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 180:sc= -1.12 USER MOD Set 1.2: A 53 GLN : amide:sc= -0.0849 X(o=-1.2,f=-1.3) USER MOD Set 2.1: A 26 GLN :FLIP amide:sc= -5.86! C(o=-11!,f=-5.1!) USER MOD Set 2.2: A 32 CYS SG : rot 164:sc= 0.793 USER MOD Set 3.1: A 24 THR OG1 : rot 180:sc= -0.321 USER MOD Set 3.2: A 40 HIS : no HD1:sc= -1.41 X(o=-1.7,f=-1.5) USER MOD Single : A 12 GLN : amide:sc= -0.106 K(o=-0.11,f=-1.5!) USER MOD Single : A 13 THR OG1 : rot 34:sc= 0.141 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=-0.00928 X(o=-0.0093,f=-0.32) USER MOD Single : A 41 THR OG1 : rot 19:sc= -0.739 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+ -164:sc=-0.00998 (180deg=-0.181) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0369 USER MOD Single : A 48 CYS SG : rot 180:sc= 0.00825 USER MOD Single : A 52 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0604) USER MOD Single : A 54 ASN : amide:sc= -0.258 K(o=-0.26,f=-2.2!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.287 K(o=-0.29,f=-2.6!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -6.393 5.495 -7.032 1.00 0.00 N ATOM 123 CA TYR A 10 -6.410 5.109 -5.600 1.00 0.00 C ATOM 124 C TYR A 10 -7.056 3.719 -5.428 1.00 0.00 C ATOM 125 O TYR A 10 -7.649 3.146 -6.347 1.00 0.00 O ATOM 126 CB TYR A 10 -7.208 6.171 -4.824 1.00 0.00 C ATOM 127 CG TYR A 10 -7.201 5.986 -3.305 1.00 0.00 C ATOM 128 CD1 TYR A 10 -6.026 6.298 -2.587 1.00 0.00 C ATOM 129 CD2 TYR A 10 -8.362 5.499 -2.650 1.00 0.00 C ATOM 130 CE1 TYR A 10 -6.008 6.095 -1.192 1.00 0.00 C ATOM 131 CE2 TYR A 10 -8.341 5.301 -1.263 1.00 0.00 C ATOM 132 CZ TYR A 10 -7.156 5.580 -0.545 1.00 0.00 C ATOM 133 OH TYR A 10 -7.065 5.210 0.763 1.00 0.00 O ATOM 0 HA TYR A 10 -5.391 5.055 -5.216 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.803 7.155 -5.059 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.240 6.159 -5.174 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -5.157 6.685 -3.097 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.256 5.282 -3.217 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.123 6.331 -0.620 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -9.219 4.940 -0.749 1.00 0.00 H new ATOM 0 HH TYR A 10 -7.934 4.877 1.070 1.00 0.00 H new ATOM 143 N ILE A 11 -6.902 3.186 -4.223 1.00 0.00 N ATOM 144 CA ILE A 11 -7.516 1.901 -3.865 1.00 0.00 C ATOM 145 C ILE A 11 -9.036 2.016 -3.785 1.00 0.00 C ATOM 146 O ILE A 11 -9.640 2.276 -2.739 1.00 0.00 O ATOM 147 CB ILE A 11 -6.840 1.271 -2.636 1.00 0.00 C ATOM 148 CG1 ILE A 11 -7.218 -0.200 -2.485 1.00 0.00 C ATOM 149 CG2 ILE A 11 -7.143 1.992 -1.313 1.00 0.00 C ATOM 150 CD1 ILE A 11 -7.136 -1.001 -3.778 1.00 0.00 C ATOM 0 H ILE A 11 -6.360 3.617 -3.474 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.334 1.187 -4.668 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.772 1.374 -2.830 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.562 -0.658 -1.745 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.234 -0.264 -2.094 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.629 1.485 -0.496 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.798 3.024 -1.374 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.217 1.979 -1.129 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.420 -2.035 -3.584 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.813 -0.571 -4.516 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.116 -0.971 -4.161 1.00 0.00 H new ATOM 162 N GLN A 12 -9.632 1.818 -4.950 1.00 0.00 N ATOM 163 CA GLN A 12 -11.091 1.798 -5.104 1.00 0.00 C ATOM 164 C GLN A 12 -11.756 0.709 -4.235 1.00 0.00 C ATOM 165 O GLN A 12 -12.882 0.901 -3.802 1.00 0.00 O ATOM 166 CB GLN A 12 -11.422 1.644 -6.587 1.00 0.00 C ATOM 167 CG GLN A 12 -12.009 2.947 -7.149 1.00 0.00 C ATOM 168 CD GLN A 12 -13.550 2.973 -7.159 1.00 0.00 C ATOM 169 OE1 GLN A 12 -14.249 1.986 -7.024 1.00 0.00 O ATOM 170 NE2 GLN A 12 -14.113 4.132 -7.446 1.00 0.00 N ATOM 0 H GLN A 12 -9.123 1.666 -5.821 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.503 2.740 -4.744 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -10.522 1.376 -7.140 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -12.134 0.830 -6.723 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -11.643 3.786 -6.557 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -11.644 3.091 -8.166 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.536 4.965 -7.561 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -15.125 4.195 -7.553 1.00 0.00 H new ATOM 179 N THR A 13 -10.930 -0.264 -3.837 1.00 0.00 N ATOM 180 CA THR A 13 -11.315 -1.385 -2.959 1.00 0.00 C ATOM 181 C THR A 13 -10.179 -1.875 -2.061 1.00 0.00 C ATOM 182 O THR A 13 -9.276 -2.576 -2.524 1.00 0.00 O ATOM 183 CB THR A 13 -12.020 -2.479 -3.769 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.393 -2.134 -3.702 1.00 0.00 O ATOM 185 CG2 THR A 13 -11.860 -3.940 -3.318 1.00 0.00 C ATOM 0 H THR A 13 -9.951 -0.299 -4.121 1.00 0.00 H new ATOM 0 HA THR A 13 -12.046 -1.017 -2.239 1.00 0.00 H new ATOM 0 HB THR A 13 -11.560 -2.487 -4.757 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.485 -1.158 -3.686 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.417 -4.592 -3.991 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.805 -4.214 -3.338 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.244 -4.052 -2.304 1.00 0.00 H new ATOM 193 N PRO A 14 -10.255 -1.554 -0.767 1.00 0.00 N ATOM 194 CA PRO A 14 -9.272 -2.027 0.204 1.00 0.00 C ATOM 195 C PRO A 14 -9.332 -3.532 0.466 1.00 0.00 C ATOM 196 O PRO A 14 -10.317 -4.047 0.979 1.00 0.00 O ATOM 197 CB PRO A 14 -9.557 -1.217 1.474 1.00 0.00 C ATOM 198 CG PRO A 14 -10.926 -0.588 1.337 1.00 0.00 C ATOM 199 CD PRO A 14 -11.223 -0.615 -0.164 1.00 0.00 C ATOM 0 HA PRO A 14 -8.260 -1.878 -0.173 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.521 -1.862 2.352 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.797 -0.448 1.612 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.675 -1.146 1.898 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.933 0.431 1.723 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -12.246 -0.940 -0.351 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -11.120 0.380 -0.598 1.00 0.00 H new ATOM 207 N LEU A 15 -8.268 -4.216 0.069 1.00 0.00 N ATOM 208 CA LEU A 15 -8.209 -5.692 0.181 1.00 0.00 C ATOM 209 C LEU A 15 -7.391 -6.153 1.411 1.00 0.00 C ATOM 210 O LEU A 15 -6.643 -5.343 1.953 1.00 0.00 O ATOM 211 CB LEU A 15 -7.748 -6.295 -1.148 1.00 0.00 C ATOM 212 CG LEU A 15 -6.551 -5.601 -1.789 1.00 0.00 C ATOM 213 CD1 LEU A 15 -5.737 -6.688 -2.450 1.00 0.00 C ATOM 214 CD2 LEU A 15 -6.976 -4.587 -2.846 1.00 0.00 C ATOM 0 H LEU A 15 -7.433 -3.789 -0.332 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.211 -6.078 0.370 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.498 -7.344 -0.987 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.582 -6.271 -1.850 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.990 -5.056 -1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.862 -6.248 -2.928 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.415 -7.409 -1.699 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.345 -7.193 -3.201 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.091 -4.117 -3.276 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.536 -5.094 -3.632 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.605 -3.824 -2.387 1.00 0.00 H new ATOM 226 N PRO A 16 -7.609 -7.346 1.978 1.00 0.00 N ATOM 227 CA PRO A 16 -6.865 -7.764 3.197 1.00 0.00 C ATOM 228 C PRO A 16 -5.386 -8.029 2.892 1.00 0.00 C ATOM 229 O PRO A 16 -5.075 -8.553 1.826 1.00 0.00 O ATOM 230 CB PRO A 16 -7.596 -9.019 3.664 1.00 0.00 C ATOM 231 CG PRO A 16 -8.204 -9.612 2.403 1.00 0.00 C ATOM 232 CD PRO A 16 -8.544 -8.390 1.536 1.00 0.00 C ATOM 0 HA PRO A 16 -6.849 -6.992 3.966 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.911 -9.721 4.140 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -8.365 -8.778 4.397 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.503 -10.276 1.897 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.094 -10.200 2.629 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.419 -8.610 0.476 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.579 -8.080 1.678 1.00 0.00 H new ATOM 240 N SER A 17 -4.525 -7.844 3.901 1.00 0.00 N ATOM 241 CA SER A 17 -3.079 -8.117 3.769 1.00 0.00 C ATOM 242 C SER A 17 -2.744 -9.599 3.506 1.00 0.00 C ATOM 243 O SER A 17 -1.693 -9.914 2.952 1.00 0.00 O ATOM 244 CB SER A 17 -2.261 -7.627 4.974 1.00 0.00 C ATOM 245 OG SER A 17 -2.452 -8.490 6.103 1.00 0.00 O ATOM 0 H SER A 17 -4.801 -7.505 4.823 1.00 0.00 H new ATOM 0 HA SER A 17 -2.792 -7.544 2.888 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.204 -7.592 4.712 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.559 -6.611 5.233 1.00 0.00 H new ATOM 0 HG SER A 17 -1.922 -8.162 6.859 1.00 0.00 H new ATOM 251 N ARG A 18 -3.773 -10.441 3.655 1.00 0.00 N ATOM 252 CA ARG A 18 -3.739 -11.879 3.341 1.00 0.00 C ATOM 253 C ARG A 18 -3.793 -12.198 1.836 1.00 0.00 C ATOM 254 O ARG A 18 -3.879 -13.357 1.431 1.00 0.00 O ATOM 255 CB ARG A 18 -4.899 -12.573 4.049 1.00 0.00 C ATOM 256 CG ARG A 18 -4.360 -13.198 5.327 1.00 0.00 C ATOM 257 CD ARG A 18 -5.244 -14.392 5.697 1.00 0.00 C ATOM 258 NE ARG A 18 -4.514 -15.229 6.664 1.00 0.00 N ATOM 259 CZ ARG A 18 -5.067 -16.142 7.465 1.00 0.00 C ATOM 260 NH1 ARG A 18 -6.378 -16.369 7.464 1.00 0.00 N ATOM 261 NH2 ARG A 18 -4.302 -16.850 8.283 1.00 0.00 N ATOM 0 H ARG A 18 -4.680 -10.135 4.007 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.777 -12.249 3.694 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.689 -11.858 4.278 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.337 -13.337 3.406 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.329 -13.521 5.185 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.356 -12.465 6.134 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.185 -14.048 6.127 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.493 -14.970 4.807 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.504 -15.101 6.727 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.987 -15.839 6.840 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.774 -17.073 8.087 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.294 -16.696 8.299 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.721 -17.549 8.897 1.00 0.00 H new ATOM 275 N ALA A 19 -3.780 -11.153 1.033 1.00 0.00 N ATOM 276 CA ALA A 19 -3.755 -11.242 -0.442 1.00 0.00 C ATOM 277 C ALA A 19 -2.570 -10.480 -1.043 1.00 0.00 C ATOM 278 O ALA A 19 -2.337 -10.560 -2.244 1.00 0.00 O ATOM 279 CB ALA A 19 -5.097 -10.708 -0.975 1.00 0.00 C ATOM 0 H ALA A 19 -3.786 -10.193 1.378 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.623 -12.282 -0.740 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.104 -10.763 -2.064 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.913 -11.311 -0.576 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.226 -9.671 -0.663 1.00 0.00 H new ATOM 285 N ILE A 20 -1.716 -9.921 -0.185 1.00 0.00 N ATOM 286 CA ILE A 20 -0.590 -9.072 -0.600 1.00 0.00 C ATOM 287 C ILE A 20 0.687 -9.923 -0.687 1.00 0.00 C ATOM 288 O ILE A 20 1.165 -10.450 0.313 1.00 0.00 O ATOM 289 CB ILE A 20 -0.494 -7.871 0.371 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.578 -6.819 0.091 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.851 -7.154 0.261 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.053 -7.178 0.192 1.00 0.00 C ATOM 0 H ILE A 20 -1.783 -10.043 0.825 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.738 -8.657 -1.597 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.621 -8.297 1.366 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.403 -5.988 0.774 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.408 -6.444 -0.918 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.876 -6.318 0.960 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.655 -7.850 0.500 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.983 -6.782 -0.755 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.658 -6.302 -0.042 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.282 -7.976 -0.514 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.277 -7.514 1.205 1.00 0.00 H new ATOM 304 N VAL A 21 1.187 -9.987 -1.908 1.00 0.00 N ATOM 305 CA VAL A 21 2.434 -10.720 -2.201 1.00 0.00 C ATOM 306 C VAL A 21 3.683 -9.837 -2.029 1.00 0.00 C ATOM 307 O VAL A 21 4.654 -10.242 -1.401 1.00 0.00 O ATOM 308 CB VAL A 21 2.289 -11.437 -3.563 1.00 0.00 C ATOM 309 CG1 VAL A 21 3.217 -10.986 -4.710 1.00 0.00 C ATOM 310 CG2 VAL A 21 2.473 -12.934 -3.323 1.00 0.00 C ATOM 0 H VAL A 21 0.759 -9.545 -2.721 1.00 0.00 H new ATOM 0 HA VAL A 21 2.599 -11.505 -1.463 1.00 0.00 H new ATOM 0 HB VAL A 21 1.296 -11.164 -3.922 1.00 0.00 H new ATOM 0 HG11 VAL A 21 3.004 -11.574 -5.603 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.047 -9.930 -4.922 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.256 -11.134 -4.417 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.376 -13.469 -4.268 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.462 -13.116 -2.903 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.712 -13.287 -2.627 1.00 0.00 H new ATOM 320 N GLY A 22 3.605 -8.629 -2.572 1.00 0.00 N ATOM 321 CA GLY A 22 4.706 -7.659 -2.564 1.00 0.00 C ATOM 322 C GLY A 22 4.123 -6.274 -2.735 1.00 0.00 C ATOM 323 O GLY A 22 3.023 -6.132 -3.251 1.00 0.00 O ATOM 0 H GLY A 22 2.766 -8.285 -3.038 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.262 -7.724 -1.629 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.409 -7.877 -3.368 1.00 0.00 H new ATOM 327 N PHE A 23 4.659 -5.358 -1.955 1.00 0.00 N ATOM 328 CA PHE A 23 4.204 -3.970 -1.935 1.00 0.00 C ATOM 329 C PHE A 23 5.349 -3.003 -1.646 1.00 0.00 C ATOM 330 O PHE A 23 6.441 -3.419 -1.295 1.00 0.00 O ATOM 331 CB PHE A 23 3.075 -3.790 -0.919 1.00 0.00 C ATOM 332 CG PHE A 23 3.445 -4.137 0.508 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.783 -5.477 0.835 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.464 -3.112 1.466 1.00 0.00 C ATOM 335 CE1 PHE A 23 4.193 -5.801 2.137 1.00 0.00 C ATOM 336 CE2 PHE A 23 3.841 -3.439 2.776 1.00 0.00 C ATOM 337 CZ PHE A 23 4.217 -4.771 3.086 1.00 0.00 C ATOM 0 H PHE A 23 5.427 -5.549 -1.311 1.00 0.00 H new ATOM 0 HA PHE A 23 3.821 -3.735 -2.928 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.738 -2.754 -0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.230 -4.409 -1.222 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.724 -6.248 0.081 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.196 -2.100 1.202 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.480 -6.809 2.398 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.845 -2.681 3.545 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.534 -5.000 4.093 1.00 0.00 H new ATOM 347 N THR A 24 4.990 -1.726 -1.688 1.00 0.00 N ATOM 348 CA THR A 24 5.965 -0.636 -1.591 1.00 0.00 C ATOM 349 C THR A 24 5.259 0.619 -1.075 1.00 0.00 C ATOM 350 O THR A 24 4.031 0.734 -1.048 1.00 0.00 O ATOM 351 CB THR A 24 6.611 -0.376 -2.969 1.00 0.00 C ATOM 352 OG1 THR A 24 6.592 -1.550 -3.785 1.00 0.00 O ATOM 353 CG2 THR A 24 8.062 0.082 -2.790 1.00 0.00 C ATOM 0 H THR A 24 4.024 -1.414 -1.789 1.00 0.00 H new ATOM 0 HA THR A 24 6.758 -0.910 -0.895 1.00 0.00 H new ATOM 0 HB THR A 24 6.030 0.402 -3.464 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.006 -1.353 -4.651 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.510 0.263 -3.767 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.084 1.001 -2.205 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.626 -0.692 -2.270 1.00 0.00 H new ATOM 361 N ARG A 25 6.084 1.550 -0.631 1.00 0.00 N ATOM 362 CA ARG A 25 5.633 2.807 -0.015 1.00 0.00 C ATOM 363 C ARG A 25 5.678 3.909 -1.074 1.00 0.00 C ATOM 364 O ARG A 25 6.555 3.931 -1.930 1.00 0.00 O ATOM 365 CB ARG A 25 6.556 3.222 1.138 1.00 0.00 C ATOM 366 CG ARG A 25 7.224 2.043 1.869 1.00 0.00 C ATOM 367 CD ARG A 25 8.018 2.481 3.097 1.00 0.00 C ATOM 368 NE ARG A 25 8.862 3.644 2.802 1.00 0.00 N ATOM 369 CZ ARG A 25 9.287 4.529 3.708 1.00 0.00 C ATOM 370 NH1 ARG A 25 9.019 4.376 4.992 1.00 0.00 N ATOM 371 NH2 ARG A 25 9.988 5.585 3.320 1.00 0.00 N ATOM 0 H ARG A 25 7.099 1.464 -0.684 1.00 0.00 H new ATOM 0 HA ARG A 25 4.625 2.660 0.372 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.333 3.880 0.748 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.980 3.802 1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.458 1.329 2.173 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.889 1.523 1.179 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.332 2.724 3.908 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.641 1.656 3.443 1.00 0.00 H new ATOM 0 HE ARG A 25 9.146 3.788 1.833 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.478 3.571 5.308 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.353 5.063 5.668 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.202 5.720 2.332 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.314 6.262 4.010 1.00 0.00 H new ATOM 385 N GLN A 26 4.704 4.805 -0.988 1.00 0.00 N ATOM 386 CA GLN A 26 4.613 5.946 -1.906 1.00 0.00 C ATOM 387 C GLN A 26 4.343 7.212 -1.111 1.00 0.00 C ATOM 388 O GLN A 26 3.316 7.363 -0.462 1.00 0.00 O ATOM 389 CB GLN A 26 3.478 5.716 -2.914 1.00 0.00 C ATOM 390 CG GLN A 26 3.534 6.656 -4.122 1.00 0.00 C ATOM 391 CD GLN A 26 2.350 6.398 -5.045 1.00 0.00 C ATOM 392 OE1 GLN A 26 1.144 6.563 -4.528 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 2.455 6.092 -6.223 1.00 0.00 N flip ATOM 0 H GLN A 26 3.960 4.768 -0.291 1.00 0.00 H new ATOM 0 HA GLN A 26 5.553 6.049 -2.448 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.517 4.685 -3.264 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.521 5.845 -2.408 1.00 0.00 H new ATOM 0 HG2 GLN A 26 3.523 7.693 -3.786 1.00 0.00 H new ATOM 0 HG3 GLN A 26 4.467 6.507 -4.665 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.379 5.961 -6.636 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.619 5.967 -6.794 1.00 0.00 H new ATOM 402 N MET A 27 5.366 8.048 -1.120 1.00 0.00 N ATOM 403 CA MET A 27 5.325 9.378 -0.493 1.00 0.00 C ATOM 404 C MET A 27 4.364 10.319 -1.231 1.00 0.00 C ATOM 405 O MET A 27 3.793 9.982 -2.275 1.00 0.00 O ATOM 406 CB MET A 27 6.751 9.933 -0.433 1.00 0.00 C ATOM 407 CG MET A 27 7.360 10.188 -1.817 1.00 0.00 C ATOM 408 SD MET A 27 8.912 11.157 -1.757 1.00 0.00 S ATOM 409 CE MET A 27 10.079 9.848 -2.040 1.00 0.00 C ATOM 0 H MET A 27 6.259 7.832 -1.563 1.00 0.00 H new ATOM 0 HA MET A 27 4.936 9.294 0.522 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.748 10.865 0.132 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.384 9.232 0.112 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.555 9.232 -2.302 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.633 10.716 -2.434 1.00 0.00 H new ATOM 0 HE1 MET A 27 11.090 10.255 -2.037 1.00 0.00 H new ATOM 0 HE2 MET A 27 9.986 9.101 -1.252 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.878 9.384 -3.005 1.00 0.00 H new ATOM 419 N ALA A 28 4.362 11.568 -0.772 1.00 0.00 N ATOM 420 CA ALA A 28 3.551 12.654 -1.336 1.00 0.00 C ATOM 421 C ALA A 28 4.458 13.768 -1.894 1.00 0.00 C ATOM 422 O ALA A 28 4.956 14.612 -1.143 1.00 0.00 O ATOM 423 CB ALA A 28 2.661 13.173 -0.201 1.00 0.00 C ATOM 0 H ALA A 28 4.935 11.864 0.019 1.00 0.00 H new ATOM 0 HA ALA A 28 2.940 12.303 -2.168 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.036 13.985 -0.571 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.027 12.364 0.163 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.286 13.539 0.613 1.00 0.00 H new ATOM 429 N ASP A 29 4.850 13.595 -3.155 1.00 0.00 N ATOM 430 CA ASP A 29 5.753 14.509 -3.899 1.00 0.00 C ATOM 431 C ASP A 29 6.019 14.079 -5.346 1.00 0.00 C ATOM 432 O ASP A 29 6.060 14.917 -6.240 1.00 0.00 O ATOM 433 CB ASP A 29 7.124 14.691 -3.233 1.00 0.00 C ATOM 434 CG ASP A 29 7.318 16.055 -2.570 1.00 0.00 C ATOM 435 OD1 ASP A 29 6.407 16.901 -2.637 1.00 0.00 O ATOM 436 OD2 ASP A 29 8.455 16.246 -2.074 1.00 0.00 O ATOM 0 H ASP A 29 4.547 12.797 -3.714 1.00 0.00 H new ATOM 0 HA ASP A 29 5.199 15.448 -3.888 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.258 13.912 -2.483 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.902 14.549 -3.983 1.00 0.00 H new ATOM 442 N GLU A 30 6.350 12.796 -5.487 1.00 0.00 N ATOM 443 CA GLU A 30 6.679 12.192 -6.789 1.00 0.00 C ATOM 444 C GLU A 30 5.455 12.200 -7.739 1.00 0.00 C ATOM 445 O GLU A 30 4.587 13.067 -7.621 1.00 0.00 O ATOM 446 CB GLU A 30 7.212 10.777 -6.511 1.00 0.00 C ATOM 447 CG GLU A 30 8.296 10.381 -7.536 1.00 0.00 C ATOM 448 CD GLU A 30 9.708 10.772 -7.083 1.00 0.00 C ATOM 449 OE1 GLU A 30 9.925 11.944 -6.699 1.00 0.00 O ATOM 450 OE2 GLU A 30 10.552 9.847 -7.097 1.00 0.00 O ATOM 0 H GLU A 30 6.399 12.142 -4.706 1.00 0.00 H new ATOM 0 HA GLU A 30 7.443 12.771 -7.307 1.00 0.00 H new ATOM 0 HB2 GLU A 30 7.626 10.732 -5.504 1.00 0.00 H new ATOM 0 HB3 GLU A 30 6.391 10.061 -6.550 1.00 0.00 H new ATOM 0 HG2 GLU A 30 8.257 9.305 -7.703 1.00 0.00 H new ATOM 0 HG3 GLU A 30 8.079 10.859 -8.491 1.00 0.00 H new ATOM 457 N ALA A 31 5.301 11.160 -8.559 1.00 0.00 N ATOM 458 CA ALA A 31 4.113 10.947 -9.412 1.00 0.00 C ATOM 459 C ALA A 31 2.791 11.044 -8.618 1.00 0.00 C ATOM 460 O ALA A 31 1.796 11.512 -9.153 1.00 0.00 O ATOM 461 CB ALA A 31 4.221 9.589 -10.109 1.00 0.00 C ATOM 0 H ALA A 31 6.003 10.427 -8.657 1.00 0.00 H new ATOM 0 HA ALA A 31 4.091 11.743 -10.156 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.345 9.432 -10.738 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.119 9.567 -10.726 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.276 8.799 -9.360 1.00 0.00 H new ATOM 467 N CYS A 32 2.889 10.735 -7.325 1.00 0.00 N ATOM 468 CA CYS A 32 1.801 10.972 -6.359 1.00 0.00 C ATOM 469 C CYS A 32 2.099 12.147 -5.457 1.00 0.00 C ATOM 470 O CYS A 32 3.212 12.303 -4.952 1.00 0.00 O ATOM 471 CB CYS A 32 1.474 9.746 -5.521 1.00 0.00 C ATOM 472 SG CYS A 32 0.149 8.719 -6.267 1.00 0.00 S ATOM 0 H CYS A 32 3.721 10.314 -6.912 1.00 0.00 H new ATOM 0 HA CYS A 32 0.922 11.203 -6.960 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.373 9.142 -5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.166 10.062 -4.524 1.00 0.00 H new ATOM 0 HG CYS A 32 0.146 7.544 -5.711 1.00 0.00 H new ATOM 477 N ASP A 33 1.033 12.886 -5.202 1.00 0.00 N ATOM 478 CA ASP A 33 1.071 14.025 -4.263 1.00 0.00 C ATOM 479 C ASP A 33 0.464 13.653 -2.900 1.00 0.00 C ATOM 480 O ASP A 33 0.491 14.443 -1.961 1.00 0.00 O ATOM 481 CB ASP A 33 0.323 15.177 -4.910 1.00 0.00 C ATOM 482 CG ASP A 33 0.547 16.541 -4.246 1.00 0.00 C ATOM 483 OD1 ASP A 33 0.063 16.739 -3.120 1.00 0.00 O ATOM 484 OD2 ASP A 33 1.040 17.419 -4.982 1.00 0.00 O ATOM 0 H ASP A 33 0.120 12.727 -5.628 1.00 0.00 H new ATOM 0 HA ASP A 33 2.103 14.313 -4.064 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.622 15.244 -5.956 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.744 14.953 -4.897 1.00 0.00 H new ATOM 490 N ILE A 34 -0.040 12.427 -2.800 1.00 0.00 N ATOM 491 CA ILE A 34 -0.554 11.865 -1.542 1.00 0.00 C ATOM 492 C ILE A 34 0.179 10.564 -1.264 1.00 0.00 C ATOM 493 O ILE A 34 0.672 9.875 -2.166 1.00 0.00 O ATOM 494 CB ILE A 34 -2.075 11.663 -1.537 1.00 0.00 C ATOM 495 CG1 ILE A 34 -2.526 10.727 -2.674 1.00 0.00 C ATOM 496 CG2 ILE A 34 -2.746 13.042 -1.508 1.00 0.00 C ATOM 497 CD1 ILE A 34 -4.039 10.479 -2.799 1.00 0.00 C ATOM 0 H ILE A 34 -0.107 11.786 -3.591 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.365 12.586 -0.746 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.399 11.137 -0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.169 11.140 -3.618 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.032 9.764 -2.540 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.829 12.920 -1.504 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.438 13.578 -0.610 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.448 13.610 -2.389 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.229 9.805 -3.634 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.411 10.030 -1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.550 11.426 -2.973 1.00 0.00 H new ATOM 509 N ASN A 35 0.230 10.281 0.023 1.00 0.00 N ATOM 510 CA ASN A 35 0.837 9.045 0.517 1.00 0.00 C ATOM 511 C ASN A 35 -0.076 7.881 0.109 1.00 0.00 C ATOM 512 O ASN A 35 -1.285 7.910 0.342 1.00 0.00 O ATOM 513 CB ASN A 35 0.970 9.136 2.039 1.00 0.00 C ATOM 514 CG ASN A 35 1.733 10.361 2.508 1.00 0.00 C ATOM 515 OD1 ASN A 35 1.192 11.454 2.643 1.00 0.00 O ATOM 516 ND2 ASN A 35 3.023 10.221 2.724 1.00 0.00 N ATOM 0 H ASN A 35 -0.141 10.888 0.754 1.00 0.00 H new ATOM 0 HA ASN A 35 1.830 8.888 0.096 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -0.026 9.146 2.483 1.00 0.00 H new ATOM 0 HB3 ASN A 35 1.474 8.242 2.406 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.583 11.025 3.006 1.00 0.00 H new ATOM 0 HD22 ASN A 35 3.463 9.308 2.609 1.00 0.00 H new ATOM 523 N ALA A 36 0.505 6.913 -0.593 1.00 0.00 N ATOM 524 CA ALA A 36 -0.189 5.673 -0.967 1.00 0.00 C ATOM 525 C ALA A 36 0.729 4.461 -0.829 1.00 0.00 C ATOM 526 O ALA A 36 1.912 4.591 -0.511 1.00 0.00 O ATOM 527 CB ALA A 36 -0.818 5.769 -2.359 1.00 0.00 C ATOM 0 H ALA A 36 1.470 6.960 -0.921 1.00 0.00 H new ATOM 0 HA ALA A 36 -1.012 5.533 -0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -1.321 4.832 -2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.542 6.584 -2.376 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -0.040 5.960 -3.098 1.00 0.00 H new ATOM 533 N ILE A 37 0.116 3.287 -0.762 1.00 0.00 N ATOM 534 CA ILE A 37 0.864 2.027 -0.613 1.00 0.00 C ATOM 535 C ILE A 37 0.560 1.193 -1.839 1.00 0.00 C ATOM 536 O ILE A 37 -0.544 0.696 -2.006 1.00 0.00 O ATOM 537 CB ILE A 37 0.542 1.245 0.666 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.791 2.228 1.811 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.327 -0.082 0.726 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.255 1.678 3.143 1.00 0.00 C ATOM 0 H ILE A 37 -0.896 3.171 -0.808 1.00 0.00 H new ATOM 0 HA ILE A 37 1.924 2.264 -0.524 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.491 0.902 0.721 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.534 2.950 1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.134 2.779 1.983 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.076 -0.612 1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.064 -0.700 -0.133 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.397 0.127 0.708 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.387 2.498 3.849 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.510 0.983 3.529 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.203 1.157 3.011 1.00 0.00 H new ATOM 552 N ILE A 38 1.619 1.114 -2.630 1.00 0.00 N ATOM 553 CA ILE A 38 1.659 0.323 -3.865 1.00 0.00 C ATOM 554 C ILE A 38 1.697 -1.169 -3.529 1.00 0.00 C ATOM 555 O ILE A 38 2.718 -1.648 -3.072 1.00 0.00 O ATOM 556 CB ILE A 38 2.823 0.858 -4.697 1.00 0.00 C ATOM 557 CG1 ILE A 38 2.291 1.974 -5.581 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.539 -0.144 -5.598 1.00 0.00 C ATOM 559 CD1 ILE A 38 3.035 3.229 -5.189 1.00 0.00 C ATOM 0 H ILE A 38 2.492 1.603 -2.435 1.00 0.00 H new ATOM 0 HA ILE A 38 0.762 0.424 -4.475 1.00 0.00 H new ATOM 0 HB ILE A 38 3.569 1.175 -3.968 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.450 1.743 -6.634 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.217 2.101 -5.441 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.344 0.359 -6.134 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.955 -0.948 -4.990 1.00 0.00 H new ATOM 0 HG23 ILE A 38 2.831 -0.560 -6.314 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.687 4.063 -5.798 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.852 3.447 -4.137 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.103 3.084 -5.349 1.00 0.00 H new ATOM 571 N PHE A 39 0.559 -1.824 -3.634 1.00 0.00 N ATOM 572 CA PHE A 39 0.385 -3.267 -3.405 1.00 0.00 C ATOM 573 C PHE A 39 0.418 -4.044 -4.718 1.00 0.00 C ATOM 574 O PHE A 39 -0.026 -3.550 -5.745 1.00 0.00 O ATOM 575 CB PHE A 39 -0.931 -3.537 -2.685 1.00 0.00 C ATOM 576 CG PHE A 39 -0.880 -3.092 -1.224 1.00 0.00 C ATOM 577 CD1 PHE A 39 -0.144 -3.912 -0.355 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.655 -2.020 -0.722 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.192 -3.700 1.028 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.697 -1.802 0.667 1.00 0.00 C ATOM 581 CZ PHE A 39 -0.987 -2.647 1.537 1.00 0.00 C ATOM 0 H PHE A 39 -0.312 -1.359 -3.891 1.00 0.00 H new ATOM 0 HA PHE A 39 1.214 -3.604 -2.782 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.739 -3.014 -3.196 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -1.160 -4.602 -2.733 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.463 -4.711 -0.755 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.206 -1.379 -1.395 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.371 -4.333 1.698 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.277 -0.983 1.066 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.049 -2.491 2.604 1.00 0.00 H new ATOM 591 N HIS A 40 0.966 -5.245 -4.664 1.00 0.00 N ATOM 592 CA HIS A 40 1.119 -6.146 -5.819 1.00 0.00 C ATOM 593 C HIS A 40 0.733 -7.549 -5.360 1.00 0.00 C ATOM 594 O HIS A 40 1.529 -8.343 -4.861 1.00 0.00 O ATOM 595 CB HIS A 40 2.565 -6.203 -6.323 1.00 0.00 C ATOM 596 CG HIS A 40 3.209 -4.825 -6.405 1.00 0.00 C ATOM 597 ND1 HIS A 40 2.934 -3.905 -7.312 1.00 0.00 N ATOM 598 CD2 HIS A 40 4.206 -4.382 -5.640 1.00 0.00 C ATOM 599 CE1 HIS A 40 3.785 -2.908 -7.146 1.00 0.00 C ATOM 600 NE2 HIS A 40 4.542 -3.176 -6.086 1.00 0.00 N ATOM 0 H HIS A 40 1.330 -5.642 -3.798 1.00 0.00 H new ATOM 0 HA HIS A 40 0.490 -5.776 -6.629 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.153 -6.836 -5.659 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.585 -6.669 -7.308 1.00 0.00 H new ATOM 0 HD2 HIS A 40 4.658 -4.906 -4.811 1.00 0.00 H new ATOM 0 HE1 HIS A 40 3.854 -2.026 -7.765 1.00 0.00 H new ATOM 0 HE2 HIS A 40 5.254 -2.565 -5.686 1.00 0.00 H new ATOM 609 N THR A 41 -0.570 -7.663 -5.205 1.00 0.00 N ATOM 610 CA THR A 41 -1.211 -8.923 -4.821 1.00 0.00 C ATOM 611 C THR A 41 -1.011 -9.994 -5.886 1.00 0.00 C ATOM 612 O THR A 41 -0.492 -9.732 -6.970 1.00 0.00 O ATOM 613 CB THR A 41 -2.689 -8.621 -4.606 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.149 -7.938 -5.760 1.00 0.00 O ATOM 615 CG2 THR A 41 -2.839 -7.709 -3.394 1.00 0.00 C ATOM 0 H THR A 41 -1.222 -6.890 -5.339 1.00 0.00 H new ATOM 0 HA THR A 41 -0.765 -9.318 -3.909 1.00 0.00 H new ATOM 0 HB THR A 41 -3.257 -9.536 -4.440 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.525 -8.089 -6.500 1.00 0.00 H new ATOM 0 HG21 THR A 41 -3.894 -7.488 -3.233 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.434 -8.206 -2.512 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.296 -6.780 -3.568 1.00 0.00 H new ATOM 623 N LYS A 42 -1.390 -11.215 -5.537 1.00 0.00 N ATOM 624 CA LYS A 42 -1.227 -12.347 -6.480 1.00 0.00 C ATOM 625 C LYS A 42 -2.392 -12.470 -7.483 1.00 0.00 C ATOM 626 O LYS A 42 -2.333 -13.248 -8.426 1.00 0.00 O ATOM 627 CB LYS A 42 -0.985 -13.648 -5.696 1.00 0.00 C ATOM 628 CG LYS A 42 -0.225 -14.669 -6.540 1.00 0.00 C ATOM 629 CD LYS A 42 1.215 -14.228 -6.806 1.00 0.00 C ATOM 630 CE LYS A 42 1.791 -14.858 -8.062 1.00 0.00 C ATOM 631 NZ LYS A 42 2.203 -13.776 -8.972 1.00 0.00 N ATOM 0 H LYS A 42 -1.803 -11.459 -4.637 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.349 -12.146 -7.094 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -0.421 -13.430 -4.789 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.940 -14.070 -5.383 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.222 -15.632 -6.029 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.742 -14.813 -7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.248 -13.143 -6.899 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.837 -14.494 -5.951 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.643 -15.491 -7.813 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.049 -15.496 -8.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.601 -14.186 -9.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.377 -13.191 -9.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.922 -13.186 -8.507 1.00 0.00 H new ATOM 645 N LYS A 43 -3.410 -11.641 -7.281 1.00 0.00 N ATOM 646 CA LYS A 43 -4.611 -11.607 -8.137 1.00 0.00 C ATOM 647 C LYS A 43 -5.212 -10.191 -8.263 1.00 0.00 C ATOM 648 O LYS A 43 -6.410 -9.975 -8.149 1.00 0.00 O ATOM 649 CB LYS A 43 -5.598 -12.632 -7.570 1.00 0.00 C ATOM 650 CG LYS A 43 -6.568 -13.124 -8.649 1.00 0.00 C ATOM 651 CD LYS A 43 -6.759 -14.625 -8.527 1.00 0.00 C ATOM 652 CE LYS A 43 -7.791 -15.126 -9.542 1.00 0.00 C ATOM 653 NZ LYS A 43 -7.847 -16.591 -9.486 1.00 0.00 N ATOM 0 H LYS A 43 -3.434 -10.966 -6.517 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.352 -11.873 -9.162 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.050 -13.479 -7.157 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.159 -12.185 -6.749 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.527 -12.617 -8.546 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.181 -12.877 -9.638 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.808 -15.132 -8.689 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.085 -14.874 -7.517 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.771 -14.703 -9.321 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.521 -14.798 -10.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -8.546 -16.938 -10.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.912 -16.983 -9.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.123 -16.892 -8.529 1.00 0.00 H new ATOM 667 N ARG A 44 -4.300 -9.225 -8.411 1.00 0.00 N ATOM 668 CA ARG A 44 -4.634 -7.796 -8.644 1.00 0.00 C ATOM 669 C ARG A 44 -3.338 -7.037 -8.921 1.00 0.00 C ATOM 670 O ARG A 44 -2.277 -7.314 -8.357 1.00 0.00 O ATOM 671 CB ARG A 44 -5.308 -7.173 -7.410 1.00 0.00 C ATOM 672 CG ARG A 44 -6.711 -6.620 -7.636 1.00 0.00 C ATOM 673 CD ARG A 44 -7.317 -6.245 -6.281 1.00 0.00 C ATOM 674 NE ARG A 44 -8.074 -7.374 -5.702 1.00 0.00 N ATOM 675 CZ ARG A 44 -9.120 -7.246 -4.880 1.00 0.00 C ATOM 676 NH1 ARG A 44 -9.518 -6.054 -4.466 1.00 0.00 N ATOM 677 NH2 ARG A 44 -9.776 -8.307 -4.452 1.00 0.00 N ATOM 0 H ARG A 44 -3.296 -9.404 -8.374 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.322 -7.731 -9.487 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.356 -7.927 -6.625 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.674 -6.367 -7.040 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.672 -5.747 -8.287 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.333 -7.362 -8.136 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.524 -5.946 -5.595 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.976 -5.385 -6.400 1.00 0.00 H new ATOM 0 HE ARG A 44 -7.777 -8.319 -5.947 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -9.025 -5.216 -4.774 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -10.318 -5.973 -3.839 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -9.487 -9.239 -4.748 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.573 -8.195 -3.825 1.00 0.00 H new ATOM 691 N LYS A 45 -3.445 -6.174 -9.915 1.00 0.00 N ATOM 692 CA LYS A 45 -2.330 -5.284 -10.303 1.00 0.00 C ATOM 693 C LYS A 45 -1.970 -4.307 -9.173 1.00 0.00 C ATOM 694 O LYS A 45 -2.497 -4.404 -8.058 1.00 0.00 O ATOM 695 CB LYS A 45 -2.675 -4.573 -11.621 1.00 0.00 C ATOM 696 CG LYS A 45 -2.443 -5.526 -12.781 1.00 0.00 C ATOM 697 CD LYS A 45 -2.263 -4.772 -14.101 1.00 0.00 C ATOM 698 CE LYS A 45 -1.713 -5.687 -15.200 1.00 0.00 C ATOM 699 NZ LYS A 45 -0.292 -6.022 -14.952 1.00 0.00 N ATOM 0 H LYS A 45 -4.288 -6.059 -10.478 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.434 -5.882 -10.472 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.714 -4.243 -11.609 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.059 -3.682 -11.739 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -1.559 -6.132 -12.584 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.287 -6.211 -12.864 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.220 -4.356 -14.417 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -1.584 -3.932 -13.952 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -2.303 -6.602 -15.245 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.811 -5.197 -16.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 0.131 -6.405 -15.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 0.222 -5.165 -14.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -0.230 -6.732 -14.195 1.00 0.00 H new ATOM 713 N SER A 46 -1.025 -3.418 -9.466 1.00 0.00 N ATOM 714 CA SER A 46 -0.595 -2.371 -8.523 1.00 0.00 C ATOM 715 C SER A 46 -1.793 -1.612 -7.931 1.00 0.00 C ATOM 716 O SER A 46 -2.710 -1.190 -8.622 1.00 0.00 O ATOM 717 CB SER A 46 0.402 -1.411 -9.167 1.00 0.00 C ATOM 718 OG SER A 46 0.239 -1.378 -10.592 1.00 0.00 O ATOM 0 H SER A 46 -0.533 -3.397 -10.359 1.00 0.00 H new ATOM 0 HA SER A 46 -0.086 -2.872 -7.700 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.264 -0.410 -8.759 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.418 -1.718 -8.921 1.00 0.00 H new ATOM 0 HG SER A 46 0.888 -0.755 -10.981 1.00 0.00 H new ATOM 724 N VAL A 47 -1.813 -1.650 -6.613 1.00 0.00 N ATOM 725 CA VAL A 47 -2.888 -1.061 -5.800 1.00 0.00 C ATOM 726 C VAL A 47 -2.301 0.075 -4.984 1.00 0.00 C ATOM 727 O VAL A 47 -1.355 -0.136 -4.257 1.00 0.00 O ATOM 728 CB VAL A 47 -3.512 -2.204 -4.966 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.950 -1.848 -3.535 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.649 -2.853 -5.752 1.00 0.00 C ATOM 0 H VAL A 47 -1.080 -2.093 -6.059 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.692 -0.621 -6.390 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.699 -2.912 -4.805 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.371 -2.730 -3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -3.087 -1.501 -2.966 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.702 -1.060 -3.570 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.086 -3.658 -5.161 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -5.413 -2.107 -5.970 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.260 -3.258 -6.686 1.00 0.00 H new ATOM 740 N CYS A 48 -2.888 1.258 -5.065 1.00 0.00 N ATOM 741 CA CYS A 48 -2.359 2.431 -4.340 1.00 0.00 C ATOM 742 C CYS A 48 -3.284 2.794 -3.179 1.00 0.00 C ATOM 743 O CYS A 48 -4.331 3.406 -3.352 1.00 0.00 O ATOM 744 CB CYS A 48 -2.157 3.646 -5.238 1.00 0.00 C ATOM 745 SG CYS A 48 -2.471 3.376 -7.013 1.00 0.00 S ATOM 0 H CYS A 48 -3.725 1.444 -5.618 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.377 2.147 -3.962 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.811 4.445 -4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.132 3.997 -5.118 1.00 0.00 H new ATOM 0 HG CYS A 48 -2.266 4.483 -7.663 1.00 0.00 H new ATOM 750 N ALA A 49 -2.856 2.418 -1.992 1.00 0.00 N ATOM 751 CA ALA A 49 -3.705 2.590 -0.810 1.00 0.00 C ATOM 752 C ALA A 49 -3.112 3.501 0.256 1.00 0.00 C ATOM 753 O ALA A 49 -2.064 3.187 0.797 1.00 0.00 O ATOM 754 CB ALA A 49 -3.897 1.180 -0.281 1.00 0.00 C ATOM 0 H ALA A 49 -1.944 1.998 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.638 3.086 -1.078 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.524 1.208 0.610 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.378 0.567 -1.044 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.927 0.751 -0.029 1.00 0.00 H new ATOM 760 N ASP A 50 -3.829 4.557 0.632 1.00 0.00 N ATOM 761 CA ASP A 50 -3.307 5.517 1.644 1.00 0.00 C ATOM 762 C ASP A 50 -2.771 4.784 2.902 1.00 0.00 C ATOM 763 O ASP A 50 -3.524 3.949 3.427 1.00 0.00 O ATOM 764 CB ASP A 50 -4.401 6.515 2.028 1.00 0.00 C ATOM 765 CG ASP A 50 -3.935 7.955 1.876 1.00 0.00 C ATOM 766 OD1 ASP A 50 -3.971 8.453 0.729 1.00 0.00 O ATOM 767 OD2 ASP A 50 -3.641 8.569 2.926 1.00 0.00 O ATOM 0 H ASP A 50 -4.756 4.781 0.270 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.471 6.057 1.200 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -5.279 6.350 1.403 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.707 6.339 3.059 1.00 0.00 H new ATOM 773 N PRO A 51 -1.525 5.069 3.325 1.00 0.00 N ATOM 774 CA PRO A 51 -0.833 4.462 4.475 1.00 0.00 C ATOM 775 C PRO A 51 -1.417 4.857 5.825 1.00 0.00 C ATOM 776 O PRO A 51 -0.716 5.272 6.748 1.00 0.00 O ATOM 777 CB PRO A 51 0.652 4.832 4.372 1.00 0.00 C ATOM 778 CG PRO A 51 0.725 5.966 3.376 1.00 0.00 C ATOM 779 CD PRO A 51 -0.635 6.039 2.688 1.00 0.00 C ATOM 0 HA PRO A 51 -0.969 3.381 4.429 1.00 0.00 H new ATOM 0 HB2 PRO A 51 1.047 5.137 5.341 1.00 0.00 H new ATOM 0 HB3 PRO A 51 1.245 3.980 4.039 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.955 6.906 3.877 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.517 5.790 2.648 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -1.048 7.044 2.770 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -0.535 5.821 1.625 1.00 0.00 H new ATOM 787 N LYS A 52 -2.736 4.837 5.851 1.00 0.00 N ATOM 788 CA LYS A 52 -3.527 5.324 6.990 1.00 0.00 C ATOM 789 C LYS A 52 -4.494 4.245 7.478 1.00 0.00 C ATOM 790 O LYS A 52 -4.603 3.990 8.671 1.00 0.00 O ATOM 791 CB LYS A 52 -4.331 6.583 6.636 1.00 0.00 C ATOM 792 CG LYS A 52 -3.645 7.615 5.725 1.00 0.00 C ATOM 793 CD LYS A 52 -2.206 8.014 6.085 1.00 0.00 C ATOM 794 CE LYS A 52 -2.042 9.499 6.375 1.00 0.00 C ATOM 795 NZ LYS A 52 -2.757 9.771 7.631 1.00 0.00 N ATOM 0 H LYS A 52 -3.303 4.482 5.081 1.00 0.00 H new ATOM 0 HA LYS A 52 -2.817 5.573 7.779 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.258 6.269 6.155 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -4.607 7.081 7.565 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.643 7.222 4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.255 8.518 5.716 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -1.887 7.444 6.958 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -1.544 7.737 5.264 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.988 9.760 6.467 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.450 10.099 5.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.559 10.744 7.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.780 9.657 7.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.439 9.105 8.363 1.00 0.00 H new ATOM 809 N GLN A 53 -5.151 3.590 6.513 1.00 0.00 N ATOM 810 CA GLN A 53 -6.084 2.474 6.758 1.00 0.00 C ATOM 811 C GLN A 53 -5.383 1.382 7.583 1.00 0.00 C ATOM 812 O GLN A 53 -4.182 1.184 7.468 1.00 0.00 O ATOM 813 CB GLN A 53 -6.483 1.864 5.412 1.00 0.00 C ATOM 814 CG GLN A 53 -7.082 2.888 4.441 1.00 0.00 C ATOM 815 CD GLN A 53 -8.542 2.591 4.098 1.00 0.00 C ATOM 816 OE1 GLN A 53 -9.364 2.190 4.908 1.00 0.00 O ATOM 817 NE2 GLN A 53 -8.864 2.733 2.829 1.00 0.00 N ATOM 0 H GLN A 53 -5.051 3.821 5.525 1.00 0.00 H new ATOM 0 HA GLN A 53 -6.957 2.845 7.295 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.606 1.407 4.953 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.207 1.067 5.582 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -7.011 3.883 4.880 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -6.493 2.901 3.524 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -8.170 3.069 2.161 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -9.808 2.507 2.514 1.00 0.00 H new ATOM 826 N ASN A 54 -6.195 0.537 8.209 1.00 0.00 N ATOM 827 CA ASN A 54 -5.700 -0.543 9.083 1.00 0.00 C ATOM 828 C ASN A 54 -5.062 -1.710 8.306 1.00 0.00 C ATOM 829 O ASN A 54 -3.953 -2.130 8.602 1.00 0.00 O ATOM 830 CB ASN A 54 -6.832 -1.081 9.953 1.00 0.00 C ATOM 831 CG ASN A 54 -6.557 -0.885 11.445 1.00 0.00 C ATOM 832 OD1 ASN A 54 -5.586 -0.297 11.901 1.00 0.00 O ATOM 833 ND2 ASN A 54 -7.449 -1.427 12.236 1.00 0.00 N ATOM 0 H ASN A 54 -7.211 0.573 8.132 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.920 -0.099 9.702 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -7.762 -0.579 9.688 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.973 -2.142 9.748 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -7.340 -1.362 13.248 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -8.253 -1.914 11.840 1.00 0.00 H new ATOM 840 N TRP A 55 -5.791 -2.222 7.309 1.00 0.00 N ATOM 841 CA TRP A 55 -5.283 -3.292 6.427 1.00 0.00 C ATOM 842 C TRP A 55 -3.939 -2.908 5.765 1.00 0.00 C ATOM 843 O TRP A 55 -2.946 -3.622 5.899 1.00 0.00 O ATOM 844 CB TRP A 55 -6.354 -3.607 5.369 1.00 0.00 C ATOM 845 CG TRP A 55 -6.567 -2.474 4.368 1.00 0.00 C ATOM 846 CD1 TRP A 55 -7.386 -1.431 4.512 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.934 -2.349 3.134 1.00 0.00 C ATOM 848 NE1 TRP A 55 -7.305 -0.658 3.434 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.479 -1.194 2.539 1.00 0.00 C ATOM 850 CE3 TRP A 55 -5.045 -3.172 2.422 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -6.201 -0.905 1.184 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.807 -2.905 1.063 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.395 -1.786 0.444 1.00 0.00 C ATOM 0 H TRP A 55 -6.738 -1.915 7.088 1.00 0.00 H new ATOM 0 HA TRP A 55 -5.085 -4.180 7.027 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.067 -4.510 4.830 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.298 -3.822 5.870 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -8.016 -1.244 5.369 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.805 0.222 3.310 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.552 -3.998 2.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.604 -0.016 0.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.169 -3.562 0.490 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.225 -1.603 -0.607 1.00 0.00 H new ATOM 864 N VAL A 56 -3.901 -1.671 5.275 1.00 0.00 N ATOM 865 CA VAL A 56 -2.698 -1.020 4.722 1.00 0.00 C ATOM 866 C VAL A 56 -1.591 -0.956 5.777 1.00 0.00 C ATOM 867 O VAL A 56 -0.436 -1.219 5.488 1.00 0.00 O ATOM 868 CB VAL A 56 -3.077 0.393 4.246 1.00 0.00 C ATOM 869 CG1 VAL A 56 -1.899 1.289 3.962 1.00 0.00 C ATOM 870 CG2 VAL A 56 -3.749 0.307 2.901 1.00 0.00 C ATOM 0 H VAL A 56 -4.725 -1.070 5.247 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.320 -1.599 3.880 1.00 0.00 H new ATOM 0 HB VAL A 56 -3.687 0.793 5.056 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.255 2.265 3.632 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -1.305 1.407 4.868 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.284 0.844 3.180 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -4.018 1.308 2.564 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.067 -0.147 2.182 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -4.649 -0.302 2.982 1.00 0.00 H new ATOM 880 N LYS A 57 -2.010 -0.573 6.978 1.00 0.00 N ATOM 881 CA LYS A 57 -1.130 -0.468 8.135 1.00 0.00 C ATOM 882 C LYS A 57 -0.532 -1.810 8.538 1.00 0.00 C ATOM 883 O LYS A 57 0.681 -1.898 8.613 1.00 0.00 O ATOM 884 CB LYS A 57 -1.862 0.162 9.322 1.00 0.00 C ATOM 885 CG LYS A 57 -1.415 1.618 9.506 1.00 0.00 C ATOM 886 CD LYS A 57 -0.549 1.808 10.760 1.00 0.00 C ATOM 887 CE LYS A 57 0.724 0.939 10.806 1.00 0.00 C ATOM 888 NZ LYS A 57 1.926 1.776 10.767 1.00 0.00 N ATOM 0 H LYS A 57 -2.979 -0.325 7.177 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.305 0.180 7.840 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.939 0.122 9.158 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.657 -0.407 10.229 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.854 1.937 8.628 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.294 2.260 9.573 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.259 2.856 10.828 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.154 1.587 11.639 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.725 0.335 11.713 1.00 0.00 H new ATOM 0 HE3 LYS A 57 0.729 0.248 9.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 2.771 1.171 10.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 1.932 2.334 9.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 1.929 2.418 11.585 1.00 0.00 H new ATOM 902 N ARG A 58 -1.340 -2.871 8.564 1.00 0.00 N ATOM 903 CA ARG A 58 -0.852 -4.244 8.819 1.00 0.00 C ATOM 904 C ARG A 58 0.195 -4.703 7.806 1.00 0.00 C ATOM 905 O ARG A 58 1.228 -5.254 8.173 1.00 0.00 O ATOM 906 CB ARG A 58 -2.018 -5.229 8.775 1.00 0.00 C ATOM 907 CG ARG A 58 -2.158 -5.935 10.113 1.00 0.00 C ATOM 908 CD ARG A 58 -2.935 -7.223 9.882 1.00 0.00 C ATOM 909 NE ARG A 58 -3.813 -7.481 11.039 1.00 0.00 N ATOM 910 CZ ARG A 58 -4.368 -8.641 11.355 1.00 0.00 C ATOM 911 NH1 ARG A 58 -4.079 -9.757 10.703 1.00 0.00 N ATOM 912 NH2 ARG A 58 -5.202 -8.722 12.381 1.00 0.00 N ATOM 0 H ARG A 58 -2.347 -2.813 8.411 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.387 -4.224 9.805 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -2.941 -4.701 8.536 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -1.856 -5.961 7.984 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -1.177 -6.152 10.535 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -2.679 -5.298 10.828 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -3.529 -7.144 8.972 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.246 -8.056 9.742 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.011 -6.691 11.654 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.411 -9.739 9.932 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.524 -10.634 10.972 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.418 -7.890 12.930 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.628 -9.617 12.622 1.00 0.00 H new ATOM 926 N ALA A 59 -0.064 -4.381 6.545 1.00 0.00 N ATOM 927 CA ALA A 59 0.894 -4.669 5.472 1.00 0.00 C ATOM 928 C ALA A 59 2.159 -3.823 5.622 1.00 0.00 C ATOM 929 O ALA A 59 3.244 -4.372 5.782 1.00 0.00 O ATOM 930 CB ALA A 59 0.177 -4.447 4.155 1.00 0.00 C ATOM 0 H ALA A 59 -0.922 -3.923 6.236 1.00 0.00 H new ATOM 0 HA ALA A 59 1.239 -5.702 5.517 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.859 -4.652 3.330 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.681 -5.116 4.091 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.164 -3.413 4.096 1.00 0.00 H new ATOM 936 N VAL A 60 1.967 -2.526 5.914 1.00 0.00 N ATOM 937 CA VAL A 60 3.085 -1.630 6.265 1.00 0.00 C ATOM 938 C VAL A 60 3.817 -2.065 7.531 1.00 0.00 C ATOM 939 O VAL A 60 4.966 -1.703 7.686 1.00 0.00 O ATOM 940 CB VAL A 60 2.676 -0.144 6.246 1.00 0.00 C ATOM 941 CG1 VAL A 60 2.963 0.713 7.488 1.00 0.00 C ATOM 942 CG2 VAL A 60 3.484 0.455 5.098 1.00 0.00 C ATOM 0 H VAL A 60 1.052 -2.074 5.914 1.00 0.00 H new ATOM 0 HA VAL A 60 3.828 -1.728 5.473 1.00 0.00 H new ATOM 0 HB VAL A 60 1.589 -0.129 6.170 1.00 0.00 H new ATOM 0 HG11 VAL A 60 2.616 1.732 7.315 1.00 0.00 H new ATOM 0 HG12 VAL A 60 2.442 0.293 8.348 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.035 0.723 7.683 1.00 0.00 H new ATOM 0 HG21 VAL A 60 3.256 1.517 5.008 1.00 0.00 H new ATOM 0 HG22 VAL A 60 4.548 0.327 5.297 1.00 0.00 H new ATOM 0 HG23 VAL A 60 3.225 -0.051 4.168 1.00 0.00 H new ATOM 952 N ASN A 61 3.141 -2.761 8.435 1.00 0.00 N ATOM 953 CA ASN A 61 3.689 -3.190 9.732 1.00 0.00 C ATOM 954 C ASN A 61 4.803 -4.217 9.533 1.00 0.00 C ATOM 955 O ASN A 61 5.948 -3.977 9.901 1.00 0.00 O ATOM 956 CB ASN A 61 2.558 -3.778 10.577 1.00 0.00 C ATOM 957 CG ASN A 61 2.974 -4.031 12.025 1.00 0.00 C ATOM 958 OD1 ASN A 61 4.116 -4.292 12.367 1.00 0.00 O ATOM 959 ND2 ASN A 61 2.003 -3.965 12.907 1.00 0.00 N ATOM 0 H ASN A 61 2.174 -3.054 8.292 1.00 0.00 H new ATOM 0 HA ASN A 61 4.119 -2.331 10.247 1.00 0.00 H new ATOM 0 HB2 ASN A 61 1.707 -3.097 10.562 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.225 -4.715 10.130 1.00 0.00 H new ATOM 0 HD21 ASN A 61 2.198 -4.133 13.894 1.00 0.00 H new ATOM 0 HD22 ASN A 61 1.054 -3.746 12.605 1.00 0.00 H new ATOM 966 N LEU A 62 4.474 -5.292 8.824 1.00 0.00 N ATOM 967 CA LEU A 62 5.475 -6.291 8.422 1.00 0.00 C ATOM 968 C LEU A 62 6.619 -5.679 7.595 1.00 0.00 C ATOM 969 O LEU A 62 7.773 -5.834 7.948 1.00 0.00 O ATOM 970 CB LEU A 62 4.841 -7.479 7.691 1.00 0.00 C ATOM 971 CG LEU A 62 4.368 -8.530 8.697 1.00 0.00 C ATOM 972 CD1 LEU A 62 2.919 -8.280 9.129 1.00 0.00 C ATOM 973 CD2 LEU A 62 4.477 -9.918 8.046 1.00 0.00 C ATOM 0 H LEU A 62 3.525 -5.499 8.513 1.00 0.00 H new ATOM 0 HA LEU A 62 5.913 -6.668 9.346 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.999 -7.137 7.089 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.564 -7.921 7.006 1.00 0.00 H new ATOM 0 HG LEU A 62 4.997 -8.471 9.586 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.615 -9.045 9.844 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.843 -7.297 9.595 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.267 -8.320 8.256 1.00 0.00 H new ATOM 0 HD21 LEU A 62 4.143 -10.678 8.752 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.852 -9.952 7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 62 5.514 -10.110 7.770 1.00 0.00 H new ATOM 985 N LEU A 63 6.238 -4.774 6.682 1.00 0.00 N ATOM 986 CA LEU A 63 7.195 -3.933 5.925 1.00 0.00 C ATOM 987 C LEU A 63 8.024 -3.020 6.819 1.00 0.00 C ATOM 988 O LEU A 63 9.174 -2.728 6.494 1.00 0.00 O ATOM 989 CB LEU A 63 6.453 -3.148 4.843 1.00 0.00 C ATOM 990 CG LEU A 63 7.124 -1.882 4.271 1.00 0.00 C ATOM 991 CD1 LEU A 63 6.779 -1.658 2.804 1.00 0.00 C ATOM 992 CD2 LEU A 63 6.728 -0.652 5.103 1.00 0.00 C ATOM 0 H LEU A 63 5.262 -4.600 6.443 1.00 0.00 H new ATOM 0 HA LEU A 63 7.913 -4.600 5.448 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.260 -3.827 4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.484 -2.857 5.248 1.00 0.00 H new ATOM 0 HG LEU A 63 8.202 -2.031 4.331 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.275 -0.755 2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.115 -2.513 2.217 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.700 -1.546 2.697 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.207 0.236 4.691 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.646 -0.527 5.075 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.050 -0.792 6.135 1.00 0.00 H new ATOM 1004 N SER A 64 7.418 -2.492 7.865 1.00 0.00 N ATOM 1005 CA SER A 64 8.022 -1.513 8.778 1.00 0.00 C ATOM 1006 C SER A 64 9.264 -2.121 9.411 1.00 0.00 C ATOM 1007 O SER A 64 10.327 -1.577 9.163 1.00 0.00 O ATOM 1008 CB SER A 64 7.039 -1.087 9.874 1.00 0.00 C ATOM 1009 OG SER A 64 7.576 -0.005 10.641 1.00 0.00 O ATOM 0 H SER A 64 6.460 -2.734 8.120 1.00 0.00 H new ATOM 0 HA SER A 64 8.288 -0.625 8.204 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.093 -0.786 9.424 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.826 -1.933 10.528 1.00 0.00 H new ATOM 0 HG SER A 64 6.934 0.255 11.335 1.00 0.00 H new ATOM 1015 N LEU A 65 9.167 -3.389 9.799 1.00 0.00 N ATOM 1016 CA LEU A 65 10.330 -4.172 10.273 1.00 0.00 C ATOM 1017 C LEU A 65 11.188 -4.762 9.136 1.00 0.00 C ATOM 1018 O LEU A 65 12.340 -5.135 9.355 1.00 0.00 O ATOM 1019 CB LEU A 65 9.855 -5.251 11.253 1.00 0.00 C ATOM 1020 CG LEU A 65 9.282 -4.635 12.539 1.00 0.00 C ATOM 1021 CD1 LEU A 65 8.439 -5.669 13.272 1.00 0.00 C ATOM 1022 CD2 LEU A 65 10.375 -4.066 13.434 1.00 0.00 C ATOM 0 H LEU A 65 8.290 -3.911 9.798 1.00 0.00 H new ATOM 0 HA LEU A 65 10.997 -3.482 10.791 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.095 -5.868 10.775 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.688 -5.908 11.503 1.00 0.00 H new ATOM 0 HG LEU A 65 8.644 -3.795 12.263 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.034 -5.229 14.183 1.00 0.00 H new ATOM 0 HD12 LEU A 65 7.619 -5.992 12.630 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.059 -6.528 13.528 1.00 0.00 H new ATOM 0 HD21 LEU A 65 9.926 -3.641 14.331 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.065 -4.861 13.716 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.917 -3.288 12.896 1.00 0.00 H new ATOM 1034 N ARG A 66 10.620 -4.822 7.933 1.00 0.00 N ATOM 1035 CA ARG A 66 11.296 -5.337 6.718 1.00 0.00 C ATOM 1036 C ARG A 66 12.203 -4.269 6.078 1.00 0.00 C ATOM 1037 O ARG A 66 13.414 -4.461 5.981 1.00 0.00 O ATOM 1038 CB ARG A 66 10.238 -5.809 5.707 1.00 0.00 C ATOM 1039 CG ARG A 66 10.775 -6.886 4.762 1.00 0.00 C ATOM 1040 CD ARG A 66 10.115 -8.224 5.098 1.00 0.00 C ATOM 1041 NE ARG A 66 9.039 -8.515 4.134 1.00 0.00 N ATOM 1042 CZ ARG A 66 8.128 -9.487 4.232 1.00 0.00 C ATOM 1043 NH1 ARG A 66 8.022 -10.241 5.320 1.00 0.00 N ATOM 1044 NH2 ARG A 66 7.262 -9.680 3.253 1.00 0.00 N ATOM 0 H ARG A 66 9.664 -4.513 7.760 1.00 0.00 H new ATOM 0 HA ARG A 66 11.930 -6.175 7.008 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.374 -6.199 6.245 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.892 -4.956 5.123 1.00 0.00 H new ATOM 0 HG2 ARG A 66 10.568 -6.615 3.727 1.00 0.00 H new ATOM 0 HG3 ARG A 66 11.858 -6.966 4.860 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.859 -9.021 5.076 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.709 -8.194 6.109 1.00 0.00 H new ATOM 0 HE ARG A 66 8.985 -7.915 3.311 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.647 -10.085 6.111 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.316 -10.976 5.365 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.290 -9.087 2.423 1.00 0.00 H new ATOM 0 HH22 ARG A 66 6.566 -10.422 3.327 1.00 0.00 H new