USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 445 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 18 HIS :FLIP no HD1:sc= -1.45 F(o=-0.96!,f=0.17) USER MOD Set 1.2: A 48 CYS SG : rot -40:sc= 0.962 USER MOD Set 1.3: A 51 CYS SG : rot -53:sc= 0.773 USER MOD Set 1.4: A 68 CYS SG : rot 47:sc= -0.117 USER MOD Set 2.1: A 31 CYS SG : rot 152:sc= -4.13! USER MOD Set 2.2: A 34 CYS SG : rot 164:sc= -2.52 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -0.846 K(o=-11,f=-14!) USER MOD Set 2.4: A 58 HIS : no HD1:sc= -1.99 X(o=-11,f=-11) USER MOD Set 2.5: A 59 CYS SG : rot -157:sc= -1.66 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 165:sc= -0.0076 (180deg=-0.126) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 161:sc= -0.0207 (180deg=-0.165) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 143:sc= -0.436 (180deg=-2.08!) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 52 LYS NZ :NH3+ -126:sc= -0.253 (180deg=-2.53!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc= -2.36 F(o=-5.3!,f=-2.4) USER MOD Single : A 60 GLN :FLIP amide:sc= -0.166! F(o=-1.2,f=-0.17!) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.867 4.923 7.102 1.00 0.00 N ATOM 193 CA LYS A 16 -5.296 4.637 7.112 1.00 0.00 C ATOM 194 C LYS A 16 -5.593 3.324 6.393 1.00 0.00 C ATOM 195 O LYS A 16 -6.131 3.303 5.286 1.00 0.00 O ATOM 196 CB LYS A 16 -6.070 5.779 6.450 1.00 0.00 C ATOM 197 CG LYS A 16 -6.498 6.866 7.420 1.00 0.00 C ATOM 198 CD LYS A 16 -7.582 6.375 8.366 1.00 0.00 C ATOM 199 CE LYS A 16 -8.967 6.539 7.760 1.00 0.00 C ATOM 200 NZ LYS A 16 -10.019 6.666 8.807 1.00 0.00 N ATOM 0 HA LYS A 16 -5.615 4.543 8.150 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.451 6.223 5.671 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.955 5.371 5.961 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.635 7.201 7.996 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.864 7.729 6.863 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.410 5.325 8.605 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.526 6.928 9.304 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.982 7.422 7.121 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.189 5.682 7.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.948 6.776 8.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.022 5.812 9.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.822 7.498 9.398 1.00 0.00 H new ATOM 214 N PRO A 17 -5.237 2.203 7.036 1.00 0.00 N ATOM 215 CA PRO A 17 -5.458 0.865 6.478 1.00 0.00 C ATOM 216 C PRO A 17 -6.935 0.490 6.438 1.00 0.00 C ATOM 217 O PRO A 17 -7.643 0.606 7.440 1.00 0.00 O ATOM 218 CB PRO A 17 -4.699 -0.051 7.441 1.00 0.00 C ATOM 219 CG PRO A 17 -4.665 0.697 8.728 1.00 0.00 C ATOM 220 CD PRO A 17 -4.592 2.153 8.359 1.00 0.00 C ATOM 0 HA PRO A 17 -5.119 0.794 5.444 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.203 -1.011 7.554 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.693 -0.260 7.078 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.554 0.489 9.324 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.804 0.403 9.328 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.114 2.778 9.084 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.561 2.506 8.317 1.00 0.00 H new ATOM 228 N HIS A 18 -7.396 0.040 5.276 1.00 0.00 N ATOM 229 CA HIS A 18 -8.790 -0.353 5.106 1.00 0.00 C ATOM 230 C HIS A 18 -9.206 -1.355 6.179 1.00 0.00 C ATOM 231 O HIS A 18 -8.431 -2.234 6.557 1.00 0.00 O ATOM 232 CB HIS A 18 -9.008 -0.956 3.718 1.00 0.00 C ATOM 233 CG HIS A 18 -8.806 0.023 2.602 1.00 0.00 C ATOM 234 ND1 HIS A 18 -7.732 0.257 1.813 1.00 0.00 N flip ATOM 235 CD2 HIS A 18 -9.782 0.906 2.190 1.00 0.00 C flip ATOM 236 CE1 HIS A 18 -8.075 1.265 0.946 1.00 0.00 C flip ATOM 237 NE2 HIS A 18 -9.317 1.638 1.194 1.00 0.00 N flip ATOM 0 H HIS A 18 -6.824 -0.062 4.437 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.408 0.540 5.207 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.324 -1.794 3.583 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.020 -1.357 3.660 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.772 0.986 2.615 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.433 1.684 0.185 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.830 2.368 0.700 1.00 0.00 H new ATOM 245 N LYS A 19 -10.434 -1.217 6.667 1.00 0.00 N ATOM 246 CA LYS A 19 -10.955 -2.109 7.696 1.00 0.00 C ATOM 247 C LYS A 19 -12.286 -2.718 7.267 1.00 0.00 C ATOM 248 O LYS A 19 -13.350 -2.165 7.544 1.00 0.00 O ATOM 249 CB LYS A 19 -11.129 -1.354 9.015 1.00 0.00 C ATOM 250 CG LYS A 19 -9.816 -1.013 9.699 1.00 0.00 C ATOM 251 CD LYS A 19 -9.179 -2.242 10.327 1.00 0.00 C ATOM 252 CE LYS A 19 -8.106 -1.861 11.334 1.00 0.00 C ATOM 253 NZ LYS A 19 -8.692 -1.302 12.584 1.00 0.00 N ATOM 0 H LYS A 19 -11.088 -0.495 6.366 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.236 -2.916 7.839 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.681 -0.433 8.827 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.736 -1.956 9.691 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.129 -0.577 8.974 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.990 -0.259 10.467 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.946 -2.839 10.820 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.742 -2.865 9.547 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.506 -2.739 11.575 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.434 -1.128 10.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.969 -1.292 13.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.023 -0.332 12.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.494 -1.892 12.885 1.00 0.00 H new ATOM 267 N PHE A 20 -12.219 -3.859 6.589 1.00 0.00 N ATOM 268 CA PHE A 20 -13.419 -4.542 6.122 1.00 0.00 C ATOM 269 C PHE A 20 -13.911 -5.548 7.159 1.00 0.00 C ATOM 270 O PHE A 20 -13.215 -5.847 8.130 1.00 0.00 O ATOM 271 CB PHE A 20 -13.143 -5.254 4.796 1.00 0.00 C ATOM 272 CG PHE A 20 -12.172 -4.523 3.914 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.614 -3.551 3.031 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.817 -4.808 3.968 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.723 -2.876 2.218 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.921 -4.136 3.158 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.375 -3.170 2.281 1.00 0.00 C ATOM 0 H PHE A 20 -11.346 -4.330 6.351 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.197 -3.793 5.970 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.754 -6.251 5.002 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.083 -5.383 4.259 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.667 -3.318 2.977 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.457 -5.564 4.651 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -12.080 -2.120 1.535 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.867 -4.366 3.211 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.677 -2.645 1.646 1.00 0.00 H new ATOM 287 N LYS A 21 -15.116 -6.066 6.947 1.00 0.00 N ATOM 288 CA LYS A 21 -15.703 -7.038 7.862 1.00 0.00 C ATOM 289 C LYS A 21 -16.572 -8.039 7.107 1.00 0.00 C ATOM 290 O LYS A 21 -17.212 -7.695 6.113 1.00 0.00 O ATOM 291 CB LYS A 21 -16.538 -6.326 8.929 1.00 0.00 C ATOM 292 CG LYS A 21 -17.332 -7.273 9.812 1.00 0.00 C ATOM 293 CD LYS A 21 -16.505 -7.765 10.988 1.00 0.00 C ATOM 294 CE LYS A 21 -16.483 -6.748 12.118 1.00 0.00 C ATOM 295 NZ LYS A 21 -15.383 -7.016 13.085 1.00 0.00 N ATOM 0 H LYS A 21 -15.706 -5.829 6.149 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.891 -7.580 8.347 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.877 -5.727 9.555 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.226 -5.636 8.440 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -18.224 -6.766 10.180 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -17.670 -8.125 9.222 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.914 -8.707 11.353 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.486 -7.966 10.658 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.366 -5.747 11.703 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -17.439 -6.766 12.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.402 -6.301 13.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.508 -7.961 13.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.469 -6.973 12.591 1.00 0.00 H new ATOM 309 N ASP A 22 -16.590 -9.278 7.585 1.00 0.00 N ATOM 310 CA ASP A 22 -17.382 -10.329 6.956 1.00 0.00 C ATOM 311 C ASP A 22 -18.864 -9.971 6.965 1.00 0.00 C ATOM 312 O ASP A 22 -19.532 -10.069 7.996 1.00 0.00 O ATOM 313 CB ASP A 22 -17.162 -11.662 7.675 1.00 0.00 C ATOM 314 CG ASP A 22 -17.665 -11.638 9.105 1.00 0.00 C ATOM 315 OD1 ASP A 22 -17.781 -10.533 9.675 1.00 0.00 O ATOM 316 OD2 ASP A 22 -17.943 -12.725 9.653 1.00 0.00 O ATOM 0 H ASP A 22 -16.065 -9.580 8.406 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.056 -10.425 5.920 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.671 -12.455 7.127 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -16.099 -11.903 7.671 1.00 0.00 H new ATOM 321 N HIS A 23 -19.374 -9.554 5.810 1.00 0.00 N ATOM 322 CA HIS A 23 -20.779 -9.180 5.685 1.00 0.00 C ATOM 323 C HIS A 23 -21.351 -9.657 4.354 1.00 0.00 C ATOM 324 O HIS A 23 -20.618 -9.841 3.382 1.00 0.00 O ATOM 325 CB HIS A 23 -20.938 -7.665 5.808 1.00 0.00 C ATOM 326 CG HIS A 23 -22.292 -7.241 6.287 1.00 0.00 C ATOM 327 ND1 HIS A 23 -23.176 -6.525 5.508 1.00 0.00 N ATOM 328 CD2 HIS A 23 -22.914 -7.440 7.473 1.00 0.00 C ATOM 329 CE1 HIS A 23 -24.281 -6.299 6.195 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.149 -6.844 7.390 1.00 0.00 N ATOM 0 H HIS A 23 -18.836 -9.467 4.948 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.331 -9.662 6.492 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.183 -7.283 6.495 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.746 -7.208 4.837 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.514 -7.969 8.325 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -25.146 -5.760 5.839 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -24.850 -6.826 8.131 1.00 0.00 H new ATOM 338 N PHE A 24 -22.664 -9.855 4.317 1.00 0.00 N ATOM 339 CA PHE A 24 -23.335 -10.313 3.105 1.00 0.00 C ATOM 340 C PHE A 24 -24.000 -9.147 2.379 1.00 0.00 C ATOM 341 O PHE A 24 -24.566 -8.251 3.007 1.00 0.00 O ATOM 342 CB PHE A 24 -24.378 -11.379 3.446 1.00 0.00 C ATOM 343 CG PHE A 24 -23.802 -12.758 3.587 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.208 -13.157 4.773 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.853 -13.656 2.533 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.676 -14.426 4.906 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.324 -14.927 2.660 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.734 -15.312 3.848 1.00 0.00 C ATOM 0 H PHE A 24 -23.285 -9.706 5.112 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.584 -10.748 2.445 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -24.875 -11.105 4.376 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.141 -11.391 2.668 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.160 -12.469 5.604 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -24.311 -13.360 1.601 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.215 -14.724 5.836 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -23.372 -15.618 1.831 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.319 -16.304 3.949 1.00 0.00 H new ATOM 358 N PHE A 25 -23.928 -9.166 1.052 1.00 0.00 N ATOM 359 CA PHE A 25 -24.522 -8.110 0.240 1.00 0.00 C ATOM 360 C PHE A 25 -25.836 -8.576 -0.380 1.00 0.00 C ATOM 361 O PHE A 25 -25.847 -9.391 -1.303 1.00 0.00 O ATOM 362 CB PHE A 25 -23.551 -7.678 -0.861 1.00 0.00 C ATOM 363 CG PHE A 25 -22.275 -7.084 -0.335 1.00 0.00 C ATOM 364 CD1 PHE A 25 -21.251 -7.900 0.119 1.00 0.00 C ATOM 365 CD2 PHE A 25 -22.100 -5.710 -0.294 1.00 0.00 C ATOM 366 CE1 PHE A 25 -20.076 -7.358 0.603 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.927 -5.162 0.188 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.914 -5.987 0.639 1.00 0.00 C ATOM 0 H PHE A 25 -23.465 -9.900 0.517 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.728 -7.259 0.889 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.312 -8.541 -1.483 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -24.044 -6.949 -1.504 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.373 -8.973 0.094 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -22.889 -5.060 -0.643 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -19.285 -8.005 0.953 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -20.802 -4.090 0.212 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.997 -5.560 1.019 1.00 0.00 H new ATOM 378 N LYS A 26 -26.944 -8.052 0.134 1.00 0.00 N ATOM 379 CA LYS A 26 -28.265 -8.411 -0.368 1.00 0.00 C ATOM 380 C LYS A 26 -28.346 -8.214 -1.878 1.00 0.00 C ATOM 381 O LYS A 26 -29.167 -8.835 -2.553 1.00 0.00 O ATOM 382 CB LYS A 26 -29.342 -7.573 0.325 1.00 0.00 C ATOM 383 CG LYS A 26 -29.628 -8.010 1.751 1.00 0.00 C ATOM 384 CD LYS A 26 -30.374 -9.333 1.790 1.00 0.00 C ATOM 385 CE LYS A 26 -30.588 -9.810 3.219 1.00 0.00 C ATOM 386 NZ LYS A 26 -31.267 -11.135 3.265 1.00 0.00 N ATOM 0 H LYS A 26 -26.953 -7.377 0.898 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.435 -9.465 -0.148 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -29.031 -6.528 0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -30.263 -7.629 -0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -28.690 -8.104 2.299 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -30.217 -7.244 2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -31.338 -9.223 1.294 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -29.813 -10.085 1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -29.626 -9.877 3.728 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -31.185 -9.077 3.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -31.395 -11.425 4.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -32.196 -11.065 2.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -30.685 -11.841 2.770 1.00 0.00 H new ATOM 400 N LYS A 27 -27.487 -7.347 -2.404 1.00 0.00 N ATOM 401 CA LYS A 27 -27.458 -7.069 -3.835 1.00 0.00 C ATOM 402 C LYS A 27 -26.068 -7.319 -4.410 1.00 0.00 C ATOM 403 O LYS A 27 -25.059 -7.259 -3.707 1.00 0.00 O ATOM 404 CB LYS A 27 -27.880 -5.623 -4.103 1.00 0.00 C ATOM 405 CG LYS A 27 -26.799 -4.605 -3.783 1.00 0.00 C ATOM 406 CD LYS A 27 -26.917 -4.094 -2.357 1.00 0.00 C ATOM 407 CE LYS A 27 -27.911 -2.947 -2.257 1.00 0.00 C ATOM 408 NZ LYS A 27 -27.695 -2.132 -1.029 1.00 0.00 N ATOM 0 H LYS A 27 -26.801 -6.824 -1.860 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.161 -7.743 -4.325 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -28.162 -5.524 -5.151 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.767 -5.397 -3.512 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -25.818 -5.057 -3.928 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -26.870 -3.768 -4.477 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -27.231 -4.907 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -25.940 -3.762 -2.006 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -27.820 -2.310 -3.137 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -28.926 -3.345 -2.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -28.392 -1.361 -0.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -27.807 -2.734 -0.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -26.735 -1.731 -1.043 1.00 0.00 H new ATOM 422 N PRO A 28 -26.011 -7.606 -5.719 1.00 0.00 N ATOM 423 CA PRO A 28 -24.749 -7.869 -6.418 1.00 0.00 C ATOM 424 C PRO A 28 -23.890 -6.616 -6.554 1.00 0.00 C ATOM 425 O PRO A 28 -24.135 -5.773 -7.417 1.00 0.00 O ATOM 426 CB PRO A 28 -25.202 -8.359 -7.795 1.00 0.00 C ATOM 427 CG PRO A 28 -26.552 -7.759 -7.986 1.00 0.00 C ATOM 428 CD PRO A 28 -27.174 -7.694 -6.618 1.00 0.00 C ATOM 0 HA PRO A 28 -24.126 -8.584 -5.880 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.512 -8.038 -8.576 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -25.244 -9.448 -7.834 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.478 -6.766 -8.429 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -27.156 -8.365 -8.661 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.828 -6.828 -6.515 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.778 -8.577 -6.409 1.00 0.00 H new ATOM 436 N LYS A 29 -22.882 -6.500 -5.697 1.00 0.00 N ATOM 437 CA LYS A 29 -21.984 -5.351 -5.722 1.00 0.00 C ATOM 438 C LYS A 29 -20.796 -5.610 -6.643 1.00 0.00 C ATOM 439 O LYS A 29 -20.596 -6.728 -7.117 1.00 0.00 O ATOM 440 CB LYS A 29 -21.489 -5.034 -4.310 1.00 0.00 C ATOM 441 CG LYS A 29 -22.441 -4.158 -3.514 1.00 0.00 C ATOM 442 CD LYS A 29 -22.088 -2.686 -3.646 1.00 0.00 C ATOM 443 CE LYS A 29 -22.907 -2.013 -4.736 1.00 0.00 C ATOM 444 NZ LYS A 29 -24.333 -1.850 -4.338 1.00 0.00 N ATOM 0 H LYS A 29 -22.666 -7.188 -4.976 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.539 -4.495 -6.106 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -21.332 -5.968 -3.771 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.521 -4.537 -4.376 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -23.462 -4.321 -3.860 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.411 -4.447 -2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -22.262 -2.182 -2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -21.026 -2.584 -3.871 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.479 -1.036 -4.961 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -22.850 -2.604 -5.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -24.779 -1.125 -4.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -24.833 -2.754 -4.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -24.384 -1.557 -3.341 1.00 0.00 H new ATOM 458 N PHE A 30 -20.008 -4.569 -6.891 1.00 0.00 N ATOM 459 CA PHE A 30 -18.838 -4.683 -7.755 1.00 0.00 C ATOM 460 C PHE A 30 -17.562 -4.344 -6.990 1.00 0.00 C ATOM 461 O PHE A 30 -17.531 -3.402 -6.198 1.00 0.00 O ATOM 462 CB PHE A 30 -18.981 -3.761 -8.967 1.00 0.00 C ATOM 463 CG PHE A 30 -19.914 -4.291 -10.018 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.280 -4.082 -9.920 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.424 -4.999 -11.104 1.00 0.00 C ATOM 466 CE1 PHE A 30 -22.140 -4.570 -10.885 1.00 0.00 C ATOM 467 CE2 PHE A 30 -20.280 -5.489 -12.073 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.640 -5.273 -11.963 1.00 0.00 C ATOM 0 H PHE A 30 -20.158 -3.637 -6.506 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.770 -5.715 -8.099 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.339 -2.787 -8.632 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.998 -3.603 -9.411 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.677 -3.531 -9.080 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -18.361 -5.170 -11.194 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -23.203 -4.402 -10.796 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.886 -6.040 -12.914 1.00 0.00 H new ATOM 0 HZ PHE A 30 -22.311 -5.653 -12.719 1.00 0.00 H new ATOM 478 N CYS A 31 -16.510 -5.119 -7.233 1.00 0.00 N ATOM 479 CA CYS A 31 -15.231 -4.903 -6.568 1.00 0.00 C ATOM 480 C CYS A 31 -14.552 -3.641 -7.092 1.00 0.00 C ATOM 481 O CYS A 31 -14.933 -3.104 -8.133 1.00 0.00 O ATOM 482 CB CYS A 31 -14.315 -6.111 -6.774 1.00 0.00 C ATOM 483 SG CYS A 31 -14.634 -7.490 -5.627 1.00 0.00 S ATOM 0 H CYS A 31 -16.519 -5.903 -7.886 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.421 -4.777 -5.502 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.429 -6.470 -7.797 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.279 -5.791 -6.662 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.295 -8.611 -6.191 1.00 0.00 H new ATOM 488 N ASP A 32 -13.544 -3.173 -6.364 1.00 0.00 N ATOM 489 CA ASP A 32 -12.810 -1.975 -6.755 1.00 0.00 C ATOM 490 C ASP A 32 -11.421 -2.333 -7.274 1.00 0.00 C ATOM 491 O ASP A 32 -10.789 -1.548 -7.982 1.00 0.00 O ATOM 492 CB ASP A 32 -12.693 -1.013 -5.572 1.00 0.00 C ATOM 493 CG ASP A 32 -12.375 0.404 -6.006 1.00 0.00 C ATOM 494 OD1 ASP A 32 -11.297 0.614 -6.601 1.00 0.00 O ATOM 495 OD2 ASP A 32 -13.204 1.303 -5.753 1.00 0.00 O ATOM 0 H ASP A 32 -13.217 -3.605 -5.500 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.363 -1.487 -7.557 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.628 -1.017 -5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.914 -1.366 -4.896 1.00 0.00 H new ATOM 500 N VAL A 33 -10.951 -3.524 -6.917 1.00 0.00 N ATOM 501 CA VAL A 33 -9.637 -3.987 -7.347 1.00 0.00 C ATOM 502 C VAL A 33 -9.743 -4.875 -8.582 1.00 0.00 C ATOM 503 O VAL A 33 -9.087 -4.630 -9.594 1.00 0.00 O ATOM 504 CB VAL A 33 -8.924 -4.768 -6.227 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.512 -5.143 -6.652 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.904 -3.956 -4.941 1.00 0.00 C ATOM 0 H VAL A 33 -11.461 -4.186 -6.331 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.053 -3.100 -7.591 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.478 -5.688 -6.041 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.024 -5.694 -5.848 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.554 -5.766 -7.545 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.944 -4.238 -6.868 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.397 -4.523 -4.161 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.375 -3.018 -5.111 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.927 -3.744 -4.629 1.00 0.00 H new ATOM 516 N CYS A 34 -10.575 -5.907 -8.492 1.00 0.00 N ATOM 517 CA CYS A 34 -10.769 -6.833 -9.601 1.00 0.00 C ATOM 518 C CYS A 34 -11.877 -6.344 -10.530 1.00 0.00 C ATOM 519 O CYS A 34 -11.833 -6.570 -11.739 1.00 0.00 O ATOM 520 CB CYS A 34 -11.109 -8.229 -9.075 1.00 0.00 C ATOM 521 SG CYS A 34 -12.839 -8.421 -8.539 1.00 0.00 S ATOM 0 H CYS A 34 -11.126 -6.123 -7.661 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.839 -6.882 -10.167 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.898 -8.961 -9.855 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.452 -8.459 -8.236 1.00 0.00 H new ATOM 0 HG CYS A 34 -13.124 -9.685 -8.436 1.00 0.00 H new ATOM 526 N ALA A 35 -12.870 -5.673 -9.955 1.00 0.00 N ATOM 527 CA ALA A 35 -13.988 -5.150 -10.731 1.00 0.00 C ATOM 528 C ALA A 35 -14.866 -6.280 -11.258 1.00 0.00 C ATOM 529 O ALA A 35 -15.277 -6.269 -12.418 1.00 0.00 O ATOM 530 CB ALA A 35 -13.478 -4.295 -11.881 1.00 0.00 C ATOM 0 H ALA A 35 -12.923 -5.479 -8.955 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.596 -4.529 -10.073 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.324 -3.911 -12.452 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.899 -3.461 -11.485 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.846 -4.900 -12.531 1.00 0.00 H new ATOM 536 N ARG A 36 -15.150 -7.253 -10.398 1.00 0.00 N ATOM 537 CA ARG A 36 -15.978 -8.391 -10.779 1.00 0.00 C ATOM 538 C ARG A 36 -17.169 -8.535 -9.836 1.00 0.00 C ATOM 539 O ARG A 36 -17.003 -8.634 -8.621 1.00 0.00 O ATOM 540 CB ARG A 36 -15.149 -9.677 -10.772 1.00 0.00 C ATOM 541 CG ARG A 36 -14.071 -9.712 -11.842 1.00 0.00 C ATOM 542 CD ARG A 36 -14.604 -10.268 -13.153 1.00 0.00 C ATOM 543 NE ARG A 36 -14.470 -11.720 -13.226 1.00 0.00 N ATOM 544 CZ ARG A 36 -15.152 -12.479 -14.076 1.00 0.00 C ATOM 545 NH1 ARG A 36 -16.013 -11.927 -14.920 1.00 0.00 N ATOM 546 NH2 ARG A 36 -14.975 -13.794 -14.083 1.00 0.00 N ATOM 0 H ARG A 36 -14.819 -7.276 -9.433 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.353 -8.215 -11.787 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.682 -9.793 -9.794 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.814 -10.529 -10.911 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.684 -8.706 -12.003 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.236 -10.323 -11.499 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -15.654 -9.995 -13.263 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.067 -9.812 -13.985 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.817 -12.176 -12.589 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -16.153 -10.917 -14.918 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.535 -12.513 -15.572 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.314 -14.223 -13.435 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.500 -14.376 -14.736 1.00 0.00 H new ATOM 560 N MET A 37 -18.370 -8.546 -10.406 1.00 0.00 N ATOM 561 CA MET A 37 -19.589 -8.680 -9.616 1.00 0.00 C ATOM 562 C MET A 37 -19.432 -9.762 -8.553 1.00 0.00 C ATOM 563 O MET A 37 -19.240 -10.935 -8.872 1.00 0.00 O ATOM 564 CB MET A 37 -20.776 -9.008 -10.523 1.00 0.00 C ATOM 565 CG MET A 37 -22.122 -8.642 -9.918 1.00 0.00 C ATOM 566 SD MET A 37 -23.476 -9.623 -10.593 1.00 0.00 S ATOM 567 CE MET A 37 -23.538 -9.005 -12.273 1.00 0.00 C ATOM 0 H MET A 37 -18.525 -8.464 -11.411 1.00 0.00 H new ATOM 0 HA MET A 37 -19.775 -7.729 -9.116 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.657 -8.480 -11.469 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.766 -10.074 -10.749 1.00 0.00 H new ATOM 0 HG2 MET A 37 -22.081 -8.782 -8.838 1.00 0.00 H new ATOM 0 HG3 MET A 37 -22.321 -7.585 -10.095 1.00 0.00 H new ATOM 0 HE1 MET A 37 -24.330 -9.517 -12.820 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.741 -7.934 -12.259 1.00 0.00 H new ATOM 0 HE3 MET A 37 -22.582 -9.187 -12.763 1.00 0.00 H new ATOM 577 N ILE A 38 -19.514 -9.359 -7.289 1.00 0.00 N ATOM 578 CA ILE A 38 -19.382 -10.296 -6.180 1.00 0.00 C ATOM 579 C ILE A 38 -20.672 -11.080 -5.966 1.00 0.00 C ATOM 580 O ILE A 38 -21.572 -10.634 -5.253 1.00 0.00 O ATOM 581 CB ILE A 38 -19.012 -9.571 -4.872 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.725 -8.765 -5.056 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.859 -10.572 -3.737 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.454 -7.792 -3.930 1.00 0.00 C ATOM 0 H ILE A 38 -19.671 -8.391 -7.008 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.580 -10.986 -6.443 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.816 -8.881 -4.616 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.884 -9.453 -5.141 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.782 -8.214 -5.995 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.598 -10.045 -2.820 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.798 -11.106 -3.594 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -18.071 -11.284 -3.983 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.526 -7.256 -4.128 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.276 -7.080 -3.859 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.364 -8.338 -2.991 1.00 0.00 H new ATOM 596 N VAL A 39 -20.755 -12.253 -6.586 1.00 0.00 N ATOM 597 CA VAL A 39 -21.934 -13.102 -6.461 1.00 0.00 C ATOM 598 C VAL A 39 -21.542 -14.555 -6.218 1.00 0.00 C ATOM 599 O VAL A 39 -22.234 -15.286 -5.509 1.00 0.00 O ATOM 600 CB VAL A 39 -22.817 -13.024 -7.721 1.00 0.00 C ATOM 601 CG1 VAL A 39 -22.032 -13.450 -8.951 1.00 0.00 C ATOM 602 CG2 VAL A 39 -24.063 -13.880 -7.551 1.00 0.00 C ATOM 0 H VAL A 39 -20.020 -12.637 -7.180 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.500 -12.734 -5.605 1.00 0.00 H new ATOM 0 HB VAL A 39 -23.130 -11.989 -7.860 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.672 -13.388 -9.831 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -21.173 -12.792 -9.081 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.687 -14.476 -8.825 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.676 -13.813 -8.450 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.772 -14.917 -7.386 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.635 -13.523 -6.695 1.00 0.00 H new ATOM 612 N LEU A 40 -20.426 -14.967 -6.811 1.00 0.00 N ATOM 613 CA LEU A 40 -19.940 -16.334 -6.658 1.00 0.00 C ATOM 614 C LEU A 40 -20.124 -16.821 -5.225 1.00 0.00 C ATOM 615 O LEU A 40 -20.776 -17.836 -4.982 1.00 0.00 O ATOM 616 CB LEU A 40 -18.464 -16.418 -7.052 1.00 0.00 C ATOM 617 CG LEU A 40 -18.126 -15.996 -8.482 1.00 0.00 C ATOM 618 CD1 LEU A 40 -16.628 -15.784 -8.636 1.00 0.00 C ATOM 619 CD2 LEU A 40 -18.624 -17.034 -9.477 1.00 0.00 C ATOM 0 H LEU A 40 -19.842 -14.375 -7.401 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.523 -16.977 -7.317 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.889 -15.796 -6.366 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.128 -17.445 -6.909 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.630 -15.052 -8.690 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -16.406 -15.484 -9.660 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.299 -15.004 -7.950 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.104 -16.712 -8.408 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -18.374 -16.717 -10.489 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -18.150 -17.993 -9.270 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -19.705 -17.137 -9.385 1.00 0.00 H new ATOM 631 N ASN A 41 -19.546 -16.089 -4.278 1.00 0.00 N ATOM 632 CA ASN A 41 -19.648 -16.446 -2.867 1.00 0.00 C ATOM 633 C ASN A 41 -20.973 -15.970 -2.280 1.00 0.00 C ATOM 634 O ASN A 41 -20.997 -15.229 -1.298 1.00 0.00 O ATOM 635 CB ASN A 41 -18.482 -15.842 -2.082 1.00 0.00 C ATOM 636 CG ASN A 41 -17.146 -16.442 -2.476 1.00 0.00 C ATOM 637 OD1 ASN A 41 -17.038 -17.646 -2.704 1.00 0.00 O ATOM 638 ND2 ASN A 41 -16.122 -15.601 -2.558 1.00 0.00 N ATOM 0 H ASN A 41 -19.002 -15.246 -4.462 1.00 0.00 H new ATOM 0 HA ASN A 41 -19.606 -17.532 -2.788 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -18.456 -14.765 -2.247 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -18.646 -15.997 -1.016 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -15.198 -15.946 -2.819 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -16.259 -14.610 -2.360 1.00 0.00 H new ATOM 645 N ASN A 42 -22.073 -16.401 -2.889 1.00 0.00 N ATOM 646 CA ASN A 42 -23.402 -16.019 -2.426 1.00 0.00 C ATOM 647 C ASN A 42 -23.439 -14.544 -2.037 1.00 0.00 C ATOM 648 O ASN A 42 -24.095 -14.162 -1.067 1.00 0.00 O ATOM 649 CB ASN A 42 -23.818 -16.883 -1.234 1.00 0.00 C ATOM 650 CG ASN A 42 -24.387 -18.222 -1.662 1.00 0.00 C ATOM 651 OD1 ASN A 42 -23.723 -19.253 -1.558 1.00 0.00 O ATOM 652 ND2 ASN A 42 -25.624 -18.212 -2.145 1.00 0.00 N ATOM 0 H ASN A 42 -22.070 -17.015 -3.704 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.104 -16.179 -3.244 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -22.955 -17.047 -0.589 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -24.561 -16.348 -0.642 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -26.060 -19.083 -2.448 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -26.138 -17.333 -2.213 1.00 0.00 H new ATOM 659 N LYS A 43 -22.732 -13.718 -2.801 1.00 0.00 N ATOM 660 CA LYS A 43 -22.685 -12.284 -2.539 1.00 0.00 C ATOM 661 C LYS A 43 -22.067 -12.001 -1.174 1.00 0.00 C ATOM 662 O LYS A 43 -22.619 -11.241 -0.377 1.00 0.00 O ATOM 663 CB LYS A 43 -24.092 -11.686 -2.609 1.00 0.00 C ATOM 664 CG LYS A 43 -24.661 -11.630 -4.016 1.00 0.00 C ATOM 665 CD LYS A 43 -26.088 -11.110 -4.020 1.00 0.00 C ATOM 666 CE LYS A 43 -27.087 -12.222 -3.737 1.00 0.00 C ATOM 667 NZ LYS A 43 -27.239 -12.473 -2.277 1.00 0.00 N ATOM 0 H LYS A 43 -22.183 -14.017 -3.607 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.062 -11.820 -3.303 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.759 -12.275 -1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -24.070 -10.678 -2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -24.037 -10.987 -4.637 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.634 -12.625 -4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.193 -10.326 -3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -26.309 -10.658 -4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -28.055 -11.958 -4.163 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.761 -13.137 -4.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -28.232 -12.698 -2.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -26.636 -13.273 -1.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -26.956 -11.624 -1.747 1.00 0.00 H new ATOM 681 N PHE A 44 -20.918 -12.615 -0.910 1.00 0.00 N ATOM 682 CA PHE A 44 -20.225 -12.428 0.359 1.00 0.00 C ATOM 683 C PHE A 44 -18.745 -12.134 0.132 1.00 0.00 C ATOM 684 O PHE A 44 -18.065 -12.848 -0.603 1.00 0.00 O ATOM 685 CB PHE A 44 -20.381 -13.671 1.238 1.00 0.00 C ATOM 686 CG PHE A 44 -19.424 -13.711 2.394 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.078 -13.972 2.188 1.00 0.00 C ATOM 688 CD2 PHE A 44 -19.868 -13.488 3.687 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.195 -14.011 3.250 1.00 0.00 C ATOM 690 CE2 PHE A 44 -18.990 -13.525 4.754 1.00 0.00 C ATOM 691 CZ PHE A 44 -17.651 -13.786 4.534 1.00 0.00 C ATOM 0 H PHE A 44 -20.447 -13.246 -1.558 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.673 -11.574 0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -21.401 -13.711 1.620 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -20.235 -14.560 0.625 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.716 -14.147 1.186 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.913 -13.283 3.864 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -16.149 -14.217 3.076 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.350 -13.350 5.757 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.962 -13.814 5.365 1.00 0.00 H new ATOM 701 N GLY A 45 -18.254 -11.075 0.770 1.00 0.00 N ATOM 702 CA GLY A 45 -16.858 -10.704 0.625 1.00 0.00 C ATOM 703 C GLY A 45 -16.347 -9.899 1.803 1.00 0.00 C ATOM 704 O GLY A 45 -16.266 -10.407 2.922 1.00 0.00 O ATOM 0 H GLY A 45 -18.797 -10.468 1.384 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.255 -11.606 0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -16.732 -10.124 -0.289 1.00 0.00 H new ATOM 708 N LEU A 46 -15.999 -8.642 1.552 1.00 0.00 N ATOM 709 CA LEU A 46 -15.491 -7.765 2.601 1.00 0.00 C ATOM 710 C LEU A 46 -15.934 -6.324 2.369 1.00 0.00 C ATOM 711 O LEU A 46 -15.643 -5.735 1.328 1.00 0.00 O ATOM 712 CB LEU A 46 -13.964 -7.838 2.659 1.00 0.00 C ATOM 713 CG LEU A 46 -13.372 -9.179 3.092 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.855 -9.151 2.990 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.806 -9.520 4.511 1.00 0.00 C ATOM 0 H LEU A 46 -16.059 -8.207 0.631 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.901 -8.103 3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.571 -7.592 1.673 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.609 -7.069 3.345 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.747 -9.953 2.422 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.451 -10.114 3.302 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.563 -8.953 1.959 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.461 -8.366 3.636 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.375 -10.478 4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.460 -8.744 5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.893 -9.583 4.554 1.00 0.00 H new ATOM 727 N ARG A 47 -16.638 -5.762 3.346 1.00 0.00 N ATOM 728 CA ARG A 47 -17.121 -4.390 3.248 1.00 0.00 C ATOM 729 C ARG A 47 -16.362 -3.477 4.207 1.00 0.00 C ATOM 730 O ARG A 47 -16.296 -3.738 5.408 1.00 0.00 O ATOM 731 CB ARG A 47 -18.620 -4.331 3.550 1.00 0.00 C ATOM 732 CG ARG A 47 -19.243 -2.972 3.278 1.00 0.00 C ATOM 733 CD ARG A 47 -20.727 -3.091 2.968 1.00 0.00 C ATOM 734 NE ARG A 47 -21.534 -3.179 4.182 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.134 -2.136 4.743 1.00 0.00 C ATOM 736 NH1 ARG A 47 -22.019 -0.931 4.201 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.852 -2.296 5.847 1.00 0.00 N ATOM 0 H ARG A 47 -16.887 -6.236 4.214 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.949 -4.043 2.229 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.133 -5.083 2.950 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.782 -4.593 4.596 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -19.102 -2.326 4.145 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -18.732 -2.498 2.440 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -21.045 -2.228 2.383 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -20.899 -3.974 2.353 1.00 0.00 H new ATOM 0 HE ARG A 47 -21.643 -4.092 4.623 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -21.469 -0.804 3.352 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -22.481 -0.131 4.634 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.944 -3.221 6.266 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -23.312 -1.494 6.277 1.00 0.00 H new ATOM 751 N CYS A 48 -15.790 -2.406 3.667 1.00 0.00 N ATOM 752 CA CYS A 48 -15.035 -1.454 4.473 1.00 0.00 C ATOM 753 C CYS A 48 -15.972 -0.559 5.279 1.00 0.00 C ATOM 754 O CYS A 48 -16.850 0.101 4.722 1.00 0.00 O ATOM 755 CB CYS A 48 -14.136 -0.597 3.579 1.00 0.00 C ATOM 756 SG CYS A 48 -12.711 0.138 4.444 1.00 0.00 S ATOM 0 H CYS A 48 -15.835 -2.176 2.674 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.413 -2.018 5.168 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.771 -1.210 2.755 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.733 0.203 3.141 1.00 0.00 H new ATOM 0 HG CYS A 48 -13.081 0.543 5.623 1.00 0.00 H new ATOM 761 N LYS A 49 -15.780 -0.541 6.593 1.00 0.00 N ATOM 762 CA LYS A 49 -16.606 0.273 7.477 1.00 0.00 C ATOM 763 C LYS A 49 -16.128 1.722 7.485 1.00 0.00 C ATOM 764 O LYS A 49 -16.476 2.494 8.377 1.00 0.00 O ATOM 765 CB LYS A 49 -16.579 -0.292 8.899 1.00 0.00 C ATOM 766 CG LYS A 49 -17.845 -0.012 9.689 1.00 0.00 C ATOM 767 CD LYS A 49 -17.591 -0.061 11.186 1.00 0.00 C ATOM 768 CE LYS A 49 -18.833 0.324 11.975 1.00 0.00 C ATOM 769 NZ LYS A 49 -18.550 0.438 13.433 1.00 0.00 N ATOM 0 H LYS A 49 -15.059 -1.082 7.070 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.629 0.248 7.103 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.422 -1.370 8.850 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -15.727 0.130 9.432 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -18.235 0.969 9.417 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -18.609 -0.743 9.425 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -17.275 -1.065 11.470 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -16.774 0.614 11.440 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -19.219 1.274 11.604 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -19.612 -0.421 11.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -19.421 0.702 13.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -18.206 -0.475 13.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -17.825 1.167 13.590 1.00 0.00 H new ATOM 783 N ASN A 50 -15.330 2.083 6.486 1.00 0.00 N ATOM 784 CA ASN A 50 -14.806 3.440 6.378 1.00 0.00 C ATOM 785 C ASN A 50 -15.193 4.069 5.043 1.00 0.00 C ATOM 786 O ASN A 50 -15.849 5.110 5.002 1.00 0.00 O ATOM 787 CB ASN A 50 -13.284 3.434 6.529 1.00 0.00 C ATOM 788 CG ASN A 50 -12.843 3.049 7.929 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.436 3.478 8.918 1.00 0.00 O ATOM 790 ND2 ASN A 50 -11.796 2.237 8.016 1.00 0.00 N ATOM 0 H ASN A 50 -15.032 1.455 5.740 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.242 4.036 7.180 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.853 2.737 5.811 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -12.894 4.423 6.287 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.452 1.944 8.931 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.335 1.906 7.168 1.00 0.00 H new ATOM 797 N CYS A 51 -14.785 3.428 3.953 1.00 0.00 N ATOM 798 CA CYS A 51 -15.088 3.923 2.616 1.00 0.00 C ATOM 799 C CYS A 51 -16.255 3.155 2.004 1.00 0.00 C ATOM 800 O CYS A 51 -16.829 3.572 0.997 1.00 0.00 O ATOM 801 CB CYS A 51 -13.857 3.806 1.715 1.00 0.00 C ATOM 802 SG CYS A 51 -13.233 2.105 1.526 1.00 0.00 S ATOM 0 H CYS A 51 -14.243 2.564 3.970 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.370 4.973 2.699 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.102 4.203 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.062 4.430 2.122 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.048 1.578 2.700 1.00 0.00 H new ATOM 807 N LYS A 52 -16.603 2.029 2.618 1.00 0.00 N ATOM 808 CA LYS A 52 -17.702 1.201 2.136 1.00 0.00 C ATOM 809 C LYS A 52 -17.391 0.634 0.755 1.00 0.00 C ATOM 810 O LYS A 52 -18.177 0.785 -0.182 1.00 0.00 O ATOM 811 CB LYS A 52 -18.997 2.016 2.085 1.00 0.00 C ATOM 812 CG LYS A 52 -19.439 2.541 3.440 1.00 0.00 C ATOM 813 CD LYS A 52 -19.850 1.411 4.369 1.00 0.00 C ATOM 814 CE LYS A 52 -20.866 1.878 5.400 1.00 0.00 C ATOM 815 NZ LYS A 52 -21.135 0.833 6.426 1.00 0.00 N ATOM 0 H LYS A 52 -16.139 1.669 3.452 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.830 0.370 2.830 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -18.860 2.857 1.406 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.791 1.396 1.669 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -18.627 3.109 3.894 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -20.275 3.228 3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -20.273 0.594 3.785 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -18.969 1.018 4.877 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -20.499 2.781 5.889 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -21.797 2.143 4.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -22.158 0.653 6.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -20.642 -0.045 6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -20.793 1.160 7.352 1.00 0.00 H new ATOM 829 N THR A 53 -16.241 -0.021 0.634 1.00 0.00 N ATOM 830 CA THR A 53 -15.826 -0.611 -0.633 1.00 0.00 C ATOM 831 C THR A 53 -15.958 -2.129 -0.601 1.00 0.00 C ATOM 832 O THR A 53 -15.613 -2.771 0.390 1.00 0.00 O ATOM 833 CB THR A 53 -14.371 -0.240 -0.976 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.137 -0.421 -2.377 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.394 -1.092 -0.179 1.00 0.00 C ATOM 0 H THR A 53 -15.580 -0.157 1.399 1.00 0.00 H new ATOM 0 HA THR A 53 -16.486 -0.208 -1.401 1.00 0.00 H new ATOM 0 HB THR A 53 -14.214 0.806 -0.714 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.210 -0.181 -2.588 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.373 -0.813 -0.438 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.556 -0.930 0.887 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.553 -2.144 -0.415 1.00 0.00 H new ATOM 843 N ASN A 54 -16.460 -2.698 -1.693 1.00 0.00 N ATOM 844 CA ASN A 54 -16.637 -4.142 -1.790 1.00 0.00 C ATOM 845 C ASN A 54 -15.414 -4.799 -2.423 1.00 0.00 C ATOM 846 O ASN A 54 -14.909 -4.337 -3.446 1.00 0.00 O ATOM 847 CB ASN A 54 -17.887 -4.470 -2.609 1.00 0.00 C ATOM 848 CG ASN A 54 -18.951 -3.396 -2.494 1.00 0.00 C ATOM 849 OD1 ASN A 54 -18.818 -2.342 -3.291 1.00 0.00 O flip ATOM 850 ND2 ASN A 54 -19.883 -3.512 -1.697 1.00 0.00 N flip ATOM 0 H ASN A 54 -16.751 -2.181 -2.523 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.758 -4.536 -0.781 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.610 -4.593 -3.656 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.298 -5.422 -2.274 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -19.946 -4.339 -1.103 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.591 -2.781 -1.631 1.00 0.00 H new ATOM 857 N ILE A 55 -14.944 -5.879 -1.807 1.00 0.00 N ATOM 858 CA ILE A 55 -13.782 -6.600 -2.311 1.00 0.00 C ATOM 859 C ILE A 55 -13.801 -8.057 -1.861 1.00 0.00 C ATOM 860 O ILE A 55 -14.175 -8.363 -0.728 1.00 0.00 O ATOM 861 CB ILE A 55 -12.468 -5.947 -1.844 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.388 -5.947 -0.316 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.359 -4.529 -2.385 1.00 0.00 C ATOM 864 CD1 ILE A 55 -11.015 -5.604 0.217 1.00 0.00 C ATOM 0 H ILE A 55 -15.350 -6.273 -0.959 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.832 -6.558 -3.399 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.632 -6.529 -2.233 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.111 -5.232 0.078 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.678 -6.930 0.055 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.425 -4.081 -2.046 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.376 -4.553 -3.475 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.198 -3.936 -2.022 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.033 -5.623 1.307 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.291 -6.333 -0.147 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.731 -4.609 -0.124 1.00 0.00 H new ATOM 876 N HIS A 56 -13.394 -8.952 -2.755 1.00 0.00 N ATOM 877 CA HIS A 56 -13.362 -10.378 -2.448 1.00 0.00 C ATOM 878 C HIS A 56 -12.333 -10.677 -1.362 1.00 0.00 C ATOM 879 O HIS A 56 -11.467 -9.853 -1.071 1.00 0.00 O ATOM 880 CB HIS A 56 -13.040 -11.184 -3.707 1.00 0.00 C ATOM 881 CG HIS A 56 -14.195 -11.302 -4.654 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.173 -10.792 -5.934 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.410 -11.878 -4.500 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.325 -11.048 -6.528 1.00 0.00 C ATOM 885 NE2 HIS A 56 -16.094 -11.706 -5.679 1.00 0.00 N ATOM 0 H HIS A 56 -13.082 -8.716 -3.697 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.346 -10.668 -2.081 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.203 -10.715 -4.224 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.716 -12.183 -3.416 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.389 -10.294 -6.357 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.774 -12.379 -3.615 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.592 -10.767 -7.536 1.00 0.00 H new ATOM 893 N GLU A 57 -12.436 -11.861 -0.766 1.00 0.00 N ATOM 894 CA GLU A 57 -11.515 -12.267 0.289 1.00 0.00 C ATOM 895 C GLU A 57 -10.070 -12.211 -0.198 1.00 0.00 C ATOM 896 O GLU A 57 -9.132 -12.263 0.598 1.00 0.00 O ATOM 897 CB GLU A 57 -11.847 -13.681 0.771 1.00 0.00 C ATOM 898 CG GLU A 57 -11.145 -14.064 2.063 1.00 0.00 C ATOM 899 CD GLU A 57 -10.866 -15.552 2.155 1.00 0.00 C ATOM 900 OE1 GLU A 57 -11.728 -16.345 1.721 1.00 0.00 O ATOM 901 OE2 GLU A 57 -9.787 -15.923 2.662 1.00 0.00 O ATOM 0 H GLU A 57 -13.147 -12.555 -0.996 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.627 -11.571 1.121 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.924 -13.763 0.915 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.574 -14.394 -0.006 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.206 -13.516 2.138 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.760 -13.760 2.910 1.00 0.00 H new ATOM 908 N HIS A 58 -9.898 -12.104 -1.512 1.00 0.00 N ATOM 909 CA HIS A 58 -8.568 -12.040 -2.107 1.00 0.00 C ATOM 910 C HIS A 58 -8.267 -10.633 -2.615 1.00 0.00 C ATOM 911 O HIS A 58 -7.106 -10.237 -2.725 1.00 0.00 O ATOM 912 CB HIS A 58 -8.451 -13.045 -3.253 1.00 0.00 C ATOM 913 CG HIS A 58 -9.648 -13.070 -4.152 1.00 0.00 C ATOM 914 ND1 HIS A 58 -9.888 -12.112 -5.114 1.00 0.00 N ATOM 915 CD2 HIS A 58 -10.676 -13.948 -4.233 1.00 0.00 C ATOM 916 CE1 HIS A 58 -11.013 -12.398 -5.746 1.00 0.00 C ATOM 917 NE2 HIS A 58 -11.510 -13.507 -5.230 1.00 0.00 N ATOM 0 H HIS A 58 -10.663 -12.060 -2.185 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.839 -12.292 -1.337 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.567 -12.807 -3.845 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.298 -14.041 -2.838 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -10.814 -14.831 -3.626 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.451 -11.822 -6.548 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -12.374 -13.962 -5.525 1.00 0.00 H new ATOM 925 N CYS A 59 -9.319 -9.882 -2.923 1.00 0.00 N ATOM 926 CA CYS A 59 -9.168 -8.520 -3.420 1.00 0.00 C ATOM 927 C CYS A 59 -8.774 -7.570 -2.293 1.00 0.00 C ATOM 928 O CYS A 59 -8.685 -6.359 -2.491 1.00 0.00 O ATOM 929 CB CYS A 59 -10.469 -8.045 -4.070 1.00 0.00 C ATOM 930 SG CYS A 59 -10.902 -8.933 -5.601 1.00 0.00 S ATOM 0 H CYS A 59 -10.286 -10.194 -2.837 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.374 -8.519 -4.167 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.283 -8.159 -3.354 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.385 -6.981 -4.291 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.688 -8.192 -6.325 1.00 0.00 H new ATOM 935 N GLN A 60 -8.538 -8.130 -1.110 1.00 0.00 N ATOM 936 CA GLN A 60 -8.154 -7.332 0.049 1.00 0.00 C ATOM 937 C GLN A 60 -6.636 -7.270 0.187 1.00 0.00 C ATOM 938 O GLN A 60 -6.076 -6.227 0.527 1.00 0.00 O ATOM 939 CB GLN A 60 -8.770 -7.914 1.322 1.00 0.00 C ATOM 940 CG GLN A 60 -7.996 -9.093 1.889 1.00 0.00 C ATOM 941 CD GLN A 60 -8.546 -9.566 3.220 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.989 -10.817 3.267 1.00 0.00 O flip ATOM 943 NE2 GLN A 60 -8.572 -8.815 4.196 1.00 0.00 N flip ATOM 0 H GLN A 60 -8.606 -9.132 -0.929 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.530 -6.319 -0.097 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.828 -7.131 2.078 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.792 -8.229 1.110 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.022 -9.917 1.176 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.950 -8.811 2.012 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.221 -7.861 4.115 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -8.945 -9.147 5.085 1.00 0.00 H new ATOM 952 N SER A 61 -5.976 -8.393 -0.078 1.00 0.00 N ATOM 953 CA SER A 61 -4.523 -8.466 0.022 1.00 0.00 C ATOM 954 C SER A 61 -3.867 -7.328 -0.754 1.00 0.00 C ATOM 955 O SER A 61 -2.824 -6.810 -0.354 1.00 0.00 O ATOM 956 CB SER A 61 -4.022 -9.813 -0.505 1.00 0.00 C ATOM 957 OG SER A 61 -3.978 -10.780 0.530 1.00 0.00 O ATOM 0 H SER A 61 -6.424 -9.264 -0.363 1.00 0.00 H new ATOM 0 HA SER A 61 -4.250 -8.370 1.073 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.676 -10.161 -1.304 1.00 0.00 H new ATOM 0 HB3 SER A 61 -3.028 -9.692 -0.936 1.00 0.00 H new ATOM 0 HG SER A 61 -3.657 -11.632 0.168 1.00 0.00 H new ATOM 963 N TYR A 62 -4.485 -6.945 -1.866 1.00 0.00 N ATOM 964 CA TYR A 62 -3.961 -5.870 -2.700 1.00 0.00 C ATOM 965 C TYR A 62 -4.170 -4.513 -2.035 1.00 0.00 C ATOM 966 O TYR A 62 -3.379 -3.588 -2.223 1.00 0.00 O ATOM 967 CB TYR A 62 -4.635 -5.887 -4.073 1.00 0.00 C ATOM 968 CG TYR A 62 -4.882 -7.279 -4.609 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.833 -8.175 -4.780 1.00 0.00 C ATOM 970 CD2 TYR A 62 -6.163 -7.699 -4.945 1.00 0.00 C ATOM 971 CE1 TYR A 62 -4.054 -9.447 -5.271 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.393 -8.970 -5.435 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.335 -9.840 -5.597 1.00 0.00 C ATOM 974 OH TYR A 62 -5.559 -11.107 -6.084 1.00 0.00 O ATOM 0 H TYR A 62 -5.349 -7.363 -2.211 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.890 -6.031 -2.826 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.586 -5.358 -4.008 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -4.013 -5.339 -4.781 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.828 -7.871 -4.525 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.994 -7.020 -4.821 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.228 -10.130 -5.399 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.395 -9.281 -5.690 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.515 -11.224 -6.263 1.00 0.00 H new ATOM 984 N VAL A 63 -5.241 -4.402 -1.256 1.00 0.00 N ATOM 985 CA VAL A 63 -5.555 -3.159 -0.560 1.00 0.00 C ATOM 986 C VAL A 63 -5.470 -3.339 0.951 1.00 0.00 C ATOM 987 O VAL A 63 -6.201 -2.697 1.704 1.00 0.00 O ATOM 988 CB VAL A 63 -6.961 -2.650 -0.928 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.134 -2.600 -2.438 1.00 0.00 C ATOM 990 CG2 VAL A 63 -8.028 -3.527 -0.290 1.00 0.00 C ATOM 0 H VAL A 63 -5.906 -5.157 -1.091 1.00 0.00 H new ATOM 0 HA VAL A 63 -4.816 -2.423 -0.877 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.074 -1.638 -0.540 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.134 -2.238 -2.678 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.392 -1.927 -2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.001 -3.599 -2.853 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.016 -3.153 -0.560 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.918 -4.551 -0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.916 -3.506 0.794 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.571 -4.216 1.388 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.391 -4.480 2.811 1.00 0.00 C ATOM 1002 C GLU A 64 -3.602 -3.357 3.477 1.00 0.00 C ATOM 1003 O GLU A 64 -3.869 -2.989 4.620 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.673 -5.815 3.017 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.616 -6.987 3.229 1.00 0.00 C ATOM 1006 CD GLU A 64 -5.578 -6.762 4.379 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -5.180 -6.106 5.364 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -6.727 -7.243 4.295 1.00 0.00 O ATOM 0 H GLU A 64 -3.957 -4.755 0.778 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.377 -4.531 3.273 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.045 -6.018 2.150 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -3.010 -5.732 3.878 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.183 -7.162 2.315 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -4.033 -7.888 3.419 1.00 0.00 H new ATOM 1015 N MET A 65 -2.627 -2.816 2.753 1.00 0.00 N ATOM 1016 CA MET A 65 -1.799 -1.734 3.273 1.00 0.00 C ATOM 1017 C MET A 65 -1.992 -0.461 2.456 1.00 0.00 C ATOM 1018 O MET A 65 -1.077 0.353 2.334 1.00 0.00 O ATOM 1019 CB MET A 65 -0.324 -2.142 3.262 1.00 0.00 C ATOM 1020 CG MET A 65 0.515 -1.414 4.299 1.00 0.00 C ATOM 1021 SD MET A 65 0.212 -2.004 5.976 1.00 0.00 S ATOM 1022 CE MET A 65 1.352 -3.383 6.061 1.00 0.00 C ATOM 0 H MET A 65 -2.391 -3.109 1.805 1.00 0.00 H new ATOM 0 HA MET A 65 -2.107 -1.536 4.300 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.251 -3.216 3.436 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.090 -1.951 2.272 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.571 -1.539 4.059 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.301 -0.346 4.249 1.00 0.00 H new ATOM 0 HE1 MET A 65 1.282 -3.853 7.042 1.00 0.00 H new ATOM 0 HE2 MET A 65 1.100 -4.112 5.291 1.00 0.00 H new ATOM 0 HE3 MET A 65 2.369 -3.025 5.902 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.188 -0.296 1.900 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.499 0.879 1.094 1.00 0.00 C ATOM 1034 C GLN A 66 -4.243 1.924 1.919 1.00 0.00 C ATOM 1035 O GLN A 66 -4.973 1.587 2.852 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.337 0.482 -0.123 1.00 0.00 C ATOM 1037 CG GLN A 66 -4.346 1.529 -1.224 1.00 0.00 C ATOM 1038 CD GLN A 66 -3.201 1.357 -2.202 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -2.050 1.663 -1.889 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -3.511 0.865 -3.396 1.00 0.00 N ATOM 0 H GLN A 66 -3.957 -0.960 1.993 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.559 1.313 0.753 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.954 -0.455 -0.527 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.362 0.295 0.198 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.291 1.475 -1.764 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.291 2.522 -0.777 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -4.478 0.625 -3.613 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.782 0.727 -4.096 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.054 3.192 1.570 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.706 4.286 2.280 1.00 0.00 C ATOM 1051 C ARG A 67 -6.194 4.338 1.948 1.00 0.00 C ATOM 1052 O ARG A 67 -6.580 4.380 0.780 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.046 5.619 1.922 1.00 0.00 C ATOM 1054 CG ARG A 67 -4.247 6.029 0.473 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.441 7.271 0.128 1.00 0.00 C ATOM 1056 NE ARG A 67 -3.903 8.445 0.864 1.00 0.00 N ATOM 1057 CZ ARG A 67 -3.154 9.522 1.076 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -1.914 9.573 0.610 1.00 0.00 N ATOM 1059 NH2 ARG A 67 -3.646 10.550 1.754 1.00 0.00 N ATOM 0 H ARG A 67 -3.454 3.487 0.800 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.596 4.109 3.350 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.447 6.399 2.570 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.978 5.552 2.127 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.952 5.209 -0.182 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.305 6.218 0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.389 7.094 0.351 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.512 7.463 -0.943 1.00 0.00 H new ATOM 0 HE ARG A 67 -4.853 8.438 1.236 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.533 8.784 0.087 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.341 10.401 0.774 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -4.600 10.514 2.113 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -3.070 11.376 1.916 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.026 4.334 2.985 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.472 4.379 2.805 1.00 0.00 C ATOM 1075 C CYS A 68 -8.941 5.805 2.528 1.00 0.00 C ATOM 1076 O CYS A 68 -8.407 6.764 3.084 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.179 3.831 4.047 1.00 0.00 C ATOM 1078 SG CYS A 68 -10.983 3.658 3.860 1.00 0.00 S ATOM 0 H CYS A 68 -6.723 4.300 3.958 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.726 3.758 1.946 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.755 2.858 4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.973 4.491 4.890 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.248 3.082 2.725 1.00 0.00 H new