USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 463 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 832 SER OG : rot -113:sc= 0.0229 USER MOD Set 1.2: A 834 SER OG : rot 180:sc= 0.0249 USER MOD Set 2.1: A 818 LYS NZ :NH3+ 171:sc= 0.383 (180deg=0) USER MOD Set 2.2: A 827 TYR OH : rot 61:sc= 0.361 USER MOD Set 3.1: A 804 SER OG : rot -47:sc= 1.14 USER MOD Set 3.2: A 805 ASN : amide:sc= -2.77! C(o=-1.6!,f=-2.9!) USER MOD Single : A 794 LYS NZ :NH3+ -138:sc=-0.000754 (180deg=-0.515) USER MOD Single : A 796 LYS NZ :NH3+ -134:sc= 0.0293 (180deg=0) USER MOD Single : A 797 SER OG : rot 180:sc= 0 USER MOD Single : A 806 HIS : no HE2:sc= -0.0219 K(o=-0.022,f=-0.78) USER MOD Single : A 807 HIS : no HD1:sc=-0.000167 X(o=-0.00017,f=0) USER MOD Single : A 810 SER OG : rot 180:sc= 0 USER MOD Single : A 811 GLN : amide:sc= 0 X(o=0,f=-0.00077) USER MOD Single : A 812 SER OG : rot 180:sc= -0.191 USER MOD Single : A 815 SER OG : rot 180:sc= 0 USER MOD Single : A 816 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 820 LYS NZ :NH3+ 163:sc=-0.00355 (180deg=-0.148) USER MOD Single : A 823 SER OG : rot 180:sc= 0 USER MOD Single : A 828 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.51) USER MOD Single : A 833 SER OG : rot 180:sc= 0 USER MOD Single : A 835 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 841 LYS NZ :NH3+ -165:sc= -0.0188 (180deg=-0.321) USER MOD Single : A 842 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 843 TYR OH : rot 180:sc= -0.399 USER MOD Single : A 846 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 208 N GLU A 793 2.809 -12.275 -1.530 1.00 0.00 N ATOM 209 CA GLU A 793 1.595 -12.299 -0.723 1.00 0.00 C ATOM 210 C GLU A 793 1.686 -11.300 0.426 1.00 0.00 C ATOM 211 O GLU A 793 0.821 -10.438 0.585 1.00 0.00 O ATOM 212 CB GLU A 793 1.349 -13.706 -0.173 1.00 0.00 C ATOM 213 CG GLU A 793 0.037 -13.845 0.580 1.00 0.00 C ATOM 214 CD GLU A 793 -1.146 -13.317 -0.209 1.00 0.00 C ATOM 215 OE1 GLU A 793 -1.476 -13.913 -1.255 1.00 0.00 O ATOM 216 OE2 GLU A 793 -1.743 -12.308 0.222 1.00 0.00 O ATOM 0 HA GLU A 793 0.759 -12.016 -1.362 1.00 0.00 H new ATOM 0 HB2 GLU A 793 1.361 -14.417 -0.999 1.00 0.00 H new ATOM 0 HB3 GLU A 793 2.170 -13.976 0.492 1.00 0.00 H new ATOM 0 HG2 GLU A 793 -0.130 -14.895 0.820 1.00 0.00 H new ATOM 0 HG3 GLU A 793 0.107 -13.309 1.526 1.00 0.00 H new ATOM 223 N LYS A 794 2.739 -11.423 1.227 1.00 0.00 N ATOM 224 CA LYS A 794 2.945 -10.532 2.363 1.00 0.00 C ATOM 225 C LYS A 794 2.855 -9.072 1.932 1.00 0.00 C ATOM 226 O LYS A 794 2.121 -8.283 2.528 1.00 0.00 O ATOM 227 CB LYS A 794 4.307 -10.801 3.008 1.00 0.00 C ATOM 228 CG LYS A 794 4.460 -10.182 4.386 1.00 0.00 C ATOM 229 CD LYS A 794 3.683 -10.958 5.436 1.00 0.00 C ATOM 230 CE LYS A 794 4.545 -12.027 6.090 1.00 0.00 C ATOM 231 NZ LYS A 794 4.440 -13.333 5.383 1.00 0.00 N ATOM 0 H LYS A 794 3.463 -12.131 1.110 1.00 0.00 H new ATOM 0 HA LYS A 794 2.159 -10.727 3.093 1.00 0.00 H new ATOM 0 HB2 LYS A 794 4.457 -11.878 3.084 1.00 0.00 H new ATOM 0 HB3 LYS A 794 5.091 -10.415 2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 794 5.515 -10.156 4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 794 4.111 -9.150 4.363 1.00 0.00 H new ATOM 0 HD2 LYS A 794 3.313 -10.272 6.197 1.00 0.00 H new ATOM 0 HD3 LYS A 794 2.812 -11.423 4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 794 5.585 -11.701 6.097 1.00 0.00 H new ATOM 0 HE3 LYS A 794 4.243 -12.152 7.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 794 4.378 -14.102 6.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 794 3.588 -13.338 4.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 794 5.280 -13.473 4.787 1.00 0.00 H new ATOM 245 N ILE A 795 3.604 -8.719 0.893 1.00 0.00 N ATOM 246 CA ILE A 795 3.606 -7.354 0.381 1.00 0.00 C ATOM 247 C ILE A 795 2.191 -6.886 0.059 1.00 0.00 C ATOM 248 O ILE A 795 1.715 -5.889 0.603 1.00 0.00 O ATOM 249 CB ILE A 795 4.476 -7.227 -0.883 1.00 0.00 C ATOM 250 CG1 ILE A 795 5.935 -7.557 -0.559 1.00 0.00 C ATOM 251 CG2 ILE A 795 4.361 -5.828 -1.468 1.00 0.00 C ATOM 252 CD1 ILE A 795 6.761 -7.903 -1.778 1.00 0.00 C ATOM 0 H ILE A 795 4.217 -9.359 0.389 1.00 0.00 H new ATOM 0 HA ILE A 795 4.026 -6.724 1.165 1.00 0.00 H new ATOM 0 HB ILE A 795 4.118 -7.940 -1.626 1.00 0.00 H new ATOM 0 HG12 ILE A 795 6.388 -6.705 -0.053 1.00 0.00 H new ATOM 0 HG13 ILE A 795 5.964 -8.394 0.139 1.00 0.00 H new ATOM 0 HG21 ILE A 795 4.982 -5.755 -2.361 1.00 0.00 H new ATOM 0 HG22 ILE A 795 3.322 -5.628 -1.731 1.00 0.00 H new ATOM 0 HG23 ILE A 795 4.696 -5.097 -0.732 1.00 0.00 H new ATOM 0 HD11 ILE A 795 7.784 -8.125 -1.473 1.00 0.00 H new ATOM 0 HD12 ILE A 795 6.332 -8.774 -2.273 1.00 0.00 H new ATOM 0 HD13 ILE A 795 6.763 -7.059 -2.467 1.00 0.00 H new ATOM 264 N LYS A 796 1.521 -7.613 -0.829 1.00 0.00 N ATOM 265 CA LYS A 796 0.158 -7.276 -1.223 1.00 0.00 C ATOM 266 C LYS A 796 -0.689 -6.923 -0.004 1.00 0.00 C ATOM 267 O LYS A 796 -1.349 -5.885 0.026 1.00 0.00 O ATOM 268 CB LYS A 796 -0.480 -8.442 -1.980 1.00 0.00 C ATOM 269 CG LYS A 796 -1.769 -8.073 -2.693 1.00 0.00 C ATOM 270 CD LYS A 796 -2.543 -9.308 -3.122 1.00 0.00 C ATOM 271 CE LYS A 796 -3.412 -9.842 -1.993 1.00 0.00 C ATOM 272 NZ LYS A 796 -3.745 -11.280 -2.182 1.00 0.00 N ATOM 0 H LYS A 796 1.900 -8.440 -1.290 1.00 0.00 H new ATOM 0 HA LYS A 796 0.201 -6.406 -1.878 1.00 0.00 H new ATOM 0 HB2 LYS A 796 0.233 -8.823 -2.711 1.00 0.00 H new ATOM 0 HB3 LYS A 796 -0.682 -9.252 -1.279 1.00 0.00 H new ATOM 0 HG2 LYS A 796 -2.389 -7.465 -2.034 1.00 0.00 H new ATOM 0 HG3 LYS A 796 -1.540 -7.464 -3.568 1.00 0.00 H new ATOM 0 HD2 LYS A 796 -3.169 -9.066 -3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 796 -1.846 -10.082 -3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 796 -2.894 -9.711 -1.043 1.00 0.00 H new ATOM 0 HE3 LYS A 796 -4.332 -9.261 -1.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 796 -4.759 -11.427 -2.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 796 -3.517 -11.564 -3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 796 -3.191 -11.855 -1.515 1.00 0.00 H new ATOM 286 N SER A 797 -0.665 -7.794 1.000 1.00 0.00 N ATOM 287 CA SER A 797 -1.432 -7.576 2.220 1.00 0.00 C ATOM 288 C SER A 797 -1.135 -6.201 2.810 1.00 0.00 C ATOM 289 O SER A 797 -1.993 -5.317 2.818 1.00 0.00 O ATOM 290 CB SER A 797 -1.116 -8.664 3.249 1.00 0.00 C ATOM 291 OG SER A 797 -1.781 -8.415 4.475 1.00 0.00 O ATOM 0 H SER A 797 -0.122 -8.658 0.992 1.00 0.00 H new ATOM 0 HA SER A 797 -2.491 -7.623 1.966 1.00 0.00 H new ATOM 0 HB2 SER A 797 -1.417 -9.636 2.859 1.00 0.00 H new ATOM 0 HB3 SER A 797 -0.040 -8.708 3.418 1.00 0.00 H new ATOM 0 HG SER A 797 -1.564 -9.125 5.115 1.00 0.00 H new ATOM 297 N ASP A 798 0.086 -6.027 3.304 1.00 0.00 N ATOM 298 CA ASP A 798 0.498 -4.760 3.896 1.00 0.00 C ATOM 299 C ASP A 798 -0.022 -3.583 3.077 1.00 0.00 C ATOM 300 O ASP A 798 -0.708 -2.704 3.600 1.00 0.00 O ATOM 301 CB ASP A 798 2.023 -4.692 3.997 1.00 0.00 C ATOM 302 CG ASP A 798 2.656 -4.048 2.779 1.00 0.00 C ATOM 303 OD1 ASP A 798 2.491 -2.823 2.601 1.00 0.00 O ATOM 304 OD2 ASP A 798 3.318 -4.770 2.004 1.00 0.00 O ATOM 0 H ASP A 798 0.808 -6.748 3.306 1.00 0.00 H new ATOM 0 HA ASP A 798 0.072 -4.700 4.897 1.00 0.00 H new ATOM 0 HB2 ASP A 798 2.300 -4.128 4.888 1.00 0.00 H new ATOM 0 HB3 ASP A 798 2.421 -5.699 4.120 1.00 0.00 H new ATOM 309 N PHE A 799 0.309 -3.571 1.790 1.00 0.00 N ATOM 310 CA PHE A 799 -0.123 -2.501 0.898 1.00 0.00 C ATOM 311 C PHE A 799 -1.575 -2.118 1.172 1.00 0.00 C ATOM 312 O PHE A 799 -1.874 -0.972 1.505 1.00 0.00 O ATOM 313 CB PHE A 799 0.037 -2.929 -0.562 1.00 0.00 C ATOM 314 CG PHE A 799 -0.021 -1.784 -1.532 1.00 0.00 C ATOM 315 CD1 PHE A 799 0.906 -0.756 -1.466 1.00 0.00 C ATOM 316 CD2 PHE A 799 -1.001 -1.735 -2.510 1.00 0.00 C ATOM 317 CE1 PHE A 799 0.854 0.300 -2.357 1.00 0.00 C ATOM 318 CE2 PHE A 799 -1.058 -0.683 -3.404 1.00 0.00 C ATOM 319 CZ PHE A 799 -0.128 0.336 -3.328 1.00 0.00 C ATOM 0 H PHE A 799 0.875 -4.291 1.341 1.00 0.00 H new ATOM 0 HA PHE A 799 0.506 -1.630 1.084 1.00 0.00 H new ATOM 0 HB2 PHE A 799 0.990 -3.446 -0.679 1.00 0.00 H new ATOM 0 HB3 PHE A 799 -0.746 -3.645 -0.810 1.00 0.00 H new ATOM 0 HD1 PHE A 799 1.677 -0.780 -0.710 1.00 0.00 H new ATOM 0 HD2 PHE A 799 -1.730 -2.529 -2.574 1.00 0.00 H new ATOM 0 HE1 PHE A 799 1.581 1.096 -2.294 1.00 0.00 H new ATOM 0 HE2 PHE A 799 -1.828 -0.657 -4.161 1.00 0.00 H new ATOM 0 HZ PHE A 799 -0.169 1.159 -4.026 1.00 0.00 H new ATOM 329 N PHE A 800 -2.473 -3.087 1.028 1.00 0.00 N ATOM 330 CA PHE A 800 -3.894 -2.853 1.258 1.00 0.00 C ATOM 331 C PHE A 800 -4.124 -2.198 2.617 1.00 0.00 C ATOM 332 O PHE A 800 -4.740 -1.137 2.709 1.00 0.00 O ATOM 333 CB PHE A 800 -4.669 -4.169 1.175 1.00 0.00 C ATOM 334 CG PHE A 800 -4.958 -4.607 -0.233 1.00 0.00 C ATOM 335 CD1 PHE A 800 -5.460 -3.710 -1.162 1.00 0.00 C ATOM 336 CD2 PHE A 800 -4.728 -5.915 -0.626 1.00 0.00 C ATOM 337 CE1 PHE A 800 -5.726 -4.110 -2.458 1.00 0.00 C ATOM 338 CE2 PHE A 800 -4.992 -6.321 -1.921 1.00 0.00 C ATOM 339 CZ PHE A 800 -5.492 -5.417 -2.838 1.00 0.00 C ATOM 0 H PHE A 800 -2.242 -4.042 0.753 1.00 0.00 H new ATOM 0 HA PHE A 800 -4.256 -2.177 0.483 1.00 0.00 H new ATOM 0 HB2 PHE A 800 -4.100 -4.949 1.680 1.00 0.00 H new ATOM 0 HB3 PHE A 800 -5.610 -4.062 1.714 1.00 0.00 H new ATOM 0 HD1 PHE A 800 -5.646 -2.687 -0.870 1.00 0.00 H new ATOM 0 HD2 PHE A 800 -4.338 -6.626 0.087 1.00 0.00 H new ATOM 0 HE1 PHE A 800 -6.117 -3.401 -3.173 1.00 0.00 H new ATOM 0 HE2 PHE A 800 -4.808 -7.344 -2.215 1.00 0.00 H new ATOM 0 HZ PHE A 800 -5.700 -5.732 -3.850 1.00 0.00 H new ATOM 349 N GLU A 801 -3.625 -2.840 3.668 1.00 0.00 N ATOM 350 CA GLU A 801 -3.778 -2.321 5.023 1.00 0.00 C ATOM 351 C GLU A 801 -3.574 -0.809 5.052 1.00 0.00 C ATOM 352 O GLU A 801 -4.464 -0.059 5.456 1.00 0.00 O ATOM 353 CB GLU A 801 -2.784 -3.000 5.968 1.00 0.00 C ATOM 354 CG GLU A 801 -3.218 -4.385 6.416 1.00 0.00 C ATOM 355 CD GLU A 801 -4.676 -4.433 6.832 1.00 0.00 C ATOM 356 OE1 GLU A 801 -5.055 -3.682 7.755 1.00 0.00 O ATOM 357 OE2 GLU A 801 -5.437 -5.222 6.233 1.00 0.00 O ATOM 0 H GLU A 801 -3.112 -3.719 3.608 1.00 0.00 H new ATOM 0 HA GLU A 801 -4.792 -2.540 5.357 1.00 0.00 H new ATOM 0 HB2 GLU A 801 -1.817 -3.075 5.471 1.00 0.00 H new ATOM 0 HB3 GLU A 801 -2.643 -2.371 6.847 1.00 0.00 H new ATOM 0 HG2 GLU A 801 -3.052 -5.094 5.605 1.00 0.00 H new ATOM 0 HG3 GLU A 801 -2.595 -4.705 7.251 1.00 0.00 H new ATOM 364 N LEU A 802 -2.397 -0.369 4.623 1.00 0.00 N ATOM 365 CA LEU A 802 -2.075 1.054 4.600 1.00 0.00 C ATOM 366 C LEU A 802 -3.172 1.850 3.901 1.00 0.00 C ATOM 367 O LEU A 802 -3.845 2.676 4.520 1.00 0.00 O ATOM 368 CB LEU A 802 -0.736 1.282 3.895 1.00 0.00 C ATOM 369 CG LEU A 802 -0.311 2.741 3.719 1.00 0.00 C ATOM 370 CD1 LEU A 802 -0.031 3.382 5.069 1.00 0.00 C ATOM 371 CD2 LEU A 802 0.912 2.834 2.818 1.00 0.00 C ATOM 0 H LEU A 802 -1.650 -0.976 4.286 1.00 0.00 H new ATOM 0 HA LEU A 802 -2.001 1.401 5.631 1.00 0.00 H new ATOM 0 HB2 LEU A 802 0.041 0.763 4.457 1.00 0.00 H new ATOM 0 HB3 LEU A 802 -0.782 0.816 2.911 1.00 0.00 H new ATOM 0 HG LEU A 802 -1.129 3.284 3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 802 0.270 4.420 4.924 1.00 0.00 H new ATOM 0 HD12 LEU A 802 -0.932 3.348 5.682 1.00 0.00 H new ATOM 0 HD13 LEU A 802 0.770 2.839 5.571 1.00 0.00 H new ATOM 0 HD21 LEU A 802 1.201 3.879 2.703 1.00 0.00 H new ATOM 0 HD22 LEU A 802 1.736 2.277 3.264 1.00 0.00 H new ATOM 0 HD23 LEU A 802 0.677 2.413 1.840 1.00 0.00 H new ATOM 383 N LEU A 803 -3.351 1.595 2.610 1.00 0.00 N ATOM 384 CA LEU A 803 -4.369 2.286 1.827 1.00 0.00 C ATOM 385 C LEU A 803 -5.666 2.422 2.619 1.00 0.00 C ATOM 386 O LEU A 803 -6.096 3.530 2.938 1.00 0.00 O ATOM 387 CB LEU A 803 -4.633 1.535 0.520 1.00 0.00 C ATOM 388 CG LEU A 803 -3.406 1.240 -0.344 1.00 0.00 C ATOM 389 CD1 LEU A 803 -3.759 0.265 -1.456 1.00 0.00 C ATOM 390 CD2 LEU A 803 -2.839 2.529 -0.921 1.00 0.00 C ATOM 0 H LEU A 803 -2.804 0.914 2.083 1.00 0.00 H new ATOM 0 HA LEU A 803 -3.999 3.285 1.597 1.00 0.00 H new ATOM 0 HB2 LEU A 803 -5.120 0.590 0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 803 -5.339 2.116 -0.073 1.00 0.00 H new ATOM 0 HG LEU A 803 -2.643 0.781 0.285 1.00 0.00 H new ATOM 0 HD11 LEU A 803 -2.874 0.067 -2.061 1.00 0.00 H new ATOM 0 HD12 LEU A 803 -4.118 -0.668 -1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 803 -4.538 0.696 -2.084 1.00 0.00 H new ATOM 0 HD21 LEU A 803 -1.966 2.301 -1.533 1.00 0.00 H new ATOM 0 HD22 LEU A 803 -3.596 3.016 -1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 803 -2.548 3.194 -0.108 1.00 0.00 H new ATOM 402 N SER A 804 -6.282 1.287 2.935 1.00 0.00 N ATOM 403 CA SER A 804 -7.530 1.280 3.689 1.00 0.00 C ATOM 404 C SER A 804 -7.436 2.196 4.905 1.00 0.00 C ATOM 405 O SER A 804 -8.353 2.964 5.190 1.00 0.00 O ATOM 406 CB SER A 804 -7.874 -0.143 4.133 1.00 0.00 C ATOM 407 OG SER A 804 -6.970 -0.600 5.124 1.00 0.00 O ATOM 0 H SER A 804 -5.937 0.361 2.681 1.00 0.00 H new ATOM 0 HA SER A 804 -8.321 1.651 3.038 1.00 0.00 H new ATOM 0 HB2 SER A 804 -8.891 -0.170 4.524 1.00 0.00 H new ATOM 0 HB3 SER A 804 -7.845 -0.813 3.273 1.00 0.00 H new ATOM 0 HG SER A 804 -6.051 -0.409 4.842 1.00 0.00 H new ATOM 413 N ASN A 805 -6.318 2.107 5.619 1.00 0.00 N ATOM 414 CA ASN A 805 -6.103 2.926 6.806 1.00 0.00 C ATOM 415 C ASN A 805 -6.217 4.410 6.471 1.00 0.00 C ATOM 416 O ASN A 805 -6.583 5.224 7.320 1.00 0.00 O ATOM 417 CB ASN A 805 -4.728 2.634 7.411 1.00 0.00 C ATOM 418 CG ASN A 805 -4.545 1.167 7.748 1.00 0.00 C ATOM 419 OD1 ASN A 805 -5.510 0.402 7.785 1.00 0.00 O ATOM 420 ND2 ASN A 805 -3.304 0.767 7.997 1.00 0.00 N ATOM 0 H ASN A 805 -5.548 1.476 5.396 1.00 0.00 H new ATOM 0 HA ASN A 805 -6.874 2.675 7.534 1.00 0.00 H new ATOM 0 HB2 ASN A 805 -3.953 2.942 6.710 1.00 0.00 H new ATOM 0 HB3 ASN A 805 -4.597 3.231 8.314 1.00 0.00 H new ATOM 0 HD21 ASN A 805 -3.120 -0.209 8.230 1.00 0.00 H new ATOM 0 HD22 ASN A 805 -2.535 1.435 7.955 1.00 0.00 H new ATOM 427 N HIS A 806 -5.903 4.756 5.226 1.00 0.00 N ATOM 428 CA HIS A 806 -5.972 6.142 4.777 1.00 0.00 C ATOM 429 C HIS A 806 -7.405 6.527 4.419 1.00 0.00 C ATOM 430 O HIS A 806 -7.640 7.261 3.459 1.00 0.00 O ATOM 431 CB HIS A 806 -5.058 6.356 3.571 1.00 0.00 C ATOM 432 CG HIS A 806 -3.617 6.538 3.936 1.00 0.00 C ATOM 433 ND1 HIS A 806 -2.877 7.637 3.555 1.00 0.00 N ATOM 434 CD2 HIS A 806 -2.779 5.753 4.654 1.00 0.00 C ATOM 435 CE1 HIS A 806 -1.646 7.520 4.021 1.00 0.00 C ATOM 436 NE2 HIS A 806 -1.561 6.385 4.692 1.00 0.00 N ATOM 0 H HIS A 806 -5.598 4.096 4.511 1.00 0.00 H new ATOM 0 HA HIS A 806 -5.637 6.780 5.595 1.00 0.00 H new ATOM 0 HB2 HIS A 806 -5.149 5.502 2.900 1.00 0.00 H new ATOM 0 HB3 HIS A 806 -5.398 7.232 3.019 1.00 0.00 H new ATOM 0 HD1 HIS A 806 -3.225 8.419 3.000 1.00 0.00 H new ATOM 0 HD2 HIS A 806 -3.024 4.806 5.112 1.00 0.00 H new ATOM 0 HE1 HIS A 806 -0.846 8.231 3.878 1.00 0.00 H new ATOM 444 N HIS A 807 -8.359 6.025 5.197 1.00 0.00 N ATOM 445 CA HIS A 807 -9.769 6.316 4.962 1.00 0.00 C ATOM 446 C HIS A 807 -10.043 6.506 3.473 1.00 0.00 C ATOM 447 O HIS A 807 -10.580 7.533 3.055 1.00 0.00 O ATOM 448 CB HIS A 807 -10.188 7.568 5.733 1.00 0.00 C ATOM 449 CG HIS A 807 -11.666 7.667 5.956 1.00 0.00 C ATOM 450 ND1 HIS A 807 -12.424 8.731 5.516 1.00 0.00 N ATOM 451 CD2 HIS A 807 -12.526 6.825 6.575 1.00 0.00 C ATOM 452 CE1 HIS A 807 -13.687 8.540 5.856 1.00 0.00 C ATOM 453 NE2 HIS A 807 -13.775 7.390 6.500 1.00 0.00 N ATOM 0 H HIS A 807 -8.181 5.415 5.995 1.00 0.00 H new ATOM 0 HA HIS A 807 -10.354 5.467 5.316 1.00 0.00 H new ATOM 0 HB2 HIS A 807 -9.682 7.577 6.698 1.00 0.00 H new ATOM 0 HB3 HIS A 807 -9.851 8.450 5.188 1.00 0.00 H new ATOM 0 HD2 HIS A 807 -12.276 5.883 7.041 1.00 0.00 H new ATOM 0 HE1 HIS A 807 -14.507 9.210 5.644 1.00 0.00 H new ATOM 0 HE2 HIS A 807 -14.632 6.987 6.880 1.00 0.00 H new ATOM 461 N LEU A 808 -9.671 5.510 2.676 1.00 0.00 N ATOM 462 CA LEU A 808 -9.876 5.567 1.233 1.00 0.00 C ATOM 463 C LEU A 808 -11.290 6.034 0.902 1.00 0.00 C ATOM 464 O LEU A 808 -12.218 5.842 1.688 1.00 0.00 O ATOM 465 CB LEU A 808 -9.620 4.195 0.607 1.00 0.00 C ATOM 466 CG LEU A 808 -8.197 3.651 0.741 1.00 0.00 C ATOM 467 CD1 LEU A 808 -8.089 2.277 0.099 1.00 0.00 C ATOM 468 CD2 LEU A 808 -7.198 4.614 0.116 1.00 0.00 C ATOM 0 H LEU A 808 -9.226 4.653 3.005 1.00 0.00 H new ATOM 0 HA LEU A 808 -9.169 6.286 0.819 1.00 0.00 H new ATOM 0 HB2 LEU A 808 -10.306 3.478 1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 808 -9.868 4.249 -0.453 1.00 0.00 H new ATOM 0 HG LEU A 808 -7.963 3.553 1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 808 -7.070 1.906 0.204 1.00 0.00 H new ATOM 0 HD12 LEU A 808 -8.778 1.590 0.591 1.00 0.00 H new ATOM 0 HD13 LEU A 808 -8.342 2.349 -0.959 1.00 0.00 H new ATOM 0 HD21 LEU A 808 -6.190 4.211 0.220 1.00 0.00 H new ATOM 0 HD22 LEU A 808 -7.430 4.743 -0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 808 -7.257 5.578 0.621 1.00 0.00 H new ATOM 480 N ASP A 809 -11.447 6.645 -0.267 1.00 0.00 N ATOM 481 CA ASP A 809 -12.748 7.137 -0.704 1.00 0.00 C ATOM 482 C ASP A 809 -13.010 6.761 -2.159 1.00 0.00 C ATOM 483 O ASP A 809 -12.128 6.248 -2.846 1.00 0.00 O ATOM 484 CB ASP A 809 -12.828 8.655 -0.534 1.00 0.00 C ATOM 485 CG ASP A 809 -11.520 9.344 -0.872 1.00 0.00 C ATOM 486 OD1 ASP A 809 -11.099 9.273 -2.046 1.00 0.00 O ATOM 487 OD2 ASP A 809 -10.918 9.954 0.036 1.00 0.00 O ATOM 0 H ASP A 809 -10.689 6.811 -0.929 1.00 0.00 H new ATOM 0 HA ASP A 809 -13.512 6.670 -0.083 1.00 0.00 H new ATOM 0 HB2 ASP A 809 -13.619 9.048 -1.173 1.00 0.00 H new ATOM 0 HB3 ASP A 809 -13.104 8.889 0.494 1.00 0.00 H new ATOM 492 N SER A 810 -14.230 7.020 -2.621 1.00 0.00 N ATOM 493 CA SER A 810 -14.610 6.704 -3.993 1.00 0.00 C ATOM 494 C SER A 810 -13.867 7.598 -4.982 1.00 0.00 C ATOM 495 O SER A 810 -13.622 7.208 -6.123 1.00 0.00 O ATOM 496 CB SER A 810 -16.120 6.866 -4.176 1.00 0.00 C ATOM 497 OG SER A 810 -16.447 7.096 -5.536 1.00 0.00 O ATOM 0 H SER A 810 -14.971 7.447 -2.066 1.00 0.00 H new ATOM 0 HA SER A 810 -14.336 5.668 -4.191 1.00 0.00 H new ATOM 0 HB2 SER A 810 -16.631 5.970 -3.822 1.00 0.00 H new ATOM 0 HB3 SER A 810 -16.476 7.697 -3.567 1.00 0.00 H new ATOM 0 HG SER A 810 -17.418 7.195 -5.627 1.00 0.00 H new ATOM 503 N GLN A 811 -13.512 8.798 -4.534 1.00 0.00 N ATOM 504 CA GLN A 811 -12.798 9.747 -5.379 1.00 0.00 C ATOM 505 C GLN A 811 -11.333 9.847 -4.968 1.00 0.00 C ATOM 506 O GLN A 811 -10.700 10.889 -5.139 1.00 0.00 O ATOM 507 CB GLN A 811 -13.456 11.126 -5.302 1.00 0.00 C ATOM 508 CG GLN A 811 -14.920 11.125 -5.715 1.00 0.00 C ATOM 509 CD GLN A 811 -15.517 12.518 -5.749 1.00 0.00 C ATOM 510 OE1 GLN A 811 -15.024 13.401 -6.452 1.00 0.00 O ATOM 511 NE2 GLN A 811 -16.586 12.723 -4.988 1.00 0.00 N ATOM 0 H GLN A 811 -13.707 9.136 -3.591 1.00 0.00 H new ATOM 0 HA GLN A 811 -12.845 9.386 -6.407 1.00 0.00 H new ATOM 0 HB2 GLN A 811 -13.375 11.502 -4.282 1.00 0.00 H new ATOM 0 HB3 GLN A 811 -12.907 11.818 -5.941 1.00 0.00 H new ATOM 0 HG2 GLN A 811 -15.015 10.669 -6.700 1.00 0.00 H new ATOM 0 HG3 GLN A 811 -15.489 10.507 -5.021 1.00 0.00 H new ATOM 0 HE21 GLN A 811 -16.962 11.963 -4.421 1.00 0.00 H new ATOM 0 HE22 GLN A 811 -17.031 13.640 -4.971 1.00 0.00 H new ATOM 520 N SER A 812 -10.800 8.757 -4.426 1.00 0.00 N ATOM 521 CA SER A 812 -9.410 8.723 -3.986 1.00 0.00 C ATOM 522 C SER A 812 -8.461 8.866 -5.173 1.00 0.00 C ATOM 523 O SER A 812 -8.536 8.104 -6.137 1.00 0.00 O ATOM 524 CB SER A 812 -9.120 7.418 -3.242 1.00 0.00 C ATOM 525 OG SER A 812 -7.871 7.478 -2.575 1.00 0.00 O ATOM 0 H SER A 812 -11.310 7.885 -4.281 1.00 0.00 H new ATOM 0 HA SER A 812 -9.248 9.562 -3.310 1.00 0.00 H new ATOM 0 HB2 SER A 812 -9.913 7.224 -2.519 1.00 0.00 H new ATOM 0 HB3 SER A 812 -9.120 6.586 -3.947 1.00 0.00 H new ATOM 0 HG SER A 812 -7.710 6.633 -2.106 1.00 0.00 H new ATOM 531 N ARG A 813 -7.570 9.849 -5.095 1.00 0.00 N ATOM 532 CA ARG A 813 -6.608 10.094 -6.162 1.00 0.00 C ATOM 533 C ARG A 813 -5.291 9.375 -5.882 1.00 0.00 C ATOM 534 O ARG A 813 -4.847 9.295 -4.737 1.00 0.00 O ATOM 535 CB ARG A 813 -6.357 11.595 -6.317 1.00 0.00 C ATOM 536 CG ARG A 813 -5.220 11.928 -7.269 1.00 0.00 C ATOM 537 CD ARG A 813 -5.695 11.972 -8.712 1.00 0.00 C ATOM 538 NE ARG A 813 -6.721 12.990 -8.920 1.00 0.00 N ATOM 539 CZ ARG A 813 -7.145 13.373 -10.119 1.00 0.00 C ATOM 540 NH1 ARG A 813 -6.635 12.824 -11.213 1.00 0.00 N ATOM 541 NH2 ARG A 813 -8.082 14.306 -10.227 1.00 0.00 N ATOM 0 H ARG A 813 -7.495 10.488 -4.304 1.00 0.00 H new ATOM 0 HA ARG A 813 -7.026 9.704 -7.090 1.00 0.00 H new ATOM 0 HB2 ARG A 813 -7.270 12.072 -6.674 1.00 0.00 H new ATOM 0 HB3 ARG A 813 -6.136 12.021 -5.338 1.00 0.00 H new ATOM 0 HG2 ARG A 813 -4.788 12.891 -6.998 1.00 0.00 H new ATOM 0 HG3 ARG A 813 -4.430 11.184 -7.168 1.00 0.00 H new ATOM 0 HD2 ARG A 813 -4.847 12.173 -9.367 1.00 0.00 H new ATOM 0 HD3 ARG A 813 -6.091 10.996 -8.993 1.00 0.00 H new ATOM 0 HE ARG A 813 -7.135 13.431 -8.099 1.00 0.00 H new ATOM 0 HH11 ARG A 813 -5.915 12.106 -11.135 1.00 0.00 H new ATOM 0 HH12 ARG A 813 -6.963 13.120 -12.132 1.00 0.00 H new ATOM 0 HH21 ARG A 813 -8.478 14.731 -9.388 1.00 0.00 H new ATOM 0 HH22 ARG A 813 -8.406 14.599 -11.149 1.00 0.00 H new ATOM 555 N TRP A 814 -4.674 8.852 -6.936 1.00 0.00 N ATOM 556 CA TRP A 814 -3.408 8.139 -6.803 1.00 0.00 C ATOM 557 C TRP A 814 -2.278 9.097 -6.446 1.00 0.00 C ATOM 558 O TRP A 814 -1.486 8.829 -5.542 1.00 0.00 O ATOM 559 CB TRP A 814 -3.077 7.401 -8.102 1.00 0.00 C ATOM 560 CG TRP A 814 -1.761 6.685 -8.059 1.00 0.00 C ATOM 561 CD1 TRP A 814 -0.754 6.766 -8.977 1.00 0.00 C ATOM 562 CD2 TRP A 814 -1.312 5.778 -7.046 1.00 0.00 C ATOM 563 NE1 TRP A 814 0.295 5.964 -8.597 1.00 0.00 N ATOM 564 CE2 TRP A 814 -0.022 5.348 -7.415 1.00 0.00 C ATOM 565 CE3 TRP A 814 -1.872 5.289 -5.863 1.00 0.00 C ATOM 566 CZ2 TRP A 814 0.713 4.452 -6.643 1.00 0.00 C ATOM 567 CZ3 TRP A 814 -1.141 4.399 -5.098 1.00 0.00 C ATOM 568 CH2 TRP A 814 0.140 3.989 -5.490 1.00 0.00 C ATOM 0 H TRP A 814 -5.029 8.908 -7.891 1.00 0.00 H new ATOM 0 HA TRP A 814 -3.511 7.413 -5.996 1.00 0.00 H new ATOM 0 HB2 TRP A 814 -3.867 6.681 -8.314 1.00 0.00 H new ATOM 0 HB3 TRP A 814 -3.067 8.115 -8.925 1.00 0.00 H new ATOM 0 HD1 TRP A 814 -0.778 7.372 -9.871 1.00 0.00 H new ATOM 0 HE1 TRP A 814 1.168 5.846 -9.111 1.00 0.00 H new ATOM 0 HE3 TRP A 814 -2.858 5.601 -5.552 1.00 0.00 H new ATOM 0 HZ2 TRP A 814 1.700 4.134 -6.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 814 -1.565 4.013 -4.183 1.00 0.00 H new ATOM 0 HH2 TRP A 814 0.686 3.294 -4.870 1.00 0.00 H new ATOM 579 N SER A 815 -2.207 10.215 -7.161 1.00 0.00 N ATOM 580 CA SER A 815 -1.171 11.212 -6.922 1.00 0.00 C ATOM 581 C SER A 815 -1.134 11.615 -5.450 1.00 0.00 C ATOM 582 O SER A 815 -0.064 11.734 -4.853 1.00 0.00 O ATOM 583 CB SER A 815 -1.408 12.446 -7.794 1.00 0.00 C ATOM 584 OG SER A 815 -0.347 13.376 -7.663 1.00 0.00 O ATOM 0 H SER A 815 -2.856 10.453 -7.911 1.00 0.00 H new ATOM 0 HA SER A 815 -0.210 10.770 -7.185 1.00 0.00 H new ATOM 0 HB2 SER A 815 -1.505 12.145 -8.837 1.00 0.00 H new ATOM 0 HB3 SER A 815 -2.348 12.920 -7.511 1.00 0.00 H new ATOM 0 HG SER A 815 -0.522 14.155 -8.232 1.00 0.00 H new ATOM 590 N LYS A 816 -2.311 11.824 -4.871 1.00 0.00 N ATOM 591 CA LYS A 816 -2.417 12.212 -3.470 1.00 0.00 C ATOM 592 C LYS A 816 -2.057 11.047 -2.554 1.00 0.00 C ATOM 593 O LYS A 816 -1.087 11.115 -1.798 1.00 0.00 O ATOM 594 CB LYS A 816 -3.834 12.698 -3.159 1.00 0.00 C ATOM 595 CG LYS A 816 -4.120 14.101 -3.667 1.00 0.00 C ATOM 596 CD LYS A 816 -3.359 15.148 -2.870 1.00 0.00 C ATOM 597 CE LYS A 816 -3.653 16.553 -3.373 1.00 0.00 C ATOM 598 NZ LYS A 816 -2.889 16.871 -4.611 1.00 0.00 N ATOM 0 H LYS A 816 -3.206 11.731 -5.351 1.00 0.00 H new ATOM 0 HA LYS A 816 -1.713 13.025 -3.291 1.00 0.00 H new ATOM 0 HB2 LYS A 816 -4.552 12.007 -3.601 1.00 0.00 H new ATOM 0 HB3 LYS A 816 -3.990 12.672 -2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 816 -3.844 14.171 -4.719 1.00 0.00 H new ATOM 0 HG3 LYS A 816 -5.190 14.301 -3.604 1.00 0.00 H new ATOM 0 HD2 LYS A 816 -3.630 15.073 -1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 816 -2.289 14.952 -2.938 1.00 0.00 H new ATOM 0 HE2 LYS A 816 -4.721 16.652 -3.570 1.00 0.00 H new ATOM 0 HE3 LYS A 816 -3.403 17.276 -2.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 816 -3.117 17.837 -4.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 816 -1.870 16.801 -4.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 816 -3.146 16.197 -5.360 1.00 0.00 H new ATOM 612 N VAL A 817 -2.843 9.977 -2.627 1.00 0.00 N ATOM 613 CA VAL A 817 -2.604 8.796 -1.806 1.00 0.00 C ATOM 614 C VAL A 817 -1.133 8.398 -1.830 1.00 0.00 C ATOM 615 O VAL A 817 -0.574 7.983 -0.815 1.00 0.00 O ATOM 616 CB VAL A 817 -3.455 7.602 -2.280 1.00 0.00 C ATOM 617 CG1 VAL A 817 -2.698 6.784 -3.314 1.00 0.00 C ATOM 618 CG2 VAL A 817 -3.863 6.737 -1.097 1.00 0.00 C ATOM 0 H VAL A 817 -3.650 9.904 -3.246 1.00 0.00 H new ATOM 0 HA VAL A 817 -2.890 9.056 -0.787 1.00 0.00 H new ATOM 0 HB VAL A 817 -4.361 7.986 -2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 817 -3.315 5.945 -3.637 1.00 0.00 H new ATOM 0 HG12 VAL A 817 -2.461 7.412 -4.173 1.00 0.00 H new ATOM 0 HG13 VAL A 817 -1.774 6.407 -2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 817 -4.463 5.898 -1.449 1.00 0.00 H new ATOM 0 HG22 VAL A 817 -2.971 6.360 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 817 -4.448 7.332 -0.396 1.00 0.00 H new ATOM 628 N LYS A 818 -0.510 8.526 -2.996 1.00 0.00 N ATOM 629 CA LYS A 818 0.898 8.182 -3.154 1.00 0.00 C ATOM 630 C LYS A 818 1.787 9.173 -2.409 1.00 0.00 C ATOM 631 O LYS A 818 2.736 8.781 -1.729 1.00 0.00 O ATOM 632 CB LYS A 818 1.275 8.157 -4.637 1.00 0.00 C ATOM 633 CG LYS A 818 2.762 7.965 -4.884 1.00 0.00 C ATOM 634 CD LYS A 818 3.021 7.260 -6.204 1.00 0.00 C ATOM 635 CE LYS A 818 4.372 7.646 -6.786 1.00 0.00 C ATOM 636 NZ LYS A 818 4.944 6.559 -7.629 1.00 0.00 N ATOM 0 H LYS A 818 -0.958 8.866 -3.847 1.00 0.00 H new ATOM 0 HA LYS A 818 1.054 7.190 -2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 818 0.727 7.354 -5.129 1.00 0.00 H new ATOM 0 HB3 LYS A 818 0.956 9.091 -5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 818 3.260 8.935 -4.884 1.00 0.00 H new ATOM 0 HG3 LYS A 818 3.195 7.385 -4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 818 2.983 6.181 -6.055 1.00 0.00 H new ATOM 0 HD3 LYS A 818 2.233 7.512 -6.913 1.00 0.00 H new ATOM 0 HE2 LYS A 818 4.265 8.551 -7.384 1.00 0.00 H new ATOM 0 HE3 LYS A 818 5.063 7.879 -5.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 818 5.785 6.913 -8.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 818 5.212 5.756 -7.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 818 4.235 6.248 -8.323 1.00 0.00 H new ATOM 650 N ASP A 819 1.474 10.457 -2.542 1.00 0.00 N ATOM 651 CA ASP A 819 2.244 11.504 -1.879 1.00 0.00 C ATOM 652 C ASP A 819 2.025 11.466 -0.370 1.00 0.00 C ATOM 653 O ASP A 819 2.752 12.107 0.390 1.00 0.00 O ATOM 654 CB ASP A 819 1.855 12.877 -2.429 1.00 0.00 C ATOM 655 CG ASP A 819 2.602 14.007 -1.746 1.00 0.00 C ATOM 656 OD1 ASP A 819 3.779 14.237 -2.096 1.00 0.00 O ATOM 657 OD2 ASP A 819 2.009 14.661 -0.863 1.00 0.00 O ATOM 0 H ASP A 819 0.693 10.798 -3.102 1.00 0.00 H new ATOM 0 HA ASP A 819 3.301 11.327 -2.079 1.00 0.00 H new ATOM 0 HB2 ASP A 819 2.057 12.907 -3.500 1.00 0.00 H new ATOM 0 HB3 ASP A 819 0.783 13.025 -2.302 1.00 0.00 H new ATOM 662 N LYS A 820 1.019 10.711 0.058 1.00 0.00 N ATOM 663 CA LYS A 820 0.704 10.588 1.477 1.00 0.00 C ATOM 664 C LYS A 820 1.337 9.333 2.068 1.00 0.00 C ATOM 665 O LYS A 820 1.771 9.329 3.220 1.00 0.00 O ATOM 666 CB LYS A 820 -0.812 10.553 1.682 1.00 0.00 C ATOM 667 CG LYS A 820 -1.455 11.928 1.707 1.00 0.00 C ATOM 668 CD LYS A 820 -2.819 11.894 2.377 1.00 0.00 C ATOM 669 CE LYS A 820 -2.701 12.009 3.889 1.00 0.00 C ATOM 670 NZ LYS A 820 -2.321 13.385 4.312 1.00 0.00 N ATOM 0 H LYS A 820 0.407 10.175 -0.557 1.00 0.00 H new ATOM 0 HA LYS A 820 1.114 11.457 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 820 -1.264 9.964 0.884 1.00 0.00 H new ATOM 0 HB3 LYS A 820 -1.032 10.042 2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 820 -0.806 12.625 2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 820 -1.558 12.301 0.688 1.00 0.00 H new ATOM 0 HD2 LYS A 820 -3.433 12.710 1.996 1.00 0.00 H new ATOM 0 HD3 LYS A 820 -3.328 10.965 2.120 1.00 0.00 H new ATOM 0 HE2 LYS A 820 -3.651 11.737 4.349 1.00 0.00 H new ATOM 0 HE3 LYS A 820 -1.957 11.299 4.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 820 -2.527 13.506 5.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 820 -1.305 13.531 4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 820 -2.865 14.080 3.762 1.00 0.00 H new ATOM 684 N VAL A 821 1.389 8.270 1.272 1.00 0.00 N ATOM 685 CA VAL A 821 1.972 7.010 1.716 1.00 0.00 C ATOM 686 C VAL A 821 3.486 7.011 1.535 1.00 0.00 C ATOM 687 O VAL A 821 4.211 6.363 2.289 1.00 0.00 O ATOM 688 CB VAL A 821 1.375 5.815 0.950 1.00 0.00 C ATOM 689 CG1 VAL A 821 -0.087 5.620 1.319 1.00 0.00 C ATOM 690 CG2 VAL A 821 1.533 6.011 -0.550 1.00 0.00 C ATOM 0 H VAL A 821 1.034 8.257 0.316 1.00 0.00 H new ATOM 0 HA VAL A 821 1.736 6.908 2.775 1.00 0.00 H new ATOM 0 HB VAL A 821 1.920 4.915 1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 821 -0.491 4.771 0.768 1.00 0.00 H new ATOM 0 HG12 VAL A 821 -0.170 5.430 2.389 1.00 0.00 H new ATOM 0 HG13 VAL A 821 -0.649 6.519 1.065 1.00 0.00 H new ATOM 0 HG21 VAL A 821 1.106 5.157 -1.076 1.00 0.00 H new ATOM 0 HG22 VAL A 821 1.015 6.921 -0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 821 2.591 6.096 -0.796 1.00 0.00 H new ATOM 700 N GLU A 822 3.956 7.743 0.530 1.00 0.00 N ATOM 701 CA GLU A 822 5.384 7.828 0.250 1.00 0.00 C ATOM 702 C GLU A 822 6.186 7.951 1.542 1.00 0.00 C ATOM 703 O GLU A 822 7.363 7.594 1.592 1.00 0.00 O ATOM 704 CB GLU A 822 5.678 9.022 -0.661 1.00 0.00 C ATOM 705 CG GLU A 822 5.793 10.341 0.083 1.00 0.00 C ATOM 706 CD GLU A 822 6.125 11.502 -0.835 1.00 0.00 C ATOM 707 OE1 GLU A 822 5.845 11.397 -2.047 1.00 0.00 O ATOM 708 OE2 GLU A 822 6.665 12.514 -0.341 1.00 0.00 O ATOM 0 H GLU A 822 3.369 8.285 -0.103 1.00 0.00 H new ATOM 0 HA GLU A 822 5.683 6.911 -0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 822 6.607 8.837 -1.200 1.00 0.00 H new ATOM 0 HB3 GLU A 822 4.887 9.103 -1.407 1.00 0.00 H new ATOM 0 HG2 GLU A 822 4.854 10.547 0.598 1.00 0.00 H new ATOM 0 HG3 GLU A 822 6.564 10.256 0.849 1.00 0.00 H new ATOM 715 N SER A 823 5.539 8.458 2.587 1.00 0.00 N ATOM 716 CA SER A 823 6.192 8.632 3.879 1.00 0.00 C ATOM 717 C SER A 823 6.132 7.345 4.696 1.00 0.00 C ATOM 718 O SER A 823 6.231 7.371 5.923 1.00 0.00 O ATOM 719 CB SER A 823 5.534 9.774 4.656 1.00 0.00 C ATOM 720 OG SER A 823 5.778 11.023 4.032 1.00 0.00 O ATOM 0 H SER A 823 4.564 8.755 2.564 1.00 0.00 H new ATOM 0 HA SER A 823 7.238 8.879 3.700 1.00 0.00 H new ATOM 0 HB2 SER A 823 4.460 9.601 4.723 1.00 0.00 H new ATOM 0 HB3 SER A 823 5.918 9.792 5.676 1.00 0.00 H new ATOM 0 HG SER A 823 5.346 11.736 4.547 1.00 0.00 H new ATOM 726 N ASP A 824 5.969 6.222 4.007 1.00 0.00 N ATOM 727 CA ASP A 824 5.897 4.923 4.667 1.00 0.00 C ATOM 728 C ASP A 824 6.787 3.905 3.961 1.00 0.00 C ATOM 729 O ASP A 824 6.870 3.860 2.734 1.00 0.00 O ATOM 730 CB ASP A 824 4.452 4.422 4.696 1.00 0.00 C ATOM 731 CG ASP A 824 4.228 3.363 5.758 1.00 0.00 C ATOM 732 OD1 ASP A 824 3.903 3.733 6.905 1.00 0.00 O ATOM 733 OD2 ASP A 824 4.380 2.164 5.442 1.00 0.00 O ATOM 0 H ASP A 824 5.884 6.184 2.991 1.00 0.00 H new ATOM 0 HA ASP A 824 6.253 5.042 5.690 1.00 0.00 H new ATOM 0 HB2 ASP A 824 3.783 5.263 4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 824 4.192 4.014 3.719 1.00 0.00 H new ATOM 738 N PRO A 825 7.472 3.067 4.755 1.00 0.00 N ATOM 739 CA PRO A 825 8.369 2.034 4.228 1.00 0.00 C ATOM 740 C PRO A 825 7.612 0.910 3.529 1.00 0.00 C ATOM 741 O PRO A 825 8.119 0.300 2.587 1.00 0.00 O ATOM 742 CB PRO A 825 9.075 1.506 5.480 1.00 0.00 C ATOM 743 CG PRO A 825 8.129 1.789 6.596 1.00 0.00 C ATOM 744 CD PRO A 825 7.422 3.063 6.226 1.00 0.00 C ATOM 0 HA PRO A 825 9.049 2.430 3.473 1.00 0.00 H new ATOM 0 HB2 PRO A 825 9.282 0.439 5.397 1.00 0.00 H new ATOM 0 HB3 PRO A 825 10.031 2.005 5.635 1.00 0.00 H new ATOM 0 HG2 PRO A 825 7.419 0.971 6.723 1.00 0.00 H new ATOM 0 HG3 PRO A 825 8.661 1.898 7.541 1.00 0.00 H new ATOM 0 HD2 PRO A 825 6.396 3.074 6.593 1.00 0.00 H new ATOM 0 HD3 PRO A 825 7.921 3.936 6.647 1.00 0.00 H new ATOM 752 N ARG A 826 6.397 0.642 3.995 1.00 0.00 N ATOM 753 CA ARG A 826 5.571 -0.409 3.415 1.00 0.00 C ATOM 754 C ARG A 826 5.288 -0.128 1.942 1.00 0.00 C ATOM 755 O ARG A 826 5.205 -1.048 1.128 1.00 0.00 O ATOM 756 CB ARG A 826 4.254 -0.535 4.183 1.00 0.00 C ATOM 757 CG ARG A 826 4.424 -1.048 5.603 1.00 0.00 C ATOM 758 CD ARG A 826 3.080 -1.326 6.260 1.00 0.00 C ATOM 759 NE ARG A 826 2.512 -0.127 6.870 1.00 0.00 N ATOM 760 CZ ARG A 826 1.312 -0.090 7.439 1.00 0.00 C ATOM 761 NH1 ARG A 826 0.558 -1.180 7.476 1.00 0.00 N ATOM 762 NH2 ARG A 826 0.863 1.039 7.973 1.00 0.00 N ATOM 0 H ARG A 826 5.963 1.139 4.773 1.00 0.00 H new ATOM 0 HA ARG A 826 6.118 -1.349 3.489 1.00 0.00 H new ATOM 0 HB2 ARG A 826 3.766 0.439 4.214 1.00 0.00 H new ATOM 0 HB3 ARG A 826 3.589 -1.207 3.640 1.00 0.00 H new ATOM 0 HG2 ARG A 826 5.021 -1.960 5.592 1.00 0.00 H new ATOM 0 HG3 ARG A 826 4.974 -0.314 6.193 1.00 0.00 H new ATOM 0 HD2 ARG A 826 2.387 -1.718 5.516 1.00 0.00 H new ATOM 0 HD3 ARG A 826 3.201 -2.098 7.020 1.00 0.00 H new ATOM 0 HE ARG A 826 3.067 0.729 6.859 1.00 0.00 H new ATOM 0 HH11 ARG A 826 0.899 -2.050 7.067 1.00 0.00 H new ATOM 0 HH12 ARG A 826 -0.363 -1.149 7.914 1.00 0.00 H new ATOM 0 HH21 ARG A 826 1.439 1.880 7.947 1.00 0.00 H new ATOM 0 HH22 ARG A 826 -0.059 1.066 8.409 1.00 0.00 H new ATOM 776 N TYR A 827 5.141 1.149 1.607 1.00 0.00 N ATOM 777 CA TYR A 827 4.865 1.552 0.233 1.00 0.00 C ATOM 778 C TYR A 827 6.020 1.173 -0.688 1.00 0.00 C ATOM 779 O TYR A 827 5.834 0.977 -1.890 1.00 0.00 O ATOM 780 CB TYR A 827 4.614 3.059 0.162 1.00 0.00 C ATOM 781 CG TYR A 827 4.793 3.638 -1.223 1.00 0.00 C ATOM 782 CD1 TYR A 827 6.043 4.052 -1.668 1.00 0.00 C ATOM 783 CD2 TYR A 827 3.713 3.770 -2.088 1.00 0.00 C ATOM 784 CE1 TYR A 827 6.211 4.582 -2.933 1.00 0.00 C ATOM 785 CE2 TYR A 827 3.873 4.297 -3.354 1.00 0.00 C ATOM 786 CZ TYR A 827 5.123 4.703 -3.772 1.00 0.00 C ATOM 787 OH TYR A 827 5.287 5.229 -5.033 1.00 0.00 O ATOM 0 H TYR A 827 5.208 1.923 2.268 1.00 0.00 H new ATOM 0 HA TYR A 827 3.971 1.026 -0.101 1.00 0.00 H new ATOM 0 HB2 TYR A 827 3.600 3.267 0.505 1.00 0.00 H new ATOM 0 HB3 TYR A 827 5.293 3.565 0.849 1.00 0.00 H new ATOM 0 HD1 TYR A 827 6.897 3.958 -1.014 1.00 0.00 H new ATOM 0 HD2 TYR A 827 2.732 3.455 -1.764 1.00 0.00 H new ATOM 0 HE1 TYR A 827 7.189 4.900 -3.263 1.00 0.00 H new ATOM 0 HE2 TYR A 827 3.023 4.391 -4.014 1.00 0.00 H new ATOM 0 HH TYR A 827 5.906 4.667 -5.544 1.00 0.00 H new ATOM 797 N LYS A 828 7.215 1.071 -0.117 1.00 0.00 N ATOM 798 CA LYS A 828 8.403 0.714 -0.883 1.00 0.00 C ATOM 799 C LYS A 828 8.403 -0.772 -1.226 1.00 0.00 C ATOM 800 O LYS A 828 9.002 -1.190 -2.216 1.00 0.00 O ATOM 801 CB LYS A 828 9.668 1.067 -0.098 1.00 0.00 C ATOM 802 CG LYS A 828 9.927 2.561 -0.001 1.00 0.00 C ATOM 803 CD LYS A 828 10.785 2.901 1.206 1.00 0.00 C ATOM 804 CE LYS A 828 12.259 2.643 0.933 1.00 0.00 C ATOM 805 NZ LYS A 828 12.634 1.228 1.209 1.00 0.00 N ATOM 0 H LYS A 828 7.387 1.231 0.876 1.00 0.00 H new ATOM 0 HA LYS A 828 8.389 1.284 -1.812 1.00 0.00 H new ATOM 0 HB2 LYS A 828 9.588 0.655 0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 828 10.525 0.588 -0.572 1.00 0.00 H new ATOM 0 HG2 LYS A 828 10.422 2.905 -0.909 1.00 0.00 H new ATOM 0 HG3 LYS A 828 8.978 3.092 0.065 1.00 0.00 H new ATOM 0 HD2 LYS A 828 10.641 3.948 1.473 1.00 0.00 H new ATOM 0 HD3 LYS A 828 10.463 2.307 2.061 1.00 0.00 H new ATOM 0 HE2 LYS A 828 12.483 2.882 -0.107 1.00 0.00 H new ATOM 0 HE3 LYS A 828 12.864 3.306 1.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 828 13.437 1.204 1.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 828 11.824 0.730 1.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 828 12.903 0.760 0.320 1.00 0.00 H new ATOM 819 N ALA A 829 7.726 -1.565 -0.402 1.00 0.00 N ATOM 820 CA ALA A 829 7.645 -3.004 -0.621 1.00 0.00 C ATOM 821 C ALA A 829 7.337 -3.321 -2.080 1.00 0.00 C ATOM 822 O ALA A 829 7.922 -4.233 -2.664 1.00 0.00 O ATOM 823 CB ALA A 829 6.590 -3.617 0.288 1.00 0.00 C ATOM 0 H ALA A 829 7.226 -1.235 0.423 1.00 0.00 H new ATOM 0 HA ALA A 829 8.615 -3.439 -0.379 1.00 0.00 H new ATOM 0 HB1 ALA A 829 6.540 -4.692 0.114 1.00 0.00 H new ATOM 0 HB2 ALA A 829 6.853 -3.430 1.329 1.00 0.00 H new ATOM 0 HB3 ALA A 829 5.620 -3.169 0.073 1.00 0.00 H new ATOM 829 N VAL A 830 6.415 -2.562 -2.664 1.00 0.00 N ATOM 830 CA VAL A 830 6.030 -2.763 -4.056 1.00 0.00 C ATOM 831 C VAL A 830 7.096 -2.225 -5.004 1.00 0.00 C ATOM 832 O VAL A 830 7.613 -1.124 -4.813 1.00 0.00 O ATOM 833 CB VAL A 830 4.687 -2.078 -4.371 1.00 0.00 C ATOM 834 CG1 VAL A 830 4.259 -2.373 -5.800 1.00 0.00 C ATOM 835 CG2 VAL A 830 3.618 -2.522 -3.383 1.00 0.00 C ATOM 0 H VAL A 830 5.921 -1.803 -2.195 1.00 0.00 H new ATOM 0 HA VAL A 830 5.925 -3.838 -4.203 1.00 0.00 H new ATOM 0 HB VAL A 830 4.817 -1.000 -4.271 1.00 0.00 H new ATOM 0 HG11 VAL A 830 3.308 -1.881 -6.004 1.00 0.00 H new ATOM 0 HG12 VAL A 830 5.016 -2.001 -6.491 1.00 0.00 H new ATOM 0 HG13 VAL A 830 4.146 -3.449 -5.931 1.00 0.00 H new ATOM 0 HG21 VAL A 830 2.676 -2.028 -3.620 1.00 0.00 H new ATOM 0 HG22 VAL A 830 3.488 -3.602 -3.448 1.00 0.00 H new ATOM 0 HG23 VAL A 830 3.923 -2.254 -2.372 1.00 0.00 H new ATOM 845 N ASP A 831 7.420 -3.009 -6.026 1.00 0.00 N ATOM 846 CA ASP A 831 8.424 -2.612 -7.006 1.00 0.00 C ATOM 847 C ASP A 831 7.767 -2.179 -8.313 1.00 0.00 C ATOM 848 O ASP A 831 8.015 -1.080 -8.810 1.00 0.00 O ATOM 849 CB ASP A 831 9.397 -3.763 -7.267 1.00 0.00 C ATOM 850 CG ASP A 831 9.883 -4.412 -5.986 1.00 0.00 C ATOM 851 OD1 ASP A 831 9.036 -4.901 -5.210 1.00 0.00 O ATOM 852 OD2 ASP A 831 11.112 -4.429 -5.759 1.00 0.00 O ATOM 0 H ASP A 831 7.002 -3.923 -6.197 1.00 0.00 H new ATOM 0 HA ASP A 831 8.976 -1.765 -6.600 1.00 0.00 H new ATOM 0 HB2 ASP A 831 8.909 -4.514 -7.889 1.00 0.00 H new ATOM 0 HB3 ASP A 831 10.253 -3.391 -7.830 1.00 0.00 H new ATOM 857 N SER A 832 6.929 -3.051 -8.865 1.00 0.00 N ATOM 858 CA SER A 832 6.240 -2.761 -10.117 1.00 0.00 C ATOM 859 C SER A 832 5.173 -1.689 -9.914 1.00 0.00 C ATOM 860 O SER A 832 4.367 -1.768 -8.987 1.00 0.00 O ATOM 861 CB SER A 832 5.601 -4.032 -10.678 1.00 0.00 C ATOM 862 OG SER A 832 5.493 -3.969 -12.090 1.00 0.00 O ATOM 0 H SER A 832 6.711 -3.964 -8.465 1.00 0.00 H new ATOM 0 HA SER A 832 6.975 -2.387 -10.830 1.00 0.00 H new ATOM 0 HB2 SER A 832 6.198 -4.899 -10.394 1.00 0.00 H new ATOM 0 HB3 SER A 832 4.612 -4.169 -10.240 1.00 0.00 H new ATOM 0 HG SER A 832 4.547 -3.927 -12.344 1.00 0.00 H new ATOM 868 N SER A 833 5.175 -0.688 -10.788 1.00 0.00 N ATOM 869 CA SER A 833 4.210 0.402 -10.704 1.00 0.00 C ATOM 870 C SER A 833 2.796 -0.101 -10.979 1.00 0.00 C ATOM 871 O SER A 833 1.839 0.319 -10.329 1.00 0.00 O ATOM 872 CB SER A 833 4.572 1.509 -11.696 1.00 0.00 C ATOM 873 OG SER A 833 3.837 2.692 -11.431 1.00 0.00 O ATOM 0 H SER A 833 5.834 -0.609 -11.562 1.00 0.00 H new ATOM 0 HA SER A 833 4.242 0.806 -9.692 1.00 0.00 H new ATOM 0 HB2 SER A 833 5.640 1.720 -11.637 1.00 0.00 H new ATOM 0 HB3 SER A 833 4.370 1.171 -12.712 1.00 0.00 H new ATOM 0 HG SER A 833 4.087 3.384 -12.078 1.00 0.00 H new ATOM 879 N SER A 834 2.674 -1.003 -11.948 1.00 0.00 N ATOM 880 CA SER A 834 1.377 -1.561 -12.313 1.00 0.00 C ATOM 881 C SER A 834 0.643 -2.081 -11.081 1.00 0.00 C ATOM 882 O SER A 834 -0.571 -1.926 -10.957 1.00 0.00 O ATOM 883 CB SER A 834 1.553 -2.690 -13.330 1.00 0.00 C ATOM 884 OG SER A 834 2.273 -3.774 -12.770 1.00 0.00 O ATOM 0 H SER A 834 3.457 -1.363 -12.494 1.00 0.00 H new ATOM 0 HA SER A 834 0.780 -0.767 -12.761 1.00 0.00 H new ATOM 0 HB2 SER A 834 0.576 -3.035 -13.668 1.00 0.00 H new ATOM 0 HB3 SER A 834 2.080 -2.314 -14.207 1.00 0.00 H new ATOM 0 HG SER A 834 2.370 -4.483 -13.440 1.00 0.00 H new ATOM 890 N MET A 835 1.390 -2.699 -10.172 1.00 0.00 N ATOM 891 CA MET A 835 0.811 -3.241 -8.948 1.00 0.00 C ATOM 892 C MET A 835 0.212 -2.130 -8.092 1.00 0.00 C ATOM 893 O MET A 835 -0.933 -2.225 -7.647 1.00 0.00 O ATOM 894 CB MET A 835 1.872 -4.000 -8.149 1.00 0.00 C ATOM 895 CG MET A 835 2.459 -5.188 -8.895 1.00 0.00 C ATOM 896 SD MET A 835 1.279 -6.537 -9.091 1.00 0.00 S ATOM 897 CE MET A 835 1.631 -7.510 -7.629 1.00 0.00 C ATOM 0 H MET A 835 2.397 -2.837 -10.260 1.00 0.00 H new ATOM 0 HA MET A 835 0.014 -3.931 -9.227 1.00 0.00 H new ATOM 0 HB2 MET A 835 2.676 -3.314 -7.885 1.00 0.00 H new ATOM 0 HB3 MET A 835 1.431 -4.349 -7.215 1.00 0.00 H new ATOM 0 HG2 MET A 835 2.799 -4.863 -9.878 1.00 0.00 H new ATOM 0 HG3 MET A 835 3.335 -5.552 -8.359 1.00 0.00 H new ATOM 0 HE1 MET A 835 0.979 -8.383 -7.607 1.00 0.00 H new ATOM 0 HE2 MET A 835 2.671 -7.835 -7.650 1.00 0.00 H new ATOM 0 HE3 MET A 835 1.457 -6.905 -6.739 1.00 0.00 H new ATOM 907 N ARG A 836 0.991 -1.078 -7.864 1.00 0.00 N ATOM 908 CA ARG A 836 0.537 0.049 -7.059 1.00 0.00 C ATOM 909 C ARG A 836 -0.789 0.591 -7.583 1.00 0.00 C ATOM 910 O ARG A 836 -1.738 0.778 -6.821 1.00 0.00 O ATOM 911 CB ARG A 836 1.590 1.160 -7.059 1.00 0.00 C ATOM 912 CG ARG A 836 2.852 0.802 -6.292 1.00 0.00 C ATOM 913 CD ARG A 836 3.590 2.046 -5.823 1.00 0.00 C ATOM 914 NE ARG A 836 4.990 1.768 -5.514 1.00 0.00 N ATOM 915 CZ ARG A 836 5.897 1.452 -6.432 1.00 0.00 C ATOM 916 NH1 ARG A 836 5.552 1.374 -7.710 1.00 0.00 N ATOM 917 NH2 ARG A 836 7.152 1.213 -6.073 1.00 0.00 N ATOM 0 H ARG A 836 1.940 -0.983 -8.226 1.00 0.00 H new ATOM 0 HA ARG A 836 0.389 -0.302 -6.038 1.00 0.00 H new ATOM 0 HB2 ARG A 836 1.856 1.397 -8.089 1.00 0.00 H new ATOM 0 HB3 ARG A 836 1.155 2.061 -6.627 1.00 0.00 H new ATOM 0 HG2 ARG A 836 2.593 0.185 -5.432 1.00 0.00 H new ATOM 0 HG3 ARG A 836 3.508 0.206 -6.926 1.00 0.00 H new ATOM 0 HD2 ARG A 836 3.535 2.813 -6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 836 3.096 2.448 -4.938 1.00 0.00 H new ATOM 0 HE ARG A 836 5.288 1.819 -4.540 1.00 0.00 H new ATOM 0 HH11 ARG A 836 4.588 1.557 -7.990 1.00 0.00 H new ATOM 0 HH12 ARG A 836 6.250 1.131 -8.413 1.00 0.00 H new ATOM 0 HH21 ARG A 836 7.422 1.272 -5.091 1.00 0.00 H new ATOM 0 HH22 ARG A 836 7.847 0.971 -6.779 1.00 0.00 H new ATOM 931 N GLU A 837 -0.847 0.843 -8.887 1.00 0.00 N ATOM 932 CA GLU A 837 -2.057 1.364 -9.511 1.00 0.00 C ATOM 933 C GLU A 837 -3.185 0.337 -9.455 1.00 0.00 C ATOM 934 O GLU A 837 -4.288 0.635 -8.997 1.00 0.00 O ATOM 935 CB GLU A 837 -1.780 1.756 -10.964 1.00 0.00 C ATOM 936 CG GLU A 837 -1.212 3.156 -11.120 1.00 0.00 C ATOM 937 CD GLU A 837 -0.440 3.332 -12.412 1.00 0.00 C ATOM 938 OE1 GLU A 837 0.632 2.706 -12.553 1.00 0.00 O ATOM 939 OE2 GLU A 837 -0.906 4.096 -13.284 1.00 0.00 O ATOM 0 H GLU A 837 -0.070 0.695 -9.531 1.00 0.00 H new ATOM 0 HA GLU A 837 -2.368 2.249 -8.957 1.00 0.00 H new ATOM 0 HB2 GLU A 837 -1.082 1.040 -11.398 1.00 0.00 H new ATOM 0 HB3 GLU A 837 -2.706 1.684 -11.534 1.00 0.00 H new ATOM 0 HG2 GLU A 837 -2.026 3.880 -11.086 1.00 0.00 H new ATOM 0 HG3 GLU A 837 -0.556 3.374 -10.277 1.00 0.00 H new ATOM 946 N ASP A 838 -2.899 -0.872 -9.925 1.00 0.00 N ATOM 947 CA ASP A 838 -3.887 -1.944 -9.929 1.00 0.00 C ATOM 948 C ASP A 838 -4.430 -2.188 -8.525 1.00 0.00 C ATOM 949 O ASP A 838 -5.614 -1.977 -8.260 1.00 0.00 O ATOM 950 CB ASP A 838 -3.273 -3.231 -10.483 1.00 0.00 C ATOM 951 CG ASP A 838 -4.314 -4.163 -11.069 1.00 0.00 C ATOM 952 OD1 ASP A 838 -5.361 -4.368 -10.419 1.00 0.00 O ATOM 953 OD2 ASP A 838 -4.083 -4.688 -12.178 1.00 0.00 O ATOM 0 H ASP A 838 -1.991 -1.134 -10.308 1.00 0.00 H new ATOM 0 HA ASP A 838 -4.714 -1.640 -10.571 1.00 0.00 H new ATOM 0 HB2 ASP A 838 -2.541 -2.980 -11.251 1.00 0.00 H new ATOM 0 HB3 ASP A 838 -2.736 -3.746 -9.687 1.00 0.00 H new ATOM 958 N LEU A 839 -3.557 -2.633 -7.628 1.00 0.00 N ATOM 959 CA LEU A 839 -3.948 -2.907 -6.249 1.00 0.00 C ATOM 960 C LEU A 839 -4.818 -1.783 -5.697 1.00 0.00 C ATOM 961 O LEU A 839 -5.888 -2.028 -5.140 1.00 0.00 O ATOM 962 CB LEU A 839 -2.708 -3.086 -5.372 1.00 0.00 C ATOM 963 CG LEU A 839 -1.869 -4.336 -5.643 1.00 0.00 C ATOM 964 CD1 LEU A 839 -0.527 -4.242 -4.935 1.00 0.00 C ATOM 965 CD2 LEU A 839 -2.618 -5.586 -5.206 1.00 0.00 C ATOM 0 H LEU A 839 -2.573 -2.812 -7.831 1.00 0.00 H new ATOM 0 HA LEU A 839 -4.528 -3.830 -6.238 1.00 0.00 H new ATOM 0 HB2 LEU A 839 -2.070 -2.211 -5.496 1.00 0.00 H new ATOM 0 HB3 LEU A 839 -3.025 -3.104 -4.329 1.00 0.00 H new ATOM 0 HG LEU A 839 -1.687 -4.402 -6.716 1.00 0.00 H new ATOM 0 HD11 LEU A 839 0.056 -5.140 -5.139 1.00 0.00 H new ATOM 0 HD12 LEU A 839 0.015 -3.368 -5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 839 -0.688 -4.151 -3.861 1.00 0.00 H new ATOM 0 HD21 LEU A 839 -2.006 -6.466 -5.406 1.00 0.00 H new ATOM 0 HD22 LEU A 839 -2.831 -5.528 -4.139 1.00 0.00 H new ATOM 0 HD23 LEU A 839 -3.554 -5.661 -5.760 1.00 0.00 H new ATOM 977 N PHE A 840 -4.351 -0.548 -5.855 1.00 0.00 N ATOM 978 CA PHE A 840 -5.087 0.615 -5.373 1.00 0.00 C ATOM 979 C PHE A 840 -6.471 0.687 -6.013 1.00 0.00 C ATOM 980 O PHE A 840 -7.490 0.615 -5.325 1.00 0.00 O ATOM 981 CB PHE A 840 -4.308 1.897 -5.672 1.00 0.00 C ATOM 982 CG PHE A 840 -5.043 3.149 -5.285 1.00 0.00 C ATOM 983 CD1 PHE A 840 -5.451 3.353 -3.977 1.00 0.00 C ATOM 984 CD2 PHE A 840 -5.325 4.122 -6.231 1.00 0.00 C ATOM 985 CE1 PHE A 840 -6.127 4.503 -3.618 1.00 0.00 C ATOM 986 CE2 PHE A 840 -6.001 5.275 -5.878 1.00 0.00 C ATOM 987 CZ PHE A 840 -6.403 5.465 -4.570 1.00 0.00 C ATOM 0 H PHE A 840 -3.467 -0.327 -6.313 1.00 0.00 H new ATOM 0 HA PHE A 840 -5.209 0.515 -4.295 1.00 0.00 H new ATOM 0 HB2 PHE A 840 -3.356 1.866 -5.143 1.00 0.00 H new ATOM 0 HB3 PHE A 840 -4.080 1.934 -6.737 1.00 0.00 H new ATOM 0 HD1 PHE A 840 -5.238 2.604 -3.229 1.00 0.00 H new ATOM 0 HD2 PHE A 840 -5.013 3.978 -7.255 1.00 0.00 H new ATOM 0 HE1 PHE A 840 -6.439 4.650 -2.595 1.00 0.00 H new ATOM 0 HE2 PHE A 840 -6.215 6.026 -6.624 1.00 0.00 H new ATOM 0 HZ PHE A 840 -6.932 6.364 -4.292 1.00 0.00 H new ATOM 997 N LYS A 841 -6.499 0.829 -7.333 1.00 0.00 N ATOM 998 CA LYS A 841 -7.756 0.910 -8.068 1.00 0.00 C ATOM 999 C LYS A 841 -8.697 -0.219 -7.662 1.00 0.00 C ATOM 1000 O LYS A 841 -9.910 -0.029 -7.584 1.00 0.00 O ATOM 1001 CB LYS A 841 -7.494 0.853 -9.575 1.00 0.00 C ATOM 1002 CG LYS A 841 -6.856 2.115 -10.129 1.00 0.00 C ATOM 1003 CD LYS A 841 -6.350 1.908 -11.547 1.00 0.00 C ATOM 1004 CE LYS A 841 -5.387 3.009 -11.962 1.00 0.00 C ATOM 1005 NZ LYS A 841 -4.600 2.632 -13.169 1.00 0.00 N ATOM 0 H LYS A 841 -5.665 0.890 -7.917 1.00 0.00 H new ATOM 0 HA LYS A 841 -8.230 1.860 -7.824 1.00 0.00 H new ATOM 0 HB2 LYS A 841 -6.846 0.003 -9.791 1.00 0.00 H new ATOM 0 HB3 LYS A 841 -8.436 0.675 -10.093 1.00 0.00 H new ATOM 0 HG2 LYS A 841 -7.583 2.927 -10.116 1.00 0.00 H new ATOM 0 HG3 LYS A 841 -6.029 2.418 -9.487 1.00 0.00 H new ATOM 0 HD2 LYS A 841 -5.852 0.941 -11.619 1.00 0.00 H new ATOM 0 HD3 LYS A 841 -7.195 1.883 -12.236 1.00 0.00 H new ATOM 0 HE2 LYS A 841 -5.946 3.923 -12.164 1.00 0.00 H new ATOM 0 HE3 LYS A 841 -4.707 3.226 -11.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 841 -3.792 3.278 -13.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 841 -4.253 1.657 -13.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 841 -5.205 2.697 -14.012 1.00 0.00 H new ATOM 1019 N GLN A 842 -8.129 -1.393 -7.404 1.00 0.00 N ATOM 1020 CA GLN A 842 -8.919 -2.552 -7.005 1.00 0.00 C ATOM 1021 C GLN A 842 -9.715 -2.258 -5.737 1.00 0.00 C ATOM 1022 O GLN A 842 -10.941 -2.366 -5.723 1.00 0.00 O ATOM 1023 CB GLN A 842 -8.011 -3.763 -6.783 1.00 0.00 C ATOM 1024 CG GLN A 842 -7.759 -4.574 -8.043 1.00 0.00 C ATOM 1025 CD GLN A 842 -7.476 -6.034 -7.751 1.00 0.00 C ATOM 1026 OE1 GLN A 842 -8.391 -6.814 -7.483 1.00 0.00 O ATOM 1027 NE2 GLN A 842 -6.205 -6.413 -7.801 1.00 0.00 N ATOM 0 H GLN A 842 -7.126 -1.566 -7.464 1.00 0.00 H new ATOM 0 HA GLN A 842 -9.621 -2.776 -7.808 1.00 0.00 H new ATOM 0 HB2 GLN A 842 -7.056 -3.422 -6.383 1.00 0.00 H new ATOM 0 HB3 GLN A 842 -8.460 -4.409 -6.029 1.00 0.00 H new ATOM 0 HG2 GLN A 842 -8.627 -4.500 -8.698 1.00 0.00 H new ATOM 0 HG3 GLN A 842 -6.915 -4.145 -8.584 1.00 0.00 H new ATOM 0 HE21 GLN A 842 -5.479 -5.733 -8.027 1.00 0.00 H new ATOM 0 HE22 GLN A 842 -5.955 -7.384 -7.613 1.00 0.00 H new ATOM 1036 N TYR A 843 -9.009 -1.888 -4.674 1.00 0.00 N ATOM 1037 CA TYR A 843 -9.649 -1.582 -3.401 1.00 0.00 C ATOM 1038 C TYR A 843 -10.765 -0.558 -3.584 1.00 0.00 C ATOM 1039 O TYR A 843 -11.918 -0.811 -3.233 1.00 0.00 O ATOM 1040 CB TYR A 843 -8.617 -1.054 -2.402 1.00 0.00 C ATOM 1041 CG TYR A 843 -9.069 -1.142 -0.962 1.00 0.00 C ATOM 1042 CD1 TYR A 843 -10.146 -0.392 -0.504 1.00 0.00 C ATOM 1043 CD2 TYR A 843 -8.420 -1.974 -0.058 1.00 0.00 C ATOM 1044 CE1 TYR A 843 -10.562 -0.468 0.811 1.00 0.00 C ATOM 1045 CE2 TYR A 843 -8.830 -2.058 1.258 1.00 0.00 C ATOM 1046 CZ TYR A 843 -9.901 -1.303 1.688 1.00 0.00 C ATOM 1047 OH TYR A 843 -10.312 -1.383 2.999 1.00 0.00 O ATOM 0 H TYR A 843 -7.993 -1.793 -4.669 1.00 0.00 H new ATOM 0 HA TYR A 843 -10.085 -2.502 -3.012 1.00 0.00 H new ATOM 0 HB2 TYR A 843 -7.690 -1.616 -2.518 1.00 0.00 H new ATOM 0 HB3 TYR A 843 -8.391 -0.015 -2.640 1.00 0.00 H new ATOM 0 HD1 TYR A 843 -10.667 0.262 -1.188 1.00 0.00 H new ATOM 0 HD2 TYR A 843 -7.580 -2.566 -0.391 1.00 0.00 H new ATOM 0 HE1 TYR A 843 -11.400 0.123 1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 843 -8.315 -2.711 1.947 1.00 0.00 H new ATOM 0 HH TYR A 843 -9.742 -2.017 3.483 1.00 0.00 H new ATOM 1057 N ILE A 844 -10.414 0.598 -4.138 1.00 0.00 N ATOM 1058 CA ILE A 844 -11.386 1.659 -4.370 1.00 0.00 C ATOM 1059 C ILE A 844 -12.603 1.135 -5.124 1.00 0.00 C ATOM 1060 O ILE A 844 -13.741 1.338 -4.703 1.00 0.00 O ATOM 1061 CB ILE A 844 -10.767 2.825 -5.163 1.00 0.00 C ATOM 1062 CG1 ILE A 844 -9.588 3.425 -4.395 1.00 0.00 C ATOM 1063 CG2 ILE A 844 -11.817 3.888 -5.448 1.00 0.00 C ATOM 1064 CD1 ILE A 844 -9.826 3.523 -2.904 1.00 0.00 C ATOM 0 H ILE A 844 -9.464 0.823 -4.434 1.00 0.00 H new ATOM 0 HA ILE A 844 -11.698 2.021 -3.390 1.00 0.00 H new ATOM 0 HB ILE A 844 -10.398 2.442 -6.115 1.00 0.00 H new ATOM 0 HG12 ILE A 844 -8.701 2.817 -4.574 1.00 0.00 H new ATOM 0 HG13 ILE A 844 -9.377 4.420 -4.787 1.00 0.00 H new ATOM 0 HG21 ILE A 844 -11.364 4.705 -6.009 1.00 0.00 H new ATOM 0 HG22 ILE A 844 -12.627 3.452 -6.032 1.00 0.00 H new ATOM 0 HG23 ILE A 844 -12.213 4.270 -4.507 1.00 0.00 H new ATOM 0 HD11 ILE A 844 -8.949 3.957 -2.423 1.00 0.00 H new ATOM 0 HD12 ILE A 844 -10.694 4.155 -2.715 1.00 0.00 H new ATOM 0 HD13 ILE A 844 -10.007 2.528 -2.498 1.00 0.00 H new ATOM 1076 N GLU A 845 -12.354 0.457 -6.241 1.00 0.00 N ATOM 1077 CA GLU A 845 -13.430 -0.098 -7.053 1.00 0.00 C ATOM 1078 C GLU A 845 -14.439 -0.843 -6.184 1.00 0.00 C ATOM 1079 O GLU A 845 -15.650 -0.682 -6.341 1.00 0.00 O ATOM 1080 CB GLU A 845 -12.863 -1.040 -8.117 1.00 0.00 C ATOM 1081 CG GLU A 845 -12.245 -0.317 -9.302 1.00 0.00 C ATOM 1082 CD GLU A 845 -11.240 -1.174 -10.048 1.00 0.00 C ATOM 1083 OE1 GLU A 845 -11.476 -2.394 -10.173 1.00 0.00 O ATOM 1084 OE2 GLU A 845 -10.218 -0.623 -10.508 1.00 0.00 O ATOM 0 H GLU A 845 -11.417 0.279 -6.603 1.00 0.00 H new ATOM 0 HA GLU A 845 -13.942 0.729 -7.546 1.00 0.00 H new ATOM 0 HB2 GLU A 845 -12.109 -1.680 -7.659 1.00 0.00 H new ATOM 0 HB3 GLU A 845 -13.660 -1.692 -8.475 1.00 0.00 H new ATOM 0 HG2 GLU A 845 -13.035 -0.010 -9.988 1.00 0.00 H new ATOM 0 HG3 GLU A 845 -11.754 0.592 -8.953 1.00 0.00 H new ATOM 1091 N LYS A 846 -13.932 -1.660 -5.267 1.00 0.00 N ATOM 1092 CA LYS A 846 -14.786 -2.430 -4.371 1.00 0.00 C ATOM 1093 C LYS A 846 -15.655 -1.509 -3.521 1.00 0.00 C ATOM 1094 O LYS A 846 -16.862 -1.720 -3.396 1.00 0.00 O ATOM 1095 CB LYS A 846 -13.936 -3.325 -3.467 1.00 0.00 C ATOM 1096 CG LYS A 846 -14.724 -4.437 -2.797 1.00 0.00 C ATOM 1097 CD LYS A 846 -13.812 -5.548 -2.304 1.00 0.00 C ATOM 1098 CE LYS A 846 -14.485 -6.384 -1.226 1.00 0.00 C ATOM 1099 NZ LYS A 846 -13.545 -7.365 -0.617 1.00 0.00 N ATOM 0 H LYS A 846 -12.933 -1.806 -5.125 1.00 0.00 H new ATOM 0 HA LYS A 846 -15.439 -3.055 -4.980 1.00 0.00 H new ATOM 0 HB2 LYS A 846 -13.133 -3.765 -4.058 1.00 0.00 H new ATOM 0 HB3 LYS A 846 -13.467 -2.710 -2.699 1.00 0.00 H new ATOM 0 HG2 LYS A 846 -15.289 -4.030 -1.958 1.00 0.00 H new ATOM 0 HG3 LYS A 846 -15.449 -4.846 -3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 846 -13.532 -6.188 -3.140 1.00 0.00 H new ATOM 0 HD3 LYS A 846 -12.892 -5.117 -1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 846 -14.878 -5.727 -0.450 1.00 0.00 H new ATOM 0 HE3 LYS A 846 -15.335 -6.914 -1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 846 -14.042 -7.915 0.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 846 -13.189 -8.008 -1.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 846 -12.746 -6.858 -0.185 1.00 0.00 H new ATOM 1113 N ILE A 847 -15.034 -0.487 -2.941 1.00 0.00 N ATOM 1114 CA ILE A 847 -15.752 0.467 -2.106 1.00 0.00 C ATOM 1115 C ILE A 847 -16.938 1.069 -2.853 1.00 0.00 C ATOM 1116 O ILE A 847 -18.091 0.870 -2.471 1.00 0.00 O ATOM 1117 CB ILE A 847 -14.829 1.605 -1.630 1.00 0.00 C ATOM 1118 CG1 ILE A 847 -13.634 1.034 -0.865 1.00 0.00 C ATOM 1119 CG2 ILE A 847 -15.602 2.585 -0.760 1.00 0.00 C ATOM 1120 CD1 ILE A 847 -12.572 2.064 -0.547 1.00 0.00 C ATOM 0 H ILE A 847 -14.036 -0.299 -3.034 1.00 0.00 H new ATOM 0 HA ILE A 847 -16.114 -0.084 -1.238 1.00 0.00 H new ATOM 0 HB ILE A 847 -14.456 2.140 -2.503 1.00 0.00 H new ATOM 0 HG12 ILE A 847 -13.987 0.589 0.065 1.00 0.00 H new ATOM 0 HG13 ILE A 847 -13.187 0.232 -1.452 1.00 0.00 H new ATOM 0 HG21 ILE A 847 -14.936 3.383 -0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 847 -16.424 3.012 -1.335 1.00 0.00 H new ATOM 0 HG23 ILE A 847 -16.000 2.063 0.110 1.00 0.00 H new ATOM 0 HD11 ILE A 847 -11.755 1.589 -0.004 1.00 0.00 H new ATOM 0 HD12 ILE A 847 -12.191 2.492 -1.474 1.00 0.00 H new ATOM 0 HD13 ILE A 847 -13.004 2.854 0.067 1.00 0.00 H new ATOM 1132 N ALA A 848 -16.646 1.804 -3.921 1.00 0.00 N ATOM 1133 CA ALA A 848 -17.688 2.431 -4.724 1.00 0.00 C ATOM 1134 C ALA A 848 -18.729 1.410 -5.168 1.00 0.00 C ATOM 1135 O ALA A 848 -19.930 1.677 -5.136 1.00 0.00 O ATOM 1136 CB ALA A 848 -17.077 3.125 -5.933 1.00 0.00 C ATOM 0 H ALA A 848 -15.697 1.980 -4.250 1.00 0.00 H new ATOM 0 HA ALA A 848 -18.189 3.176 -4.106 1.00 0.00 H new ATOM 0 HB1 ALA A 848 -17.867 3.589 -6.524 1.00 0.00 H new ATOM 0 HB2 ALA A 848 -16.377 3.891 -5.598 1.00 0.00 H new ATOM 0 HB3 ALA A 848 -16.549 2.393 -6.544 1.00 0.00 H new