USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 439 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 17 LYS NZ :NH3+ -133:sc= 1.15 (180deg=-2.36!) USER MOD Single : A 20 LYS NZ :NH3+ 148:sc= 1.15 (180deg=0.704) USER MOD Single : A 21 SER OG : rot 160:sc= -0.803 USER MOD Single : A 24 SER OG : rot -95:sc= 0.629! USER MOD Single : A 27 ASN :FLIP amide:sc= -1.65 F(o=-7.7!,f=-1.6) USER MOD Single : A 32 SER OG : rot 39:sc= -0.031 USER MOD Single : A 33 TYR OH : rot -15:sc= -0.677 USER MOD Single : A 34 GLN : amide:sc= -0.6 K(o=-0.6,f=-5.1!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= -10! C(o=-10!,f=-16!) USER MOD Single : A 40 GLN : amide:sc= -0.597 X(o=-0.6,f=-0.36) USER MOD Single : A 44 SER OG : rot 42:sc= 0.319 USER MOD Single : A 64 ASN :FLIP amide:sc= -0.153 F(o=-2.1!,f=-0.15) USER MOD Single : A 67 MET CE :methyl 163:sc= -0.117 (180deg=-0.611) USER MOD Single : A 70 HIS : +bothHN:sc= 0.231! C(o=0.23!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 202 N VAL A 14 2.836 -5.533 -2.443 1.00 0.00 N ATOM 203 CA VAL A 14 2.554 -4.633 -1.338 1.00 0.00 C ATOM 204 C VAL A 14 1.827 -3.392 -1.827 1.00 0.00 C ATOM 205 O VAL A 14 2.286 -2.704 -2.740 1.00 0.00 O ATOM 206 CB VAL A 14 3.850 -4.210 -0.612 1.00 0.00 C ATOM 207 CG1 VAL A 14 3.543 -3.271 0.545 1.00 0.00 C ATOM 208 CG2 VAL A 14 4.616 -5.431 -0.122 1.00 0.00 C ATOM 0 HA VAL A 14 1.918 -5.173 -0.636 1.00 0.00 H new ATOM 0 HB VAL A 14 4.477 -3.675 -1.326 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.472 -2.988 1.040 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.046 -2.378 0.167 1.00 0.00 H new ATOM 0 HG13 VAL A 14 2.890 -3.774 1.259 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.525 -5.110 0.386 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.993 -5.997 0.571 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.878 -6.061 -0.972 1.00 0.00 H new ATOM 218 N VAL A 15 0.685 -3.131 -1.212 1.00 0.00 N ATOM 219 CA VAL A 15 -0.145 -1.995 -1.565 1.00 0.00 C ATOM 220 C VAL A 15 0.463 -0.697 -1.077 1.00 0.00 C ATOM 221 O VAL A 15 0.823 -0.557 0.094 1.00 0.00 O ATOM 222 CB VAL A 15 -1.581 -2.155 -1.004 1.00 0.00 C ATOM 223 CG1 VAL A 15 -1.573 -2.314 0.511 1.00 0.00 C ATOM 224 CG2 VAL A 15 -2.457 -0.983 -1.418 1.00 0.00 C ATOM 0 H VAL A 15 0.309 -3.701 -0.455 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.200 -1.961 -2.653 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.002 -3.066 -1.430 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.596 -2.424 0.871 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -0.997 -3.199 0.781 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.121 -1.433 0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -3.460 -1.117 -1.013 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -2.031 -0.057 -1.033 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.509 -0.934 -2.506 1.00 0.00 H new ATOM 234 N LEU A 16 0.613 0.230 -1.998 1.00 0.00 N ATOM 235 CA LEU A 16 1.024 1.565 -1.662 1.00 0.00 C ATOM 236 C LEU A 16 0.161 2.564 -2.413 1.00 0.00 C ATOM 237 O LEU A 16 0.186 2.627 -3.639 1.00 0.00 O ATOM 238 CB LEU A 16 2.507 1.776 -1.974 1.00 0.00 C ATOM 239 CG LEU A 16 3.073 3.069 -1.400 1.00 0.00 C ATOM 240 CD1 LEU A 16 4.525 2.897 -0.989 1.00 0.00 C ATOM 241 CD2 LEU A 16 2.943 4.214 -2.397 1.00 0.00 C ATOM 0 H LEU A 16 0.453 0.076 -2.994 1.00 0.00 H new ATOM 0 HA LEU A 16 0.892 1.718 -0.591 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.076 0.934 -1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.646 1.777 -3.055 1.00 0.00 H new ATOM 0 HG LEU A 16 2.490 3.315 -0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.902 3.836 -0.583 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.598 2.118 -0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.118 2.614 -1.858 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.355 5.124 -1.961 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.490 3.968 -3.307 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.891 4.370 -2.637 1.00 0.00 H new ATOM 253 N LYS A 17 -0.613 3.332 -1.674 1.00 0.00 N ATOM 254 CA LYS A 17 -1.514 4.294 -2.276 1.00 0.00 C ATOM 255 C LYS A 17 -0.954 5.707 -2.111 1.00 0.00 C ATOM 256 O LYS A 17 -0.382 6.040 -1.072 1.00 0.00 O ATOM 257 CB LYS A 17 -2.917 4.175 -1.658 1.00 0.00 C ATOM 258 CG LYS A 17 -3.490 2.760 -1.685 1.00 0.00 C ATOM 259 CD LYS A 17 -4.800 2.682 -0.919 1.00 0.00 C ATOM 260 CE LYS A 17 -5.394 1.275 -0.922 1.00 0.00 C ATOM 261 NZ LYS A 17 -5.914 0.859 -2.254 1.00 0.00 N ATOM 0 H LYS A 17 -0.636 3.309 -0.655 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.601 4.083 -3.342 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.878 4.520 -0.625 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.595 4.841 -2.191 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.651 2.450 -2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.771 2.065 -1.252 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.635 3.002 0.110 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.516 3.377 -1.358 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.632 0.566 -0.599 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.203 1.228 -0.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.861 0.443 -2.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -5.972 1.689 -2.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.273 0.155 -2.672 1.00 0.00 H new ATOM 275 N LEU A 18 -1.138 6.524 -3.136 1.00 0.00 N ATOM 276 CA LEU A 18 -0.588 7.872 -3.188 1.00 0.00 C ATOM 277 C LEU A 18 -1.677 8.873 -2.842 1.00 0.00 C ATOM 278 O LEU A 18 -2.753 8.861 -3.441 1.00 0.00 O ATOM 279 CB LEU A 18 -0.030 8.117 -4.607 1.00 0.00 C ATOM 280 CG LEU A 18 -0.273 9.497 -5.245 1.00 0.00 C ATOM 281 CD1 LEU A 18 0.545 10.591 -4.585 1.00 0.00 C ATOM 282 CD2 LEU A 18 0.050 9.439 -6.727 1.00 0.00 C ATOM 0 H LEU A 18 -1.678 6.269 -3.963 1.00 0.00 H new ATOM 0 HA LEU A 18 0.220 7.991 -2.466 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.046 7.946 -4.578 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.455 7.362 -5.269 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.325 9.744 -5.098 1.00 0.00 H new ATOM 0 HD11 LEU A 18 0.338 11.544 -5.071 1.00 0.00 H new ATOM 0 HD12 LEU A 18 0.280 10.657 -3.530 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.606 10.359 -4.679 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.123 10.417 -7.176 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.095 9.158 -6.861 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.589 8.700 -7.210 1.00 0.00 H new ATOM 294 N TRP A 19 -1.407 9.712 -1.853 1.00 0.00 N ATOM 295 CA TRP A 19 -2.382 10.676 -1.378 1.00 0.00 C ATOM 296 C TRP A 19 -1.877 12.096 -1.602 1.00 0.00 C ATOM 297 O TRP A 19 -0.832 12.298 -2.214 1.00 0.00 O ATOM 298 CB TRP A 19 -2.659 10.481 0.110 1.00 0.00 C ATOM 299 CG TRP A 19 -2.759 9.057 0.555 1.00 0.00 C ATOM 300 CD1 TRP A 19 -1.816 8.372 1.253 1.00 0.00 C ATOM 301 CD2 TRP A 19 -3.841 8.145 0.344 1.00 0.00 C ATOM 302 NE1 TRP A 19 -2.268 7.119 1.556 1.00 0.00 N ATOM 303 CE2 TRP A 19 -3.500 6.949 0.999 1.00 0.00 C ATOM 304 CE3 TRP A 19 -5.067 8.220 -0.315 1.00 0.00 C ATOM 305 CZ2 TRP A 19 -4.339 5.845 1.026 1.00 0.00 C ATOM 306 CZ3 TRP A 19 -5.891 7.114 -0.300 1.00 0.00 C ATOM 307 CH2 TRP A 19 -5.528 5.944 0.371 1.00 0.00 C ATOM 0 H TRP A 19 -0.513 9.742 -1.362 1.00 0.00 H new ATOM 0 HA TRP A 19 -3.303 10.519 -1.939 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -1.867 10.968 0.678 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -3.590 10.990 0.360 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -0.848 8.762 1.529 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -1.766 6.424 2.109 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -5.365 9.124 -0.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -4.060 4.941 1.547 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -6.838 7.154 -0.818 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -6.204 5.102 0.370 1.00 0.00 H new ATOM 318 N LYS A 20 -2.617 13.075 -1.102 1.00 0.00 N ATOM 319 CA LYS A 20 -2.220 14.470 -1.240 1.00 0.00 C ATOM 320 C LYS A 20 -1.093 14.837 -0.277 1.00 0.00 C ATOM 321 O LYS A 20 -0.294 15.731 -0.551 1.00 0.00 O ATOM 322 CB LYS A 20 -3.441 15.397 -1.054 1.00 0.00 C ATOM 323 CG LYS A 20 -4.214 15.243 0.269 1.00 0.00 C ATOM 324 CD LYS A 20 -3.500 15.921 1.437 1.00 0.00 C ATOM 325 CE LYS A 20 -4.465 16.445 2.498 1.00 0.00 C ATOM 326 NZ LYS A 20 -5.138 15.363 3.265 1.00 0.00 N ATOM 0 H LYS A 20 -3.492 12.931 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.832 14.609 -2.249 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.103 16.430 -1.135 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.133 15.222 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.211 15.670 0.157 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.344 14.184 0.491 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.812 15.212 1.897 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.899 16.748 1.059 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.920 17.087 3.190 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.222 17.065 2.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.319 15.687 4.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.040 15.122 2.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.526 14.522 3.289 1.00 0.00 H new ATOM 340 N SER A 21 -1.025 14.139 0.838 1.00 0.00 N ATOM 341 CA SER A 21 -0.038 14.438 1.857 1.00 0.00 C ATOM 342 C SER A 21 1.123 13.458 1.797 1.00 0.00 C ATOM 343 O SER A 21 2.288 13.853 1.854 1.00 0.00 O ATOM 344 CB SER A 21 -0.707 14.400 3.224 1.00 0.00 C ATOM 345 OG SER A 21 -1.694 13.382 3.264 1.00 0.00 O ATOM 0 H SER A 21 -1.643 13.359 1.063 1.00 0.00 H new ATOM 0 HA SER A 21 0.368 15.434 1.680 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.041 14.221 3.997 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.163 15.366 3.440 1.00 0.00 H new ATOM 0 HG SER A 21 -1.885 13.148 4.196 1.00 0.00 H new ATOM 351 N GLY A 22 0.805 12.182 1.664 1.00 0.00 N ATOM 352 CA GLY A 22 1.834 11.174 1.631 1.00 0.00 C ATOM 353 C GLY A 22 1.362 9.887 1.003 1.00 0.00 C ATOM 354 O GLY A 22 0.531 9.900 0.100 1.00 0.00 O ATOM 0 H GLY A 22 -0.148 11.828 1.578 1.00 0.00 H new ATOM 0 HA2 GLY A 22 2.691 11.553 1.075 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.176 10.975 2.647 1.00 0.00 H new ATOM 358 N PHE A 23 1.891 8.778 1.481 1.00 0.00 N ATOM 359 CA PHE A 23 1.550 7.472 0.945 1.00 0.00 C ATOM 360 C PHE A 23 1.263 6.499 2.074 1.00 0.00 C ATOM 361 O PHE A 23 1.784 6.645 3.174 1.00 0.00 O ATOM 362 CB PHE A 23 2.692 6.936 0.074 1.00 0.00 C ATOM 363 CG PHE A 23 3.993 6.780 0.816 1.00 0.00 C ATOM 364 CD1 PHE A 23 4.267 5.632 1.547 1.00 0.00 C ATOM 365 CD2 PHE A 23 4.938 7.790 0.793 1.00 0.00 C ATOM 366 CE1 PHE A 23 5.454 5.502 2.234 1.00 0.00 C ATOM 367 CE2 PHE A 23 6.126 7.663 1.478 1.00 0.00 C ATOM 368 CZ PHE A 23 6.384 6.519 2.200 1.00 0.00 C ATOM 0 H PHE A 23 2.565 8.754 2.246 1.00 0.00 H new ATOM 0 HA PHE A 23 0.656 7.575 0.329 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.401 5.970 -0.339 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.843 7.611 -0.769 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.542 4.832 1.577 1.00 0.00 H new ATOM 0 HD2 PHE A 23 4.741 8.691 0.230 1.00 0.00 H new ATOM 0 HE1 PHE A 23 5.656 4.604 2.799 1.00 0.00 H new ATOM 0 HE2 PHE A 23 6.855 8.460 1.449 1.00 0.00 H new ATOM 0 HZ PHE A 23 7.314 6.419 2.739 1.00 0.00 H new ATOM 378 N SER A 24 0.424 5.524 1.804 1.00 0.00 N ATOM 379 CA SER A 24 0.168 4.466 2.757 1.00 0.00 C ATOM 380 C SER A 24 0.466 3.132 2.132 1.00 0.00 C ATOM 381 O SER A 24 0.345 2.956 0.922 1.00 0.00 O ATOM 382 CB SER A 24 -1.273 4.508 3.224 1.00 0.00 C ATOM 383 OG SER A 24 -2.144 4.306 2.132 1.00 0.00 O ATOM 0 H SER A 24 -0.094 5.441 0.929 1.00 0.00 H new ATOM 0 HA SER A 24 0.817 4.611 3.621 1.00 0.00 H new ATOM 0 HB2 SER A 24 -1.441 3.740 3.980 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.483 5.469 3.694 1.00 0.00 H new ATOM 0 HG SER A 24 -2.430 5.173 1.777 1.00 0.00 H new ATOM 389 N LEU A 25 0.817 2.197 2.973 1.00 0.00 N ATOM 390 CA LEU A 25 1.375 0.954 2.537 1.00 0.00 C ATOM 391 C LEU A 25 1.004 -0.134 3.528 1.00 0.00 C ATOM 392 O LEU A 25 0.408 0.164 4.560 1.00 0.00 O ATOM 393 CB LEU A 25 2.904 1.088 2.332 1.00 0.00 C ATOM 394 CG LEU A 25 3.754 1.722 3.460 1.00 0.00 C ATOM 395 CD1 LEU A 25 5.201 1.756 3.018 1.00 0.00 C ATOM 396 CD2 LEU A 25 3.326 3.139 3.827 1.00 0.00 C ATOM 0 H LEU A 25 0.722 2.281 3.985 1.00 0.00 H new ATOM 0 HA LEU A 25 0.961 0.674 1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.300 0.091 2.141 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.066 1.674 1.427 1.00 0.00 H new ATOM 0 HG LEU A 25 3.610 1.105 4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.811 2.201 3.804 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.545 0.741 2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.290 2.351 2.109 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.966 3.518 4.624 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.415 3.784 2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.291 3.130 4.167 1.00 0.00 H new ATOM 408 N ASP A 26 1.306 -1.385 3.231 1.00 0.00 N ATOM 409 CA ASP A 26 0.949 -2.467 4.152 1.00 0.00 C ATOM 410 C ASP A 26 1.682 -2.283 5.484 1.00 0.00 C ATOM 411 O ASP A 26 1.222 -2.715 6.541 1.00 0.00 O ATOM 412 CB ASP A 26 1.284 -3.835 3.549 1.00 0.00 C ATOM 413 CG ASP A 26 0.756 -4.983 4.392 1.00 0.00 C ATOM 414 OD1 ASP A 26 -0.417 -5.377 4.201 1.00 0.00 O ATOM 415 OD2 ASP A 26 1.501 -5.495 5.253 1.00 0.00 O ATOM 0 H ASP A 26 1.787 -1.681 2.381 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.126 -2.428 4.326 1.00 0.00 H new ATOM 0 HB2 ASP A 26 0.862 -3.900 2.546 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.365 -3.930 3.447 1.00 0.00 H new ATOM 420 N ASN A 27 2.802 -1.580 5.413 1.00 0.00 N ATOM 421 CA ASN A 27 3.702 -1.406 6.548 1.00 0.00 C ATOM 422 C ASN A 27 3.223 -0.304 7.489 1.00 0.00 C ATOM 423 O ASN A 27 3.676 -0.217 8.631 1.00 0.00 O ATOM 424 CB ASN A 27 5.099 -1.053 6.037 1.00 0.00 C ATOM 425 CG ASN A 27 5.460 -1.822 4.785 1.00 0.00 C ATOM 426 OD1 ASN A 27 5.139 -1.256 3.627 1.00 0.00 O flip ATOM 427 ND2 ASN A 27 6.016 -2.915 4.852 1.00 0.00 N flip ATOM 0 H ASN A 27 3.116 -1.111 4.563 1.00 0.00 H new ATOM 0 HA ASN A 27 3.721 -2.343 7.105 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.150 0.016 5.832 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.833 -1.264 6.815 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.246 -3.315 5.762 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.248 -3.422 3.998 1.00 0.00 H new ATOM 434 N GLY A 28 2.326 0.545 7.005 1.00 0.00 N ATOM 435 CA GLY A 28 1.865 1.667 7.802 1.00 0.00 C ATOM 436 C GLY A 28 0.826 2.502 7.086 1.00 0.00 C ATOM 437 O GLY A 28 0.636 2.368 5.875 1.00 0.00 O ATOM 0 H GLY A 28 1.909 0.478 6.076 1.00 0.00 H new ATOM 0 HA2 GLY A 28 1.446 1.296 8.737 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.716 2.297 8.062 1.00 0.00 H new ATOM 441 N GLU A 29 0.145 3.356 7.830 1.00 0.00 N ATOM 442 CA GLU A 29 -0.903 4.193 7.261 1.00 0.00 C ATOM 443 C GLU A 29 -0.322 5.354 6.455 1.00 0.00 C ATOM 444 O GLU A 29 0.846 5.328 6.067 1.00 0.00 O ATOM 445 CB GLU A 29 -1.843 4.705 8.358 1.00 0.00 C ATOM 446 CG GLU A 29 -2.627 3.596 9.041 1.00 0.00 C ATOM 447 CD GLU A 29 -3.684 4.110 9.996 1.00 0.00 C ATOM 448 OE1 GLU A 29 -3.336 4.494 11.129 1.00 0.00 O ATOM 449 OE2 GLU A 29 -4.875 4.116 9.618 1.00 0.00 O ATOM 0 H GLU A 29 0.297 3.490 8.830 1.00 0.00 H new ATOM 0 HA GLU A 29 -1.481 3.576 6.573 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.260 5.242 9.106 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -2.541 5.421 7.924 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -3.104 2.977 8.281 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.935 2.955 9.587 1.00 0.00 H new ATOM 456 N LEU A 30 -1.149 6.355 6.187 1.00 0.00 N ATOM 457 CA LEU A 30 -0.765 7.477 5.344 1.00 0.00 C ATOM 458 C LEU A 30 0.393 8.257 5.979 1.00 0.00 C ATOM 459 O LEU A 30 0.239 8.904 7.018 1.00 0.00 O ATOM 460 CB LEU A 30 -2.011 8.356 5.102 1.00 0.00 C ATOM 461 CG LEU A 30 -1.899 9.505 4.085 1.00 0.00 C ATOM 462 CD1 LEU A 30 -3.239 10.172 3.876 1.00 0.00 C ATOM 463 CD2 LEU A 30 -0.899 10.549 4.496 1.00 0.00 C ATOM 0 H LEU A 30 -2.102 6.412 6.547 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.401 7.123 4.379 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.822 7.703 4.780 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.308 8.785 6.059 1.00 0.00 H new ATOM 0 HG LEU A 30 -1.556 9.051 3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.134 10.981 3.153 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.955 9.441 3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.596 10.576 4.823 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -0.862 11.335 3.741 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -1.194 10.979 5.453 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.086 10.092 4.592 1.00 0.00 H new ATOM 475 N ARG A 31 1.553 8.166 5.342 1.00 0.00 N ATOM 476 CA ARG A 31 2.750 8.870 5.774 1.00 0.00 C ATOM 477 C ARG A 31 3.121 9.962 4.771 1.00 0.00 C ATOM 478 O ARG A 31 3.419 9.668 3.614 1.00 0.00 O ATOM 479 CB ARG A 31 3.910 7.887 5.917 1.00 0.00 C ATOM 480 CG ARG A 31 3.902 7.097 7.212 1.00 0.00 C ATOM 481 CD ARG A 31 5.157 6.248 7.341 1.00 0.00 C ATOM 482 NE ARG A 31 5.323 5.708 8.686 1.00 0.00 N ATOM 483 CZ ARG A 31 6.471 5.739 9.361 1.00 0.00 C ATOM 484 NH1 ARG A 31 7.545 6.312 8.828 1.00 0.00 N ATOM 485 NH2 ARG A 31 6.550 5.214 10.574 1.00 0.00 N ATOM 0 H ARG A 31 1.689 7.598 4.506 1.00 0.00 H new ATOM 0 HA ARG A 31 2.549 9.334 6.739 1.00 0.00 H new ATOM 0 HB2 ARG A 31 3.886 7.190 5.079 1.00 0.00 H new ATOM 0 HB3 ARG A 31 4.848 8.437 5.846 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.832 7.780 8.058 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.021 6.457 7.246 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.113 5.427 6.625 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.028 6.850 7.083 1.00 0.00 H new ATOM 0 HE ARG A 31 4.513 5.282 9.136 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.492 6.730 7.899 1.00 0.00 H new ATOM 0 HH12 ARG A 31 8.422 6.334 9.348 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.729 4.782 10.997 1.00 0.00 H new ATOM 0 HH22 ARG A 31 7.432 5.241 11.085 1.00 0.00 H new ATOM 499 N SER A 32 3.099 11.211 5.229 1.00 0.00 N ATOM 500 CA SER A 32 3.376 12.377 4.387 1.00 0.00 C ATOM 501 C SER A 32 4.746 12.298 3.699 1.00 0.00 C ATOM 502 O SER A 32 5.711 11.767 4.252 1.00 0.00 O ATOM 503 CB SER A 32 3.285 13.648 5.238 1.00 0.00 C ATOM 504 OG SER A 32 3.712 14.790 4.515 1.00 0.00 O ATOM 0 H SER A 32 2.888 11.446 6.199 1.00 0.00 H new ATOM 0 HA SER A 32 2.628 12.398 3.595 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.257 13.791 5.571 1.00 0.00 H new ATOM 0 HB3 SER A 32 3.897 13.533 6.132 1.00 0.00 H new ATOM 0 HG SER A 32 3.393 14.730 3.590 1.00 0.00 H new ATOM 510 N TYR A 33 4.807 12.858 2.486 1.00 0.00 N ATOM 511 CA TYR A 33 6.017 12.845 1.663 1.00 0.00 C ATOM 512 C TYR A 33 7.080 13.787 2.216 1.00 0.00 C ATOM 513 O TYR A 33 8.230 13.767 1.774 1.00 0.00 O ATOM 514 CB TYR A 33 5.688 13.255 0.221 1.00 0.00 C ATOM 515 CG TYR A 33 4.750 12.311 -0.491 1.00 0.00 C ATOM 516 CD1 TYR A 33 5.082 10.976 -0.643 1.00 0.00 C ATOM 517 CD2 TYR A 33 3.530 12.750 -0.999 1.00 0.00 C ATOM 518 CE1 TYR A 33 4.236 10.101 -1.285 1.00 0.00 C ATOM 519 CE2 TYR A 33 2.672 11.876 -1.644 1.00 0.00 C ATOM 520 CZ TYR A 33 3.037 10.549 -1.780 1.00 0.00 C ATOM 521 OH TYR A 33 2.199 9.664 -2.405 1.00 0.00 O ATOM 0 H TYR A 33 4.017 13.333 2.049 1.00 0.00 H new ATOM 0 HA TYR A 33 6.408 11.828 1.679 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.245 14.251 0.230 1.00 0.00 H new ATOM 0 HB3 TYR A 33 6.616 13.324 -0.346 1.00 0.00 H new ATOM 0 HD1 TYR A 33 6.021 10.615 -0.251 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.249 13.787 -0.888 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.515 9.064 -1.399 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.729 12.226 -2.036 1.00 0.00 H new ATOM 0 HH TYR A 33 2.692 8.846 -2.624 1.00 0.00 H new ATOM 531 N GLN A 34 6.686 14.615 3.170 1.00 0.00 N ATOM 532 CA GLN A 34 7.587 15.594 3.763 1.00 0.00 C ATOM 533 C GLN A 34 8.536 14.923 4.752 1.00 0.00 C ATOM 534 O GLN A 34 9.661 15.379 4.965 1.00 0.00 O ATOM 535 CB GLN A 34 6.773 16.669 4.482 1.00 0.00 C ATOM 536 CG GLN A 34 5.630 17.249 3.654 1.00 0.00 C ATOM 537 CD GLN A 34 6.090 18.080 2.470 1.00 0.00 C ATOM 538 OE1 GLN A 34 7.162 17.858 1.904 1.00 0.00 O ATOM 539 NE2 GLN A 34 5.274 19.045 2.077 1.00 0.00 N ATOM 0 H GLN A 34 5.741 14.629 3.554 1.00 0.00 H new ATOM 0 HA GLN A 34 8.178 16.050 2.969 1.00 0.00 H new ATOM 0 HB2 GLN A 34 6.363 16.246 5.399 1.00 0.00 H new ATOM 0 HB3 GLN A 34 7.441 17.479 4.775 1.00 0.00 H new ATOM 0 HG2 GLN A 34 5.006 16.432 3.292 1.00 0.00 H new ATOM 0 HG3 GLN A 34 5.004 17.867 4.298 1.00 0.00 H new ATOM 0 HE21 GLN A 34 4.394 19.201 2.569 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.525 19.633 1.282 1.00 0.00 H new ATOM 548 N ASP A 35 8.065 13.838 5.348 1.00 0.00 N ATOM 549 CA ASP A 35 8.814 13.120 6.377 1.00 0.00 C ATOM 550 C ASP A 35 10.024 12.395 5.784 1.00 0.00 C ATOM 551 O ASP A 35 9.906 11.678 4.788 1.00 0.00 O ATOM 552 CB ASP A 35 7.894 12.119 7.075 1.00 0.00 C ATOM 553 CG ASP A 35 8.563 11.402 8.228 1.00 0.00 C ATOM 554 OD1 ASP A 35 9.345 10.469 7.973 1.00 0.00 O ATOM 555 OD2 ASP A 35 8.298 11.762 9.393 1.00 0.00 O ATOM 0 H ASP A 35 7.155 13.429 5.135 1.00 0.00 H new ATOM 0 HA ASP A 35 9.183 13.847 7.101 1.00 0.00 H new ATOM 0 HB2 ASP A 35 7.011 12.641 7.443 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.549 11.383 6.348 1.00 0.00 H new ATOM 560 N PRO A 36 11.203 12.563 6.409 1.00 0.00 N ATOM 561 CA PRO A 36 12.467 12.010 5.904 1.00 0.00 C ATOM 562 C PRO A 36 12.611 10.497 6.108 1.00 0.00 C ATOM 563 O PRO A 36 13.524 9.882 5.555 1.00 0.00 O ATOM 564 CB PRO A 36 13.520 12.755 6.721 1.00 0.00 C ATOM 565 CG PRO A 36 12.838 13.064 8.004 1.00 0.00 C ATOM 566 CD PRO A 36 11.398 13.322 7.660 1.00 0.00 C ATOM 0 HA PRO A 36 12.549 12.140 4.825 1.00 0.00 H new ATOM 0 HB2 PRO A 36 14.407 12.142 6.880 1.00 0.00 H new ATOM 0 HB3 PRO A 36 13.847 13.664 6.215 1.00 0.00 H new ATOM 0 HG2 PRO A 36 12.929 12.233 8.703 1.00 0.00 H new ATOM 0 HG3 PRO A 36 13.286 13.934 8.484 1.00 0.00 H new ATOM 0 HD2 PRO A 36 10.729 12.977 8.448 1.00 0.00 H new ATOM 0 HD3 PRO A 36 11.203 14.385 7.519 1.00 0.00 H new ATOM 574 N SER A 37 11.724 9.893 6.889 1.00 0.00 N ATOM 575 CA SER A 37 11.764 8.453 7.096 1.00 0.00 C ATOM 576 C SER A 37 11.013 7.784 5.960 1.00 0.00 C ATOM 577 O SER A 37 11.305 6.656 5.560 1.00 0.00 O ATOM 578 CB SER A 37 11.122 8.087 8.433 1.00 0.00 C ATOM 579 OG SER A 37 11.601 8.921 9.479 1.00 0.00 O ATOM 0 H SER A 37 10.974 10.374 7.385 1.00 0.00 H new ATOM 0 HA SER A 37 12.800 8.114 7.113 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.039 8.181 8.357 1.00 0.00 H new ATOM 0 HB3 SER A 37 11.336 7.045 8.669 1.00 0.00 H new ATOM 0 HG SER A 37 11.173 8.666 10.323 1.00 0.00 H new ATOM 585 N ASN A 38 10.049 8.519 5.437 1.00 0.00 N ATOM 586 CA ASN A 38 9.254 8.067 4.310 1.00 0.00 C ATOM 587 C ASN A 38 10.022 8.299 3.023 1.00 0.00 C ATOM 588 O ASN A 38 9.758 7.663 2.001 1.00 0.00 O ATOM 589 CB ASN A 38 7.921 8.809 4.285 1.00 0.00 C ATOM 590 CG ASN A 38 7.226 8.751 5.626 1.00 0.00 C ATOM 591 OD1 ASN A 38 7.421 7.814 6.401 1.00 0.00 O ATOM 592 ND2 ASN A 38 6.406 9.746 5.911 1.00 0.00 N ATOM 0 H ASN A 38 9.795 9.445 5.781 1.00 0.00 H new ATOM 0 HA ASN A 38 9.052 7.001 4.409 1.00 0.00 H new ATOM 0 HB2 ASN A 38 8.088 9.849 4.006 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.276 8.374 3.521 1.00 0.00 H new ATOM 0 HD21 ASN A 38 5.907 9.757 6.800 1.00 0.00 H new ATOM 0 HD22 ASN A 38 6.272 10.504 5.242 1.00 0.00 H new ATOM 599 N ALA A 39 10.983 9.215 3.088 1.00 0.00 N ATOM 600 CA ALA A 39 11.911 9.439 1.986 1.00 0.00 C ATOM 601 C ALA A 39 12.659 8.152 1.644 1.00 0.00 C ATOM 602 O ALA A 39 13.035 7.936 0.493 1.00 0.00 O ATOM 603 CB ALA A 39 12.892 10.550 2.333 1.00 0.00 C ATOM 0 H ALA A 39 11.139 9.817 3.897 1.00 0.00 H new ATOM 0 HA ALA A 39 11.338 9.746 1.111 1.00 0.00 H new ATOM 0 HB1 ALA A 39 13.577 10.704 1.499 1.00 0.00 H new ATOM 0 HB2 ALA A 39 12.344 11.472 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 39 13.458 10.271 3.221 1.00 0.00 H new ATOM 609 N GLN A 40 12.863 7.303 2.656 1.00 0.00 N ATOM 610 CA GLN A 40 13.464 5.983 2.460 1.00 0.00 C ATOM 611 C GLN A 40 12.705 5.212 1.385 1.00 0.00 C ATOM 612 O GLN A 40 13.295 4.733 0.414 1.00 0.00 O ATOM 613 CB GLN A 40 13.470 5.211 3.791 1.00 0.00 C ATOM 614 CG GLN A 40 13.841 3.731 3.671 1.00 0.00 C ATOM 615 CD GLN A 40 12.648 2.789 3.505 1.00 0.00 C ATOM 616 OE1 GLN A 40 12.735 1.790 2.792 1.00 0.00 O ATOM 617 NE2 GLN A 40 11.551 3.052 4.207 1.00 0.00 N ATOM 0 H GLN A 40 12.618 7.510 3.624 1.00 0.00 H new ATOM 0 HA GLN A 40 14.494 6.103 2.125 1.00 0.00 H new ATOM 0 HB2 GLN A 40 14.172 5.693 4.472 1.00 0.00 H new ATOM 0 HB3 GLN A 40 12.482 5.288 4.244 1.00 0.00 H new ATOM 0 HG2 GLN A 40 14.509 3.605 2.819 1.00 0.00 H new ATOM 0 HG3 GLN A 40 14.399 3.436 4.560 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.507 3.888 4.790 1.00 0.00 H new ATOM 0 HE22 GLN A 40 10.753 2.418 4.163 1.00 0.00 H new ATOM 626 N PHE A 41 11.392 5.116 1.563 1.00 0.00 N ATOM 627 CA PHE A 41 10.532 4.479 0.579 1.00 0.00 C ATOM 628 C PHE A 41 10.653 5.201 -0.746 1.00 0.00 C ATOM 629 O PHE A 41 11.085 4.616 -1.729 1.00 0.00 O ATOM 630 CB PHE A 41 9.072 4.506 1.031 1.00 0.00 C ATOM 631 CG PHE A 41 8.815 3.814 2.336 1.00 0.00 C ATOM 632 CD1 PHE A 41 8.781 2.433 2.404 1.00 0.00 C ATOM 633 CD2 PHE A 41 8.591 4.548 3.493 1.00 0.00 C ATOM 634 CE1 PHE A 41 8.530 1.797 3.600 1.00 0.00 C ATOM 635 CE2 PHE A 41 8.336 3.916 4.692 1.00 0.00 C ATOM 636 CZ PHE A 41 8.305 2.539 4.746 1.00 0.00 C ATOM 0 H PHE A 41 10.901 5.473 2.383 1.00 0.00 H new ATOM 0 HA PHE A 41 10.848 3.441 0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 41 8.749 5.544 1.114 1.00 0.00 H new ATOM 0 HB3 PHE A 41 8.457 4.042 0.260 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.953 1.848 1.512 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.617 5.627 3.454 1.00 0.00 H new ATOM 0 HE1 PHE A 41 8.509 0.718 3.643 1.00 0.00 H new ATOM 0 HE2 PHE A 41 8.161 4.498 5.585 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.105 2.039 5.682 1.00 0.00 H new ATOM 646 N LEU A 42 10.314 6.486 -0.735 1.00 0.00 N ATOM 647 CA LEU A 42 10.274 7.298 -1.945 1.00 0.00 C ATOM 648 C LEU A 42 11.504 7.076 -2.818 1.00 0.00 C ATOM 649 O LEU A 42 11.384 6.674 -3.970 1.00 0.00 O ATOM 650 CB LEU A 42 10.152 8.778 -1.575 1.00 0.00 C ATOM 651 CG LEU A 42 8.871 9.156 -0.847 1.00 0.00 C ATOM 652 CD1 LEU A 42 8.877 10.630 -0.472 1.00 0.00 C ATOM 653 CD2 LEU A 42 7.661 8.825 -1.704 1.00 0.00 C ATOM 0 H LEU A 42 10.059 6.993 0.113 1.00 0.00 H new ATOM 0 HA LEU A 42 9.401 6.992 -2.522 1.00 0.00 H new ATOM 0 HB2 LEU A 42 11.002 9.052 -0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.223 9.372 -2.486 1.00 0.00 H new ATOM 0 HG LEU A 42 8.814 8.575 0.073 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.951 10.877 0.047 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.725 10.836 0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.959 11.235 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.751 9.101 -1.171 1.00 0.00 H new ATOM 0 HD22 LEU A 42 7.715 9.380 -2.640 1.00 0.00 H new ATOM 0 HD23 LEU A 42 7.647 7.756 -1.917 1.00 0.00 H new ATOM 665 N GLU A 43 12.681 7.283 -2.247 1.00 0.00 N ATOM 666 CA GLU A 43 13.920 7.195 -3.003 1.00 0.00 C ATOM 667 C GLU A 43 14.196 5.767 -3.459 1.00 0.00 C ATOM 668 O GLU A 43 14.459 5.541 -4.636 1.00 0.00 O ATOM 669 CB GLU A 43 15.084 7.737 -2.177 1.00 0.00 C ATOM 670 CG GLU A 43 14.940 9.215 -1.854 1.00 0.00 C ATOM 671 CD GLU A 43 15.184 10.112 -3.053 1.00 0.00 C ATOM 672 OE1 GLU A 43 14.420 10.035 -4.038 1.00 0.00 O ATOM 673 OE2 GLU A 43 16.132 10.924 -3.005 1.00 0.00 O ATOM 0 H GLU A 43 12.804 7.513 -1.261 1.00 0.00 H new ATOM 0 HA GLU A 43 13.813 7.808 -3.898 1.00 0.00 H new ATOM 0 HB2 GLU A 43 15.158 7.172 -1.248 1.00 0.00 H new ATOM 0 HB3 GLU A 43 16.015 7.578 -2.721 1.00 0.00 H new ATOM 0 HG2 GLU A 43 13.938 9.400 -1.467 1.00 0.00 H new ATOM 0 HG3 GLU A 43 15.641 9.478 -1.062 1.00 0.00 H new ATOM 680 N SER A 44 14.106 4.804 -2.544 1.00 0.00 N ATOM 681 CA SER A 44 14.370 3.404 -2.880 1.00 0.00 C ATOM 682 C SER A 44 13.404 2.932 -3.965 1.00 0.00 C ATOM 683 O SER A 44 13.793 2.234 -4.901 1.00 0.00 O ATOM 684 CB SER A 44 14.240 2.521 -1.633 1.00 0.00 C ATOM 685 OG SER A 44 15.005 1.334 -1.756 1.00 0.00 O ATOM 0 H SER A 44 13.854 4.965 -1.569 1.00 0.00 H new ATOM 0 HA SER A 44 15.389 3.323 -3.257 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.569 3.078 -0.756 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.192 2.265 -1.474 1.00 0.00 H new ATOM 0 HG SER A 44 15.872 1.544 -2.162 1.00 0.00 H new ATOM 691 N ILE A 45 12.153 3.354 -3.851 1.00 0.00 N ATOM 692 CA ILE A 45 11.133 2.991 -4.820 1.00 0.00 C ATOM 693 C ILE A 45 11.431 3.650 -6.172 1.00 0.00 C ATOM 694 O ILE A 45 11.294 3.018 -7.222 1.00 0.00 O ATOM 695 CB ILE A 45 9.718 3.377 -4.313 1.00 0.00 C ATOM 696 CG1 ILE A 45 9.412 2.647 -2.997 1.00 0.00 C ATOM 697 CG2 ILE A 45 8.657 3.044 -5.349 1.00 0.00 C ATOM 698 CD1 ILE A 45 8.065 2.987 -2.391 1.00 0.00 C ATOM 0 H ILE A 45 11.821 3.950 -3.093 1.00 0.00 H new ATOM 0 HA ILE A 45 11.151 1.909 -4.950 1.00 0.00 H new ATOM 0 HB ILE A 45 9.702 4.453 -4.140 1.00 0.00 H new ATOM 0 HG12 ILE A 45 9.457 1.572 -3.173 1.00 0.00 H new ATOM 0 HG13 ILE A 45 10.192 2.884 -2.274 1.00 0.00 H new ATOM 0 HG21 ILE A 45 7.675 3.325 -4.968 1.00 0.00 H new ATOM 0 HG22 ILE A 45 8.860 3.594 -6.268 1.00 0.00 H new ATOM 0 HG23 ILE A 45 8.673 1.974 -5.556 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.931 2.428 -1.465 1.00 0.00 H new ATOM 0 HD12 ILE A 45 8.020 4.055 -2.179 1.00 0.00 H new ATOM 0 HD13 ILE A 45 7.273 2.723 -3.092 1.00 0.00 H new ATOM 710 N ARG A 46 11.879 4.907 -6.131 1.00 0.00 N ATOM 711 CA ARG A 46 12.284 5.632 -7.339 1.00 0.00 C ATOM 712 C ARG A 46 13.484 4.960 -8.008 1.00 0.00 C ATOM 713 O ARG A 46 13.530 4.834 -9.232 1.00 0.00 O ATOM 714 CB ARG A 46 12.637 7.086 -7.003 1.00 0.00 C ATOM 715 CG ARG A 46 11.447 7.929 -6.578 1.00 0.00 C ATOM 716 CD ARG A 46 11.895 9.240 -5.951 1.00 0.00 C ATOM 717 NE ARG A 46 10.766 10.057 -5.504 1.00 0.00 N ATOM 718 CZ ARG A 46 10.867 11.053 -4.624 1.00 0.00 C ATOM 719 NH1 ARG A 46 12.033 11.312 -4.035 1.00 0.00 N ATOM 720 NH2 ARG A 46 9.795 11.777 -4.321 1.00 0.00 N ATOM 0 H ARG A 46 11.971 5.447 -5.270 1.00 0.00 H new ATOM 0 HA ARG A 46 11.441 5.616 -8.030 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.378 7.094 -6.204 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.103 7.547 -7.874 1.00 0.00 H new ATOM 0 HG2 ARG A 46 10.816 8.134 -7.443 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.839 7.371 -5.865 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.547 9.030 -5.103 1.00 0.00 H new ATOM 0 HD3 ARG A 46 12.484 9.803 -6.675 1.00 0.00 H new ATOM 0 HE ARG A 46 9.844 9.851 -5.890 1.00 0.00 H new ATOM 0 HH11 ARG A 46 12.853 10.747 -4.257 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.106 12.075 -3.362 1.00 0.00 H new ATOM 0 HH21 ARG A 46 8.899 11.570 -4.761 1.00 0.00 H new ATOM 0 HH22 ARG A 46 9.868 12.540 -3.648 1.00 0.00 H new ATOM 734 N ARG A 47 14.451 4.529 -7.196 1.00 0.00 N ATOM 735 CA ARG A 47 15.654 3.862 -7.703 1.00 0.00 C ATOM 736 C ARG A 47 15.314 2.535 -8.371 1.00 0.00 C ATOM 737 O ARG A 47 16.121 1.980 -9.114 1.00 0.00 O ATOM 738 CB ARG A 47 16.653 3.587 -6.577 1.00 0.00 C ATOM 739 CG ARG A 47 17.023 4.795 -5.737 1.00 0.00 C ATOM 740 CD ARG A 47 17.591 5.924 -6.573 1.00 0.00 C ATOM 741 NE ARG A 47 17.982 7.056 -5.738 1.00 0.00 N ATOM 742 CZ ARG A 47 17.878 8.329 -6.108 1.00 0.00 C ATOM 743 NH1 ARG A 47 17.425 8.644 -7.316 1.00 0.00 N ATOM 744 NH2 ARG A 47 18.232 9.289 -5.263 1.00 0.00 N ATOM 0 H ARG A 47 14.425 4.630 -6.181 1.00 0.00 H new ATOM 0 HA ARG A 47 16.098 4.538 -8.434 1.00 0.00 H new ATOM 0 HB2 ARG A 47 16.237 2.822 -5.922 1.00 0.00 H new ATOM 0 HB3 ARG A 47 17.563 3.174 -7.012 1.00 0.00 H new ATOM 0 HG2 ARG A 47 16.140 5.149 -5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 47 17.753 4.501 -4.983 1.00 0.00 H new ATOM 0 HD2 ARG A 47 18.455 5.566 -7.132 1.00 0.00 H new ATOM 0 HD3 ARG A 47 16.850 6.247 -7.304 1.00 0.00 H new ATOM 0 HE ARG A 47 18.359 6.858 -4.811 1.00 0.00 H new ATOM 0 HH11 ARG A 47 17.154 7.907 -7.967 1.00 0.00 H new ATOM 0 HH12 ARG A 47 17.348 9.623 -7.593 1.00 0.00 H new ATOM 0 HH21 ARG A 47 18.582 9.049 -4.335 1.00 0.00 H new ATOM 0 HH22 ARG A 47 18.155 10.267 -5.541 1.00 0.00 H new ATOM 758 N GLY A 48 14.125 2.023 -8.089 1.00 0.00 N ATOM 759 CA GLY A 48 13.744 0.720 -8.590 1.00 0.00 C ATOM 760 C GLY A 48 14.161 -0.376 -7.635 1.00 0.00 C ATOM 761 O GLY A 48 14.148 -1.557 -7.979 1.00 0.00 O ATOM 0 H GLY A 48 13.417 2.488 -7.521 1.00 0.00 H new ATOM 0 HA2 GLY A 48 12.665 0.686 -8.738 1.00 0.00 H new ATOM 0 HA3 GLY A 48 14.205 0.553 -9.563 1.00 0.00 H new ATOM 765 N GLU A 49 14.528 0.024 -6.424 1.00 0.00 N ATOM 766 CA GLU A 49 14.956 -0.913 -5.403 1.00 0.00 C ATOM 767 C GLU A 49 13.752 -1.449 -4.656 1.00 0.00 C ATOM 768 O GLU A 49 12.618 -1.009 -4.875 1.00 0.00 O ATOM 769 CB GLU A 49 15.874 -0.227 -4.395 1.00 0.00 C ATOM 770 CG GLU A 49 17.085 0.452 -5.002 1.00 0.00 C ATOM 771 CD GLU A 49 17.869 1.232 -3.969 1.00 0.00 C ATOM 772 OE1 GLU A 49 17.244 1.956 -3.161 1.00 0.00 O ATOM 773 OE2 GLU A 49 19.114 1.138 -3.964 1.00 0.00 O ATOM 0 H GLU A 49 14.536 1.000 -6.127 1.00 0.00 H new ATOM 0 HA GLU A 49 15.491 -1.725 -5.895 1.00 0.00 H new ATOM 0 HB2 GLU A 49 15.296 0.515 -3.844 1.00 0.00 H new ATOM 0 HB3 GLU A 49 16.214 -0.968 -3.671 1.00 0.00 H new ATOM 0 HG2 GLU A 49 17.731 -0.298 -5.459 1.00 0.00 H new ATOM 0 HG3 GLU A 49 16.764 1.124 -5.798 1.00 0.00 H new ATOM 780 N VAL A 50 14.000 -2.408 -3.789 1.00 0.00 N ATOM 781 CA VAL A 50 12.990 -2.876 -2.874 1.00 0.00 C ATOM 782 C VAL A 50 13.161 -2.203 -1.511 1.00 0.00 C ATOM 783 O VAL A 50 14.191 -2.361 -0.848 1.00 0.00 O ATOM 784 CB VAL A 50 13.026 -4.413 -2.729 1.00 0.00 C ATOM 785 CG1 VAL A 50 14.381 -4.908 -2.238 1.00 0.00 C ATOM 786 CG2 VAL A 50 11.913 -4.878 -1.809 1.00 0.00 C ATOM 0 H VAL A 50 14.900 -2.879 -3.702 1.00 0.00 H new ATOM 0 HA VAL A 50 12.016 -2.607 -3.282 1.00 0.00 H new ATOM 0 HB VAL A 50 12.869 -4.844 -3.718 1.00 0.00 H new ATOM 0 HG11 VAL A 50 14.362 -5.994 -2.150 1.00 0.00 H new ATOM 0 HG12 VAL A 50 15.154 -4.615 -2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 50 14.598 -4.469 -1.264 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.949 -5.963 -1.715 1.00 0.00 H new ATOM 0 HG22 VAL A 50 12.040 -4.424 -0.826 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.950 -4.581 -2.224 1.00 0.00 H new ATOM 796 N PRO A 51 12.167 -1.411 -1.090 1.00 0.00 N ATOM 797 CA PRO A 51 12.194 -0.747 0.212 1.00 0.00 C ATOM 798 C PRO A 51 12.254 -1.749 1.353 1.00 0.00 C ATOM 799 O PRO A 51 11.514 -2.740 1.347 1.00 0.00 O ATOM 800 CB PRO A 51 10.877 0.031 0.263 1.00 0.00 C ATOM 801 CG PRO A 51 10.435 0.138 -1.146 1.00 0.00 C ATOM 802 CD PRO A 51 10.949 -1.089 -1.845 1.00 0.00 C ATOM 0 HA PRO A 51 13.074 -0.113 0.324 1.00 0.00 H new ATOM 0 HB2 PRO A 51 10.136 -0.489 0.870 1.00 0.00 H new ATOM 0 HB3 PRO A 51 11.019 1.016 0.707 1.00 0.00 H new ATOM 0 HG2 PRO A 51 9.348 0.195 -1.209 1.00 0.00 H new ATOM 0 HG3 PRO A 51 10.829 1.043 -1.609 1.00 0.00 H new ATOM 0 HD2 PRO A 51 10.227 -1.905 -1.813 1.00 0.00 H new ATOM 0 HD3 PRO A 51 11.164 -0.895 -2.896 1.00 0.00 H new ATOM 810 N ALA A 52 13.141 -1.494 2.311 1.00 0.00 N ATOM 811 CA ALA A 52 13.455 -2.444 3.375 1.00 0.00 C ATOM 812 C ALA A 52 12.204 -3.073 3.971 1.00 0.00 C ATOM 813 O ALA A 52 12.129 -4.289 4.107 1.00 0.00 O ATOM 814 CB ALA A 52 14.266 -1.758 4.462 1.00 0.00 C ATOM 0 H ALA A 52 13.664 -0.620 2.372 1.00 0.00 H new ATOM 0 HA ALA A 52 14.043 -3.248 2.933 1.00 0.00 H new ATOM 0 HB1 ALA A 52 14.496 -2.474 5.251 1.00 0.00 H new ATOM 0 HB2 ALA A 52 15.194 -1.376 4.037 1.00 0.00 H new ATOM 0 HB3 ALA A 52 13.691 -0.931 4.878 1.00 0.00 H new ATOM 820 N GLU A 53 11.219 -2.235 4.272 1.00 0.00 N ATOM 821 CA GLU A 53 9.993 -2.658 4.949 1.00 0.00 C ATOM 822 C GLU A 53 9.282 -3.800 4.225 1.00 0.00 C ATOM 823 O GLU A 53 8.713 -4.686 4.862 1.00 0.00 O ATOM 824 CB GLU A 53 9.044 -1.469 5.083 1.00 0.00 C ATOM 825 CG GLU A 53 9.673 -0.274 5.772 1.00 0.00 C ATOM 826 CD GLU A 53 10.450 -0.656 7.013 1.00 0.00 C ATOM 827 OE1 GLU A 53 9.823 -0.835 8.077 1.00 0.00 O ATOM 828 OE2 GLU A 53 11.689 -0.776 6.930 1.00 0.00 O ATOM 0 H GLU A 53 11.246 -1.239 4.054 1.00 0.00 H new ATOM 0 HA GLU A 53 10.281 -3.029 5.933 1.00 0.00 H new ATOM 0 HB2 GLU A 53 8.704 -1.171 4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 53 8.161 -1.779 5.642 1.00 0.00 H new ATOM 0 HG2 GLU A 53 10.339 0.234 5.074 1.00 0.00 H new ATOM 0 HG3 GLU A 53 8.892 0.437 6.042 1.00 0.00 H new ATOM 835 N LEU A 54 9.334 -3.798 2.900 1.00 0.00 N ATOM 836 CA LEU A 54 8.610 -4.791 2.118 1.00 0.00 C ATOM 837 C LEU A 54 9.415 -6.075 2.097 1.00 0.00 C ATOM 838 O LEU A 54 8.874 -7.179 2.093 1.00 0.00 O ATOM 839 CB LEU A 54 8.373 -4.307 0.682 1.00 0.00 C ATOM 840 CG LEU A 54 8.154 -2.813 0.519 1.00 0.00 C ATOM 841 CD1 LEU A 54 7.940 -2.481 -0.945 1.00 0.00 C ATOM 842 CD2 LEU A 54 6.962 -2.365 1.331 1.00 0.00 C ATOM 0 H LEU A 54 9.866 -3.125 2.347 1.00 0.00 H new ATOM 0 HA LEU A 54 7.636 -4.958 2.579 1.00 0.00 H new ATOM 0 HB2 LEU A 54 9.229 -4.599 0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 54 7.504 -4.829 0.281 1.00 0.00 H new ATOM 0 HG LEU A 54 9.038 -2.287 0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.783 -1.408 -1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 54 8.817 -2.781 -1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 54 7.065 -3.015 -1.315 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.818 -1.292 1.204 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.071 -2.894 0.992 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.136 -2.586 2.384 1.00 0.00 H new ATOM 854 N ARG A 55 10.723 -5.909 2.089 1.00 0.00 N ATOM 855 CA ARG A 55 11.639 -7.034 2.168 1.00 0.00 C ATOM 856 C ARG A 55 11.698 -7.541 3.619 1.00 0.00 C ATOM 857 O ARG A 55 12.157 -8.645 3.894 1.00 0.00 O ATOM 858 CB ARG A 55 13.005 -6.608 1.610 1.00 0.00 C ATOM 859 CG ARG A 55 13.963 -7.756 1.333 1.00 0.00 C ATOM 860 CD ARG A 55 14.639 -8.180 2.613 1.00 0.00 C ATOM 861 NE ARG A 55 15.539 -9.317 2.438 1.00 0.00 N ATOM 862 CZ ARG A 55 16.851 -9.194 2.230 1.00 0.00 C ATOM 863 NH1 ARG A 55 17.390 -7.989 2.069 1.00 0.00 N ATOM 864 NH2 ARG A 55 17.618 -10.275 2.162 1.00 0.00 N ATOM 0 H ARG A 55 11.180 -4.999 2.028 1.00 0.00 H new ATOM 0 HA ARG A 55 11.295 -7.870 1.559 1.00 0.00 H new ATOM 0 HB2 ARG A 55 12.848 -6.053 0.685 1.00 0.00 H new ATOM 0 HB3 ARG A 55 13.474 -5.924 2.317 1.00 0.00 H new ATOM 0 HG2 ARG A 55 13.421 -8.598 0.902 1.00 0.00 H new ATOM 0 HG3 ARG A 55 14.710 -7.449 0.601 1.00 0.00 H new ATOM 0 HD2 ARG A 55 15.202 -7.338 3.016 1.00 0.00 H new ATOM 0 HD3 ARG A 55 13.878 -8.437 3.350 1.00 0.00 H new ATOM 0 HE ARG A 55 15.143 -10.256 2.477 1.00 0.00 H new ATOM 0 HH11 ARG A 55 16.800 -7.158 2.105 1.00 0.00 H new ATOM 0 HH12 ARG A 55 18.393 -7.896 1.910 1.00 0.00 H new ATOM 0 HH21 ARG A 55 17.204 -11.201 2.269 1.00 0.00 H new ATOM 0 HH22 ARG A 55 18.621 -10.179 2.003 1.00 0.00 H new ATOM 980 N VAL A 63 9.693 -9.610 -3.808 1.00 0.00 N ATOM 981 CA VAL A 63 9.167 -8.507 -3.036 1.00 0.00 C ATOM 982 C VAL A 63 8.857 -7.336 -3.956 1.00 0.00 C ATOM 983 O VAL A 63 9.764 -6.639 -4.415 1.00 0.00 O ATOM 984 CB VAL A 63 10.166 -8.040 -1.961 1.00 0.00 C ATOM 985 CG1 VAL A 63 9.486 -7.079 -1.009 1.00 0.00 C ATOM 986 CG2 VAL A 63 10.757 -9.220 -1.207 1.00 0.00 C ATOM 0 HA VAL A 63 8.260 -8.855 -2.542 1.00 0.00 H new ATOM 0 HB VAL A 63 10.989 -7.524 -2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 63 10.198 -6.753 -0.251 1.00 0.00 H new ATOM 0 HG12 VAL A 63 9.124 -6.213 -1.563 1.00 0.00 H new ATOM 0 HG13 VAL A 63 8.646 -7.578 -0.526 1.00 0.00 H new ATOM 0 HG21 VAL A 63 11.458 -8.857 -0.455 1.00 0.00 H new ATOM 0 HG22 VAL A 63 9.957 -9.777 -0.719 1.00 0.00 H new ATOM 0 HG23 VAL A 63 11.280 -9.873 -1.906 1.00 0.00 H new ATOM 996 N ASN A 64 7.586 -7.128 -4.242 1.00 0.00 N ATOM 997 CA ASN A 64 7.185 -6.059 -5.130 1.00 0.00 C ATOM 998 C ASN A 64 6.109 -5.197 -4.487 1.00 0.00 C ATOM 999 O ASN A 64 5.442 -5.619 -3.544 1.00 0.00 O ATOM 1000 CB ASN A 64 6.674 -6.651 -6.438 1.00 0.00 C ATOM 1001 CG ASN A 64 6.565 -5.626 -7.554 1.00 0.00 C ATOM 1002 OD1 ASN A 64 7.449 -4.633 -7.558 1.00 0.00 O flip ATOM 1003 ND2 ASN A 64 5.699 -5.734 -8.419 1.00 0.00 N flip ATOM 0 H ASN A 64 6.816 -7.685 -3.872 1.00 0.00 H new ATOM 0 HA ASN A 64 8.049 -5.426 -5.331 1.00 0.00 H new ATOM 0 HB2 ASN A 64 7.343 -7.452 -6.753 1.00 0.00 H new ATOM 0 HB3 ASN A 64 5.695 -7.100 -6.269 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.037 -6.509 -8.384 1.00 0.00 H new ATOM 0 HD22 ASN A 64 5.642 -5.048 -9.172 1.00 0.00 H new ATOM 1010 N LEU A 65 5.949 -3.989 -4.993 1.00 0.00 N ATOM 1011 CA LEU A 65 4.941 -3.082 -4.490 1.00 0.00 C ATOM 1012 C LEU A 65 4.165 -2.492 -5.656 1.00 0.00 C ATOM 1013 O LEU A 65 4.670 -2.431 -6.780 1.00 0.00 O ATOM 1014 CB LEU A 65 5.592 -1.959 -3.683 1.00 0.00 C ATOM 1015 CG LEU A 65 5.972 -0.726 -4.492 1.00 0.00 C ATOM 1016 CD1 LEU A 65 5.834 0.529 -3.646 1.00 0.00 C ATOM 1017 CD2 LEU A 65 7.390 -0.865 -5.002 1.00 0.00 C ATOM 0 H LEU A 65 6.510 -3.613 -5.758 1.00 0.00 H new ATOM 0 HA LEU A 65 4.262 -3.632 -3.839 1.00 0.00 H new ATOM 0 HB2 LEU A 65 4.908 -1.658 -2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 65 6.488 -2.350 -3.201 1.00 0.00 H new ATOM 0 HG LEU A 65 5.296 -0.640 -5.343 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.110 1.400 -4.240 1.00 0.00 H new ATOM 0 HD12 LEU A 65 4.802 0.630 -3.311 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.492 0.458 -2.780 1.00 0.00 H new ATOM 0 HD21 LEU A 65 7.657 0.020 -5.580 1.00 0.00 H new ATOM 0 HD22 LEU A 65 8.072 -0.966 -4.158 1.00 0.00 H new ATOM 0 HD23 LEU A 65 7.464 -1.749 -5.636 1.00 0.00 H new ATOM 1029 N ASP A 66 2.947 -2.062 -5.396 1.00 0.00 N ATOM 1030 CA ASP A 66 2.147 -1.407 -6.413 1.00 0.00 C ATOM 1031 C ASP A 66 1.686 -0.053 -5.918 1.00 0.00 C ATOM 1032 O ASP A 66 1.266 0.086 -4.771 1.00 0.00 O ATOM 1033 CB ASP A 66 0.940 -2.261 -6.812 1.00 0.00 C ATOM 1034 CG ASP A 66 1.329 -3.498 -7.598 1.00 0.00 C ATOM 1035 OD1 ASP A 66 1.641 -3.373 -8.805 1.00 0.00 O ATOM 1036 OD2 ASP A 66 1.317 -4.604 -7.019 1.00 0.00 O ATOM 0 H ASP A 66 2.489 -2.154 -4.489 1.00 0.00 H new ATOM 0 HA ASP A 66 2.770 -1.275 -7.297 1.00 0.00 H new ATOM 0 HB2 ASP A 66 0.401 -2.562 -5.914 1.00 0.00 H new ATOM 0 HB3 ASP A 66 0.255 -1.658 -7.408 1.00 0.00 H new ATOM 1041 N MET A 67 1.772 0.943 -6.782 1.00 0.00 N ATOM 1042 CA MET A 67 1.441 2.303 -6.401 1.00 0.00 C ATOM 1043 C MET A 67 0.126 2.736 -7.025 1.00 0.00 C ATOM 1044 O MET A 67 -0.052 2.665 -8.242 1.00 0.00 O ATOM 1045 CB MET A 67 2.558 3.263 -6.810 1.00 0.00 C ATOM 1046 CG MET A 67 3.868 3.004 -6.085 1.00 0.00 C ATOM 1047 SD MET A 67 5.198 4.092 -6.631 1.00 0.00 S ATOM 1048 CE MET A 67 4.537 5.695 -6.175 1.00 0.00 C ATOM 0 H MET A 67 2.068 0.835 -7.752 1.00 0.00 H new ATOM 0 HA MET A 67 1.334 2.331 -5.317 1.00 0.00 H new ATOM 0 HB2 MET A 67 2.723 3.181 -7.884 1.00 0.00 H new ATOM 0 HB3 MET A 67 2.238 4.286 -6.614 1.00 0.00 H new ATOM 0 HG2 MET A 67 3.716 3.133 -5.013 1.00 0.00 H new ATOM 0 HG3 MET A 67 4.166 1.967 -6.242 1.00 0.00 H new ATOM 0 HE1 MET A 67 5.341 6.431 -6.164 1.00 0.00 H new ATOM 0 HE2 MET A 67 3.780 5.996 -6.899 1.00 0.00 H new ATOM 0 HE3 MET A 67 4.087 5.635 -5.184 1.00 0.00 H new ATOM 1058 N GLU A 68 -0.789 3.177 -6.183 1.00 0.00 N ATOM 1059 CA GLU A 68 -2.077 3.672 -6.637 1.00 0.00 C ATOM 1060 C GLU A 68 -2.114 5.183 -6.556 1.00 0.00 C ATOM 1061 O GLU A 68 -1.494 5.771 -5.682 1.00 0.00 O ATOM 1062 CB GLU A 68 -3.195 3.128 -5.766 1.00 0.00 C ATOM 1063 CG GLU A 68 -3.348 1.627 -5.796 1.00 0.00 C ATOM 1064 CD GLU A 68 -4.392 1.179 -4.807 1.00 0.00 C ATOM 1065 OE1 GLU A 68 -5.378 1.923 -4.607 1.00 0.00 O ATOM 1066 OE2 GLU A 68 -4.215 0.118 -4.180 1.00 0.00 O ATOM 0 H GLU A 68 -0.663 3.203 -5.171 1.00 0.00 H new ATOM 0 HA GLU A 68 -2.215 3.344 -7.667 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -3.019 3.441 -4.737 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -4.135 3.581 -6.081 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -3.628 1.305 -6.799 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -2.394 1.154 -5.564 1.00 0.00 H new ATOM 1073 N ASP A 69 -2.868 5.802 -7.437 1.00 0.00 N ATOM 1074 CA ASP A 69 -3.008 7.250 -7.428 1.00 0.00 C ATOM 1075 C ASP A 69 -4.378 7.629 -6.872 1.00 0.00 C ATOM 1076 O ASP A 69 -5.405 7.228 -7.416 1.00 0.00 O ATOM 1077 CB ASP A 69 -2.840 7.801 -8.850 1.00 0.00 C ATOM 1078 CG ASP A 69 -2.928 9.320 -8.929 1.00 0.00 C ATOM 1079 OD1 ASP A 69 -4.031 9.868 -8.731 1.00 0.00 O ATOM 1080 OD2 ASP A 69 -1.899 9.969 -9.225 1.00 0.00 O ATOM 0 H ASP A 69 -3.396 5.329 -8.171 1.00 0.00 H new ATOM 0 HA ASP A 69 -2.235 7.683 -6.793 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -1.875 7.480 -9.244 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -3.607 7.367 -9.492 1.00 0.00 H new ATOM 1085 N HIS A 70 -4.392 8.366 -5.769 1.00 0.00 N ATOM 1086 CA HIS A 70 -5.647 8.825 -5.174 1.00 0.00 C ATOM 1087 C HIS A 70 -5.582 10.321 -4.898 1.00 0.00 C ATOM 1088 O HIS A 70 -6.445 11.078 -5.330 1.00 0.00 O ATOM 1089 CB HIS A 70 -5.964 8.066 -3.876 1.00 0.00 C ATOM 1090 CG HIS A 70 -6.211 6.596 -4.057 1.00 0.00 C ATOM 1091 ND1 HIS A 70 -7.467 6.054 -4.215 1.00 0.00 N ATOM 1092 CD2 HIS A 70 -5.352 5.549 -4.079 1.00 0.00 C ATOM 1093 CE1 HIS A 70 -7.372 4.747 -4.320 1.00 0.00 C ATOM 1094 NE2 HIS A 70 -6.101 4.411 -4.243 1.00 0.00 N ATOM 0 H HIS A 70 -3.554 8.660 -5.267 1.00 0.00 H new ATOM 0 HA HIS A 70 -6.447 8.624 -5.887 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -5.135 8.199 -3.181 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -6.843 8.515 -3.413 1.00 0.00 H new ATOM 0 HD1 HIS A 70 -8.337 6.585 -4.246 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -4.277 5.600 -3.985 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -8.198 4.063 -4.448 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -5.734 3.461 -4.296 1.00 0.00 H new ATOM 1103 N ARG A 71 -4.547 10.720 -4.160 1.00 0.00 N ATOM 1104 CA ARG A 71 -4.238 12.125 -3.882 1.00 0.00 C ATOM 1105 C ARG A 71 -5.407 12.888 -3.264 1.00 0.00 C ATOM 1106 O ARG A 71 -5.585 12.862 -2.044 1.00 0.00 O ATOM 1107 CB ARG A 71 -3.741 12.818 -5.144 1.00 0.00 C ATOM 1108 CG ARG A 71 -2.403 12.283 -5.616 1.00 0.00 C ATOM 1109 CD ARG A 71 -2.260 12.353 -7.123 1.00 0.00 C ATOM 1110 NE ARG A 71 -2.295 13.718 -7.638 1.00 0.00 N ATOM 1111 CZ ARG A 71 -2.105 14.017 -8.922 1.00 0.00 C ATOM 1112 NH1 ARG A 71 -1.944 13.040 -9.813 1.00 0.00 N ATOM 1113 NH2 ARG A 71 -2.099 15.284 -9.318 1.00 0.00 N ATOM 0 H ARG A 71 -3.889 10.069 -3.732 1.00 0.00 H new ATOM 0 HA ARG A 71 -3.445 12.130 -3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -4.478 12.693 -5.937 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -3.654 13.888 -4.956 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -1.600 12.854 -5.149 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.291 11.249 -5.289 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.320 11.885 -7.415 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -3.061 11.776 -7.585 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.474 14.480 -6.983 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.966 12.066 -9.511 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -1.798 13.266 -10.797 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -2.240 16.031 -8.638 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -1.953 15.510 -10.302 1.00 0.00 H new ATOM 1127 N ASP A 72 -6.204 13.550 -4.098 1.00 0.00 N ATOM 1128 CA ASP A 72 -7.316 14.364 -3.615 1.00 0.00 C ATOM 1129 C ASP A 72 -8.476 13.497 -3.154 1.00 0.00 C ATOM 1130 O ASP A 72 -9.473 13.997 -2.629 1.00 0.00 O ATOM 1131 CB ASP A 72 -7.778 15.350 -4.683 1.00 0.00 C ATOM 1132 CG ASP A 72 -6.914 16.596 -4.734 1.00 0.00 C ATOM 1133 OD1 ASP A 72 -5.872 16.587 -5.425 1.00 0.00 O ATOM 1134 OD2 ASP A 72 -7.273 17.594 -4.071 1.00 0.00 O ATOM 0 H ASP A 72 -6.101 13.539 -5.113 1.00 0.00 H new ATOM 0 HA ASP A 72 -6.957 14.932 -2.757 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -7.762 14.860 -5.657 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -8.811 15.636 -4.487 1.00 0.00 H new ATOM 1139 N GLU A 73 -8.344 12.197 -3.363 1.00 0.00 N ATOM 1140 CA GLU A 73 -9.258 11.228 -2.779 1.00 0.00 C ATOM 1141 C GLU A 73 -9.076 11.188 -1.269 1.00 0.00 C ATOM 1142 O GLU A 73 -9.996 10.850 -0.524 1.00 0.00 O ATOM 1143 CB GLU A 73 -9.001 9.845 -3.366 1.00 0.00 C ATOM 1144 CG GLU A 73 -9.976 9.459 -4.465 1.00 0.00 C ATOM 1145 CD GLU A 73 -9.619 8.141 -5.112 1.00 0.00 C ATOM 1146 OE1 GLU A 73 -9.862 7.086 -4.493 1.00 0.00 O ATOM 1147 OE2 GLU A 73 -9.070 8.153 -6.233 1.00 0.00 O ATOM 0 H GLU A 73 -7.607 11.786 -3.937 1.00 0.00 H new ATOM 0 HA GLU A 73 -10.281 11.526 -3.009 1.00 0.00 H new ATOM 0 HB2 GLU A 73 -7.987 9.811 -3.764 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -9.055 9.105 -2.568 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -10.982 9.397 -4.050 1.00 0.00 H new ATOM 0 HG3 GLU A 73 -9.993 10.241 -5.224 1.00 0.00 H new ATOM 1154 N ASP A 74 -7.868 11.555 -0.850 1.00 0.00 N ATOM 1155 CA ASP A 74 -7.462 11.565 0.553 1.00 0.00 C ATOM 1156 C ASP A 74 -7.428 10.151 1.128 1.00 0.00 C ATOM 1157 O ASP A 74 -7.743 9.188 0.433 1.00 0.00 O ATOM 1158 CB ASP A 74 -8.362 12.466 1.395 1.00 0.00 C ATOM 1159 CG ASP A 74 -7.556 13.266 2.390 1.00 0.00 C ATOM 1160 OD1 ASP A 74 -7.172 12.710 3.437 1.00 0.00 O ATOM 1161 OD2 ASP A 74 -7.271 14.447 2.108 1.00 0.00 O ATOM 0 H ASP A 74 -7.131 11.859 -1.486 1.00 0.00 H new ATOM 0 HA ASP A 74 -6.453 11.974 0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -8.916 13.142 0.744 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -9.097 11.859 1.923 1.00 0.00 H new ATOM 1166 N PHE A 75 -7.061 10.035 2.397 1.00 0.00 N ATOM 1167 CA PHE A 75 -6.758 8.740 3.009 1.00 0.00 C ATOM 1168 C PHE A 75 -7.950 7.782 3.020 1.00 0.00 C ATOM 1169 O PHE A 75 -8.955 8.005 3.697 1.00 0.00 O ATOM 1170 CB PHE A 75 -6.224 8.952 4.424 1.00 0.00 C ATOM 1171 CG PHE A 75 -6.023 7.691 5.227 1.00 0.00 C ATOM 1172 CD1 PHE A 75 -5.024 6.781 4.904 1.00 0.00 C ATOM 1173 CD2 PHE A 75 -6.825 7.432 6.327 1.00 0.00 C ATOM 1174 CE1 PHE A 75 -4.835 5.647 5.665 1.00 0.00 C ATOM 1175 CE2 PHE A 75 -6.636 6.298 7.091 1.00 0.00 C ATOM 1176 CZ PHE A 75 -5.639 5.405 6.761 1.00 0.00 C ATOM 0 H PHE A 75 -6.964 10.828 3.031 1.00 0.00 H new ATOM 0 HA PHE A 75 -5.996 8.265 2.392 1.00 0.00 H new ATOM 0 HB2 PHE A 75 -5.273 9.480 4.361 1.00 0.00 H new ATOM 0 HB3 PHE A 75 -6.914 9.601 4.963 1.00 0.00 H new ATOM 0 HD1 PHE A 75 -4.390 6.964 4.049 1.00 0.00 H new ATOM 0 HD2 PHE A 75 -7.609 8.127 6.590 1.00 0.00 H new ATOM 0 HE1 PHE A 75 -4.056 4.946 5.403 1.00 0.00 H new ATOM 0 HE2 PHE A 75 -7.268 6.111 7.946 1.00 0.00 H new ATOM 0 HZ PHE A 75 -5.487 4.518 7.358 1.00 0.00 H new ATOM 1186 N VAL A 76 -7.803 6.716 2.244 1.00 0.00 N ATOM 1187 CA VAL A 76 -8.741 5.603 2.210 1.00 0.00 C ATOM 1188 C VAL A 76 -7.971 4.291 2.072 1.00 0.00 C ATOM 1189 O VAL A 76 -7.879 3.707 0.989 1.00 0.00 O ATOM 1190 CB VAL A 76 -9.741 5.712 1.042 1.00 0.00 C ATOM 1191 CG1 VAL A 76 -10.808 6.754 1.329 1.00 0.00 C ATOM 1192 CG2 VAL A 76 -9.020 6.029 -0.255 1.00 0.00 C ATOM 0 H VAL A 76 -7.013 6.599 1.609 1.00 0.00 H new ATOM 0 HA VAL A 76 -9.306 5.630 3.142 1.00 0.00 H new ATOM 0 HB VAL A 76 -10.235 4.746 0.934 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -11.499 6.809 0.488 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -11.355 6.476 2.230 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -10.337 7.726 1.475 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -9.745 6.101 -1.066 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -8.491 6.977 -0.155 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -8.305 5.237 -0.477 1.00 0.00 H new