USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 466 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 50 HIS : no HD1:sc= -0.78 K(o=-1.2,f=-4.4!) USER MOD Set 1.2: A 71 TYR OH : rot 120:sc= -0.446 USER MOD Set 2.1: A 48 CYS SG : rot 145:sc= -0.543 USER MOD Set 2.2: A 51 CYS SG : rot 180:sc= 1.12 USER MOD Set 2.3: A 53 THR OG1 : rot 80:sc= 1.37 USER MOD Set 2.4: A 64 HIS : no HE2:sc= -1.61 X(o=-0.0022,f=-0.48) USER MOD Set 2.5: A 69 HIS : no HD1:sc= -0.345 X(o=-0.0022,f=-0.29) USER MOD Set 3.1: A 40 THR OG1 : rot -150:sc= 0.757 USER MOD Set 3.2: A 58 LYS NZ :NH3+ 153:sc= 1.03 (180deg=-0.0919) USER MOD Set 4.1: A 18 CYS SG : rot 170:sc= -2.3 USER MOD Set 4.2: A 21 CYS SG : rot -53:sc= -2.14! USER MOD Set 4.3: A 34 HIS : no HD1:sc= -2.24! C(o=-17!,f=-24!) USER MOD Set 4.4: A 39 HIS : no HD1:sc= -10.7! C(o=-17!,f=-16!) USER MOD Set 4.5: A 42 ASN : amide:sc=-0.00708 X(o=-17,f=-17) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HD1:sc= -0.837 K(o=-0.84,f=-0.2) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 164:sc= -0.0168 (180deg=-0.275) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0959) USER MOD Single : A 47 HIS : no HD1:sc= -0.134 X(o=-0.13,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= -0.0125 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 GLN : amide:sc= -0.536 K(o=-0.54,f=-3.2!) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -10.091 -4.590 -8.113 1.00 0.00 N ATOM 155 CA LYS A 14 -8.904 -4.069 -7.446 1.00 0.00 C ATOM 156 C LYS A 14 -8.915 -4.420 -5.962 1.00 0.00 C ATOM 157 O LYS A 14 -9.659 -3.843 -5.168 1.00 0.00 O ATOM 158 CB LYS A 14 -8.821 -2.551 -7.621 1.00 0.00 C ATOM 159 CG LYS A 14 -8.516 -2.119 -9.045 1.00 0.00 C ATOM 160 CD LYS A 14 -9.787 -1.806 -9.817 1.00 0.00 C ATOM 161 CE LYS A 14 -9.490 -1.485 -11.273 1.00 0.00 C ATOM 162 NZ LYS A 14 -10.628 -1.844 -12.164 1.00 0.00 N ATOM 0 HA LYS A 14 -8.029 -4.530 -7.904 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.766 -2.106 -7.309 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.050 -2.159 -6.958 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.873 -1.239 -9.029 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -7.964 -2.908 -9.555 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.466 -2.657 -9.762 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.297 -0.961 -9.354 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.272 -0.422 -11.373 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.597 -2.025 -11.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.386 -1.610 -13.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.820 -2.863 -12.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.474 -1.310 -11.879 1.00 0.00 H new ATOM 176 N PRO A 15 -8.071 -5.388 -5.575 1.00 0.00 N ATOM 177 CA PRO A 15 -7.964 -5.836 -4.184 1.00 0.00 C ATOM 178 C PRO A 15 -7.325 -4.784 -3.283 1.00 0.00 C ATOM 179 O PRO A 15 -7.116 -5.016 -2.092 1.00 0.00 O ATOM 180 CB PRO A 15 -7.069 -7.074 -4.277 1.00 0.00 C ATOM 181 CG PRO A 15 -6.264 -6.867 -5.514 1.00 0.00 C ATOM 182 CD PRO A 15 -7.155 -6.119 -6.467 1.00 0.00 C ATOM 0 HA PRO A 15 -8.942 -6.032 -3.743 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -6.429 -7.167 -3.399 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.661 -7.987 -4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -5.358 -6.300 -5.300 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -5.950 -7.820 -5.940 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -6.585 -5.440 -7.101 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.694 -6.797 -7.129 1.00 0.00 H new ATOM 190 N TYR A 16 -7.018 -3.627 -3.859 1.00 0.00 N ATOM 191 CA TYR A 16 -6.401 -2.539 -3.109 1.00 0.00 C ATOM 192 C TYR A 16 -7.086 -1.210 -3.413 1.00 0.00 C ATOM 193 O TYR A 16 -7.710 -1.048 -4.461 1.00 0.00 O ATOM 194 CB TYR A 16 -4.910 -2.445 -3.439 1.00 0.00 C ATOM 195 CG TYR A 16 -4.084 -3.556 -2.831 1.00 0.00 C ATOM 196 CD1 TYR A 16 -3.594 -3.454 -1.535 1.00 0.00 C ATOM 197 CD2 TYR A 16 -3.793 -4.707 -3.553 1.00 0.00 C ATOM 198 CE1 TYR A 16 -2.838 -4.466 -0.975 1.00 0.00 C ATOM 199 CE2 TYR A 16 -3.039 -5.724 -3.001 1.00 0.00 C ATOM 200 CZ TYR A 16 -2.563 -5.599 -1.712 1.00 0.00 C ATOM 201 OH TYR A 16 -1.811 -6.610 -1.159 1.00 0.00 O ATOM 0 H TYR A 16 -7.186 -3.418 -4.843 1.00 0.00 H new ATOM 0 HA TYR A 16 -6.518 -2.752 -2.047 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.784 -2.461 -4.522 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -4.529 -1.486 -3.088 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.808 -2.568 -0.955 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.163 -4.808 -4.563 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.465 -4.370 0.034 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.823 -6.613 -3.575 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.711 -7.336 -1.809 1.00 0.00 H new ATOM 211 N GLU A 17 -6.962 -0.263 -2.489 1.00 0.00 N ATOM 212 CA GLU A 17 -7.569 1.052 -2.658 1.00 0.00 C ATOM 213 C GLU A 17 -6.913 2.076 -1.736 1.00 0.00 C ATOM 214 O GLU A 17 -6.471 1.744 -0.636 1.00 0.00 O ATOM 215 CB GLU A 17 -9.072 0.984 -2.376 1.00 0.00 C ATOM 216 CG GLU A 17 -9.797 2.296 -2.626 1.00 0.00 C ATOM 217 CD GLU A 17 -11.213 2.292 -2.083 1.00 0.00 C ATOM 218 OE1 GLU A 17 -11.432 1.710 -1.000 1.00 0.00 O ATOM 219 OE2 GLU A 17 -12.102 2.872 -2.741 1.00 0.00 O ATOM 0 H GLU A 17 -6.447 -0.381 -1.616 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.414 1.366 -3.690 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.516 0.208 -3.000 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.226 0.685 -1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.237 3.110 -2.165 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.823 2.494 -3.698 1.00 0.00 H new ATOM 226 N CYS A 18 -6.854 3.322 -2.193 1.00 0.00 N ATOM 227 CA CYS A 18 -6.252 4.396 -1.412 1.00 0.00 C ATOM 228 C CYS A 18 -7.219 4.899 -0.344 1.00 0.00 C ATOM 229 O CYS A 18 -8.351 5.279 -0.645 1.00 0.00 O ATOM 230 CB CYS A 18 -5.840 5.551 -2.327 1.00 0.00 C ATOM 231 SG CYS A 18 -4.821 6.820 -1.509 1.00 0.00 S ATOM 0 H CYS A 18 -7.216 3.613 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.366 3.999 -0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.288 5.149 -3.176 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.738 6.023 -2.726 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.346 7.637 -2.402 1.00 0.00 H new ATOM 236 N TYR A 19 -6.764 4.899 0.904 1.00 0.00 N ATOM 237 CA TYR A 19 -7.589 5.353 2.018 1.00 0.00 C ATOM 238 C TYR A 19 -7.547 6.873 2.143 1.00 0.00 C ATOM 239 O TYR A 19 -7.878 7.430 3.190 1.00 0.00 O ATOM 240 CB TYR A 19 -7.118 4.710 3.324 1.00 0.00 C ATOM 241 CG TYR A 19 -5.615 4.715 3.494 1.00 0.00 C ATOM 242 CD1 TYR A 19 -4.938 5.881 3.829 1.00 0.00 C ATOM 243 CD2 TYR A 19 -4.873 3.554 3.320 1.00 0.00 C ATOM 244 CE1 TYR A 19 -3.566 5.891 3.985 1.00 0.00 C ATOM 245 CE2 TYR A 19 -3.500 3.554 3.475 1.00 0.00 C ATOM 246 CZ TYR A 19 -2.851 4.725 3.807 1.00 0.00 C ATOM 247 OH TYR A 19 -1.484 4.730 3.963 1.00 0.00 O ATOM 0 H TYR A 19 -5.829 4.590 1.170 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.618 5.051 1.822 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.572 5.237 4.163 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.476 3.681 3.363 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.495 6.796 3.970 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.378 2.636 3.059 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.056 6.807 4.245 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.938 2.642 3.337 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.133 3.829 3.804 1.00 0.00 H new ATOM 257 N ILE A 20 -7.139 7.537 1.066 1.00 0.00 N ATOM 258 CA ILE A 20 -7.055 8.992 1.053 1.00 0.00 C ATOM 259 C ILE A 20 -8.018 9.589 0.033 1.00 0.00 C ATOM 260 O ILE A 20 -8.808 10.477 0.353 1.00 0.00 O ATOM 261 CB ILE A 20 -5.626 9.471 0.736 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.635 8.897 1.750 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.566 10.991 0.731 1.00 0.00 C ATOM 264 CD1 ILE A 20 -3.188 9.145 1.388 1.00 0.00 C ATOM 0 H ILE A 20 -6.862 7.090 0.192 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.330 9.333 2.051 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.350 9.112 -0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -4.836 9.333 2.729 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.800 7.823 1.839 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.550 11.314 0.505 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.247 11.380 -0.026 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.858 11.370 1.710 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.542 8.711 2.151 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.970 8.685 0.424 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.007 10.218 1.327 1.00 0.00 H new ATOM 276 N CYS A 21 -7.949 9.093 -1.198 1.00 0.00 N ATOM 277 CA CYS A 21 -8.814 9.575 -2.267 1.00 0.00 C ATOM 278 C CYS A 21 -9.768 8.478 -2.732 1.00 0.00 C ATOM 279 O CYS A 21 -10.535 8.666 -3.677 1.00 0.00 O ATOM 280 CB CYS A 21 -7.976 10.070 -3.447 1.00 0.00 C ATOM 281 SG CYS A 21 -6.976 8.773 -4.245 1.00 0.00 S ATOM 0 H CYS A 21 -7.302 8.357 -1.480 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.404 10.404 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.640 10.511 -4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.313 10.863 -3.101 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.263 8.161 -3.347 1.00 0.00 H new ATOM 286 N HIS A 22 -9.714 7.332 -2.061 1.00 0.00 N ATOM 287 CA HIS A 22 -10.574 6.204 -2.403 1.00 0.00 C ATOM 288 C HIS A 22 -10.260 5.689 -3.805 1.00 0.00 C ATOM 289 O HIS A 22 -11.138 5.176 -4.498 1.00 0.00 O ATOM 290 CB HIS A 22 -12.045 6.611 -2.314 1.00 0.00 C ATOM 291 CG HIS A 22 -12.454 7.083 -0.953 1.00 0.00 C ATOM 292 ND1 HIS A 22 -13.758 7.048 -0.505 1.00 0.00 N ATOM 293 CD2 HIS A 22 -11.724 7.600 0.062 1.00 0.00 C ATOM 294 CE1 HIS A 22 -13.812 7.525 0.725 1.00 0.00 C ATOM 295 NE2 HIS A 22 -12.590 7.867 1.093 1.00 0.00 N ATOM 0 H HIS A 22 -9.084 7.160 -1.277 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.383 5.403 -1.689 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.239 7.403 -3.038 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.666 5.761 -2.597 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.658 7.771 0.061 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -14.703 7.620 1.328 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.332 8.265 1.996 1.00 0.00 H new ATOM 303 N ALA A 23 -9.004 5.829 -4.214 1.00 0.00 N ATOM 304 CA ALA A 23 -8.575 5.377 -5.532 1.00 0.00 C ATOM 305 C ALA A 23 -8.269 3.883 -5.526 1.00 0.00 C ATOM 306 O ALA A 23 -7.337 3.433 -4.860 1.00 0.00 O ATOM 307 CB ALA A 23 -7.356 6.165 -5.990 1.00 0.00 C ATOM 0 H ALA A 23 -8.265 6.252 -3.652 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.391 5.552 -6.233 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.047 5.817 -6.976 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.606 7.225 -6.042 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.541 6.019 -5.281 1.00 0.00 H new ATOM 313 N ARG A 24 -9.060 3.119 -6.273 1.00 0.00 N ATOM 314 CA ARG A 24 -8.874 1.675 -6.352 1.00 0.00 C ATOM 315 C ARG A 24 -7.643 1.330 -7.184 1.00 0.00 C ATOM 316 O ARG A 24 -7.347 1.993 -8.179 1.00 0.00 O ATOM 317 CB ARG A 24 -10.114 1.013 -6.957 1.00 0.00 C ATOM 318 CG ARG A 24 -11.390 1.280 -6.176 1.00 0.00 C ATOM 319 CD ARG A 24 -11.653 0.191 -5.149 1.00 0.00 C ATOM 320 NE ARG A 24 -13.054 0.152 -4.739 1.00 0.00 N ATOM 321 CZ ARG A 24 -13.664 -0.947 -4.309 1.00 0.00 C ATOM 322 NH1 ARG A 24 -12.999 -2.092 -4.233 1.00 0.00 N ATOM 323 NH2 ARG A 24 -14.942 -0.903 -3.954 1.00 0.00 N ATOM 0 H ARG A 24 -9.835 3.476 -6.832 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.725 1.297 -5.341 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.243 1.369 -7.979 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.950 -0.063 -7.012 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.315 2.245 -5.674 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.233 1.343 -6.864 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.370 -0.776 -5.565 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.024 0.358 -4.275 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.594 1.016 -4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.017 -2.130 -4.505 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.470 -2.934 -3.902 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.457 -0.025 -4.011 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.409 -1.748 -3.624 1.00 0.00 H new ATOM 337 N PHE A 25 -6.928 0.289 -6.770 1.00 0.00 N ATOM 338 CA PHE A 25 -5.727 -0.143 -7.475 1.00 0.00 C ATOM 339 C PHE A 25 -5.687 -1.663 -7.600 1.00 0.00 C ATOM 340 O PHE A 25 -5.881 -2.384 -6.620 1.00 0.00 O ATOM 341 CB PHE A 25 -4.476 0.353 -6.748 1.00 0.00 C ATOM 342 CG PHE A 25 -4.290 1.842 -6.822 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.672 2.422 -7.919 1.00 0.00 C ATOM 344 CD2 PHE A 25 -4.734 2.661 -5.797 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.500 3.792 -7.989 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.564 4.031 -5.862 1.00 0.00 C ATOM 347 CZ PHE A 25 -3.947 4.597 -6.960 1.00 0.00 C ATOM 0 H PHE A 25 -7.160 -0.271 -5.950 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.750 0.286 -8.477 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.531 0.053 -5.701 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.600 -0.136 -7.174 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.321 1.797 -8.727 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.219 2.224 -4.937 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.016 4.232 -8.848 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.913 4.658 -5.055 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.814 5.667 -7.014 1.00 0.00 H new ATOM 357 N THR A 26 -5.435 -2.146 -8.813 1.00 0.00 N ATOM 358 CA THR A 26 -5.371 -3.579 -9.067 1.00 0.00 C ATOM 359 C THR A 26 -4.114 -4.190 -8.459 1.00 0.00 C ATOM 360 O THR A 26 -4.056 -5.395 -8.212 1.00 0.00 O ATOM 361 CB THR A 26 -5.397 -3.883 -10.577 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.314 -5.296 -10.794 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.247 -3.187 -11.289 1.00 0.00 C ATOM 0 H THR A 26 -5.272 -1.565 -9.635 1.00 0.00 H new ATOM 0 HA THR A 26 -6.250 -4.022 -8.599 1.00 0.00 H new ATOM 0 HB THR A 26 -6.336 -3.508 -10.984 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.333 -5.481 -11.756 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.286 -3.416 -12.354 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.330 -2.110 -11.147 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.300 -3.536 -10.877 1.00 0.00 H new ATOM 371 N GLN A 27 -3.111 -3.352 -8.219 1.00 0.00 N ATOM 372 CA GLN A 27 -1.855 -3.812 -7.638 1.00 0.00 C ATOM 373 C GLN A 27 -1.499 -3.000 -6.397 1.00 0.00 C ATOM 374 O GLN A 27 -1.929 -1.856 -6.247 1.00 0.00 O ATOM 375 CB GLN A 27 -0.727 -3.713 -8.667 1.00 0.00 C ATOM 376 CG GLN A 27 -1.020 -4.451 -9.963 1.00 0.00 C ATOM 377 CD GLN A 27 0.169 -4.472 -10.904 1.00 0.00 C ATOM 378 OE1 GLN A 27 1.294 -4.759 -10.495 1.00 0.00 O ATOM 379 NE2 GLN A 27 -0.075 -4.168 -12.173 1.00 0.00 N ATOM 0 H GLN A 27 -3.143 -2.352 -8.418 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.980 -4.854 -7.344 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.542 -2.662 -8.891 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.188 -4.112 -8.230 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.316 -5.475 -9.735 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.866 -3.978 -10.463 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.023 -3.936 -12.469 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.686 -4.166 -12.852 1.00 0.00 H new ATOM 388 N SER A 28 -0.712 -3.599 -5.509 1.00 0.00 N ATOM 389 CA SER A 28 -0.302 -2.933 -4.279 1.00 0.00 C ATOM 390 C SER A 28 0.818 -1.934 -4.549 1.00 0.00 C ATOM 391 O SER A 28 0.914 -0.898 -3.892 1.00 0.00 O ATOM 392 CB SER A 28 0.157 -3.963 -3.245 1.00 0.00 C ATOM 393 OG SER A 28 1.365 -4.585 -3.646 1.00 0.00 O ATOM 0 H SER A 28 -0.346 -4.545 -5.619 1.00 0.00 H new ATOM 0 HA SER A 28 -1.162 -2.391 -3.885 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.298 -3.476 -2.280 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.617 -4.718 -3.111 1.00 0.00 H new ATOM 0 HG SER A 28 1.638 -5.237 -2.968 1.00 0.00 H new ATOM 399 N GLY A 29 1.665 -2.253 -5.523 1.00 0.00 N ATOM 400 CA GLY A 29 2.768 -1.374 -5.865 1.00 0.00 C ATOM 401 C GLY A 29 2.299 -0.035 -6.400 1.00 0.00 C ATOM 402 O GLY A 29 2.732 1.017 -5.929 1.00 0.00 O ATOM 0 H GLY A 29 1.607 -3.105 -6.081 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.387 -1.212 -4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.397 -1.859 -6.611 1.00 0.00 H new ATOM 406 N THR A 30 1.412 -0.073 -7.389 1.00 0.00 N ATOM 407 CA THR A 30 0.886 1.145 -7.991 1.00 0.00 C ATOM 408 C THR A 30 0.245 2.045 -6.941 1.00 0.00 C ATOM 409 O THR A 30 0.480 3.253 -6.918 1.00 0.00 O ATOM 410 CB THR A 30 -0.154 0.829 -9.083 1.00 0.00 C ATOM 411 OG1 THR A 30 0.439 0.022 -10.106 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.704 2.109 -9.694 1.00 0.00 C ATOM 0 H THR A 30 1.043 -0.935 -7.790 1.00 0.00 H new ATOM 0 HA THR A 30 1.731 1.664 -8.444 1.00 0.00 H new ATOM 0 HB THR A 30 -0.977 0.283 -8.622 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.229 -0.176 -10.795 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.436 1.860 -10.462 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.182 2.707 -8.918 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.111 2.678 -10.141 1.00 0.00 H new ATOM 420 N MET A 31 -0.565 1.449 -6.072 1.00 0.00 N ATOM 421 CA MET A 31 -1.238 2.198 -5.017 1.00 0.00 C ATOM 422 C MET A 31 -0.224 2.877 -4.101 1.00 0.00 C ATOM 423 O MET A 31 -0.240 4.098 -3.937 1.00 0.00 O ATOM 424 CB MET A 31 -2.140 1.272 -4.200 1.00 0.00 C ATOM 425 CG MET A 31 -2.985 2.001 -3.168 1.00 0.00 C ATOM 426 SD MET A 31 -3.922 0.875 -2.117 1.00 0.00 S ATOM 427 CE MET A 31 -2.614 0.190 -1.104 1.00 0.00 C ATOM 0 H MET A 31 -0.771 0.450 -6.078 1.00 0.00 H new ATOM 0 HA MET A 31 -1.850 2.968 -5.487 1.00 0.00 H new ATOM 0 HB2 MET A 31 -2.798 0.729 -4.878 1.00 0.00 H new ATOM 0 HB3 MET A 31 -1.522 0.531 -3.693 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.338 2.619 -2.546 1.00 0.00 H new ATOM 0 HG3 MET A 31 -3.674 2.674 -3.678 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.047 -0.297 -0.230 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.049 -0.540 -1.684 1.00 0.00 H new ATOM 0 HE3 MET A 31 -1.948 0.990 -0.780 1.00 0.00 H new ATOM 437 N LYS A 32 0.657 2.080 -3.507 1.00 0.00 N ATOM 438 CA LYS A 32 1.678 2.603 -2.608 1.00 0.00 C ATOM 439 C LYS A 32 2.383 3.807 -3.227 1.00 0.00 C ATOM 440 O LYS A 32 2.546 4.842 -2.581 1.00 0.00 O ATOM 441 CB LYS A 32 2.702 1.515 -2.277 1.00 0.00 C ATOM 442 CG LYS A 32 2.142 0.395 -1.416 1.00 0.00 C ATOM 443 CD LYS A 32 2.990 -0.861 -1.515 1.00 0.00 C ATOM 444 CE LYS A 32 2.257 -2.074 -0.961 1.00 0.00 C ATOM 445 NZ LYS A 32 2.405 -2.184 0.517 1.00 0.00 N ATOM 0 H LYS A 32 0.684 1.068 -3.632 1.00 0.00 H new ATOM 0 HA LYS A 32 1.187 2.923 -1.689 1.00 0.00 H new ATOM 0 HB2 LYS A 32 3.083 1.092 -3.206 1.00 0.00 H new ATOM 0 HB3 LYS A 32 3.549 1.969 -1.762 1.00 0.00 H new ATOM 0 HG2 LYS A 32 2.095 0.722 -0.377 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.121 0.172 -1.727 1.00 0.00 H new ATOM 0 HD2 LYS A 32 3.257 -1.040 -2.557 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.922 -0.716 -0.968 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.199 -2.007 -1.216 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.642 -2.978 -1.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.892 -3.023 0.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.412 -2.273 0.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.014 -1.333 0.969 1.00 0.00 H new ATOM 459 N MET A 33 2.797 3.663 -4.481 1.00 0.00 N ATOM 460 CA MET A 33 3.481 4.740 -5.188 1.00 0.00 C ATOM 461 C MET A 33 2.563 5.945 -5.362 1.00 0.00 C ATOM 462 O MET A 33 3.026 7.082 -5.461 1.00 0.00 O ATOM 463 CB MET A 33 3.969 4.254 -6.553 1.00 0.00 C ATOM 464 CG MET A 33 5.381 3.690 -6.529 1.00 0.00 C ATOM 465 SD MET A 33 5.515 2.197 -5.527 1.00 0.00 S ATOM 466 CE MET A 33 5.830 0.968 -6.791 1.00 0.00 C ATOM 0 H MET A 33 2.671 2.812 -5.029 1.00 0.00 H new ATOM 0 HA MET A 33 4.341 5.044 -4.591 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.287 3.488 -6.922 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.930 5.083 -7.260 1.00 0.00 H new ATOM 0 HG2 MET A 33 5.697 3.468 -7.548 1.00 0.00 H new ATOM 0 HG3 MET A 33 6.064 4.446 -6.141 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.937 -0.012 -6.327 1.00 0.00 H new ATOM 0 HE2 MET A 33 4.997 0.948 -7.494 1.00 0.00 H new ATOM 0 HE3 MET A 33 6.748 1.220 -7.323 1.00 0.00 H new ATOM 476 N HIS A 34 1.259 5.690 -5.401 1.00 0.00 N ATOM 477 CA HIS A 34 0.276 6.754 -5.563 1.00 0.00 C ATOM 478 C HIS A 34 0.094 7.530 -4.262 1.00 0.00 C ATOM 479 O HIS A 34 -0.072 8.750 -4.274 1.00 0.00 O ATOM 480 CB HIS A 34 -1.065 6.175 -6.016 1.00 0.00 C ATOM 481 CG HIS A 34 -2.216 7.115 -5.833 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.586 8.045 -6.781 1.00 0.00 N ATOM 483 CD2 HIS A 34 -3.083 7.263 -4.804 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.630 8.727 -6.343 1.00 0.00 C ATOM 485 NE2 HIS A 34 -3.951 8.271 -5.146 1.00 0.00 N ATOM 0 H HIS A 34 0.859 4.755 -5.323 1.00 0.00 H new ATOM 0 HA HIS A 34 0.644 7.440 -6.326 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.995 5.899 -7.068 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.263 5.259 -5.459 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.091 6.695 -3.886 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -4.134 9.521 -6.873 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.719 8.612 -4.569 1.00 0.00 H new ATOM 493 N ILE A 35 0.127 6.815 -3.143 1.00 0.00 N ATOM 494 CA ILE A 35 -0.033 7.437 -1.835 1.00 0.00 C ATOM 495 C ILE A 35 1.199 8.253 -1.459 1.00 0.00 C ATOM 496 O ILE A 35 1.108 9.224 -0.707 1.00 0.00 O ATOM 497 CB ILE A 35 -0.292 6.385 -0.739 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.475 5.495 -1.126 1.00 0.00 C ATOM 499 CG2 ILE A 35 -0.548 7.065 0.597 1.00 0.00 C ATOM 500 CD1 ILE A 35 -1.661 4.306 -0.209 1.00 0.00 C ATOM 0 H ILE A 35 0.263 5.804 -3.116 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.897 8.099 -1.904 1.00 0.00 H new ATOM 0 HB ILE A 35 0.594 5.757 -0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.386 6.093 -1.122 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.333 5.138 -2.146 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.729 6.309 1.361 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.322 7.660 0.875 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.420 7.713 0.514 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.517 3.720 -0.543 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.765 3.686 -0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.835 4.655 0.809 1.00 0.00 H new ATOM 512 N LEU A 36 2.350 7.854 -1.989 1.00 0.00 N ATOM 513 CA LEU A 36 3.602 8.550 -1.712 1.00 0.00 C ATOM 514 C LEU A 36 3.908 9.575 -2.799 1.00 0.00 C ATOM 515 O LEU A 36 4.810 10.398 -2.652 1.00 0.00 O ATOM 516 CB LEU A 36 4.752 7.547 -1.602 1.00 0.00 C ATOM 517 CG LEU A 36 5.440 7.170 -2.914 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.612 8.100 -3.189 1.00 0.00 C ATOM 519 CD2 LEU A 36 5.905 5.721 -2.875 1.00 0.00 C ATOM 0 H LEU A 36 2.442 7.052 -2.613 1.00 0.00 H new ATOM 0 HA LEU A 36 3.494 9.076 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.502 7.957 -0.926 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.371 6.636 -1.140 1.00 0.00 H new ATOM 0 HG LEU A 36 4.719 7.278 -3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.089 7.816 -4.127 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.253 9.127 -3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.335 8.024 -2.377 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.392 5.470 -3.817 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.610 5.587 -2.055 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.046 5.067 -2.725 1.00 0.00 H new ATOM 531 N GLN A 37 3.148 9.519 -3.888 1.00 0.00 N ATOM 532 CA GLN A 37 3.338 10.444 -4.999 1.00 0.00 C ATOM 533 C GLN A 37 2.290 11.551 -4.971 1.00 0.00 C ATOM 534 O GLN A 37 2.580 12.704 -5.291 1.00 0.00 O ATOM 535 CB GLN A 37 3.269 9.695 -6.332 1.00 0.00 C ATOM 536 CG GLN A 37 4.519 8.887 -6.640 1.00 0.00 C ATOM 537 CD GLN A 37 5.553 9.682 -7.412 1.00 0.00 C ATOM 538 OE1 GLN A 37 5.420 9.888 -8.619 1.00 0.00 O ATOM 539 NE2 GLN A 37 6.591 10.134 -6.719 1.00 0.00 N ATOM 0 H GLN A 37 2.396 8.844 -4.025 1.00 0.00 H new ATOM 0 HA GLN A 37 4.323 10.898 -4.896 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.408 9.027 -6.320 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.104 10.413 -7.135 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.959 8.536 -5.707 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.243 8.003 -7.215 1.00 0.00 H new ATOM 0 HE21 GLN A 37 6.661 9.940 -5.720 1.00 0.00 H new ATOM 0 HE22 GLN A 37 7.319 10.676 -7.185 1.00 0.00 H new ATOM 548 N LYS A 38 1.069 11.194 -4.585 1.00 0.00 N ATOM 549 CA LYS A 38 -0.023 12.157 -4.513 1.00 0.00 C ATOM 550 C LYS A 38 -0.230 12.639 -3.081 1.00 0.00 C ATOM 551 O LYS A 38 -0.643 13.777 -2.852 1.00 0.00 O ATOM 552 CB LYS A 38 -1.316 11.533 -5.045 1.00 0.00 C ATOM 553 CG LYS A 38 -1.230 11.100 -6.498 1.00 0.00 C ATOM 554 CD LYS A 38 -1.192 12.295 -7.435 1.00 0.00 C ATOM 555 CE LYS A 38 -0.449 11.971 -8.722 1.00 0.00 C ATOM 556 NZ LYS A 38 -0.829 12.892 -9.829 1.00 0.00 N ATOM 0 H LYS A 38 0.811 10.244 -4.317 1.00 0.00 H new ATOM 0 HA LYS A 38 0.241 13.015 -5.131 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.571 10.669 -4.432 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -2.128 12.252 -4.936 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -0.337 10.493 -6.645 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -2.087 10.472 -6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -2.210 12.607 -7.670 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.708 13.135 -6.936 1.00 0.00 H new ATOM 0 HE2 LYS A 38 0.625 12.037 -8.548 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.662 10.943 -9.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -0.301 12.638 -10.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -1.849 12.811 -10.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.602 13.871 -9.560 1.00 0.00 H new ATOM 570 N HIS A 39 0.060 11.767 -2.120 1.00 0.00 N ATOM 571 CA HIS A 39 -0.093 12.106 -0.710 1.00 0.00 C ATOM 572 C HIS A 39 1.236 11.972 0.028 1.00 0.00 C ATOM 573 O HIS A 39 1.308 11.360 1.095 1.00 0.00 O ATOM 574 CB HIS A 39 -1.144 11.206 -0.058 1.00 0.00 C ATOM 575 CG HIS A 39 -2.414 11.103 -0.845 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.244 12.179 -1.078 1.00 0.00 N ATOM 577 CD2 HIS A 39 -2.995 10.043 -1.455 1.00 0.00 C ATOM 578 CE1 HIS A 39 -4.281 11.785 -1.796 1.00 0.00 C ATOM 579 NE2 HIS A 39 -4.153 10.493 -2.038 1.00 0.00 N ATOM 0 H HIS A 39 0.402 10.822 -2.292 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.422 13.143 -0.645 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.725 10.208 0.073 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.372 11.589 0.937 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.617 9.031 -1.478 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -5.095 12.413 -2.128 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.809 9.922 -2.572 1.00 0.00 H new ATOM 587 N THR A 40 2.287 12.547 -0.547 1.00 0.00 N ATOM 588 CA THR A 40 3.614 12.490 0.054 1.00 0.00 C ATOM 589 C THR A 40 3.651 13.249 1.375 1.00 0.00 C ATOM 590 O THR A 40 4.260 12.796 2.344 1.00 0.00 O ATOM 591 CB THR A 40 4.684 13.071 -0.890 1.00 0.00 C ATOM 592 OG1 THR A 40 5.925 13.219 -0.191 1.00 0.00 O ATOM 593 CG2 THR A 40 4.243 14.418 -1.443 1.00 0.00 C ATOM 0 H THR A 40 2.245 13.058 -1.429 1.00 0.00 H new ATOM 0 HA THR A 40 3.834 11.438 0.236 1.00 0.00 H new ATOM 0 HB THR A 40 4.817 12.380 -1.723 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.427 13.970 -0.571 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.014 14.809 -2.107 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.313 14.296 -1.999 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.085 15.115 -0.620 1.00 0.00 H new ATOM 601 N GLU A 41 2.997 14.406 1.407 1.00 0.00 N ATOM 602 CA GLU A 41 2.957 15.227 2.611 1.00 0.00 C ATOM 603 C GLU A 41 1.705 14.929 3.431 1.00 0.00 C ATOM 604 O GLU A 41 1.670 15.168 4.638 1.00 0.00 O ATOM 605 CB GLU A 41 2.997 16.712 2.244 1.00 0.00 C ATOM 606 CG GLU A 41 1.791 17.174 1.443 1.00 0.00 C ATOM 607 CD GLU A 41 1.876 18.637 1.053 1.00 0.00 C ATOM 608 OE1 GLU A 41 2.977 19.085 0.668 1.00 0.00 O ATOM 609 OE2 GLU A 41 0.843 19.334 1.132 1.00 0.00 O ATOM 0 H GLU A 41 2.488 14.795 0.613 1.00 0.00 H new ATOM 0 HA GLU A 41 3.832 14.985 3.214 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.063 17.302 3.158 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.902 16.911 1.670 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.703 16.566 0.542 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.886 17.010 2.028 1.00 0.00 H new ATOM 616 N ASN A 42 0.680 14.406 2.767 1.00 0.00 N ATOM 617 CA ASN A 42 -0.575 14.076 3.434 1.00 0.00 C ATOM 618 C ASN A 42 -0.486 12.715 4.116 1.00 0.00 C ATOM 619 O ASN A 42 -1.415 11.910 4.043 1.00 0.00 O ATOM 620 CB ASN A 42 -1.728 14.080 2.428 1.00 0.00 C ATOM 621 CG ASN A 42 -2.085 15.479 1.964 1.00 0.00 C ATOM 622 OD1 ASN A 42 -2.079 16.426 2.750 1.00 0.00 O ATOM 623 ND2 ASN A 42 -2.399 15.615 0.681 1.00 0.00 N ATOM 0 H ASN A 42 0.693 14.201 1.768 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.763 14.833 4.195 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.456 13.472 1.565 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.604 13.616 2.881 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -2.648 16.532 0.311 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -2.391 14.802 0.065 1.00 0.00 H new ATOM 630 N VAL A 43 0.637 12.464 4.781 1.00 0.00 N ATOM 631 CA VAL A 43 0.847 11.201 5.479 1.00 0.00 C ATOM 632 C VAL A 43 1.930 11.335 6.544 1.00 0.00 C ATOM 633 O VAL A 43 2.827 12.171 6.430 1.00 0.00 O ATOM 634 CB VAL A 43 1.240 10.078 4.501 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.429 10.502 3.651 1.00 0.00 C ATOM 636 CG2 VAL A 43 1.547 8.795 5.259 1.00 0.00 C ATOM 0 H VAL A 43 1.416 13.119 4.851 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.098 10.942 5.957 1.00 0.00 H new ATOM 0 HB VAL A 43 0.398 9.888 3.836 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.692 9.696 2.966 1.00 0.00 H new ATOM 0 HG12 VAL A 43 2.169 11.393 3.080 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.279 10.721 4.298 1.00 0.00 H new ATOM 0 HG21 VAL A 43 1.823 8.012 4.553 1.00 0.00 H new ATOM 0 HG22 VAL A 43 2.373 8.969 5.949 1.00 0.00 H new ATOM 0 HG23 VAL A 43 0.665 8.484 5.819 1.00 0.00 H new ATOM 646 N ALA A 44 1.842 10.505 7.578 1.00 0.00 N ATOM 647 CA ALA A 44 2.816 10.529 8.662 1.00 0.00 C ATOM 648 C ALA A 44 3.926 9.512 8.425 1.00 0.00 C ATOM 649 O ALA A 44 5.081 9.878 8.202 1.00 0.00 O ATOM 650 CB ALA A 44 2.129 10.263 9.994 1.00 0.00 C ATOM 0 H ALA A 44 1.106 9.807 7.688 1.00 0.00 H new ATOM 0 HA ALA A 44 3.268 11.521 8.690 1.00 0.00 H new ATOM 0 HB1 ALA A 44 2.868 10.284 10.795 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.376 11.030 10.175 1.00 0.00 H new ATOM 0 HB3 ALA A 44 1.650 9.284 9.967 1.00 0.00 H new ATOM 656 N LYS A 45 3.571 8.232 8.474 1.00 0.00 N ATOM 657 CA LYS A 45 4.537 7.161 8.264 1.00 0.00 C ATOM 658 C LYS A 45 4.642 6.805 6.785 1.00 0.00 C ATOM 659 O LYS A 45 3.653 6.854 6.053 1.00 0.00 O ATOM 660 CB LYS A 45 4.139 5.922 9.070 1.00 0.00 C ATOM 661 CG LYS A 45 4.390 6.061 10.562 1.00 0.00 C ATOM 662 CD LYS A 45 4.490 4.705 11.240 1.00 0.00 C ATOM 663 CE LYS A 45 3.117 4.162 11.605 1.00 0.00 C ATOM 664 NZ LYS A 45 2.528 4.882 12.768 1.00 0.00 N ATOM 0 H LYS A 45 2.620 7.912 8.658 1.00 0.00 H new ATOM 0 HA LYS A 45 5.511 7.512 8.605 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.081 5.716 8.906 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.693 5.061 8.695 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.311 6.620 10.726 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.583 6.637 11.015 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.996 4.002 10.578 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.099 4.791 12.140 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.451 4.252 10.747 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.196 3.100 11.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 1.728 4.335 13.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.250 4.995 13.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.194 5.819 12.464 1.00 0.00 H new ATOM 678 N PHE A 46 5.845 6.446 6.351 1.00 0.00 N ATOM 679 CA PHE A 46 6.078 6.081 4.958 1.00 0.00 C ATOM 680 C PHE A 46 6.361 4.587 4.827 1.00 0.00 C ATOM 681 O PHE A 46 7.467 4.126 5.110 1.00 0.00 O ATOM 682 CB PHE A 46 7.249 6.885 4.388 1.00 0.00 C ATOM 683 CG PHE A 46 6.917 8.327 4.132 1.00 0.00 C ATOM 684 CD1 PHE A 46 6.566 9.167 5.176 1.00 0.00 C ATOM 685 CD2 PHE A 46 6.957 8.843 2.847 1.00 0.00 C ATOM 686 CE1 PHE A 46 6.260 10.494 4.944 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.652 10.170 2.608 1.00 0.00 C ATOM 688 CZ PHE A 46 6.304 10.997 3.658 1.00 0.00 C ATOM 0 H PHE A 46 6.674 6.400 6.943 1.00 0.00 H new ATOM 0 HA PHE A 46 5.176 6.313 4.392 1.00 0.00 H new ATOM 0 HB2 PHE A 46 8.088 6.831 5.082 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.576 6.425 3.456 1.00 0.00 H new ATOM 0 HD1 PHE A 46 6.531 8.780 6.184 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.230 8.201 2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 46 5.987 11.138 5.767 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.686 10.560 1.601 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.067 12.034 3.474 1.00 0.00 H new ATOM 698 N HIS A 47 5.352 3.836 4.397 1.00 0.00 N ATOM 699 CA HIS A 47 5.491 2.394 4.229 1.00 0.00 C ATOM 700 C HIS A 47 6.118 2.062 2.878 1.00 0.00 C ATOM 701 O HIS A 47 5.484 2.216 1.833 1.00 0.00 O ATOM 702 CB HIS A 47 4.128 1.711 4.353 1.00 0.00 C ATOM 703 CG HIS A 47 3.554 1.766 5.735 1.00 0.00 C ATOM 704 ND1 HIS A 47 3.137 0.646 6.422 1.00 0.00 N ATOM 705 CD2 HIS A 47 3.330 2.816 6.559 1.00 0.00 C ATOM 706 CE1 HIS A 47 2.680 1.005 7.609 1.00 0.00 C ATOM 707 NE2 HIS A 47 2.787 2.317 7.717 1.00 0.00 N ATOM 0 H HIS A 47 4.430 4.202 4.159 1.00 0.00 H new ATOM 0 HA HIS A 47 6.148 2.023 5.016 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.431 2.182 3.660 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.224 0.668 4.050 1.00 0.00 H new ATOM 0 HD2 HIS A 47 3.539 3.854 6.345 1.00 0.00 H new ATOM 0 HE1 HIS A 47 2.286 0.339 8.362 1.00 0.00 H new ATOM 0 HE2 HIS A 47 2.511 2.870 8.529 1.00 0.00 H new ATOM 715 N CYS A 48 7.367 1.609 2.906 1.00 0.00 N ATOM 716 CA CYS A 48 8.080 1.257 1.684 1.00 0.00 C ATOM 717 C CYS A 48 7.145 0.590 0.680 1.00 0.00 C ATOM 718 O CYS A 48 6.321 -0.256 1.029 1.00 0.00 O ATOM 719 CB CYS A 48 9.251 0.326 2.003 1.00 0.00 C ATOM 720 SG CYS A 48 10.089 -0.346 0.532 1.00 0.00 S ATOM 0 H CYS A 48 7.906 1.477 3.762 1.00 0.00 H new ATOM 0 HA CYS A 48 8.464 2.176 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.979 0.869 2.606 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.887 -0.502 2.611 1.00 0.00 H new ATOM 0 HG CYS A 48 11.362 -0.457 0.770 1.00 0.00 H new ATOM 725 N PRO A 49 7.274 0.978 -0.597 1.00 0.00 N ATOM 726 CA PRO A 49 6.449 0.430 -1.678 1.00 0.00 C ATOM 727 C PRO A 49 6.786 -1.025 -1.984 1.00 0.00 C ATOM 728 O PRO A 49 6.331 -1.581 -2.984 1.00 0.00 O ATOM 729 CB PRO A 49 6.794 1.322 -2.874 1.00 0.00 C ATOM 730 CG PRO A 49 8.160 1.839 -2.580 1.00 0.00 C ATOM 731 CD PRO A 49 8.235 1.982 -1.085 1.00 0.00 C ATOM 0 HA PRO A 49 5.390 0.428 -1.421 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.777 0.758 -3.807 1.00 0.00 H new ATOM 0 HB3 PRO A 49 6.077 2.136 -2.980 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.924 1.153 -2.945 1.00 0.00 H new ATOM 0 HG3 PRO A 49 8.329 2.796 -3.073 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.241 1.789 -0.713 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.964 2.988 -0.763 1.00 0.00 H new ATOM 739 N HIS A 50 7.587 -1.637 -1.117 1.00 0.00 N ATOM 740 CA HIS A 50 7.985 -3.029 -1.295 1.00 0.00 C ATOM 741 C HIS A 50 7.805 -3.815 0.001 1.00 0.00 C ATOM 742 O HIS A 50 6.956 -4.702 0.089 1.00 0.00 O ATOM 743 CB HIS A 50 9.440 -3.111 -1.757 1.00 0.00 C ATOM 744 CG HIS A 50 9.751 -2.214 -2.916 1.00 0.00 C ATOM 745 ND1 HIS A 50 9.075 -2.273 -4.116 1.00 0.00 N ATOM 746 CD2 HIS A 50 10.672 -1.231 -3.052 1.00 0.00 C ATOM 747 CE1 HIS A 50 9.568 -1.366 -4.941 1.00 0.00 C ATOM 748 NE2 HIS A 50 10.538 -0.720 -4.319 1.00 0.00 N ATOM 0 H HIS A 50 7.973 -1.191 -0.285 1.00 0.00 H new ATOM 0 HA HIS A 50 7.344 -3.470 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 50 10.093 -2.853 -0.923 1.00 0.00 H new ATOM 0 HB3 HIS A 50 9.668 -4.141 -2.033 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.380 -0.909 -2.303 1.00 0.00 H new ATOM 0 HE1 HIS A 50 9.235 -1.184 -5.952 1.00 0.00 H new ATOM 0 HE2 HIS A 50 11.097 0.036 -4.716 1.00 0.00 H new ATOM 756 N CYS A 51 8.611 -3.483 1.004 1.00 0.00 N ATOM 757 CA CYS A 51 8.543 -4.157 2.295 1.00 0.00 C ATOM 758 C CYS A 51 7.883 -3.264 3.342 1.00 0.00 C ATOM 759 O CYS A 51 7.493 -2.133 3.050 1.00 0.00 O ATOM 760 CB CYS A 51 9.944 -4.557 2.760 1.00 0.00 C ATOM 761 SG CYS A 51 10.997 -3.150 3.241 1.00 0.00 S ATOM 0 H CYS A 51 9.319 -2.751 0.947 1.00 0.00 H new ATOM 0 HA CYS A 51 7.937 -5.055 2.175 1.00 0.00 H new ATOM 0 HB2 CYS A 51 9.854 -5.236 3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.437 -5.109 1.960 1.00 0.00 H new ATOM 0 HG CYS A 51 12.160 -3.589 3.621 1.00 0.00 H new ATOM 766 N ASP A 52 7.764 -3.779 4.560 1.00 0.00 N ATOM 767 CA ASP A 52 7.153 -3.028 5.651 1.00 0.00 C ATOM 768 C ASP A 52 8.208 -2.251 6.433 1.00 0.00 C ATOM 769 O ASP A 52 8.647 -2.679 7.500 1.00 0.00 O ATOM 770 CB ASP A 52 6.398 -3.972 6.589 1.00 0.00 C ATOM 771 CG ASP A 52 7.242 -5.156 7.020 1.00 0.00 C ATOM 772 OD1 ASP A 52 7.613 -5.968 6.147 1.00 0.00 O ATOM 773 OD2 ASP A 52 7.529 -5.271 8.230 1.00 0.00 O ATOM 0 H ASP A 52 8.082 -4.713 4.817 1.00 0.00 H new ATOM 0 HA ASP A 52 6.448 -2.317 5.220 1.00 0.00 H new ATOM 0 HB2 ASP A 52 6.074 -3.420 7.471 1.00 0.00 H new ATOM 0 HB3 ASP A 52 5.499 -4.333 6.090 1.00 0.00 H new ATOM 778 N THR A 53 8.611 -1.104 5.893 1.00 0.00 N ATOM 779 CA THR A 53 9.616 -0.268 6.538 1.00 0.00 C ATOM 780 C THR A 53 9.201 1.199 6.524 1.00 0.00 C ATOM 781 O THR A 53 9.032 1.796 5.461 1.00 0.00 O ATOM 782 CB THR A 53 10.988 -0.409 5.853 1.00 0.00 C ATOM 783 OG1 THR A 53 11.439 -1.765 5.933 1.00 0.00 O ATOM 784 CG2 THR A 53 12.013 0.511 6.499 1.00 0.00 C ATOM 0 H THR A 53 8.257 -0.734 5.011 1.00 0.00 H new ATOM 0 HA THR A 53 9.697 -0.610 7.570 1.00 0.00 H new ATOM 0 HB THR A 53 10.877 -0.125 4.806 1.00 0.00 H new ATOM 0 HG1 THR A 53 10.999 -2.298 5.238 1.00 0.00 H new ATOM 0 HG21 THR A 53 12.974 0.394 5.998 1.00 0.00 H new ATOM 0 HG22 THR A 53 11.681 1.545 6.409 1.00 0.00 H new ATOM 0 HG23 THR A 53 12.119 0.254 7.553 1.00 0.00 H new ATOM 792 N VAL A 54 9.039 1.775 7.711 1.00 0.00 N ATOM 793 CA VAL A 54 8.646 3.173 7.835 1.00 0.00 C ATOM 794 C VAL A 54 9.789 4.102 7.441 1.00 0.00 C ATOM 795 O VAL A 54 10.938 3.887 7.827 1.00 0.00 O ATOM 796 CB VAL A 54 8.200 3.506 9.271 1.00 0.00 C ATOM 797 CG1 VAL A 54 7.852 4.982 9.394 1.00 0.00 C ATOM 798 CG2 VAL A 54 7.021 2.635 9.677 1.00 0.00 C ATOM 0 H VAL A 54 9.174 1.295 8.601 1.00 0.00 H new ATOM 0 HA VAL A 54 7.806 3.327 7.157 1.00 0.00 H new ATOM 0 HB VAL A 54 9.028 3.296 9.948 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.539 5.198 10.416 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.727 5.584 9.147 1.00 0.00 H new ATOM 0 HG13 VAL A 54 7.040 5.223 8.707 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.719 2.883 10.694 1.00 0.00 H new ATOM 0 HG22 VAL A 54 6.187 2.811 8.997 1.00 0.00 H new ATOM 0 HG23 VAL A 54 7.311 1.585 9.631 1.00 0.00 H new ATOM 808 N ILE A 55 9.466 5.136 6.671 1.00 0.00 N ATOM 809 CA ILE A 55 10.465 6.099 6.227 1.00 0.00 C ATOM 810 C ILE A 55 10.078 7.519 6.628 1.00 0.00 C ATOM 811 O ILE A 55 9.524 8.271 5.827 1.00 0.00 O ATOM 812 CB ILE A 55 10.660 6.044 4.700 1.00 0.00 C ATOM 813 CG1 ILE A 55 11.020 4.623 4.261 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.738 7.027 4.268 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.355 4.147 4.789 1.00 0.00 C ATOM 0 H ILE A 55 8.520 5.328 6.342 1.00 0.00 H new ATOM 0 HA ILE A 55 11.401 5.829 6.715 1.00 0.00 H new ATOM 0 HB ILE A 55 9.724 6.327 4.218 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.241 3.939 4.597 1.00 0.00 H new ATOM 0 HG13 ILE A 55 11.033 4.580 3.172 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.864 6.976 3.187 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.444 8.037 4.552 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.679 6.772 4.755 1.00 0.00 H new ATOM 0 HD11 ILE A 55 12.544 3.133 4.438 1.00 0.00 H new ATOM 0 HD12 ILE A 55 13.144 4.808 4.431 1.00 0.00 H new ATOM 0 HD13 ILE A 55 12.340 4.157 5.879 1.00 0.00 H new ATOM 827 N ALA A 56 10.374 7.878 7.872 1.00 0.00 N ATOM 828 CA ALA A 56 10.060 9.208 8.378 1.00 0.00 C ATOM 829 C ALA A 56 10.083 10.242 7.257 1.00 0.00 C ATOM 830 O ALA A 56 9.038 10.742 6.841 1.00 0.00 O ATOM 831 CB ALA A 56 11.037 9.598 9.478 1.00 0.00 C ATOM 0 H ALA A 56 10.831 7.266 8.548 1.00 0.00 H new ATOM 0 HA ALA A 56 9.052 9.183 8.793 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.791 10.594 9.847 1.00 0.00 H new ATOM 0 HB2 ALA A 56 10.969 8.881 10.296 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.052 9.599 9.080 1.00 0.00 H new ATOM 837 N ARG A 57 11.280 10.557 6.774 1.00 0.00 N ATOM 838 CA ARG A 57 11.438 11.533 5.702 1.00 0.00 C ATOM 839 C ARG A 57 11.641 10.837 4.359 1.00 0.00 C ATOM 840 O ARG A 57 12.195 9.740 4.293 1.00 0.00 O ATOM 841 CB ARG A 57 12.623 12.456 5.994 1.00 0.00 C ATOM 842 CG ARG A 57 13.972 11.762 5.909 1.00 0.00 C ATOM 843 CD ARG A 57 15.031 12.501 6.711 1.00 0.00 C ATOM 844 NE ARG A 57 16.243 11.705 6.882 1.00 0.00 N ATOM 845 CZ ARG A 57 17.292 12.106 7.591 1.00 0.00 C ATOM 846 NH1 ARG A 57 17.277 13.287 8.194 1.00 0.00 N ATOM 847 NH2 ARG A 57 18.359 11.325 7.700 1.00 0.00 N ATOM 0 H ARG A 57 12.154 10.151 7.107 1.00 0.00 H new ATOM 0 HA ARG A 57 10.527 12.129 5.650 1.00 0.00 H new ATOM 0 HB2 ARG A 57 12.607 13.288 5.289 1.00 0.00 H new ATOM 0 HB3 ARG A 57 12.505 12.881 6.991 1.00 0.00 H new ATOM 0 HG2 ARG A 57 13.881 10.741 6.279 1.00 0.00 H new ATOM 0 HG3 ARG A 57 14.284 11.697 4.867 1.00 0.00 H new ATOM 0 HD2 ARG A 57 15.279 13.436 6.209 1.00 0.00 H new ATOM 0 HD3 ARG A 57 14.628 12.762 7.689 1.00 0.00 H new ATOM 0 HE ARG A 57 16.286 10.791 6.432 1.00 0.00 H new ATOM 0 HH11 ARG A 57 16.458 13.890 8.114 1.00 0.00 H new ATOM 0 HH12 ARG A 57 18.084 13.592 8.738 1.00 0.00 H new ATOM 0 HH21 ARG A 57 18.374 10.415 7.239 1.00 0.00 H new ATOM 0 HH22 ARG A 57 19.164 11.634 8.245 1.00 0.00 H new ATOM 861 N LYS A 58 11.189 11.484 3.290 1.00 0.00 N ATOM 862 CA LYS A 58 11.321 10.929 1.948 1.00 0.00 C ATOM 863 C LYS A 58 12.783 10.900 1.512 1.00 0.00 C ATOM 864 O LYS A 58 13.267 9.893 0.997 1.00 0.00 O ATOM 865 CB LYS A 58 10.497 11.748 0.952 1.00 0.00 C ATOM 866 CG LYS A 58 9.051 11.297 0.843 1.00 0.00 C ATOM 867 CD LYS A 58 8.873 10.251 -0.245 1.00 0.00 C ATOM 868 CE LYS A 58 8.717 10.893 -1.615 1.00 0.00 C ATOM 869 NZ LYS A 58 7.414 11.602 -1.750 1.00 0.00 N ATOM 0 H LYS A 58 10.728 12.393 3.327 1.00 0.00 H new ATOM 0 HA LYS A 58 10.946 9.906 1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 58 10.520 12.796 1.249 1.00 0.00 H new ATOM 0 HB3 LYS A 58 10.964 11.685 -0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 58 8.723 10.888 1.799 1.00 0.00 H new ATOM 0 HG3 LYS A 58 8.416 12.157 0.630 1.00 0.00 H new ATOM 0 HD2 LYS A 58 9.733 9.581 -0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.996 9.642 -0.026 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.532 11.597 -1.781 1.00 0.00 H new ATOM 0 HE3 LYS A 58 8.795 10.127 -2.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.508 12.371 -2.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.686 10.932 -2.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.137 11.998 -0.829 1.00 0.00 H new ATOM 883 N SER A 59 13.480 12.012 1.723 1.00 0.00 N ATOM 884 CA SER A 59 14.886 12.114 1.350 1.00 0.00 C ATOM 885 C SER A 59 15.631 10.825 1.681 1.00 0.00 C ATOM 886 O SER A 59 16.598 10.463 1.009 1.00 0.00 O ATOM 887 CB SER A 59 15.542 13.295 2.070 1.00 0.00 C ATOM 888 OG SER A 59 15.919 12.942 3.389 1.00 0.00 O ATOM 0 H SER A 59 13.094 12.854 2.150 1.00 0.00 H new ATOM 0 HA SER A 59 14.940 12.278 0.274 1.00 0.00 H new ATOM 0 HB2 SER A 59 16.420 13.623 1.513 1.00 0.00 H new ATOM 0 HB3 SER A 59 14.850 14.137 2.099 1.00 0.00 H new ATOM 0 HG SER A 59 16.337 13.713 3.827 1.00 0.00 H new ATOM 894 N ASP A 60 15.175 10.135 2.721 1.00 0.00 N ATOM 895 CA ASP A 60 15.797 8.885 3.141 1.00 0.00 C ATOM 896 C ASP A 60 15.266 7.712 2.323 1.00 0.00 C ATOM 897 O ASP A 60 16.010 6.791 1.984 1.00 0.00 O ATOM 898 CB ASP A 60 15.544 8.641 4.630 1.00 0.00 C ATOM 899 CG ASP A 60 16.657 7.845 5.283 1.00 0.00 C ATOM 900 OD1 ASP A 60 17.705 8.444 5.605 1.00 0.00 O ATOM 901 OD2 ASP A 60 16.480 6.624 5.473 1.00 0.00 O ATOM 0 H ASP A 60 14.377 10.420 3.288 1.00 0.00 H new ATOM 0 HA ASP A 60 16.871 8.966 2.971 1.00 0.00 H new ATOM 0 HB2 ASP A 60 15.439 9.599 5.140 1.00 0.00 H new ATOM 0 HB3 ASP A 60 14.600 8.109 4.753 1.00 0.00 H new ATOM 906 N LEU A 61 13.976 7.752 2.010 1.00 0.00 N ATOM 907 CA LEU A 61 13.344 6.691 1.232 1.00 0.00 C ATOM 908 C LEU A 61 14.283 6.183 0.143 1.00 0.00 C ATOM 909 O LEU A 61 14.547 4.985 0.046 1.00 0.00 O ATOM 910 CB LEU A 61 12.044 7.197 0.606 1.00 0.00 C ATOM 911 CG LEU A 61 11.356 6.245 -0.374 1.00 0.00 C ATOM 912 CD1 LEU A 61 11.017 4.930 0.310 1.00 0.00 C ATOM 913 CD2 LEU A 61 10.103 6.887 -0.951 1.00 0.00 C ATOM 0 H LEU A 61 13.347 8.507 2.283 1.00 0.00 H new ATOM 0 HA LEU A 61 13.118 5.864 1.905 1.00 0.00 H new ATOM 0 HB2 LEU A 61 11.344 7.429 1.409 1.00 0.00 H new ATOM 0 HB3 LEU A 61 12.254 8.132 0.086 1.00 0.00 H new ATOM 0 HG LEU A 61 12.044 6.038 -1.194 1.00 0.00 H new ATOM 0 HD11 LEU A 61 10.528 4.265 -0.402 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.932 4.463 0.674 1.00 0.00 H new ATOM 0 HD13 LEU A 61 10.347 5.118 1.149 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.627 6.195 -1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 61 9.411 7.124 -0.143 1.00 0.00 H new ATOM 0 HD23 LEU A 61 10.373 7.802 -1.478 1.00 0.00 H new ATOM 925 N GLY A 62 14.786 7.103 -0.675 1.00 0.00 N ATOM 926 CA GLY A 62 15.692 6.728 -1.745 1.00 0.00 C ATOM 927 C GLY A 62 16.826 5.846 -1.263 1.00 0.00 C ATOM 928 O GLY A 62 17.003 4.729 -1.748 1.00 0.00 O ATOM 0 H GLY A 62 14.582 8.101 -0.616 1.00 0.00 H new ATOM 0 HA2 GLY A 62 15.135 6.205 -2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 62 16.105 7.629 -2.200 1.00 0.00 H new ATOM 932 N VAL A 63 17.599 6.349 -0.305 1.00 0.00 N ATOM 933 CA VAL A 63 18.723 5.599 0.242 1.00 0.00 C ATOM 934 C VAL A 63 18.334 4.153 0.525 1.00 0.00 C ATOM 935 O VAL A 63 19.087 3.226 0.226 1.00 0.00 O ATOM 936 CB VAL A 63 19.247 6.242 1.541 1.00 0.00 C ATOM 937 CG1 VAL A 63 20.372 5.407 2.133 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.709 7.667 1.281 1.00 0.00 C ATOM 0 H VAL A 63 17.467 7.272 0.108 1.00 0.00 H new ATOM 0 HA VAL A 63 19.512 5.619 -0.509 1.00 0.00 H new ATOM 0 HB VAL A 63 18.432 6.276 2.264 1.00 0.00 H new ATOM 0 HG11 VAL A 63 20.730 5.876 3.050 1.00 0.00 H new ATOM 0 HG12 VAL A 63 20.003 4.406 2.358 1.00 0.00 H new ATOM 0 HG13 VAL A 63 21.191 5.339 1.417 1.00 0.00 H new ATOM 0 HG21 VAL A 63 20.076 8.106 2.209 1.00 0.00 H new ATOM 0 HG22 VAL A 63 20.510 7.661 0.541 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.873 8.258 0.906 1.00 0.00 H new ATOM 948 N HIS A 64 17.151 3.966 1.104 1.00 0.00 N ATOM 949 CA HIS A 64 16.660 2.631 1.426 1.00 0.00 C ATOM 950 C HIS A 64 16.329 1.853 0.157 1.00 0.00 C ATOM 951 O HIS A 64 16.584 0.651 0.069 1.00 0.00 O ATOM 952 CB HIS A 64 15.422 2.722 2.319 1.00 0.00 C ATOM 953 CG HIS A 64 14.650 1.442 2.405 1.00 0.00 C ATOM 954 ND1 HIS A 64 15.094 0.340 3.104 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.454 1.093 1.875 1.00 0.00 C ATOM 956 CE1 HIS A 64 14.207 -0.633 2.999 1.00 0.00 C ATOM 957 NE2 HIS A 64 13.201 -0.201 2.259 1.00 0.00 N ATOM 0 H HIS A 64 16.516 4.722 1.359 1.00 0.00 H new ATOM 0 HA HIS A 64 17.448 2.101 1.961 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.729 3.020 3.322 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.767 3.507 1.940 1.00 0.00 H new ATOM 0 HD1 HIS A 64 15.971 0.285 3.622 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.818 1.716 1.264 1.00 0.00 H new ATOM 0 HE1 HIS A 64 14.290 -1.614 3.442 1.00 0.00 H new ATOM 965 N LEU A 65 15.761 2.544 -0.825 1.00 0.00 N ATOM 966 CA LEU A 65 15.394 1.918 -2.090 1.00 0.00 C ATOM 967 C LEU A 65 16.637 1.520 -2.881 1.00 0.00 C ATOM 968 O LEU A 65 16.580 0.648 -3.748 1.00 0.00 O ATOM 969 CB LEU A 65 14.530 2.867 -2.921 1.00 0.00 C ATOM 970 CG LEU A 65 13.029 2.836 -2.630 1.00 0.00 C ATOM 971 CD1 LEU A 65 12.333 4.019 -3.286 1.00 0.00 C ATOM 972 CD2 LEU A 65 12.420 1.526 -3.107 1.00 0.00 C ATOM 0 H LEU A 65 15.544 3.539 -0.769 1.00 0.00 H new ATOM 0 HA LEU A 65 14.822 1.017 -1.868 1.00 0.00 H new ATOM 0 HB2 LEU A 65 14.889 3.884 -2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 65 14.680 2.634 -3.975 1.00 0.00 H new ATOM 0 HG LEU A 65 12.886 2.909 -1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.266 3.980 -3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 65 12.749 4.948 -2.896 1.00 0.00 H new ATOM 0 HD13 LEU A 65 12.485 3.978 -4.365 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.351 1.522 -2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 65 12.574 1.423 -4.181 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.898 0.693 -2.590 1.00 0.00 H new ATOM 984 N ARG A 66 17.758 2.164 -2.574 1.00 0.00 N ATOM 985 CA ARG A 66 19.015 1.877 -3.255 1.00 0.00 C ATOM 986 C ARG A 66 19.829 0.844 -2.481 1.00 0.00 C ATOM 987 O ARG A 66 20.403 -0.075 -3.065 1.00 0.00 O ATOM 988 CB ARG A 66 19.830 3.159 -3.429 1.00 0.00 C ATOM 989 CG ARG A 66 19.146 4.202 -4.298 1.00 0.00 C ATOM 990 CD ARG A 66 20.040 5.412 -4.523 1.00 0.00 C ATOM 991 NE ARG A 66 21.273 5.059 -5.222 1.00 0.00 N ATOM 992 CZ ARG A 66 22.353 5.831 -5.242 1.00 0.00 C ATOM 993 NH1 ARG A 66 22.353 6.994 -4.606 1.00 0.00 N ATOM 994 NH2 ARG A 66 23.437 5.441 -5.900 1.00 0.00 N ATOM 0 H ARG A 66 17.822 2.888 -1.858 1.00 0.00 H new ATOM 0 HA ARG A 66 18.782 1.468 -4.238 1.00 0.00 H new ATOM 0 HB2 ARG A 66 20.028 3.590 -2.447 1.00 0.00 H new ATOM 0 HB3 ARG A 66 20.796 2.909 -3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 66 18.881 3.760 -5.259 1.00 0.00 H new ATOM 0 HG3 ARG A 66 18.216 4.518 -3.825 1.00 0.00 H new ATOM 0 HD2 ARG A 66 19.498 6.161 -5.100 1.00 0.00 H new ATOM 0 HD3 ARG A 66 20.285 5.865 -3.563 1.00 0.00 H new ATOM 0 HE ARG A 66 21.306 4.171 -5.722 1.00 0.00 H new ATOM 0 HH11 ARG A 66 21.522 7.298 -4.099 1.00 0.00 H new ATOM 0 HH12 ARG A 66 23.184 7.585 -4.623 1.00 0.00 H new ATOM 0 HH21 ARG A 66 23.441 4.547 -6.391 1.00 0.00 H new ATOM 0 HH22 ARG A 66 24.266 6.035 -5.915 1.00 0.00 H new ATOM 1008 N LYS A 67 19.876 1.003 -1.162 1.00 0.00 N ATOM 1009 CA LYS A 67 20.620 0.086 -0.306 1.00 0.00 C ATOM 1010 C LYS A 67 19.892 -1.248 -0.178 1.00 0.00 C ATOM 1011 O LYS A 67 20.318 -2.254 -0.745 1.00 0.00 O ATOM 1012 CB LYS A 67 20.825 0.702 1.079 1.00 0.00 C ATOM 1013 CG LYS A 67 22.097 1.524 1.197 1.00 0.00 C ATOM 1014 CD LYS A 67 22.079 2.719 0.258 1.00 0.00 C ATOM 1015 CE LYS A 67 23.479 3.077 -0.216 1.00 0.00 C ATOM 1016 NZ LYS A 67 23.920 2.212 -1.345 1.00 0.00 N ATOM 0 H LYS A 67 19.407 1.759 -0.663 1.00 0.00 H new ATOM 0 HA LYS A 67 21.593 -0.093 -0.765 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.970 1.335 1.316 1.00 0.00 H new ATOM 0 HB3 LYS A 67 20.847 -0.095 1.822 1.00 0.00 H new ATOM 0 HG2 LYS A 67 22.214 1.869 2.224 1.00 0.00 H new ATOM 0 HG3 LYS A 67 22.959 0.896 0.972 1.00 0.00 H new ATOM 0 HD2 LYS A 67 21.448 2.497 -0.603 1.00 0.00 H new ATOM 0 HD3 LYS A 67 21.636 3.575 0.766 1.00 0.00 H new ATOM 0 HE2 LYS A 67 23.501 4.121 -0.528 1.00 0.00 H new ATOM 0 HE3 LYS A 67 24.180 2.978 0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 24.879 2.487 -1.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 23.924 1.218 -1.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 23.266 2.326 -2.146 1.00 0.00 H new ATOM 1030 N GLN A 68 18.793 -1.249 0.570 1.00 0.00 N ATOM 1031 CA GLN A 68 18.007 -2.460 0.771 1.00 0.00 C ATOM 1032 C GLN A 68 17.545 -3.037 -0.563 1.00 0.00 C ATOM 1033 O GLN A 68 17.694 -4.232 -0.820 1.00 0.00 O ATOM 1034 CB GLN A 68 16.797 -2.167 1.659 1.00 0.00 C ATOM 1035 CG GLN A 68 17.088 -2.297 3.146 1.00 0.00 C ATOM 1036 CD GLN A 68 17.313 -3.734 3.573 1.00 0.00 C ATOM 1037 OE1 GLN A 68 17.489 -4.621 2.738 1.00 0.00 O ATOM 1038 NE2 GLN A 68 17.310 -3.971 4.879 1.00 0.00 N ATOM 0 H GLN A 68 18.427 -0.425 1.047 1.00 0.00 H new ATOM 0 HA GLN A 68 18.641 -3.196 1.265 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.442 -1.157 1.454 1.00 0.00 H new ATOM 0 HB3 GLN A 68 15.989 -2.849 1.394 1.00 0.00 H new ATOM 0 HG2 GLN A 68 17.970 -1.706 3.393 1.00 0.00 H new ATOM 0 HG3 GLN A 68 16.256 -1.879 3.713 1.00 0.00 H new ATOM 0 HE21 GLN A 68 17.160 -3.205 5.536 1.00 0.00 H new ATOM 0 HE22 GLN A 68 17.458 -4.919 5.226 1.00 0.00 H new ATOM 1047 N HIS A 69 16.984 -2.180 -1.411 1.00 0.00 N ATOM 1048 CA HIS A 69 16.500 -2.605 -2.719 1.00 0.00 C ATOM 1049 C HIS A 69 17.450 -2.151 -3.823 1.00 0.00 C ATOM 1050 O HIS A 69 18.376 -1.378 -3.580 1.00 0.00 O ATOM 1051 CB HIS A 69 15.099 -2.047 -2.974 1.00 0.00 C ATOM 1052 CG HIS A 69 14.073 -2.537 -1.999 1.00 0.00 C ATOM 1053 ND1 HIS A 69 13.455 -3.765 -2.109 1.00 0.00 N ATOM 1054 CD2 HIS A 69 13.558 -1.957 -0.890 1.00 0.00 C ATOM 1055 CE1 HIS A 69 12.604 -3.918 -1.111 1.00 0.00 C ATOM 1056 NE2 HIS A 69 12.647 -2.835 -0.356 1.00 0.00 N ATOM 0 H HIS A 69 16.854 -1.187 -1.215 1.00 0.00 H new ATOM 0 HA HIS A 69 16.456 -3.694 -2.727 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.137 -0.958 -2.932 1.00 0.00 H new ATOM 0 HB3 HIS A 69 14.787 -2.317 -3.983 1.00 0.00 H new ATOM 0 HD2 HIS A 69 13.816 -0.984 -0.498 1.00 0.00 H new ATOM 0 HE1 HIS A 69 11.979 -4.782 -0.941 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.094 -2.677 0.486 1.00 0.00 H new ATOM 1064 N SER A 70 17.213 -2.637 -5.038 1.00 0.00 N ATOM 1065 CA SER A 70 18.051 -2.285 -6.178 1.00 0.00 C ATOM 1066 C SER A 70 17.357 -1.254 -7.064 1.00 0.00 C ATOM 1067 O SER A 70 16.527 -1.600 -7.905 1.00 0.00 O ATOM 1068 CB SER A 70 18.387 -3.533 -6.996 1.00 0.00 C ATOM 1069 OG SER A 70 19.277 -3.225 -8.055 1.00 0.00 O ATOM 0 H SER A 70 16.448 -3.275 -5.258 1.00 0.00 H new ATOM 0 HA SER A 70 18.975 -1.849 -5.798 1.00 0.00 H new ATOM 0 HB2 SER A 70 18.835 -4.286 -6.348 1.00 0.00 H new ATOM 0 HB3 SER A 70 17.471 -3.964 -7.400 1.00 0.00 H new ATOM 0 HG SER A 70 19.477 -4.040 -8.562 1.00 0.00 H new ATOM 1075 N TYR A 71 17.703 0.013 -6.868 1.00 0.00 N ATOM 1076 CA TYR A 71 17.113 1.096 -7.646 1.00 0.00 C ATOM 1077 C TYR A 71 18.188 2.053 -8.152 1.00 0.00 C ATOM 1078 O TYR A 71 18.441 3.095 -7.548 1.00 0.00 O ATOM 1079 CB TYR A 71 16.090 1.860 -6.803 1.00 0.00 C ATOM 1080 CG TYR A 71 14.682 1.325 -6.928 1.00 0.00 C ATOM 1081 CD1 TYR A 71 13.839 1.763 -7.943 1.00 0.00 C ATOM 1082 CD2 TYR A 71 14.192 0.383 -6.032 1.00 0.00 C ATOM 1083 CE1 TYR A 71 12.551 1.278 -8.061 1.00 0.00 C ATOM 1084 CE2 TYR A 71 12.906 -0.108 -6.143 1.00 0.00 C ATOM 1085 CZ TYR A 71 12.089 0.342 -7.159 1.00 0.00 C ATOM 1086 OH TYR A 71 10.807 -0.144 -7.273 1.00 0.00 O ATOM 0 H TYR A 71 18.389 0.316 -6.177 1.00 0.00 H new ATOM 0 HA TYR A 71 16.609 0.657 -8.507 1.00 0.00 H new ATOM 0 HB2 TYR A 71 16.393 1.821 -5.757 1.00 0.00 H new ATOM 0 HB3 TYR A 71 16.099 2.909 -7.099 1.00 0.00 H new ATOM 0 HD1 TYR A 71 14.197 2.495 -8.652 1.00 0.00 H new ATOM 0 HD2 TYR A 71 14.828 0.028 -5.234 1.00 0.00 H new ATOM 0 HE1 TYR A 71 11.909 1.630 -8.855 1.00 0.00 H new ATOM 0 HE2 TYR A 71 12.542 -0.841 -5.438 1.00 0.00 H new ATOM 0 HH TYR A 71 10.836 -1.115 -7.405 1.00 0.00 H new