USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 460 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 Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= -1.52 (180deg=-2.24) USER MOD Single : A 33 LYS NZ :NH3+ -144:sc= -3.4! (180deg=-6.12!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -168:sc= -0.0431 (180deg=-0.249) USER MOD Single : A 43 LYS NZ :NH3+ 141:sc= -3.42! (180deg=-6.18!) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN :FLIP amide:sc= -0.755 F(o=-3.5!,f=-0.75) USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 ASN :FLIP amide:sc= -1.06 F(o=-5!,f=-1.1) USER MOD Single : A 60 CYS SG : rot 13:sc= -2.8! USER MOD Single : A 69 GLN : amide:sc= -0.139 X(o=-0.14,f=-0.14) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 71 GLN : amide:sc= -2.54! C(o=-2.5!,f=-6.9!) USER MOD Single : B 5 GLN :FLIP amide:sc= -3.41! C(o=-7.1!,f=-3.4!) USER MOD Single : B 6 THR OG1 : rot -67:sc= 0.212 USER MOD ----------------------------------------------------------------- ATOM 179 N GLU A 19 -10.530 -6.513 2.609 1.00 0.00 N ATOM 180 CA GLU A 19 -9.892 -7.777 2.277 1.00 0.00 C ATOM 181 C GLU A 19 -8.385 -7.603 2.115 1.00 0.00 C ATOM 182 O GLU A 19 -7.922 -6.590 1.591 1.00 0.00 O ATOM 183 CB GLU A 19 -10.497 -8.338 0.993 1.00 0.00 C ATOM 184 CG GLU A 19 -10.039 -9.750 0.666 1.00 0.00 C ATOM 185 CD GLU A 19 -10.642 -10.275 -0.622 1.00 0.00 C ATOM 186 OE1 GLU A 19 -10.412 -9.655 -1.682 1.00 0.00 O ATOM 187 OE2 GLU A 19 -11.344 -11.307 -0.572 1.00 0.00 O ATOM 0 HA GLU A 19 -10.066 -8.477 3.094 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -11.583 -8.329 1.080 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -10.238 -7.681 0.163 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.952 -9.766 0.587 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.309 -10.415 1.487 1.00 0.00 H new ATOM 194 N GLU A 20 -7.628 -8.595 2.569 1.00 0.00 N ATOM 195 CA GLU A 20 -6.172 -8.558 2.477 1.00 0.00 C ATOM 196 C GLU A 20 -5.700 -8.822 1.048 1.00 0.00 C ATOM 197 O GLU A 20 -5.186 -9.899 0.746 1.00 0.00 O ATOM 198 CB GLU A 20 -5.553 -9.585 3.427 1.00 0.00 C ATOM 199 CG GLU A 20 -5.900 -9.351 4.887 1.00 0.00 C ATOM 200 CD GLU A 20 -5.277 -10.385 5.807 1.00 0.00 C ATOM 201 OE1 GLU A 20 -4.033 -10.490 5.827 1.00 0.00 O ATOM 202 OE2 GLU A 20 -6.036 -11.089 6.506 1.00 0.00 O ATOM 0 H GLU A 20 -8.000 -9.438 3.006 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.845 -7.559 2.766 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.887 -10.582 3.138 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.469 -9.566 3.312 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.563 -8.357 5.182 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.983 -9.369 5.007 1.00 0.00 H new ATOM 209 N TYR A 21 -5.873 -7.835 0.173 1.00 0.00 N ATOM 210 CA TYR A 21 -5.457 -7.972 -1.220 1.00 0.00 C ATOM 211 C TYR A 21 -3.956 -8.222 -1.319 1.00 0.00 C ATOM 212 O TYR A 21 -3.162 -7.575 -0.636 1.00 0.00 O ATOM 213 CB TYR A 21 -5.817 -6.717 -2.020 1.00 0.00 C ATOM 214 CG TYR A 21 -7.278 -6.620 -2.407 1.00 0.00 C ATOM 215 CD1 TYR A 21 -8.284 -6.661 -1.451 1.00 0.00 C ATOM 216 CD2 TYR A 21 -7.648 -6.481 -3.740 1.00 0.00 C ATOM 217 CE1 TYR A 21 -9.615 -6.568 -1.812 1.00 0.00 C ATOM 218 CE2 TYR A 21 -8.975 -6.388 -4.108 1.00 0.00 C ATOM 219 CZ TYR A 21 -9.955 -6.431 -3.140 1.00 0.00 C ATOM 220 OH TYR A 21 -11.279 -6.337 -3.502 1.00 0.00 O ATOM 0 H TYR A 21 -6.296 -6.936 0.402 1.00 0.00 H new ATOM 0 HA TYR A 21 -5.987 -8.828 -1.638 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.550 -5.838 -1.434 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.211 -6.692 -2.926 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.022 -6.767 -0.409 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -6.883 -6.445 -4.501 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.385 -6.603 -1.056 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.244 -6.282 -5.149 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.346 -6.244 -4.475 1.00 0.00 H new ATOM 230 N VAL A 22 -3.575 -9.164 -2.177 1.00 0.00 N ATOM 231 CA VAL A 22 -2.169 -9.500 -2.372 1.00 0.00 C ATOM 232 C VAL A 22 -1.394 -8.303 -2.911 1.00 0.00 C ATOM 233 O VAL A 22 -1.865 -7.603 -3.808 1.00 0.00 O ATOM 234 CB VAL A 22 -2.008 -10.686 -3.344 1.00 0.00 C ATOM 235 CG1 VAL A 22 -0.540 -11.051 -3.512 1.00 0.00 C ATOM 236 CG2 VAL A 22 -2.809 -11.885 -2.862 1.00 0.00 C ATOM 0 H VAL A 22 -4.221 -9.708 -2.749 1.00 0.00 H new ATOM 0 HA VAL A 22 -1.767 -9.782 -1.399 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.395 -10.385 -4.317 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.450 -11.890 -4.202 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.005 -10.195 -3.910 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.121 -11.330 -2.545 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.683 -12.712 -3.561 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.455 -12.186 -1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.864 -11.618 -2.803 1.00 0.00 H new ATOM 246 N VAL A 23 -0.206 -8.071 -2.361 1.00 0.00 N ATOM 247 CA VAL A 23 0.627 -6.953 -2.792 1.00 0.00 C ATOM 248 C VAL A 23 2.031 -7.430 -3.150 1.00 0.00 C ATOM 249 O VAL A 23 2.671 -8.146 -2.377 1.00 0.00 O ATOM 250 CB VAL A 23 0.726 -5.872 -1.700 1.00 0.00 C ATOM 251 CG1 VAL A 23 1.406 -4.622 -2.242 1.00 0.00 C ATOM 252 CG2 VAL A 23 -0.651 -5.544 -1.146 1.00 0.00 C ATOM 0 H VAL A 23 0.201 -8.640 -1.618 1.00 0.00 H new ATOM 0 HA VAL A 23 0.153 -6.522 -3.674 1.00 0.00 H new ATOM 0 HB VAL A 23 1.335 -6.261 -0.884 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.466 -3.870 -1.455 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.411 -4.873 -2.582 1.00 0.00 H new ATOM 0 HG13 VAL A 23 0.828 -4.227 -3.078 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.560 -4.778 -0.376 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.289 -5.176 -1.950 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.093 -6.442 -0.715 1.00 0.00 H new ATOM 262 N GLU A 24 2.501 -7.033 -4.327 1.00 0.00 N ATOM 263 CA GLU A 24 3.827 -7.424 -4.792 1.00 0.00 C ATOM 264 C GLU A 24 4.923 -6.696 -4.018 1.00 0.00 C ATOM 265 O GLU A 24 5.834 -7.324 -3.479 1.00 0.00 O ATOM 266 CB GLU A 24 3.965 -7.135 -6.288 1.00 0.00 C ATOM 267 CG GLU A 24 5.322 -7.512 -6.859 1.00 0.00 C ATOM 268 CD GLU A 24 5.437 -7.210 -8.341 1.00 0.00 C ATOM 269 OE1 GLU A 24 4.643 -7.772 -9.124 1.00 0.00 O ATOM 270 OE2 GLU A 24 6.319 -6.410 -8.717 1.00 0.00 O ATOM 0 H GLU A 24 1.984 -6.441 -4.977 1.00 0.00 H new ATOM 0 HA GLU A 24 3.943 -8.494 -4.618 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.190 -7.679 -6.827 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.789 -6.073 -6.462 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.101 -6.972 -6.321 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.499 -8.575 -6.694 1.00 0.00 H new ATOM 277 N LYS A 25 4.832 -5.367 -3.976 1.00 0.00 N ATOM 278 CA LYS A 25 5.821 -4.548 -3.278 1.00 0.00 C ATOM 279 C LYS A 25 5.442 -3.072 -3.347 1.00 0.00 C ATOM 280 O LYS A 25 5.045 -2.578 -4.403 1.00 0.00 O ATOM 281 CB LYS A 25 7.207 -4.753 -3.897 1.00 0.00 C ATOM 282 CG LYS A 25 8.293 -3.891 -3.273 1.00 0.00 C ATOM 283 CD LYS A 25 9.617 -4.056 -4.001 1.00 0.00 C ATOM 284 CE LYS A 25 10.699 -3.175 -3.398 1.00 0.00 C ATOM 285 NZ LYS A 25 10.962 -3.517 -1.973 1.00 0.00 N ATOM 0 H LYS A 25 4.082 -4.835 -4.418 1.00 0.00 H new ATOM 0 HA LYS A 25 5.844 -4.856 -2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.487 -5.802 -3.798 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.153 -4.537 -4.964 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.989 -2.844 -3.299 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.416 -4.161 -2.224 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.930 -5.099 -3.957 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.488 -3.806 -5.054 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.618 -3.284 -3.973 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.399 -2.130 -3.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 11.974 -3.392 -1.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 10.403 -2.892 -1.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 10.693 -4.506 -1.798 1.00 0.00 H new ATOM 299 N VAL A 26 5.569 -2.368 -2.224 1.00 0.00 N ATOM 300 CA VAL A 26 5.237 -0.949 -2.190 1.00 0.00 C ATOM 301 C VAL A 26 6.207 -0.164 -3.074 1.00 0.00 C ATOM 302 O VAL A 26 7.424 -0.336 -2.981 1.00 0.00 O ATOM 303 CB VAL A 26 5.249 -0.376 -0.747 1.00 0.00 C ATOM 304 CG1 VAL A 26 4.777 -1.417 0.254 1.00 0.00 C ATOM 305 CG2 VAL A 26 6.613 0.164 -0.362 1.00 0.00 C ATOM 0 H VAL A 26 5.895 -2.752 -1.337 1.00 0.00 H new ATOM 0 HA VAL A 26 4.222 -0.843 -2.573 1.00 0.00 H new ATOM 0 HB VAL A 26 4.552 0.462 -0.727 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.795 -0.991 1.257 1.00 0.00 H new ATOM 0 HG12 VAL A 26 3.761 -1.724 0.008 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.437 -2.284 0.216 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.576 0.555 0.655 1.00 0.00 H new ATOM 0 HG22 VAL A 26 7.350 -0.637 -0.416 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.895 0.963 -1.048 1.00 0.00 H new ATOM 315 N LEU A 27 5.669 0.681 -3.944 1.00 0.00 N ATOM 316 CA LEU A 27 6.499 1.469 -4.842 1.00 0.00 C ATOM 317 C LEU A 27 7.041 2.715 -4.148 1.00 0.00 C ATOM 318 O LEU A 27 8.238 2.991 -4.215 1.00 0.00 O ATOM 319 CB LEU A 27 5.717 1.861 -6.095 1.00 0.00 C ATOM 320 CG LEU A 27 5.162 0.689 -6.907 1.00 0.00 C ATOM 321 CD1 LEU A 27 4.372 1.196 -8.104 1.00 0.00 C ATOM 322 CD2 LEU A 27 6.289 -0.229 -7.362 1.00 0.00 C ATOM 0 H LEU A 27 4.666 0.837 -4.046 1.00 0.00 H new ATOM 0 HA LEU A 27 7.346 0.850 -5.136 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.887 2.504 -5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.366 2.454 -6.739 1.00 0.00 H new ATOM 0 HG LEU A 27 4.490 0.117 -6.268 1.00 0.00 H new ATOM 0 HD11 LEU A 27 3.985 0.349 -8.670 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.541 1.811 -7.758 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.023 1.792 -8.743 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.874 -1.056 -7.938 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.987 0.332 -7.984 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.814 -0.621 -6.490 1.00 0.00 H new ATOM 334 N ASP A 28 6.165 3.472 -3.483 1.00 0.00 N ATOM 335 CA ASP A 28 6.610 4.689 -2.794 1.00 0.00 C ATOM 336 C ASP A 28 5.822 4.957 -1.508 1.00 0.00 C ATOM 337 O ASP A 28 5.231 4.048 -0.926 1.00 0.00 O ATOM 338 CB ASP A 28 6.501 5.900 -3.726 1.00 0.00 C ATOM 339 CG ASP A 28 7.419 5.807 -4.931 1.00 0.00 C ATOM 340 OD1 ASP A 28 7.198 4.923 -5.784 1.00 0.00 O ATOM 341 OD2 ASP A 28 8.361 6.622 -5.021 1.00 0.00 O ATOM 0 H ASP A 28 5.168 3.273 -3.406 1.00 0.00 H new ATOM 0 HA ASP A 28 7.651 4.529 -2.515 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.471 5.996 -4.068 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.737 6.805 -3.166 1.00 0.00 H new ATOM 346 N ARG A 29 5.836 6.221 -1.072 1.00 0.00 N ATOM 347 CA ARG A 29 5.139 6.642 0.146 1.00 0.00 C ATOM 348 C ARG A 29 5.105 8.166 0.242 1.00 0.00 C ATOM 349 O ARG A 29 6.119 8.830 0.024 1.00 0.00 O ATOM 350 CB ARG A 29 5.832 6.071 1.385 1.00 0.00 C ATOM 351 CG ARG A 29 7.257 6.569 1.562 1.00 0.00 C ATOM 352 CD ARG A 29 7.894 6.018 2.828 1.00 0.00 C ATOM 353 NE ARG A 29 9.289 6.429 2.965 1.00 0.00 N ATOM 354 CZ ARG A 29 9.682 7.695 3.097 1.00 0.00 C ATOM 355 NH1 ARG A 29 8.787 8.673 3.146 1.00 0.00 N ATOM 356 NH2 ARG A 29 10.973 7.980 3.187 1.00 0.00 N ATOM 0 H ARG A 29 6.328 6.976 -1.550 1.00 0.00 H new ATOM 0 HA ARG A 29 4.118 6.262 0.100 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.251 6.332 2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.841 4.983 1.319 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.854 6.277 0.698 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.260 7.658 1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.329 6.359 3.696 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.837 4.930 2.818 1.00 0.00 H new ATOM 0 HE ARG A 29 10.005 5.703 2.959 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.792 8.457 3.083 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.094 9.640 3.247 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.664 7.231 3.155 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.276 8.949 3.288 1.00 0.00 H new ATOM 370 N ARG A 30 3.943 8.719 0.571 1.00 0.00 N ATOM 371 CA ARG A 30 3.805 10.170 0.693 1.00 0.00 C ATOM 372 C ARG A 30 2.629 10.556 1.588 1.00 0.00 C ATOM 373 O ARG A 30 1.569 9.934 1.542 1.00 0.00 O ATOM 374 CB ARG A 30 3.638 10.816 -0.685 1.00 0.00 C ATOM 375 CG ARG A 30 2.321 10.481 -1.364 1.00 0.00 C ATOM 376 CD ARG A 30 2.198 11.174 -2.712 1.00 0.00 C ATOM 377 NE ARG A 30 0.961 10.818 -3.400 1.00 0.00 N ATOM 378 CZ ARG A 30 0.611 11.301 -4.589 1.00 0.00 C ATOM 379 NH1 ARG A 30 1.396 12.166 -5.216 1.00 0.00 N ATOM 380 NH2 ARG A 30 -0.526 10.919 -5.152 1.00 0.00 N ATOM 0 H ARG A 30 3.089 8.193 0.757 1.00 0.00 H new ATOM 0 HA ARG A 30 4.720 10.540 1.156 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.717 11.898 -0.581 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.459 10.497 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.244 9.402 -1.500 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.493 10.781 -0.722 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.235 12.254 -2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.050 10.906 -3.336 1.00 0.00 H new ATOM 0 HE ARG A 30 0.329 10.161 -2.943 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.272 12.464 -4.787 1.00 0.00 H new ATOM 0 HH12 ARG A 30 1.124 12.534 -6.128 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.134 10.254 -4.674 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.794 11.290 -6.064 1.00 0.00 H new ATOM 394 N VAL A 31 2.819 11.606 2.382 1.00 0.00 N ATOM 395 CA VAL A 31 1.769 12.102 3.266 1.00 0.00 C ATOM 396 C VAL A 31 1.101 13.329 2.655 1.00 0.00 C ATOM 397 O VAL A 31 1.771 14.183 2.074 1.00 0.00 O ATOM 398 CB VAL A 31 2.318 12.458 4.662 1.00 0.00 C ATOM 399 CG1 VAL A 31 1.228 13.070 5.531 1.00 0.00 C ATOM 400 CG2 VAL A 31 2.902 11.227 5.332 1.00 0.00 C ATOM 0 H VAL A 31 3.692 12.131 2.431 1.00 0.00 H new ATOM 0 HA VAL A 31 1.037 11.303 3.382 1.00 0.00 H new ATOM 0 HB VAL A 31 3.111 13.196 4.539 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.638 13.313 6.511 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.853 13.978 5.059 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.411 12.357 5.646 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.285 11.496 6.316 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.126 10.469 5.439 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.714 10.832 4.722 1.00 0.00 H new ATOM 410 N VAL A 32 -0.219 13.414 2.781 1.00 0.00 N ATOM 411 CA VAL A 32 -0.963 14.542 2.231 1.00 0.00 C ATOM 412 C VAL A 32 -1.853 15.172 3.295 1.00 0.00 C ATOM 413 O VAL A 32 -1.495 16.184 3.897 1.00 0.00 O ATOM 414 CB VAL A 32 -1.833 14.108 1.036 1.00 0.00 C ATOM 415 CG1 VAL A 32 -2.526 15.309 0.411 1.00 0.00 C ATOM 416 CG2 VAL A 32 -0.992 13.368 0.006 1.00 0.00 C ATOM 0 H VAL A 32 -0.794 12.719 3.257 1.00 0.00 H new ATOM 0 HA VAL A 32 -0.233 15.275 1.888 1.00 0.00 H new ATOM 0 HB VAL A 32 -2.603 13.427 1.399 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -3.135 14.980 -0.431 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -3.163 15.789 1.154 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.777 16.020 0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.622 13.069 -0.831 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.198 14.023 -0.353 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.552 12.482 0.464 1.00 0.00 H new ATOM 426 N LYS A 33 -3.007 14.557 3.528 1.00 0.00 N ATOM 427 CA LYS A 33 -3.944 15.046 4.531 1.00 0.00 C ATOM 428 C LYS A 33 -3.569 14.491 5.901 1.00 0.00 C ATOM 429 O LYS A 33 -4.432 14.050 6.661 1.00 0.00 O ATOM 430 CB LYS A 33 -5.372 14.628 4.173 1.00 0.00 C ATOM 431 CG LYS A 33 -5.766 14.960 2.742 1.00 0.00 C ATOM 432 CD LYS A 33 -7.205 14.559 2.435 1.00 0.00 C ATOM 433 CE LYS A 33 -8.217 15.421 3.180 1.00 0.00 C ATOM 434 NZ LYS A 33 -8.179 15.194 4.651 1.00 0.00 N ATOM 0 H LYS A 33 -3.316 13.719 3.036 1.00 0.00 H new ATOM 0 HA LYS A 33 -3.895 16.135 4.558 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.477 13.554 4.329 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -6.066 15.119 4.855 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.644 16.030 2.572 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.093 14.449 2.053 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.382 14.640 1.362 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.354 13.513 2.704 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.018 16.472 2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -9.218 15.206 2.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.142 15.259 5.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.791 14.249 4.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.577 15.915 5.098 1.00 0.00 H new ATOM 448 N GLY A 34 -2.272 14.492 6.199 1.00 0.00 N ATOM 449 CA GLY A 34 -1.806 13.960 7.464 1.00 0.00 C ATOM 450 C GLY A 34 -1.667 12.451 7.412 1.00 0.00 C ATOM 451 O GLY A 34 -0.899 11.859 8.170 1.00 0.00 O ATOM 0 H GLY A 34 -1.539 14.851 5.587 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -0.844 14.407 7.716 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.503 14.236 8.255 1.00 0.00 H new ATOM 455 N LYS A 35 -2.417 11.834 6.503 1.00 0.00 N ATOM 456 CA LYS A 35 -2.395 10.392 6.324 1.00 0.00 C ATOM 457 C LYS A 35 -1.131 9.948 5.599 1.00 0.00 C ATOM 458 O LYS A 35 -0.653 10.623 4.687 1.00 0.00 O ATOM 459 CB LYS A 35 -3.624 9.952 5.535 1.00 0.00 C ATOM 460 CG LYS A 35 -3.788 10.689 4.218 1.00 0.00 C ATOM 461 CD LYS A 35 -5.024 10.225 3.465 1.00 0.00 C ATOM 462 CE LYS A 35 -6.287 10.414 4.291 1.00 0.00 C ATOM 463 NZ LYS A 35 -7.511 10.017 3.539 1.00 0.00 N ATOM 0 H LYS A 35 -3.054 12.321 5.873 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.405 9.925 7.309 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.557 8.882 5.339 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.514 10.109 6.145 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.857 11.760 4.407 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.904 10.531 3.600 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -5.112 10.781 2.532 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -4.916 9.173 3.200 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -6.215 9.823 5.204 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -6.370 11.458 4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -8.349 10.162 4.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.595 10.598 2.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -7.445 9.014 3.273 1.00 0.00 H new ATOM 477 N VAL A 36 -0.600 8.804 6.008 1.00 0.00 N ATOM 478 CA VAL A 36 0.605 8.257 5.397 1.00 0.00 C ATOM 479 C VAL A 36 0.245 7.182 4.376 1.00 0.00 C ATOM 480 O VAL A 36 0.255 5.993 4.689 1.00 0.00 O ATOM 481 CB VAL A 36 1.548 7.650 6.452 1.00 0.00 C ATOM 482 CG1 VAL A 36 2.931 7.424 5.866 1.00 0.00 C ATOM 483 CG2 VAL A 36 1.618 8.535 7.685 1.00 0.00 C ATOM 0 H VAL A 36 -0.985 8.235 6.762 1.00 0.00 H new ATOM 0 HA VAL A 36 1.118 9.081 4.901 1.00 0.00 H new ATOM 0 HB VAL A 36 1.146 6.683 6.755 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.583 6.995 6.627 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.861 6.740 5.020 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.344 8.375 5.530 1.00 0.00 H new ATOM 0 HG21 VAL A 36 2.290 8.087 8.417 1.00 0.00 H new ATOM 0 HG22 VAL A 36 1.991 9.520 7.405 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.623 8.634 8.119 1.00 0.00 H new ATOM 493 N GLU A 37 -0.082 7.602 3.157 1.00 0.00 N ATOM 494 CA GLU A 37 -0.456 6.658 2.109 1.00 0.00 C ATOM 495 C GLU A 37 0.772 6.156 1.357 1.00 0.00 C ATOM 496 O GLU A 37 1.580 6.940 0.860 1.00 0.00 O ATOM 497 CB GLU A 37 -1.443 7.309 1.138 1.00 0.00 C ATOM 498 CG GLU A 37 -0.899 8.548 0.452 1.00 0.00 C ATOM 499 CD GLU A 37 -1.936 9.235 -0.417 1.00 0.00 C ATOM 500 OE1 GLU A 37 -2.981 9.652 0.124 1.00 0.00 O ATOM 501 OE2 GLU A 37 -1.702 9.355 -1.637 1.00 0.00 O ATOM 0 H GLU A 37 -0.096 8.581 2.872 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.936 5.801 2.581 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.727 6.580 0.379 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.351 7.574 1.680 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.540 9.249 1.206 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -0.041 8.272 -0.161 1.00 0.00 H new ATOM 508 N TYR A 38 0.893 4.836 1.279 1.00 0.00 N ATOM 509 CA TYR A 38 2.009 4.199 0.588 1.00 0.00 C ATOM 510 C TYR A 38 1.592 3.695 -0.780 1.00 0.00 C ATOM 511 O TYR A 38 0.472 3.223 -0.966 1.00 0.00 O ATOM 512 CB TYR A 38 2.565 3.031 1.403 1.00 0.00 C ATOM 513 CG TYR A 38 3.584 3.440 2.440 1.00 0.00 C ATOM 514 CD1 TYR A 38 3.264 4.347 3.438 1.00 0.00 C ATOM 515 CD2 TYR A 38 4.869 2.915 2.413 1.00 0.00 C ATOM 516 CE1 TYR A 38 4.198 4.721 4.383 1.00 0.00 C ATOM 517 CE2 TYR A 38 5.809 3.283 3.354 1.00 0.00 C ATOM 518 CZ TYR A 38 5.469 4.187 4.338 1.00 0.00 C ATOM 519 OH TYR A 38 6.402 4.556 5.280 1.00 0.00 O ATOM 0 H TYR A 38 0.227 4.181 1.689 1.00 0.00 H new ATOM 0 HA TYR A 38 2.784 4.956 0.468 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.739 2.522 1.900 1.00 0.00 H new ATOM 0 HB3 TYR A 38 3.021 2.311 0.724 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.270 4.767 3.477 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.137 2.207 1.643 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.935 5.429 5.155 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.804 2.866 3.320 1.00 0.00 H new ATOM 0 HH TYR A 38 7.245 4.088 5.106 1.00 0.00 H new ATOM 529 N LEU A 39 2.511 3.785 -1.727 1.00 0.00 N ATOM 530 CA LEU A 39 2.263 3.319 -3.079 1.00 0.00 C ATOM 531 C LEU A 39 2.555 1.822 -3.168 1.00 0.00 C ATOM 532 O LEU A 39 3.554 1.357 -2.628 1.00 0.00 O ATOM 533 CB LEU A 39 3.134 4.105 -4.064 1.00 0.00 C ATOM 534 CG LEU A 39 2.988 3.698 -5.528 1.00 0.00 C ATOM 535 CD1 LEU A 39 1.529 3.576 -5.887 1.00 0.00 C ATOM 536 CD2 LEU A 39 3.683 4.698 -6.438 1.00 0.00 C ATOM 0 H LEU A 39 3.441 4.179 -1.582 1.00 0.00 H new ATOM 0 HA LEU A 39 1.217 3.483 -3.338 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.893 5.164 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.178 3.989 -3.774 1.00 0.00 H new ATOM 0 HG LEU A 39 3.465 2.728 -5.669 1.00 0.00 H new ATOM 0 HD11 LEU A 39 1.435 3.285 -6.933 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.061 2.820 -5.257 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.034 4.535 -5.731 1.00 0.00 H new ATOM 0 HD21 LEU A 39 3.566 4.388 -7.476 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.239 5.684 -6.302 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.743 4.740 -6.189 1.00 0.00 H new ATOM 548 N LEU A 40 1.677 1.067 -3.833 1.00 0.00 N ATOM 549 CA LEU A 40 1.860 -0.384 -3.966 1.00 0.00 C ATOM 550 C LEU A 40 1.233 -0.910 -5.251 1.00 0.00 C ATOM 551 O LEU A 40 0.140 -0.494 -5.634 1.00 0.00 O ATOM 552 CB LEU A 40 1.227 -1.146 -2.792 1.00 0.00 C ATOM 553 CG LEU A 40 1.703 -0.763 -1.390 1.00 0.00 C ATOM 554 CD1 LEU A 40 0.933 0.435 -0.887 1.00 0.00 C ATOM 555 CD2 LEU A 40 1.534 -1.925 -0.425 1.00 0.00 C ATOM 0 H LEU A 40 0.838 1.431 -4.285 1.00 0.00 H new ATOM 0 HA LEU A 40 2.937 -0.551 -3.979 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.147 -1.003 -2.836 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.414 -2.210 -2.936 1.00 0.00 H new ATOM 0 HG LEU A 40 2.762 -0.511 -1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.281 0.698 0.112 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.091 1.278 -1.560 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -0.130 0.195 -0.850 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.879 -1.629 0.565 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.482 -2.205 -0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.119 -2.776 -0.774 1.00 0.00 H new ATOM 567 N LYS A 41 1.912 -1.856 -5.893 1.00 0.00 N ATOM 568 CA LYS A 41 1.395 -2.471 -7.108 1.00 0.00 C ATOM 569 C LYS A 41 0.424 -3.586 -6.734 1.00 0.00 C ATOM 570 O LYS A 41 0.661 -4.319 -5.775 1.00 0.00 O ATOM 571 CB LYS A 41 2.531 -3.030 -7.966 1.00 0.00 C ATOM 572 CG LYS A 41 2.055 -3.638 -9.275 1.00 0.00 C ATOM 573 CD LYS A 41 3.206 -4.246 -10.058 1.00 0.00 C ATOM 574 CE LYS A 41 2.732 -4.848 -11.371 1.00 0.00 C ATOM 575 NZ LYS A 41 1.731 -5.929 -11.156 1.00 0.00 N ATOM 0 H LYS A 41 2.819 -2.212 -5.592 1.00 0.00 H new ATOM 0 HA LYS A 41 0.876 -1.711 -7.692 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.241 -2.231 -8.182 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.068 -3.788 -7.396 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.308 -4.405 -9.071 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.569 -2.871 -9.878 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.956 -3.480 -10.258 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.689 -5.016 -9.457 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.295 -4.066 -11.992 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.587 -5.248 -11.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.584 -6.448 -12.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 2.078 -6.583 -10.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.830 -5.511 -10.847 1.00 0.00 H new ATOM 589 N TRP A 42 -0.672 -3.709 -7.474 1.00 0.00 N ATOM 590 CA TRP A 42 -1.663 -4.738 -7.176 1.00 0.00 C ATOM 591 C TRP A 42 -1.833 -5.696 -8.353 1.00 0.00 C ATOM 592 O TRP A 42 -1.926 -5.275 -9.506 1.00 0.00 O ATOM 593 CB TRP A 42 -3.002 -4.091 -6.801 1.00 0.00 C ATOM 594 CG TRP A 42 -2.838 -2.887 -5.920 1.00 0.00 C ATOM 595 CD1 TRP A 42 -2.589 -1.607 -6.327 1.00 0.00 C ATOM 596 CD2 TRP A 42 -2.878 -2.849 -4.486 1.00 0.00 C ATOM 597 NE1 TRP A 42 -2.482 -0.776 -5.239 1.00 0.00 N ATOM 598 CE2 TRP A 42 -2.654 -1.513 -4.099 1.00 0.00 C ATOM 599 CE3 TRP A 42 -3.085 -3.811 -3.491 1.00 0.00 C ATOM 600 CZ2 TRP A 42 -2.629 -1.117 -2.764 1.00 0.00 C ATOM 601 CZ3 TRP A 42 -3.059 -3.414 -2.165 1.00 0.00 C ATOM 602 CH2 TRP A 42 -2.833 -2.077 -1.813 1.00 0.00 C ATOM 0 H TRP A 42 -0.896 -3.118 -8.275 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.308 -5.320 -6.326 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -3.528 -3.801 -7.711 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -3.626 -4.826 -6.292 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -2.491 -1.294 -7.356 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -2.303 0.228 -5.275 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -3.262 -4.844 -3.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -2.454 -0.087 -2.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -3.216 -4.148 -1.388 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -2.820 -1.799 -0.769 1.00 0.00 H new ATOM 613 N LYS A 43 -1.855 -6.991 -8.045 1.00 0.00 N ATOM 614 CA LYS A 43 -1.994 -8.032 -9.062 1.00 0.00 C ATOM 615 C LYS A 43 -3.279 -7.870 -9.868 1.00 0.00 C ATOM 616 O LYS A 43 -4.297 -7.407 -9.352 1.00 0.00 O ATOM 617 CB LYS A 43 -1.968 -9.414 -8.407 1.00 0.00 C ATOM 618 CG LYS A 43 -3.109 -9.643 -7.429 1.00 0.00 C ATOM 619 CD LYS A 43 -3.063 -11.034 -6.812 1.00 0.00 C ATOM 620 CE LYS A 43 -3.372 -12.127 -7.830 1.00 0.00 C ATOM 621 NZ LYS A 43 -2.309 -12.253 -8.866 1.00 0.00 N ATOM 0 H LYS A 43 -1.778 -7.347 -7.092 1.00 0.00 H new ATOM 0 HA LYS A 43 -1.153 -7.934 -9.748 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.008 -10.177 -9.185 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.020 -9.542 -7.884 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.064 -8.894 -6.638 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.060 -9.506 -7.944 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -2.076 -11.207 -6.384 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -3.780 -11.090 -5.993 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.487 -13.080 -7.313 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.324 -11.910 -8.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -2.157 -13.258 -9.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -2.602 -11.750 -9.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -1.424 -11.840 -8.508 1.00 0.00 H new ATOM 635 N GLY A 44 -3.219 -8.265 -11.138 1.00 0.00 N ATOM 636 CA GLY A 44 -4.376 -8.170 -12.012 1.00 0.00 C ATOM 637 C GLY A 44 -4.586 -6.772 -12.557 1.00 0.00 C ATOM 638 O GLY A 44 -4.758 -6.590 -13.762 1.00 0.00 O ATOM 0 H GLY A 44 -2.384 -8.651 -11.579 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -4.256 -8.865 -12.843 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.266 -8.479 -11.464 1.00 0.00 H new ATOM 642 N PHE A 45 -4.572 -5.784 -11.670 1.00 0.00 N ATOM 643 CA PHE A 45 -4.764 -4.396 -12.074 1.00 0.00 C ATOM 644 C PHE A 45 -3.540 -3.875 -12.820 1.00 0.00 C ATOM 645 O PHE A 45 -2.403 -4.178 -12.456 1.00 0.00 O ATOM 646 CB PHE A 45 -5.058 -3.515 -10.856 1.00 0.00 C ATOM 647 CG PHE A 45 -6.387 -3.799 -10.203 1.00 0.00 C ATOM 648 CD1 PHE A 45 -6.751 -5.093 -9.858 1.00 0.00 C ATOM 649 CD2 PHE A 45 -7.272 -2.767 -9.936 1.00 0.00 C ATOM 650 CE1 PHE A 45 -7.970 -5.349 -9.259 1.00 0.00 C ATOM 651 CE2 PHE A 45 -8.493 -3.017 -9.337 1.00 0.00 C ATOM 652 CZ PHE A 45 -8.842 -4.310 -9.000 1.00 0.00 C ATOM 0 H PHE A 45 -4.430 -5.917 -10.669 1.00 0.00 H new ATOM 0 HA PHE A 45 -5.621 -4.356 -12.747 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -4.266 -3.653 -10.120 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -5.030 -2.469 -11.161 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -6.074 -5.910 -10.060 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -7.005 -1.754 -10.199 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -8.240 -6.360 -8.994 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -9.172 -2.203 -9.133 1.00 0.00 H new ATOM 0 HZ PHE A 45 -9.796 -4.508 -8.534 1.00 0.00 H new ATOM 662 N SER A 46 -3.785 -3.092 -13.868 1.00 0.00 N ATOM 663 CA SER A 46 -2.712 -2.525 -14.677 1.00 0.00 C ATOM 664 C SER A 46 -1.680 -1.814 -13.806 1.00 0.00 C ATOM 665 O SER A 46 -2.018 -1.239 -12.771 1.00 0.00 O ATOM 666 CB SER A 46 -3.287 -1.550 -15.707 1.00 0.00 C ATOM 667 OG SER A 46 -4.206 -2.199 -16.568 1.00 0.00 O ATOM 0 H SER A 46 -4.723 -2.835 -14.177 1.00 0.00 H new ATOM 0 HA SER A 46 -2.213 -3.344 -15.196 1.00 0.00 H new ATOM 0 HB2 SER A 46 -3.784 -0.726 -15.194 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.477 -1.118 -16.294 1.00 0.00 H new ATOM 0 HG SER A 46 -4.560 -1.554 -17.215 1.00 0.00 H new ATOM 673 N ASP A 47 -0.420 -1.863 -14.232 1.00 0.00 N ATOM 674 CA ASP A 47 0.666 -1.229 -13.492 1.00 0.00 C ATOM 675 C ASP A 47 0.381 0.253 -13.266 1.00 0.00 C ATOM 676 O ASP A 47 0.632 0.786 -12.188 1.00 0.00 O ATOM 677 CB ASP A 47 1.989 -1.394 -14.245 1.00 0.00 C ATOM 678 CG ASP A 47 2.355 -2.848 -14.464 1.00 0.00 C ATOM 679 OD1 ASP A 47 1.568 -3.567 -15.115 1.00 0.00 O ATOM 680 OD2 ASP A 47 3.429 -3.267 -13.987 1.00 0.00 O ATOM 0 H ASP A 47 -0.127 -2.336 -15.087 1.00 0.00 H new ATOM 0 HA ASP A 47 0.742 -1.718 -12.521 1.00 0.00 H new ATOM 0 HB2 ASP A 47 1.919 -0.891 -15.210 1.00 0.00 H new ATOM 0 HB3 ASP A 47 2.785 -0.903 -13.686 1.00 0.00 H new ATOM 685 N GLU A 48 -0.143 0.910 -14.294 1.00 0.00 N ATOM 686 CA GLU A 48 -0.464 2.328 -14.222 1.00 0.00 C ATOM 687 C GLU A 48 -1.538 2.603 -13.172 1.00 0.00 C ATOM 688 O GLU A 48 -1.683 3.732 -12.704 1.00 0.00 O ATOM 689 CB GLU A 48 -0.933 2.824 -15.589 1.00 0.00 C ATOM 690 CG GLU A 48 0.133 2.730 -16.671 1.00 0.00 C ATOM 691 CD GLU A 48 1.309 3.656 -16.424 1.00 0.00 C ATOM 692 OE1 GLU A 48 1.279 4.406 -15.424 1.00 0.00 O ATOM 693 OE2 GLU A 48 2.260 3.636 -17.233 1.00 0.00 O ATOM 0 H GLU A 48 -0.355 0.478 -15.193 1.00 0.00 H new ATOM 0 HA GLU A 48 0.438 2.864 -13.929 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.803 2.245 -15.897 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -1.256 3.861 -15.498 1.00 0.00 H new ATOM 0 HG2 GLU A 48 0.492 1.703 -16.731 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -0.314 2.968 -17.636 1.00 0.00 H new ATOM 700 N ASP A 49 -2.299 1.569 -12.823 1.00 0.00 N ATOM 701 CA ASP A 49 -3.372 1.701 -11.841 1.00 0.00 C ATOM 702 C ASP A 49 -2.827 1.784 -10.411 1.00 0.00 C ATOM 703 O ASP A 49 -3.368 1.164 -9.495 1.00 0.00 O ATOM 704 CB ASP A 49 -4.343 0.525 -11.959 1.00 0.00 C ATOM 705 CG ASP A 49 -5.580 0.708 -11.102 1.00 0.00 C ATOM 706 OD1 ASP A 49 -6.326 1.682 -11.336 1.00 0.00 O ATOM 707 OD2 ASP A 49 -5.801 -0.121 -10.195 1.00 0.00 O ATOM 0 H ASP A 49 -2.192 0.630 -13.206 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.898 2.632 -12.053 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.641 0.406 -13.001 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.834 -0.393 -11.666 1.00 0.00 H new ATOM 712 N ASN A 50 -1.763 2.561 -10.221 1.00 0.00 N ATOM 713 CA ASN A 50 -1.167 2.729 -8.898 1.00 0.00 C ATOM 714 C ASN A 50 -2.198 3.257 -7.904 1.00 0.00 C ATOM 715 O ASN A 50 -3.039 4.083 -8.256 1.00 0.00 O ATOM 716 CB ASN A 50 0.025 3.687 -8.966 1.00 0.00 C ATOM 717 CG ASN A 50 1.247 3.073 -9.628 1.00 0.00 C ATOM 718 OD1 ASN A 50 1.199 1.771 -9.890 1.00 0.00 O flip ATOM 719 ND2 ASN A 50 2.234 3.762 -9.886 1.00 0.00 N flip ATOM 0 H ASN A 50 -1.297 3.083 -10.964 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.820 1.753 -8.558 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.267 4.582 -9.515 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.287 4.004 -7.956 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.231 4.759 -9.669 1.00 0.00 H new ATOM 0 HD22 ASN A 50 3.055 3.336 -10.317 1.00 0.00 H new ATOM 726 N THR A 51 -2.128 2.776 -6.666 1.00 0.00 N ATOM 727 CA THR A 51 -3.063 3.207 -5.632 1.00 0.00 C ATOM 728 C THR A 51 -2.388 3.257 -4.265 1.00 0.00 C ATOM 729 O THR A 51 -1.955 2.234 -3.734 1.00 0.00 O ATOM 730 CB THR A 51 -4.285 2.269 -5.558 1.00 0.00 C ATOM 731 OG1 THR A 51 -4.946 2.224 -6.828 1.00 0.00 O ATOM 732 CG2 THR A 51 -5.266 2.733 -4.491 1.00 0.00 C ATOM 0 H THR A 51 -1.438 2.092 -6.356 1.00 0.00 H new ATOM 0 HA THR A 51 -3.398 4.208 -5.903 1.00 0.00 H new ATOM 0 HB THR A 51 -3.930 1.273 -5.294 1.00 0.00 H new ATOM 0 HG1 THR A 51 -5.720 1.625 -6.773 1.00 0.00 H new ATOM 0 HG21 THR A 51 -6.118 2.054 -4.460 1.00 0.00 H new ATOM 0 HG22 THR A 51 -4.771 2.739 -3.520 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.612 3.739 -4.728 1.00 0.00 H new ATOM 740 N TRP A 52 -2.306 4.459 -3.702 1.00 0.00 N ATOM 741 CA TRP A 52 -1.692 4.663 -2.400 1.00 0.00 C ATOM 742 C TRP A 52 -2.710 4.418 -1.292 1.00 0.00 C ATOM 743 O TRP A 52 -3.721 5.115 -1.206 1.00 0.00 O ATOM 744 CB TRP A 52 -1.147 6.084 -2.305 1.00 0.00 C ATOM 745 CG TRP A 52 -0.239 6.450 -3.444 1.00 0.00 C ATOM 746 CD1 TRP A 52 -0.533 6.436 -4.779 1.00 0.00 C ATOM 747 CD2 TRP A 52 1.121 6.872 -3.341 1.00 0.00 C ATOM 748 NE1 TRP A 52 0.565 6.826 -5.508 1.00 0.00 N ATOM 749 CE2 TRP A 52 1.591 7.103 -4.647 1.00 0.00 C ATOM 750 CE3 TRP A 52 1.984 7.078 -2.269 1.00 0.00 C ATOM 751 CZ2 TRP A 52 2.890 7.532 -4.904 1.00 0.00 C ATOM 752 CZ3 TRP A 52 3.269 7.502 -2.523 1.00 0.00 C ATOM 753 CH2 TRP A 52 3.714 7.727 -3.831 1.00 0.00 C ATOM 0 H TRP A 52 -2.662 5.312 -4.134 1.00 0.00 H new ATOM 0 HA TRP A 52 -0.871 3.956 -2.281 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.982 6.784 -2.275 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.604 6.195 -1.366 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.488 6.159 -5.199 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.608 6.897 -6.525 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.652 6.908 -1.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.234 7.704 -5.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.946 7.664 -1.698 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.728 8.061 -3.995 1.00 0.00 H new ATOM 764 N GLU A 53 -2.448 3.422 -0.451 1.00 0.00 N ATOM 765 CA GLU A 53 -3.360 3.092 0.637 1.00 0.00 C ATOM 766 C GLU A 53 -2.791 3.508 1.988 1.00 0.00 C ATOM 767 O GLU A 53 -1.590 3.382 2.228 1.00 0.00 O ATOM 768 CB GLU A 53 -3.667 1.594 0.640 1.00 0.00 C ATOM 769 CG GLU A 53 -4.159 1.068 -0.700 1.00 0.00 C ATOM 770 CD GLU A 53 -5.360 1.836 -1.235 1.00 0.00 C ATOM 771 OE1 GLU A 53 -5.223 3.046 -1.506 1.00 0.00 O ATOM 772 OE2 GLU A 53 -6.438 1.227 -1.383 1.00 0.00 O ATOM 0 H GLU A 53 -1.617 2.833 -0.502 1.00 0.00 H new ATOM 0 HA GLU A 53 -4.283 3.647 0.473 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.768 1.048 0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.421 1.388 1.400 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.347 1.122 -1.426 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -4.424 0.016 -0.596 1.00 0.00 H new ATOM 779 N PRO A 54 -3.653 4.006 2.898 1.00 0.00 N ATOM 780 CA PRO A 54 -3.232 4.435 4.230 1.00 0.00 C ATOM 781 C PRO A 54 -2.380 3.377 4.922 1.00 0.00 C ATOM 782 O PRO A 54 -2.714 2.193 4.920 1.00 0.00 O ATOM 783 CB PRO A 54 -4.550 4.649 4.992 1.00 0.00 C ATOM 784 CG PRO A 54 -5.633 4.129 4.100 1.00 0.00 C ATOM 785 CD PRO A 54 -5.096 4.187 2.700 1.00 0.00 C ATOM 0 HA PRO A 54 -2.613 5.331 4.190 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.541 4.118 5.944 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.703 5.704 5.217 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -5.902 3.108 4.371 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -6.536 4.732 4.194 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -5.520 3.404 2.071 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -5.322 5.139 2.219 1.00 0.00 H new ATOM 793 N GLU A 55 -1.267 3.818 5.495 1.00 0.00 N ATOM 794 CA GLU A 55 -0.338 2.926 6.179 1.00 0.00 C ATOM 795 C GLU A 55 -1.021 2.140 7.296 1.00 0.00 C ATOM 796 O GLU A 55 -0.660 0.994 7.566 1.00 0.00 O ATOM 797 CB GLU A 55 0.838 3.733 6.740 1.00 0.00 C ATOM 798 CG GLU A 55 1.825 2.899 7.540 1.00 0.00 C ATOM 799 CD GLU A 55 2.409 1.756 6.735 1.00 0.00 C ATOM 800 OE1 GLU A 55 3.060 2.027 5.704 1.00 0.00 O ATOM 801 OE2 GLU A 55 2.212 0.589 7.133 1.00 0.00 O ATOM 0 H GLU A 55 -0.984 4.798 5.499 1.00 0.00 H new ATOM 0 HA GLU A 55 0.029 2.203 5.451 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.365 4.211 5.915 1.00 0.00 H new ATOM 0 HB3 GLU A 55 0.450 4.530 7.375 1.00 0.00 H new ATOM 0 HG2 GLU A 55 2.633 3.539 7.894 1.00 0.00 H new ATOM 0 HG3 GLU A 55 1.326 2.499 8.422 1.00 0.00 H new ATOM 808 N GLU A 56 -1.997 2.761 7.949 1.00 0.00 N ATOM 809 CA GLU A 56 -2.716 2.118 9.045 1.00 0.00 C ATOM 810 C GLU A 56 -3.283 0.761 8.626 1.00 0.00 C ATOM 811 O GLU A 56 -3.120 -0.233 9.334 1.00 0.00 O ATOM 812 CB GLU A 56 -3.845 3.024 9.540 1.00 0.00 C ATOM 813 CG GLU A 56 -3.361 4.372 10.053 1.00 0.00 C ATOM 814 CD GLU A 56 -4.493 5.254 10.544 1.00 0.00 C ATOM 815 OE1 GLU A 56 -5.660 4.812 10.486 1.00 0.00 O ATOM 816 OE2 GLU A 56 -4.212 6.388 10.986 1.00 0.00 O ATOM 0 H GLU A 56 -2.309 3.709 7.739 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.005 1.950 9.854 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -4.553 3.186 8.727 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.386 2.514 10.337 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -2.652 4.213 10.865 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.824 4.887 9.257 1.00 0.00 H new ATOM 823 N ASN A 57 -3.951 0.728 7.477 1.00 0.00 N ATOM 824 CA ASN A 57 -4.547 -0.506 6.969 1.00 0.00 C ATOM 825 C ASN A 57 -3.488 -1.479 6.459 1.00 0.00 C ATOM 826 O ASN A 57 -3.636 -2.694 6.594 1.00 0.00 O ATOM 827 CB ASN A 57 -5.540 -0.198 5.848 1.00 0.00 C ATOM 828 CG ASN A 57 -6.747 0.576 6.340 1.00 0.00 C ATOM 829 OD1 ASN A 57 -6.971 1.750 5.765 1.00 0.00 O flip ATOM 830 ND2 ASN A 57 -7.473 0.121 7.224 1.00 0.00 N flip ATOM 0 H ASN A 57 -4.094 1.542 6.879 1.00 0.00 H new ATOM 0 HA ASN A 57 -5.070 -0.978 7.801 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.037 0.375 5.069 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.871 -1.132 5.393 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -7.263 -0.787 7.639 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.284 0.652 7.541 1.00 0.00 H new ATOM 837 N LEU A 58 -2.434 -0.939 5.856 1.00 0.00 N ATOM 838 CA LEU A 58 -1.360 -1.761 5.302 1.00 0.00 C ATOM 839 C LEU A 58 -0.880 -2.808 6.303 1.00 0.00 C ATOM 840 O LEU A 58 -0.760 -2.535 7.498 1.00 0.00 O ATOM 841 CB LEU A 58 -0.183 -0.886 4.866 1.00 0.00 C ATOM 842 CG LEU A 58 -0.536 0.275 3.931 1.00 0.00 C ATOM 843 CD1 LEU A 58 0.727 0.927 3.396 1.00 0.00 C ATOM 844 CD2 LEU A 58 -1.414 -0.195 2.782 1.00 0.00 C ATOM 0 H LEU A 58 -2.299 0.065 5.738 1.00 0.00 H new ATOM 0 HA LEU A 58 -1.764 -2.280 4.433 1.00 0.00 H new ATOM 0 HB2 LEU A 58 0.295 -0.480 5.757 1.00 0.00 H new ATOM 0 HB3 LEU A 58 0.553 -1.518 4.370 1.00 0.00 H new ATOM 0 HG LEU A 58 -1.096 1.012 4.506 1.00 0.00 H new ATOM 0 HD11 LEU A 58 0.459 1.750 2.733 1.00 0.00 H new ATOM 0 HD12 LEU A 58 1.320 1.309 4.227 1.00 0.00 H new ATOM 0 HD13 LEU A 58 1.310 0.191 2.843 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.649 0.650 2.134 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.886 -0.956 2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.338 -0.616 3.179 1.00 0.00 H new ATOM 856 N ASP A 59 -0.601 -4.006 5.798 1.00 0.00 N ATOM 857 CA ASP A 59 -0.127 -5.105 6.632 1.00 0.00 C ATOM 858 C ASP A 59 1.079 -5.773 5.979 1.00 0.00 C ATOM 859 O ASP A 59 1.135 -6.997 5.848 1.00 0.00 O ATOM 860 CB ASP A 59 -1.245 -6.130 6.850 1.00 0.00 C ATOM 861 CG ASP A 59 -0.859 -7.207 7.845 1.00 0.00 C ATOM 862 OD1 ASP A 59 -0.553 -6.861 9.005 1.00 0.00 O ATOM 863 OD2 ASP A 59 -0.864 -8.397 7.464 1.00 0.00 O ATOM 0 H ASP A 59 -0.696 -4.241 4.810 1.00 0.00 H new ATOM 0 HA ASP A 59 0.171 -4.705 7.601 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -2.140 -5.617 7.203 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -1.499 -6.594 5.897 1.00 0.00 H new ATOM 868 N CYS A 60 2.040 -4.954 5.562 1.00 0.00 N ATOM 869 CA CYS A 60 3.245 -5.453 4.909 1.00 0.00 C ATOM 870 C CYS A 60 4.505 -4.937 5.603 1.00 0.00 C ATOM 871 O CYS A 60 5.285 -4.196 5.008 1.00 0.00 O ATOM 872 CB CYS A 60 3.257 -5.034 3.437 1.00 0.00 C ATOM 873 SG CYS A 60 1.830 -5.615 2.491 1.00 0.00 S ATOM 0 H CYS A 60 2.007 -3.940 5.665 1.00 0.00 H new ATOM 0 HA CYS A 60 3.238 -6.541 4.977 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.298 -3.946 3.381 1.00 0.00 H new ATOM 0 HB3 CYS A 60 4.167 -5.412 2.970 1.00 0.00 H new ATOM 0 HG CYS A 60 0.916 -6.050 3.307 1.00 0.00 H new ATOM 879 N PRO A 61 4.727 -5.321 6.874 1.00 0.00 N ATOM 880 CA PRO A 61 5.903 -4.885 7.634 1.00 0.00 C ATOM 881 C PRO A 61 7.210 -5.207 6.915 1.00 0.00 C ATOM 882 O PRO A 61 8.113 -4.373 6.847 1.00 0.00 O ATOM 883 CB PRO A 61 5.809 -5.672 8.950 1.00 0.00 C ATOM 884 CG PRO A 61 4.808 -6.750 8.699 1.00 0.00 C ATOM 885 CD PRO A 61 3.863 -6.206 7.668 1.00 0.00 C ATOM 0 HA PRO A 61 5.910 -3.804 7.775 1.00 0.00 H new ATOM 0 HB2 PRO A 61 6.776 -6.091 9.226 1.00 0.00 H new ATOM 0 HB3 PRO A 61 5.494 -5.028 9.771 1.00 0.00 H new ATOM 0 HG2 PRO A 61 5.294 -7.658 8.342 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.278 -7.011 9.615 1.00 0.00 H new ATOM 0 HD2 PRO A 61 3.427 -6.999 7.060 1.00 0.00 H new ATOM 0 HD3 PRO A 61 3.036 -5.662 8.124 1.00 0.00 H new ATOM 893 N ASP A 62 7.307 -6.420 6.379 1.00 0.00 N ATOM 894 CA ASP A 62 8.505 -6.848 5.666 1.00 0.00 C ATOM 895 C ASP A 62 8.694 -6.068 4.367 1.00 0.00 C ATOM 896 O ASP A 62 9.804 -5.635 4.053 1.00 0.00 O ATOM 897 CB ASP A 62 8.451 -8.348 5.371 1.00 0.00 C ATOM 898 CG ASP A 62 8.518 -9.190 6.630 1.00 0.00 C ATOM 899 OD1 ASP A 62 9.497 -9.040 7.393 1.00 0.00 O ATOM 900 OD2 ASP A 62 7.599 -10.006 6.852 1.00 0.00 O ATOM 0 H ASP A 62 6.570 -7.124 6.425 1.00 0.00 H new ATOM 0 HA ASP A 62 9.359 -6.643 6.312 1.00 0.00 H new ATOM 0 HB2 ASP A 62 7.531 -8.576 4.834 1.00 0.00 H new ATOM 0 HB3 ASP A 62 9.279 -8.616 4.714 1.00 0.00 H new ATOM 905 N LEU A 63 7.612 -5.894 3.609 1.00 0.00 N ATOM 906 CA LEU A 63 7.681 -5.170 2.344 1.00 0.00 C ATOM 907 C LEU A 63 8.103 -3.724 2.565 1.00 0.00 C ATOM 908 O LEU A 63 8.941 -3.196 1.834 1.00 0.00 O ATOM 909 CB LEU A 63 6.336 -5.209 1.619 1.00 0.00 C ATOM 910 CG LEU A 63 5.812 -6.605 1.275 1.00 0.00 C ATOM 911 CD1 LEU A 63 4.561 -6.495 0.423 1.00 0.00 C ATOM 912 CD2 LEU A 63 6.874 -7.423 0.555 1.00 0.00 C ATOM 0 H LEU A 63 6.684 -6.243 3.848 1.00 0.00 H new ATOM 0 HA LEU A 63 8.430 -5.663 1.724 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.595 -4.704 2.238 1.00 0.00 H new ATOM 0 HB3 LEU A 63 6.424 -4.636 0.696 1.00 0.00 H new ATOM 0 HG LEU A 63 5.564 -7.118 2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.195 -7.493 0.183 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.794 -5.950 0.972 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.794 -5.963 -0.499 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.476 -8.411 0.322 1.00 0.00 H new ATOM 0 HD22 LEU A 63 7.158 -6.919 -0.369 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.750 -7.526 1.195 1.00 0.00 H new ATOM 924 N ILE A 64 7.522 -3.089 3.579 1.00 0.00 N ATOM 925 CA ILE A 64 7.850 -1.706 3.892 1.00 0.00 C ATOM 926 C ILE A 64 9.350 -1.555 4.100 1.00 0.00 C ATOM 927 O ILE A 64 9.977 -0.666 3.529 1.00 0.00 O ATOM 928 CB ILE A 64 7.096 -1.216 5.146 1.00 0.00 C ATOM 929 CG1 ILE A 64 5.585 -1.239 4.892 1.00 0.00 C ATOM 930 CG2 ILE A 64 7.555 0.183 5.534 1.00 0.00 C ATOM 931 CD1 ILE A 64 4.753 -0.882 6.105 1.00 0.00 C ATOM 0 H ILE A 64 6.825 -3.510 4.194 1.00 0.00 H new ATOM 0 HA ILE A 64 7.537 -1.092 3.047 1.00 0.00 H new ATOM 0 HB ILE A 64 7.320 -1.887 5.975 1.00 0.00 H new ATOM 0 HG12 ILE A 64 5.351 -0.543 4.086 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.300 -2.233 4.548 1.00 0.00 H new ATOM 0 HG21 ILE A 64 7.012 0.511 6.420 1.00 0.00 H new ATOM 0 HG22 ILE A 64 8.624 0.169 5.748 1.00 0.00 H new ATOM 0 HG23 ILE A 64 7.358 0.871 4.712 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.695 -0.921 5.845 1.00 0.00 H new ATOM 0 HD12 ILE A 64 4.956 -1.592 6.907 1.00 0.00 H new ATOM 0 HD13 ILE A 64 5.008 0.124 6.438 1.00 0.00 H new ATOM 943 N ALA A 65 9.927 -2.447 4.897 1.00 0.00 N ATOM 944 CA ALA A 65 11.360 -2.418 5.151 1.00 0.00 C ATOM 945 C ALA A 65 12.127 -2.572 3.844 1.00 0.00 C ATOM 946 O ALA A 65 13.185 -1.976 3.662 1.00 0.00 O ATOM 947 CB ALA A 65 11.756 -3.511 6.130 1.00 0.00 C ATOM 0 H ALA A 65 9.426 -3.195 5.376 1.00 0.00 H new ATOM 0 HA ALA A 65 11.612 -1.456 5.596 1.00 0.00 H new ATOM 0 HB1 ALA A 65 12.831 -3.471 6.305 1.00 0.00 H new ATOM 0 HB2 ALA A 65 11.229 -3.364 7.073 1.00 0.00 H new ATOM 0 HB3 ALA A 65 11.492 -4.484 5.715 1.00 0.00 H new ATOM 953 N GLU A 66 11.576 -3.379 2.938 1.00 0.00 N ATOM 954 CA GLU A 66 12.196 -3.620 1.640 1.00 0.00 C ATOM 955 C GLU A 66 12.294 -2.333 0.822 1.00 0.00 C ATOM 956 O GLU A 66 13.306 -2.083 0.166 1.00 0.00 O ATOM 957 CB GLU A 66 11.409 -4.683 0.865 1.00 0.00 C ATOM 958 CG GLU A 66 11.511 -6.071 1.474 1.00 0.00 C ATOM 959 CD GLU A 66 10.735 -7.112 0.693 1.00 0.00 C ATOM 960 OE1 GLU A 66 11.025 -7.291 -0.509 1.00 0.00 O ATOM 961 OE2 GLU A 66 9.840 -7.751 1.284 1.00 0.00 O ATOM 0 H GLU A 66 10.698 -3.878 3.082 1.00 0.00 H new ATOM 0 HA GLU A 66 13.209 -3.984 1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.360 -4.389 0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 66 11.773 -4.717 -0.162 1.00 0.00 H new ATOM 0 HG2 GLU A 66 12.559 -6.366 1.522 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.141 -6.041 2.499 1.00 0.00 H new ATOM 968 N PHE A 67 11.243 -1.520 0.861 1.00 0.00 N ATOM 969 CA PHE A 67 11.229 -0.260 0.121 1.00 0.00 C ATOM 970 C PHE A 67 12.171 0.763 0.756 1.00 0.00 C ATOM 971 O PHE A 67 13.019 1.340 0.073 1.00 0.00 O ATOM 972 CB PHE A 67 9.800 0.292 0.033 1.00 0.00 C ATOM 973 CG PHE A 67 9.723 1.734 -0.383 1.00 0.00 C ATOM 974 CD1 PHE A 67 10.366 2.185 -1.526 1.00 0.00 C ATOM 975 CD2 PHE A 67 9.005 2.640 0.378 1.00 0.00 C ATOM 976 CE1 PHE A 67 10.293 3.513 -1.898 1.00 0.00 C ATOM 977 CE2 PHE A 67 8.928 3.966 0.014 1.00 0.00 C ATOM 978 CZ PHE A 67 9.573 4.406 -1.127 1.00 0.00 C ATOM 0 H PHE A 67 10.394 -1.708 1.394 1.00 0.00 H new ATOM 0 HA PHE A 67 11.586 -0.455 -0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 67 9.233 -0.310 -0.676 1.00 0.00 H new ATOM 0 HB3 PHE A 67 9.318 0.179 1.004 1.00 0.00 H new ATOM 0 HD1 PHE A 67 10.930 1.491 -2.131 1.00 0.00 H new ATOM 0 HD2 PHE A 67 8.498 2.302 1.270 1.00 0.00 H new ATOM 0 HE1 PHE A 67 10.798 3.853 -2.790 1.00 0.00 H new ATOM 0 HE2 PHE A 67 8.365 4.661 0.619 1.00 0.00 H new ATOM 0 HZ PHE A 67 9.514 5.445 -1.415 1.00 0.00 H new ATOM 988 N LEU A 68 12.031 0.978 2.061 1.00 0.00 N ATOM 989 CA LEU A 68 12.875 1.915 2.779 1.00 0.00 C ATOM 990 C LEU A 68 14.308 1.424 2.777 1.00 0.00 C ATOM 991 O LEU A 68 15.248 2.198 2.960 1.00 0.00 O ATOM 992 CB LEU A 68 12.372 2.079 4.212 1.00 0.00 C ATOM 993 CG LEU A 68 11.051 2.838 4.353 1.00 0.00 C ATOM 994 CD1 LEU A 68 9.962 2.216 3.500 1.00 0.00 C ATOM 995 CD2 LEU A 68 10.622 2.877 5.806 1.00 0.00 C ATOM 0 H LEU A 68 11.335 0.510 2.642 1.00 0.00 H new ATOM 0 HA LEU A 68 12.836 2.884 2.282 1.00 0.00 H new ATOM 0 HB2 LEU A 68 12.254 1.090 4.655 1.00 0.00 H new ATOM 0 HB3 LEU A 68 13.135 2.598 4.791 1.00 0.00 H new ATOM 0 HG LEU A 68 11.210 3.857 4.001 1.00 0.00 H new ATOM 0 HD11 LEU A 68 9.037 2.779 3.623 1.00 0.00 H new ATOM 0 HD12 LEU A 68 10.263 2.238 2.453 1.00 0.00 H new ATOM 0 HD13 LEU A 68 9.802 1.183 3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 68 9.681 3.420 5.893 1.00 0.00 H new ATOM 0 HD22 LEU A 68 10.489 1.859 6.174 1.00 0.00 H new ATOM 0 HD23 LEU A 68 11.387 3.380 6.398 1.00 0.00 H new ATOM 1007 N GLN A 69 14.458 0.124 2.560 1.00 0.00 N ATOM 1008 CA GLN A 69 15.764 -0.506 2.518 1.00 0.00 C ATOM 1009 C GLN A 69 16.686 0.282 1.597 1.00 0.00 C ATOM 1010 O GLN A 69 17.851 0.517 1.918 1.00 0.00 O ATOM 1011 CB GLN A 69 15.625 -1.944 2.023 1.00 0.00 C ATOM 1012 CG GLN A 69 16.817 -2.815 2.344 1.00 0.00 C ATOM 1013 CD GLN A 69 16.977 -3.055 3.832 1.00 0.00 C ATOM 1014 OE1 GLN A 69 16.115 -3.658 4.471 1.00 0.00 O ATOM 1015 NE2 GLN A 69 18.080 -2.577 4.394 1.00 0.00 N ATOM 0 H GLN A 69 13.680 -0.518 2.409 1.00 0.00 H new ATOM 0 HA GLN A 69 16.194 -0.517 3.520 1.00 0.00 H new ATOM 0 HB2 GLN A 69 14.733 -2.387 2.466 1.00 0.00 H new ATOM 0 HB3 GLN A 69 15.474 -1.934 0.944 1.00 0.00 H new ATOM 0 HG2 GLN A 69 16.711 -3.773 1.834 1.00 0.00 H new ATOM 0 HG3 GLN A 69 17.721 -2.346 1.956 1.00 0.00 H new ATOM 0 HE21 GLN A 69 18.769 -2.083 3.826 1.00 0.00 H new ATOM 0 HE22 GLN A 69 18.239 -2.704 5.394 1.00 0.00 H new ATOM 1024 N SER A 70 16.141 0.709 0.460 1.00 0.00 N ATOM 1025 CA SER A 70 16.899 1.498 -0.500 1.00 0.00 C ATOM 1026 C SER A 70 17.327 2.811 0.142 1.00 0.00 C ATOM 1027 O SER A 70 18.481 3.225 0.023 1.00 0.00 O ATOM 1028 CB SER A 70 16.061 1.768 -1.751 1.00 0.00 C ATOM 1029 OG SER A 70 15.679 0.558 -2.381 1.00 0.00 O ATOM 0 H SER A 70 15.177 0.520 0.184 1.00 0.00 H new ATOM 0 HA SER A 70 17.786 0.939 -0.797 1.00 0.00 H new ATOM 0 HB2 SER A 70 15.172 2.337 -1.481 1.00 0.00 H new ATOM 0 HB3 SER A 70 16.631 2.381 -2.449 1.00 0.00 H new ATOM 0 HG SER A 70 15.143 0.758 -3.177 1.00 0.00 H new ATOM 1035 N GLN A 71 16.390 3.450 0.842 1.00 0.00 N ATOM 1036 CA GLN A 71 16.674 4.704 1.529 1.00 0.00 C ATOM 1037 C GLN A 71 17.575 4.443 2.736 1.00 0.00 C ATOM 1038 O GLN A 71 18.651 3.862 2.594 1.00 0.00 O ATOM 1039 CB GLN A 71 15.371 5.389 1.962 1.00 0.00 C ATOM 1040 CG GLN A 71 14.601 6.050 0.825 1.00 0.00 C ATOM 1041 CD GLN A 71 14.168 5.074 -0.254 1.00 0.00 C ATOM 1042 OE1 GLN A 71 14.992 4.528 -0.986 1.00 0.00 O ATOM 1043 NE2 GLN A 71 12.863 4.851 -0.357 1.00 0.00 N ATOM 0 H GLN A 71 15.431 3.119 0.947 1.00 0.00 H new ATOM 0 HA GLN A 71 17.194 5.372 0.842 1.00 0.00 H new ATOM 0 HB2 GLN A 71 14.727 4.650 2.439 1.00 0.00 H new ATOM 0 HB3 GLN A 71 15.603 6.143 2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 71 13.720 6.545 1.232 1.00 0.00 H new ATOM 0 HG3 GLN A 71 15.223 6.824 0.376 1.00 0.00 H new ATOM 0 HE21 GLN A 71 12.214 5.325 0.271 1.00 0.00 H new ATOM 0 HE22 GLN A 71 12.510 4.206 -1.064 1.00 0.00 H new ATOM 1270 N GLN B 5 2.493 -10.652 2.531 1.00 0.00 N ATOM 1271 CA GLN B 5 2.170 -9.724 3.612 1.00 0.00 C ATOM 1272 C GLN B 5 0.744 -9.191 3.494 1.00 0.00 C ATOM 1273 O GLN B 5 0.028 -9.107 4.490 1.00 0.00 O ATOM 1274 CB GLN B 5 3.161 -8.563 3.622 1.00 0.00 C ATOM 1275 CG GLN B 5 4.574 -8.969 4.004 1.00 0.00 C ATOM 1276 CD GLN B 5 4.652 -9.560 5.399 1.00 0.00 C ATOM 1277 OE1 GLN B 5 5.319 -8.853 6.302 1.00 0.00 O flip ATOM 1278 NE2 GLN B 5 4.109 -10.632 5.665 1.00 0.00 N flip ATOM 0 HA GLN B 5 2.244 -10.273 4.551 1.00 0.00 H new ATOM 0 HB2 GLN B 5 3.179 -8.104 2.634 1.00 0.00 H new ATOM 0 HB3 GLN B 5 2.810 -7.803 4.320 1.00 0.00 H new ATOM 0 HG2 GLN B 5 4.947 -9.697 3.283 1.00 0.00 H new ATOM 0 HG3 GLN B 5 5.227 -8.098 3.945 1.00 0.00 H new ATOM 0 HE21 GLN B 5 3.606 -11.143 4.939 1.00 0.00 H new ATOM 0 HE22 GLN B 5 4.162 -11.010 6.611 1.00 0.00 H new ATOM 1287 N THR B 6 0.351 -8.829 2.274 1.00 0.00 N ATOM 1288 CA THR B 6 -0.986 -8.294 1.998 1.00 0.00 C ATOM 1289 C THR B 6 -1.232 -6.971 2.715 1.00 0.00 C ATOM 1290 O THR B 6 -0.771 -6.756 3.836 1.00 0.00 O ATOM 1291 CB THR B 6 -2.109 -9.278 2.393 1.00 0.00 C ATOM 1292 OG1 THR B 6 -2.265 -9.317 3.817 1.00 0.00 O ATOM 1293 CG2 THR B 6 -1.808 -10.673 1.879 1.00 0.00 C ATOM 0 H THR B 6 0.947 -8.897 1.449 1.00 0.00 H new ATOM 0 HA THR B 6 -1.014 -8.136 0.920 1.00 0.00 H new ATOM 0 HB THR B 6 -3.036 -8.926 1.940 1.00 0.00 H new ATOM 0 HG1 THR B 6 -1.465 -9.712 4.223 1.00 0.00 H new ATOM 0 HG21 THR B 6 -2.612 -11.349 2.169 1.00 0.00 H new ATOM 0 HG22 THR B 6 -1.727 -10.651 0.792 1.00 0.00 H new ATOM 0 HG23 THR B 6 -0.868 -11.023 2.306 1.00 0.00 H new ATOM 1301 N ALA B 7 -1.985 -6.094 2.060 1.00 0.00 N ATOM 1302 CA ALA B 7 -2.326 -4.795 2.623 1.00 0.00 C ATOM 1303 C ALA B 7 -3.734 -4.401 2.206 1.00 0.00 C ATOM 1304 O ALA B 7 -4.010 -4.221 1.020 1.00 0.00 O ATOM 1305 CB ALA B 7 -1.332 -3.730 2.173 1.00 0.00 C ATOM 0 H ALA B 7 -2.373 -6.262 1.132 1.00 0.00 H new ATOM 0 HA ALA B 7 -2.281 -4.870 3.709 1.00 0.00 H new ATOM 0 HB1 ALA B 7 -1.608 -2.769 2.606 1.00 0.00 H new ATOM 0 HB2 ALA B 7 -0.330 -4.004 2.505 1.00 0.00 H new ATOM 0 HB3 ALA B 7 -1.346 -3.655 1.086 1.00 0.00 H new ATOM 1311 N ARG B 8 -4.626 -4.271 3.182 1.00 0.00 N ATOM 1312 CA ARG B 8 -6.003 -3.900 2.894 1.00 0.00 C ATOM 1313 C ARG B 8 -6.048 -2.546 2.203 1.00 0.00 C ATOM 1314 O ARG B 8 -5.741 -1.518 2.807 1.00 0.00 O ATOM 1315 CB ARG B 8 -6.833 -3.874 4.178 1.00 0.00 C ATOM 1316 CG ARG B 8 -6.919 -5.225 4.868 1.00 0.00 C ATOM 1317 CD ARG B 8 -7.793 -5.168 6.110 1.00 0.00 C ATOM 1318 NE ARG B 8 -7.276 -4.231 7.102 1.00 0.00 N ATOM 1319 CZ ARG B 8 -7.859 -4.001 8.276 1.00 0.00 C ATOM 1320 NH1 ARG B 8 -8.975 -4.640 8.603 1.00 0.00 N ATOM 1321 NH2 ARG B 8 -7.322 -3.135 9.125 1.00 0.00 N ATOM 0 H ARG B 8 -4.421 -4.416 4.171 1.00 0.00 H new ATOM 0 HA ARG B 8 -6.431 -4.647 2.226 1.00 0.00 H new ATOM 0 HB2 ARG B 8 -6.400 -3.149 4.867 1.00 0.00 H new ATOM 0 HB3 ARG B 8 -7.840 -3.529 3.944 1.00 0.00 H new ATOM 0 HG2 ARG B 8 -7.321 -5.963 4.174 1.00 0.00 H new ATOM 0 HG3 ARG B 8 -5.918 -5.558 5.143 1.00 0.00 H new ATOM 0 HD2 ARG B 8 -8.804 -4.875 5.828 1.00 0.00 H new ATOM 0 HD3 ARG B 8 -7.860 -6.162 6.551 1.00 0.00 H new ATOM 0 HE ARG B 8 -6.419 -3.723 6.883 1.00 0.00 H new ATOM 0 HH11 ARG B 8 -9.388 -5.310 7.954 1.00 0.00 H new ATOM 0 HH12 ARG B 8 -9.420 -4.462 9.504 1.00 0.00 H new ATOM 0 HH21 ARG B 8 -6.462 -2.645 8.878 1.00 0.00 H new ATOM 0 HH22 ARG B 8 -7.769 -2.959 10.025 1.00 0.00 H new