USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 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 Set 1.1: A 679 SER OG : rot -86:sc= 0.623 USER MOD Set 1.2: A 686 LYS NZ :NH3+ 142:sc= -0.477 (180deg=-2.16!) USER MOD Single : A 652 SER OG : rot 180:sc= 0 USER MOD Single : A 660 GLN : amide:sc= -0.919 K(o=-0.92,f=-5.2!) USER MOD Single : A 661 SER OG : rot 180:sc= 0.0323 USER MOD Single : A 664 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= -0.0889 X(o=-0.089,f=0) USER MOD Single : A 677 THR OG1 : rot 83:sc= 1.23 USER MOD Single : A 681 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 687 TYR OH : rot 180:sc=-0.00841 USER MOD Single : A 688 THR OG1 : rot -13:sc= -0.436 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=-0.076) USER MOD Single : A 695 ASN : amide:sc= -1.41 K(o=-1.4,f=-2.5!) USER MOD Single : A 696 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 126.032 -10.428 3.915 1.00 0.00 N ATOM 191 CA ILE A 651 124.644 -9.999 4.016 1.00 0.00 C ATOM 192 C ILE A 651 123.695 -11.076 3.503 1.00 0.00 C ATOM 193 O ILE A 651 123.914 -11.656 2.440 1.00 0.00 O ATOM 194 CB ILE A 651 124.399 -8.698 3.227 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.461 -7.656 3.579 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.005 -8.159 3.510 1.00 0.00 C ATOM 197 CD1 ILE A 651 125.486 -6.474 2.634 1.00 0.00 C ATOM 0 HA ILE A 651 124.446 -9.818 5.073 1.00 0.00 H new ATOM 0 HB ILE A 651 124.471 -8.918 2.162 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.284 -7.297 4.593 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.441 -8.133 3.577 1.00 0.00 H new ATOM 0 HG21 ILE A 651 122.849 -7.240 2.945 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.262 -8.899 3.213 1.00 0.00 H new ATOM 0 HG23 ILE A 651 122.905 -7.951 4.575 1.00 0.00 H new ATOM 0 HD11 ILE A 651 126.263 -5.776 2.945 1.00 0.00 H new ATOM 0 HD12 ILE A 651 125.694 -6.822 1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 651 124.519 -5.972 2.654 1.00 0.00 H new ATOM 209 N SER A 652 122.641 -11.339 4.268 1.00 0.00 N ATOM 210 CA SER A 652 121.655 -12.347 3.893 1.00 0.00 C ATOM 211 C SER A 652 120.995 -11.994 2.565 1.00 0.00 C ATOM 212 O SER A 652 120.958 -10.829 2.169 1.00 0.00 O ATOM 213 CB SER A 652 120.592 -12.482 4.984 1.00 0.00 C ATOM 214 OG SER A 652 120.192 -13.833 5.145 1.00 0.00 O ATOM 0 H SER A 652 122.447 -10.868 5.152 1.00 0.00 H new ATOM 0 HA SER A 652 122.172 -13.300 3.780 1.00 0.00 H new ATOM 0 HB2 SER A 652 120.984 -12.101 5.927 1.00 0.00 H new ATOM 0 HB3 SER A 652 119.726 -11.871 4.729 1.00 0.00 H new ATOM 0 HG SER A 652 119.513 -13.891 5.849 1.00 0.00 H new ATOM 220 N VAL A 653 120.474 -13.008 1.879 1.00 0.00 N ATOM 221 CA VAL A 653 119.816 -12.803 0.595 1.00 0.00 C ATOM 222 C VAL A 653 118.661 -11.816 0.720 1.00 0.00 C ATOM 223 O VAL A 653 118.421 -11.010 -0.178 1.00 0.00 O ATOM 224 CB VAL A 653 119.284 -14.130 0.020 1.00 0.00 C ATOM 225 CG1 VAL A 653 118.736 -13.924 -1.386 1.00 0.00 C ATOM 226 CG2 VAL A 653 120.373 -15.193 0.024 1.00 0.00 C ATOM 0 H VAL A 653 120.495 -13.979 2.192 1.00 0.00 H new ATOM 0 HA VAL A 653 120.565 -12.395 -0.084 1.00 0.00 H new ATOM 0 HB VAL A 653 118.469 -14.476 0.656 1.00 0.00 H new ATOM 0 HG11 VAL A 653 118.365 -14.872 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.921 -13.201 -1.357 1.00 0.00 H new ATOM 0 HG13 VAL A 653 119.529 -13.551 -2.035 1.00 0.00 H new ATOM 0 HG21 VAL A 653 119.976 -16.122 -0.386 1.00 0.00 H new ATOM 0 HG22 VAL A 653 121.212 -14.857 -0.585 1.00 0.00 H new ATOM 0 HG23 VAL A 653 120.712 -15.363 1.046 1.00 0.00 H new ATOM 236 N GLU A 654 117.950 -11.884 1.841 1.00 0.00 N ATOM 237 CA GLU A 654 116.821 -10.994 2.084 1.00 0.00 C ATOM 238 C GLU A 654 117.271 -9.537 2.095 1.00 0.00 C ATOM 239 O GLU A 654 116.629 -8.674 1.497 1.00 0.00 O ATOM 240 CB GLU A 654 116.148 -11.341 3.414 1.00 0.00 C ATOM 241 CG GLU A 654 115.062 -12.397 3.287 1.00 0.00 C ATOM 242 CD GLU A 654 115.520 -13.763 3.763 1.00 0.00 C ATOM 243 OE1 GLU A 654 116.245 -14.443 3.008 1.00 0.00 O1- ATOM 244 OE2 GLU A 654 115.151 -14.152 4.892 1.00 0.00 O ATOM 0 H GLU A 654 118.136 -12.546 2.595 1.00 0.00 H new ATOM 0 HA GLU A 654 116.103 -11.129 1.275 1.00 0.00 H new ATOM 0 HB2 GLU A 654 116.905 -11.693 4.114 1.00 0.00 H new ATOM 0 HB3 GLU A 654 115.715 -10.436 3.840 1.00 0.00 H new ATOM 0 HG2 GLU A 654 114.190 -12.088 3.864 1.00 0.00 H new ATOM 0 HG3 GLU A 654 114.747 -12.466 2.246 1.00 0.00 H new ATOM 251 N ALA A 655 118.381 -9.271 2.777 1.00 0.00 N ATOM 252 CA ALA A 655 118.918 -7.920 2.866 1.00 0.00 C ATOM 253 C ALA A 655 119.442 -7.450 1.513 1.00 0.00 C ATOM 254 O ALA A 655 119.345 -6.272 1.173 1.00 0.00 O ATOM 255 CB ALA A 655 120.020 -7.859 3.911 1.00 0.00 C ATOM 0 H ALA A 655 118.925 -9.975 3.276 1.00 0.00 H new ATOM 0 HA ALA A 655 118.111 -7.252 3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 655 120.412 -6.844 3.967 1.00 0.00 H new ATOM 0 HB2 ALA A 655 119.617 -8.146 4.882 1.00 0.00 H new ATOM 0 HB3 ALA A 655 120.822 -8.543 3.634 1.00 0.00 H new ATOM 261 N LEU A 656 119.998 -8.382 0.744 1.00 0.00 N ATOM 262 CA LEU A 656 120.536 -8.064 -0.573 1.00 0.00 C ATOM 263 C LEU A 656 119.420 -7.669 -1.534 1.00 0.00 C ATOM 264 O LEU A 656 119.582 -6.761 -2.349 1.00 0.00 O ATOM 265 CB LEU A 656 121.309 -9.260 -1.133 1.00 0.00 C ATOM 266 CG LEU A 656 122.175 -8.953 -2.357 1.00 0.00 C ATOM 267 CD1 LEU A 656 123.341 -8.055 -1.975 1.00 0.00 C ATOM 268 CD2 LEU A 656 122.678 -10.243 -2.989 1.00 0.00 C ATOM 0 H LEU A 656 120.087 -9.362 1.011 1.00 0.00 H new ATOM 0 HA LEU A 656 121.216 -7.219 -0.467 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.947 -9.662 -0.346 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.597 -10.042 -1.397 1.00 0.00 H new ATOM 0 HG LEU A 656 121.563 -8.426 -3.089 1.00 0.00 H new ATOM 0 HD11 LEU A 656 123.945 -7.848 -2.858 1.00 0.00 H new ATOM 0 HD12 LEU A 656 122.961 -7.118 -1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.954 -8.554 -1.225 1.00 0.00 H new ATOM 0 HD21 LEU A 656 123.292 -10.007 -3.858 1.00 0.00 H new ATOM 0 HD22 LEU A 656 123.274 -10.796 -2.263 1.00 0.00 H new ATOM 0 HD23 LEU A 656 121.829 -10.851 -3.299 1.00 0.00 H new ATOM 280 N GLY A 657 118.287 -8.355 -1.430 1.00 0.00 N ATOM 281 CA GLY A 657 117.160 -8.060 -2.296 1.00 0.00 C ATOM 282 C GLY A 657 116.667 -6.637 -2.134 1.00 0.00 C ATOM 283 O GLY A 657 116.395 -5.950 -3.118 1.00 0.00 O ATOM 0 H GLY A 657 118.129 -9.110 -0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.449 -8.226 -3.334 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.346 -8.751 -2.077 1.00 0.00 H new ATOM 287 N ILE A 658 116.550 -6.192 -0.886 1.00 0.00 N ATOM 288 CA ILE A 658 116.088 -4.840 -0.597 1.00 0.00 C ATOM 289 C ILE A 658 117.117 -3.808 -1.047 1.00 0.00 C ATOM 290 O ILE A 658 116.762 -2.748 -1.564 1.00 0.00 O ATOM 291 CB ILE A 658 115.805 -4.651 0.906 1.00 0.00 C ATOM 292 CG1 ILE A 658 114.882 -5.758 1.418 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.189 -3.282 1.162 1.00 0.00 C ATOM 294 CD1 ILE A 658 114.735 -5.772 2.923 1.00 0.00 C ATOM 0 H ILE A 658 116.769 -6.749 -0.060 1.00 0.00 H new ATOM 0 HA ILE A 658 115.161 -4.693 -1.150 1.00 0.00 H new ATOM 0 HB ILE A 658 116.749 -4.711 1.447 1.00 0.00 H new ATOM 0 HG12 ILE A 658 113.898 -5.638 0.966 1.00 0.00 H new ATOM 0 HG13 ILE A 658 115.268 -6.723 1.089 1.00 0.00 H new ATOM 0 HG21 ILE A 658 114.995 -3.164 2.228 1.00 0.00 H new ATOM 0 HG22 ILE A 658 115.878 -2.505 0.830 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.252 -3.196 0.611 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.067 -6.582 3.216 1.00 0.00 H new ATOM 0 HD12 ILE A 658 115.712 -5.923 3.383 1.00 0.00 H new ATOM 0 HD13 ILE A 658 114.320 -4.821 3.257 1.00 0.00 H new ATOM 306 N LEU A 659 118.392 -4.125 -0.844 1.00 0.00 N ATOM 307 CA LEU A 659 119.472 -3.225 -1.230 1.00 0.00 C ATOM 308 C LEU A 659 119.520 -3.054 -2.746 1.00 0.00 C ATOM 309 O LEU A 659 119.811 -1.969 -3.249 1.00 0.00 O ATOM 310 CB LEU A 659 120.814 -3.757 -0.723 1.00 0.00 C ATOM 311 CG LEU A 659 121.100 -3.490 0.756 1.00 0.00 C ATOM 312 CD1 LEU A 659 122.174 -4.436 1.271 1.00 0.00 C ATOM 313 CD2 LEU A 659 121.517 -2.042 0.964 1.00 0.00 C ATOM 0 H LEU A 659 118.702 -4.997 -0.415 1.00 0.00 H new ATOM 0 HA LEU A 659 119.281 -2.252 -0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.850 -4.833 -0.896 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.612 -3.312 -1.318 1.00 0.00 H new ATOM 0 HG LEU A 659 120.186 -3.669 1.322 1.00 0.00 H new ATOM 0 HD11 LEU A 659 122.364 -4.231 2.325 1.00 0.00 H new ATOM 0 HD12 LEU A 659 121.837 -5.466 1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 659 123.092 -4.289 0.701 1.00 0.00 H new ATOM 0 HD21 LEU A 659 121.717 -1.869 2.022 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.418 -1.836 0.386 1.00 0.00 H new ATOM 0 HD23 LEU A 659 120.715 -1.381 0.633 1.00 0.00 H new ATOM 325 N GLN A 660 119.232 -4.134 -3.465 1.00 0.00 N ATOM 326 CA GLN A 660 119.241 -4.103 -4.923 1.00 0.00 C ATOM 327 C GLN A 660 118.229 -3.093 -5.453 1.00 0.00 C ATOM 328 O GLN A 660 118.518 -2.339 -6.383 1.00 0.00 O ATOM 329 CB GLN A 660 118.933 -5.494 -5.484 1.00 0.00 C ATOM 330 CG GLN A 660 120.087 -6.474 -5.345 1.00 0.00 C ATOM 331 CD GLN A 660 119.633 -7.920 -5.401 1.00 0.00 C ATOM 332 OE1 GLN A 660 119.773 -8.664 -4.431 1.00 0.00 O ATOM 333 NE2 GLN A 660 119.088 -8.324 -6.541 1.00 0.00 N ATOM 0 H GLN A 660 118.990 -5.040 -3.063 1.00 0.00 H new ATOM 0 HA GLN A 660 120.235 -3.798 -5.249 1.00 0.00 H new ATOM 0 HB2 GLN A 660 118.060 -5.898 -4.972 1.00 0.00 H new ATOM 0 HB3 GLN A 660 118.670 -5.402 -6.538 1.00 0.00 H new ATOM 0 HG2 GLN A 660 120.810 -6.293 -6.140 1.00 0.00 H new ATOM 0 HG3 GLN A 660 120.600 -6.294 -4.400 1.00 0.00 H new ATOM 0 HE21 GLN A 660 118.992 -7.672 -7.320 1.00 0.00 H new ATOM 0 HE22 GLN A 660 118.765 -9.287 -6.639 1.00 0.00 H new ATOM 342 N SER A 661 117.043 -3.081 -4.853 1.00 0.00 N ATOM 343 CA SER A 661 115.989 -2.162 -5.264 1.00 0.00 C ATOM 344 C SER A 661 116.401 -0.715 -5.016 1.00 0.00 C ATOM 345 O SER A 661 116.035 0.185 -5.773 1.00 0.00 O ATOM 346 CB SER A 661 114.691 -2.471 -4.511 1.00 0.00 C ATOM 347 OG SER A 661 114.580 -3.856 -4.233 1.00 0.00 O ATOM 0 H SER A 661 116.788 -3.697 -4.081 1.00 0.00 H new ATOM 0 HA SER A 661 115.822 -2.295 -6.333 1.00 0.00 H new ATOM 0 HB2 SER A 661 114.664 -1.907 -3.579 1.00 0.00 H new ATOM 0 HB3 SER A 661 113.836 -2.146 -5.105 1.00 0.00 H new ATOM 0 HG SER A 661 113.744 -4.027 -3.751 1.00 0.00 H new ATOM 353 N PHE A 662 117.168 -0.497 -3.952 1.00 0.00 N ATOM 354 CA PHE A 662 117.633 0.841 -3.606 1.00 0.00 C ATOM 355 C PHE A 662 118.483 1.428 -4.729 1.00 0.00 C ATOM 356 O PHE A 662 118.238 2.541 -5.190 1.00 0.00 O ATOM 357 CB PHE A 662 118.438 0.804 -2.306 1.00 0.00 C ATOM 358 CG PHE A 662 118.716 2.165 -1.735 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.709 2.967 -2.273 1.00 0.00 C ATOM 360 CD2 PHE A 662 117.984 2.640 -0.659 1.00 0.00 C ATOM 361 CE1 PHE A 662 119.967 4.220 -1.749 1.00 0.00 C ATOM 362 CE2 PHE A 662 118.238 3.892 -0.130 1.00 0.00 C ATOM 363 CZ PHE A 662 119.231 4.684 -0.676 1.00 0.00 C ATOM 0 H PHE A 662 117.480 -1.230 -3.315 1.00 0.00 H new ATOM 0 HA PHE A 662 116.759 1.478 -3.465 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.895 0.213 -1.568 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.384 0.295 -2.488 1.00 0.00 H new ATOM 0 HD1 PHE A 662 120.288 2.609 -3.111 1.00 0.00 H new ATOM 0 HD2 PHE A 662 117.207 2.026 -0.229 1.00 0.00 H new ATOM 0 HE1 PHE A 662 120.744 4.836 -2.178 1.00 0.00 H new ATOM 0 HE2 PHE A 662 117.661 4.251 0.709 1.00 0.00 H new ATOM 0 HZ PHE A 662 119.431 5.663 -0.265 1.00 0.00 H new ATOM 373 N ILE A 663 119.481 0.668 -5.165 1.00 0.00 N ATOM 374 CA ILE A 663 120.366 1.112 -6.235 1.00 0.00 C ATOM 375 C ILE A 663 119.642 1.135 -7.578 1.00 0.00 C ATOM 376 O ILE A 663 120.022 1.876 -8.485 1.00 0.00 O ATOM 377 CB ILE A 663 121.611 0.208 -6.352 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.201 -1.265 -6.412 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.554 0.453 -5.185 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.349 -2.197 -6.728 1.00 0.00 C ATOM 0 H ILE A 663 119.697 -0.257 -4.795 1.00 0.00 H new ATOM 0 HA ILE A 663 120.683 2.123 -5.979 1.00 0.00 H new ATOM 0 HB ILE A 663 122.133 0.456 -7.276 1.00 0.00 H new ATOM 0 HG12 ILE A 663 120.763 -1.552 -5.456 1.00 0.00 H new ATOM 0 HG13 ILE A 663 120.425 -1.388 -7.168 1.00 0.00 H new ATOM 0 HG21 ILE A 663 123.427 -0.192 -5.281 1.00 0.00 H new ATOM 0 HG22 ILE A 663 122.871 1.496 -5.186 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.041 0.231 -4.250 1.00 0.00 H new ATOM 0 HD11 ILE A 663 121.987 -3.225 -6.755 1.00 0.00 H new ATOM 0 HD12 ILE A 663 122.773 -1.936 -7.698 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.116 -2.103 -5.960 1.00 0.00 H new ATOM 392 N GLN A 664 118.598 0.320 -7.699 1.00 0.00 N ATOM 393 CA GLN A 664 117.823 0.251 -8.932 1.00 0.00 C ATOM 394 C GLN A 664 116.802 1.382 -9.001 1.00 0.00 C ATOM 395 O GLN A 664 116.480 1.876 -10.082 1.00 0.00 O ATOM 396 CB GLN A 664 117.111 -1.101 -9.035 1.00 0.00 C ATOM 397 CG GLN A 664 118.028 -2.242 -9.443 1.00 0.00 C ATOM 398 CD GLN A 664 117.643 -2.854 -10.776 1.00 0.00 C ATOM 399 OE1 GLN A 664 116.488 -3.225 -10.991 1.00 0.00 O ATOM 400 NE2 GLN A 664 118.610 -2.964 -11.679 1.00 0.00 N ATOM 0 H GLN A 664 118.270 -0.301 -6.959 1.00 0.00 H new ATOM 0 HA GLN A 664 118.512 0.358 -9.770 1.00 0.00 H new ATOM 0 HB2 GLN A 664 116.657 -1.337 -8.073 1.00 0.00 H new ATOM 0 HB3 GLN A 664 116.300 -1.021 -9.759 1.00 0.00 H new ATOM 0 HG2 GLN A 664 119.053 -1.877 -9.498 1.00 0.00 H new ATOM 0 HG3 GLN A 664 118.006 -3.014 -8.674 1.00 0.00 H new ATOM 0 HE21 GLN A 664 119.553 -2.644 -11.458 1.00 0.00 H new ATOM 0 HE22 GLN A 664 118.410 -3.369 -12.594 1.00 0.00 H new ATOM 409 N ASP A 665 116.295 1.787 -7.842 1.00 0.00 N ATOM 410 CA ASP A 665 115.309 2.861 -7.772 1.00 0.00 C ATOM 411 C ASP A 665 115.961 4.174 -7.353 1.00 0.00 C ATOM 412 O ASP A 665 115.975 5.143 -8.112 1.00 0.00 O ATOM 413 CB ASP A 665 114.195 2.494 -6.790 1.00 0.00 C ATOM 414 CG ASP A 665 112.824 2.911 -7.289 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.728 3.967 -7.947 1.00 0.00 O1- ATOM 416 OD2 ASP A 665 111.847 2.181 -7.019 1.00 0.00 O ATOM 0 H ASP A 665 116.550 1.389 -6.938 1.00 0.00 H new ATOM 0 HA ASP A 665 114.880 2.992 -8.766 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.205 1.417 -6.619 1.00 0.00 H new ATOM 0 HB3 ASP A 665 114.390 2.971 -5.829 1.00 0.00 H new ATOM 421 N VAL A 666 116.503 4.199 -6.139 1.00 0.00 N ATOM 422 CA VAL A 666 117.157 5.393 -5.618 1.00 0.00 C ATOM 423 C VAL A 666 118.481 5.650 -6.334 1.00 0.00 C ATOM 424 O VAL A 666 118.752 6.766 -6.774 1.00 0.00 O ATOM 425 CB VAL A 666 117.419 5.276 -4.104 1.00 0.00 C ATOM 426 CG1 VAL A 666 117.973 6.582 -3.554 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.148 4.878 -3.372 1.00 0.00 C ATOM 0 H VAL A 666 116.502 3.405 -5.498 1.00 0.00 H new ATOM 0 HA VAL A 666 116.480 6.229 -5.798 1.00 0.00 H new ATOM 0 HB VAL A 666 118.164 4.496 -3.942 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.151 6.479 -2.484 1.00 0.00 H new ATOM 0 HG12 VAL A 666 118.910 6.820 -4.057 1.00 0.00 H new ATOM 0 HG13 VAL A 666 117.255 7.383 -3.727 1.00 0.00 H new ATOM 0 HG21 VAL A 666 116.352 4.800 -2.304 1.00 0.00 H new ATOM 0 HG22 VAL A 666 115.380 5.633 -3.540 1.00 0.00 H new ATOM 0 HG23 VAL A 666 115.799 3.915 -3.746 1.00 0.00 H new ATOM 437 N GLY A 667 119.300 4.609 -6.445 1.00 0.00 N ATOM 438 CA GLY A 667 120.583 4.741 -7.108 1.00 0.00 C ATOM 439 C GLY A 667 121.748 4.466 -6.177 1.00 0.00 C ATOM 440 O GLY A 667 121.557 3.990 -5.058 1.00 0.00 O ATOM 0 H GLY A 667 119.097 3.676 -6.087 1.00 0.00 H new ATOM 0 HA2 GLY A 667 120.625 4.052 -7.951 1.00 0.00 H new ATOM 0 HA3 GLY A 667 120.677 5.748 -7.514 1.00 0.00 H new ATOM 444 N LEU A 668 122.957 4.764 -6.640 1.00 0.00 N ATOM 445 CA LEU A 668 124.156 4.545 -5.841 1.00 0.00 C ATOM 446 C LEU A 668 124.642 5.849 -5.216 1.00 0.00 C ATOM 447 O LEU A 668 125.841 6.045 -5.016 1.00 0.00 O ATOM 448 CB LEU A 668 125.264 3.937 -6.703 1.00 0.00 C ATOM 449 CG LEU A 668 124.825 2.773 -7.593 1.00 0.00 C ATOM 450 CD1 LEU A 668 124.240 3.291 -8.898 1.00 0.00 C ATOM 451 CD2 LEU A 668 125.996 1.840 -7.864 1.00 0.00 C ATOM 0 H LEU A 668 123.132 5.158 -7.564 1.00 0.00 H new ATOM 0 HA LEU A 668 123.905 3.851 -5.039 1.00 0.00 H new ATOM 0 HB2 LEU A 668 125.683 4.720 -7.335 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.065 3.593 -6.049 1.00 0.00 H new ATOM 0 HG LEU A 668 124.051 2.211 -7.070 1.00 0.00 H new ATOM 0 HD11 LEU A 668 123.933 2.449 -9.519 1.00 0.00 H new ATOM 0 HD12 LEU A 668 123.375 3.919 -8.685 1.00 0.00 H new ATOM 0 HD13 LEU A 668 124.992 3.876 -9.427 1.00 0.00 H new ATOM 0 HD21 LEU A 668 125.666 1.017 -8.499 1.00 0.00 H new ATOM 0 HD22 LEU A 668 126.791 2.390 -8.367 1.00 0.00 H new ATOM 0 HD23 LEU A 668 126.371 1.443 -6.921 1.00 0.00 H new ATOM 463 N TYR A 669 123.702 6.738 -4.908 1.00 0.00 N ATOM 464 CA TYR A 669 124.034 8.024 -4.306 1.00 0.00 C ATOM 465 C TYR A 669 123.292 8.214 -2.984 1.00 0.00 C ATOM 466 O TYR A 669 122.485 9.134 -2.840 1.00 0.00 O ATOM 467 CB TYR A 669 123.695 9.164 -5.267 1.00 0.00 C ATOM 468 CG TYR A 669 124.765 9.420 -6.306 1.00 0.00 C ATOM 469 CD1 TYR A 669 125.151 8.423 -7.192 1.00 0.00 C ATOM 470 CD2 TYR A 669 125.386 10.658 -6.401 1.00 0.00 C ATOM 471 CE1 TYR A 669 126.128 8.652 -8.143 1.00 0.00 C ATOM 472 CE2 TYR A 669 126.363 10.897 -7.349 1.00 0.00 C ATOM 473 CZ TYR A 669 126.729 9.889 -8.217 1.00 0.00 C ATOM 474 OH TYR A 669 127.702 10.122 -9.162 1.00 0.00 O ATOM 0 H TYR A 669 122.705 6.591 -5.066 1.00 0.00 H new ATOM 0 HA TYR A 669 125.105 8.038 -4.104 1.00 0.00 H new ATOM 0 HB2 TYR A 669 122.757 8.935 -5.773 1.00 0.00 H new ATOM 0 HB3 TYR A 669 123.533 10.076 -4.693 1.00 0.00 H new ATOM 0 HD1 TYR A 669 124.680 7.453 -7.137 1.00 0.00 H new ATOM 0 HD2 TYR A 669 125.101 11.448 -5.722 1.00 0.00 H new ATOM 0 HE1 TYR A 669 126.418 7.865 -8.824 1.00 0.00 H new ATOM 0 HE2 TYR A 669 126.836 11.866 -7.410 1.00 0.00 H new ATOM 0 HH TYR A 669 128.023 11.044 -9.081 1.00 0.00 H new ATOM 484 N PRO A 670 123.558 7.342 -1.996 1.00 0.00 N ATOM 485 CA PRO A 670 122.912 7.416 -0.681 1.00 0.00 C ATOM 486 C PRO A 670 123.398 8.608 0.136 1.00 0.00 C ATOM 487 O PRO A 670 124.337 9.301 -0.257 1.00 0.00 O ATOM 488 CB PRO A 670 123.321 6.105 -0.010 1.00 0.00 C ATOM 489 CG PRO A 670 124.606 5.732 -0.663 1.00 0.00 C ATOM 490 CD PRO A 670 124.508 6.216 -2.083 1.00 0.00 C ATOM 0 HA PRO A 670 121.833 7.549 -0.763 1.00 0.00 H new ATOM 0 HB2 PRO A 670 123.445 6.232 1.065 1.00 0.00 H new ATOM 0 HB3 PRO A 670 122.565 5.333 -0.154 1.00 0.00 H new ATOM 0 HG2 PRO A 670 125.451 6.193 -0.152 1.00 0.00 H new ATOM 0 HG3 PRO A 670 124.762 4.654 -0.629 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.477 6.536 -2.466 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.144 5.434 -2.750 1.00 0.00 H new ATOM 498 N ASP A 671 122.755 8.840 1.276 1.00 0.00 N ATOM 499 CA ASP A 671 123.122 9.947 2.151 1.00 0.00 C ATOM 500 C ASP A 671 123.315 9.465 3.584 1.00 0.00 C ATOM 501 O ASP A 671 123.085 8.296 3.893 1.00 0.00 O ATOM 502 CB ASP A 671 122.050 11.037 2.105 1.00 0.00 C ATOM 503 CG ASP A 671 122.643 12.434 2.136 1.00 0.00 C ATOM 504 OD1 ASP A 671 123.588 12.660 2.920 1.00 0.00 O ATOM 505 OD2 ASP A 671 122.162 13.299 1.376 1.00 0.00 O1- ATOM 0 H ASP A 671 121.976 8.275 1.615 1.00 0.00 H new ATOM 0 HA ASP A 671 124.066 10.362 1.797 1.00 0.00 H new ATOM 0 HB2 ASP A 671 121.454 10.918 1.200 1.00 0.00 H new ATOM 0 HB3 ASP A 671 121.374 10.914 2.951 1.00 0.00 H new ATOM 510 N GLU A 672 123.737 10.374 4.458 1.00 0.00 N ATOM 511 CA GLU A 672 123.961 10.041 5.861 1.00 0.00 C ATOM 512 C GLU A 672 122.689 9.495 6.502 1.00 0.00 C ATOM 513 O GLU A 672 122.703 8.431 7.123 1.00 0.00 O ATOM 514 CB GLU A 672 124.442 11.274 6.629 1.00 0.00 C ATOM 515 CG GLU A 672 125.943 11.494 6.547 1.00 0.00 C ATOM 516 CD GLU A 672 126.371 12.121 5.235 1.00 0.00 C ATOM 517 OE1 GLU A 672 126.572 11.371 4.255 1.00 0.00 O ATOM 518 OE2 GLU A 672 126.503 13.361 5.185 1.00 0.00 O1- ATOM 0 H GLU A 672 123.931 11.347 4.220 1.00 0.00 H new ATOM 0 HA GLU A 672 124.729 9.269 5.906 1.00 0.00 H new ATOM 0 HB2 GLU A 672 123.932 12.156 6.240 1.00 0.00 H new ATOM 0 HB3 GLU A 672 124.154 11.175 7.676 1.00 0.00 H new ATOM 0 HG2 GLU A 672 126.258 12.134 7.371 1.00 0.00 H new ATOM 0 HG3 GLU A 672 126.454 10.539 6.672 1.00 0.00 H new ATOM 525 N GLU A 673 121.592 10.227 6.345 1.00 0.00 N ATOM 526 CA GLU A 673 120.311 9.816 6.909 1.00 0.00 C ATOM 527 C GLU A 673 119.829 8.513 6.277 1.00 0.00 C ATOM 528 O GLU A 673 119.128 7.727 6.913 1.00 0.00 O ATOM 529 CB GLU A 673 119.265 10.913 6.702 1.00 0.00 C ATOM 530 CG GLU A 673 119.193 11.908 7.849 1.00 0.00 C ATOM 531 CD GLU A 673 118.225 13.043 7.576 1.00 0.00 C ATOM 532 OE1 GLU A 673 118.598 13.977 6.837 1.00 0.00 O1- ATOM 533 OE2 GLU A 673 117.093 12.996 8.103 1.00 0.00 O ATOM 0 H GLU A 673 121.564 11.108 5.832 1.00 0.00 H new ATOM 0 HA GLU A 673 120.450 9.650 7.977 1.00 0.00 H new ATOM 0 HB2 GLU A 673 119.490 11.449 5.780 1.00 0.00 H new ATOM 0 HB3 GLU A 673 118.287 10.451 6.571 1.00 0.00 H new ATOM 0 HG2 GLU A 673 118.890 11.388 8.758 1.00 0.00 H new ATOM 0 HG3 GLU A 673 120.186 12.318 8.032 1.00 0.00 H new ATOM 540 N ALA A 674 120.209 8.292 5.023 1.00 0.00 N ATOM 541 CA ALA A 674 119.814 7.085 4.306 1.00 0.00 C ATOM 542 C ALA A 674 120.476 5.848 4.904 1.00 0.00 C ATOM 543 O ALA A 674 119.806 4.867 5.224 1.00 0.00 O ATOM 544 CB ALA A 674 120.161 7.210 2.831 1.00 0.00 C ATOM 0 H ALA A 674 120.790 8.933 4.482 1.00 0.00 H new ATOM 0 HA ALA A 674 118.735 6.971 4.406 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.861 6.302 2.308 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.636 8.065 2.405 1.00 0.00 H new ATOM 0 HB3 ALA A 674 121.236 7.353 2.721 1.00 0.00 H new ATOM 550 N ILE A 675 121.796 5.902 5.051 1.00 0.00 N ATOM 551 CA ILE A 675 122.548 4.784 5.612 1.00 0.00 C ATOM 552 C ILE A 675 122.143 4.522 7.059 1.00 0.00 C ATOM 553 O ILE A 675 122.200 3.388 7.533 1.00 0.00 O ATOM 554 CB ILE A 675 124.067 5.041 5.548 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.489 5.386 4.119 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.833 3.825 6.052 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.940 5.798 4.000 1.00 0.00 C ATOM 0 H ILE A 675 122.367 6.706 4.790 1.00 0.00 H new ATOM 0 HA ILE A 675 122.312 3.907 5.009 1.00 0.00 H new ATOM 0 HB ILE A 675 124.303 5.888 6.192 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.311 4.523 3.478 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.859 6.194 3.748 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.904 4.022 6.000 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.551 3.620 7.085 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.593 2.961 5.432 1.00 0.00 H new ATOM 0 HD11 ILE A 675 126.169 6.028 2.959 1.00 0.00 H new ATOM 0 HD12 ILE A 675 126.119 6.680 4.614 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.579 4.983 4.340 1.00 0.00 H new ATOM 569 N GLN A 676 121.735 5.577 7.756 1.00 0.00 N ATOM 570 CA GLN A 676 121.320 5.458 9.150 1.00 0.00 C ATOM 571 C GLN A 676 119.996 4.707 9.260 1.00 0.00 C ATOM 572 O GLN A 676 119.745 4.013 10.247 1.00 0.00 O ATOM 573 CB GLN A 676 121.193 6.845 9.785 1.00 0.00 C ATOM 574 CG GLN A 676 122.255 7.134 10.831 1.00 0.00 C ATOM 575 CD GLN A 676 121.867 8.267 11.761 1.00 0.00 C ATOM 576 OE1 GLN A 676 122.037 8.176 12.977 1.00 0.00 O ATOM 577 NE2 GLN A 676 121.339 9.344 11.192 1.00 0.00 N ATOM 0 H GLN A 676 121.683 6.523 7.379 1.00 0.00 H new ATOM 0 HA GLN A 676 122.082 4.891 9.686 1.00 0.00 H new ATOM 0 HB2 GLN A 676 121.251 7.601 9.002 1.00 0.00 H new ATOM 0 HB3 GLN A 676 120.209 6.937 10.244 1.00 0.00 H new ATOM 0 HG2 GLN A 676 122.436 6.233 11.418 1.00 0.00 H new ATOM 0 HG3 GLN A 676 123.192 7.383 10.333 1.00 0.00 H new ATOM 0 HE21 GLN A 676 121.216 9.378 10.180 1.00 0.00 H new ATOM 0 HE22 GLN A 676 121.057 10.138 11.767 1.00 0.00 H new ATOM 586 N THR A 677 119.153 4.848 8.242 1.00 0.00 N ATOM 587 CA THR A 677 117.856 4.185 8.226 1.00 0.00 C ATOM 588 C THR A 677 117.976 2.754 7.712 1.00 0.00 C ATOM 589 O THR A 677 117.232 1.868 8.131 1.00 0.00 O ATOM 590 CB THR A 677 116.845 4.949 7.350 1.00 0.00 C ATOM 591 OG1 THR A 677 117.010 6.360 7.530 1.00 0.00 O ATOM 592 CG2 THR A 677 115.418 4.551 7.699 1.00 0.00 C ATOM 0 H THR A 677 119.346 5.416 7.417 1.00 0.00 H new ATOM 0 HA THR A 677 117.496 4.170 9.255 1.00 0.00 H new ATOM 0 HB THR A 677 117.032 4.692 6.308 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.743 6.679 6.963 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.722 5.103 7.068 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.288 3.481 7.534 1.00 0.00 H new ATOM 0 HG23 THR A 677 115.221 4.783 8.746 1.00 0.00 H new ATOM 600 N LEU A 678 118.918 2.536 6.800 1.00 0.00 N ATOM 601 CA LEU A 678 119.135 1.211 6.228 1.00 0.00 C ATOM 602 C LEU A 678 119.758 0.269 7.253 1.00 0.00 C ATOM 603 O LEU A 678 119.485 -0.931 7.256 1.00 0.00 O ATOM 604 CB LEU A 678 120.033 1.307 4.993 1.00 0.00 C ATOM 605 CG LEU A 678 119.292 1.471 3.664 1.00 0.00 C ATOM 606 CD1 LEU A 678 119.266 2.932 3.243 1.00 0.00 C ATOM 607 CD2 LEU A 678 119.936 0.615 2.583 1.00 0.00 C ATOM 0 H LEU A 678 119.543 3.258 6.441 1.00 0.00 H new ATOM 0 HA LEU A 678 118.166 0.807 5.934 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.711 2.151 5.120 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.649 0.409 4.940 1.00 0.00 H new ATOM 0 HG LEU A 678 118.264 1.135 3.801 1.00 0.00 H new ATOM 0 HD11 LEU A 678 118.735 3.028 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 678 118.757 3.521 4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 678 120.287 3.295 3.125 1.00 0.00 H new ATOM 0 HD21 LEU A 678 119.395 0.745 1.646 1.00 0.00 H new ATOM 0 HD22 LEU A 678 120.974 0.919 2.448 1.00 0.00 H new ATOM 0 HD23 LEU A 678 119.901 -0.433 2.880 1.00 0.00 H new ATOM 619 N SER A 679 120.597 0.821 8.124 1.00 0.00 N ATOM 620 CA SER A 679 121.260 0.029 9.155 1.00 0.00 C ATOM 621 C SER A 679 120.276 -0.373 10.249 1.00 0.00 C ATOM 622 O SER A 679 120.190 -1.543 10.621 1.00 0.00 O ATOM 623 CB SER A 679 122.424 0.814 9.762 1.00 0.00 C ATOM 624 OG SER A 679 122.016 2.117 10.146 1.00 0.00 O ATOM 0 H SER A 679 120.834 1.813 8.137 1.00 0.00 H new ATOM 0 HA SER A 679 121.647 -0.877 8.689 1.00 0.00 H new ATOM 0 HB2 SER A 679 122.813 0.281 10.630 1.00 0.00 H new ATOM 0 HB3 SER A 679 123.237 0.882 9.039 1.00 0.00 H new ATOM 0 HG SER A 679 122.081 2.720 9.376 1.00 0.00 H new ATOM 630 N ALA A 680 119.536 0.605 10.762 1.00 0.00 N ATOM 631 CA ALA A 680 118.560 0.351 11.815 1.00 0.00 C ATOM 632 C ALA A 680 117.424 -0.533 11.312 1.00 0.00 C ATOM 633 O ALA A 680 117.002 -1.466 11.995 1.00 0.00 O ATOM 634 CB ALA A 680 118.011 1.665 12.350 1.00 0.00 C ATOM 0 H ALA A 680 119.594 1.579 10.466 1.00 0.00 H new ATOM 0 HA ALA A 680 119.064 -0.178 12.624 1.00 0.00 H new ATOM 0 HB1 ALA A 680 117.283 1.462 13.136 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.827 2.262 12.757 1.00 0.00 H new ATOM 0 HB3 ALA A 680 117.528 2.214 11.541 1.00 0.00 H new ATOM 640 N GLN A 681 116.936 -0.235 10.112 1.00 0.00 N ATOM 641 CA GLN A 681 115.850 -1.003 9.517 1.00 0.00 C ATOM 642 C GLN A 681 116.269 -2.452 9.285 1.00 0.00 C ATOM 643 O GLN A 681 115.703 -3.374 9.873 1.00 0.00 O ATOM 644 CB GLN A 681 115.413 -0.369 8.194 1.00 0.00 C ATOM 645 CG GLN A 681 114.117 -0.941 7.643 1.00 0.00 C ATOM 646 CD GLN A 681 114.094 -0.978 6.128 1.00 0.00 C ATOM 647 OE1 GLN A 681 114.371 0.022 5.466 1.00 0.00 O ATOM 648 NE2 GLN A 681 113.764 -2.137 5.570 1.00 0.00 N ATOM 0 H GLN A 681 117.276 0.533 9.533 1.00 0.00 H new ATOM 0 HA GLN A 681 115.010 -0.994 10.212 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.294 0.705 8.337 1.00 0.00 H new ATOM 0 HB3 GLN A 681 116.204 -0.507 7.456 1.00 0.00 H new ATOM 0 HG2 GLN A 681 113.976 -1.950 8.030 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.279 -0.343 8.001 1.00 0.00 H new ATOM 0 HE21 GLN A 681 113.542 -2.941 6.157 1.00 0.00 H new ATOM 0 HE22 GLN A 681 113.733 -2.223 4.554 1.00 0.00 H new ATOM 657 N LEU A 682 117.263 -2.644 8.425 1.00 0.00 N ATOM 658 CA LEU A 682 117.758 -3.980 8.115 1.00 0.00 C ATOM 659 C LEU A 682 118.504 -4.586 9.302 1.00 0.00 C ATOM 660 O LEU A 682 118.774 -5.787 9.327 1.00 0.00 O ATOM 661 CB LEU A 682 118.678 -3.934 6.893 1.00 0.00 C ATOM 662 CG LEU A 682 117.976 -3.657 5.564 1.00 0.00 C ATOM 663 CD1 LEU A 682 118.976 -3.182 4.520 1.00 0.00 C ATOM 664 CD2 LEU A 682 117.247 -4.901 5.078 1.00 0.00 C ATOM 0 H LEU A 682 117.742 -1.891 7.930 1.00 0.00 H new ATOM 0 HA LEU A 682 116.897 -4.611 7.895 1.00 0.00 H new ATOM 0 HB2 LEU A 682 119.433 -3.165 7.055 1.00 0.00 H new ATOM 0 HB3 LEU A 682 119.204 -4.886 6.817 1.00 0.00 H new ATOM 0 HG LEU A 682 117.242 -2.866 5.720 1.00 0.00 H new ATOM 0 HD11 LEU A 682 118.458 -2.990 3.581 1.00 0.00 H new ATOM 0 HD12 LEU A 682 119.454 -2.265 4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 682 119.734 -3.950 4.366 1.00 0.00 H new ATOM 0 HD21 LEU A 682 116.753 -4.686 4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 682 117.963 -5.711 4.938 1.00 0.00 H new ATOM 0 HD23 LEU A 682 116.502 -5.198 5.817 1.00 0.00 H new ATOM 676 N ASP A 683 118.838 -3.751 10.286 1.00 0.00 N ATOM 677 CA ASP A 683 119.553 -4.213 11.471 1.00 0.00 C ATOM 678 C ASP A 683 120.942 -4.725 11.101 1.00 0.00 C ATOM 679 O ASP A 683 121.233 -5.915 11.229 1.00 0.00 O ATOM 680 CB ASP A 683 118.759 -5.313 12.180 1.00 0.00 C ATOM 681 CG ASP A 683 117.901 -4.771 13.306 1.00 0.00 C ATOM 682 OD1 ASP A 683 116.842 -4.178 13.013 1.00 0.00 O1- ATOM 683 OD2 ASP A 683 118.290 -4.938 14.482 1.00 0.00 O ATOM 0 H ASP A 683 118.625 -2.754 10.284 1.00 0.00 H new ATOM 0 HA ASP A 683 119.666 -3.367 12.149 1.00 0.00 H new ATOM 0 HB2 ASP A 683 118.124 -5.823 11.456 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.449 -6.057 12.578 1.00 0.00 H new ATOM 688 N LEU A 684 121.796 -3.818 10.639 1.00 0.00 N ATOM 689 CA LEU A 684 123.154 -4.173 10.247 1.00 0.00 C ATOM 690 C LEU A 684 124.102 -2.991 10.441 1.00 0.00 C ATOM 691 O LEU A 684 123.689 -1.835 10.360 1.00 0.00 O ATOM 692 CB LEU A 684 123.182 -4.632 8.789 1.00 0.00 C ATOM 693 CG LEU A 684 123.057 -6.143 8.584 1.00 0.00 C ATOM 694 CD1 LEU A 684 122.282 -6.447 7.311 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.434 -6.789 8.538 1.00 0.00 C ATOM 0 H LEU A 684 121.571 -2.830 10.527 1.00 0.00 H new ATOM 0 HA LEU A 684 123.488 -4.992 10.884 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.371 -4.140 8.253 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.114 -4.295 8.336 1.00 0.00 H new ATOM 0 HG LEU A 684 122.508 -6.561 9.428 1.00 0.00 H new ATOM 0 HD11 LEU A 684 122.203 -7.526 7.182 1.00 0.00 H new ATOM 0 HD12 LEU A 684 121.283 -6.016 7.381 1.00 0.00 H new ATOM 0 HD13 LEU A 684 122.803 -6.016 6.456 1.00 0.00 H new ATOM 0 HD21 LEU A 684 124.327 -7.864 8.392 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.007 -6.366 7.713 1.00 0.00 H new ATOM 0 HD23 LEU A 684 124.956 -6.601 9.476 1.00 0.00 H new ATOM 707 N PRO A 685 125.392 -3.267 10.702 1.00 0.00 N ATOM 708 CA PRO A 685 126.397 -2.219 10.907 1.00 0.00 C ATOM 709 C PRO A 685 126.378 -1.172 9.799 1.00 0.00 C ATOM 710 O PRO A 685 126.000 -1.461 8.664 1.00 0.00 O ATOM 711 CB PRO A 685 127.719 -2.988 10.893 1.00 0.00 C ATOM 712 CG PRO A 685 127.358 -4.364 11.337 1.00 0.00 C ATOM 713 CD PRO A 685 125.971 -4.619 10.816 1.00 0.00 C ATOM 0 HA PRO A 685 126.222 -1.661 11.827 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.162 -2.996 9.897 1.00 0.00 H new ATOM 0 HB3 PRO A 685 128.449 -2.534 11.563 1.00 0.00 H new ATOM 0 HG2 PRO A 685 128.063 -5.098 10.945 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.387 -4.443 12.424 1.00 0.00 H new ATOM 0 HD2 PRO A 685 125.991 -5.129 9.853 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.395 -5.246 11.497 1.00 0.00 H new ATOM 721 N LYS A 686 126.785 0.048 10.137 1.00 0.00 N ATOM 722 CA LYS A 686 126.813 1.141 9.172 1.00 0.00 C ATOM 723 C LYS A 686 127.856 0.886 8.087 1.00 0.00 C ATOM 724 O LYS A 686 127.588 1.071 6.900 1.00 0.00 O ATOM 725 CB LYS A 686 127.109 2.464 9.879 1.00 0.00 C ATOM 726 CG LYS A 686 125.984 2.933 10.788 1.00 0.00 C ATOM 727 CD LYS A 686 126.203 4.364 11.253 1.00 0.00 C ATOM 728 CE LYS A 686 124.887 5.111 11.395 1.00 0.00 C ATOM 729 NZ LYS A 686 123.871 4.313 12.137 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.100 0.304 11.073 1.00 0.00 H new ATOM 0 HA LYS A 686 125.832 1.200 8.699 1.00 0.00 H new ATOM 0 HB2 LYS A 686 128.020 2.356 10.468 1.00 0.00 H new ATOM 0 HB3 LYS A 686 127.303 3.231 9.130 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.034 2.863 10.259 1.00 0.00 H new ATOM 0 HG3 LYS A 686 125.916 2.274 11.654 1.00 0.00 H new ATOM 0 HD2 LYS A 686 126.726 4.361 12.209 1.00 0.00 H new ATOM 0 HD3 LYS A 686 126.843 4.885 10.541 1.00 0.00 H new ATOM 0 HE2 LYS A 686 125.059 6.053 11.915 1.00 0.00 H new ATOM 0 HE3 LYS A 686 124.502 5.359 10.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 123.317 4.942 12.753 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 123.236 3.844 11.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 124.350 3.595 12.717 1.00 0.00 H new ATOM 743 N TYR A 687 129.045 0.461 8.503 1.00 0.00 N ATOM 744 CA TYR A 687 130.129 0.184 7.566 1.00 0.00 C ATOM 745 C TYR A 687 129.713 -0.866 6.540 1.00 0.00 C ATOM 746 O TYR A 687 130.223 -0.889 5.419 1.00 0.00 O ATOM 747 CB TYR A 687 131.375 -0.286 8.317 1.00 0.00 C ATOM 748 CG TYR A 687 131.156 -1.534 9.142 1.00 0.00 C ATOM 749 CD1 TYR A 687 130.952 -2.766 8.534 1.00 0.00 C ATOM 750 CD2 TYR A 687 131.154 -1.481 10.531 1.00 0.00 C ATOM 751 CE1 TYR A 687 130.752 -3.909 9.284 1.00 0.00 C ATOM 752 CE2 TYR A 687 130.954 -2.618 11.288 1.00 0.00 C ATOM 753 CZ TYR A 687 130.754 -3.831 10.661 1.00 0.00 C ATOM 754 OH TYR A 687 130.555 -4.966 11.413 1.00 0.00 O ATOM 0 H TYR A 687 129.282 0.301 9.482 1.00 0.00 H new ATOM 0 HA TYR A 687 130.359 1.109 7.037 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.172 -0.473 7.598 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.717 0.516 8.972 1.00 0.00 H new ATOM 0 HD1 TYR A 687 130.950 -2.832 7.456 1.00 0.00 H new ATOM 0 HD2 TYR A 687 131.312 -0.534 11.026 1.00 0.00 H new ATOM 0 HE1 TYR A 687 130.595 -4.859 8.794 1.00 0.00 H new ATOM 0 HE2 TYR A 687 130.954 -2.558 12.366 1.00 0.00 H new ATOM 0 HH TYR A 687 130.587 -4.737 12.365 1.00 0.00 H new ATOM 764 N THR A 688 128.784 -1.735 6.928 1.00 0.00 N ATOM 765 CA THR A 688 128.303 -2.787 6.040 1.00 0.00 C ATOM 766 C THR A 688 127.719 -2.201 4.759 1.00 0.00 C ATOM 767 O THR A 688 128.011 -2.672 3.660 1.00 0.00 O ATOM 768 CB THR A 688 127.234 -3.657 6.727 1.00 0.00 C ATOM 769 OG1 THR A 688 127.713 -4.110 7.999 1.00 0.00 O ATOM 770 CG2 THR A 688 126.871 -4.854 5.862 1.00 0.00 C ATOM 0 H THR A 688 128.350 -1.731 7.851 1.00 0.00 H new ATOM 0 HA THR A 688 129.163 -3.409 5.793 1.00 0.00 H new ATOM 0 HB THR A 688 126.341 -3.048 6.871 1.00 0.00 H new ATOM 0 HG1 THR A 688 128.677 -3.947 8.063 1.00 0.00 H new ATOM 0 HG21 THR A 688 126.114 -5.453 6.369 1.00 0.00 H new ATOM 0 HG22 THR A 688 126.479 -4.507 4.906 1.00 0.00 H new ATOM 0 HG23 THR A 688 127.760 -5.462 5.690 1.00 0.00 H new ATOM 778 N ILE A 689 126.893 -1.171 4.908 1.00 0.00 N ATOM 779 CA ILE A 689 126.268 -0.521 3.762 1.00 0.00 C ATOM 780 C ILE A 689 127.279 0.318 2.990 1.00 0.00 C ATOM 781 O ILE A 689 127.242 0.376 1.761 1.00 0.00 O ATOM 782 CB ILE A 689 125.095 0.380 4.197 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.142 -0.390 5.113 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.354 0.911 2.979 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.299 0.503 5.997 1.00 0.00 C ATOM 0 H ILE A 689 126.641 -0.768 5.811 1.00 0.00 H new ATOM 0 HA ILE A 689 125.887 -1.313 3.117 1.00 0.00 H new ATOM 0 HB ILE A 689 125.496 1.228 4.752 1.00 0.00 H new ATOM 0 HG12 ILE A 689 123.484 -1.008 4.502 1.00 0.00 H new ATOM 0 HG13 ILE A 689 124.722 -1.066 5.741 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.529 1.545 3.303 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.038 1.493 2.362 1.00 0.00 H new ATOM 0 HG23 ILE A 689 123.963 0.076 2.398 1.00 0.00 H new ATOM 0 HD11 ILE A 689 122.648 -0.111 6.619 1.00 0.00 H new ATOM 0 HD12 ILE A 689 123.949 1.103 6.634 1.00 0.00 H new ATOM 0 HD13 ILE A 689 122.692 1.162 5.376 1.00 0.00 H new ATOM 797 N ILE A 690 128.184 0.966 3.717 1.00 0.00 N ATOM 798 CA ILE A 690 129.207 1.798 3.097 1.00 0.00 C ATOM 799 C ILE A 690 130.122 0.963 2.207 1.00 0.00 C ATOM 800 O ILE A 690 130.544 1.411 1.141 1.00 0.00 O ATOM 801 CB ILE A 690 130.058 2.528 4.157 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.159 3.308 5.118 1.00 0.00 C ATOM 803 CG2 ILE A 690 131.058 3.460 3.488 1.00 0.00 C ATOM 804 CD1 ILE A 690 129.912 3.948 6.263 1.00 0.00 C ATOM 0 H ILE A 690 128.229 0.930 4.735 1.00 0.00 H new ATOM 0 HA ILE A 690 128.690 2.540 2.489 1.00 0.00 H new ATOM 0 HB ILE A 690 130.611 1.783 4.729 1.00 0.00 H new ATOM 0 HG12 ILE A 690 128.632 4.083 4.562 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.402 2.635 5.522 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.650 3.967 4.250 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.718 2.882 2.841 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.524 4.200 2.892 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.212 4.484 6.904 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.417 3.176 6.843 1.00 0.00 H new ATOM 0 HD13 ILE A 690 130.650 4.646 5.868 1.00 0.00 H new ATOM 816 N LYS A 691 130.421 -0.252 2.652 1.00 0.00 N ATOM 817 CA LYS A 691 131.282 -1.154 1.897 1.00 0.00 C ATOM 818 C LYS A 691 130.556 -1.696 0.670 1.00 0.00 C ATOM 819 O LYS A 691 131.175 -1.984 -0.354 1.00 0.00 O ATOM 820 CB LYS A 691 131.746 -2.312 2.784 1.00 0.00 C ATOM 821 CG LYS A 691 133.086 -2.067 3.455 1.00 0.00 C ATOM 822 CD LYS A 691 133.326 -3.043 4.595 1.00 0.00 C ATOM 823 CE LYS A 691 134.806 -3.183 4.908 1.00 0.00 C ATOM 824 NZ LYS A 691 135.390 -4.409 4.297 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.079 -0.635 3.533 1.00 0.00 H new ATOM 0 HA LYS A 691 132.153 -0.591 1.563 1.00 0.00 H new ATOM 0 HB2 LYS A 691 130.993 -2.495 3.551 1.00 0.00 H new ATOM 0 HB3 LYS A 691 131.812 -3.217 2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 691 133.885 -2.162 2.720 1.00 0.00 H new ATOM 0 HG3 LYS A 691 133.122 -1.046 3.835 1.00 0.00 H new ATOM 0 HD2 LYS A 691 132.796 -2.702 5.484 1.00 0.00 H new ATOM 0 HD3 LYS A 691 132.915 -4.018 4.333 1.00 0.00 H new ATOM 0 HE2 LYS A 691 135.339 -2.306 4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 691 134.947 -3.213 5.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 136.401 -4.467 4.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 134.899 -5.248 4.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 135.279 -4.369 3.264 1.00 0.00 H new ATOM 838 N PHE A 692 129.238 -1.833 0.783 1.00 0.00 N ATOM 839 CA PHE A 692 128.424 -2.341 -0.316 1.00 0.00 C ATOM 840 C PHE A 692 128.340 -1.324 -1.449 1.00 0.00 C ATOM 841 O PHE A 692 128.719 -1.612 -2.584 1.00 0.00 O ATOM 842 CB PHE A 692 127.019 -2.684 0.182 1.00 0.00 C ATOM 843 CG PHE A 692 126.211 -3.481 -0.801 1.00 0.00 C ATOM 844 CD1 PHE A 692 126.275 -4.865 -0.809 1.00 0.00 C ATOM 845 CD2 PHE A 692 125.384 -2.846 -1.715 1.00 0.00 C ATOM 846 CE1 PHE A 692 125.532 -5.601 -1.712 1.00 0.00 C ATOM 847 CE2 PHE A 692 124.638 -3.577 -2.621 1.00 0.00 C ATOM 848 CZ PHE A 692 124.714 -4.957 -2.619 1.00 0.00 C ATOM 0 H PHE A 692 128.711 -1.599 1.625 1.00 0.00 H new ATOM 0 HA PHE A 692 128.899 -3.244 -0.699 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.099 -3.245 1.113 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.488 -1.760 0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 692 126.913 -5.374 -0.102 1.00 0.00 H new ATOM 0 HD2 PHE A 692 125.322 -1.768 -1.719 1.00 0.00 H new ATOM 0 HE1 PHE A 692 125.591 -6.679 -1.708 1.00 0.00 H new ATOM 0 HE2 PHE A 692 123.998 -3.071 -3.328 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.134 -5.531 -3.326 1.00 0.00 H new ATOM 858 N PHE A 693 127.842 -0.134 -1.134 1.00 0.00 N ATOM 859 CA PHE A 693 127.707 0.928 -2.126 1.00 0.00 C ATOM 860 C PHE A 693 129.058 1.275 -2.744 1.00 0.00 C ATOM 861 O PHE A 693 129.136 1.686 -3.901 1.00 0.00 O ATOM 862 CB PHE A 693 127.091 2.175 -1.489 1.00 0.00 C ATOM 863 CG PHE A 693 125.600 2.097 -1.332 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.775 2.022 -2.444 1.00 0.00 C ATOM 865 CD2 PHE A 693 125.021 2.097 -0.074 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.403 1.950 -2.303 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.649 2.025 0.074 1.00 0.00 C ATOM 868 CZ PHE A 693 122.839 1.950 -1.042 1.00 0.00 C ATOM 0 H PHE A 693 127.524 0.121 -0.199 1.00 0.00 H new ATOM 0 HA PHE A 693 127.049 0.568 -2.917 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.543 2.333 -0.510 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.339 3.044 -2.099 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.211 2.020 -3.432 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.650 2.154 0.802 1.00 0.00 H new ATOM 0 HE1 PHE A 693 122.772 1.894 -3.178 1.00 0.00 H new ATOM 0 HE2 PHE A 693 123.211 2.027 1.061 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.767 1.891 -0.929 1.00 0.00 H new ATOM 878 N GLN A 694 130.121 1.109 -1.962 1.00 0.00 N ATOM 879 CA GLN A 694 131.469 1.407 -2.432 1.00 0.00 C ATOM 880 C GLN A 694 132.035 0.247 -3.245 1.00 0.00 C ATOM 881 O GLN A 694 132.847 0.448 -4.150 1.00 0.00 O ATOM 882 CB GLN A 694 132.388 1.708 -1.246 1.00 0.00 C ATOM 883 CG GLN A 694 133.732 2.289 -1.650 1.00 0.00 C ATOM 884 CD GLN A 694 134.815 2.021 -0.623 1.00 0.00 C ATOM 885 OE1 GLN A 694 135.120 0.870 -0.312 1.00 0.00 O ATOM 886 NE2 GLN A 694 135.403 3.085 -0.091 1.00 0.00 N ATOM 0 H GLN A 694 130.074 0.770 -1.001 1.00 0.00 H new ATOM 0 HA GLN A 694 131.415 2.284 -3.077 1.00 0.00 H new ATOM 0 HB2 GLN A 694 131.886 2.407 -0.576 1.00 0.00 H new ATOM 0 HB3 GLN A 694 132.553 0.789 -0.683 1.00 0.00 H new ATOM 0 HG2 GLN A 694 134.033 1.867 -2.609 1.00 0.00 H new ATOM 0 HG3 GLN A 694 133.630 3.365 -1.793 1.00 0.00 H new ATOM 0 HE21 GLN A 694 135.119 4.022 -0.378 1.00 0.00 H new ATOM 0 HE22 GLN A 694 136.139 2.966 0.605 1.00 0.00 H new ATOM 895 N ASN A 695 131.604 -0.967 -2.917 1.00 0.00 N ATOM 896 CA ASN A 695 132.072 -2.159 -3.615 1.00 0.00 C ATOM 897 C ASN A 695 131.291 -2.389 -4.909 1.00 0.00 C ATOM 898 O ASN A 695 131.713 -3.168 -5.764 1.00 0.00 O ATOM 899 CB ASN A 695 131.948 -3.384 -2.709 1.00 0.00 C ATOM 900 CG ASN A 695 133.097 -3.496 -1.727 1.00 0.00 C ATOM 901 OD1 ASN A 695 134.207 -3.033 -1.998 1.00 0.00 O ATOM 902 ND2 ASN A 695 132.839 -4.110 -0.579 1.00 0.00 N ATOM 0 H ASN A 695 130.932 -1.151 -2.172 1.00 0.00 H new ATOM 0 HA ASN A 695 133.120 -2.005 -3.873 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.008 -3.332 -2.160 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.909 -4.284 -3.323 1.00 0.00 H new ATOM 0 HD21 ASN A 695 133.574 -4.214 0.120 1.00 0.00 H new ATOM 0 HD22 ASN A 695 131.906 -4.478 -0.396 1.00 0.00 H new ATOM 909 N GLN A 696 130.154 -1.713 -5.048 1.00 0.00 N ATOM 910 CA GLN A 696 129.325 -1.856 -6.242 1.00 0.00 C ATOM 911 C GLN A 696 129.579 -0.719 -7.226 1.00 0.00 C ATOM 912 O GLN A 696 129.466 -0.899 -8.439 1.00 0.00 O ATOM 913 CB GLN A 696 127.845 -1.890 -5.856 1.00 0.00 C ATOM 914 CG GLN A 696 127.481 -3.048 -4.943 1.00 0.00 C ATOM 915 CD GLN A 696 127.396 -4.369 -5.682 1.00 0.00 C ATOM 916 OE1 GLN A 696 126.709 -4.483 -6.698 1.00 0.00 O ATOM 917 NE2 GLN A 696 128.094 -5.378 -5.176 1.00 0.00 N ATOM 0 H GLN A 696 129.786 -1.064 -4.353 1.00 0.00 H new ATOM 0 HA GLN A 696 129.592 -2.795 -6.727 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.585 -0.954 -5.362 1.00 0.00 H new ATOM 0 HB3 GLN A 696 127.243 -1.950 -6.763 1.00 0.00 H new ATOM 0 HG2 GLN A 696 128.224 -3.127 -4.149 1.00 0.00 H new ATOM 0 HG3 GLN A 696 126.524 -2.841 -4.464 1.00 0.00 H new ATOM 0 HE21 GLN A 696 128.650 -5.241 -4.332 1.00 0.00 H new ATOM 0 HE22 GLN A 696 128.074 -6.291 -5.631 1.00 0.00 H new ATOM 926 N ARG A 697 129.920 0.451 -6.698 1.00 0.00 N ATOM 927 CA ARG A 697 130.186 1.618 -7.533 1.00 0.00 C ATOM 928 C ARG A 697 131.553 1.512 -8.202 1.00 0.00 C ATOM 929 O ARG A 697 131.689 1.753 -9.402 1.00 0.00 O ATOM 930 CB ARG A 697 130.115 2.896 -6.695 1.00 0.00 C ATOM 931 CG ARG A 697 128.697 3.398 -6.471 1.00 0.00 C ATOM 932 CD ARG A 697 128.655 4.914 -6.352 1.00 0.00 C ATOM 933 NE ARG A 697 129.418 5.395 -5.203 1.00 0.00 N ATOM 934 CZ ARG A 697 129.290 6.614 -4.686 1.00 0.00 C ATOM 935 NH1 ARG A 697 128.431 7.478 -5.211 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 130.022 6.970 -3.640 1.00 0.00 N ATOM 0 H ARG A 697 130.019 0.617 -5.697 1.00 0.00 H new ATOM 0 HA ARG A 697 129.424 1.657 -8.311 1.00 0.00 H new ATOM 0 HB2 ARG A 697 130.584 2.713 -5.728 1.00 0.00 H new ATOM 0 HB3 ARG A 697 130.694 3.677 -7.188 1.00 0.00 H new ATOM 0 HG2 ARG A 697 128.062 3.079 -7.298 1.00 0.00 H new ATOM 0 HG3 ARG A 697 128.290 2.949 -5.565 1.00 0.00 H new ATOM 0 HD2 ARG A 697 129.053 5.360 -7.264 1.00 0.00 H new ATOM 0 HD3 ARG A 697 127.619 5.242 -6.262 1.00 0.00 H new ATOM 0 HE ARG A 697 130.088 4.759 -4.772 1.00 0.00 H new ATOM 0 HH11 ARG A 697 127.864 7.209 -6.015 1.00 0.00 H new ATOM 0 HH12 ARG A 697 128.337 8.411 -4.810 1.00 0.00 H new ATOM 0 HH21 ARG A 697 130.683 6.309 -3.232 1.00 0.00 H new ATOM 0 HH22 ARG A 697 129.924 7.905 -3.243 1.00 0.00 H new