USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 382 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 652 SER OG : rot 180:sc= 0 USER MOD Single : A 660 GLN : amide:sc= -0.119 X(o=-0.12,f=-0.19) USER MOD Single : A 661 SER OG : rot 180:sc= 0 USER MOD Single : A 664 GLN : amide:sc= -0.186 K(o=-0.19,f=-2.2) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= -0.854 K(o=-0.85,f=-3.1!) USER MOD Single : A 677 THR OG1 : rot 72:sc= 0.255 USER MOD Single : A 679 SER OG : rot -72:sc= 0.491 USER MOD Single : A 681 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 686 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 687 TYR OH : rot 180:sc= 0 USER MOD Single : A 688 THR OG1 : rot -10:sc= -0.583 USER MOD Single : A 691 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 694 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 695 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 696 GLN : amide:sc= -0.0889 X(o=-0.089,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 125.596 -11.639 4.295 1.00 0.00 N ATOM 191 CA ILE A 651 124.432 -10.766 4.373 1.00 0.00 C ATOM 192 C ILE A 651 123.141 -11.551 4.166 1.00 0.00 C ATOM 193 O ILE A 651 123.065 -12.425 3.303 1.00 0.00 O ATOM 194 CB ILE A 651 124.504 -9.635 3.327 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.870 -8.950 3.379 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.389 -8.628 3.558 1.00 0.00 C ATOM 197 CD1 ILE A 651 126.074 -7.926 2.285 1.00 0.00 C ATOM 0 HA ILE A 651 124.433 -10.328 5.371 1.00 0.00 H new ATOM 0 HB ILE A 651 124.374 -10.068 2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.987 -8.463 4.347 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.650 -9.708 3.307 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.454 -7.836 2.812 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.424 -9.128 3.474 1.00 0.00 H new ATOM 0 HG23 ILE A 651 123.489 -8.197 4.554 1.00 0.00 H new ATOM 0 HD11 ILE A 651 127.064 -7.481 2.384 1.00 0.00 H new ATOM 0 HD12 ILE A 651 125.990 -8.411 1.312 1.00 0.00 H new ATOM 0 HD13 ILE A 651 125.316 -7.147 2.369 1.00 0.00 H new ATOM 209 N SER A 652 122.127 -11.233 4.966 1.00 0.00 N ATOM 210 CA SER A 652 120.838 -11.908 4.870 1.00 0.00 C ATOM 211 C SER A 652 120.226 -11.723 3.486 1.00 0.00 C ATOM 212 O SER A 652 120.429 -10.695 2.840 1.00 0.00 O ATOM 213 CB SER A 652 119.882 -11.377 5.939 1.00 0.00 C ATOM 214 OG SER A 652 120.339 -11.699 7.241 1.00 0.00 O ATOM 0 H SER A 652 122.174 -10.513 5.687 1.00 0.00 H new ATOM 0 HA SER A 652 121.001 -12.973 5.033 1.00 0.00 H new ATOM 0 HB2 SER A 652 119.787 -10.296 5.841 1.00 0.00 H new ATOM 0 HB3 SER A 652 118.889 -11.799 5.785 1.00 0.00 H new ATOM 0 HG SER A 652 119.710 -11.346 7.905 1.00 0.00 H new ATOM 220 N VAL A 653 119.480 -12.725 3.035 1.00 0.00 N ATOM 221 CA VAL A 653 118.839 -12.672 1.727 1.00 0.00 C ATOM 222 C VAL A 653 117.885 -11.487 1.629 1.00 0.00 C ATOM 223 O VAL A 653 117.757 -10.865 0.574 1.00 0.00 O ATOM 224 CB VAL A 653 118.060 -13.968 1.429 1.00 0.00 C ATOM 225 CG1 VAL A 653 117.570 -13.979 -0.010 1.00 0.00 C ATOM 226 CG2 VAL A 653 118.926 -15.187 1.714 1.00 0.00 C ATOM 0 H VAL A 653 119.304 -13.584 3.556 1.00 0.00 H new ATOM 0 HA VAL A 653 119.635 -12.557 0.991 1.00 0.00 H new ATOM 0 HB VAL A 653 117.190 -14.006 2.084 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.022 -14.902 -0.201 1.00 0.00 H new ATOM 0 HG12 VAL A 653 116.912 -13.126 -0.177 1.00 0.00 H new ATOM 0 HG13 VAL A 653 118.423 -13.917 -0.685 1.00 0.00 H new ATOM 0 HG21 VAL A 653 118.360 -16.094 1.498 1.00 0.00 H new ATOM 0 HG22 VAL A 653 119.816 -15.156 1.085 1.00 0.00 H new ATOM 0 HG23 VAL A 653 119.223 -15.185 2.763 1.00 0.00 H new ATOM 236 N GLU A 654 117.217 -11.179 2.736 1.00 0.00 N ATOM 237 CA GLU A 654 116.274 -10.066 2.774 1.00 0.00 C ATOM 238 C GLU A 654 116.987 -8.740 2.539 1.00 0.00 C ATOM 239 O GLU A 654 116.479 -7.866 1.837 1.00 0.00 O ATOM 240 CB GLU A 654 115.544 -10.036 4.119 1.00 0.00 C ATOM 241 CG GLU A 654 114.231 -9.271 4.081 1.00 0.00 C ATOM 242 CD GLU A 654 113.021 -10.183 4.129 1.00 0.00 C ATOM 243 OE1 GLU A 654 112.607 -10.560 5.246 1.00 0.00 O1- ATOM 244 OE2 GLU A 654 112.489 -10.523 3.052 1.00 0.00 O ATOM 0 H GLU A 654 117.311 -11.683 3.618 1.00 0.00 H new ATOM 0 HA GLU A 654 115.546 -10.211 1.976 1.00 0.00 H new ATOM 0 HB2 GLU A 654 115.350 -11.059 4.440 1.00 0.00 H new ATOM 0 HB3 GLU A 654 116.196 -9.585 4.867 1.00 0.00 H new ATOM 0 HG2 GLU A 654 114.193 -8.580 4.923 1.00 0.00 H new ATOM 0 HG3 GLU A 654 114.192 -8.670 3.173 1.00 0.00 H new ATOM 251 N ALA A 655 118.167 -8.594 3.135 1.00 0.00 N ATOM 252 CA ALA A 655 118.950 -7.374 2.989 1.00 0.00 C ATOM 253 C ALA A 655 119.451 -7.208 1.560 1.00 0.00 C ATOM 254 O ALA A 655 119.371 -6.121 0.986 1.00 0.00 O ATOM 255 CB ALA A 655 120.120 -7.380 3.962 1.00 0.00 C ATOM 0 H ALA A 655 118.601 -9.306 3.723 1.00 0.00 H new ATOM 0 HA ALA A 655 118.302 -6.528 3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 655 120.697 -6.463 3.843 1.00 0.00 H new ATOM 0 HB2 ALA A 655 119.744 -7.442 4.983 1.00 0.00 H new ATOM 0 HB3 ALA A 655 120.758 -8.240 3.758 1.00 0.00 H new ATOM 261 N LEU A 656 119.965 -8.292 0.989 1.00 0.00 N ATOM 262 CA LEU A 656 120.479 -8.267 -0.376 1.00 0.00 C ATOM 263 C LEU A 656 119.381 -7.882 -1.362 1.00 0.00 C ATOM 264 O LEU A 656 119.634 -7.196 -2.352 1.00 0.00 O ATOM 265 CB LEU A 656 121.060 -9.631 -0.749 1.00 0.00 C ATOM 266 CG LEU A 656 121.857 -9.660 -2.055 1.00 0.00 C ATOM 267 CD1 LEU A 656 123.193 -8.959 -1.880 1.00 0.00 C ATOM 268 CD2 LEU A 656 122.060 -11.093 -2.522 1.00 0.00 C ATOM 0 H LEU A 656 120.037 -9.199 1.450 1.00 0.00 H new ATOM 0 HA LEU A 656 121.269 -7.518 -0.428 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.707 -9.967 0.061 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.243 -10.349 -0.824 1.00 0.00 H new ATOM 0 HG LEU A 656 121.289 -9.127 -2.818 1.00 0.00 H new ATOM 0 HD11 LEU A 656 123.746 -8.990 -2.819 1.00 0.00 H new ATOM 0 HD12 LEU A 656 123.024 -7.921 -1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.769 -9.462 -1.103 1.00 0.00 H new ATOM 0 HD21 LEU A 656 122.629 -11.096 -3.452 1.00 0.00 H new ATOM 0 HD22 LEU A 656 122.607 -11.650 -1.761 1.00 0.00 H new ATOM 0 HD23 LEU A 656 121.090 -11.562 -2.688 1.00 0.00 H new ATOM 280 N GLY A 657 118.161 -8.329 -1.086 1.00 0.00 N ATOM 281 CA GLY A 657 117.043 -8.022 -1.958 1.00 0.00 C ATOM 282 C GLY A 657 116.642 -6.561 -1.895 1.00 0.00 C ATOM 283 O GLY A 657 116.416 -5.928 -2.926 1.00 0.00 O ATOM 0 H GLY A 657 117.926 -8.899 -0.273 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.305 -8.280 -2.984 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.190 -8.642 -1.682 1.00 0.00 H new ATOM 287 N ILE A 658 116.555 -6.025 -0.683 1.00 0.00 N ATOM 288 CA ILE A 658 116.179 -4.631 -0.488 1.00 0.00 C ATOM 289 C ILE A 658 117.318 -3.697 -0.884 1.00 0.00 C ATOM 290 O ILE A 658 117.086 -2.597 -1.386 1.00 0.00 O ATOM 291 CB ILE A 658 115.784 -4.351 0.975 1.00 0.00 C ATOM 292 CG1 ILE A 658 114.759 -5.380 1.455 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.233 -2.940 1.116 1.00 0.00 C ATOM 294 CD1 ILE A 658 114.678 -5.493 2.963 1.00 0.00 C ATOM 0 H ILE A 658 116.740 -6.536 0.180 1.00 0.00 H new ATOM 0 HA ILE A 658 115.317 -4.444 -1.128 1.00 0.00 H new ATOM 0 HB ILE A 658 116.674 -4.435 1.598 1.00 0.00 H new ATOM 0 HG12 ILE A 658 113.777 -5.112 1.065 1.00 0.00 H new ATOM 0 HG13 ILE A 658 115.012 -6.355 1.038 1.00 0.00 H new ATOM 0 HG21 ILE A 658 114.959 -2.759 2.155 1.00 0.00 H new ATOM 0 HG22 ILE A 658 115.993 -2.221 0.810 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.352 -2.828 0.484 1.00 0.00 H new ATOM 0 HD11 ILE A 658 113.932 -6.240 3.232 1.00 0.00 H new ATOM 0 HD12 ILE A 658 115.649 -5.791 3.358 1.00 0.00 H new ATOM 0 HD13 ILE A 658 114.395 -4.529 3.385 1.00 0.00 H new ATOM 306 N LEU A 659 118.549 -4.144 -0.658 1.00 0.00 N ATOM 307 CA LEU A 659 119.724 -3.347 -0.992 1.00 0.00 C ATOM 308 C LEU A 659 119.774 -3.056 -2.488 1.00 0.00 C ATOM 309 O LEU A 659 119.889 -1.902 -2.902 1.00 0.00 O ATOM 310 CB LEU A 659 120.999 -4.077 -0.560 1.00 0.00 C ATOM 311 CG LEU A 659 121.457 -3.791 0.871 1.00 0.00 C ATOM 312 CD1 LEU A 659 122.565 -4.749 1.276 1.00 0.00 C ATOM 313 CD2 LEU A 659 121.920 -2.349 1.003 1.00 0.00 C ATOM 0 H LEU A 659 118.759 -5.053 -0.245 1.00 0.00 H new ATOM 0 HA LEU A 659 119.656 -2.400 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.838 -5.150 -0.666 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.804 -3.806 -1.244 1.00 0.00 H new ATOM 0 HG LEU A 659 120.611 -3.942 1.542 1.00 0.00 H new ATOM 0 HD11 LEU A 659 122.879 -4.531 2.297 1.00 0.00 H new ATOM 0 HD12 LEU A 659 122.198 -5.774 1.220 1.00 0.00 H new ATOM 0 HD13 LEU A 659 123.413 -4.630 0.602 1.00 0.00 H new ATOM 0 HD21 LEU A 659 122.242 -2.163 2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.752 -2.170 0.322 1.00 0.00 H new ATOM 0 HD23 LEU A 659 121.098 -1.679 0.754 1.00 0.00 H new ATOM 325 N GLN A 660 119.686 -4.108 -3.295 1.00 0.00 N ATOM 326 CA GLN A 660 119.721 -3.966 -4.745 1.00 0.00 C ATOM 327 C GLN A 660 118.572 -3.089 -5.233 1.00 0.00 C ATOM 328 O GLN A 660 118.716 -2.345 -6.203 1.00 0.00 O ATOM 329 CB GLN A 660 119.650 -5.340 -5.414 1.00 0.00 C ATOM 330 CG GLN A 660 120.839 -6.232 -5.100 1.00 0.00 C ATOM 331 CD GLN A 660 122.154 -5.630 -5.555 1.00 0.00 C ATOM 332 OE1 GLN A 660 123.021 -5.318 -4.738 1.00 0.00 O ATOM 333 NE2 GLN A 660 122.310 -5.466 -6.863 1.00 0.00 N ATOM 0 H GLN A 660 119.590 -5.069 -2.968 1.00 0.00 H new ATOM 0 HA GLN A 660 120.661 -3.486 -5.016 1.00 0.00 H new ATOM 0 HB2 GLN A 660 118.736 -5.842 -5.097 1.00 0.00 H new ATOM 0 HB3 GLN A 660 119.582 -5.206 -6.494 1.00 0.00 H new ATOM 0 HG2 GLN A 660 120.879 -6.414 -4.026 1.00 0.00 H new ATOM 0 HG3 GLN A 660 120.700 -7.200 -5.582 1.00 0.00 H new ATOM 0 HE21 GLN A 660 121.565 -5.739 -7.504 1.00 0.00 H new ATOM 0 HE22 GLN A 660 123.175 -5.067 -7.227 1.00 0.00 H new ATOM 342 N SER A 661 117.434 -3.178 -4.552 1.00 0.00 N ATOM 343 CA SER A 661 116.263 -2.391 -4.916 1.00 0.00 C ATOM 344 C SER A 661 116.527 -0.902 -4.720 1.00 0.00 C ATOM 345 O SER A 661 116.059 -0.069 -5.498 1.00 0.00 O ATOM 346 CB SER A 661 115.054 -2.820 -4.084 1.00 0.00 C ATOM 347 OG SER A 661 114.376 -3.907 -4.690 1.00 0.00 O ATOM 0 H SER A 661 117.299 -3.787 -3.745 1.00 0.00 H new ATOM 0 HA SER A 661 116.050 -2.569 -5.970 1.00 0.00 H new ATOM 0 HB2 SER A 661 115.380 -3.103 -3.083 1.00 0.00 H new ATOM 0 HB3 SER A 661 114.370 -1.979 -3.970 1.00 0.00 H new ATOM 0 HG SER A 661 113.608 -4.163 -4.137 1.00 0.00 H new ATOM 353 N PHE A 662 117.281 -0.573 -3.678 1.00 0.00 N ATOM 354 CA PHE A 662 117.610 0.816 -3.380 1.00 0.00 C ATOM 355 C PHE A 662 118.436 1.431 -4.504 1.00 0.00 C ATOM 356 O PHE A 662 118.266 2.601 -4.845 1.00 0.00 O ATOM 357 CB PHE A 662 118.375 0.910 -2.058 1.00 0.00 C ATOM 358 CG PHE A 662 118.686 2.320 -1.643 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.668 3.048 -2.298 1.00 0.00 C ATOM 360 CD2 PHE A 662 117.999 2.916 -0.599 1.00 0.00 C ATOM 361 CE1 PHE A 662 119.955 4.345 -1.919 1.00 0.00 C ATOM 362 CE2 PHE A 662 118.283 4.213 -0.214 1.00 0.00 C ATOM 363 CZ PHE A 662 119.264 4.928 -0.875 1.00 0.00 C ATOM 0 H PHE A 662 117.676 -1.249 -3.025 1.00 0.00 H new ATOM 0 HA PHE A 662 116.677 1.373 -3.291 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.789 0.430 -1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.307 0.352 -2.147 1.00 0.00 H new ATOM 0 HD1 PHE A 662 120.214 2.596 -3.113 1.00 0.00 H new ATOM 0 HD2 PHE A 662 117.232 2.361 -0.079 1.00 0.00 H new ATOM 0 HE1 PHE A 662 120.720 4.903 -2.439 1.00 0.00 H new ATOM 0 HE2 PHE A 662 117.739 4.667 0.602 1.00 0.00 H new ATOM 0 HZ PHE A 662 119.490 5.941 -0.576 1.00 0.00 H new ATOM 373 N ILE A 663 119.332 0.633 -5.076 1.00 0.00 N ATOM 374 CA ILE A 663 120.185 1.097 -6.163 1.00 0.00 C ATOM 375 C ILE A 663 119.386 1.264 -7.452 1.00 0.00 C ATOM 376 O ILE A 663 119.694 2.123 -8.278 1.00 0.00 O ATOM 377 CB ILE A 663 121.352 0.125 -6.417 1.00 0.00 C ATOM 378 CG1 ILE A 663 122.082 -0.187 -5.109 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.318 0.708 -7.440 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.883 -1.470 -5.155 1.00 0.00 C ATOM 0 H ILE A 663 119.486 -0.338 -4.804 1.00 0.00 H new ATOM 0 HA ILE A 663 120.589 2.063 -5.859 1.00 0.00 H new ATOM 0 HB ILE A 663 120.946 -0.805 -6.816 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.750 0.640 -4.869 1.00 0.00 H new ATOM 0 HG13 ILE A 663 121.352 -0.252 -4.302 1.00 0.00 H new ATOM 0 HG21 ILE A 663 123.137 0.008 -7.608 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.792 0.883 -8.379 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.718 1.651 -7.067 1.00 0.00 H new ATOM 0 HD11 ILE A 663 123.373 -1.627 -4.194 1.00 0.00 H new ATOM 0 HD12 ILE A 663 122.217 -2.307 -5.364 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.636 -1.401 -5.940 1.00 0.00 H new ATOM 392 N GLN A 664 118.361 0.435 -7.618 1.00 0.00 N ATOM 393 CA GLN A 664 117.518 0.491 -8.807 1.00 0.00 C ATOM 394 C GLN A 664 116.444 1.565 -8.663 1.00 0.00 C ATOM 395 O GLN A 664 116.024 2.173 -9.647 1.00 0.00 O ATOM 396 CB GLN A 664 116.865 -0.870 -9.059 1.00 0.00 C ATOM 397 CG GLN A 664 117.626 -1.735 -10.050 1.00 0.00 C ATOM 398 CD GLN A 664 118.993 -2.142 -9.536 1.00 0.00 C ATOM 399 OE1 GLN A 664 119.863 -1.298 -9.314 1.00 0.00 O ATOM 400 NE2 GLN A 664 119.192 -3.441 -9.346 1.00 0.00 N ATOM 0 H GLN A 664 118.094 -0.283 -6.945 1.00 0.00 H new ATOM 0 HA GLN A 664 118.149 0.747 -9.658 1.00 0.00 H new ATOM 0 HB2 GLN A 664 116.781 -1.404 -8.113 1.00 0.00 H new ATOM 0 HB3 GLN A 664 115.851 -0.715 -9.428 1.00 0.00 H new ATOM 0 HG2 GLN A 664 117.043 -2.629 -10.269 1.00 0.00 H new ATOM 0 HG3 GLN A 664 117.741 -1.192 -10.988 1.00 0.00 H new ATOM 0 HE21 GLN A 664 118.444 -4.106 -9.543 1.00 0.00 H new ATOM 0 HE22 GLN A 664 120.093 -3.774 -9.003 1.00 0.00 H new ATOM 409 N ASP A 665 116.006 1.794 -7.429 1.00 0.00 N ATOM 410 CA ASP A 665 114.982 2.795 -7.156 1.00 0.00 C ATOM 411 C ASP A 665 115.597 4.183 -7.025 1.00 0.00 C ATOM 412 O ASP A 665 115.067 5.163 -7.549 1.00 0.00 O ATOM 413 CB ASP A 665 114.218 2.439 -5.878 1.00 0.00 C ATOM 414 CG ASP A 665 112.740 2.760 -5.980 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.126 2.412 -7.011 1.00 0.00 O ATOM 416 OD2 ASP A 665 112.196 3.358 -5.027 1.00 0.00 O1- ATOM 0 H ASP A 665 116.344 1.300 -6.603 1.00 0.00 H new ATOM 0 HA ASP A 665 114.287 2.805 -7.996 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.343 1.377 -5.667 1.00 0.00 H new ATOM 0 HB3 ASP A 665 114.648 2.983 -5.037 1.00 0.00 H new ATOM 421 N VAL A 666 116.722 4.263 -6.320 1.00 0.00 N ATOM 422 CA VAL A 666 117.410 5.531 -6.118 1.00 0.00 C ATOM 423 C VAL A 666 118.656 5.626 -6.994 1.00 0.00 C ATOM 424 O VAL A 666 118.718 6.440 -7.914 1.00 0.00 O ATOM 425 CB VAL A 666 117.818 5.722 -4.645 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.354 7.127 -4.417 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.640 5.437 -3.724 1.00 0.00 C ATOM 0 H VAL A 666 117.176 3.463 -5.879 1.00 0.00 H new ATOM 0 HA VAL A 666 116.710 6.318 -6.398 1.00 0.00 H new ATOM 0 HB VAL A 666 118.612 5.013 -4.412 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.637 7.243 -3.371 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.227 7.291 -5.049 1.00 0.00 H new ATOM 0 HG13 VAL A 666 117.583 7.856 -4.667 1.00 0.00 H new ATOM 0 HG21 VAL A 666 116.946 5.577 -2.687 1.00 0.00 H new ATOM 0 HG22 VAL A 666 115.823 6.120 -3.956 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.306 4.410 -3.868 1.00 0.00 H new ATOM 437 N GLY A 667 119.644 4.787 -6.701 1.00 0.00 N ATOM 438 CA GLY A 667 120.874 4.793 -7.471 1.00 0.00 C ATOM 439 C GLY A 667 122.081 4.408 -6.638 1.00 0.00 C ATOM 440 O GLY A 667 121.942 3.819 -5.566 1.00 0.00 O ATOM 0 H GLY A 667 119.615 4.103 -5.945 1.00 0.00 H new ATOM 0 HA2 GLY A 667 120.778 4.101 -8.308 1.00 0.00 H new ATOM 0 HA3 GLY A 667 121.030 5.786 -7.894 1.00 0.00 H new ATOM 444 N LEU A 668 123.269 4.741 -7.133 1.00 0.00 N ATOM 445 CA LEU A 668 124.506 4.426 -6.427 1.00 0.00 C ATOM 446 C LEU A 668 125.030 5.646 -5.677 1.00 0.00 C ATOM 447 O LEU A 668 126.239 5.817 -5.518 1.00 0.00 O ATOM 448 CB LEU A 668 125.564 3.923 -7.411 1.00 0.00 C ATOM 449 CG LEU A 668 125.112 2.778 -8.318 1.00 0.00 C ATOM 450 CD1 LEU A 668 125.716 2.926 -9.707 1.00 0.00 C ATOM 451 CD2 LEU A 668 125.489 1.436 -7.711 1.00 0.00 C ATOM 0 H LEU A 668 123.401 5.228 -8.019 1.00 0.00 H new ATOM 0 HA LEU A 668 124.292 3.641 -5.701 1.00 0.00 H new ATOM 0 HB2 LEU A 668 125.883 4.757 -8.036 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.437 3.596 -6.846 1.00 0.00 H new ATOM 0 HG LEU A 668 124.027 2.820 -8.410 1.00 0.00 H new ATOM 0 HD11 LEU A 668 125.383 2.102 -10.338 1.00 0.00 H new ATOM 0 HD12 LEU A 668 125.395 3.871 -10.145 1.00 0.00 H new ATOM 0 HD13 LEU A 668 126.803 2.911 -9.634 1.00 0.00 H new ATOM 0 HD21 LEU A 668 125.159 0.633 -8.370 1.00 0.00 H new ATOM 0 HD22 LEU A 668 126.571 1.383 -7.588 1.00 0.00 H new ATOM 0 HD23 LEU A 668 125.008 1.328 -6.739 1.00 0.00 H new ATOM 463 N TYR A 669 124.113 6.493 -5.219 1.00 0.00 N ATOM 464 CA TYR A 669 124.483 7.697 -4.487 1.00 0.00 C ATOM 465 C TYR A 669 123.485 7.981 -3.366 1.00 0.00 C ATOM 466 O TYR A 669 122.707 8.933 -3.441 1.00 0.00 O ATOM 467 CB TYR A 669 124.559 8.894 -5.437 1.00 0.00 C ATOM 468 CG TYR A 669 125.939 9.130 -6.006 1.00 0.00 C ATOM 469 CD1 TYR A 669 126.341 8.513 -7.184 1.00 0.00 C ATOM 470 CD2 TYR A 669 126.841 9.970 -5.365 1.00 0.00 C ATOM 471 CE1 TYR A 669 127.602 8.726 -7.707 1.00 0.00 C ATOM 472 CE2 TYR A 669 128.104 10.189 -5.882 1.00 0.00 C ATOM 473 CZ TYR A 669 128.479 9.564 -7.052 1.00 0.00 C ATOM 474 OH TYR A 669 129.736 9.780 -7.571 1.00 0.00 O ATOM 0 H TYR A 669 123.108 6.367 -5.343 1.00 0.00 H new ATOM 0 HA TYR A 669 125.464 7.535 -4.041 1.00 0.00 H new ATOM 0 HB2 TYR A 669 123.858 8.740 -6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 669 124.236 9.789 -4.906 1.00 0.00 H new ATOM 0 HD1 TYR A 669 125.656 7.856 -7.700 1.00 0.00 H new ATOM 0 HD2 TYR A 669 126.550 10.460 -4.447 1.00 0.00 H new ATOM 0 HE1 TYR A 669 127.899 8.239 -8.624 1.00 0.00 H new ATOM 0 HE2 TYR A 669 128.793 10.846 -5.372 1.00 0.00 H new ATOM 0 HH TYR A 669 130.228 10.396 -6.990 1.00 0.00 H new ATOM 484 N PRO A 670 123.494 7.155 -2.305 1.00 0.00 N ATOM 485 CA PRO A 670 122.586 7.323 -1.167 1.00 0.00 C ATOM 486 C PRO A 670 122.944 8.536 -0.314 1.00 0.00 C ATOM 487 O PRO A 670 123.849 9.298 -0.653 1.00 0.00 O ATOM 488 CB PRO A 670 122.776 6.032 -0.369 1.00 0.00 C ATOM 489 CG PRO A 670 124.154 5.579 -0.708 1.00 0.00 C ATOM 490 CD PRO A 670 124.389 5.995 -2.134 1.00 0.00 C ATOM 0 HA PRO A 670 121.558 7.495 -1.487 1.00 0.00 H new ATOM 0 HB2 PRO A 670 122.669 6.208 0.701 1.00 0.00 H new ATOM 0 HB3 PRO A 670 122.034 5.283 -0.644 1.00 0.00 H new ATOM 0 HG2 PRO A 670 124.889 6.033 -0.043 1.00 0.00 H new ATOM 0 HG3 PRO A 670 124.248 4.499 -0.596 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.431 6.263 -2.308 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.145 5.194 -2.831 1.00 0.00 H new ATOM 498 N ASP A 671 122.230 8.706 0.794 1.00 0.00 N ATOM 499 CA ASP A 671 122.473 9.826 1.695 1.00 0.00 C ATOM 500 C ASP A 671 122.870 9.331 3.082 1.00 0.00 C ATOM 501 O ASP A 671 122.710 8.153 3.402 1.00 0.00 O ATOM 502 CB ASP A 671 121.228 10.710 1.793 1.00 0.00 C ATOM 503 CG ASP A 671 121.238 11.836 0.779 1.00 0.00 C ATOM 504 OD1 ASP A 671 122.300 12.470 0.605 1.00 0.00 O1- ATOM 505 OD2 ASP A 671 120.183 12.085 0.158 1.00 0.00 O ATOM 0 H ASP A 671 121.479 8.082 1.089 1.00 0.00 H new ATOM 0 HA ASP A 671 123.296 10.414 1.289 1.00 0.00 H new ATOM 0 HB2 ASP A 671 120.338 10.098 1.644 1.00 0.00 H new ATOM 0 HB3 ASP A 671 121.161 11.129 2.797 1.00 0.00 H new ATOM 510 N GLU A 672 123.387 10.240 3.904 1.00 0.00 N ATOM 511 CA GLU A 672 123.807 9.896 5.258 1.00 0.00 C ATOM 512 C GLU A 672 122.639 9.332 6.063 1.00 0.00 C ATOM 513 O GLU A 672 122.770 8.304 6.728 1.00 0.00 O ATOM 514 CB GLU A 672 124.381 11.125 5.964 1.00 0.00 C ATOM 515 CG GLU A 672 125.882 11.282 5.788 1.00 0.00 C ATOM 516 CD GLU A 672 126.264 12.617 5.178 1.00 0.00 C ATOM 517 OE1 GLU A 672 126.114 12.774 3.949 1.00 0.00 O1- ATOM 518 OE2 GLU A 672 126.714 13.507 5.931 1.00 0.00 O ATOM 0 H GLU A 672 123.525 11.220 3.656 1.00 0.00 H new ATOM 0 HA GLU A 672 124.581 9.131 5.189 1.00 0.00 H new ATOM 0 HB2 GLU A 672 123.884 12.017 5.584 1.00 0.00 H new ATOM 0 HB3 GLU A 672 124.153 11.062 7.028 1.00 0.00 H new ATOM 0 HG2 GLU A 672 126.370 11.177 6.757 1.00 0.00 H new ATOM 0 HG3 GLU A 672 126.255 10.478 5.154 1.00 0.00 H new ATOM 525 N GLU A 673 121.499 10.011 5.996 1.00 0.00 N ATOM 526 CA GLU A 673 120.307 9.577 6.715 1.00 0.00 C ATOM 527 C GLU A 673 119.781 8.260 6.153 1.00 0.00 C ATOM 528 O GLU A 673 119.197 7.454 6.879 1.00 0.00 O ATOM 529 CB GLU A 673 119.220 10.649 6.638 1.00 0.00 C ATOM 530 CG GLU A 673 119.719 12.048 6.963 1.00 0.00 C ATOM 531 CD GLU A 673 118.790 12.795 7.899 1.00 0.00 C ATOM 532 OE1 GLU A 673 117.858 13.464 7.403 1.00 0.00 O1- ATOM 533 OE2 GLU A 673 118.995 12.714 9.128 1.00 0.00 O ATOM 0 H GLU A 673 121.375 10.864 5.451 1.00 0.00 H new ATOM 0 HA GLU A 673 120.580 9.422 7.759 1.00 0.00 H new ATOM 0 HB2 GLU A 673 118.792 10.649 5.636 1.00 0.00 H new ATOM 0 HB3 GLU A 673 118.417 10.390 7.328 1.00 0.00 H new ATOM 0 HG2 GLU A 673 120.708 11.981 7.416 1.00 0.00 H new ATOM 0 HG3 GLU A 673 119.830 12.614 6.038 1.00 0.00 H new ATOM 540 N ALA A 674 119.991 8.049 4.858 1.00 0.00 N ATOM 541 CA ALA A 674 119.537 6.832 4.197 1.00 0.00 C ATOM 542 C ALA A 674 120.200 5.599 4.803 1.00 0.00 C ATOM 543 O ALA A 674 119.559 4.563 4.983 1.00 0.00 O ATOM 544 CB ALA A 674 119.818 6.904 2.706 1.00 0.00 C ATOM 0 H ALA A 674 120.473 8.706 4.245 1.00 0.00 H new ATOM 0 HA ALA A 674 118.461 6.746 4.348 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.473 5.988 2.226 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.293 7.758 2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 674 120.890 7.018 2.543 1.00 0.00 H new ATOM 550 N ILE A 675 121.486 5.717 5.115 1.00 0.00 N ATOM 551 CA ILE A 675 122.236 4.612 5.700 1.00 0.00 C ATOM 552 C ILE A 675 121.829 4.378 7.150 1.00 0.00 C ATOM 553 O ILE A 675 121.824 3.244 7.628 1.00 0.00 O ATOM 554 CB ILE A 675 123.754 4.870 5.639 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.167 5.285 4.226 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.520 3.630 6.077 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.646 5.574 4.088 1.00 0.00 C ATOM 0 H ILE A 675 122.031 6.567 4.972 1.00 0.00 H new ATOM 0 HA ILE A 675 122.002 3.724 5.113 1.00 0.00 H new ATOM 0 HB ILE A 675 123.996 5.684 6.322 1.00 0.00 H new ATOM 0 HG12 ILE A 675 123.893 4.493 3.529 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.603 6.172 3.937 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.591 3.828 6.029 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.244 3.374 7.100 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.274 2.798 5.416 1.00 0.00 H new ATOM 0 HD11 ILE A 675 125.866 5.862 3.060 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.922 6.387 4.760 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.217 4.682 4.345 1.00 0.00 H new ATOM 569 N GLN A 676 121.485 5.458 7.844 1.00 0.00 N ATOM 570 CA GLN A 676 121.074 5.369 9.241 1.00 0.00 C ATOM 571 C GLN A 676 119.749 4.624 9.372 1.00 0.00 C ATOM 572 O GLN A 676 119.572 3.806 10.274 1.00 0.00 O ATOM 573 CB GLN A 676 120.947 6.768 9.847 1.00 0.00 C ATOM 574 CG GLN A 676 122.251 7.548 9.853 1.00 0.00 C ATOM 575 CD GLN A 676 122.066 8.986 10.299 1.00 0.00 C ATOM 576 OE1 GLN A 676 121.968 9.896 9.476 1.00 0.00 O ATOM 577 NE2 GLN A 676 122.020 9.197 11.609 1.00 0.00 N ATOM 0 H GLN A 676 121.483 6.404 7.463 1.00 0.00 H new ATOM 0 HA GLN A 676 121.838 4.813 9.784 1.00 0.00 H new ATOM 0 HB2 GLN A 676 120.199 7.331 9.288 1.00 0.00 H new ATOM 0 HB3 GLN A 676 120.581 6.680 10.870 1.00 0.00 H new ATOM 0 HG2 GLN A 676 122.963 7.054 10.515 1.00 0.00 H new ATOM 0 HG3 GLN A 676 122.683 7.534 8.853 1.00 0.00 H new ATOM 0 HE21 GLN A 676 122.105 8.412 12.255 1.00 0.00 H new ATOM 0 HE22 GLN A 676 121.899 10.144 11.969 1.00 0.00 H new ATOM 586 N THR A 677 118.822 4.913 8.464 1.00 0.00 N ATOM 587 CA THR A 677 117.514 4.271 8.477 1.00 0.00 C ATOM 588 C THR A 677 117.596 2.845 7.944 1.00 0.00 C ATOM 589 O THR A 677 116.893 1.953 8.417 1.00 0.00 O ATOM 590 CB THR A 677 116.491 5.061 7.639 1.00 0.00 C ATOM 591 OG1 THR A 677 116.504 6.440 8.024 1.00 0.00 O ATOM 592 CG2 THR A 677 115.091 4.493 7.817 1.00 0.00 C ATOM 0 H THR A 677 118.953 5.588 7.710 1.00 0.00 H new ATOM 0 HA THR A 677 117.183 4.250 9.515 1.00 0.00 H new ATOM 0 HB THR A 677 116.770 4.974 6.589 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.330 6.861 7.706 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.386 5.067 7.216 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.077 3.451 7.496 1.00 0.00 H new ATOM 0 HG23 THR A 677 114.805 4.553 8.867 1.00 0.00 H new ATOM 600 N LEU A 678 118.460 2.636 6.955 1.00 0.00 N ATOM 601 CA LEU A 678 118.634 1.317 6.359 1.00 0.00 C ATOM 602 C LEU A 678 119.311 0.363 7.335 1.00 0.00 C ATOM 603 O LEU A 678 119.001 -0.827 7.372 1.00 0.00 O ATOM 604 CB LEU A 678 119.458 1.422 5.074 1.00 0.00 C ATOM 605 CG LEU A 678 118.648 1.675 3.802 1.00 0.00 C ATOM 606 CD1 LEU A 678 119.446 2.514 2.817 1.00 0.00 C ATOM 607 CD2 LEU A 678 118.228 0.357 3.167 1.00 0.00 C ATOM 0 H LEU A 678 119.050 3.363 6.550 1.00 0.00 H new ATOM 0 HA LEU A 678 117.647 0.920 6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.183 2.228 5.191 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.024 0.499 4.948 1.00 0.00 H new ATOM 0 HG LEU A 678 117.749 2.229 4.071 1.00 0.00 H new ATOM 0 HD11 LEU A 678 118.852 2.683 1.919 1.00 0.00 H new ATOM 0 HD12 LEU A 678 119.695 3.472 3.273 1.00 0.00 H new ATOM 0 HD13 LEU A 678 120.364 1.989 2.552 1.00 0.00 H new ATOM 0 HD21 LEU A 678 117.652 0.556 2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 678 119.115 -0.223 2.912 1.00 0.00 H new ATOM 0 HD23 LEU A 678 117.615 -0.207 3.870 1.00 0.00 H new ATOM 619 N SER A 679 120.239 0.892 8.127 1.00 0.00 N ATOM 620 CA SER A 679 120.959 0.086 9.105 1.00 0.00 C ATOM 621 C SER A 679 120.016 -0.428 10.187 1.00 0.00 C ATOM 622 O SER A 679 120.098 -1.586 10.598 1.00 0.00 O ATOM 623 CB SER A 679 122.086 0.902 9.740 1.00 0.00 C ATOM 624 OG SER A 679 123.258 0.859 8.947 1.00 0.00 O ATOM 0 H SER A 679 120.509 1.875 8.110 1.00 0.00 H new ATOM 0 HA SER A 679 121.389 -0.771 8.586 1.00 0.00 H new ATOM 0 HB2 SER A 679 121.765 1.936 9.863 1.00 0.00 H new ATOM 0 HB3 SER A 679 122.303 0.515 10.736 1.00 0.00 H new ATOM 0 HG SER A 679 123.669 -0.028 9.019 1.00 0.00 H new ATOM 630 N ALA A 680 119.120 0.439 10.645 1.00 0.00 N ATOM 631 CA ALA A 680 118.161 0.073 11.681 1.00 0.00 C ATOM 632 C ALA A 680 117.109 -0.889 11.138 1.00 0.00 C ATOM 633 O ALA A 680 116.617 -1.756 11.859 1.00 0.00 O ATOM 634 CB ALA A 680 117.496 1.318 12.249 1.00 0.00 C ATOM 0 H ALA A 680 119.038 1.401 10.315 1.00 0.00 H new ATOM 0 HA ALA A 680 118.702 -0.433 12.480 1.00 0.00 H new ATOM 0 HB1 ALA A 680 116.783 1.029 13.021 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.255 1.971 12.681 1.00 0.00 H new ATOM 0 HB3 ALA A 680 116.974 1.847 11.452 1.00 0.00 H new ATOM 640 N GLN A 681 116.770 -0.729 9.863 1.00 0.00 N ATOM 641 CA GLN A 681 115.777 -1.585 9.223 1.00 0.00 C ATOM 642 C GLN A 681 116.391 -2.921 8.819 1.00 0.00 C ATOM 643 O GLN A 681 115.900 -3.982 9.205 1.00 0.00 O ATOM 644 CB GLN A 681 115.190 -0.888 7.994 1.00 0.00 C ATOM 645 CG GLN A 681 113.774 -1.332 7.662 1.00 0.00 C ATOM 646 CD GLN A 681 113.158 -0.521 6.539 1.00 0.00 C ATOM 647 OE1 GLN A 681 112.768 0.631 6.730 1.00 0.00 O ATOM 648 NE2 GLN A 681 113.066 -1.120 5.357 1.00 0.00 N ATOM 0 H GLN A 681 117.168 -0.015 9.253 1.00 0.00 H new ATOM 0 HA GLN A 681 114.979 -1.774 9.941 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.195 0.189 8.161 1.00 0.00 H new ATOM 0 HB3 GLN A 681 115.833 -1.081 7.135 1.00 0.00 H new ATOM 0 HG2 GLN A 681 113.784 -2.385 7.382 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.151 -1.245 8.552 1.00 0.00 H new ATOM 0 HE21 GLN A 681 113.402 -2.076 5.242 1.00 0.00 H new ATOM 0 HE22 GLN A 681 112.660 -0.624 4.564 1.00 0.00 H new ATOM 657 N LEU A 682 117.467 -2.862 8.042 1.00 0.00 N ATOM 658 CA LEU A 682 118.150 -4.067 7.586 1.00 0.00 C ATOM 659 C LEU A 682 118.908 -4.740 8.729 1.00 0.00 C ATOM 660 O LEU A 682 119.332 -5.890 8.611 1.00 0.00 O ATOM 661 CB LEU A 682 119.116 -3.732 6.447 1.00 0.00 C ATOM 662 CG LEU A 682 118.451 -3.443 5.101 1.00 0.00 C ATOM 663 CD1 LEU A 682 119.500 -3.132 4.044 1.00 0.00 C ATOM 664 CD2 LEU A 682 117.589 -4.620 4.669 1.00 0.00 C ATOM 0 H LEU A 682 117.885 -1.991 7.714 1.00 0.00 H new ATOM 0 HA LEU A 682 117.393 -4.762 7.222 1.00 0.00 H new ATOM 0 HB2 LEU A 682 119.709 -2.864 6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 682 119.809 -4.564 6.322 1.00 0.00 H new ATOM 0 HG LEU A 682 117.808 -2.570 5.214 1.00 0.00 H new ATOM 0 HD11 LEU A 682 119.009 -2.929 3.092 1.00 0.00 H new ATOM 0 HD12 LEU A 682 120.076 -2.258 4.349 1.00 0.00 H new ATOM 0 HD13 LEU A 682 120.168 -3.986 3.932 1.00 0.00 H new ATOM 0 HD21 LEU A 682 117.123 -4.397 3.709 1.00 0.00 H new ATOM 0 HD22 LEU A 682 118.211 -5.510 4.573 1.00 0.00 H new ATOM 0 HD23 LEU A 682 116.815 -4.797 5.415 1.00 0.00 H new ATOM 676 N ASP A 683 119.077 -4.020 9.838 1.00 0.00 N ATOM 677 CA ASP A 683 119.785 -4.553 10.996 1.00 0.00 C ATOM 678 C ASP A 683 121.251 -4.814 10.664 1.00 0.00 C ATOM 679 O ASP A 683 121.867 -5.731 11.207 1.00 0.00 O ATOM 680 CB ASP A 683 119.121 -5.842 11.483 1.00 0.00 C ATOM 681 CG ASP A 683 117.642 -5.661 11.762 1.00 0.00 C ATOM 682 OD1 ASP A 683 117.272 -4.627 12.356 1.00 0.00 O ATOM 683 OD2 ASP A 683 116.853 -6.553 11.386 1.00 0.00 O1- ATOM 0 H ASP A 683 118.733 -3.067 9.956 1.00 0.00 H new ATOM 0 HA ASP A 683 119.738 -3.809 11.791 1.00 0.00 H new ATOM 0 HB2 ASP A 683 119.254 -6.622 10.733 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.620 -6.184 12.390 1.00 0.00 H new ATOM 688 N LEU A 684 121.804 -4.002 9.769 1.00 0.00 N ATOM 689 CA LEU A 684 123.198 -4.144 9.366 1.00 0.00 C ATOM 690 C LEU A 684 124.010 -2.920 9.782 1.00 0.00 C ATOM 691 O LEU A 684 123.502 -1.799 9.777 1.00 0.00 O ATOM 692 CB LEU A 684 123.294 -4.344 7.852 1.00 0.00 C ATOM 693 CG LEU A 684 123.088 -5.783 7.374 1.00 0.00 C ATOM 694 CD1 LEU A 684 122.892 -5.821 5.865 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.268 -6.653 7.783 1.00 0.00 C ATOM 0 H LEU A 684 121.308 -3.239 9.309 1.00 0.00 H new ATOM 0 HA LEU A 684 123.610 -5.020 9.868 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.553 -3.707 7.369 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.274 -4.003 7.517 1.00 0.00 H new ATOM 0 HG LEU A 684 122.189 -6.179 7.846 1.00 0.00 H new ATOM 0 HD11 LEU A 684 122.747 -6.852 5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 684 122.016 -5.230 5.597 1.00 0.00 H new ATOM 0 HD13 LEU A 684 123.773 -5.408 5.373 1.00 0.00 H new ATOM 0 HD21 LEU A 684 124.106 -7.673 7.435 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.182 -6.259 7.338 1.00 0.00 H new ATOM 0 HD23 LEU A 684 124.363 -6.650 8.869 1.00 0.00 H new ATOM 707 N PRO A 685 125.290 -3.117 10.146 1.00 0.00 N ATOM 708 CA PRO A 685 126.167 -2.019 10.565 1.00 0.00 C ATOM 709 C PRO A 685 126.209 -0.891 9.539 1.00 0.00 C ATOM 710 O PRO A 685 125.714 -1.037 8.421 1.00 0.00 O ATOM 711 CB PRO A 685 127.540 -2.683 10.684 1.00 0.00 C ATOM 712 CG PRO A 685 127.248 -4.123 10.927 1.00 0.00 C ATOM 713 CD PRO A 685 125.979 -4.420 10.179 1.00 0.00 C ATOM 0 HA PRO A 685 125.824 -1.554 11.489 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.125 -2.546 9.775 1.00 0.00 H new ATOM 0 HB3 PRO A 685 128.117 -2.253 11.502 1.00 0.00 H new ATOM 0 HG2 PRO A 685 128.065 -4.752 10.574 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.129 -4.323 11.992 1.00 0.00 H new ATOM 0 HD2 PRO A 685 126.182 -4.793 9.175 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.382 -5.178 10.686 1.00 0.00 H new ATOM 721 N LYS A 686 126.800 0.233 9.926 1.00 0.00 N ATOM 722 CA LYS A 686 126.905 1.386 9.040 1.00 0.00 C ATOM 723 C LYS A 686 127.992 1.170 7.993 1.00 0.00 C ATOM 724 O LYS A 686 127.750 1.313 6.794 1.00 0.00 O ATOM 725 CB LYS A 686 127.204 2.652 9.848 1.00 0.00 C ATOM 726 CG LYS A 686 125.958 3.390 10.303 1.00 0.00 C ATOM 727 CD LYS A 686 125.136 2.555 11.272 1.00 0.00 C ATOM 728 CE LYS A 686 124.037 3.377 11.924 1.00 0.00 C ATOM 729 NZ LYS A 686 124.427 3.852 13.280 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.214 0.371 10.848 1.00 0.00 H new ATOM 0 HA LYS A 686 125.950 1.507 8.528 1.00 0.00 H new ATOM 0 HB2 LYS A 686 127.797 2.384 10.722 1.00 0.00 H new ATOM 0 HB3 LYS A 686 127.814 3.323 9.243 1.00 0.00 H new ATOM 0 HG2 LYS A 686 126.244 4.327 10.781 1.00 0.00 H new ATOM 0 HG3 LYS A 686 125.349 3.647 9.436 1.00 0.00 H new ATOM 0 HD2 LYS A 686 124.694 1.711 10.742 1.00 0.00 H new ATOM 0 HD3 LYS A 686 125.788 2.142 12.042 1.00 0.00 H new ATOM 0 HE2 LYS A 686 123.802 4.234 11.293 1.00 0.00 H new ATOM 0 HE3 LYS A 686 123.130 2.777 11.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 123.650 4.409 13.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 124.626 3.034 13.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 125.278 4.446 13.208 1.00 0.00 H new ATOM 743 N TYR A 687 129.191 0.825 8.452 1.00 0.00 N ATOM 744 CA TYR A 687 130.316 0.591 7.555 1.00 0.00 C ATOM 745 C TYR A 687 130.005 -0.528 6.565 1.00 0.00 C ATOM 746 O TYR A 687 130.471 -0.509 5.426 1.00 0.00 O ATOM 747 CB TYR A 687 131.570 0.241 8.359 1.00 0.00 C ATOM 748 CG TYR A 687 131.397 -0.963 9.257 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.573 -2.251 8.765 1.00 0.00 C ATOM 750 CD2 TYR A 687 131.059 -0.813 10.596 1.00 0.00 C ATOM 751 CE1 TYR A 687 131.416 -3.355 9.582 1.00 0.00 C ATOM 752 CE2 TYR A 687 130.902 -1.912 11.420 1.00 0.00 C ATOM 753 CZ TYR A 687 131.081 -3.179 10.908 1.00 0.00 C ATOM 754 OH TYR A 687 130.924 -4.276 11.724 1.00 0.00 O ATOM 0 H TYR A 687 129.408 0.701 9.441 1.00 0.00 H new ATOM 0 HA TYR A 687 130.494 1.507 6.992 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.393 0.054 7.669 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.853 1.100 8.968 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.837 -2.392 7.727 1.00 0.00 H new ATOM 0 HD2 TYR A 687 130.917 0.178 11.000 1.00 0.00 H new ATOM 0 HE1 TYR A 687 131.555 -4.349 9.184 1.00 0.00 H new ATOM 0 HE2 TYR A 687 130.640 -1.778 12.459 1.00 0.00 H new ATOM 0 HH TYR A 687 130.689 -3.980 12.628 1.00 0.00 H new ATOM 764 N THR A 688 129.216 -1.503 7.007 1.00 0.00 N ATOM 765 CA THR A 688 128.845 -2.630 6.160 1.00 0.00 C ATOM 766 C THR A 688 128.116 -2.159 4.905 1.00 0.00 C ATOM 767 O THR A 688 128.265 -2.745 3.833 1.00 0.00 O ATOM 768 CB THR A 688 127.951 -3.631 6.914 1.00 0.00 C ATOM 769 OG1 THR A 688 128.570 -4.006 8.151 1.00 0.00 O ATOM 770 CG2 THR A 688 127.699 -4.874 6.073 1.00 0.00 C ATOM 0 H THR A 688 128.822 -1.535 7.947 1.00 0.00 H new ATOM 0 HA THR A 688 129.772 -3.127 5.874 1.00 0.00 H new ATOM 0 HB THR A 688 126.995 -3.148 7.116 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.491 -3.671 8.171 1.00 0.00 H new ATOM 0 HG21 THR A 688 127.065 -5.566 6.627 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.202 -4.591 5.145 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.649 -5.357 5.843 1.00 0.00 H new ATOM 778 N ILE A 689 127.328 -1.098 5.047 1.00 0.00 N ATOM 779 CA ILE A 689 126.577 -0.551 3.924 1.00 0.00 C ATOM 780 C ILE A 689 127.465 0.314 3.035 1.00 0.00 C ATOM 781 O ILE A 689 127.273 0.378 1.821 1.00 0.00 O ATOM 782 CB ILE A 689 125.378 0.289 4.404 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.560 -0.493 5.432 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.506 0.692 3.223 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.389 0.285 5.993 1.00 0.00 C ATOM 0 H ILE A 689 127.193 -0.601 5.927 1.00 0.00 H new ATOM 0 HA ILE A 689 126.209 -1.400 3.349 1.00 0.00 H new ATOM 0 HB ILE A 689 125.755 1.195 4.879 1.00 0.00 H new ATOM 0 HG12 ILE A 689 124.190 -1.408 4.969 1.00 0.00 H new ATOM 0 HG13 ILE A 689 125.213 -0.792 6.252 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.663 1.285 3.579 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.095 1.283 2.521 1.00 0.00 H new ATOM 0 HG23 ILE A 689 124.135 -0.203 2.723 1.00 0.00 H new ATOM 0 HD11 ILE A 689 122.855 -0.332 6.715 1.00 0.00 H new ATOM 0 HD12 ILE A 689 123.754 1.187 6.485 1.00 0.00 H new ATOM 0 HD13 ILE A 689 122.714 0.562 5.183 1.00 0.00 H new ATOM 797 N ILE A 690 128.441 0.978 3.649 1.00 0.00 N ATOM 798 CA ILE A 690 129.358 1.839 2.912 1.00 0.00 C ATOM 799 C ILE A 690 130.295 1.015 2.033 1.00 0.00 C ATOM 800 O ILE A 690 130.611 1.407 0.909 1.00 0.00 O ATOM 801 CB ILE A 690 130.199 2.712 3.864 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.291 3.452 4.848 1.00 0.00 C ATOM 803 CG2 ILE A 690 131.046 3.698 3.074 1.00 0.00 C ATOM 804 CD1 ILE A 690 130.047 4.174 5.942 1.00 0.00 C ATOM 0 H ILE A 690 128.616 0.936 4.653 1.00 0.00 H new ATOM 0 HA ILE A 690 128.748 2.487 2.283 1.00 0.00 H new ATOM 0 HB ILE A 690 130.867 2.063 4.430 1.00 0.00 H new ATOM 0 HG12 ILE A 690 128.685 4.173 4.299 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.603 2.739 5.302 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.633 4.306 3.762 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.716 3.152 2.410 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.396 4.344 2.483 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.340 4.676 6.602 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.632 3.455 6.516 1.00 0.00 H new ATOM 0 HD13 ILE A 690 130.715 4.912 5.497 1.00 0.00 H new ATOM 816 N LYS A 691 130.733 -0.127 2.551 1.00 0.00 N ATOM 817 CA LYS A 691 131.632 -1.006 1.812 1.00 0.00 C ATOM 818 C LYS A 691 130.889 -1.723 0.688 1.00 0.00 C ATOM 819 O LYS A 691 131.468 -2.032 -0.354 1.00 0.00 O ATOM 820 CB LYS A 691 132.269 -2.029 2.755 1.00 0.00 C ATOM 821 CG LYS A 691 133.672 -1.650 3.203 1.00 0.00 C ATOM 822 CD LYS A 691 133.871 -1.901 4.689 1.00 0.00 C ATOM 823 CE LYS A 691 135.174 -1.296 5.186 1.00 0.00 C ATOM 824 NZ LYS A 691 135.745 -2.065 6.325 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.480 -0.466 3.479 1.00 0.00 H new ATOM 0 HA LYS A 691 132.418 -0.393 1.370 1.00 0.00 H new ATOM 0 HB2 LYS A 691 131.635 -2.146 3.634 1.00 0.00 H new ATOM 0 HB3 LYS A 691 132.305 -2.998 2.257 1.00 0.00 H new ATOM 0 HG2 LYS A 691 134.404 -2.225 2.635 1.00 0.00 H new ATOM 0 HG3 LYS A 691 133.853 -0.598 2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 691 133.036 -1.477 5.246 1.00 0.00 H new ATOM 0 HD3 LYS A 691 133.870 -2.974 4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 691 135.896 -1.267 4.369 1.00 0.00 H new ATOM 0 HE3 LYS A 691 135.001 -0.265 5.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 136.633 -1.620 6.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 135.068 -2.071 7.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 135.934 -3.042 6.024 1.00 0.00 H new ATOM 838 N PHE A 692 129.605 -1.983 0.907 1.00 0.00 N ATOM 839 CA PHE A 692 128.783 -2.662 -0.088 1.00 0.00 C ATOM 840 C PHE A 692 128.407 -1.715 -1.223 1.00 0.00 C ATOM 841 O PHE A 692 128.447 -2.089 -2.396 1.00 0.00 O ATOM 842 CB PHE A 692 127.517 -3.223 0.562 1.00 0.00 C ATOM 843 CG PHE A 692 126.653 -4.009 -0.383 1.00 0.00 C ATOM 844 CD1 PHE A 692 125.830 -3.361 -1.291 1.00 0.00 C ATOM 845 CD2 PHE A 692 126.664 -5.394 -0.364 1.00 0.00 C ATOM 846 CE1 PHE A 692 125.035 -4.080 -2.163 1.00 0.00 C ATOM 847 CE2 PHE A 692 125.869 -6.119 -1.232 1.00 0.00 C ATOM 848 CZ PHE A 692 125.054 -5.462 -2.134 1.00 0.00 C ATOM 0 H PHE A 692 129.111 -1.734 1.764 1.00 0.00 H new ATOM 0 HA PHE A 692 129.366 -3.484 -0.503 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.801 -3.862 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.934 -2.399 0.974 1.00 0.00 H new ATOM 0 HD1 PHE A 692 125.810 -2.282 -1.317 1.00 0.00 H new ATOM 0 HD2 PHE A 692 127.301 -5.913 0.337 1.00 0.00 H new ATOM 0 HE1 PHE A 692 124.399 -3.563 -2.867 1.00 0.00 H new ATOM 0 HE2 PHE A 692 125.885 -7.199 -1.205 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.434 -6.027 -2.814 1.00 0.00 H new ATOM 858 N PHE A 693 128.044 -0.488 -0.867 1.00 0.00 N ATOM 859 CA PHE A 693 127.662 0.515 -1.855 1.00 0.00 C ATOM 860 C PHE A 693 128.877 0.988 -2.647 1.00 0.00 C ATOM 861 O PHE A 693 128.773 1.311 -3.830 1.00 0.00 O ATOM 862 CB PHE A 693 126.988 1.705 -1.172 1.00 0.00 C ATOM 863 CG PHE A 693 125.487 1.629 -1.178 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.808 0.986 -0.156 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.757 2.203 -2.205 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.429 0.915 -0.159 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.376 2.135 -2.214 1.00 0.00 C ATOM 868 CZ PHE A 693 122.712 1.491 -1.190 1.00 0.00 C ATOM 0 H PHE A 693 128.006 -0.163 0.099 1.00 0.00 H new ATOM 0 HA PHE A 693 126.956 0.056 -2.547 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.337 1.767 -0.141 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.299 2.623 -1.670 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.364 0.535 0.653 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.272 2.709 -3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 693 122.912 0.410 0.643 1.00 0.00 H new ATOM 0 HE2 PHE A 693 122.818 2.585 -3.021 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.633 1.437 -1.194 1.00 0.00 H new ATOM 878 N GLN A 694 130.030 1.024 -1.988 1.00 0.00 N ATOM 879 CA GLN A 694 131.266 1.459 -2.630 1.00 0.00 C ATOM 880 C GLN A 694 131.719 0.446 -3.675 1.00 0.00 C ATOM 881 O GLN A 694 132.006 0.804 -4.819 1.00 0.00 O ATOM 882 CB GLN A 694 132.366 1.658 -1.585 1.00 0.00 C ATOM 883 CG GLN A 694 133.540 2.484 -2.089 1.00 0.00 C ATOM 884 CD GLN A 694 133.668 3.813 -1.372 1.00 0.00 C ATOM 885 OE1 GLN A 694 132.947 4.765 -1.671 1.00 0.00 O ATOM 886 NE2 GLN A 694 134.591 3.886 -0.421 1.00 0.00 N ATOM 0 H GLN A 694 130.135 0.757 -1.009 1.00 0.00 H new ATOM 0 HA GLN A 694 131.073 2.409 -3.129 1.00 0.00 H new ATOM 0 HB2 GLN A 694 131.939 2.145 -0.708 1.00 0.00 H new ATOM 0 HB3 GLN A 694 132.730 0.683 -1.262 1.00 0.00 H new ATOM 0 HG2 GLN A 694 134.461 1.916 -1.960 1.00 0.00 H new ATOM 0 HG3 GLN A 694 133.422 2.662 -3.158 1.00 0.00 H new ATOM 0 HE21 GLN A 694 135.167 3.072 -0.206 1.00 0.00 H new ATOM 0 HE22 GLN A 694 134.724 4.756 0.095 1.00 0.00 H new ATOM 895 N ASN A 695 131.782 -0.821 -3.278 1.00 0.00 N ATOM 896 CA ASN A 695 132.200 -1.887 -4.182 1.00 0.00 C ATOM 897 C ASN A 695 131.252 -1.995 -5.372 1.00 0.00 C ATOM 898 O ASN A 695 131.650 -2.422 -6.456 1.00 0.00 O ATOM 899 CB ASN A 695 132.258 -3.221 -3.438 1.00 0.00 C ATOM 900 CG ASN A 695 133.646 -3.524 -2.903 1.00 0.00 C ATOM 901 OD1 ASN A 695 134.183 -2.781 -2.084 1.00 0.00 O ATOM 902 ND2 ASN A 695 134.231 -4.622 -3.370 1.00 0.00 N ATOM 0 H ASN A 695 131.549 -1.135 -2.336 1.00 0.00 H new ATOM 0 HA ASN A 695 133.195 -1.644 -4.555 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.548 -3.204 -2.611 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.947 -4.022 -4.109 1.00 0.00 H new ATOM 0 HD21 ASN A 695 135.165 -4.878 -3.049 1.00 0.00 H new ATOM 0 HD22 ASN A 695 133.746 -5.209 -4.049 1.00 0.00 H new ATOM 909 N GLN A 696 129.997 -1.607 -5.165 1.00 0.00 N ATOM 910 CA GLN A 696 128.994 -1.662 -6.222 1.00 0.00 C ATOM 911 C GLN A 696 129.435 -0.845 -7.433 1.00 0.00 C ATOM 912 O GLN A 696 129.550 -1.373 -8.540 1.00 0.00 O ATOM 913 CB GLN A 696 127.650 -1.143 -5.707 1.00 0.00 C ATOM 914 CG GLN A 696 126.777 -2.225 -5.092 1.00 0.00 C ATOM 915 CD GLN A 696 126.278 -3.225 -6.118 1.00 0.00 C ATOM 916 OE1 GLN A 696 125.674 -2.851 -7.123 1.00 0.00 O ATOM 917 NE2 GLN A 696 126.530 -4.504 -5.866 1.00 0.00 N ATOM 0 H GLN A 696 129.651 -1.251 -4.274 1.00 0.00 H new ATOM 0 HA GLN A 696 128.882 -2.702 -6.527 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.830 -0.367 -4.964 1.00 0.00 H new ATOM 0 HB3 GLN A 696 127.110 -0.676 -6.531 1.00 0.00 H new ATOM 0 HG2 GLN A 696 127.344 -2.751 -4.323 1.00 0.00 H new ATOM 0 HG3 GLN A 696 125.924 -1.761 -4.598 1.00 0.00 H new ATOM 0 HE21 GLN A 696 127.034 -4.767 -5.019 1.00 0.00 H new ATOM 0 HE22 GLN A 696 126.219 -5.223 -6.519 1.00 0.00 H new ATOM 926 N ARG A 697 129.683 0.442 -7.216 1.00 0.00 N ATOM 927 CA ARG A 697 130.113 1.329 -8.291 1.00 0.00 C ATOM 928 C ARG A 697 131.433 0.856 -8.889 1.00 0.00 C ATOM 929 O ARG A 697 131.561 0.719 -10.106 1.00 0.00 O ATOM 930 CB ARG A 697 130.260 2.760 -7.771 1.00 0.00 C ATOM 931 CG ARG A 697 128.933 3.470 -7.556 1.00 0.00 C ATOM 932 CD ARG A 697 129.094 4.694 -6.670 1.00 0.00 C ATOM 933 NE ARG A 697 129.313 4.334 -5.271 1.00 0.00 N ATOM 934 CZ ARG A 697 129.231 5.197 -4.262 1.00 0.00 C ATOM 935 NH1 ARG A 697 128.936 6.471 -4.491 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 129.444 4.786 -3.019 1.00 0.00 N ATOM 0 H ARG A 697 129.594 0.894 -6.306 1.00 0.00 H new ATOM 0 HA ARG A 697 129.352 1.310 -9.072 1.00 0.00 H new ATOM 0 HB2 ARG A 697 130.809 2.741 -6.829 1.00 0.00 H new ATOM 0 HB3 ARG A 697 130.859 3.334 -8.477 1.00 0.00 H new ATOM 0 HG2 ARG A 697 128.519 3.768 -8.519 1.00 0.00 H new ATOM 0 HG3 ARG A 697 128.220 2.782 -7.102 1.00 0.00 H new ATOM 0 HD2 ARG A 697 129.934 5.291 -7.026 1.00 0.00 H new ATOM 0 HD3 ARG A 697 128.203 5.318 -6.748 1.00 0.00 H new ATOM 0 HE ARG A 697 129.542 3.364 -5.055 1.00 0.00 H new ATOM 0 HH11 ARG A 697 128.771 6.793 -5.445 1.00 0.00 H new ATOM 0 HH12 ARG A 697 128.875 7.128 -3.713 1.00 0.00 H new ATOM 0 HH21 ARG A 697 129.671 3.808 -2.837 1.00 0.00 H new ATOM 0 HH22 ARG A 697 129.381 5.448 -2.245 1.00 0.00 H new