 1.00 0.00 C ATOM 559 CD1 ILE A 38 3.751 3.351 -4.233 1.00 0.00 C ATOM 0 H ILE A 38 2.763 1.874 -1.538 1.00 0.00 H new ATOM 0 HA ILE A 38 1.395 0.622 -3.752 1.00 0.00 H new ATOM 0 HB ILE A 38 4.111 1.356 -2.876 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.375 1.817 -5.716 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.983 2.200 -4.724 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.217 0.552 -4.896 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.692 -0.754 -3.807 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.769 -0.405 -5.289 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.499 4.172 -4.904 1.00 0.00 H new ATOM 0 HD12 ILE A 38 3.416 3.591 -3.224 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.831 3.203 -4.231 1.00 0.00 H new ATOM 571 N PHE A 39 1.040 -1.595 -2.806 1.00 0.00 N ATOM 572 CA PHE A 39 0.859 -3.035 -2.570 1.00 0.00 C ATOM 573 C PHE A 39 1.106 -3.850 -3.829 1.00 0.00 C ATOM 574 O PHE A 39 0.866 -3.381 -4.930 1.00 0.00 O ATOM 575 CB PHE A 39 -0.531 -3.331 -2.013 1.00 0.00 C ATOM 576 CG PHE A 39 -0.677 -2.808 -0.591 1.00 0.00 C ATOM 577 CD1 PHE A 39 0.065 -3.464 0.408 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.642 -1.839 -0.246 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.178 -3.208 1.759 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.876 -1.571 1.123 1.00 0.00 C ATOM 581 CZ PHE A 39 -1.164 -2.269 2.110 1.00 0.00 C ATOM 0 H PHE A 39 0.180 -1.115 -3.071 1.00 0.00 H new ATOM 0 HA PHE A 39 1.601 -3.331 -1.829 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.287 -2.873 -2.651 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.710 -4.406 -2.028 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.830 -4.173 0.127 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.191 -1.312 -1.012 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.384 -3.724 2.524 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.605 -0.827 1.409 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.376 -2.083 3.153 1.00 0.00 H new ATOM 591 N HIS A 40 1.610 -5.057 -3.651 1.00 0.00 N ATOM 592 CA HIS A 40 1.920 -5.964 -4.770 1.00 0.00 C ATOM 593 C HIS A 40 1.397 -7.332 -4.357 1.00 0.00 C ATOM 594 O HIS A 40 1.991 -8.030 -3.533 1.00 0.00 O ATOM 595 CB HIS A 40 3.422 -6.070 -5.022 1.00 0.00 C ATOM 596 CG HIS A 40 4.097 -4.712 -5.091 1.00 0.00 C ATOM 597 ND1 HIS A 40 5.007 -4.242 -4.247 1.00 0.00 N flip ATOM 598 CD2 HIS A 40 3.920 -3.813 -6.048 1.00 0.00 C flip ATOM 599 CE1 HIS A 40 5.387 -3.049 -4.670 1.00 0.00 C flip ATOM 600 NE2 HIS A 40 4.752 -2.812 -5.806 1.00 0.00 N flip ATOM 0 H HIS A 40 1.820 -5.447 -2.732 1.00 0.00 H new ATOM 0 HA HIS A 40 1.465 -5.590 -5.687 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.880 -6.660 -4.228 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.594 -6.605 -5.956 1.00 0.00 H new ATOM 0 HD2 HIS A 40 3.226 -3.884 -6.872 1.00 0.00 H new ATOM 0 HE1 HIS A 40 6.087 -2.389 -4.179 1.00 0.00 H new ATOM 0 HE2 HIS A 40 4.882 -1.992 -6.399 1.00 0.00 H new ATOM 609 N THR A 41 0.131 -7.479 -4.663 1.00 0.00 N ATOM 610 CA THR A 41 -0.600 -8.714 -4.342 1.00 0.00 C ATOM 611 C THR A 41 -0.054 -9.874 -5.204 1.00 0.00 C ATOM 612 O THR A 41 0.921 -9.713 -5.954 1.00 0.00 O ATOM 613 CB THR A 41 -2.110 -8.525 -4.522 1.00 0.00 C ATOM 614 OG1 THR A 41 -2.439 -8.779 -5.883 1.00 0.00 O ATOM 615 CG2 THR A 41 -2.628 -7.150 -4.084 1.00 0.00 C ATOM 0 H THR A 41 -0.428 -6.768 -5.134 1.00 0.00 H new ATOM 0 HA THR A 41 -0.442 -8.963 -3.293 1.00 0.00 H new ATOM 0 HB THR A 41 -2.607 -9.235 -3.861 1.00 0.00 H new ATOM 0 HG1 THR A 41 -1.884 -8.217 -6.464 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.705 -7.099 -4.244 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.411 -6.999 -3.026 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.137 -6.373 -4.669 1.00 0.00 H new ATOM 623 N LYS A 42 -0.712 -11.027 -5.141 1.00 0.00 N ATOM 624 CA LYS A 42 -0.334 -12.176 -5.970 1.00 0.00 C ATOM 625 C LYS A 42 -1.144 -12.237 -7.295 1.00 0.00 C ATOM 626 O LYS A 42 -0.759 -12.931 -8.236 1.00 0.00 O ATOM 627 CB LYS A 42 -0.449 -13.458 -5.131 1.00 0.00 C ATOM 628 CG LYS A 42 0.277 -14.650 -5.768 1.00 0.00 C ATOM 629 CD LYS A 42 -0.727 -15.664 -6.313 1.00 0.00 C ATOM 630 CE LYS A 42 -0.038 -16.748 -7.131 1.00 0.00 C ATOM 631 NZ LYS A 42 -1.064 -17.641 -7.697 1.00 0.00 N ATOM 0 H LYS A 42 -1.509 -11.195 -4.527 1.00 0.00 H new ATOM 0 HA LYS A 42 0.704 -12.066 -6.285 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.038 -13.276 -4.138 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.502 -13.708 -4.999 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.923 -14.301 -6.574 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.920 -15.128 -5.029 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.270 -16.121 -5.485 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.463 -15.152 -6.933 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.554 -16.300 -7.929 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.650 -17.314 -6.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -0.604 -18.386 -8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -1.610 -18.076 -6.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.703 -17.093 -8.307 1.00 0.00 H new ATOM 645 N LYS A 43 -2.228 -11.467 -7.352 1.00 0.00 N ATOM 646 CA LYS A 43 -3.096 -11.396 -8.542 1.00 0.00 C ATOM 647 C LYS A 43 -3.644 -9.983 -8.797 1.00 0.00 C ATOM 648 O LYS A 43 -4.833 -9.772 -9.075 1.00 0.00 O ATOM 649 CB LYS A 43 -4.196 -12.465 -8.392 1.00 0.00 C ATOM 650 CG LYS A 43 -4.645 -12.932 -9.768 1.00 0.00 C ATOM 651 CD LYS A 43 -5.347 -14.292 -9.686 1.00 0.00 C ATOM 652 CE LYS A 43 -5.702 -14.836 -11.070 1.00 0.00 C ATOM 653 NZ LYS A 43 -4.514 -15.258 -11.818 1.00 0.00 N ATOM 0 H LYS A 43 -2.535 -10.874 -6.581 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.512 -11.611 -9.437 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.820 -13.310 -7.815 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -5.043 -12.055 -7.842 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.321 -12.196 -10.203 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.783 -13.004 -10.431 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.701 -15.003 -9.171 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -6.255 -14.196 -9.090 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.382 -15.681 -10.963 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.232 -14.070 -11.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.807 -15.758 -12.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.951 -14.422 -12.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.940 -15.894 -11.228 1.00 0.00 H new ATOM 667 N ARG A 44 -2.764 -9.006 -8.625 1.00 0.00 N ATOM 668 CA ARG A 44 -3.080 -7.579 -8.820 1.00 0.00 C ATOM 669 C ARG A 44 -1.757 -6.818 -8.768 1.00 0.00 C ATOM 670 O ARG A 44 -0.945 -6.981 -7.863 1.00 0.00 O ATOM 671 CB ARG A 44 -3.977 -7.044 -7.693 1.00 0.00 C ATOM 672 CG ARG A 44 -4.972 -5.976 -8.131 1.00 0.00 C ATOM 673 CD ARG A 44 -5.783 -5.521 -6.918 1.00 0.00 C ATOM 674 NE ARG A 44 -7.219 -5.460 -7.260 1.00 0.00 N ATOM 675 CZ ARG A 44 -8.065 -6.486 -7.306 1.00 0.00 C ATOM 676 NH1 ARG A 44 -7.678 -7.727 -7.032 1.00 0.00 N ATOM 677 NH2 ARG A 44 -9.328 -6.293 -7.655 1.00 0.00 N ATOM 0 H ARG A 44 -1.798 -9.173 -8.343 1.00 0.00 H new ATOM 0 HA ARG A 44 -3.603 -7.451 -9.768 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.527 -7.878 -7.256 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.344 -6.633 -6.906 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -4.445 -5.129 -8.570 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -5.635 -6.373 -8.900 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -5.628 -6.210 -6.088 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -5.438 -4.541 -6.587 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.600 -4.540 -7.483 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.708 -7.914 -6.778 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -8.351 -8.492 -7.076 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -9.655 -5.356 -7.890 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -9.974 -7.082 -7.689 1.00 0.00 H new ATOM 691 N LYS A 45 -1.595 -6.022 -9.815 1.00 0.00 N ATOM 692 CA LYS A 45 -0.430 -5.132 -9.971 1.00 0.00 C ATOM 693 C LYS A 45 -0.340 -4.138 -8.800 1.00 0.00 C ATOM 694 O LYS A 45 -1.134 -4.196 -7.856 1.00 0.00 O ATOM 695 CB LYS A 45 -0.578 -4.436 -11.323 1.00 0.00 C ATOM 696 CG LYS A 45 0.661 -4.730 -12.179 1.00 0.00 C ATOM 697 CD LYS A 45 0.501 -4.224 -13.616 1.00 0.00 C ATOM 698 CE LYS A 45 1.888 -4.034 -14.219 1.00 0.00 C ATOM 699 NZ LYS A 45 1.838 -4.236 -15.679 1.00 0.00 N ATOM 0 H LYS A 45 -2.261 -5.967 -10.585 1.00 0.00 H new ATOM 0 HA LYS A 45 0.504 -5.693 -9.951 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.477 -4.787 -11.830 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.691 -3.361 -11.182 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.534 -4.262 -11.725 1.00 0.00 H new ATOM 0 HG3 LYS A 45 0.846 -5.804 -12.192 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -0.074 -4.937 -14.207 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.049 -3.283 -13.627 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.256 -3.033 -13.995 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.588 -4.739 -13.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 2.788 -4.104 -16.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 1.506 -5.200 -15.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 1.185 -3.547 -16.103 1.00 0.00 H new ATOM 713 N SER A 46 0.674 -3.277 -8.846 1.00 0.00 N ATOM 714 CA SER A 46 0.889 -2.242 -7.820 1.00 0.00 C ATOM 715 C SER A 46 -0.410 -1.518 -7.443 1.00 0.00 C ATOM 716 O SER A 46 -1.188 -1.087 -8.295 1.00 0.00 O ATOM 717 CB SER A 46 1.934 -1.208 -8.237 1.00 0.00 C ATOM 718 OG SER A 46 2.286 -1.368 -9.615 1.00 0.00 O ATOM 0 H SER A 46 1.371 -3.271 -9.590 1.00 0.00 H new ATOM 0 HA SER A 46 1.261 -2.780 -6.948 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.545 -0.204 -8.071 1.00 0.00 H new ATOM 0 HB3 SER A 46 2.823 -1.312 -7.615 1.00 0.00 H new ATOM 0 HG SER A 46 2.955 -0.695 -9.862 1.00 0.00 H new ATOM 724 N VAL A 47 -0.694 -1.590 -6.153 1.00 0.00 N ATOM 725 CA VAL A 47 -1.918 -1.024 -5.576 1.00 0.00 C ATOM 726 C VAL A 47 -1.514 0.205 -4.773 1.00 0.00 C ATOM 727 O VAL A 47 -0.638 0.124 -3.933 1.00 0.00 O ATOM 728 CB VAL A 47 -2.619 -2.123 -4.768 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.241 -1.692 -3.435 1.00 0.00 C ATOM 730 CG2 VAL A 47 -3.626 -2.843 -5.665 1.00 0.00 C ATOM 0 H VAL A 47 -0.086 -2.042 -5.469 1.00 0.00 H new ATOM 0 HA VAL A 47 -2.642 -0.691 -6.320 1.00 0.00 H new ATOM 0 HB VAL A 47 -1.831 -2.806 -4.452 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.707 -2.553 -2.956 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.464 -1.290 -2.784 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -3.995 -0.926 -3.616 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.127 -3.625 -5.095 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -4.365 -2.129 -6.028 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.105 -3.289 -6.512 1.00 0.00 H new ATOM 740 N CYS A 48 -2.238 1.283 -4.968 1.00 0.00 N ATOM 741 CA CYS A 48 -1.976 2.504 -4.184 1.00 0.00 C ATOM 742 C CYS A 48 -3.103 2.788 -3.203 1.00 0.00 C ATOM 743 O CYS A 48 -4.210 3.208 -3.532 1.00 0.00 O ATOM 744 CB CYS A 48 -1.751 3.729 -5.065 1.00 0.00 C ATOM 745 SG CYS A 48 -2.841 3.738 -6.521 1.00 0.00 S ATOM 0 H CYS A 48 -3.000 1.357 -5.643 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.057 2.311 -3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.923 4.632 -4.479 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -0.711 3.754 -5.391 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.608 4.802 -7.231 1.00 0.00 H new ATOM 750 N ALA A 49 -2.753 2.526 -1.960 1.00 0.00 N ATOM 751 CA ALA A 49 -3.736 2.641 -0.884 1.00 0.00 C ATOM 752 C ALA A 49 -3.369 3.697 0.148 1.00 0.00 C ATOM 753 O ALA A 49 -2.374 3.551 0.848 1.00 0.00 O ATOM 754 CB ALA A 49 -3.809 1.249 -0.276 1.00 0.00 C ATOM 0 H ALA A 49 -1.820 2.238 -1.666 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.701 2.975 -1.265 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.528 1.247 0.543 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.125 0.536 -1.037 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.827 0.965 0.102 1.00 0.00 H new ATOM 760 N ASP A 50 -4.198 4.737 0.271 1.00 0.00 N ATOM 761 CA ASP A 50 -3.891 5.827 1.220 1.00 0.00 C ATOM 762 C ASP A 50 -3.659 5.264 2.637 1.00 0.00 C ATOM 763 O ASP A 50 -4.446 4.413 3.065 1.00 0.00 O ATOM 764 CB ASP A 50 -5.024 6.853 1.252 1.00 0.00 C ATOM 765 CG ASP A 50 -4.569 8.310 1.295 1.00 0.00 C ATOM 766 OD1 ASP A 50 -4.131 8.804 0.239 1.00 0.00 O ATOM 767 OD2 ASP A 50 -4.862 8.964 2.315 1.00 0.00 O ATOM 0 H ASP A 50 -5.064 4.853 -0.255 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.980 6.320 0.881 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.651 6.709 0.372 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.648 6.656 2.123 1.00 0.00 H new ATOM 773 N PRO A 51 -2.581 5.698 3.320 1.00 0.00 N ATOM 774 CA PRO A 51 -2.206 5.256 4.665 1.00 0.00 C ATOM 775 C PRO A 51 -3.109 5.816 5.754 1.00 0.00 C ATOM 776 O PRO A 51 -2.657 6.317 6.783 1.00 0.00 O ATOM 777 CB PRO A 51 -0.724 5.584 4.840 1.00 0.00 C ATOM 778 CG PRO A 51 -0.506 6.764 3.900 1.00 0.00 C ATOM 779 CD PRO A 51 -1.558 6.629 2.820 1.00 0.00 C ATOM 0 HA PRO A 51 -2.352 4.181 4.772 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -0.490 5.845 5.872 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.092 4.737 4.574 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.609 7.711 4.430 1.00 0.00 H new ATOM 0 HG3 PRO A 51 0.497 6.745 3.474 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -2.000 7.599 2.591 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -1.115 6.254 1.897 1.00 0.00 H new ATOM 787 N LYS A 52 -4.407 5.696 5.492 1.00 0.00 N ATOM 788 CA LYS A 52 -5.464 6.254 6.363 1.00 0.00 C ATOM 789 C LYS A 52 -6.549 5.212 6.646 1.00 0.00 C ATOM 790 O LYS A 52 -7.734 5.505 6.820 1.00 0.00 O ATOM 791 CB LYS A 52 -6.083 7.496 5.686 1.00 0.00 C ATOM 792 CG LYS A 52 -5.081 8.550 5.188 1.00 0.00 C ATOM 793 CD LYS A 52 -4.101 9.024 6.258 1.00 0.00 C ATOM 794 CE LYS A 52 -4.040 10.554 6.322 1.00 0.00 C ATOM 795 NZ LYS A 52 -2.979 11.078 5.452 1.00 0.00 N ATOM 0 H LYS A 52 -4.767 5.210 4.671 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.018 6.541 7.315 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.685 7.164 4.840 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.762 7.972 6.393 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -4.518 8.136 4.351 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.632 9.410 4.807 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.401 8.629 7.229 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.108 8.627 6.046 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.001 10.972 6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.862 10.871 7.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.960 12.116 5.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.061 10.696 5.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.164 10.794 4.469 1.00 0.00 H new ATOM 809 N GLN A 53 -6.136 3.951 6.595 1.00 0.00 N ATOM 810 CA GLN A 53 -7.049 2.815 6.745 1.00 0.00 C ATOM 811 C GLN A 53 -6.443 1.861 7.782 1.00 0.00 C ATOM 812 O GLN A 53 -5.223 1.780 7.872 1.00 0.00 O ATOM 813 CB GLN A 53 -7.161 2.083 5.412 1.00 0.00 C ATOM 814 CG GLN A 53 -7.388 2.999 4.207 1.00 0.00 C ATOM 815 CD GLN A 53 -8.683 2.722 3.447 1.00 0.00 C ATOM 816 OE1 GLN A 53 -9.697 2.259 3.959 1.00 0.00 O ATOM 817 NE2 GLN A 53 -8.640 2.990 2.165 1.00 0.00 N ATOM 0 H GLN A 53 -5.163 3.684 6.449 1.00 0.00 H new ATOM 0 HA GLN A 53 -8.036 3.156 7.059 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -6.250 1.507 5.249 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.983 1.369 5.471 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.394 4.034 4.548 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -6.547 2.894 3.521 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -7.790 3.375 1.753 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -9.456 2.814 1.579 1.00 0.00 H new ATOM 826 N ASN A 54 -7.298 1.024 8.328 1.00 0.00 N ATOM 827 CA ASN A 54 -6.910 -0.025 9.285 1.00 0.00 C ATOM 828 C ASN A 54 -6.131 -1.195 8.660 1.00 0.00 C ATOM 829 O ASN A 54 -5.126 -1.639 9.202 1.00 0.00 O ATOM 830 CB ASN A 54 -8.134 -0.557 10.041 1.00 0.00 C ATOM 831 CG ASN A 54 -9.270 -1.033 9.110 1.00 0.00 C ATOM 832 OD1 ASN A 54 -9.232 -0.969 7.890 1.00 0.00 O ATOM 833 ND2 ASN A 54 -10.360 -1.410 9.715 1.00 0.00 N ATOM 0 H ASN A 54 -8.298 1.041 8.127 1.00 0.00 H new ATOM 0 HA ASN A 54 -6.226 0.462 9.980 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -7.826 -1.385 10.679 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -8.515 0.226 10.697 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -11.187 -1.654 9.170 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -10.386 -1.462 10.733 1.00 0.00 H new ATOM 840 N TRP A 55 -6.549 -1.576 7.462 1.00 0.00 N ATOM 841 CA TRP A 55 -5.933 -2.654 6.679 1.00 0.00 C ATOM 842 C TRP A 55 -4.556 -2.224 6.140 1.00 0.00 C ATOM 843 O TRP A 55 -3.546 -2.880 6.388 1.00 0.00 O ATOM 844 CB TRP A 55 -6.880 -3.073 5.537 1.00 0.00 C ATOM 845 CG TRP A 55 -6.937 -2.093 4.358 1.00 0.00 C ATOM 846 CD1 TRP A 55 -7.714 -1.013 4.259 1.00 0.00 C ATOM 847 CD2 TRP A 55 -6.145 -2.132 3.220 1.00 0.00 C ATOM 848 NE1 TRP A 55 -7.430 -0.359 3.135 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.507 -1.021 2.442 1.00 0.00 C ATOM 850 CE3 TRP A 55 -5.266 -3.111 2.706 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -6.039 -0.902 1.112 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.831 -3.005 1.373 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.219 -1.909 0.583 1.00 0.00 C ATOM 0 H TRP A 55 -7.342 -1.140 6.991 1.00 0.00 H new ATOM 0 HA TRP A 55 -5.771 -3.516 7.326 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.569 -4.049 5.165 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.885 -3.192 5.942 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -8.460 -0.715 4.981 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.858 0.521 2.847 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.933 -3.929 3.328 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.310 -0.046 0.512 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.195 -3.770 0.954 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.882 -1.842 -0.441 1.00 0.00 H new ATOM 864 N VAL A 56 -4.538 -1.022 5.585 1.00 0.00 N ATOM 865 CA VAL A 56 -3.307 -0.367 5.100 1.00 0.00 C ATOM 866 C VAL A 56 -2.336 -0.199 6.255 1.00 0.00 C ATOM 867 O VAL A 56 -1.243 -0.745 6.179 1.00 0.00 O ATOM 868 CB VAL A 56 -3.643 0.955 4.419 1.00 0.00 C ATOM 869 CG1 VAL A 56 -2.540 1.991 4.455 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.848 0.696 2.950 1.00 0.00 C ATOM 0 H VAL A 56 -5.378 -0.459 5.452 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.822 -0.991 4.349 1.00 0.00 H new ATOM 0 HB VAL A 56 -4.511 1.334 4.958 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.873 2.895 3.946 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.296 2.227 5.491 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.655 1.598 3.954 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -4.090 1.632 2.446 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.936 0.279 2.523 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.667 -0.010 2.816 1.00 0.00 H new ATOM 880 N LYS A 57 -2.739 0.591 7.243 1.00 0.00 N ATOM 881 CA LYS A 57 -1.901 0.882 8.421 1.00 0.00 C ATOM 882 C LYS A 57 -1.379 -0.430 9.006 1.00 0.00 C ATOM 883 O LYS A 57 -0.229 -0.436 9.405 1.00 0.00 O ATOM 884 CB LYS A 57 -2.622 1.717 9.478 1.00 0.00 C ATOM 885 CG LYS A 57 -3.523 0.892 10.394 1.00 0.00 C ATOM 886 CD LYS A 57 -4.275 1.701 11.442 1.00 0.00 C ATOM 887 CE LYS A 57 -4.959 0.700 12.374 1.00 0.00 C ATOM 888 NZ LYS A 57 -5.665 1.454 13.408 1.00 0.00 N ATOM 0 H LYS A 57 -3.650 1.050 7.259 1.00 0.00 H new ATOM 0 HA LYS A 57 -1.062 1.494 8.090 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -1.882 2.240 10.084 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.222 2.479 8.981 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -4.247 0.354 9.781 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.915 0.142 10.900 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -3.591 2.341 11.999 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.010 2.354 10.971 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.656 0.075 11.816 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -4.223 0.034 12.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.140 0.794 14.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -4.985 2.033 13.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -6.373 2.073 12.964 1.00 0.00 H new ATOM 902 N ARG A 58 -2.162 -1.504 8.962 1.00 0.00 N ATOM 903 CA ARG A 58 -1.733 -2.847 9.400 1.00 0.00 C ATOM 904 C ARG A 58 -0.587 -3.418 8.560 1.00 0.00 C ATOM 905 O ARG A 58 0.460 -3.772 9.100 1.00 0.00 O ATOM 906 CB ARG A 58 -2.878 -3.840 9.366 1.00 0.00 C ATOM 907 CG ARG A 58 -3.422 -4.089 10.765 1.00 0.00 C ATOM 908 CD ARG A 58 -3.846 -5.547 10.806 1.00 0.00 C ATOM 909 NE ARG A 58 -4.376 -5.866 12.142 1.00 0.00 N ATOM 910 CZ ARG A 58 -4.744 -7.076 12.552 1.00 0.00 C ATOM 911 NH1 ARG A 58 -4.618 -8.143 11.787 1.00 0.00 N ATOM 912 NH2 ARG A 58 -5.243 -7.225 13.776 1.00 0.00 N ATOM 0 H ARG A 58 -3.122 -1.476 8.620 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.382 -2.708 10.423 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -3.674 -3.462 8.724 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.537 -4.780 8.931 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.662 -3.884 11.519 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -4.266 -3.433 10.976 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.605 -5.738 10.047 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.997 -6.191 10.577 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.468 -5.097 12.806 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -4.228 -8.055 10.849 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.911 -9.057 12.134 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.340 -6.416 14.389 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.529 -8.149 14.101 1.00 0.00 H new ATOM 926 N ALA A 59 -0.774 -3.410 7.247 1.00 0.00 N ATOM 927 CA ALA A 59 0.266 -3.876 6.325 1.00 0.00 C ATOM 928 C ALA A 59 1.517 -2.992 6.397 1.00 0.00 C ATOM 929 O ALA A 59 2.586 -3.478 6.749 1.00 0.00 O ATOM 930 CB ALA A 59 -0.345 -3.923 4.930 1.00 0.00 C ATOM 0 H ALA A 59 -1.629 -3.089 6.793 1.00 0.00 H new ATOM 0 HA ALA A 59 0.607 -4.874 6.602 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.404 -4.267 4.216 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -1.192 -4.609 4.927 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.685 -2.926 4.648 1.00 0.00 H new ATOM 936 N VAL A 60 1.286 -1.673 6.419 1.00 0.00 N ATOM 937 CA VAL A 60 2.332 -0.655 6.618 1.00 0.00 C ATOM 938 C VAL A 60 2.990 -0.830 7.987 1.00 0.00 C ATOM 939 O VAL A 60 4.181 -0.664 8.105 1.00 0.00 O ATOM 940 CB VAL A 60 1.773 0.768 6.484 1.00 0.00 C ATOM 941 CG1 VAL A 60 2.814 1.893 6.639 1.00 0.00 C ATOM 942 CG2 VAL A 60 1.184 0.901 5.099 1.00 0.00 C ATOM 0 H VAL A 60 0.355 -1.275 6.298 1.00 0.00 H new ATOM 0 HA VAL A 60 3.079 -0.796 5.837 1.00 0.00 H new ATOM 0 HB VAL A 60 1.052 0.889 7.292 1.00 0.00 H new ATOM 0 HG11 VAL A 60 2.324 2.860 6.528 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.274 1.830 7.625 1.00 0.00 H new ATOM 0 HG13 VAL A 60 3.582 1.786 5.873 1.00 0.00 H new ATOM 0 HG21 VAL A 60 0.777 1.904 4.971 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.961 0.727 4.355 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.388 0.167 4.970 1.00 0.00 H new ATOM 952 N ASN A 61 2.237 -1.197 9.005 1.00 0.00 N ATOM 953 CA ASN A 61 2.733 -1.391 10.378 1.00 0.00 C ATOM 954 C ASN A 61 3.878 -2.414 10.425 1.00 0.00 C ATOM 955 O ASN A 61 4.996 -2.079 10.804 1.00 0.00 O ATOM 956 CB ASN A 61 1.601 -1.858 11.289 1.00 0.00 C ATOM 957 CG ASN A 61 2.014 -1.972 12.751 1.00 0.00 C ATOM 958 OD1 ASN A 61 3.099 -1.642 13.185 1.00 0.00 O ATOM 959 ND2 ASN A 61 1.115 -2.516 13.540 1.00 0.00 N ATOM 0 H ASN A 61 1.237 -1.376 8.911 1.00 0.00 H new ATOM 0 HA ASN A 61 3.114 -0.431 10.726 1.00 0.00 H new ATOM 0 HB2 ASN A 61 0.767 -1.161 11.207 1.00 0.00 H new ATOM 0 HB3 ASN A 61 1.242 -2.827 10.943 1.00 0.00 H new ATOM 0 HD21 ASN A 61 1.326 -2.665 14.527 1.00 0.00 H new ATOM 0 HD22 ASN A 61 0.207 -2.790 13.166 1.00 0.00 H new ATOM 966 N LEU A 62 3.597 -3.611 9.928 1.00 0.00 N ATOM 967 CA LEU A 62 4.636 -4.653 9.798 1.00 0.00 C ATOM 968 C LEU A 62 5.869 -4.162 9.009 1.00 0.00 C ATOM 969 O LEU A 62 6.986 -4.258 9.499 1.00 0.00 O ATOM 970 CB LEU A 62 4.086 -5.934 9.166 1.00 0.00 C ATOM 971 CG LEU A 62 3.375 -6.781 10.225 1.00 0.00 C ATOM 972 CD1 LEU A 62 1.875 -6.501 10.241 1.00 0.00 C ATOM 973 CD2 LEU A 62 3.611 -8.261 9.913 1.00 0.00 C ATOM 0 H LEU A 62 2.671 -3.894 9.608 1.00 0.00 H new ATOM 0 HA LEU A 62 4.957 -4.880 10.815 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.392 -5.684 8.364 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.899 -6.505 8.718 1.00 0.00 H new ATOM 0 HG LEU A 62 3.779 -6.526 11.205 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.398 -7.117 11.003 1.00 0.00 H new ATOM 0 HD12 LEU A 62 1.704 -5.448 10.466 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.450 -6.737 9.265 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.109 -8.875 10.661 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.212 -8.493 8.926 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.681 -8.470 9.930 1.00 0.00 H new ATOM 985 N LEU A 63 5.593 -3.386 7.963 1.00 0.00 N ATOM 986 CA LEU A 63 6.641 -2.672 7.205 1.00 0.00 C ATOM 987 C LEU A 63 7.329 -1.579 8.034 1.00 0.00 C ATOM 988 O LEU A 63 8.528 -1.428 7.964 1.00 0.00 O ATOM 989 CB LEU A 63 6.013 -2.115 5.935 1.00 0.00 C ATOM 990 CG LEU A 63 6.581 -0.829 5.334 1.00 0.00 C ATOM 991 CD1 LEU A 63 6.544 -0.833 3.811 1.00 0.00 C ATOM 992 CD2 LEU A 63 5.879 0.391 5.910 1.00 0.00 C ATOM 0 H LEU A 63 4.648 -3.229 7.612 1.00 0.00 H new ATOM 0 HA LEU A 63 7.435 -3.373 6.947 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.071 -2.890 5.171 1.00 0.00 H new ATOM 0 HB3 LEU A 63 4.955 -1.946 6.137 1.00 0.00 H new ATOM 0 HG LEU A 63 7.633 -0.778 5.614 1.00 0.00 H new ATOM 0 HD11 LEU A 63 6.958 0.102 3.435 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.134 -1.669 3.435 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.513 -0.935 3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.299 1.295 5.468 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.814 0.338 5.685 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.020 0.416 6.991 1.00 0.00 H new ATOM 1004 N SER A 64 6.633 -0.840 8.881 1.00 0.00 N ATOM 1005 CA SER A 64 7.228 0.195 9.740 1.00 0.00 C ATOM 1006 C SER A 64 8.345 -0.380 10.632 1.00 0.00 C ATOM 1007 O SER A 64 9.335 0.282 10.896 1.00 0.00 O ATOM 1008 CB SER A 64 6.117 0.830 10.590 1.00 0.00 C ATOM 1009 OG SER A 64 6.587 1.989 11.258 1.00 0.00 O ATOM 0 H SER A 64 5.625 -0.936 9.000 1.00 0.00 H new ATOM 0 HA SER A 64 7.690 0.956 9.111 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.271 1.091 9.953 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.755 0.107 11.321 1.00 0.00 H new ATOM 0 HG SER A 64 5.862 2.376 11.791 1.00 0.00 H new ATOM 1015 N LEU A 65 8.246 -1.691 10.866 1.00 0.00 N ATOM 1016 CA LEU A 65 9.285 -2.486 11.545 1.00 0.00 C ATOM 1017 C LEU A 65 10.386 -3.005 10.590 1.00 0.00 C ATOM 1018 O LEU A 65 11.543 -3.135 10.983 1.00 0.00 O ATOM 1019 CB LEU A 65 8.621 -3.639 12.303 1.00 0.00 C ATOM 1020 CG LEU A 65 7.630 -3.133 13.361 1.00 0.00 C ATOM 1021 CD1 LEU A 65 6.656 -4.239 13.742 1.00 0.00 C ATOM 1022 CD2 LEU A 65 8.354 -2.574 14.594 1.00 0.00 C ATOM 0 H LEU A 65 7.434 -2.242 10.588 1.00 0.00 H new ATOM 0 HA LEU A 65 9.798 -1.827 12.245 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.100 -4.285 11.597 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.388 -4.246 12.785 1.00 0.00 H new ATOM 0 HG LEU A 65 7.062 -2.310 12.927 1.00 0.00 H new ATOM 0 HD11 LEU A 65 5.959 -3.867 14.493 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.102 -4.557 12.858 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.208 -5.086 14.148 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.620 -2.226 15.320 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.965 -3.357 15.043 1.00 0.00 H new ATOM 0 HD23 LEU A 65 8.992 -1.742 14.295 1.00 0.00 H new ATOM 1034 N ARG A 66 10.017 -3.256 9.328 1.00 0.00 N ATOM 1035 CA ARG A 66 10.909 -3.729 8.242 1.00 0.00 C ATOM 1036 C ARG A 66 10.583 -3.071 6.872 1.00 0.00 C ATOM 1037 O ARG A 66 10.199 -3.713 5.893 1.00 0.00 O ATOM 1038 CB ARG A 66 10.832 -5.260 8.227 1.00 0.00 C ATOM 1039 CG ARG A 66 9.416 -5.758 7.929 1.00 0.00 C ATOM 1040 CD ARG A 66 9.020 -7.021 8.683 1.00 0.00 C ATOM 1041 NE ARG A 66 7.651 -7.377 8.280 1.00 0.00 N ATOM 1042 CZ ARG A 66 7.280 -7.912 7.100 1.00 0.00 C ATOM 1043 NH1 ARG A 66 8.146 -8.144 6.127 1.00 0.00 N ATOM 1044 NH2 ARG A 66 6.001 -8.187 6.880 1.00 0.00 N ATOM 0 H ARG A 66 9.054 -3.133 9.015 1.00 0.00 H new ATOM 0 HA ARG A 66 11.938 -3.423 8.432 1.00 0.00 H new ATOM 0 HB2 ARG A 66 11.519 -5.651 7.477 1.00 0.00 H new ATOM 0 HB3 ARG A 66 11.158 -5.649 9.191 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.707 -4.967 8.173 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.328 -5.946 6.859 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.709 -7.834 8.454 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.070 -6.855 9.759 1.00 0.00 H new ATOM 0 HE ARG A 66 6.911 -7.202 8.959 1.00 0.00 H new ATOM 0 HH11 ARG A 66 9.132 -7.917 6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.828 -8.550 5.247 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.306 -7.993 7.601 1.00 0.00 H new ATOM 0 HH22 ARG A 66 5.712 -8.592 5.989 1.00 0.00 H new