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 26 GLN :FLIP amide:sc= -3.23! C(o=-7.7!,f=-4.3!) USER MOD Set 1.2: A 32 CYS SG : rot -122:sc= -1.05! USER MOD Set 1.3: A 48 CYS SG : rot 171:sc= 0.00108 USER MOD Set 2.1: A 24 THR OG1 : rot 89:sc= -0.0298 USER MOD Set 2.2: A 40 HIS : no HE2:sc= -3.85! C(o=-3.9!,f=-3.9!) USER MOD Set 3.1: A 10 TYR OH : rot -86:sc= -1.44! USER MOD Set 3.2: A 53 GLN : amide:sc= 0.41 K(o=-1,f=-8.7!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 34:sc= 0.203 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl 153:sc= -0.0668 (180deg=-0.308) USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot -6:sc= -1.25 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= 0.109 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= -0.329 K(o=-0.33,f=-3.3!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.175 K(o=-0.17,f=-1.5) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -5.865 4.869 -7.296 1.00 0.00 N ATOM 123 CA TYR A 10 -6.104 4.513 -5.887 1.00 0.00 C ATOM 124 C TYR A 10 -6.736 3.105 -5.769 1.00 0.00 C ATOM 125 O TYR A 10 -7.161 2.490 -6.749 1.00 0.00 O ATOM 126 CB TYR A 10 -7.003 5.577 -5.248 1.00 0.00 C ATOM 127 CG TYR A 10 -7.050 5.538 -3.714 1.00 0.00 C ATOM 128 CD1 TYR A 10 -5.938 6.031 -2.997 1.00 0.00 C ATOM 129 CD2 TYR A 10 -8.176 5.004 -3.052 1.00 0.00 C ATOM 130 CE1 TYR A 10 -5.957 5.995 -1.588 1.00 0.00 C ATOM 131 CE2 TYR A 10 -8.189 4.955 -1.644 1.00 0.00 C ATOM 132 CZ TYR A 10 -7.087 5.459 -0.934 1.00 0.00 C ATOM 133 OH TYR A 10 -7.081 5.428 0.428 1.00 0.00 O ATOM 0 HA TYR A 10 -5.152 4.483 -5.357 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.658 6.562 -5.563 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.016 5.456 -5.632 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.083 6.431 -3.522 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.019 4.637 -3.619 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.120 6.371 -1.018 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.034 4.536 -1.118 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.637 4.610 0.735 1.00 0.00 H new ATOM 143 N ILE A 11 -6.872 2.663 -4.541 1.00 0.00 N ATOM 144 CA ILE A 11 -7.477 1.367 -4.219 1.00 0.00 C ATOM 145 C ILE A 11 -8.983 1.575 -4.034 1.00 0.00 C ATOM 146 O ILE A 11 -9.491 1.816 -2.940 1.00 0.00 O ATOM 147 CB ILE A 11 -6.745 0.710 -3.041 1.00 0.00 C ATOM 148 CG1 ILE A 11 -7.175 -0.744 -2.844 1.00 0.00 C ATOM 149 CG2 ILE A 11 -6.939 1.449 -1.710 1.00 0.00 C ATOM 150 CD1 ILE A 11 -7.067 -1.609 -4.101 1.00 0.00 C ATOM 0 H ILE A 11 -6.567 3.188 -3.722 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.363 0.649 -5.031 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.691 0.759 -3.313 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.564 -1.188 -2.058 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.207 -0.761 -2.493 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.394 0.929 -0.922 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.562 2.467 -1.801 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.000 1.476 -1.460 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.391 -2.624 -3.873 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.701 -1.193 -4.884 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.032 -1.627 -4.443 1.00 0.00 H new ATOM 162 N GLN A 12 -9.673 1.499 -5.160 1.00 0.00 N ATOM 163 CA GLN A 12 -11.142 1.552 -5.139 1.00 0.00 C ATOM 164 C GLN A 12 -11.777 0.466 -4.264 1.00 0.00 C ATOM 165 O GLN A 12 -12.894 0.653 -3.774 1.00 0.00 O ATOM 166 CB GLN A 12 -11.736 1.505 -6.539 1.00 0.00 C ATOM 167 CG GLN A 12 -11.957 2.921 -7.084 1.00 0.00 C ATOM 168 CD GLN A 12 -13.277 2.980 -7.842 1.00 0.00 C ATOM 169 OE1 GLN A 12 -13.446 2.442 -8.934 1.00 0.00 O ATOM 170 NE2 GLN A 12 -14.268 3.612 -7.255 1.00 0.00 N ATOM 0 H GLN A 12 -9.259 1.402 -6.087 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.383 2.515 -4.688 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -11.070 0.955 -7.203 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -12.683 0.966 -6.519 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.965 3.639 -6.264 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.135 3.199 -7.744 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -14.123 4.057 -6.349 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -15.182 3.658 -7.706 1.00 0.00 H new ATOM 179 N THR A 13 -10.983 -0.566 -3.975 1.00 0.00 N ATOM 180 CA THR A 13 -11.356 -1.706 -3.127 1.00 0.00 C ATOM 181 C THR A 13 -10.168 -2.279 -2.328 1.00 0.00 C ATOM 182 O THR A 13 -9.343 -2.992 -2.885 1.00 0.00 O ATOM 183 CB THR A 13 -12.148 -2.743 -3.943 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.510 -2.339 -3.794 1.00 0.00 O ATOM 185 CG2 THR A 13 -12.001 -4.231 -3.565 1.00 0.00 C ATOM 0 H THR A 13 -10.031 -0.636 -4.335 1.00 0.00 H new ATOM 0 HA THR A 13 -12.030 -1.350 -2.348 1.00 0.00 H new ATOM 0 HB THR A 13 -11.751 -2.734 -4.958 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.558 -1.361 -3.744 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.618 -4.837 -4.228 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.958 -4.531 -3.665 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.323 -4.378 -2.534 1.00 0.00 H new ATOM 193 N PRO A 14 -10.093 -1.930 -1.036 1.00 0.00 N ATOM 194 CA PRO A 14 -9.053 -2.455 -0.142 1.00 0.00 C ATOM 195 C PRO A 14 -9.236 -3.943 0.113 1.00 0.00 C ATOM 196 O PRO A 14 -10.356 -4.443 0.198 1.00 0.00 O ATOM 197 CB PRO A 14 -9.182 -1.654 1.137 1.00 0.00 C ATOM 198 CG PRO A 14 -10.506 -0.903 1.107 1.00 0.00 C ATOM 199 CD PRO A 14 -10.981 -0.971 -0.349 1.00 0.00 C ATOM 0 HA PRO A 14 -8.060 -2.355 -0.580 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.141 -2.315 2.003 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.352 -0.954 1.231 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.232 -1.361 1.779 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.379 0.130 1.431 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.020 -1.297 -0.403 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.930 0.011 -0.820 1.00 0.00 H new ATOM 207 N LEU A 15 -8.110 -4.637 0.210 1.00 0.00 N ATOM 208 CA LEU A 15 -8.132 -6.092 0.449 1.00 0.00 C ATOM 209 C LEU A 15 -7.218 -6.523 1.604 1.00 0.00 C ATOM 210 O LEU A 15 -6.436 -5.715 2.071 1.00 0.00 O ATOM 211 CB LEU A 15 -7.905 -6.850 -0.876 1.00 0.00 C ATOM 212 CG LEU A 15 -6.945 -6.158 -1.845 1.00 0.00 C ATOM 213 CD1 LEU A 15 -5.838 -7.145 -2.163 1.00 0.00 C ATOM 214 CD2 LEU A 15 -7.694 -5.791 -3.118 1.00 0.00 C ATOM 0 H LEU A 15 -7.177 -4.232 0.130 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.125 -6.373 0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.519 -7.844 -0.650 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.866 -6.986 -1.372 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.533 -5.248 -1.409 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.130 -6.687 -2.854 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.321 -7.421 -1.244 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.266 -8.037 -2.620 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.013 -5.297 -3.811 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.090 -6.695 -3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.516 -5.117 -2.875 1.00 0.00 H new ATOM 226 N PRO A 16 -7.397 -7.691 2.226 1.00 0.00 N ATOM 227 CA PRO A 16 -6.554 -8.060 3.378 1.00 0.00 C ATOM 228 C PRO A 16 -5.128 -8.368 2.935 1.00 0.00 C ATOM 229 O PRO A 16 -4.930 -8.963 1.867 1.00 0.00 O ATOM 230 CB PRO A 16 -7.274 -9.233 4.020 1.00 0.00 C ATOM 231 CG PRO A 16 -8.132 -9.847 2.916 1.00 0.00 C ATOM 232 CD PRO A 16 -8.418 -8.719 1.937 1.00 0.00 C ATOM 0 HA PRO A 16 -6.431 -7.254 4.101 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.564 -9.960 4.414 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.890 -8.904 4.857 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.609 -10.668 2.425 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.057 -10.256 3.322 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.348 -9.065 0.906 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.425 -8.324 2.074 1.00 0.00 H new ATOM 240 N SER A 17 -4.161 -8.028 3.780 1.00 0.00 N ATOM 241 CA SER A 17 -2.724 -8.302 3.537 1.00 0.00 C ATOM 242 C SER A 17 -2.400 -9.786 3.268 1.00 0.00 C ATOM 243 O SER A 17 -1.456 -10.086 2.544 1.00 0.00 O ATOM 244 CB SER A 17 -1.816 -7.815 4.666 1.00 0.00 C ATOM 245 OG SER A 17 -2.100 -8.545 5.856 1.00 0.00 O ATOM 0 H SER A 17 -4.339 -7.550 4.663 1.00 0.00 H new ATOM 0 HA SER A 17 -2.519 -7.731 2.631 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.770 -7.946 4.388 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.969 -6.749 4.836 1.00 0.00 H new ATOM 0 HG SER A 17 -1.516 -8.233 6.578 1.00 0.00 H new ATOM 251 N ARG A 18 -3.359 -10.644 3.617 1.00 0.00 N ATOM 252 CA ARG A 18 -3.354 -12.088 3.293 1.00 0.00 C ATOM 253 C ARG A 18 -3.294 -12.361 1.775 1.00 0.00 C ATOM 254 O ARG A 18 -3.020 -13.482 1.339 1.00 0.00 O ATOM 255 CB ARG A 18 -4.559 -12.765 3.967 1.00 0.00 C ATOM 256 CG ARG A 18 -5.913 -12.531 3.274 1.00 0.00 C ATOM 257 CD ARG A 18 -6.224 -13.618 2.241 1.00 0.00 C ATOM 258 NE ARG A 18 -6.955 -13.087 1.086 1.00 0.00 N ATOM 259 CZ ARG A 18 -7.757 -13.797 0.286 1.00 0.00 C ATOM 260 NH1 ARG A 18 -7.991 -15.082 0.534 1.00 0.00 N ATOM 261 NH2 ARG A 18 -8.334 -13.240 -0.759 1.00 0.00 N ATOM 0 H ARG A 18 -4.183 -10.357 4.145 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.439 -12.526 3.692 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.373 -13.838 4.014 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.628 -12.408 4.995 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.704 -12.506 4.023 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.906 -11.557 2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.293 -14.073 1.903 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.812 -14.407 2.711 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.842 -12.095 0.876 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.557 -15.533 1.340 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.604 -15.617 -0.081 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -8.171 -12.255 -0.967 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.943 -13.794 -1.361 1.00 0.00 H new ATOM 275 N ALA A 19 -3.724 -11.366 0.994 1.00 0.00 N ATOM 276 CA ALA A 19 -3.749 -11.400 -0.490 1.00 0.00 C ATOM 277 C ALA A 19 -2.621 -10.549 -1.104 1.00 0.00 C ATOM 278 O ALA A 19 -2.371 -10.622 -2.309 1.00 0.00 O ATOM 279 CB ALA A 19 -5.118 -10.911 -0.962 1.00 0.00 C ATOM 0 H ALA A 19 -4.075 -10.488 1.376 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.581 -12.424 -0.824 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.155 -10.929 -2.051 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.895 -11.562 -0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.282 -9.892 -0.610 1.00 0.00 H new ATOM 285 N ILE A 20 -1.919 -9.808 -0.265 1.00 0.00 N ATOM 286 CA ILE A 20 -0.786 -8.965 -0.650 1.00 0.00 C ATOM 287 C ILE A 20 0.497 -9.806 -0.589 1.00 0.00 C ATOM 288 O ILE A 20 0.936 -10.230 0.473 1.00 0.00 O ATOM 289 CB ILE A 20 -0.735 -7.699 0.221 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.827 -6.697 -0.195 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.620 -6.991 0.195 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.264 -6.996 0.250 1.00 0.00 C ATOM 0 H ILE A 20 -2.122 -9.771 0.734 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.898 -8.611 -1.675 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.906 -8.046 1.240 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.551 -5.717 0.194 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.819 -6.622 -1.282 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.581 -6.107 0.832 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.392 -7.668 0.561 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.855 -6.692 -0.827 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.928 -6.210 -0.111 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.580 -7.955 -0.161 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.307 -7.035 1.338 1.00 0.00 H new ATOM 304 N VAL A 21 1.083 -9.949 -1.770 1.00 0.00 N ATOM 305 CA VAL A 21 2.370 -10.647 -1.933 1.00 0.00 C ATOM 306 C VAL A 21 3.564 -9.695 -1.739 1.00 0.00 C ATOM 307 O VAL A 21 4.516 -10.004 -1.032 1.00 0.00 O ATOM 308 CB VAL A 21 2.346 -11.435 -3.266 1.00 0.00 C ATOM 309 CG1 VAL A 21 3.209 -10.910 -4.422 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.735 -12.884 -2.966 1.00 0.00 C ATOM 0 H VAL A 21 0.691 -9.591 -2.641 1.00 0.00 H new ATOM 0 HA VAL A 21 2.514 -11.385 -1.144 1.00 0.00 H new ATOM 0 HB VAL A 21 1.328 -11.317 -3.638 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.092 -11.561 -5.288 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.893 -9.900 -4.682 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.256 -10.896 -4.118 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.726 -13.462 -3.890 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.734 -12.910 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL A 21 2.022 -13.314 -2.262 1.00 0.00 H new ATOM 320 N GLY A 22 3.456 -8.556 -2.407 1.00 0.00 N ATOM 321 CA GLY A 22 4.476 -7.500 -2.421 1.00 0.00 C ATOM 322 C GLY A 22 3.793 -6.140 -2.386 1.00 0.00 C ATOM 323 O GLY A 22 2.562 -6.058 -2.423 1.00 0.00 O ATOM 0 H GLY A 22 2.638 -8.328 -2.971 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.140 -7.608 -1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.093 -7.587 -3.315 1.00 0.00 H new ATOM 327 N PHE A 23 4.633 -5.142 -2.160 1.00 0.00 N ATOM 328 CA PHE A 23 4.239 -3.727 -2.075 1.00 0.00 C ATOM 329 C PHE A 23 5.431 -2.809 -1.833 1.00 0.00 C ATOM 330 O PHE A 23 6.487 -3.248 -1.371 1.00 0.00 O ATOM 331 CB PHE A 23 3.168 -3.475 -1.012 1.00 0.00 C ATOM 332 CG PHE A 23 3.612 -3.834 0.386 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.720 -5.185 0.793 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.977 -2.759 1.204 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.246 -5.480 2.058 1.00 0.00 C ATOM 336 CE2 PHE A 23 4.480 -3.056 2.475 1.00 0.00 C ATOM 337 CZ PHE A 23 4.628 -4.398 2.875 1.00 0.00 C ATOM 0 H PHE A 23 5.634 -5.287 -2.026 1.00 0.00 H new ATOM 0 HA PHE A 23 3.811 -3.489 -3.049 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.884 -2.423 -1.036 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.277 -4.051 -1.261 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.400 -5.980 0.136 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.874 -1.738 0.867 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.355 -6.500 2.394 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.754 -2.257 3.148 1.00 0.00 H new ATOM 0 HZ PHE A 23 5.051 -4.606 3.847 1.00 0.00 H new ATOM 347 N THR A 24 5.181 -1.526 -2.075 1.00 0.00 N ATOM 348 CA THR A 24 6.187 -0.475 -1.937 1.00 0.00 C ATOM 349 C THR A 24 5.512 0.789 -1.381 1.00 0.00 C ATOM 350 O THR A 24 4.287 0.891 -1.248 1.00 0.00 O ATOM 351 CB THR A 24 6.855 -0.227 -3.304 1.00 0.00 C ATOM 352 OG1 THR A 24 7.027 -1.483 -3.984 1.00 0.00 O ATOM 353 CG2 THR A 24 8.232 0.429 -3.163 1.00 0.00 C ATOM 0 H THR A 24 4.268 -1.183 -2.375 1.00 0.00 H new ATOM 0 HA THR A 24 6.969 -0.773 -1.239 1.00 0.00 H new ATOM 0 HB THR A 24 6.206 0.445 -3.865 1.00 0.00 H new ATOM 0 HG1 THR A 24 6.226 -1.681 -4.512 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.664 0.584 -4.152 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.128 1.389 -2.658 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.886 -0.219 -2.579 1.00 0.00 H new ATOM 361 N ARG A 25 6.359 1.745 -1.020 1.00 0.00 N ATOM 362 CA ARG A 25 5.942 3.029 -0.431 1.00 0.00 C ATOM 363 C ARG A 25 5.872 4.103 -1.532 1.00 0.00 C ATOM 364 O ARG A 25 6.706 4.156 -2.429 1.00 0.00 O ATOM 365 CB ARG A 25 6.977 3.459 0.619 1.00 0.00 C ATOM 366 CG ARG A 25 7.134 2.417 1.733 1.00 0.00 C ATOM 367 CD ARG A 25 6.003 2.483 2.755 1.00 0.00 C ATOM 368 NE ARG A 25 6.458 3.258 3.922 1.00 0.00 N ATOM 369 CZ ARG A 25 5.678 3.900 4.786 1.00 0.00 C ATOM 370 NH1 ARG A 25 4.354 3.891 4.678 1.00 0.00 N ATOM 371 NH2 ARG A 25 6.222 4.550 5.808 1.00 0.00 N ATOM 0 H ARG A 25 7.370 1.657 -1.126 1.00 0.00 H new ATOM 0 HA ARG A 25 4.962 2.915 0.033 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.940 3.619 0.134 1.00 0.00 H new ATOM 0 HB3 ARG A 25 6.677 4.412 1.054 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.164 1.420 1.293 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.087 2.571 2.239 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.123 2.949 2.313 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.712 1.478 3.060 1.00 0.00 H new ATOM 0 HE ARG A 25 7.464 3.307 4.082 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.908 3.381 3.915 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.783 4.394 5.358 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.235 4.555 5.928 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.627 5.044 6.473 1.00 0.00 H new ATOM 385 N GLN A 26 4.830 4.925 -1.433 1.00 0.00 N ATOM 386 CA GLN A 26 4.624 6.048 -2.356 1.00 0.00 C ATOM 387 C GLN A 26 4.383 7.322 -1.551 1.00 0.00 C ATOM 388 O GLN A 26 3.273 7.614 -1.122 1.00 0.00 O ATOM 389 CB GLN A 26 3.423 5.786 -3.278 1.00 0.00 C ATOM 390 CG GLN A 26 3.278 6.865 -4.361 1.00 0.00 C ATOM 391 CD GLN A 26 1.971 6.651 -5.114 1.00 0.00 C ATOM 392 OE1 GLN A 26 0.891 7.176 -4.583 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 1.901 6.047 -6.172 1.00 0.00 N flip ATOM 0 H GLN A 26 4.108 4.836 -0.718 1.00 0.00 H new ATOM 0 HA GLN A 26 5.514 6.160 -2.975 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.537 4.811 -3.752 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.511 5.747 -2.682 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.291 7.856 -3.907 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.120 6.819 -5.051 1.00 0.00 H new ATOM 0 HE21 GLN A 26 2.741 5.640 -6.583 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.003 5.949 -6.645 1.00 0.00 H new ATOM 402 N MET A 27 5.478 8.037 -1.357 1.00 0.00 N ATOM 403 CA MET A 27 5.455 9.376 -0.735 1.00 0.00 C ATOM 404 C MET A 27 4.669 10.396 -1.577 1.00 0.00 C ATOM 405 O MET A 27 4.305 10.146 -2.734 1.00 0.00 O ATOM 406 CB MET A 27 6.886 9.872 -0.449 1.00 0.00 C ATOM 407 CG MET A 27 7.837 9.803 -1.641 1.00 0.00 C ATOM 408 SD MET A 27 8.940 8.343 -1.526 1.00 0.00 S ATOM 409 CE MET A 27 8.621 7.543 -3.085 1.00 0.00 C ATOM 0 H MET A 27 6.411 7.719 -1.620 1.00 0.00 H new ATOM 0 HA MET A 27 4.929 9.281 0.215 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.835 10.904 -0.102 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.304 9.282 0.366 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.262 9.756 -2.566 1.00 0.00 H new ATOM 0 HG3 MET A 27 8.436 10.712 -1.684 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.495 6.963 -3.382 1.00 0.00 H new ATOM 0 HE2 MET A 27 7.762 6.879 -2.984 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.410 8.296 -3.844 1.00 0.00 H new ATOM 419 N ALA A 28 4.530 11.577 -0.990 1.00 0.00 N ATOM 420 CA ALA A 28 3.839 12.729 -1.595 1.00 0.00 C ATOM 421 C ALA A 28 4.875 13.714 -2.139 1.00 0.00 C ATOM 422 O ALA A 28 5.594 14.349 -1.372 1.00 0.00 O ATOM 423 CB ALA A 28 3.018 13.383 -0.486 1.00 0.00 C ATOM 0 H ALA A 28 4.899 11.775 -0.060 1.00 0.00 H new ATOM 0 HA ALA A 28 3.196 12.422 -2.420 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.486 14.245 -0.888 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.299 12.664 -0.093 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.682 13.707 0.315 1.00 0.00 H new ATOM 429 N ASP A 29 5.049 13.698 -3.458 1.00 0.00 N ATOM 430 CA ASP A 29 6.007 14.577 -4.169 1.00 0.00 C ATOM 431 C ASP A 29 5.916 14.431 -5.687 1.00 0.00 C ATOM 432 O ASP A 29 5.708 15.419 -6.390 1.00 0.00 O ATOM 433 CB ASP A 29 7.467 14.317 -3.766 1.00 0.00 C ATOM 434 CG ASP A 29 8.032 15.495 -2.962 1.00 0.00 C ATOM 435 OD1 ASP A 29 8.186 16.576 -3.590 1.00 0.00 O ATOM 436 OD2 ASP A 29 8.422 15.254 -1.801 1.00 0.00 O ATOM 0 H ASP A 29 4.532 13.075 -4.078 1.00 0.00 H new ATOM 0 HA ASP A 29 5.720 15.586 -3.873 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.528 13.405 -3.173 1.00 0.00 H new ATOM 0 HB3 ASP A 29 8.072 14.158 -4.659 1.00 0.00 H new ATOM 442 N GLU A 30 6.188 13.210 -6.145 1.00 0.00 N ATOM 443 CA GLU A 30 6.204 12.861 -7.583 1.00 0.00 C ATOM 444 C GLU A 30 4.804 13.064 -8.219 1.00 0.00 C ATOM 445 O GLU A 30 4.032 13.897 -7.763 1.00 0.00 O ATOM 446 CB GLU A 30 6.753 11.436 -7.679 1.00 0.00 C ATOM 447 CG GLU A 30 7.587 11.290 -8.954 1.00 0.00 C ATOM 448 CD GLU A 30 8.722 10.266 -8.807 1.00 0.00 C ATOM 449 OE1 GLU A 30 9.317 10.208 -7.700 1.00 0.00 O ATOM 450 OE2 GLU A 30 9.001 9.596 -9.825 1.00 0.00 O ATOM 0 H GLU A 30 6.406 12.424 -5.533 1.00 0.00 H new ATOM 0 HA GLU A 30 6.850 13.519 -8.164 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.365 11.212 -6.805 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.932 10.719 -7.686 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.937 10.990 -9.776 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.010 12.259 -9.219 1.00 0.00 H new ATOM 457 N ALA A 31 4.435 12.209 -9.173 1.00 0.00 N ATOM 458 CA ALA A 31 3.095 12.207 -9.783 1.00 0.00 C ATOM 459 C ALA A 31 1.961 12.139 -8.735 1.00 0.00 C ATOM 460 O ALA A 31 0.865 12.665 -8.934 1.00 0.00 O ATOM 461 CB ALA A 31 2.979 11.031 -10.759 1.00 0.00 C ATOM 0 H ALA A 31 5.056 11.493 -9.550 1.00 0.00 H new ATOM 0 HA ALA A 31 2.978 13.151 -10.314 1.00 0.00 H new ATOM 0 HB1 ALA A 31 1.987 11.029 -11.211 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.733 11.130 -11.540 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.134 10.095 -10.222 1.00 0.00 H new ATOM 467 N CYS A 32 2.316 11.620 -7.558 1.00 0.00 N ATOM 468 CA CYS A 32 1.435 11.627 -6.387 1.00 0.00 C ATOM 469 C CYS A 32 1.817 12.781 -5.464 1.00 0.00 C ATOM 470 O CYS A 32 2.969 12.944 -5.093 1.00 0.00 O ATOM 471 CB CYS A 32 1.566 10.302 -5.646 1.00 0.00 C ATOM 472 SG CYS A 32 0.185 10.083 -4.472 1.00 0.00 S ATOM 0 H CYS A 32 3.222 11.183 -7.389 1.00 0.00 H new ATOM 0 HA CYS A 32 0.402 11.757 -6.709 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.577 9.479 -6.361 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.515 10.271 -5.110 1.00 0.00 H new ATOM 0 HG CYS A 32 0.657 9.935 -3.270 1.00 0.00 H new ATOM 477 N ASP A 33 0.772 13.473 -5.019 1.00 0.00 N ATOM 478 CA ASP A 33 0.893 14.565 -4.024 1.00 0.00 C ATOM 479 C ASP A 33 0.511 14.076 -2.612 1.00 0.00 C ATOM 480 O ASP A 33 0.505 14.836 -1.645 1.00 0.00 O ATOM 481 CB ASP A 33 -0.014 15.738 -4.435 1.00 0.00 C ATOM 482 CG ASP A 33 0.288 17.068 -3.733 1.00 0.00 C ATOM 483 OD1 ASP A 33 1.073 17.107 -2.755 1.00 0.00 O ATOM 484 OD2 ASP A 33 -0.283 18.067 -4.218 1.00 0.00 O ATOM 0 H ASP A 33 -0.185 13.303 -5.329 1.00 0.00 H new ATOM 0 HA ASP A 33 1.932 14.894 -3.998 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.073 15.885 -5.512 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -1.050 15.465 -4.233 1.00 0.00 H new ATOM 490 N ILE A 34 0.077 12.834 -2.521 1.00 0.00 N ATOM 491 CA ILE A 34 -0.361 12.250 -1.245 1.00 0.00 C ATOM 492 C ILE A 34 0.504 11.004 -1.013 1.00 0.00 C ATOM 493 O ILE A 34 1.222 10.519 -1.887 1.00 0.00 O ATOM 494 CB ILE A 34 -1.890 11.992 -1.243 1.00 0.00 C ATOM 495 CG1 ILE A 34 -2.207 10.622 -1.871 1.00 0.00 C ATOM 496 CG2 ILE A 34 -2.680 13.207 -1.792 1.00 0.00 C ATOM 497 CD1 ILE A 34 -3.553 10.379 -2.537 1.00 0.00 C ATOM 0 H ILE A 34 0.014 12.197 -3.315 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.215 12.931 -0.407 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.253 11.910 -0.218 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.437 10.422 -2.616 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.094 9.873 -1.087 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.747 12.986 -1.774 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.480 14.081 -1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.369 13.410 -2.817 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.591 9.359 -2.919 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.351 10.523 -1.808 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.683 11.080 -3.361 1.00 0.00 H new ATOM 509 N ASN A 35 0.261 10.387 0.127 1.00 0.00 N ATOM 510 CA ASN A 35 0.923 9.111 0.430 1.00 0.00 C ATOM 511 C ASN A 35 -0.010 7.974 -0.020 1.00 0.00 C ATOM 512 O ASN A 35 -1.234 8.043 0.160 1.00 0.00 O ATOM 513 CB ASN A 35 1.221 9.055 1.915 1.00 0.00 C ATOM 514 CG ASN A 35 1.735 10.350 2.532 1.00 0.00 C ATOM 515 OD1 ASN A 35 2.898 10.722 2.439 1.00 0.00 O ATOM 516 ND2 ASN A 35 0.811 11.088 3.117 1.00 0.00 N ATOM 0 H ASN A 35 -0.372 10.729 0.850 1.00 0.00 H new ATOM 0 HA ASN A 35 1.870 9.009 -0.099 1.00 0.00 H new ATOM 0 HB2 ASN A 35 0.312 8.759 2.439 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.959 8.272 2.090 1.00 0.00 H new ATOM 0 HD21 ASN A 35 1.057 11.997 3.508 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.149 10.749 3.178 1.00 0.00 H new ATOM 523 N ALA A 36 0.582 6.977 -0.654 1.00 0.00 N ATOM 524 CA ALA A 36 -0.106 5.737 -1.055 1.00 0.00 C ATOM 525 C ALA A 36 0.828 4.518 -0.945 1.00 0.00 C ATOM 526 O ALA A 36 2.032 4.650 -0.758 1.00 0.00 O ATOM 527 CB ALA A 36 -0.718 5.830 -2.456 1.00 0.00 C ATOM 0 H ALA A 36 1.568 6.995 -0.914 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.931 5.602 -0.356 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.212 4.890 -2.700 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.447 6.640 -2.482 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.069 6.027 -3.184 1.00 0.00 H new ATOM 533 N ILE A 37 0.203 3.362 -0.865 1.00 0.00 N ATOM 534 CA ILE A 37 0.913 2.083 -0.713 1.00 0.00 C ATOM 535 C ILE A 37 0.747 1.308 -1.995 1.00 0.00 C ATOM 536 O ILE A 37 -0.354 0.849 -2.296 1.00 0.00 O ATOM 537 CB ILE A 37 0.442 1.294 0.519 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.634 2.127 1.791 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.074 -0.096 0.659 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.991 2.828 1.946 1.00 0.00 C ATOM 0 H ILE A 37 -0.812 3.269 -0.902 1.00 0.00 H new ATOM 0 HA ILE A 37 1.972 2.269 -0.534 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.621 1.105 0.368 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.149 2.885 1.825 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.485 1.476 2.652 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.687 -0.583 1.554 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.829 -0.697 -0.217 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.157 0.003 0.739 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.008 3.385 2.883 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.787 2.083 1.953 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.143 3.514 1.113 1.00 0.00 H new ATOM 552 N ILE A 38 1.853 1.342 -2.719 1.00 0.00 N ATOM 553 CA ILE A 38 2.006 0.644 -4.006 1.00 0.00 C ATOM 554 C ILE A 38 2.017 -0.867 -3.750 1.00 0.00 C ATOM 555 O ILE A 38 3.071 -1.503 -3.757 1.00 0.00 O ATOM 556 CB ILE A 38 3.251 1.165 -4.754 1.00 0.00 C ATOM 557 CG1 ILE A 38 3.130 2.661 -5.077 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.435 0.420 -6.077 1.00 0.00 C ATOM 559 CD1 ILE A 38 4.452 3.295 -5.518 1.00 0.00 C ATOM 0 H ILE A 38 2.686 1.858 -2.435 1.00 0.00 H new ATOM 0 HA ILE A 38 1.164 0.851 -4.666 1.00 0.00 H new ATOM 0 HB ILE A 38 4.104 0.998 -4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.389 2.797 -5.865 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.759 3.187 -4.197 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.318 0.802 -6.590 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.561 -0.645 -5.881 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.557 0.571 -6.705 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.295 4.353 -5.731 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.189 3.190 -4.722 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.814 2.794 -6.416 1.00 0.00 H new ATOM 571 N PHE A 39 0.842 -1.415 -3.457 1.00 0.00 N ATOM 572 CA PHE A 39 0.613 -2.857 -3.298 1.00 0.00 C ATOM 573 C PHE A 39 0.875 -3.615 -4.585 1.00 0.00 C ATOM 574 O PHE A 39 0.773 -3.051 -5.656 1.00 0.00 O ATOM 575 CB PHE A 39 -0.804 -3.170 -2.825 1.00 0.00 C ATOM 576 CG PHE A 39 -0.944 -2.946 -1.336 1.00 0.00 C ATOM 577 CD1 PHE A 39 -0.231 -3.797 -0.486 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.808 -1.955 -0.830 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.404 -3.700 0.910 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.967 -1.859 0.569 1.00 0.00 C ATOM 581 CZ PHE A 39 -1.283 -2.730 1.433 1.00 0.00 C ATOM 0 H PHE A 39 -0.002 -0.859 -3.319 1.00 0.00 H new ATOM 0 HA PHE A 39 1.320 -3.183 -2.535 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.516 -2.541 -3.359 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.050 -4.204 -3.065 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.450 -4.527 -0.898 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.335 -1.287 -1.495 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.132 -4.363 1.573 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.623 -1.106 0.981 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.431 -2.656 2.500 1.00 0.00 H new ATOM 591 N HIS A 40 1.106 -4.910 -4.428 1.00 0.00 N ATOM 592 CA HIS A 40 1.420 -5.832 -5.528 1.00 0.00 C ATOM 593 C HIS A 40 0.950 -7.234 -5.122 1.00 0.00 C ATOM 594 O HIS A 40 1.709 -8.137 -4.792 1.00 0.00 O ATOM 595 CB HIS A 40 2.930 -5.872 -5.790 1.00 0.00 C ATOM 596 CG HIS A 40 3.528 -4.523 -6.148 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.139 -3.740 -7.143 1.00 0.00 N ATOM 598 CD2 HIS A 40 4.502 -3.911 -5.489 1.00 0.00 C ATOM 599 CE1 HIS A 40 3.889 -2.651 -7.105 1.00 0.00 C ATOM 600 NE2 HIS A 40 4.700 -2.735 -6.063 1.00 0.00 N ATOM 0 H HIS A 40 1.082 -5.366 -3.516 1.00 0.00 H new ATOM 0 HA HIS A 40 0.919 -5.495 -6.436 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.433 -6.257 -4.903 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.130 -6.574 -6.600 1.00 0.00 H new ATOM 0 HD1 HIS A 40 2.398 -3.940 -7.815 1.00 0.00 H new ATOM 0 HD2 HIS A 40 5.038 -4.302 -4.637 1.00 0.00 H new ATOM 0 HE1 HIS A 40 3.846 -1.831 -7.807 1.00 0.00 H new ATOM 609 N THR A 41 -0.360 -7.297 -4.905 1.00 0.00 N ATOM 610 CA THR A 41 -1.046 -8.546 -4.548 1.00 0.00 C ATOM 611 C THR A 41 -0.740 -9.642 -5.592 1.00 0.00 C ATOM 612 O THR A 41 -0.158 -9.398 -6.649 1.00 0.00 O ATOM 613 CB THR A 41 -2.544 -8.290 -4.497 1.00 0.00 C ATOM 614 OG1 THR A 41 -2.915 -7.850 -5.779 1.00 0.00 O ATOM 615 CG2 THR A 41 -2.890 -7.169 -3.519 1.00 0.00 C ATOM 0 H THR A 41 -0.979 -6.489 -4.970 1.00 0.00 H new ATOM 0 HA THR A 41 -0.694 -8.886 -3.574 1.00 0.00 H new ATOM 0 HB THR A 41 -3.056 -9.199 -4.181 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.113 -7.735 -6.330 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.969 -7.015 -3.510 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.554 -7.442 -2.519 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.395 -6.249 -3.830 1.00 0.00 H new ATOM 623 N LYS A 42 -1.131 -10.861 -5.259 1.00 0.00 N ATOM 624 CA LYS A 42 -0.876 -11.994 -6.165 1.00 0.00 C ATOM 625 C LYS A 42 -1.957 -12.180 -7.250 1.00 0.00 C ATOM 626 O LYS A 42 -1.794 -12.965 -8.188 1.00 0.00 O ATOM 627 CB LYS A 42 -0.643 -13.299 -5.379 1.00 0.00 C ATOM 628 CG LYS A 42 -1.868 -13.743 -4.578 1.00 0.00 C ATOM 629 CD LYS A 42 -1.947 -15.273 -4.646 1.00 0.00 C ATOM 630 CE LYS A 42 -3.175 -15.807 -3.920 1.00 0.00 C ATOM 631 NZ LYS A 42 -2.928 -15.867 -2.473 1.00 0.00 N ATOM 0 H LYS A 42 -1.615 -11.099 -4.393 1.00 0.00 H new ATOM 0 HA LYS A 42 0.040 -11.743 -6.700 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.365 -14.091 -6.075 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.198 -13.162 -4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.788 -13.411 -3.543 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.774 -13.296 -4.987 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -1.974 -15.590 -5.689 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.048 -15.704 -4.205 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.033 -15.166 -4.123 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.424 -16.800 -4.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.774 -16.233 -1.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.122 -16.497 -2.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -2.713 -14.914 -2.118 1.00 0.00 H new ATOM 645 N LYS A 43 -3.066 -11.467 -7.059 1.00 0.00 N ATOM 646 CA LYS A 43 -4.225 -11.509 -7.973 1.00 0.00 C ATOM 647 C LYS A 43 -4.777 -10.109 -8.266 1.00 0.00 C ATOM 648 O LYS A 43 -5.989 -9.893 -8.367 1.00 0.00 O ATOM 649 CB LYS A 43 -5.274 -12.441 -7.369 1.00 0.00 C ATOM 650 CG LYS A 43 -5.937 -13.230 -8.507 1.00 0.00 C ATOM 651 CD LYS A 43 -6.876 -14.303 -7.958 1.00 0.00 C ATOM 652 CE LYS A 43 -7.123 -15.394 -9.013 1.00 0.00 C ATOM 653 NZ LYS A 43 -6.013 -16.353 -9.007 1.00 0.00 N ATOM 0 H LYS A 43 -3.194 -10.839 -6.265 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.917 -11.900 -8.943 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -4.810 -13.122 -6.656 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.021 -11.866 -6.821 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.495 -12.548 -9.149 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -5.170 -13.696 -9.126 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.445 -14.747 -7.061 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.824 -13.850 -7.666 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.061 -15.909 -8.804 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.220 -14.942 -10.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -6.185 -17.088 -9.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.125 -15.858 -9.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.940 -16.794 -8.068 1.00 0.00 H new ATOM 667 N ARG A 44 -3.869 -9.139 -8.351 1.00 0.00 N ATOM 668 CA ARG A 44 -4.156 -7.744 -8.712 1.00 0.00 C ATOM 669 C ARG A 44 -2.840 -7.021 -8.943 1.00 0.00 C ATOM 670 O ARG A 44 -1.850 -7.184 -8.217 1.00 0.00 O ATOM 671 CB ARG A 44 -4.912 -6.968 -7.623 1.00 0.00 C ATOM 672 CG ARG A 44 -6.364 -6.661 -7.968 1.00 0.00 C ATOM 673 CD ARG A 44 -7.053 -6.047 -6.755 1.00 0.00 C ATOM 674 NE ARG A 44 -8.501 -6.200 -6.922 1.00 0.00 N ATOM 675 CZ ARG A 44 -9.217 -7.310 -6.672 1.00 0.00 C ATOM 676 NH1 ARG A 44 -8.671 -8.406 -6.165 1.00 0.00 N ATOM 677 NH2 ARG A 44 -10.504 -7.320 -6.933 1.00 0.00 N ATOM 0 H ARG A 44 -2.880 -9.303 -8.165 1.00 0.00 H new ATOM 0 HA ARG A 44 -4.786 -7.779 -9.601 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -4.884 -7.543 -6.697 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.390 -6.031 -7.432 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.411 -5.974 -8.813 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.879 -7.573 -8.269 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.722 -6.539 -5.841 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.791 -4.993 -6.662 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.015 -5.386 -7.260 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -7.674 -8.427 -5.951 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -9.248 -9.229 -5.989 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.952 -6.490 -7.322 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.056 -8.157 -6.747 1.00 0.00 H new ATOM 691 N LYS A 45 -2.831 -6.284 -10.045 1.00 0.00 N ATOM 692 CA LYS A 45 -1.689 -5.440 -10.397 1.00 0.00 C ATOM 693 C LYS A 45 -1.417 -4.402 -9.296 1.00 0.00 C ATOM 694 O LYS A 45 -2.090 -4.383 -8.258 1.00 0.00 O ATOM 695 CB LYS A 45 -1.993 -4.805 -11.761 1.00 0.00 C ATOM 696 CG LYS A 45 -0.858 -5.158 -12.715 1.00 0.00 C ATOM 697 CD LYS A 45 -1.240 -4.939 -14.185 1.00 0.00 C ATOM 698 CE LYS A 45 -1.194 -6.252 -14.960 1.00 0.00 C ATOM 699 NZ LYS A 45 -2.532 -6.861 -15.077 1.00 0.00 N ATOM 0 H LYS A 45 -3.601 -6.251 -10.714 1.00 0.00 H new ATOM 0 HA LYS A 45 -0.773 -6.025 -10.475 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.943 -5.173 -12.148 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.086 -3.723 -11.664 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.016 -4.552 -12.475 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -0.574 -6.200 -12.568 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.241 -4.511 -14.245 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -0.558 -4.220 -14.639 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.787 -6.074 -15.955 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -0.520 -6.947 -14.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -2.463 -7.752 -15.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.910 -7.054 -14.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -3.168 -6.208 -15.577 1.00 0.00 H new ATOM 713 N SER A 46 -0.405 -3.573 -9.509 1.00 0.00 N ATOM 714 CA SER A 46 0.012 -2.536 -8.552 1.00 0.00 C ATOM 715 C SER A 46 -1.217 -1.774 -8.027 1.00 0.00 C ATOM 716 O SER A 46 -2.137 -1.457 -8.774 1.00 0.00 O ATOM 717 CB SER A 46 0.932 -1.505 -9.202 1.00 0.00 C ATOM 718 OG SER A 46 1.538 -2.042 -10.389 1.00 0.00 O ATOM 0 H SER A 46 0.161 -3.595 -10.357 1.00 0.00 H new ATOM 0 HA SER A 46 0.538 -3.047 -7.746 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.364 -0.609 -9.451 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.706 -1.205 -8.496 1.00 0.00 H new ATOM 0 HG SER A 46 2.122 -1.367 -10.792 1.00 0.00 H new ATOM 724 N VAL A 47 -1.338 -1.751 -6.713 1.00 0.00 N ATOM 725 CA VAL A 47 -2.478 -1.086 -6.061 1.00 0.00 C ATOM 726 C VAL A 47 -1.972 0.146 -5.317 1.00 0.00 C ATOM 727 O VAL A 47 -0.871 0.133 -4.793 1.00 0.00 O ATOM 728 CB VAL A 47 -3.215 -2.145 -5.207 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.747 -1.654 -3.859 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.279 -2.852 -6.041 1.00 0.00 C ATOM 0 H VAL A 47 -0.672 -2.179 -6.070 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.218 -0.700 -6.762 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.454 -2.870 -4.916 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.245 -2.475 -3.343 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.918 -1.293 -3.250 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.458 -0.844 -4.022 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.789 -3.594 -5.427 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -5.002 -2.121 -6.403 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.807 -3.346 -6.890 1.00 0.00 H new ATOM 740 N CYS A 48 -2.787 1.193 -5.249 1.00 0.00 N ATOM 741 CA CYS A 48 -2.429 2.380 -4.458 1.00 0.00 C ATOM 742 C CYS A 48 -3.351 2.586 -3.274 1.00 0.00 C ATOM 743 O CYS A 48 -4.478 3.058 -3.411 1.00 0.00 O ATOM 744 CB CYS A 48 -2.352 3.668 -5.268 1.00 0.00 C ATOM 745 SG CYS A 48 -0.673 3.827 -5.956 1.00 0.00 S ATOM 0 H CYS A 48 -3.689 1.251 -5.722 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.424 2.161 -4.097 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.089 3.654 -6.071 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.584 4.526 -4.637 1.00 0.00 H new ATOM 0 HG CYS A 48 -0.643 4.813 -6.803 1.00 0.00 H new ATOM 750 N ALA A 49 -2.826 2.340 -2.098 1.00 0.00 N ATOM 751 CA ALA A 49 -3.668 2.449 -0.909 1.00 0.00 C ATOM 752 C ALA A 49 -3.111 3.420 0.128 1.00 0.00 C ATOM 753 O ALA A 49 -2.021 3.195 0.630 1.00 0.00 O ATOM 754 CB ALA A 49 -3.797 1.034 -0.371 1.00 0.00 C ATOM 0 H ALA A 49 -1.856 2.072 -1.930 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.642 2.869 -1.159 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.418 1.040 0.525 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.257 0.398 -1.127 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.808 0.647 -0.124 1.00 0.00 H new ATOM 760 N ASP A 50 -3.846 4.477 0.428 1.00 0.00 N ATOM 761 CA ASP A 50 -3.343 5.498 1.375 1.00 0.00 C ATOM 762 C ASP A 50 -2.802 4.831 2.672 1.00 0.00 C ATOM 763 O ASP A 50 -3.414 3.880 3.146 1.00 0.00 O ATOM 764 CB ASP A 50 -4.459 6.486 1.739 1.00 0.00 C ATOM 765 CG ASP A 50 -3.940 7.926 1.682 1.00 0.00 C ATOM 766 OD1 ASP A 50 -4.092 8.531 0.598 1.00 0.00 O ATOM 767 OD2 ASP A 50 -3.458 8.409 2.722 1.00 0.00 O ATOM 0 H ASP A 50 -4.774 4.663 0.048 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.529 6.035 0.887 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.296 6.367 1.051 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.834 6.268 2.739 1.00 0.00 H new ATOM 773 N PRO A 51 -1.616 5.226 3.171 1.00 0.00 N ATOM 774 CA PRO A 51 -1.011 4.675 4.387 1.00 0.00 C ATOM 775 C PRO A 51 -1.675 5.181 5.650 1.00 0.00 C ATOM 776 O PRO A 51 -1.051 5.763 6.543 1.00 0.00 O ATOM 777 CB PRO A 51 0.488 4.976 4.318 1.00 0.00 C ATOM 778 CG PRO A 51 0.573 6.172 3.388 1.00 0.00 C ATOM 779 CD PRO A 51 -0.715 6.193 2.566 1.00 0.00 C ATOM 0 HA PRO A 51 -1.163 3.597 4.435 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.896 5.205 5.303 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.049 4.126 3.930 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.682 7.095 3.957 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.444 6.093 2.738 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.159 7.189 2.568 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.514 5.936 1.526 1.00 0.00 H new ATOM 787 N LYS A 52 -2.984 5.012 5.642 1.00 0.00 N ATOM 788 CA LYS A 52 -3.856 5.475 6.728 1.00 0.00 C ATOM 789 C LYS A 52 -4.728 4.331 7.259 1.00 0.00 C ATOM 790 O LYS A 52 -4.860 4.147 8.460 1.00 0.00 O ATOM 791 CB LYS A 52 -4.765 6.634 6.284 1.00 0.00 C ATOM 792 CG LYS A 52 -4.033 7.784 5.599 1.00 0.00 C ATOM 793 CD LYS A 52 -2.876 8.402 6.389 1.00 0.00 C ATOM 794 CE LYS A 52 -3.080 9.907 6.498 1.00 0.00 C ATOM 795 NZ LYS A 52 -1.817 10.541 6.895 1.00 0.00 N ATOM 0 H LYS A 52 -3.483 4.549 4.883 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.199 5.833 7.521 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.522 6.245 5.603 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.290 7.022 7.157 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.646 7.427 4.645 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.756 8.569 5.376 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.823 7.959 7.383 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.929 8.188 5.894 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -3.418 10.310 5.543 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -3.857 10.128 7.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -1.953 11.569 6.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.513 10.164 7.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.088 10.340 6.181 1.00 0.00 H new ATOM 809 N GLN A 53 -5.275 3.553 6.326 1.00 0.00 N ATOM 810 CA GLN A 53 -6.083 2.361 6.643 1.00 0.00 C ATOM 811 C GLN A 53 -5.294 1.387 7.535 1.00 0.00 C ATOM 812 O GLN A 53 -4.062 1.411 7.604 1.00 0.00 O ATOM 813 CB GLN A 53 -6.519 1.654 5.364 1.00 0.00 C ATOM 814 CG GLN A 53 -7.589 2.403 4.543 1.00 0.00 C ATOM 815 CD GLN A 53 -7.059 3.557 3.688 1.00 0.00 C ATOM 816 OE1 GLN A 53 -5.887 3.901 3.634 1.00 0.00 O ATOM 817 NE2 GLN A 53 -7.937 4.201 2.959 1.00 0.00 N ATOM 0 H GLN A 53 -5.174 3.726 5.326 1.00 0.00 H new ATOM 0 HA GLN A 53 -6.969 2.691 7.185 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.642 1.498 4.735 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -6.905 0.668 5.624 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.091 1.688 3.891 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -8.342 2.794 5.227 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.920 3.931 2.988 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -7.637 4.972 2.362 1.00 0.00 H new ATOM 826 N ASN A 54 -6.036 0.417 8.046 1.00 0.00 N ATOM 827 CA ASN A 54 -5.497 -0.620 8.938 1.00 0.00 C ATOM 828 C ASN A 54 -4.774 -1.724 8.146 1.00 0.00 C ATOM 829 O ASN A 54 -3.590 -1.949 8.335 1.00 0.00 O ATOM 830 CB ASN A 54 -6.607 -1.197 9.832 1.00 0.00 C ATOM 831 CG ASN A 54 -7.778 -1.734 8.991 1.00 0.00 C ATOM 832 OD1 ASN A 54 -8.462 -0.998 8.294 1.00 0.00 O ATOM 833 ND2 ASN A 54 -7.820 -3.033 8.803 1.00 0.00 N ATOM 0 H ASN A 54 -7.034 0.319 7.858 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.754 -0.155 9.586 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.201 -1.999 10.448 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.968 -0.425 10.511 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -8.421 -3.424 8.078 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -7.251 -3.651 9.382 1.00 0.00 H new ATOM 840 N TRP A 55 -5.471 -2.272 7.145 1.00 0.00 N ATOM 841 CA TRP A 55 -4.918 -3.330 6.263 1.00 0.00 C ATOM 842 C TRP A 55 -3.611 -2.884 5.579 1.00 0.00 C ATOM 843 O TRP A 55 -2.606 -3.590 5.591 1.00 0.00 O ATOM 844 CB TRP A 55 -5.963 -3.725 5.211 1.00 0.00 C ATOM 845 CG TRP A 55 -6.175 -2.653 4.129 1.00 0.00 C ATOM 846 CD1 TRP A 55 -6.964 -1.588 4.225 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.549 -2.606 2.891 1.00 0.00 C ATOM 848 NE1 TRP A 55 -6.881 -0.864 3.110 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.057 -1.458 2.252 1.00 0.00 C ATOM 850 CE3 TRP A 55 -4.820 -3.555 2.166 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -5.883 -1.285 0.854 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.725 -3.432 0.765 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.255 -2.307 0.111 1.00 0.00 C ATOM 0 H TRP A 55 -6.428 -2.004 6.916 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.680 -4.194 6.884 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -5.654 -4.656 4.735 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -6.913 -3.921 5.709 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -7.580 -1.346 5.079 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.374 0.012 2.940 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.334 -4.374 2.675 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.226 -0.385 0.366 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.241 -4.208 0.190 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.181 -2.224 -0.963 1.00 0.00 H new ATOM 864 N VAL A 56 -3.618 -1.599 5.206 1.00 0.00 N ATOM 865 CA VAL A 56 -2.446 -0.895 4.666 1.00 0.00 C ATOM 866 C VAL A 56 -1.345 -0.829 5.719 1.00 0.00 C ATOM 867 O VAL A 56 -0.274 -1.363 5.479 1.00 0.00 O ATOM 868 CB VAL A 56 -2.884 0.493 4.188 1.00 0.00 C ATOM 869 CG1 VAL A 56 -1.728 1.473 4.082 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.460 0.378 2.795 1.00 0.00 C ATOM 0 H VAL A 56 -4.448 -1.010 5.271 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.033 -1.433 3.813 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.603 0.857 4.922 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.100 2.438 3.739 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.260 1.591 5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -0.993 1.094 3.372 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.774 1.363 2.449 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.702 -0.020 2.120 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.320 -0.292 2.811 1.00 0.00 H new ATOM 880 N LYS A 57 -1.608 -0.071 6.790 1.00 0.00 N ATOM 881 CA LYS A 57 -0.629 0.118 7.873 1.00 0.00 C ATOM 882 C LYS A 57 -0.079 -1.243 8.323 1.00 0.00 C ATOM 883 O LYS A 57 1.098 -1.306 8.612 1.00 0.00 O ATOM 884 CB LYS A 57 -1.171 0.912 9.066 1.00 0.00 C ATOM 885 CG LYS A 57 -1.863 0.072 10.145 1.00 0.00 C ATOM 886 CD LYS A 57 -2.225 0.826 11.419 1.00 0.00 C ATOM 887 CE LYS A 57 -1.459 0.252 12.624 1.00 0.00 C ATOM 888 NZ LYS A 57 -0.310 1.118 12.925 1.00 0.00 N ATOM 0 H LYS A 57 -2.489 0.422 6.932 1.00 0.00 H new ATOM 0 HA LYS A 57 0.178 0.725 7.462 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -0.346 1.457 9.525 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.878 1.655 8.697 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -2.773 -0.355 9.723 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.212 -0.762 10.407 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -1.989 1.884 11.302 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -3.298 0.757 11.597 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.117 0.187 13.491 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.119 -0.760 12.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.211 0.734 13.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 0.320 1.158 12.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.647 2.076 13.151 1.00 0.00 H new ATOM 902 N ARG A 58 -0.904 -2.288 8.291 1.00 0.00 N ATOM 903 CA ARG A 58 -0.526 -3.681 8.609 1.00 0.00 C ATOM 904 C ARG A 58 0.516 -4.228 7.625 1.00 0.00 C ATOM 905 O ARG A 58 1.580 -4.692 8.037 1.00 0.00 O ATOM 906 CB ARG A 58 -1.745 -4.596 8.553 1.00 0.00 C ATOM 907 CG ARG A 58 -2.175 -5.065 9.933 1.00 0.00 C ATOM 908 CD ARG A 58 -2.322 -6.589 9.938 1.00 0.00 C ATOM 909 NE ARG A 58 -1.034 -7.265 10.204 1.00 0.00 N ATOM 910 CZ ARG A 58 -0.414 -7.354 11.379 1.00 0.00 C ATOM 911 NH1 ARG A 58 -0.910 -6.766 12.469 1.00 0.00 N ATOM 912 NH2 ARG A 58 0.726 -8.019 11.497 1.00 0.00 N ATOM 0 H ARG A 58 -1.887 -2.195 8.036 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.103 -3.665 9.614 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.571 -4.069 8.077 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.519 -5.462 7.931 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.440 -4.759 10.677 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -3.121 -4.598 10.208 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.049 -6.881 10.696 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.714 -6.919 8.976 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.575 -7.707 9.408 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -1.780 -6.236 12.412 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -0.420 -6.846 13.360 1.00 0.00 H new ATOM 0 HH21 ARG A 58 1.140 -8.471 10.681 1.00 0.00 H new ATOM 0 HH22 ARG A 58 1.190 -8.079 12.403 1.00 0.00 H new ATOM 926 N ALA A 59 0.227 -4.092 6.342 1.00 0.00 N ATOM 927 CA ALA A 59 1.153 -4.501 5.278 1.00 0.00 C ATOM 928 C ALA A 59 2.439 -3.670 5.307 1.00 0.00 C ATOM 929 O ALA A 59 3.509 -4.233 5.538 1.00 0.00 O ATOM 930 CB ALA A 59 0.441 -4.385 3.945 1.00 0.00 C ATOM 0 H ALA A 59 -0.650 -3.698 6.001 1.00 0.00 H new ATOM 0 HA ALA A 59 1.454 -5.537 5.435 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.117 -4.686 3.144 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.435 -5.033 3.943 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.129 -3.353 3.788 1.00 0.00 H new ATOM 936 N VAL A 60 2.273 -2.342 5.399 1.00 0.00 N ATOM 937 CA VAL A 60 3.394 -1.414 5.602 1.00 0.00 C ATOM 938 C VAL A 60 4.177 -1.728 6.886 1.00 0.00 C ATOM 939 O VAL A 60 5.382 -1.621 6.902 1.00 0.00 O ATOM 940 CB VAL A 60 2.934 0.056 5.528 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.788 1.100 6.270 1.00 0.00 C ATOM 942 CG2 VAL A 60 2.894 0.402 4.049 1.00 0.00 C ATOM 0 H VAL A 60 1.364 -1.884 5.335 1.00 0.00 H new ATOM 0 HA VAL A 60 4.093 -1.563 4.779 1.00 0.00 H new ATOM 0 HB VAL A 60 1.975 0.111 6.043 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.352 2.090 6.135 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.817 0.858 7.332 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.801 1.093 5.869 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.574 1.437 3.926 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.888 0.276 3.619 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.192 -0.258 3.540 1.00 0.00 H new ATOM 952 N ASN A 61 3.478 -2.092 7.938 1.00 0.00 N ATOM 953 CA ASN A 61 4.088 -2.399 9.246 1.00 0.00 C ATOM 954 C ASN A 61 5.165 -3.475 9.105 1.00 0.00 C ATOM 955 O ASN A 61 6.331 -3.251 9.423 1.00 0.00 O ATOM 956 CB ASN A 61 3.022 -2.904 10.215 1.00 0.00 C ATOM 957 CG ASN A 61 3.569 -3.140 11.615 1.00 0.00 C ATOM 958 OD1 ASN A 61 4.739 -2.992 11.941 1.00 0.00 O ATOM 959 ND2 ASN A 61 2.696 -3.581 12.486 1.00 0.00 N ATOM 0 H ASN A 61 2.463 -2.189 7.927 1.00 0.00 H new ATOM 0 HA ASN A 61 4.539 -1.483 9.627 1.00 0.00 H new ATOM 0 HB2 ASN A 61 2.209 -2.180 10.264 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.599 -3.833 9.833 1.00 0.00 H new ATOM 0 HD21 ASN A 61 2.991 -3.801 13.437 1.00 0.00 H new ATOM 0 HD22 ASN A 61 1.721 -3.704 12.213 1.00 0.00 H new ATOM 966 N LEU A 62 4.770 -4.595 8.515 1.00 0.00 N ATOM 967 CA LEU A 62 5.726 -5.688 8.252 1.00 0.00 C ATOM 968 C LEU A 62 6.899 -5.210 7.376 1.00 0.00 C ATOM 969 O LEU A 62 8.044 -5.384 7.798 1.00 0.00 O ATOM 970 CB LEU A 62 5.033 -6.940 7.705 1.00 0.00 C ATOM 971 CG LEU A 62 3.859 -7.479 8.546 1.00 0.00 C ATOM 972 CD1 LEU A 62 3.798 -8.986 8.316 1.00 0.00 C ATOM 973 CD2 LEU A 62 3.942 -7.244 10.057 1.00 0.00 C ATOM 0 H LEU A 62 3.814 -4.780 8.210 1.00 0.00 H new ATOM 0 HA LEU A 62 6.158 -5.987 9.207 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.666 -6.720 6.702 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.777 -7.730 7.606 1.00 0.00 H new ATOM 0 HG LEU A 62 2.978 -6.929 8.216 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.977 -9.410 8.895 1.00 0.00 H new ATOM 0 HD12 LEU A 62 3.636 -9.186 7.257 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.737 -9.441 8.631 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.061 -7.667 10.540 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.838 -7.724 10.451 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.986 -6.173 10.257 1.00 0.00 H new ATOM 985 N LEU A 63 6.594 -4.308 6.438 1.00 0.00 N ATOM 986 CA LEU A 63 7.614 -3.583 5.647 1.00 0.00 C ATOM 987 C LEU A 63 8.508 -2.672 6.486 1.00 0.00 C ATOM 988 O LEU A 63 9.677 -2.520 6.170 1.00 0.00 O ATOM 989 CB LEU A 63 6.976 -2.786 4.501 1.00 0.00 C ATOM 990 CG LEU A 63 7.605 -1.473 4.014 1.00 0.00 C ATOM 991 CD1 LEU A 63 7.437 -1.298 2.513 1.00 0.00 C ATOM 992 CD2 LEU A 63 7.016 -0.278 4.755 1.00 0.00 C ATOM 0 H LEU A 63 5.635 -4.054 6.200 1.00 0.00 H new ATOM 0 HA LEU A 63 8.257 -4.358 5.230 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.918 -3.452 3.640 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.952 -2.560 4.799 1.00 0.00 H new ATOM 0 HG LEU A 63 8.672 -1.524 4.230 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.894 -0.358 2.203 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.921 -2.125 1.994 1.00 0.00 H new ATOM 0 HD13 LEU A 63 6.376 -1.285 2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.478 0.640 4.391 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.941 -0.236 4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.207 -0.382 5.823 1.00 0.00 H new ATOM 1004 N SER A 64 7.931 -1.991 7.468 1.00 0.00 N ATOM 1005 CA SER A 64 8.640 -1.056 8.362 1.00 0.00 C ATOM 1006 C SER A 64 9.774 -1.811 9.060 1.00 0.00 C ATOM 1007 O SER A 64 10.909 -1.389 8.961 1.00 0.00 O ATOM 1008 CB SER A 64 7.665 -0.482 9.390 1.00 0.00 C ATOM 1009 OG SER A 64 8.031 0.852 9.724 1.00 0.00 O ATOM 0 H SER A 64 6.936 -2.068 7.678 1.00 0.00 H new ATOM 0 HA SER A 64 9.056 -0.229 7.787 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.651 -0.499 8.990 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.664 -1.102 10.287 1.00 0.00 H new ATOM 0 HG SER A 64 7.399 1.210 10.382 1.00 0.00 H new ATOM 1015 N LEU A 65 9.539 -3.063 9.427 1.00 0.00 N ATOM 1016 CA LEU A 65 10.610 -3.945 9.939 1.00 0.00 C ATOM 1017 C LEU A 65 11.536 -4.507 8.841 1.00 0.00 C ATOM 1018 O LEU A 65 12.706 -4.803 9.087 1.00 0.00 O ATOM 1019 CB LEU A 65 9.986 -5.063 10.777 1.00 0.00 C ATOM 1020 CG LEU A 65 9.350 -4.491 12.051 1.00 0.00 C ATOM 1021 CD1 LEU A 65 8.010 -5.180 12.341 1.00 0.00 C ATOM 1022 CD2 LEU A 65 10.306 -4.563 13.240 1.00 0.00 C ATOM 0 H LEU A 65 8.620 -3.503 9.384 1.00 0.00 H new ATOM 0 HA LEU A 65 11.261 -3.334 10.564 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.231 -5.587 10.190 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.749 -5.795 11.042 1.00 0.00 H new ATOM 0 HG LEU A 65 9.147 -3.433 11.884 1.00 0.00 H new ATOM 0 HD11 LEU A 65 7.574 -4.761 13.248 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.330 -5.020 11.504 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.173 -6.249 12.477 1.00 0.00 H new ATOM 0 HD21 LEU A 65 9.820 -4.149 14.123 1.00 0.00 H new ATOM 0 HD22 LEU A 65 10.575 -5.602 13.428 1.00 0.00 H new ATOM 0 HD23 LEU A 65 11.206 -3.989 13.019 1.00 0.00 H new ATOM 1034 N ARG A 66 11.007 -4.632 7.619 1.00 0.00 N ATOM 1035 CA ARG A 66 11.732 -5.123 6.421 1.00 0.00 C ATOM 1036 C ARG A 66 12.684 -4.052 5.852 1.00 0.00 C ATOM 1037 O ARG A 66 13.894 -4.176 5.953 1.00 0.00 O ATOM 1038 CB ARG A 66 10.749 -5.552 5.307 1.00 0.00 C ATOM 1039 CG ARG A 66 9.782 -6.660 5.693 1.00 0.00 C ATOM 1040 CD ARG A 66 10.221 -8.048 5.209 1.00 0.00 C ATOM 1041 NE ARG A 66 9.354 -9.062 5.828 1.00 0.00 N ATOM 1042 CZ ARG A 66 9.493 -9.554 7.068 1.00 0.00 C ATOM 1043 NH1 ARG A 66 10.442 -9.121 7.887 1.00 0.00 N ATOM 1044 NH2 ARG A 66 8.662 -10.490 7.509 1.00 0.00 N ATOM 0 H ARG A 66 10.036 -4.390 7.421 1.00 0.00 H new ATOM 0 HA ARG A 66 12.316 -5.984 6.746 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.173 -4.680 4.996 1.00 0.00 H new ATOM 0 HB3 ARG A 66 11.325 -5.879 4.441 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.676 -6.678 6.778 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.799 -6.434 5.281 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.155 -8.107 4.123 1.00 0.00 H new ATOM 0 HD3 ARG A 66 11.262 -8.229 5.475 1.00 0.00 H new ATOM 0 HE ARG A 66 8.582 -9.421 5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.090 -8.396 7.579 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.524 -9.513 8.825 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.917 -10.836 6.905 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.769 -10.863 8.452 1.00 0.00 H new