USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=20 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 HE2:sc= -1.07 K(o=-1.1,f=-2.3) USER MOD Set 1.2: A 71 TYR OH : rot 165:sc= 0 USER MOD Set 2.1: A 48 CYS SG : rot 100:sc= 0.607 USER MOD Set 2.2: A 51 CYS SG : rot 180:sc= 1.21 USER MOD Set 2.3: A 53 THR OG1 : rot 116:sc= 1.38 USER MOD Set 2.4: A 64 HIS : no HD1:sc= -1.71! C(o=0.68!,f=-1.4!) USER MOD Set 2.5: A 68 GLN : amide:sc= -0.798 K(o=0.68,f=-0.4) USER MOD Set 2.6: A 69 HIS : no HD1:sc=-0.00318 X(o=0.68,f=0.6) USER MOD Set 3.1: A 45 LYS NZ :NH3+ 157:sc= -2.7 (180deg=-2.39!) USER MOD Set 3.2: A 47 HIS : no HE2:sc= -2.1 K(o=-4.8,f=-11!) USER MOD Set 4.1: A 40 THR OG1 : rot -142:sc= -0.838 USER MOD Set 4.2: A 58 LYS NZ :NH3+ -117:sc= -0.12 (180deg=-1.04) USER MOD Set 5.1: A 28 SER OG : rot 180:sc= -0.0123 USER MOD Set 5.2: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 6.1: A 18 CYS SG : rot 23:sc= -2.49 USER MOD Set 6.2: A 21 CYS SG : rot -51:sc= -0.752 USER MOD Set 6.3: A 34 HIS : no HD1:sc= -1.25 K(o=-12,f=-18!) USER MOD Set 6.4: A 39 HIS : no HD1:sc= -7.69! C(o=-12!,f=-11!) 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= -1.17 K(o=-1.2,f=-0.25) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.059 K(o=-0.059,f=-1.5!) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 MET CE :methyl 152:sc= -0.408 (180deg=-1.59!) USER MOD Single : A 33 MET CE :methyl 153:sc= -0.131 (180deg=-1.68!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot 41:sc= 0.781 USER MOD ----------------------------------------------------------------- ATOM 154 N LYS A 14 -10.507 -4.478 -8.372 1.00 0.00 N ATOM 155 CA LYS A 14 -9.343 -4.005 -7.631 1.00 0.00 C ATOM 156 C LYS A 14 -9.520 -4.238 -6.134 1.00 0.00 C ATOM 157 O LYS A 14 -10.284 -3.546 -5.460 1.00 0.00 O ATOM 158 CB LYS A 14 -9.110 -2.517 -7.903 1.00 0.00 C ATOM 159 CG LYS A 14 -8.977 -2.182 -9.379 1.00 0.00 C ATOM 160 CD LYS A 14 -8.874 -0.683 -9.603 1.00 0.00 C ATOM 161 CE LYS A 14 -8.422 -0.360 -11.019 1.00 0.00 C ATOM 162 NZ LYS A 14 -9.430 -0.778 -12.031 1.00 0.00 N ATOM 0 HA LYS A 14 -8.474 -4.570 -7.968 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.937 -1.945 -7.482 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.206 -2.198 -7.384 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.093 -2.673 -9.786 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.838 -2.574 -9.921 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -9.842 -0.219 -9.414 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.170 -0.255 -8.889 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -8.241 0.711 -11.107 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -7.475 -0.861 -11.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.085 -0.541 -12.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.584 -1.804 -11.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.326 -0.281 -11.854 1.00 0.00 H new ATOM 176 N PRO A 15 -8.798 -5.234 -5.600 1.00 0.00 N ATOM 177 CA PRO A 15 -8.857 -5.578 -4.176 1.00 0.00 C ATOM 178 C PRO A 15 -8.219 -4.511 -3.294 1.00 0.00 C ATOM 179 O PRO A 15 -8.204 -4.631 -2.069 1.00 0.00 O ATOM 180 CB PRO A 15 -8.062 -6.884 -4.095 1.00 0.00 C ATOM 181 CG PRO A 15 -7.133 -6.836 -5.258 1.00 0.00 C ATOM 182 CD PRO A 15 -7.867 -6.099 -6.344 1.00 0.00 C ATOM 0 HA PRO A 15 -9.883 -5.664 -3.819 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.515 -6.957 -3.155 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -8.720 -7.752 -4.149 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -6.207 -6.325 -4.997 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -6.862 -7.841 -5.583 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -7.186 -5.516 -6.965 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -8.397 -6.783 -7.007 1.00 0.00 H new ATOM 190 N TYR A 16 -7.692 -3.467 -3.924 1.00 0.00 N ATOM 191 CA TYR A 16 -7.051 -2.378 -3.196 1.00 0.00 C ATOM 192 C TYR A 16 -7.652 -1.032 -3.588 1.00 0.00 C ATOM 193 O TYR A 16 -8.283 -0.904 -4.637 1.00 0.00 O ATOM 194 CB TYR A 16 -5.545 -2.374 -3.466 1.00 0.00 C ATOM 195 CG TYR A 16 -4.793 -3.452 -2.717 1.00 0.00 C ATOM 196 CD1 TYR A 16 -4.372 -3.251 -1.408 1.00 0.00 C ATOM 197 CD2 TYR A 16 -4.504 -4.670 -3.319 1.00 0.00 C ATOM 198 CE1 TYR A 16 -3.685 -4.233 -0.721 1.00 0.00 C ATOM 199 CE2 TYR A 16 -3.818 -5.658 -2.639 1.00 0.00 C ATOM 200 CZ TYR A 16 -3.410 -5.434 -1.340 1.00 0.00 C ATOM 201 OH TYR A 16 -2.726 -6.415 -0.659 1.00 0.00 O ATOM 0 H TYR A 16 -7.696 -3.352 -4.937 1.00 0.00 H new ATOM 0 HA TYR A 16 -7.223 -2.536 -2.131 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -5.376 -2.501 -4.535 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -5.138 -1.401 -3.192 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.585 -2.312 -0.920 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.821 -4.848 -4.336 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.365 -4.061 0.296 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -3.602 -6.600 -3.121 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.616 -7.198 -1.237 1.00 0.00 H new ATOM 211 N GLU A 17 -7.451 -0.031 -2.737 1.00 0.00 N ATOM 212 CA GLU A 17 -7.973 1.306 -2.993 1.00 0.00 C ATOM 213 C GLU A 17 -7.354 2.324 -2.040 1.00 0.00 C ATOM 214 O GLU A 17 -7.155 2.044 -0.858 1.00 0.00 O ATOM 215 CB GLU A 17 -9.496 1.319 -2.851 1.00 0.00 C ATOM 216 CG GLU A 17 -10.109 2.702 -2.989 1.00 0.00 C ATOM 217 CD GLU A 17 -11.392 2.854 -2.195 1.00 0.00 C ATOM 218 OE1 GLU A 17 -11.439 2.370 -1.045 1.00 0.00 O ATOM 219 OE2 GLU A 17 -12.349 3.457 -2.725 1.00 0.00 O ATOM 0 H GLU A 17 -6.930 -0.121 -1.864 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.708 1.582 -4.014 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -9.928 0.662 -3.606 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.765 0.907 -1.878 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.389 3.449 -2.655 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.312 2.902 -4.041 1.00 0.00 H new ATOM 226 N CYS A 18 -7.050 3.507 -2.563 1.00 0.00 N ATOM 227 CA CYS A 18 -6.453 4.568 -1.761 1.00 0.00 C ATOM 228 C CYS A 18 -7.456 5.116 -0.750 1.00 0.00 C ATOM 229 O CYS A 18 -8.575 5.485 -1.107 1.00 0.00 O ATOM 230 CB CYS A 18 -5.952 5.698 -2.664 1.00 0.00 C ATOM 231 SG CYS A 18 -5.062 7.017 -1.778 1.00 0.00 S ATOM 0 H CYS A 18 -7.207 3.755 -3.540 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.609 4.146 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.294 5.277 -3.424 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.803 6.136 -3.186 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.597 6.550 -0.657 1.00 0.00 H new ATOM 236 N TYR A 19 -7.047 5.166 0.513 1.00 0.00 N ATOM 237 CA TYR A 19 -7.909 5.667 1.576 1.00 0.00 C ATOM 238 C TYR A 19 -7.817 7.186 1.683 1.00 0.00 C ATOM 239 O TYR A 19 -8.179 7.770 2.704 1.00 0.00 O ATOM 240 CB TYR A 19 -7.530 5.026 2.913 1.00 0.00 C ATOM 241 CG TYR A 19 -6.038 4.904 3.124 1.00 0.00 C ATOM 242 CD1 TYR A 19 -5.255 6.027 3.362 1.00 0.00 C ATOM 243 CD2 TYR A 19 -5.411 3.664 3.086 1.00 0.00 C ATOM 244 CE1 TYR A 19 -3.892 5.919 3.554 1.00 0.00 C ATOM 245 CE2 TYR A 19 -4.048 3.547 3.279 1.00 0.00 C ATOM 246 CZ TYR A 19 -3.293 4.677 3.513 1.00 0.00 C ATOM 247 OH TYR A 19 -1.935 4.566 3.705 1.00 0.00 O ATOM 0 H TYR A 19 -6.124 4.866 0.825 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.937 5.401 1.331 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -7.956 5.617 3.724 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.979 4.035 2.971 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.721 7.001 3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.999 2.777 2.903 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.298 6.802 3.735 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.576 2.576 3.247 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.672 3.624 3.646 1.00 0.00 H new ATOM 257 N ILE A 20 -7.330 7.818 0.621 1.00 0.00 N ATOM 258 CA ILE A 20 -7.192 9.269 0.593 1.00 0.00 C ATOM 259 C ILE A 20 -8.093 9.887 -0.470 1.00 0.00 C ATOM 260 O ILE A 20 -8.896 10.775 -0.180 1.00 0.00 O ATOM 261 CB ILE A 20 -5.735 9.691 0.324 1.00 0.00 C ATOM 262 CG1 ILE A 20 -4.805 9.095 1.382 1.00 0.00 C ATOM 263 CG2 ILE A 20 -5.618 11.207 0.301 1.00 0.00 C ATOM 264 CD1 ILE A 20 -3.337 9.250 1.053 1.00 0.00 C ATOM 0 H ILE A 20 -7.024 7.348 -0.231 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.492 9.633 1.576 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.436 9.309 -0.652 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.006 9.572 2.341 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.033 8.036 1.499 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.583 11.489 0.110 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.255 11.609 -0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.932 11.611 1.263 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.737 8.805 1.847 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.121 8.748 0.110 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.094 10.309 0.965 1.00 0.00 H new ATOM 276 N CYS A 21 -7.956 9.412 -1.703 1.00 0.00 N ATOM 277 CA CYS A 21 -8.759 9.916 -2.811 1.00 0.00 C ATOM 278 C CYS A 21 -9.781 8.875 -3.260 1.00 0.00 C ATOM 279 O CYS A 21 -10.598 9.133 -4.145 1.00 0.00 O ATOM 280 CB CYS A 21 -7.858 10.302 -3.986 1.00 0.00 C ATOM 281 SG CYS A 21 -6.917 8.911 -4.690 1.00 0.00 S ATOM 0 H CYS A 21 -7.296 8.678 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.295 10.800 -2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.472 10.745 -4.770 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.158 11.070 -3.656 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.299 8.279 -3.737 1.00 0.00 H new ATOM 286 N HIS A 22 -9.730 7.699 -2.643 1.00 0.00 N ATOM 287 CA HIS A 22 -10.651 6.619 -2.978 1.00 0.00 C ATOM 288 C HIS A 22 -10.367 6.076 -4.375 1.00 0.00 C ATOM 289 O HIS A 22 -11.284 5.691 -5.100 1.00 0.00 O ATOM 290 CB HIS A 22 -12.097 7.110 -2.893 1.00 0.00 C ATOM 291 CG HIS A 22 -12.413 7.823 -1.615 1.00 0.00 C ATOM 292 ND1 HIS A 22 -13.128 7.244 -0.588 1.00 0.00 N ATOM 293 CD2 HIS A 22 -12.107 9.074 -1.200 1.00 0.00 C ATOM 294 CE1 HIS A 22 -13.249 8.109 0.404 1.00 0.00 C ATOM 295 NE2 HIS A 22 -12.637 9.228 0.058 1.00 0.00 N ATOM 0 H HIS A 22 -9.061 7.470 -1.908 1.00 0.00 H new ATOM 0 HA HIS A 22 -10.505 5.814 -2.258 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -12.295 7.778 -3.731 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -12.768 6.258 -3.000 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -11.550 9.814 -1.755 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -13.761 7.932 1.338 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -12.569 10.069 0.631 1.00 0.00 H new ATOM 303 N ALA A 23 -9.091 6.050 -4.747 1.00 0.00 N ATOM 304 CA ALA A 23 -8.687 5.553 -6.056 1.00 0.00 C ATOM 305 C ALA A 23 -8.351 4.066 -5.999 1.00 0.00 C ATOM 306 O ALA A 23 -7.319 3.674 -5.455 1.00 0.00 O ATOM 307 CB ALA A 23 -7.496 6.345 -6.576 1.00 0.00 C ATOM 0 H ALA A 23 -8.320 6.367 -4.160 1.00 0.00 H new ATOM 0 HA ALA A 23 -9.524 5.684 -6.741 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.205 5.963 -7.555 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.769 7.397 -6.663 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -6.661 6.243 -5.883 1.00 0.00 H new ATOM 313 N ARG A 24 -9.229 3.244 -6.564 1.00 0.00 N ATOM 314 CA ARG A 24 -9.027 1.801 -6.576 1.00 0.00 C ATOM 315 C ARG A 24 -7.715 1.442 -7.267 1.00 0.00 C ATOM 316 O ARG A 24 -7.192 2.215 -8.070 1.00 0.00 O ATOM 317 CB ARG A 24 -10.193 1.106 -7.281 1.00 0.00 C ATOM 318 CG ARG A 24 -11.508 1.206 -6.524 1.00 0.00 C ATOM 319 CD ARG A 24 -11.711 0.015 -5.600 1.00 0.00 C ATOM 320 NE ARG A 24 -12.383 -1.093 -6.274 1.00 0.00 N ATOM 321 CZ ARG A 24 -13.645 -1.046 -6.684 1.00 0.00 C ATOM 322 NH1 ARG A 24 -14.369 0.048 -6.490 1.00 0.00 N ATOM 323 NH2 ARG A 24 -14.187 -2.095 -7.290 1.00 0.00 N ATOM 0 H ARG A 24 -10.088 3.553 -7.020 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.980 1.458 -5.542 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.320 1.542 -8.272 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.945 0.054 -7.425 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.524 2.127 -5.941 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.334 1.263 -7.233 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.744 -0.322 -5.225 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.299 0.323 -4.735 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.854 -1.949 -6.439 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.957 0.857 -6.025 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.338 0.081 -6.806 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.634 -2.939 -7.441 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.157 -2.058 -7.604 1.00 0.00 H new ATOM 337 N PHE A 25 -7.188 0.264 -6.950 1.00 0.00 N ATOM 338 CA PHE A 25 -5.936 -0.198 -7.539 1.00 0.00 C ATOM 339 C PHE A 25 -5.910 -1.720 -7.639 1.00 0.00 C ATOM 340 O PHE A 25 -5.982 -2.422 -6.630 1.00 0.00 O ATOM 341 CB PHE A 25 -4.747 0.290 -6.708 1.00 0.00 C ATOM 342 CG PHE A 25 -4.492 1.765 -6.835 1.00 0.00 C ATOM 343 CD1 PHE A 25 -3.717 2.261 -7.870 1.00 0.00 C ATOM 344 CD2 PHE A 25 -5.028 2.655 -5.918 1.00 0.00 C ATOM 345 CE1 PHE A 25 -3.481 3.618 -7.988 1.00 0.00 C ATOM 346 CE2 PHE A 25 -4.795 4.013 -6.031 1.00 0.00 C ATOM 347 CZ PHE A 25 -4.021 4.495 -7.068 1.00 0.00 C ATOM 0 H PHE A 25 -7.608 -0.388 -6.288 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.863 0.215 -8.545 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -4.923 0.049 -5.660 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -3.853 -0.253 -7.014 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.292 1.580 -8.593 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.635 2.283 -5.106 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -2.874 3.992 -8.799 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -5.218 4.696 -5.309 1.00 0.00 H new ATOM 0 HZ PHE A 25 -3.838 5.556 -7.159 1.00 0.00 H new ATOM 357 N THR A 26 -5.808 -2.225 -8.865 1.00 0.00 N ATOM 358 CA THR A 26 -5.775 -3.663 -9.099 1.00 0.00 C ATOM 359 C THR A 26 -4.582 -4.306 -8.401 1.00 0.00 C ATOM 360 O THR A 26 -4.555 -5.518 -8.190 1.00 0.00 O ATOM 361 CB THR A 26 -5.710 -3.986 -10.603 1.00 0.00 C ATOM 362 OG1 THR A 26 -5.475 -5.385 -10.794 1.00 0.00 O ATOM 363 CG2 THR A 26 -4.610 -3.184 -11.282 1.00 0.00 C ATOM 0 H THR A 26 -5.747 -1.659 -9.711 1.00 0.00 H new ATOM 0 HA THR A 26 -6.698 -4.072 -8.687 1.00 0.00 H new ATOM 0 HB THR A 26 -6.665 -3.714 -11.052 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.437 -5.582 -11.753 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.583 -3.429 -12.344 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.808 -2.119 -11.160 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.649 -3.428 -10.829 1.00 0.00 H new ATOM 371 N GLN A 27 -3.599 -3.486 -8.043 1.00 0.00 N ATOM 372 CA GLN A 27 -2.403 -3.977 -7.369 1.00 0.00 C ATOM 373 C GLN A 27 -2.111 -3.159 -6.115 1.00 0.00 C ATOM 374 O GLN A 27 -2.554 -2.017 -5.990 1.00 0.00 O ATOM 375 CB GLN A 27 -1.202 -3.930 -8.315 1.00 0.00 C ATOM 376 CG GLN A 27 -1.351 -4.827 -9.533 1.00 0.00 C ATOM 377 CD GLN A 27 -0.016 -5.245 -10.117 1.00 0.00 C ATOM 378 OE1 GLN A 27 1.038 -4.790 -9.673 1.00 0.00 O ATOM 379 NE2 GLN A 27 -0.054 -6.117 -11.118 1.00 0.00 N ATOM 0 H GLN A 27 -3.607 -2.480 -8.208 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.582 -5.011 -7.073 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.052 -2.903 -8.647 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.306 -4.222 -7.767 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.917 -5.717 -9.257 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.929 -4.305 -10.295 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.950 -6.468 -11.455 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.813 -6.435 -11.550 1.00 0.00 H new ATOM 388 N SER A 28 -1.362 -3.750 -5.190 1.00 0.00 N ATOM 389 CA SER A 28 -1.014 -3.077 -3.944 1.00 0.00 C ATOM 390 C SER A 28 0.155 -2.119 -4.152 1.00 0.00 C ATOM 391 O SER A 28 0.138 -0.987 -3.670 1.00 0.00 O ATOM 392 CB SER A 28 -0.661 -4.104 -2.866 1.00 0.00 C ATOM 393 OG SER A 28 0.439 -4.903 -3.264 1.00 0.00 O ATOM 0 H SER A 28 -0.984 -4.693 -5.280 1.00 0.00 H new ATOM 0 HA SER A 28 -1.880 -2.501 -3.617 1.00 0.00 H new ATOM 0 HB2 SER A 28 -0.423 -3.591 -1.934 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.524 -4.740 -2.669 1.00 0.00 H new ATOM 0 HG SER A 28 0.646 -5.550 -2.558 1.00 0.00 H new ATOM 399 N GLY A 29 1.171 -2.583 -4.874 1.00 0.00 N ATOM 400 CA GLY A 29 2.335 -1.756 -5.134 1.00 0.00 C ATOM 401 C GLY A 29 1.973 -0.430 -5.773 1.00 0.00 C ATOM 402 O GLY A 29 2.462 0.622 -5.359 1.00 0.00 O ATOM 0 H GLY A 29 1.209 -3.517 -5.283 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.863 -1.573 -4.198 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.021 -2.295 -5.787 1.00 0.00 H new ATOM 406 N THR A 30 1.113 -0.478 -6.786 1.00 0.00 N ATOM 407 CA THR A 30 0.688 0.728 -7.485 1.00 0.00 C ATOM 408 C THR A 30 0.028 1.715 -6.529 1.00 0.00 C ATOM 409 O THR A 30 0.327 2.908 -6.550 1.00 0.00 O ATOM 410 CB THR A 30 -0.294 0.400 -8.625 1.00 0.00 C ATOM 411 OG1 THR A 30 0.352 -0.416 -9.609 1.00 0.00 O ATOM 412 CG2 THR A 30 -0.813 1.673 -9.276 1.00 0.00 C ATOM 0 H THR A 30 0.697 -1.339 -7.140 1.00 0.00 H new ATOM 0 HA THR A 30 1.585 1.181 -7.907 1.00 0.00 H new ATOM 0 HB THR A 30 -1.139 -0.143 -8.201 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.280 -0.621 -10.329 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.505 1.416 -10.078 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.330 2.278 -8.531 1.00 0.00 H new ATOM 0 HG23 THR A 30 0.023 2.239 -9.686 1.00 0.00 H new ATOM 420 N MET A 31 -0.871 1.208 -5.691 1.00 0.00 N ATOM 421 CA MET A 31 -1.572 2.046 -4.725 1.00 0.00 C ATOM 422 C MET A 31 -0.591 2.690 -3.751 1.00 0.00 C ATOM 423 O MET A 31 -0.546 3.912 -3.616 1.00 0.00 O ATOM 424 CB MET A 31 -2.604 1.219 -3.956 1.00 0.00 C ATOM 425 CG MET A 31 -3.505 2.054 -3.059 1.00 0.00 C ATOM 426 SD MET A 31 -4.472 1.048 -1.917 1.00 0.00 S ATOM 427 CE MET A 31 -3.172 0.163 -1.061 1.00 0.00 C ATOM 0 H MET A 31 -1.131 0.222 -5.662 1.00 0.00 H new ATOM 0 HA MET A 31 -2.085 2.837 -5.272 1.00 0.00 H new ATOM 0 HB2 MET A 31 -3.221 0.670 -4.667 1.00 0.00 H new ATOM 0 HB3 MET A 31 -2.084 0.479 -3.348 1.00 0.00 H new ATOM 0 HG2 MET A 31 -2.895 2.757 -2.491 1.00 0.00 H new ATOM 0 HG3 MET A 31 -4.180 2.645 -3.678 1.00 0.00 H new ATOM 0 HE1 MET A 31 -3.507 -0.094 -0.056 1.00 0.00 H new ATOM 0 HE2 MET A 31 -2.932 -0.749 -1.608 1.00 0.00 H new ATOM 0 HE3 MET A 31 -2.284 0.792 -0.997 1.00 0.00 H new ATOM 437 N LYS A 32 0.194 1.859 -3.073 1.00 0.00 N ATOM 438 CA LYS A 32 1.176 2.347 -2.111 1.00 0.00 C ATOM 439 C LYS A 32 1.995 3.489 -2.702 1.00 0.00 C ATOM 440 O LYS A 32 2.167 4.532 -2.072 1.00 0.00 O ATOM 441 CB LYS A 32 2.104 1.210 -1.678 1.00 0.00 C ATOM 442 CG LYS A 32 1.401 0.115 -0.893 1.00 0.00 C ATOM 443 CD LYS A 32 2.079 -1.231 -1.083 1.00 0.00 C ATOM 444 CE LYS A 32 1.598 -2.247 -0.059 1.00 0.00 C ATOM 445 NZ LYS A 32 2.041 -3.628 -0.397 1.00 0.00 N ATOM 0 H LYS A 32 0.169 0.844 -3.172 1.00 0.00 H new ATOM 0 HA LYS A 32 0.639 2.722 -1.239 1.00 0.00 H new ATOM 0 HB2 LYS A 32 2.565 0.772 -2.563 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.909 1.622 -1.070 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.393 0.373 0.166 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.361 0.048 -1.212 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.878 -1.602 -2.088 1.00 0.00 H new ATOM 0 HD3 LYS A 32 3.159 -1.111 -0.998 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.976 -1.976 0.927 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.510 -2.218 -0.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.693 -4.291 0.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.660 -3.897 -1.326 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.080 -3.662 -0.426 1.00 0.00 H new ATOM 459 N MET A 33 2.498 3.285 -3.915 1.00 0.00 N ATOM 460 CA MET A 33 3.298 4.300 -4.591 1.00 0.00 C ATOM 461 C MET A 33 2.462 5.541 -4.888 1.00 0.00 C ATOM 462 O MET A 33 2.978 6.660 -4.901 1.00 0.00 O ATOM 463 CB MET A 33 3.878 3.740 -5.891 1.00 0.00 C ATOM 464 CG MET A 33 5.235 3.078 -5.715 1.00 0.00 C ATOM 465 SD MET A 33 5.752 2.153 -7.174 1.00 0.00 S ATOM 466 CE MET A 33 5.757 0.481 -6.531 1.00 0.00 C ATOM 0 H MET A 33 2.366 2.427 -4.450 1.00 0.00 H new ATOM 0 HA MET A 33 4.116 4.583 -3.929 1.00 0.00 H new ATOM 0 HB2 MET A 33 3.180 3.014 -6.308 1.00 0.00 H new ATOM 0 HB3 MET A 33 3.968 4.548 -6.617 1.00 0.00 H new ATOM 0 HG2 MET A 33 5.980 3.841 -5.490 1.00 0.00 H new ATOM 0 HG3 MET A 33 5.198 2.406 -4.858 1.00 0.00 H new ATOM 0 HE1 MET A 33 5.579 -0.222 -7.345 1.00 0.00 H new ATOM 0 HE2 MET A 33 6.724 0.270 -6.074 1.00 0.00 H new ATOM 0 HE3 MET A 33 4.972 0.377 -5.782 1.00 0.00 H new ATOM 476 N HIS A 34 1.170 5.337 -5.125 1.00 0.00 N ATOM 477 CA HIS A 34 0.264 6.441 -5.421 1.00 0.00 C ATOM 478 C HIS A 34 0.057 7.319 -4.190 1.00 0.00 C ATOM 479 O HIS A 34 -0.016 8.544 -4.295 1.00 0.00 O ATOM 480 CB HIS A 34 -1.082 5.906 -5.912 1.00 0.00 C ATOM 481 CG HIS A 34 -2.179 6.925 -5.879 1.00 0.00 C ATOM 482 ND1 HIS A 34 -2.445 7.779 -6.929 1.00 0.00 N ATOM 483 CD2 HIS A 34 -3.083 7.222 -4.917 1.00 0.00 C ATOM 484 CE1 HIS A 34 -3.463 8.559 -6.612 1.00 0.00 C ATOM 485 NE2 HIS A 34 -3.869 8.241 -5.396 1.00 0.00 N ATOM 0 H HIS A 34 0.727 4.418 -5.118 1.00 0.00 H new ATOM 0 HA HIS A 34 0.714 7.048 -6.207 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -0.968 5.540 -6.932 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.371 5.053 -5.298 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -3.170 6.746 -3.952 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -3.891 9.326 -7.240 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -4.641 8.681 -4.894 1.00 0.00 H new ATOM 493 N ILE A 35 -0.038 6.685 -3.026 1.00 0.00 N ATOM 494 CA ILE A 35 -0.237 7.408 -1.776 1.00 0.00 C ATOM 495 C ILE A 35 1.023 8.168 -1.375 1.00 0.00 C ATOM 496 O ILE A 35 0.952 9.211 -0.724 1.00 0.00 O ATOM 497 CB ILE A 35 -0.635 6.457 -0.633 1.00 0.00 C ATOM 498 CG1 ILE A 35 -1.800 5.564 -1.065 1.00 0.00 C ATOM 499 CG2 ILE A 35 -1.004 7.251 0.612 1.00 0.00 C ATOM 500 CD1 ILE A 35 -2.172 4.517 -0.039 1.00 0.00 C ATOM 0 H ILE A 35 0.020 5.672 -2.923 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.048 8.117 -1.946 1.00 0.00 H new ATOM 0 HB ILE A 35 0.218 5.821 -0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.670 6.188 -1.267 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -1.540 5.068 -2.000 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -1.283 6.565 1.412 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -0.149 7.849 0.929 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.844 7.909 0.388 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.005 3.921 -0.413 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.316 3.868 0.146 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -2.464 5.006 0.890 1.00 0.00 H new ATOM 512 N LEU A 36 2.177 7.639 -1.769 1.00 0.00 N ATOM 513 CA LEU A 36 3.454 8.268 -1.452 1.00 0.00 C ATOM 514 C LEU A 36 3.908 9.181 -2.587 1.00 0.00 C ATOM 515 O LEU A 36 4.873 9.931 -2.444 1.00 0.00 O ATOM 516 CB LEU A 36 4.518 7.202 -1.185 1.00 0.00 C ATOM 517 CG LEU A 36 5.281 6.694 -2.408 1.00 0.00 C ATOM 518 CD1 LEU A 36 6.504 7.559 -2.672 1.00 0.00 C ATOM 519 CD2 LEU A 36 5.686 5.239 -2.218 1.00 0.00 C ATOM 0 H LEU A 36 2.254 6.777 -2.308 1.00 0.00 H new ATOM 0 HA LEU A 36 3.320 8.872 -0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.239 7.607 -0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.038 6.351 -0.702 1.00 0.00 H new ATOM 0 HG LEU A 36 4.623 6.757 -3.274 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.034 7.182 -3.546 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.190 8.587 -2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.165 7.529 -1.806 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.228 4.894 -3.099 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.326 5.151 -1.340 1.00 0.00 H new ATOM 0 HD23 LEU A 36 4.794 4.628 -2.079 1.00 0.00 H new ATOM 531 N GLN A 37 3.202 9.114 -3.711 1.00 0.00 N ATOM 532 CA GLN A 37 3.532 9.937 -4.869 1.00 0.00 C ATOM 533 C GLN A 37 2.588 11.130 -4.976 1.00 0.00 C ATOM 534 O GLN A 37 3.006 12.239 -5.308 1.00 0.00 O ATOM 535 CB GLN A 37 3.466 9.102 -6.149 1.00 0.00 C ATOM 536 CG GLN A 37 4.653 8.170 -6.330 1.00 0.00 C ATOM 537 CD GLN A 37 5.813 8.834 -7.047 1.00 0.00 C ATOM 538 OE1 GLN A 37 6.551 9.624 -6.458 1.00 0.00 O ATOM 539 NE2 GLN A 37 5.979 8.515 -8.325 1.00 0.00 N ATOM 0 H GLN A 37 2.399 8.499 -3.845 1.00 0.00 H new ATOM 0 HA GLN A 37 4.547 10.312 -4.740 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.550 8.512 -6.141 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.407 9.772 -7.007 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.987 7.820 -5.353 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.338 7.292 -6.893 1.00 0.00 H new ATOM 0 HE21 GLN A 37 5.343 7.855 -8.773 1.00 0.00 H new ATOM 0 HE22 GLN A 37 6.743 8.930 -8.859 1.00 0.00 H new ATOM 548 N LYS A 38 1.311 10.895 -4.694 1.00 0.00 N ATOM 549 CA LYS A 38 0.306 11.949 -4.757 1.00 0.00 C ATOM 550 C LYS A 38 0.038 12.529 -3.372 1.00 0.00 C ATOM 551 O LYS A 38 -0.258 13.716 -3.232 1.00 0.00 O ATOM 552 CB LYS A 38 -0.994 11.407 -5.355 1.00 0.00 C ATOM 553 CG LYS A 38 -0.831 10.844 -6.757 1.00 0.00 C ATOM 554 CD LYS A 38 -0.597 11.947 -7.776 1.00 0.00 C ATOM 555 CE LYS A 38 0.269 11.464 -8.930 1.00 0.00 C ATOM 556 NZ LYS A 38 0.199 12.384 -10.098 1.00 0.00 N ATOM 0 H LYS A 38 0.947 9.982 -4.419 1.00 0.00 H new ATOM 0 HA LYS A 38 0.689 12.744 -5.396 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.387 10.627 -4.703 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -1.735 12.206 -5.377 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.007 10.147 -6.775 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -1.722 10.279 -7.029 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.555 12.298 -8.160 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -0.117 12.797 -7.290 1.00 0.00 H new ATOM 0 HE2 LYS A 38 1.303 11.378 -8.597 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -0.052 10.467 -9.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.802 12.020 -10.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.784 12.447 -10.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 0.530 13.329 -9.816 1.00 0.00 H new ATOM 570 N HIS A 39 0.145 11.685 -2.351 1.00 0.00 N ATOM 571 CA HIS A 39 -0.084 12.115 -0.976 1.00 0.00 C ATOM 572 C HIS A 39 1.179 11.947 -0.137 1.00 0.00 C ATOM 573 O HIS A 39 1.145 11.361 0.946 1.00 0.00 O ATOM 574 CB HIS A 39 -1.233 11.319 -0.355 1.00 0.00 C ATOM 575 CG HIS A 39 -2.451 11.250 -1.224 1.00 0.00 C ATOM 576 ND1 HIS A 39 -3.184 12.361 -1.583 1.00 0.00 N ATOM 577 CD2 HIS A 39 -3.063 10.192 -1.807 1.00 0.00 C ATOM 578 CE1 HIS A 39 -4.195 11.990 -2.348 1.00 0.00 C ATOM 579 NE2 HIS A 39 -4.144 10.679 -2.500 1.00 0.00 N ATOM 0 H HIS A 39 0.389 10.699 -2.450 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.351 13.172 -0.991 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -0.890 10.306 -0.143 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.503 11.770 0.600 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -2.758 9.158 -1.740 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -4.937 12.647 -2.776 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -4.801 10.119 -3.044 1.00 0.00 H new ATOM 587 N THR A 40 2.294 12.464 -0.643 1.00 0.00 N ATOM 588 CA THR A 40 3.568 12.370 0.058 1.00 0.00 C ATOM 589 C THR A 40 3.593 13.284 1.278 1.00 0.00 C ATOM 590 O THR A 40 4.210 12.962 2.293 1.00 0.00 O ATOM 591 CB THR A 40 4.746 12.733 -0.866 1.00 0.00 C ATOM 592 OG1 THR A 40 5.957 12.812 -0.106 1.00 0.00 O ATOM 593 CG2 THR A 40 4.494 14.058 -1.569 1.00 0.00 C ATOM 0 H THR A 40 2.340 12.953 -1.537 1.00 0.00 H new ATOM 0 HA THR A 40 3.675 11.335 0.381 1.00 0.00 H new ATOM 0 HB THR A 40 4.842 11.953 -1.621 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.507 13.549 -0.443 1.00 0.00 H new ATOM 0 HG21 THR A 40 5.339 14.293 -2.216 1.00 0.00 H new ATOM 0 HG22 THR A 40 3.587 13.985 -2.169 1.00 0.00 H new ATOM 0 HG23 THR A 40 4.375 14.847 -0.826 1.00 0.00 H new ATOM 601 N GLU A 41 2.918 14.424 1.171 1.00 0.00 N ATOM 602 CA GLU A 41 2.864 15.385 2.267 1.00 0.00 C ATOM 603 C GLU A 41 1.733 15.045 3.233 1.00 0.00 C ATOM 604 O GLU A 41 1.826 15.307 4.431 1.00 0.00 O ATOM 605 CB GLU A 41 2.677 16.803 1.723 1.00 0.00 C ATOM 606 CG GLU A 41 1.438 16.965 0.859 1.00 0.00 C ATOM 607 CD GLU A 41 1.199 18.404 0.445 1.00 0.00 C ATOM 608 OE1 GLU A 41 0.526 19.135 1.200 1.00 0.00 O ATOM 609 OE2 GLU A 41 1.687 18.798 -0.636 1.00 0.00 O ATOM 0 H GLU A 41 2.401 14.705 0.338 1.00 0.00 H new ATOM 0 HA GLU A 41 3.809 15.334 2.808 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.620 17.499 2.560 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.555 17.078 1.139 1.00 0.00 H new ATOM 0 HG2 GLU A 41 1.538 16.346 -0.033 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.569 16.599 1.405 1.00 0.00 H new ATOM 616 N ASN A 42 0.664 14.461 2.701 1.00 0.00 N ATOM 617 CA ASN A 42 -0.487 14.086 3.515 1.00 0.00 C ATOM 618 C ASN A 42 -0.212 12.798 4.284 1.00 0.00 C ATOM 619 O ASN A 42 -1.034 11.881 4.295 1.00 0.00 O ATOM 620 CB ASN A 42 -1.726 13.913 2.634 1.00 0.00 C ATOM 621 CG ASN A 42 -2.374 15.237 2.282 1.00 0.00 C ATOM 622 OD1 ASN A 42 -2.132 15.795 1.211 1.00 0.00 O ATOM 623 ND2 ASN A 42 -3.205 15.748 3.184 1.00 0.00 N ATOM 0 H ASN A 42 0.571 14.237 1.710 1.00 0.00 H new ATOM 0 HA ASN A 42 -0.669 14.885 4.233 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -1.447 13.393 1.717 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -2.450 13.283 3.150 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.671 16.637 3.002 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -3.377 15.252 4.058 1.00 0.00 H new ATOM 630 N VAL A 43 0.949 12.736 4.929 1.00 0.00 N ATOM 631 CA VAL A 43 1.332 11.561 5.703 1.00 0.00 C ATOM 632 C VAL A 43 2.627 11.806 6.469 1.00 0.00 C ATOM 633 O VAL A 43 3.514 12.518 5.997 1.00 0.00 O ATOM 634 CB VAL A 43 1.509 10.326 4.799 1.00 0.00 C ATOM 635 CG1 VAL A 43 2.405 10.655 3.615 1.00 0.00 C ATOM 636 CG2 VAL A 43 2.071 9.159 5.596 1.00 0.00 C ATOM 0 H VAL A 43 1.641 13.486 4.931 1.00 0.00 H new ATOM 0 HA VAL A 43 0.525 11.371 6.410 1.00 0.00 H new ATOM 0 HB VAL A 43 0.531 10.036 4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 43 2.518 9.771 2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.956 11.459 3.031 1.00 0.00 H new ATOM 0 HG13 VAL A 43 3.383 10.972 3.976 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.190 8.295 4.942 1.00 0.00 H new ATOM 0 HG22 VAL A 43 3.040 9.435 6.011 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.387 8.909 6.407 1.00 0.00 H new ATOM 646 N ALA A 44 2.730 11.211 7.653 1.00 0.00 N ATOM 647 CA ALA A 44 3.918 11.363 8.484 1.00 0.00 C ATOM 648 C ALA A 44 4.846 10.162 8.338 1.00 0.00 C ATOM 649 O ALA A 44 6.012 10.306 7.970 1.00 0.00 O ATOM 650 CB ALA A 44 3.522 11.553 9.940 1.00 0.00 C ATOM 0 H ALA A 44 2.005 10.619 8.058 1.00 0.00 H new ATOM 0 HA ALA A 44 4.457 12.249 8.147 1.00 0.00 H new ATOM 0 HB1 ALA A 44 4.419 11.665 10.549 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.904 12.446 10.036 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.959 10.684 10.280 1.00 0.00 H new ATOM 656 N LYS A 45 4.323 8.976 8.629 1.00 0.00 N ATOM 657 CA LYS A 45 5.104 7.749 8.530 1.00 0.00 C ATOM 658 C LYS A 45 5.174 7.264 7.086 1.00 0.00 C ATOM 659 O LYS A 45 4.167 7.242 6.378 1.00 0.00 O ATOM 660 CB LYS A 45 4.495 6.660 9.416 1.00 0.00 C ATOM 661 CG LYS A 45 5.105 6.594 10.806 1.00 0.00 C ATOM 662 CD LYS A 45 6.334 5.701 10.834 1.00 0.00 C ATOM 663 CE LYS A 45 5.968 4.259 11.148 1.00 0.00 C ATOM 664 NZ LYS A 45 5.653 3.485 9.916 1.00 0.00 N ATOM 0 H LYS A 45 3.360 8.838 8.936 1.00 0.00 H new ATOM 0 HA LYS A 45 6.116 7.963 8.872 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.423 6.835 9.507 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.620 5.694 8.927 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.376 7.598 11.133 1.00 0.00 H new ATOM 0 HG3 LYS A 45 4.365 6.218 11.512 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.841 5.747 9.870 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.036 6.070 11.581 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.794 3.782 11.675 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.109 4.240 11.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.791 2.470 10.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.665 3.656 9.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.283 3.787 9.146 1.00 0.00 H new ATOM 678 N PHE A 46 6.369 6.873 6.655 1.00 0.00 N ATOM 679 CA PHE A 46 6.570 6.387 5.295 1.00 0.00 C ATOM 680 C PHE A 46 6.820 4.882 5.287 1.00 0.00 C ATOM 681 O PHE A 46 7.395 4.331 6.226 1.00 0.00 O ATOM 682 CB PHE A 46 7.746 7.115 4.640 1.00 0.00 C ATOM 683 CG PHE A 46 7.482 8.570 4.381 1.00 0.00 C ATOM 684 CD1 PHE A 46 7.546 9.494 5.412 1.00 0.00 C ATOM 685 CD2 PHE A 46 7.169 9.016 3.107 1.00 0.00 C ATOM 686 CE1 PHE A 46 7.303 10.833 5.177 1.00 0.00 C ATOM 687 CE2 PHE A 46 6.924 10.354 2.866 1.00 0.00 C ATOM 688 CZ PHE A 46 6.992 11.265 3.902 1.00 0.00 C ATOM 0 H PHE A 46 7.213 6.883 7.228 1.00 0.00 H new ATOM 0 HA PHE A 46 5.663 6.590 4.725 1.00 0.00 H new ATOM 0 HB2 PHE A 46 8.623 7.022 5.281 1.00 0.00 H new ATOM 0 HB3 PHE A 46 7.987 6.624 3.697 1.00 0.00 H new ATOM 0 HD1 PHE A 46 7.789 9.163 6.411 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.116 8.309 2.292 1.00 0.00 H new ATOM 0 HE1 PHE A 46 7.356 11.542 5.990 1.00 0.00 H new ATOM 0 HE2 PHE A 46 6.679 10.687 1.868 1.00 0.00 H new ATOM 0 HZ PHE A 46 6.803 12.312 3.716 1.00 0.00 H new ATOM 698 N HIS A 47 6.383 4.221 4.219 1.00 0.00 N ATOM 699 CA HIS A 47 6.559 2.780 4.087 1.00 0.00 C ATOM 700 C HIS A 47 7.059 2.419 2.691 1.00 0.00 C ATOM 701 O HIS A 47 6.573 2.946 1.691 1.00 0.00 O ATOM 702 CB HIS A 47 5.243 2.056 4.373 1.00 0.00 C ATOM 703 CG HIS A 47 5.036 1.739 5.822 1.00 0.00 C ATOM 704 ND1 HIS A 47 4.674 0.488 6.275 1.00 0.00 N ATOM 705 CD2 HIS A 47 5.145 2.519 6.923 1.00 0.00 C ATOM 706 CE1 HIS A 47 4.567 0.512 7.591 1.00 0.00 C ATOM 707 NE2 HIS A 47 4.848 1.733 8.010 1.00 0.00 N ATOM 0 H HIS A 47 5.905 4.661 3.433 1.00 0.00 H new ATOM 0 HA HIS A 47 7.306 2.462 4.815 1.00 0.00 H new ATOM 0 HB2 HIS A 47 4.415 2.673 4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 47 5.216 1.130 3.799 1.00 0.00 H new ATOM 0 HD1 HIS A 47 4.514 -0.329 5.685 1.00 0.00 H new ATOM 0 HD2 HIS A 47 5.415 3.564 6.943 1.00 0.00 H new ATOM 0 HE1 HIS A 47 4.296 -0.324 8.218 1.00 0.00 H new ATOM 715 N CYS A 48 8.033 1.517 2.632 1.00 0.00 N ATOM 716 CA CYS A 48 8.601 1.086 1.360 1.00 0.00 C ATOM 717 C CYS A 48 7.557 0.358 0.518 1.00 0.00 C ATOM 718 O CYS A 48 6.886 -0.566 0.979 1.00 0.00 O ATOM 719 CB CYS A 48 9.806 0.174 1.598 1.00 0.00 C ATOM 720 SG CYS A 48 10.595 -0.429 0.071 1.00 0.00 S ATOM 0 H CYS A 48 8.446 1.070 3.451 1.00 0.00 H new ATOM 0 HA CYS A 48 8.927 1.973 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 48 10.546 0.715 2.188 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.488 -0.682 2.193 1.00 0.00 H new ATOM 0 HG CYS A 48 11.653 0.283 -0.181 1.00 0.00 H new ATOM 725 N PRO A 49 7.417 0.782 -0.747 1.00 0.00 N ATOM 726 CA PRO A 49 6.458 0.184 -1.680 1.00 0.00 C ATOM 727 C PRO A 49 6.856 -1.228 -2.095 1.00 0.00 C ATOM 728 O PRO A 49 6.203 -1.846 -2.937 1.00 0.00 O ATOM 729 CB PRO A 49 6.501 1.127 -2.885 1.00 0.00 C ATOM 730 CG PRO A 49 7.848 1.759 -2.824 1.00 0.00 C ATOM 731 CD PRO A 49 8.184 1.878 -1.363 1.00 0.00 C ATOM 0 HA PRO A 49 5.468 0.081 -1.236 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.361 0.583 -3.819 1.00 0.00 H new ATOM 0 HB3 PRO A 49 5.710 1.875 -2.831 1.00 0.00 H new ATOM 0 HG2 PRO A 49 8.588 1.152 -3.346 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.842 2.738 -3.304 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.254 1.769 -1.186 1.00 0.00 H new ATOM 0 HD3 PRO A 49 7.892 2.848 -0.961 1.00 0.00 H new ATOM 739 N HIS A 50 7.930 -1.735 -1.498 1.00 0.00 N ATOM 740 CA HIS A 50 8.414 -3.076 -1.805 1.00 0.00 C ATOM 741 C HIS A 50 8.349 -3.972 -0.572 1.00 0.00 C ATOM 742 O HIS A 50 7.504 -4.864 -0.484 1.00 0.00 O ATOM 743 CB HIS A 50 9.849 -3.015 -2.330 1.00 0.00 C ATOM 744 CG HIS A 50 10.064 -1.952 -3.362 1.00 0.00 C ATOM 745 ND1 HIS A 50 9.302 -1.848 -4.507 1.00 0.00 N ATOM 746 CD2 HIS A 50 10.962 -0.940 -3.417 1.00 0.00 C ATOM 747 CE1 HIS A 50 9.723 -0.820 -5.222 1.00 0.00 C ATOM 748 NE2 HIS A 50 10.729 -0.252 -4.582 1.00 0.00 N ATOM 0 H HIS A 50 8.482 -1.237 -0.799 1.00 0.00 H new ATOM 0 HA HIS A 50 7.771 -3.501 -2.576 1.00 0.00 H new ATOM 0 HB2 HIS A 50 10.526 -2.840 -1.494 1.00 0.00 H new ATOM 0 HB3 HIS A 50 10.113 -3.983 -2.757 1.00 0.00 H new ATOM 0 HD1 HIS A 50 8.533 -2.468 -4.762 1.00 0.00 H new ATOM 0 HD2 HIS A 50 11.720 -0.716 -2.681 1.00 0.00 H new ATOM 0 HE1 HIS A 50 9.314 -0.499 -6.169 1.00 0.00 H new ATOM 756 N CYS A 51 9.246 -3.731 0.378 1.00 0.00 N ATOM 757 CA CYS A 51 9.292 -4.516 1.605 1.00 0.00 C ATOM 758 C CYS A 51 8.592 -3.784 2.746 1.00 0.00 C ATOM 759 O CYS A 51 8.227 -2.615 2.616 1.00 0.00 O ATOM 760 CB CYS A 51 10.742 -4.816 1.990 1.00 0.00 C ATOM 761 SG CYS A 51 11.685 -3.354 2.531 1.00 0.00 S ATOM 0 H CYS A 51 9.952 -2.997 0.321 1.00 0.00 H new ATOM 0 HA CYS A 51 8.769 -5.455 1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 51 10.749 -5.556 2.790 1.00 0.00 H new ATOM 0 HB3 CYS A 51 11.248 -5.266 1.136 1.00 0.00 H new ATOM 0 HG CYS A 51 12.898 -3.709 2.836 1.00 0.00 H new ATOM 766 N ASP A 52 8.409 -4.479 3.863 1.00 0.00 N ATOM 767 CA ASP A 52 7.755 -3.895 5.028 1.00 0.00 C ATOM 768 C ASP A 52 8.768 -3.187 5.923 1.00 0.00 C ATOM 769 O ASP A 52 9.176 -3.716 6.957 1.00 0.00 O ATOM 770 CB ASP A 52 7.022 -4.976 5.823 1.00 0.00 C ATOM 771 CG ASP A 52 6.226 -5.910 4.933 1.00 0.00 C ATOM 772 OD1 ASP A 52 6.850 -6.685 4.178 1.00 0.00 O ATOM 773 OD2 ASP A 52 4.980 -5.868 4.993 1.00 0.00 O ATOM 0 H ASP A 52 8.704 -5.447 3.986 1.00 0.00 H new ATOM 0 HA ASP A 52 7.031 -3.159 4.677 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.746 -5.555 6.397 1.00 0.00 H new ATOM 0 HB3 ASP A 52 6.351 -4.503 6.541 1.00 0.00 H new ATOM 778 N THR A 53 9.171 -1.986 5.517 1.00 0.00 N ATOM 779 CA THR A 53 10.137 -1.207 6.280 1.00 0.00 C ATOM 780 C THR A 53 9.637 0.214 6.512 1.00 0.00 C ATOM 781 O THR A 53 8.884 0.758 5.704 1.00 0.00 O ATOM 782 CB THR A 53 11.501 -1.148 5.565 1.00 0.00 C ATOM 783 OG1 THR A 53 12.043 -2.467 5.436 1.00 0.00 O ATOM 784 CG2 THR A 53 12.476 -0.266 6.331 1.00 0.00 C ATOM 0 H THR A 53 8.843 -1.533 4.664 1.00 0.00 H new ATOM 0 HA THR A 53 10.259 -1.708 7.240 1.00 0.00 H new ATOM 0 HB THR A 53 11.349 -0.719 4.574 1.00 0.00 H new ATOM 0 HG1 THR A 53 12.115 -2.700 4.487 1.00 0.00 H new ATOM 0 HG21 THR A 53 13.432 -0.240 5.807 1.00 0.00 H new ATOM 0 HG22 THR A 53 12.074 0.744 6.403 1.00 0.00 H new ATOM 0 HG23 THR A 53 12.622 -0.670 7.333 1.00 0.00 H new ATOM 792 N VAL A 54 10.060 0.812 7.622 1.00 0.00 N ATOM 793 CA VAL A 54 9.656 2.171 7.960 1.00 0.00 C ATOM 794 C VAL A 54 10.699 3.185 7.502 1.00 0.00 C ATOM 795 O VAL A 54 11.902 2.948 7.620 1.00 0.00 O ATOM 796 CB VAL A 54 9.433 2.330 9.475 1.00 0.00 C ATOM 797 CG1 VAL A 54 9.030 3.758 9.809 1.00 0.00 C ATOM 798 CG2 VAL A 54 8.383 1.343 9.965 1.00 0.00 C ATOM 0 H VAL A 54 10.683 0.376 8.302 1.00 0.00 H new ATOM 0 HA VAL A 54 8.717 2.360 7.440 1.00 0.00 H new ATOM 0 HB VAL A 54 10.370 2.113 9.987 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.877 3.851 10.884 1.00 0.00 H new ATOM 0 HG12 VAL A 54 9.819 4.442 9.494 1.00 0.00 H new ATOM 0 HG13 VAL A 54 8.105 4.006 9.288 1.00 0.00 H new ATOM 0 HG21 VAL A 54 8.238 1.469 11.038 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.441 1.527 9.447 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.717 0.326 9.761 1.00 0.00 H new ATOM 808 N ILE A 55 10.231 4.313 6.981 1.00 0.00 N ATOM 809 CA ILE A 55 11.123 5.364 6.507 1.00 0.00 C ATOM 810 C ILE A 55 10.805 6.698 7.173 1.00 0.00 C ATOM 811 O ILE A 55 9.650 7.121 7.218 1.00 0.00 O ATOM 812 CB ILE A 55 11.034 5.532 4.978 1.00 0.00 C ATOM 813 CG1 ILE A 55 11.441 4.235 4.276 1.00 0.00 C ATOM 814 CG2 ILE A 55 11.911 6.687 4.520 1.00 0.00 C ATOM 815 CD1 ILE A 55 12.917 3.924 4.389 1.00 0.00 C ATOM 0 H ILE A 55 9.238 4.523 6.876 1.00 0.00 H new ATOM 0 HA ILE A 55 12.136 5.061 6.773 1.00 0.00 H new ATOM 0 HB ILE A 55 10.002 5.758 4.712 1.00 0.00 H new ATOM 0 HG12 ILE A 55 10.870 3.408 4.699 1.00 0.00 H new ATOM 0 HG13 ILE A 55 11.172 4.302 3.222 1.00 0.00 H new ATOM 0 HG21 ILE A 55 11.837 6.793 3.438 1.00 0.00 H new ATOM 0 HG22 ILE A 55 11.578 7.608 4.998 1.00 0.00 H new ATOM 0 HG23 ILE A 55 12.947 6.489 4.795 1.00 0.00 H new ATOM 0 HD11 ILE A 55 13.133 2.991 3.868 1.00 0.00 H new ATOM 0 HD12 ILE A 55 13.495 4.732 3.940 1.00 0.00 H new ATOM 0 HD13 ILE A 55 13.188 3.824 5.440 1.00 0.00 H new ATOM 827 N ALA A 56 11.837 7.357 7.688 1.00 0.00 N ATOM 828 CA ALA A 56 11.668 8.645 8.349 1.00 0.00 C ATOM 829 C ALA A 56 10.784 9.574 7.523 1.00 0.00 C ATOM 830 O ALA A 56 9.623 9.804 7.861 1.00 0.00 O ATOM 831 CB ALA A 56 13.023 9.290 8.602 1.00 0.00 C ATOM 0 H ALA A 56 12.799 7.020 7.660 1.00 0.00 H new ATOM 0 HA ALA A 56 11.175 8.473 9.306 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.882 10.251 9.096 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.623 8.639 9.239 1.00 0.00 H new ATOM 0 HB3 ALA A 56 13.537 9.442 7.653 1.00 0.00 H new ATOM 837 N ARG A 57 11.342 10.105 6.439 1.00 0.00 N ATOM 838 CA ARG A 57 10.604 11.010 5.567 1.00 0.00 C ATOM 839 C ARG A 57 10.817 10.645 4.100 1.00 0.00 C ATOM 840 O ARG A 57 11.533 9.696 3.783 1.00 0.00 O ATOM 841 CB ARG A 57 11.039 12.456 5.811 1.00 0.00 C ATOM 842 CG ARG A 57 12.548 12.642 5.842 1.00 0.00 C ATOM 843 CD ARG A 57 13.095 12.981 4.464 1.00 0.00 C ATOM 844 NE ARG A 57 13.013 14.411 4.180 1.00 0.00 N ATOM 845 CZ ARG A 57 13.858 15.309 4.676 1.00 0.00 C ATOM 846 NH1 ARG A 57 14.843 14.925 5.476 1.00 0.00 N ATOM 847 NH2 ARG A 57 13.719 16.593 4.371 1.00 0.00 N ATOM 0 H ARG A 57 12.302 9.924 6.145 1.00 0.00 H new ATOM 0 HA ARG A 57 9.543 10.913 5.799 1.00 0.00 H new ATOM 0 HB2 ARG A 57 10.619 13.089 5.029 1.00 0.00 H new ATOM 0 HB3 ARG A 57 10.620 12.798 6.757 1.00 0.00 H new ATOM 0 HG2 ARG A 57 12.804 13.437 6.542 1.00 0.00 H new ATOM 0 HG3 ARG A 57 13.021 11.731 6.208 1.00 0.00 H new ATOM 0 HD2 ARG A 57 14.133 12.657 4.396 1.00 0.00 H new ATOM 0 HD3 ARG A 57 12.539 12.428 3.707 1.00 0.00 H new ATOM 0 HE ARG A 57 12.266 14.739 3.567 1.00 0.00 H new ATOM 0 HH11 ARG A 57 14.953 13.939 5.712 1.00 0.00 H new ATOM 0 HH12 ARG A 57 15.490 15.616 5.856 1.00 0.00 H new ATOM 0 HH21 ARG A 57 12.963 16.892 3.755 1.00 0.00 H new ATOM 0 HH22 ARG A 57 14.368 17.281 4.752 1.00 0.00 H new ATOM 861 N LYS A 58 10.189 11.405 3.210 1.00 0.00 N ATOM 862 CA LYS A 58 10.308 11.164 1.777 1.00 0.00 C ATOM 863 C LYS A 58 11.772 11.022 1.369 1.00 0.00 C ATOM 864 O LYS A 58 12.217 9.941 0.984 1.00 0.00 O ATOM 865 CB LYS A 58 9.657 12.304 0.990 1.00 0.00 C ATOM 866 CG LYS A 58 9.559 12.035 -0.501 1.00 0.00 C ATOM 867 CD LYS A 58 8.490 11.001 -0.813 1.00 0.00 C ATOM 868 CE LYS A 58 8.192 10.940 -2.303 1.00 0.00 C ATOM 869 NZ LYS A 58 7.587 12.207 -2.800 1.00 0.00 N ATOM 0 H LYS A 58 9.592 12.194 3.456 1.00 0.00 H new ATOM 0 HA LYS A 58 9.792 10.232 1.547 1.00 0.00 H new ATOM 0 HB2 LYS A 58 8.657 12.482 1.385 1.00 0.00 H new ATOM 0 HB3 LYS A 58 10.230 13.218 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 58 9.332 12.964 -1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 58 10.523 11.687 -0.873 1.00 0.00 H new ATOM 0 HD2 LYS A 58 8.818 10.021 -0.466 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.578 11.243 -0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 58 9.113 10.739 -2.850 1.00 0.00 H new ATOM 0 HE3 LYS A 58 7.514 10.110 -2.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 6.627 12.018 -3.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.540 12.897 -2.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 8.170 12.592 -3.570 1.00 0.00 H new ATOM 883 N SER A 59 12.515 12.121 1.458 1.00 0.00 N ATOM 884 CA SER A 59 13.928 12.119 1.096 1.00 0.00 C ATOM 885 C SER A 59 14.614 10.850 1.592 1.00 0.00 C ATOM 886 O SER A 59 15.408 10.240 0.876 1.00 0.00 O ATOM 887 CB SER A 59 14.626 13.350 1.677 1.00 0.00 C ATOM 888 OG SER A 59 15.736 13.729 0.882 1.00 0.00 O ATOM 0 H SER A 59 12.162 13.023 1.777 1.00 0.00 H new ATOM 0 HA SER A 59 14.000 12.148 0.009 1.00 0.00 H new ATOM 0 HB2 SER A 59 13.919 14.178 1.739 1.00 0.00 H new ATOM 0 HB3 SER A 59 14.958 13.138 2.693 1.00 0.00 H new ATOM 0 HG SER A 59 16.164 14.519 1.273 1.00 0.00 H new ATOM 894 N ASP A 60 14.301 10.457 2.822 1.00 0.00 N ATOM 895 CA ASP A 60 14.886 9.260 3.415 1.00 0.00 C ATOM 896 C ASP A 60 14.530 8.021 2.599 1.00 0.00 C ATOM 897 O ASP A 60 15.379 7.163 2.352 1.00 0.00 O ATOM 898 CB ASP A 60 14.404 9.092 4.857 1.00 0.00 C ATOM 899 CG ASP A 60 15.431 8.401 5.733 1.00 0.00 C ATOM 900 OD1 ASP A 60 15.682 7.197 5.515 1.00 0.00 O ATOM 901 OD2 ASP A 60 15.982 9.063 6.637 1.00 0.00 O ATOM 0 H ASP A 60 13.645 10.950 3.428 1.00 0.00 H new ATOM 0 HA ASP A 60 15.970 9.375 3.414 1.00 0.00 H new ATOM 0 HB2 ASP A 60 14.173 10.071 5.276 1.00 0.00 H new ATOM 0 HB3 ASP A 60 13.479 8.516 4.863 1.00 0.00 H new ATOM 906 N LEU A 61 13.271 7.933 2.185 1.00 0.00 N ATOM 907 CA LEU A 61 12.803 6.797 1.397 1.00 0.00 C ATOM 908 C LEU A 61 13.879 6.330 0.422 1.00 0.00 C ATOM 909 O LEU A 61 14.253 5.158 0.410 1.00 0.00 O ATOM 910 CB LEU A 61 11.533 7.172 0.632 1.00 0.00 C ATOM 911 CG LEU A 61 10.933 6.076 -0.250 1.00 0.00 C ATOM 912 CD1 LEU A 61 10.608 4.843 0.578 1.00 0.00 C ATOM 913 CD2 LEU A 61 9.688 6.586 -0.961 1.00 0.00 C ATOM 0 H LEU A 61 12.556 8.634 2.381 1.00 0.00 H new ATOM 0 HA LEU A 61 12.580 5.978 2.081 1.00 0.00 H new ATOM 0 HB2 LEU A 61 10.778 7.485 1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 61 11.752 8.036 0.005 1.00 0.00 H new ATOM 0 HG LEU A 61 11.670 5.799 -1.004 1.00 0.00 H new ATOM 0 HD11 LEU A 61 10.182 4.074 -0.066 1.00 0.00 H new ATOM 0 HD12 LEU A 61 11.520 4.465 1.041 1.00 0.00 H new ATOM 0 HD13 LEU A 61 9.889 5.105 1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 61 9.274 5.793 -1.584 1.00 0.00 H new ATOM 0 HD22 LEU A 61 8.947 6.891 -0.223 1.00 0.00 H new ATOM 0 HD23 LEU A 61 9.950 7.439 -1.586 1.00 0.00 H new ATOM 925 N GLY A 62 14.374 7.256 -0.393 1.00 0.00 N ATOM 926 CA GLY A 62 15.404 6.920 -1.359 1.00 0.00 C ATOM 927 C GLY A 62 16.527 6.105 -0.749 1.00 0.00 C ATOM 928 O GLY A 62 16.750 4.957 -1.133 1.00 0.00 O ATOM 0 H GLY A 62 14.080 8.233 -0.402 1.00 0.00 H new ATOM 0 HA2 GLY A 62 14.958 6.360 -2.181 1.00 0.00 H new ATOM 0 HA3 GLY A 62 15.813 7.837 -1.783 1.00 0.00 H new ATOM 932 N VAL A 63 17.238 6.700 0.203 1.00 0.00 N ATOM 933 CA VAL A 63 18.345 6.022 0.867 1.00 0.00 C ATOM 934 C VAL A 63 18.039 4.544 1.075 1.00 0.00 C ATOM 935 O VAL A 63 18.863 3.679 0.776 1.00 0.00 O ATOM 936 CB VAL A 63 18.662 6.667 2.230 1.00 0.00 C ATOM 937 CG1 VAL A 63 19.787 5.918 2.926 1.00 0.00 C ATOM 938 CG2 VAL A 63 19.016 8.136 2.055 1.00 0.00 C ATOM 0 H VAL A 63 17.067 7.650 0.532 1.00 0.00 H new ATOM 0 HA VAL A 63 19.213 6.122 0.216 1.00 0.00 H new ATOM 0 HB VAL A 63 17.773 6.604 2.858 1.00 0.00 H new ATOM 0 HG11 VAL A 63 19.997 6.388 3.887 1.00 0.00 H new ATOM 0 HG12 VAL A 63 19.490 4.882 3.086 1.00 0.00 H new ATOM 0 HG13 VAL A 63 20.682 5.947 2.305 1.00 0.00 H new ATOM 0 HG21 VAL A 63 19.237 8.575 3.028 1.00 0.00 H new ATOM 0 HG22 VAL A 63 19.890 8.225 1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 63 18.175 8.661 1.602 1.00 0.00 H new ATOM 948 N HIS A 64 16.847 4.259 1.590 1.00 0.00 N ATOM 949 CA HIS A 64 16.430 2.883 1.837 1.00 0.00 C ATOM 950 C HIS A 64 16.339 2.100 0.531 1.00 0.00 C ATOM 951 O HIS A 64 16.701 0.924 0.474 1.00 0.00 O ATOM 952 CB HIS A 64 15.080 2.858 2.556 1.00 0.00 C ATOM 953 CG HIS A 64 14.409 1.520 2.523 1.00 0.00 C ATOM 954 ND1 HIS A 64 14.772 0.475 3.345 1.00 0.00 N ATOM 955 CD2 HIS A 64 13.389 1.060 1.760 1.00 0.00 C ATOM 956 CE1 HIS A 64 14.007 -0.571 3.089 1.00 0.00 C ATOM 957 NE2 HIS A 64 13.158 -0.242 2.132 1.00 0.00 N ATOM 0 H HIS A 64 16.153 4.962 1.844 1.00 0.00 H new ATOM 0 HA HIS A 64 17.180 2.411 2.472 1.00 0.00 H new ATOM 0 HB2 HIS A 64 15.225 3.157 3.594 1.00 0.00 H new ATOM 0 HB3 HIS A 64 14.421 3.597 2.100 1.00 0.00 H new ATOM 0 HD2 HIS A 64 12.857 1.614 1.001 1.00 0.00 H new ATOM 0 HE1 HIS A 64 14.066 -1.532 3.579 1.00 0.00 H new ATOM 0 HE2 HIS A 64 12.447 -0.855 1.734 1.00 0.00 H new ATOM 965 N LEU A 65 15.852 2.758 -0.515 1.00 0.00 N ATOM 966 CA LEU A 65 15.712 2.123 -1.821 1.00 0.00 C ATOM 967 C LEU A 65 17.078 1.805 -2.420 1.00 0.00 C ATOM 968 O LEU A 65 17.285 0.730 -2.983 1.00 0.00 O ATOM 969 CB LEU A 65 14.924 3.029 -2.769 1.00 0.00 C ATOM 970 CG LEU A 65 13.402 2.983 -2.631 1.00 0.00 C ATOM 971 CD1 LEU A 65 12.763 4.144 -3.377 1.00 0.00 C ATOM 972 CD2 LEU A 65 12.861 1.655 -3.143 1.00 0.00 C ATOM 0 H LEU A 65 15.547 3.731 -0.484 1.00 0.00 H new ATOM 0 HA LEU A 65 15.168 1.188 -1.687 1.00 0.00 H new ATOM 0 HB2 LEU A 65 15.252 4.057 -2.613 1.00 0.00 H new ATOM 0 HB3 LEU A 65 15.184 2.763 -3.794 1.00 0.00 H new ATOM 0 HG LEU A 65 13.149 3.074 -1.575 1.00 0.00 H new ATOM 0 HD11 LEU A 65 11.680 4.095 -3.268 1.00 0.00 H new ATOM 0 HD12 LEU A 65 13.127 5.085 -2.965 1.00 0.00 H new ATOM 0 HD13 LEU A 65 13.024 4.085 -4.434 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.776 1.639 -3.037 1.00 0.00 H new ATOM 0 HD22 LEU A 65 13.125 1.535 -4.194 1.00 0.00 H new ATOM 0 HD23 LEU A 65 13.294 0.839 -2.565 1.00 0.00 H new ATOM 984 N ARG A 66 18.007 2.747 -2.295 1.00 0.00 N ATOM 985 CA ARG A 66 19.354 2.567 -2.824 1.00 0.00 C ATOM 986 C ARG A 66 20.168 1.634 -1.932 1.00 0.00 C ATOM 987 O ARG A 66 21.044 0.911 -2.407 1.00 0.00 O ATOM 988 CB ARG A 66 20.061 3.918 -2.947 1.00 0.00 C ATOM 989 CG ARG A 66 19.595 4.743 -4.135 1.00 0.00 C ATOM 990 CD ARG A 66 18.116 5.082 -4.033 1.00 0.00 C ATOM 991 NE ARG A 66 17.725 6.117 -4.985 1.00 0.00 N ATOM 992 CZ ARG A 66 16.593 6.087 -5.680 1.00 0.00 C ATOM 993 NH1 ARG A 66 15.746 5.078 -5.529 1.00 0.00 N ATOM 994 NH2 ARG A 66 16.307 7.066 -6.528 1.00 0.00 N ATOM 0 H ARG A 66 17.852 3.643 -1.832 1.00 0.00 H new ATOM 0 HA ARG A 66 19.272 2.116 -3.813 1.00 0.00 H new ATOM 0 HB2 ARG A 66 19.898 4.489 -2.033 1.00 0.00 H new ATOM 0 HB3 ARG A 66 21.135 3.750 -3.031 1.00 0.00 H new ATOM 0 HG2 ARG A 66 20.177 5.663 -4.191 1.00 0.00 H new ATOM 0 HG3 ARG A 66 19.780 4.192 -5.057 1.00 0.00 H new ATOM 0 HD2 ARG A 66 17.525 4.184 -4.211 1.00 0.00 H new ATOM 0 HD3 ARG A 66 17.890 5.417 -3.021 1.00 0.00 H new ATOM 0 HE ARG A 66 18.355 6.907 -5.124 1.00 0.00 H new ATOM 0 HH11 ARG A 66 15.963 4.323 -4.878 1.00 0.00 H new ATOM 0 HH12 ARG A 66 14.877 5.057 -6.063 1.00 0.00 H new ATOM 0 HH21 ARG A 66 16.957 7.843 -6.647 1.00 0.00 H new ATOM 0 HH22 ARG A 66 15.438 7.041 -7.061 1.00 0.00 H new ATOM 1008 N LYS A 67 19.873 1.655 -0.637 1.00 0.00 N ATOM 1009 CA LYS A 67 20.575 0.811 0.322 1.00 0.00 C ATOM 1010 C LYS A 67 20.143 -0.645 0.185 1.00 0.00 C ATOM 1011 O LYS A 67 20.870 -1.468 -0.371 1.00 0.00 O ATOM 1012 CB LYS A 67 20.315 1.299 1.749 1.00 0.00 C ATOM 1013 CG LYS A 67 21.134 2.519 2.134 1.00 0.00 C ATOM 1014 CD LYS A 67 22.583 2.155 2.406 1.00 0.00 C ATOM 1015 CE LYS A 67 22.806 1.813 3.871 1.00 0.00 C ATOM 1016 NZ LYS A 67 24.254 1.745 4.211 1.00 0.00 N ATOM 0 H LYS A 67 19.152 2.248 -0.227 1.00 0.00 H new ATOM 0 HA LYS A 67 21.642 0.876 0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 67 19.256 1.534 1.856 1.00 0.00 H new ATOM 0 HB3 LYS A 67 20.534 0.490 2.446 1.00 0.00 H new ATOM 0 HG2 LYS A 67 21.088 3.257 1.333 1.00 0.00 H new ATOM 0 HG3 LYS A 67 20.702 2.983 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 67 22.869 1.306 1.785 1.00 0.00 H new ATOM 0 HD3 LYS A 67 23.228 2.987 2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 67 22.321 2.562 4.497 1.00 0.00 H new ATOM 0 HE3 LYS A 67 22.335 0.856 4.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 24.363 1.510 5.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 24.712 1.012 3.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 24.699 2.665 4.020 1.00 0.00 H new ATOM 1030 N GLN A 68 18.955 -0.955 0.694 1.00 0.00 N ATOM 1031 CA GLN A 68 18.426 -2.313 0.626 1.00 0.00 C ATOM 1032 C GLN A 68 18.307 -2.779 -0.821 1.00 0.00 C ATOM 1033 O GLN A 68 18.774 -3.862 -1.175 1.00 0.00 O ATOM 1034 CB GLN A 68 17.061 -2.385 1.312 1.00 0.00 C ATOM 1035 CG GLN A 68 17.140 -2.730 2.791 1.00 0.00 C ATOM 1036 CD GLN A 68 15.937 -3.517 3.272 1.00 0.00 C ATOM 1037 OE1 GLN A 68 15.328 -3.182 4.288 1.00 0.00 O ATOM 1038 NE2 GLN A 68 15.588 -4.570 2.543 1.00 0.00 N ATOM 0 H GLN A 68 18.341 -0.285 1.158 1.00 0.00 H new ATOM 0 HA GLN A 68 19.121 -2.974 1.145 1.00 0.00 H new ATOM 0 HB2 GLN A 68 16.555 -1.426 1.198 1.00 0.00 H new ATOM 0 HB3 GLN A 68 16.448 -3.131 0.806 1.00 0.00 H new ATOM 0 HG2 GLN A 68 18.045 -3.308 2.978 1.00 0.00 H new ATOM 0 HG3 GLN A 68 17.223 -1.811 3.371 1.00 0.00 H new ATOM 0 HE21 GLN A 68 16.121 -4.811 1.708 1.00 0.00 H new ATOM 0 HE22 GLN A 68 14.786 -5.138 2.818 1.00 0.00 H new ATOM 1047 N HIS A 69 17.678 -1.955 -1.653 1.00 0.00 N ATOM 1048 CA HIS A 69 17.498 -2.284 -3.063 1.00 0.00 C ATOM 1049 C HIS A 69 18.488 -1.513 -3.931 1.00 0.00 C ATOM 1050 O HIS A 69 19.298 -0.736 -3.426 1.00 0.00 O ATOM 1051 CB HIS A 69 16.066 -1.973 -3.501 1.00 0.00 C ATOM 1052 CG HIS A 69 15.026 -2.467 -2.545 1.00 0.00 C ATOM 1053 ND1 HIS A 69 14.521 -3.750 -2.578 1.00 0.00 N ATOM 1054 CD2 HIS A 69 14.396 -1.843 -1.522 1.00 0.00 C ATOM 1055 CE1 HIS A 69 13.624 -3.893 -1.619 1.00 0.00 C ATOM 1056 NE2 HIS A 69 13.530 -2.751 -0.963 1.00 0.00 N ATOM 0 H HIS A 69 17.285 -1.056 -1.376 1.00 0.00 H new ATOM 0 HA HIS A 69 17.685 -3.350 -3.190 1.00 0.00 H new ATOM 0 HB2 HIS A 69 15.957 -0.895 -3.618 1.00 0.00 H new ATOM 0 HB3 HIS A 69 15.889 -2.419 -4.480 1.00 0.00 H new ATOM 0 HD2 HIS A 69 14.546 -0.822 -1.205 1.00 0.00 H new ATOM 0 HE1 HIS A 69 13.063 -4.791 -1.407 1.00 0.00 H new ATOM 0 HE2 HIS A 69 12.914 -2.572 -0.170 1.00 0.00 H new ATOM 1064 N SER A 70 18.416 -1.735 -5.240 1.00 0.00 N ATOM 1065 CA SER A 70 19.309 -1.065 -6.178 1.00 0.00 C ATOM 1066 C SER A 70 18.515 -0.304 -7.236 1.00 0.00 C ATOM 1067 O SER A 70 18.079 -0.880 -8.234 1.00 0.00 O ATOM 1068 CB SER A 70 20.233 -2.082 -6.851 1.00 0.00 C ATOM 1069 OG SER A 70 19.487 -3.074 -7.535 1.00 0.00 O ATOM 0 H SER A 70 17.749 -2.373 -5.674 1.00 0.00 H new ATOM 0 HA SER A 70 19.913 -0.351 -5.619 1.00 0.00 H new ATOM 0 HB2 SER A 70 20.893 -1.571 -7.552 1.00 0.00 H new ATOM 0 HB3 SER A 70 20.868 -2.553 -6.101 1.00 0.00 H new ATOM 0 HG SER A 70 18.732 -2.654 -7.998 1.00 0.00 H new ATOM 1075 N TYR A 71 18.329 0.991 -7.010 1.00 0.00 N ATOM 1076 CA TYR A 71 17.585 1.831 -7.941 1.00 0.00 C ATOM 1077 C TYR A 71 18.440 2.998 -8.424 1.00 0.00 C ATOM 1078 O TYR A 71 18.929 3.797 -7.625 1.00 0.00 O ATOM 1079 CB TYR A 71 16.311 2.358 -7.279 1.00 0.00 C ATOM 1080 CG TYR A 71 15.107 1.467 -7.489 1.00 0.00 C ATOM 1081 CD1 TYR A 71 14.702 1.104 -8.767 1.00 0.00 C ATOM 1082 CD2 TYR A 71 14.373 0.991 -6.409 1.00 0.00 C ATOM 1083 CE1 TYR A 71 13.603 0.291 -8.964 1.00 0.00 C ATOM 1084 CE2 TYR A 71 13.273 0.177 -6.597 1.00 0.00 C ATOM 1085 CZ TYR A 71 12.892 -0.170 -7.876 1.00 0.00 C ATOM 1086 OH TYR A 71 11.796 -0.980 -8.067 1.00 0.00 O ATOM 0 H TYR A 71 18.683 1.483 -6.190 1.00 0.00 H new ATOM 0 HA TYR A 71 17.313 1.222 -8.803 1.00 0.00 H new ATOM 0 HB2 TYR A 71 16.487 2.471 -6.209 1.00 0.00 H new ATOM 0 HB3 TYR A 71 16.091 3.351 -7.672 1.00 0.00 H new ATOM 0 HD1 TYR A 71 15.256 1.464 -9.621 1.00 0.00 H new ATOM 0 HD2 TYR A 71 14.668 1.262 -5.406 1.00 0.00 H new ATOM 0 HE1 TYR A 71 13.302 0.018 -9.965 1.00 0.00 H new ATOM 0 HE2 TYR A 71 12.714 -0.186 -5.747 1.00 0.00 H new ATOM 0 HH TYR A 71 11.554 -1.408 -7.219 1.00 0.00 H new