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= -0.117 X(o=-0.12,f=-0.49) USER MOD Single : A 661 SER OG : rot 180:sc= 0 USER MOD Single : A 664 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 677 THR OG1 : rot 72:sc= 1.28 USER MOD Single : A 679 SER OG : rot -39:sc= 0.179 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= -0.0422 USER MOD Single : A 688 THR OG1 : rot -45:sc= 0.0652 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= -0.0417 X(o=-0.042,f=0) USER MOD Single : A 696 GLN : amide:sc= 0.32 K(o=0.32,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 125.829 -9.957 4.448 1.00 0.00 N ATOM 191 CA ILE A 651 124.491 -9.477 4.121 1.00 0.00 C ATOM 192 C ILE A 651 123.524 -10.638 3.917 1.00 0.00 C ATOM 193 O ILE A 651 123.772 -11.531 3.106 1.00 0.00 O ATOM 194 CB ILE A 651 124.503 -8.603 2.852 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.607 -7.549 2.941 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.148 -7.944 2.651 1.00 0.00 C ATOM 197 CD1 ILE A 651 125.753 -6.718 1.685 1.00 0.00 C ATOM 0 HA ILE A 651 124.156 -8.874 4.965 1.00 0.00 H new ATOM 0 HB ILE A 651 124.706 -9.241 1.992 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.400 -6.888 3.782 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.555 -8.044 3.151 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.172 -7.330 1.751 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.382 -8.712 2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 651 122.917 -7.317 3.512 1.00 0.00 H new ATOM 0 HD11 ILE A 651 126.554 -5.992 1.820 1.00 0.00 H new ATOM 0 HD12 ILE A 651 125.992 -7.369 0.844 1.00 0.00 H new ATOM 0 HD13 ILE A 651 124.818 -6.194 1.485 1.00 0.00 H new ATOM 209 N SER A 652 122.421 -10.620 4.657 1.00 0.00 N ATOM 210 CA SER A 652 121.415 -11.672 4.557 1.00 0.00 C ATOM 211 C SER A 652 120.661 -11.578 3.233 1.00 0.00 C ATOM 212 O SER A 652 120.733 -10.566 2.537 1.00 0.00 O ATOM 213 CB SER A 652 120.432 -11.580 5.725 1.00 0.00 C ATOM 214 OG SER A 652 121.040 -11.990 6.938 1.00 0.00 O ATOM 0 H SER A 652 122.200 -9.889 5.333 1.00 0.00 H new ATOM 0 HA SER A 652 121.926 -12.634 4.597 1.00 0.00 H new ATOM 0 HB2 SER A 652 120.074 -10.555 5.823 1.00 0.00 H new ATOM 0 HB3 SER A 652 119.562 -12.204 5.522 1.00 0.00 H new ATOM 0 HG SER A 652 120.391 -11.920 7.669 1.00 0.00 H new ATOM 220 N VAL A 653 119.938 -12.639 2.895 1.00 0.00 N ATOM 221 CA VAL A 653 119.170 -12.677 1.656 1.00 0.00 C ATOM 222 C VAL A 653 118.136 -11.556 1.615 1.00 0.00 C ATOM 223 O VAL A 653 117.974 -10.885 0.597 1.00 0.00 O ATOM 224 CB VAL A 653 118.451 -14.028 1.480 1.00 0.00 C ATOM 225 CG1 VAL A 653 117.823 -14.124 0.099 1.00 0.00 C ATOM 226 CG2 VAL A 653 119.416 -15.181 1.716 1.00 0.00 C ATOM 0 H VAL A 653 119.867 -13.484 3.461 1.00 0.00 H new ATOM 0 HA VAL A 653 119.881 -12.543 0.841 1.00 0.00 H new ATOM 0 HB VAL A 653 117.654 -14.093 2.221 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.320 -15.085 -0.006 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.099 -13.320 -0.028 1.00 0.00 H new ATOM 0 HG13 VAL A 653 118.600 -14.036 -0.661 1.00 0.00 H new ATOM 0 HG21 VAL A 653 118.891 -16.127 1.587 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.236 -15.121 1.001 1.00 0.00 H new ATOM 0 HG23 VAL A 653 119.813 -15.121 2.729 1.00 0.00 H new ATOM 236 N GLU A 654 117.441 -11.359 2.730 1.00 0.00 N ATOM 237 CA GLU A 654 116.422 -10.319 2.821 1.00 0.00 C ATOM 238 C GLU A 654 117.050 -8.933 2.717 1.00 0.00 C ATOM 239 O GLU A 654 116.433 -7.997 2.207 1.00 0.00 O ATOM 240 CB GLU A 654 115.650 -10.447 4.136 1.00 0.00 C ATOM 241 CG GLU A 654 114.152 -10.239 3.981 1.00 0.00 C ATOM 242 CD GLU A 654 113.783 -8.785 3.763 1.00 0.00 C ATOM 243 OE1 GLU A 654 113.601 -8.061 4.765 1.00 0.00 O ATOM 244 OE2 GLU A 654 113.679 -8.369 2.590 1.00 0.00 O1- ATOM 0 H GLU A 654 117.564 -11.905 3.583 1.00 0.00 H new ATOM 0 HA GLU A 654 115.730 -10.447 1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 654 115.830 -11.435 4.559 1.00 0.00 H new ATOM 0 HB3 GLU A 654 116.038 -9.719 4.849 1.00 0.00 H new ATOM 0 HG2 GLU A 654 113.792 -10.831 3.139 1.00 0.00 H new ATOM 0 HG3 GLU A 654 113.644 -10.609 4.871 1.00 0.00 H new ATOM 251 N ALA A 655 118.280 -8.807 3.205 1.00 0.00 N ATOM 252 CA ALA A 655 118.990 -7.535 3.166 1.00 0.00 C ATOM 253 C ALA A 655 119.494 -7.229 1.760 1.00 0.00 C ATOM 254 O ALA A 655 119.497 -6.076 1.329 1.00 0.00 O ATOM 255 CB ALA A 655 120.149 -7.548 4.152 1.00 0.00 C ATOM 0 H ALA A 655 118.805 -9.570 3.632 1.00 0.00 H new ATOM 0 HA ALA A 655 118.291 -6.749 3.452 1.00 0.00 H new ATOM 0 HB1 ALA A 655 120.671 -6.592 4.113 1.00 0.00 H new ATOM 0 HB2 ALA A 655 119.768 -7.712 5.160 1.00 0.00 H new ATOM 0 HB3 ALA A 655 120.840 -8.349 3.891 1.00 0.00 H new ATOM 261 N LEU A 656 119.920 -8.268 1.050 1.00 0.00 N ATOM 262 CA LEU A 656 120.425 -8.111 -0.308 1.00 0.00 C ATOM 263 C LEU A 656 119.303 -7.725 -1.266 1.00 0.00 C ATOM 264 O LEU A 656 119.479 -6.865 -2.129 1.00 0.00 O ATOM 265 CB LEU A 656 121.091 -9.405 -0.779 1.00 0.00 C ATOM 266 CG LEU A 656 122.277 -9.215 -1.726 1.00 0.00 C ATOM 267 CD1 LEU A 656 123.502 -8.745 -0.959 1.00 0.00 C ATOM 268 CD2 LEU A 656 122.575 -10.509 -2.470 1.00 0.00 C ATOM 0 H LEU A 656 119.925 -9.229 1.393 1.00 0.00 H new ATOM 0 HA LEU A 656 121.164 -7.310 -0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.429 -9.961 0.096 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.342 -10.020 -1.278 1.00 0.00 H new ATOM 0 HG LEU A 656 122.016 -8.449 -2.457 1.00 0.00 H new ATOM 0 HD11 LEU A 656 124.336 -8.615 -1.649 1.00 0.00 H new ATOM 0 HD12 LEU A 656 123.284 -7.795 -0.471 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.767 -9.487 -0.206 1.00 0.00 H new ATOM 0 HD21 LEU A 656 123.421 -10.357 -3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 656 122.816 -11.294 -1.753 1.00 0.00 H new ATOM 0 HD23 LEU A 656 121.701 -10.804 -3.051 1.00 0.00 H new ATOM 280 N GLY A 657 118.150 -8.366 -1.108 1.00 0.00 N ATOM 281 CA GLY A 657 117.016 -8.076 -1.965 1.00 0.00 C ATOM 282 C GLY A 657 116.565 -6.633 -1.863 1.00 0.00 C ATOM 283 O GLY A 657 116.254 -5.999 -2.871 1.00 0.00 O ATOM 0 H GLY A 657 117.981 -9.082 -0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.280 -8.298 -2.999 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.187 -8.732 -1.699 1.00 0.00 H new ATOM 287 N ILE A 658 116.531 -6.111 -0.641 1.00 0.00 N ATOM 288 CA ILE A 658 116.115 -4.732 -0.411 1.00 0.00 C ATOM 289 C ILE A 658 117.218 -3.753 -0.798 1.00 0.00 C ATOM 290 O ILE A 658 116.946 -2.666 -1.305 1.00 0.00 O ATOM 291 CB ILE A 658 115.731 -4.500 1.064 1.00 0.00 C ATOM 292 CG1 ILE A 658 114.760 -5.583 1.537 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.120 -3.118 1.241 1.00 0.00 C ATOM 294 CD1 ILE A 658 114.665 -5.692 3.044 1.00 0.00 C ATOM 0 H ILE A 658 116.786 -6.621 0.204 1.00 0.00 H new ATOM 0 HA ILE A 658 115.241 -4.556 -1.038 1.00 0.00 H new ATOM 0 HB ILE A 658 116.633 -4.557 1.673 1.00 0.00 H new ATOM 0 HG12 ILE A 658 113.770 -5.374 1.133 1.00 0.00 H new ATOM 0 HG13 ILE A 658 115.074 -6.544 1.130 1.00 0.00 H new ATOM 0 HG21 ILE A 658 114.854 -2.969 2.288 1.00 0.00 H new ATOM 0 HG22 ILE A 658 115.842 -2.360 0.939 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.225 -3.034 0.624 1.00 0.00 H new ATOM 0 HD11 ILE A 658 113.959 -6.479 3.308 1.00 0.00 H new ATOM 0 HD12 ILE A 658 115.646 -5.932 3.454 1.00 0.00 H new ATOM 0 HD13 ILE A 658 114.322 -4.743 3.456 1.00 0.00 H new ATOM 306 N LEU A 659 118.464 -4.147 -0.555 1.00 0.00 N ATOM 307 CA LEU A 659 119.609 -3.303 -0.879 1.00 0.00 C ATOM 308 C LEU A 659 119.742 -3.124 -2.387 1.00 0.00 C ATOM 309 O LEU A 659 119.938 -2.011 -2.875 1.00 0.00 O ATOM 310 CB LEU A 659 120.893 -3.910 -0.310 1.00 0.00 C ATOM 311 CG LEU A 659 121.200 -3.530 1.140 1.00 0.00 C ATOM 312 CD1 LEU A 659 122.210 -4.496 1.741 1.00 0.00 C ATOM 313 CD2 LEU A 659 121.715 -2.100 1.217 1.00 0.00 C ATOM 0 H LEU A 659 118.707 -5.044 -0.135 1.00 0.00 H new ATOM 0 HA LEU A 659 119.447 -2.324 -0.428 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.825 -4.996 -0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.731 -3.602 -0.936 1.00 0.00 H new ATOM 0 HG LEU A 659 120.278 -3.595 1.717 1.00 0.00 H new ATOM 0 HD11 LEU A 659 122.417 -4.211 2.773 1.00 0.00 H new ATOM 0 HD12 LEU A 659 121.804 -5.507 1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 659 123.134 -4.463 1.163 1.00 0.00 H new ATOM 0 HD21 LEU A 659 121.929 -1.846 2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.627 -2.009 0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 659 120.959 -1.419 0.825 1.00 0.00 H new ATOM 325 N GLN A 660 119.635 -4.227 -3.122 1.00 0.00 N ATOM 326 CA GLN A 660 119.743 -4.191 -4.576 1.00 0.00 C ATOM 327 C GLN A 660 118.668 -3.294 -5.179 1.00 0.00 C ATOM 328 O GLN A 660 118.940 -2.504 -6.083 1.00 0.00 O ATOM 329 CB GLN A 660 119.629 -5.605 -5.151 1.00 0.00 C ATOM 330 CG GLN A 660 120.973 -6.266 -5.411 1.00 0.00 C ATOM 331 CD GLN A 660 121.150 -6.683 -6.857 1.00 0.00 C ATOM 332 OE1 GLN A 660 120.708 -5.991 -7.773 1.00 0.00 O ATOM 333 NE2 GLN A 660 121.800 -7.821 -7.070 1.00 0.00 N ATOM 0 H GLN A 660 119.474 -5.156 -2.734 1.00 0.00 H new ATOM 0 HA GLN A 660 120.719 -3.779 -4.834 1.00 0.00 H new ATOM 0 HB2 GLN A 660 119.057 -6.224 -4.460 1.00 0.00 H new ATOM 0 HB3 GLN A 660 119.067 -5.565 -6.084 1.00 0.00 H new ATOM 0 HG2 GLN A 660 121.771 -5.577 -5.136 1.00 0.00 H new ATOM 0 HG3 GLN A 660 121.073 -7.142 -4.770 1.00 0.00 H new ATOM 0 HE21 GLN A 660 122.150 -8.364 -6.281 1.00 0.00 H new ATOM 0 HE22 GLN A 660 121.949 -8.152 -8.023 1.00 0.00 H new ATOM 342 N SER A 661 117.445 -3.420 -4.673 1.00 0.00 N ATOM 343 CA SER A 661 116.329 -2.620 -5.162 1.00 0.00 C ATOM 344 C SER A 661 116.555 -1.139 -4.877 1.00 0.00 C ATOM 345 O SER A 661 116.124 -0.277 -5.643 1.00 0.00 O ATOM 346 CB SER A 661 115.021 -3.083 -4.516 1.00 0.00 C ATOM 347 OG SER A 661 114.379 -4.064 -5.311 1.00 0.00 O ATOM 0 H SER A 661 117.202 -4.069 -3.924 1.00 0.00 H new ATOM 0 HA SER A 661 116.261 -2.757 -6.241 1.00 0.00 H new ATOM 0 HB2 SER A 661 115.225 -3.490 -3.525 1.00 0.00 H new ATOM 0 HB3 SER A 661 114.357 -2.229 -4.380 1.00 0.00 H new ATOM 0 HG SER A 661 113.547 -4.345 -4.876 1.00 0.00 H new ATOM 353 N PHE A 662 117.233 -0.851 -3.771 1.00 0.00 N ATOM 354 CA PHE A 662 117.516 0.525 -3.384 1.00 0.00 C ATOM 355 C PHE A 662 118.363 1.225 -4.442 1.00 0.00 C ATOM 356 O PHE A 662 118.170 2.407 -4.723 1.00 0.00 O ATOM 357 CB PHE A 662 118.234 0.560 -2.034 1.00 0.00 C ATOM 358 CG PHE A 662 118.327 1.935 -1.438 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.382 2.775 -1.762 1.00 0.00 C ATOM 360 CD2 PHE A 662 117.362 2.389 -0.554 1.00 0.00 C ATOM 361 CE1 PHE A 662 119.470 4.042 -1.216 1.00 0.00 C ATOM 362 CE2 PHE A 662 117.445 3.654 -0.004 1.00 0.00 C ATOM 363 CZ PHE A 662 118.500 4.482 -0.336 1.00 0.00 C ATOM 0 H PHE A 662 117.597 -1.553 -3.127 1.00 0.00 H new ATOM 0 HA PHE A 662 116.567 1.054 -3.297 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.711 -0.094 -1.337 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.239 0.157 -2.156 1.00 0.00 H new ATOM 0 HD1 PHE A 662 120.143 2.435 -2.449 1.00 0.00 H new ATOM 0 HD2 PHE A 662 116.535 1.746 -0.291 1.00 0.00 H new ATOM 0 HE1 PHE A 662 120.296 4.687 -1.477 1.00 0.00 H new ATOM 0 HE2 PHE A 662 116.686 3.995 0.685 1.00 0.00 H new ATOM 0 HZ PHE A 662 118.566 5.472 0.092 1.00 0.00 H new ATOM 373 N ILE A 663 119.301 0.486 -5.024 1.00 0.00 N ATOM 374 CA ILE A 663 120.178 1.036 -6.052 1.00 0.00 C ATOM 375 C ILE A 663 119.429 1.233 -7.365 1.00 0.00 C ATOM 376 O ILE A 663 119.610 2.240 -8.049 1.00 0.00 O ATOM 377 CB ILE A 663 121.396 0.124 -6.299 1.00 0.00 C ATOM 378 CG1 ILE A 663 122.064 -0.243 -4.973 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.389 0.807 -7.228 1.00 0.00 C ATOM 380 CD1 ILE A 663 123.232 -1.192 -5.127 1.00 0.00 C ATOM 0 H ILE A 663 119.474 -0.494 -4.802 1.00 0.00 H new ATOM 0 HA ILE A 663 120.526 2.002 -5.687 1.00 0.00 H new ATOM 0 HB ILE A 663 121.053 -0.794 -6.777 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.409 0.668 -4.485 1.00 0.00 H new ATOM 0 HG13 ILE A 663 121.322 -0.696 -4.315 1.00 0.00 H new ATOM 0 HG21 ILE A 663 123.244 0.151 -7.393 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.907 1.022 -8.182 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.729 1.739 -6.776 1.00 0.00 H new ATOM 0 HD11 ILE A 663 123.657 -1.408 -4.147 1.00 0.00 H new ATOM 0 HD12 ILE A 663 122.889 -2.119 -5.587 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.993 -0.733 -5.759 1.00 0.00 H new ATOM 392 N GLN A 664 118.587 0.265 -7.712 1.00 0.00 N ATOM 393 CA GLN A 664 117.810 0.333 -8.944 1.00 0.00 C ATOM 394 C GLN A 664 116.792 1.468 -8.882 1.00 0.00 C ATOM 395 O GLN A 664 116.447 2.063 -9.904 1.00 0.00 O ATOM 396 CB GLN A 664 117.097 -0.998 -9.196 1.00 0.00 C ATOM 397 CG GLN A 664 117.712 -1.812 -10.322 1.00 0.00 C ATOM 398 CD GLN A 664 119.131 -2.252 -10.017 1.00 0.00 C ATOM 399 OE1 GLN A 664 120.076 -1.861 -10.703 1.00 0.00 O ATOM 400 NE2 GLN A 664 119.287 -3.068 -8.982 1.00 0.00 N ATOM 0 H GLN A 664 118.425 -0.576 -7.157 1.00 0.00 H new ATOM 0 HA GLN A 664 118.496 0.530 -9.768 1.00 0.00 H new ATOM 0 HB2 GLN A 664 117.114 -1.589 -8.280 1.00 0.00 H new ATOM 0 HB3 GLN A 664 116.051 -0.802 -9.430 1.00 0.00 H new ATOM 0 HG2 GLN A 664 117.095 -2.691 -10.508 1.00 0.00 H new ATOM 0 HG3 GLN A 664 117.708 -1.220 -11.237 1.00 0.00 H new ATOM 0 HE21 GLN A 664 118.475 -3.367 -8.441 1.00 0.00 H new ATOM 0 HE22 GLN A 664 120.219 -3.396 -8.727 1.00 0.00 H new ATOM 409 N ASP A 665 116.314 1.765 -7.677 1.00 0.00 N ATOM 410 CA ASP A 665 115.335 2.829 -7.484 1.00 0.00 C ATOM 411 C ASP A 665 116.026 4.162 -7.213 1.00 0.00 C ATOM 412 O ASP A 665 115.814 5.139 -7.932 1.00 0.00 O ATOM 413 CB ASP A 665 114.399 2.482 -6.325 1.00 0.00 C ATOM 414 CG ASP A 665 113.498 1.305 -6.642 1.00 0.00 C ATOM 415 OD1 ASP A 665 113.930 0.417 -7.406 1.00 0.00 O1- ATOM 416 OD2 ASP A 665 112.362 1.271 -6.124 1.00 0.00 O ATOM 0 H ASP A 665 116.589 1.284 -6.820 1.00 0.00 H new ATOM 0 HA ASP A 665 114.751 2.923 -8.400 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.991 2.254 -5.439 1.00 0.00 H new ATOM 0 HB3 ASP A 665 113.786 3.351 -6.084 1.00 0.00 H new ATOM 421 N VAL A 666 116.852 4.195 -6.173 1.00 0.00 N ATOM 422 CA VAL A 666 117.573 5.408 -5.807 1.00 0.00 C ATOM 423 C VAL A 666 118.847 5.560 -6.632 1.00 0.00 C ATOM 424 O VAL A 666 118.958 6.463 -7.461 1.00 0.00 O ATOM 425 CB VAL A 666 117.938 5.417 -4.310 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.549 6.752 -3.915 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.715 5.109 -3.458 1.00 0.00 C ATOM 0 H VAL A 666 117.039 3.395 -5.568 1.00 0.00 H new ATOM 0 HA VAL A 666 116.907 6.246 -6.014 1.00 0.00 H new ATOM 0 HB VAL A 666 118.680 4.638 -4.133 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.800 6.738 -2.854 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.453 6.926 -4.499 1.00 0.00 H new ATOM 0 HG13 VAL A 666 117.833 7.551 -4.108 1.00 0.00 H new ATOM 0 HG21 VAL A 666 116.994 5.120 -2.404 1.00 0.00 H new ATOM 0 HG22 VAL A 666 115.947 5.861 -3.638 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.327 4.125 -3.720 1.00 0.00 H new ATOM 437 N GLY A 667 119.807 4.670 -6.399 1.00 0.00 N ATOM 438 CA GLY A 667 121.060 4.723 -7.128 1.00 0.00 C ATOM 439 C GLY A 667 122.245 4.314 -6.276 1.00 0.00 C ATOM 440 O GLY A 667 122.095 3.559 -5.315 1.00 0.00 O ATOM 0 H GLY A 667 119.739 3.913 -5.718 1.00 0.00 H new ATOM 0 HA2 GLY A 667 120.999 4.069 -7.998 1.00 0.00 H new ATOM 0 HA3 GLY A 667 121.217 5.735 -7.501 1.00 0.00 H new ATOM 444 N LEU A 668 123.425 4.813 -6.628 1.00 0.00 N ATOM 445 CA LEU A 668 124.641 4.494 -5.888 1.00 0.00 C ATOM 446 C LEU A 668 125.212 5.739 -5.214 1.00 0.00 C ATOM 447 O LEU A 668 126.394 6.050 -5.359 1.00 0.00 O ATOM 448 CB LEU A 668 125.684 3.878 -6.823 1.00 0.00 C ATOM 449 CG LEU A 668 125.315 2.504 -7.390 1.00 0.00 C ATOM 450 CD1 LEU A 668 124.868 2.627 -8.839 1.00 0.00 C ATOM 451 CD2 LEU A 668 126.490 1.544 -7.274 1.00 0.00 C ATOM 0 H LEU A 668 123.565 5.440 -7.421 1.00 0.00 H new ATOM 0 HA LEU A 668 124.387 3.771 -5.113 1.00 0.00 H new ATOM 0 HB2 LEU A 668 125.855 4.563 -7.654 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.627 3.790 -6.283 1.00 0.00 H new ATOM 0 HG LEU A 668 124.486 2.104 -6.807 1.00 0.00 H new ATOM 0 HD11 LEU A 668 124.610 1.641 -9.225 1.00 0.00 H new ATOM 0 HD12 LEU A 668 123.996 3.279 -8.897 1.00 0.00 H new ATOM 0 HD13 LEU A 668 125.677 3.049 -9.435 1.00 0.00 H new ATOM 0 HD21 LEU A 668 126.208 0.573 -7.682 1.00 0.00 H new ATOM 0 HD22 LEU A 668 127.339 1.939 -7.831 1.00 0.00 H new ATOM 0 HD23 LEU A 668 126.765 1.431 -6.225 1.00 0.00 H new ATOM 463 N TYR A 669 124.363 6.447 -4.477 1.00 0.00 N ATOM 464 CA TYR A 669 124.780 7.657 -3.780 1.00 0.00 C ATOM 465 C TYR A 669 123.919 7.896 -2.540 1.00 0.00 C ATOM 466 O TYR A 669 123.116 8.829 -2.502 1.00 0.00 O ATOM 467 CB TYR A 669 124.698 8.865 -4.716 1.00 0.00 C ATOM 468 CG TYR A 669 125.280 8.609 -6.088 1.00 0.00 C ATOM 469 CD1 TYR A 669 126.655 8.618 -6.293 1.00 0.00 C ATOM 470 CD2 TYR A 669 124.457 8.358 -7.178 1.00 0.00 C ATOM 471 CE1 TYR A 669 127.191 8.384 -7.545 1.00 0.00 C ATOM 472 CE2 TYR A 669 124.986 8.123 -8.434 1.00 0.00 C ATOM 473 CZ TYR A 669 126.353 8.137 -8.611 1.00 0.00 C ATOM 474 OH TYR A 669 126.883 7.904 -9.859 1.00 0.00 O ATOM 0 H TYR A 669 123.381 6.203 -4.347 1.00 0.00 H new ATOM 0 HA TYR A 669 125.814 7.525 -3.461 1.00 0.00 H new ATOM 0 HB2 TYR A 669 123.654 9.161 -4.823 1.00 0.00 H new ATOM 0 HB3 TYR A 669 125.222 9.704 -4.259 1.00 0.00 H new ATOM 0 HD1 TYR A 669 127.315 8.811 -5.460 1.00 0.00 H new ATOM 0 HD2 TYR A 669 123.386 8.346 -7.043 1.00 0.00 H new ATOM 0 HE1 TYR A 669 128.262 8.395 -7.688 1.00 0.00 H new ATOM 0 HE2 TYR A 669 124.332 7.930 -9.271 1.00 0.00 H new ATOM 0 HH TYR A 669 126.157 7.746 -10.498 1.00 0.00 H new ATOM 484 N PRO A 670 124.076 7.051 -1.508 1.00 0.00 N ATOM 485 CA PRO A 670 123.308 7.172 -0.265 1.00 0.00 C ATOM 486 C PRO A 670 123.767 8.352 0.586 1.00 0.00 C ATOM 487 O PRO A 670 124.834 8.919 0.355 1.00 0.00 O ATOM 488 CB PRO A 670 123.591 5.853 0.453 1.00 0.00 C ATOM 489 CG PRO A 670 124.929 5.432 -0.046 1.00 0.00 C ATOM 490 CD PRO A 670 125.011 5.910 -1.471 1.00 0.00 C ATOM 0 HA PRO A 670 122.250 7.352 -0.453 1.00 0.00 H new ATOM 0 HB2 PRO A 670 123.595 5.984 1.535 1.00 0.00 H new ATOM 0 HB3 PRO A 670 122.830 5.107 0.225 1.00 0.00 H new ATOM 0 HG2 PRO A 670 125.725 5.868 0.558 1.00 0.00 H new ATOM 0 HG3 PRO A 670 125.043 4.349 0.009 1.00 0.00 H new ATOM 0 HD2 PRO A 670 126.024 6.213 -1.735 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.719 5.129 -2.173 1.00 0.00 H new ATOM 498 N ASP A 671 122.954 8.714 1.573 1.00 0.00 N ATOM 499 CA ASP A 671 123.275 9.825 2.461 1.00 0.00 C ATOM 500 C ASP A 671 123.389 9.351 3.906 1.00 0.00 C ATOM 501 O ASP A 671 123.171 8.177 4.204 1.00 0.00 O ATOM 502 CB ASP A 671 122.208 10.916 2.353 1.00 0.00 C ATOM 503 CG ASP A 671 122.566 11.974 1.327 1.00 0.00 C ATOM 504 OD1 ASP A 671 123.348 11.666 0.404 1.00 0.00 O1- ATOM 505 OD2 ASP A 671 122.063 13.111 1.446 1.00 0.00 O ATOM 0 H ASP A 671 122.067 8.254 1.778 1.00 0.00 H new ATOM 0 HA ASP A 671 124.237 10.236 2.155 1.00 0.00 H new ATOM 0 HB2 ASP A 671 121.254 10.462 2.085 1.00 0.00 H new ATOM 0 HB3 ASP A 671 122.075 11.388 3.326 1.00 0.00 H new ATOM 510 N GLU A 672 123.733 10.272 4.800 1.00 0.00 N ATOM 511 CA GLU A 672 123.877 9.948 6.214 1.00 0.00 C ATOM 512 C GLU A 672 122.567 9.417 6.789 1.00 0.00 C ATOM 513 O GLU A 672 122.564 8.484 7.593 1.00 0.00 O ATOM 514 CB GLU A 672 124.327 11.182 6.999 1.00 0.00 C ATOM 515 CG GLU A 672 125.833 11.390 6.997 1.00 0.00 C ATOM 516 CD GLU A 672 126.332 12.023 5.713 1.00 0.00 C ATOM 517 OE1 GLU A 672 125.965 13.187 5.444 1.00 0.00 O1- ATOM 518 OE2 GLU A 672 127.090 11.356 4.978 1.00 0.00 O ATOM 0 H GLU A 672 123.917 11.249 4.570 1.00 0.00 H new ATOM 0 HA GLU A 672 124.635 9.170 6.306 1.00 0.00 H new ATOM 0 HB2 GLU A 672 123.846 12.065 6.578 1.00 0.00 H new ATOM 0 HB3 GLU A 672 123.983 11.092 8.029 1.00 0.00 H new ATOM 0 HG2 GLU A 672 126.110 12.022 7.841 1.00 0.00 H new ATOM 0 HG3 GLU A 672 126.329 10.430 7.141 1.00 0.00 H new ATOM 525 N GLU A 673 121.457 10.016 6.371 1.00 0.00 N ATOM 526 CA GLU A 673 120.141 9.604 6.846 1.00 0.00 C ATOM 527 C GLU A 673 119.722 8.281 6.213 1.00 0.00 C ATOM 528 O GLU A 673 118.999 7.491 6.822 1.00 0.00 O ATOM 529 CB GLU A 673 119.102 10.682 6.532 1.00 0.00 C ATOM 530 CG GLU A 673 119.044 11.791 7.571 1.00 0.00 C ATOM 531 CD GLU A 673 117.694 12.480 7.613 1.00 0.00 C ATOM 532 OE1 GLU A 673 117.082 12.654 6.539 1.00 0.00 O ATOM 533 OE2 GLU A 673 117.248 12.845 8.722 1.00 0.00 O1- ATOM 0 H GLU A 673 121.442 10.788 5.705 1.00 0.00 H new ATOM 0 HA GLU A 673 120.200 9.467 7.926 1.00 0.00 H new ATOM 0 HB2 GLU A 673 119.326 11.118 5.559 1.00 0.00 H new ATOM 0 HB3 GLU A 673 118.119 10.216 6.454 1.00 0.00 H new ATOM 0 HG2 GLU A 673 119.266 11.375 8.554 1.00 0.00 H new ATOM 0 HG3 GLU A 673 119.817 12.528 7.354 1.00 0.00 H new ATOM 540 N ALA A 674 120.181 8.044 4.989 1.00 0.00 N ATOM 541 CA ALA A 674 119.854 6.816 4.274 1.00 0.00 C ATOM 542 C ALA A 674 120.477 5.601 4.953 1.00 0.00 C ATOM 543 O ALA A 674 119.841 4.556 5.084 1.00 0.00 O ATOM 544 CB ALA A 674 120.315 6.909 2.827 1.00 0.00 C ATOM 0 H ALA A 674 120.781 8.686 4.471 1.00 0.00 H new ATOM 0 HA ALA A 674 118.771 6.693 4.292 1.00 0.00 H new ATOM 0 HB1 ALA A 674 120.064 5.985 2.305 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.817 7.747 2.340 1.00 0.00 H new ATOM 0 HB3 ALA A 674 121.394 7.061 2.798 1.00 0.00 H new ATOM 550 N ILE A 675 121.727 5.746 5.381 1.00 0.00 N ATOM 551 CA ILE A 675 122.436 4.660 6.048 1.00 0.00 C ATOM 552 C ILE A 675 121.882 4.419 7.447 1.00 0.00 C ATOM 553 O ILE A 675 121.701 3.276 7.866 1.00 0.00 O ATOM 554 CB ILE A 675 123.947 4.950 6.146 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.506 5.331 4.773 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.685 3.745 6.707 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.881 5.959 4.834 1.00 0.00 C ATOM 0 H ILE A 675 122.269 6.604 5.278 1.00 0.00 H new ATOM 0 HA ILE A 675 122.285 3.766 5.443 1.00 0.00 H new ATOM 0 HB ILE A 675 124.096 5.790 6.825 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.550 4.440 4.147 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.819 6.026 4.290 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.750 3.967 6.769 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.303 3.515 7.702 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.531 2.887 6.053 1.00 0.00 H new ATOM 0 HD11 ILE A 675 126.214 6.203 3.825 1.00 0.00 H new ATOM 0 HD12 ILE A 675 125.839 6.869 5.433 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.581 5.258 5.288 1.00 0.00 H new ATOM 569 N GLN A 676 121.616 5.504 8.168 1.00 0.00 N ATOM 570 CA GLN A 676 121.082 5.410 9.521 1.00 0.00 C ATOM 571 C GLN A 676 119.742 4.682 9.528 1.00 0.00 C ATOM 572 O GLN A 676 119.455 3.895 10.430 1.00 0.00 O ATOM 573 CB GLN A 676 120.921 6.806 10.127 1.00 0.00 C ATOM 574 CG GLN A 676 122.209 7.373 10.701 1.00 0.00 C ATOM 575 CD GLN A 676 121.965 8.295 11.880 1.00 0.00 C ATOM 576 OE1 GLN A 676 121.982 7.866 13.033 1.00 0.00 O ATOM 577 NE2 GLN A 676 121.735 9.571 11.594 1.00 0.00 N ATOM 0 H GLN A 676 121.762 6.458 7.837 1.00 0.00 H new ATOM 0 HA GLN A 676 121.788 4.839 10.124 1.00 0.00 H new ATOM 0 HB2 GLN A 676 120.545 7.484 9.361 1.00 0.00 H new ATOM 0 HB3 GLN A 676 120.169 6.766 10.915 1.00 0.00 H new ATOM 0 HG2 GLN A 676 122.855 6.553 11.013 1.00 0.00 H new ATOM 0 HG3 GLN A 676 122.741 7.919 9.922 1.00 0.00 H new ATOM 0 HE21 GLN A 676 121.730 9.883 10.623 1.00 0.00 H new ATOM 0 HE22 GLN A 676 121.563 10.239 12.345 1.00 0.00 H new ATOM 586 N THR A 677 118.924 4.951 8.514 1.00 0.00 N ATOM 587 CA THR A 677 117.614 4.321 8.403 1.00 0.00 C ATOM 588 C THR A 677 117.734 2.887 7.904 1.00 0.00 C ATOM 589 O THR A 677 117.133 1.970 8.465 1.00 0.00 O ATOM 590 CB THR A 677 116.693 5.108 7.451 1.00 0.00 C ATOM 591 OG1 THR A 677 116.679 6.494 7.816 1.00 0.00 O ATOM 592 CG2 THR A 677 115.276 4.555 7.489 1.00 0.00 C ATOM 0 H THR A 677 119.146 5.600 7.759 1.00 0.00 H new ATOM 0 HA THR A 677 117.178 4.319 9.402 1.00 0.00 H new ATOM 0 HB THR A 677 117.081 5.003 6.438 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.535 6.905 7.575 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.644 5.126 6.809 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.285 3.509 7.183 1.00 0.00 H new ATOM 0 HG23 THR A 677 114.882 4.633 8.502 1.00 0.00 H new ATOM 600 N LEU A 678 118.515 2.697 6.845 1.00 0.00 N ATOM 601 CA LEU A 678 118.714 1.372 6.269 1.00 0.00 C ATOM 602 C LEU A 678 119.410 0.446 7.261 1.00 0.00 C ATOM 603 O LEU A 678 119.056 -0.726 7.385 1.00 0.00 O ATOM 604 CB LEU A 678 119.536 1.470 4.982 1.00 0.00 C ATOM 605 CG LEU A 678 118.807 2.099 3.794 1.00 0.00 C ATOM 606 CD1 LEU A 678 119.793 2.802 2.873 1.00 0.00 C ATOM 607 CD2 LEU A 678 118.023 1.044 3.030 1.00 0.00 C ATOM 0 H LEU A 678 119.020 3.444 6.368 1.00 0.00 H new ATOM 0 HA LEU A 678 117.735 0.954 6.035 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.435 2.052 5.187 1.00 0.00 H new ATOM 0 HB3 LEU A 678 119.862 0.469 4.700 1.00 0.00 H new ATOM 0 HG LEU A 678 118.105 2.840 4.176 1.00 0.00 H new ATOM 0 HD11 LEU A 678 119.256 3.243 2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 678 120.311 3.586 3.425 1.00 0.00 H new ATOM 0 HD13 LEU A 678 120.520 2.081 2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 678 117.511 1.510 2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 678 118.706 0.279 2.661 1.00 0.00 H new ATOM 0 HD23 LEU A 678 117.289 0.585 3.693 1.00 0.00 H new ATOM 619 N SER A 679 120.403 0.980 7.965 1.00 0.00 N ATOM 620 CA SER A 679 121.150 0.201 8.945 1.00 0.00 C ATOM 621 C SER A 679 120.237 -0.286 10.065 1.00 0.00 C ATOM 622 O SER A 679 120.386 -1.405 10.558 1.00 0.00 O ATOM 623 CB SER A 679 122.291 1.037 9.530 1.00 0.00 C ATOM 624 OG SER A 679 121.797 2.019 10.424 1.00 0.00 O ATOM 0 H SER A 679 120.709 1.949 7.875 1.00 0.00 H new ATOM 0 HA SER A 679 121.568 -0.668 8.437 1.00 0.00 H new ATOM 0 HB2 SER A 679 122.993 0.386 10.051 1.00 0.00 H new ATOM 0 HB3 SER A 679 122.843 1.520 8.723 1.00 0.00 H new ATOM 0 HG SER A 679 120.960 2.390 10.073 1.00 0.00 H new ATOM 630 N ALA A 680 119.292 0.559 10.464 1.00 0.00 N ATOM 631 CA ALA A 680 118.355 0.215 11.526 1.00 0.00 C ATOM 632 C ALA A 680 117.226 -0.666 11.000 1.00 0.00 C ATOM 633 O ALA A 680 116.700 -1.514 11.720 1.00 0.00 O ATOM 634 CB ALA A 680 117.791 1.476 12.162 1.00 0.00 C ATOM 0 H ALA A 680 119.155 1.488 10.067 1.00 0.00 H new ATOM 0 HA ALA A 680 118.897 -0.350 12.285 1.00 0.00 H new ATOM 0 HB1 ALA A 680 117.093 1.203 12.953 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.605 2.066 12.583 1.00 0.00 H new ATOM 0 HB3 ALA A 680 117.271 2.064 11.406 1.00 0.00 H new ATOM 640 N GLN A 681 116.859 -0.458 9.739 1.00 0.00 N ATOM 641 CA GLN A 681 115.792 -1.233 9.117 1.00 0.00 C ATOM 642 C GLN A 681 116.285 -2.622 8.727 1.00 0.00 C ATOM 643 O GLN A 681 115.668 -3.631 9.070 1.00 0.00 O ATOM 644 CB GLN A 681 115.257 -0.505 7.883 1.00 0.00 C ATOM 645 CG GLN A 681 113.766 -0.702 7.658 1.00 0.00 C ATOM 646 CD GLN A 681 113.346 -0.395 6.234 1.00 0.00 C ATOM 647 OE1 GLN A 681 113.128 0.762 5.874 1.00 0.00 O ATOM 648 NE2 GLN A 681 113.228 -1.434 5.415 1.00 0.00 N ATOM 0 H GLN A 681 117.285 0.240 9.129 1.00 0.00 H new ATOM 0 HA GLN A 681 114.987 -1.343 9.843 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.463 0.561 7.983 1.00 0.00 H new ATOM 0 HB3 GLN A 681 115.798 -0.853 7.003 1.00 0.00 H new ATOM 0 HG2 GLN A 681 113.499 -1.731 7.898 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.211 -0.061 8.343 1.00 0.00 H new ATOM 0 HE21 GLN A 681 113.419 -2.376 5.756 1.00 0.00 H new ATOM 0 HE22 GLN A 681 112.947 -1.290 4.445 1.00 0.00 H new ATOM 657 N LEU A 682 117.403 -2.668 8.008 1.00 0.00 N ATOM 658 CA LEU A 682 117.981 -3.934 7.571 1.00 0.00 C ATOM 659 C LEU A 682 118.672 -4.656 8.728 1.00 0.00 C ATOM 660 O LEU A 682 119.008 -5.835 8.619 1.00 0.00 O ATOM 661 CB LEU A 682 118.978 -3.698 6.436 1.00 0.00 C ATOM 662 CG LEU A 682 118.355 -3.552 5.046 1.00 0.00 C ATOM 663 CD1 LEU A 682 118.133 -2.085 4.713 1.00 0.00 C ATOM 664 CD2 LEU A 682 119.234 -4.213 3.995 1.00 0.00 C ATOM 0 H LEU A 682 117.926 -1.843 7.716 1.00 0.00 H new ATOM 0 HA LEU A 682 117.169 -4.565 7.211 1.00 0.00 H new ATOM 0 HB2 LEU A 682 119.550 -2.797 6.657 1.00 0.00 H new ATOM 0 HB3 LEU A 682 119.685 -4.528 6.415 1.00 0.00 H new ATOM 0 HG LEU A 682 117.387 -4.054 5.048 1.00 0.00 H new ATOM 0 HD11 LEU A 682 117.689 -2.000 3.721 1.00 0.00 H new ATOM 0 HD12 LEU A 682 117.462 -1.642 5.449 1.00 0.00 H new ATOM 0 HD13 LEU A 682 119.088 -1.560 4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 682 118.775 -4.099 3.013 1.00 0.00 H new ATOM 0 HD22 LEU A 682 120.217 -3.741 3.993 1.00 0.00 H new ATOM 0 HD23 LEU A 682 119.341 -5.273 4.225 1.00 0.00 H new ATOM 676 N ASP A 683 118.885 -3.943 9.833 1.00 0.00 N ATOM 677 CA ASP A 683 119.537 -4.522 11.003 1.00 0.00 C ATOM 678 C ASP A 683 120.999 -4.845 10.706 1.00 0.00 C ATOM 679 O ASP A 683 121.527 -5.859 11.163 1.00 0.00 O ATOM 680 CB ASP A 683 118.804 -5.788 11.455 1.00 0.00 C ATOM 681 CG ASP A 683 119.265 -6.267 12.818 1.00 0.00 C ATOM 682 OD1 ASP A 683 119.122 -5.503 13.796 1.00 0.00 O1- ATOM 683 OD2 ASP A 683 119.769 -7.406 12.907 1.00 0.00 O ATOM 0 H ASP A 683 118.616 -2.965 9.941 1.00 0.00 H new ATOM 0 HA ASP A 683 119.500 -3.787 11.807 1.00 0.00 H new ATOM 0 HB2 ASP A 683 117.732 -5.593 11.485 1.00 0.00 H new ATOM 0 HB3 ASP A 683 118.964 -6.579 10.722 1.00 0.00 H new ATOM 688 N LEU A 684 121.647 -3.974 9.939 1.00 0.00 N ATOM 689 CA LEU A 684 123.047 -4.163 9.580 1.00 0.00 C ATOM 690 C LEU A 684 123.873 -2.933 9.950 1.00 0.00 C ATOM 691 O LEU A 684 123.370 -1.810 9.928 1.00 0.00 O ATOM 692 CB LEU A 684 123.176 -4.447 8.082 1.00 0.00 C ATOM 693 CG LEU A 684 123.100 -5.926 7.694 1.00 0.00 C ATOM 694 CD1 LEU A 684 122.672 -6.074 6.242 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.439 -6.607 7.929 1.00 0.00 C ATOM 0 H LEU A 684 121.224 -3.130 9.554 1.00 0.00 H new ATOM 0 HA LEU A 684 123.429 -5.017 10.139 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.388 -3.908 7.556 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.126 -4.044 7.732 1.00 0.00 H new ATOM 0 HG LEU A 684 122.353 -6.410 8.323 1.00 0.00 H new ATOM 0 HD11 LEU A 684 122.623 -7.132 5.983 1.00 0.00 H new ATOM 0 HD12 LEU A 684 121.690 -5.621 6.104 1.00 0.00 H new ATOM 0 HD13 LEU A 684 123.395 -5.576 5.597 1.00 0.00 H new ATOM 0 HD21 LEU A 684 124.367 -7.658 7.648 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.205 -6.121 7.325 1.00 0.00 H new ATOM 0 HD23 LEU A 684 124.706 -6.531 8.983 1.00 0.00 H new ATOM 707 N PRO A 685 125.157 -3.129 10.295 1.00 0.00 N ATOM 708 CA PRO A 685 126.051 -2.029 10.671 1.00 0.00 C ATOM 709 C PRO A 685 126.061 -0.909 9.635 1.00 0.00 C ATOM 710 O PRO A 685 125.361 -0.980 8.625 1.00 0.00 O ATOM 711 CB PRO A 685 127.426 -2.696 10.749 1.00 0.00 C ATOM 712 CG PRO A 685 127.136 -4.127 11.041 1.00 0.00 C ATOM 713 CD PRO A 685 125.838 -4.437 10.348 1.00 0.00 C ATOM 0 HA PRO A 685 125.740 -1.554 11.601 1.00 0.00 H new ATOM 0 HB2 PRO A 685 127.973 -2.586 9.813 1.00 0.00 H new ATOM 0 HB3 PRO A 685 128.039 -2.249 11.531 1.00 0.00 H new ATOM 0 HG2 PRO A 685 127.937 -4.770 10.675 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.056 -4.298 12.115 1.00 0.00 H new ATOM 0 HD2 PRO A 685 126.003 -4.845 9.351 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.253 -5.172 10.901 1.00 0.00 H new ATOM 721 N LYS A 686 126.859 0.121 9.893 1.00 0.00 N ATOM 722 CA LYS A 686 126.960 1.257 8.982 1.00 0.00 C ATOM 723 C LYS A 686 128.011 0.998 7.908 1.00 0.00 C ATOM 724 O LYS A 686 127.802 1.305 6.734 1.00 0.00 O ATOM 725 CB LYS A 686 127.309 2.529 9.758 1.00 0.00 C ATOM 726 CG LYS A 686 126.091 3.337 10.181 1.00 0.00 C ATOM 727 CD LYS A 686 126.256 3.901 11.584 1.00 0.00 C ATOM 728 CE LYS A 686 125.870 5.371 11.644 1.00 0.00 C ATOM 729 NZ LYS A 686 125.352 5.758 12.985 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.445 0.194 10.725 1.00 0.00 H new ATOM 0 HA LYS A 686 125.994 1.390 8.496 1.00 0.00 H new ATOM 0 HB2 LYS A 686 127.881 2.258 10.645 1.00 0.00 H new ATOM 0 HB3 LYS A 686 127.954 3.155 9.142 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.932 4.153 9.476 1.00 0.00 H new ATOM 0 HG3 LYS A 686 125.203 2.706 10.144 1.00 0.00 H new ATOM 0 HD2 LYS A 686 125.639 3.333 12.280 1.00 0.00 H new ATOM 0 HD3 LYS A 686 127.291 3.782 11.905 1.00 0.00 H new ATOM 0 HE2 LYS A 686 126.738 5.984 11.400 1.00 0.00 H new ATOM 0 HE3 LYS A 686 125.111 5.578 10.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 125.101 6.767 12.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 124.509 5.192 13.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 126.084 5.586 13.703 1.00 0.00 H new ATOM 743 N TYR A 687 129.142 0.433 8.317 1.00 0.00 N ATOM 744 CA TYR A 687 130.226 0.132 7.389 1.00 0.00 C ATOM 745 C TYR A 687 129.764 -0.835 6.305 1.00 0.00 C ATOM 746 O TYR A 687 130.225 -0.773 5.165 1.00 0.00 O ATOM 747 CB TYR A 687 131.420 -0.458 8.142 1.00 0.00 C ATOM 748 CG TYR A 687 131.131 -1.798 8.783 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.097 -2.959 8.022 1.00 0.00 C ATOM 750 CD2 TYR A 687 130.891 -1.899 10.148 1.00 0.00 C ATOM 751 CE1 TYR A 687 130.833 -4.186 8.603 1.00 0.00 C ATOM 752 CE2 TYR A 687 130.628 -3.121 10.736 1.00 0.00 C ATOM 753 CZ TYR A 687 130.599 -4.261 9.960 1.00 0.00 C ATOM 754 OH TYR A 687 130.337 -5.480 10.542 1.00 0.00 O ATOM 0 H TYR A 687 129.332 0.174 9.285 1.00 0.00 H new ATOM 0 HA TYR A 687 130.530 1.063 6.911 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.256 -0.568 7.451 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.735 0.244 8.914 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.280 -2.903 6.959 1.00 0.00 H new ATOM 0 HD2 TYR A 687 130.910 -1.008 10.759 1.00 0.00 H new ATOM 0 HE1 TYR A 687 130.810 -5.080 7.998 1.00 0.00 H new ATOM 0 HE2 TYR A 687 130.446 -3.184 11.799 1.00 0.00 H new ATOM 0 HH TYR A 687 130.196 -5.359 11.504 1.00 0.00 H new ATOM 764 N THR A 688 128.850 -1.729 6.668 1.00 0.00 N ATOM 765 CA THR A 688 128.324 -2.710 5.727 1.00 0.00 C ATOM 766 C THR A 688 127.644 -2.028 4.544 1.00 0.00 C ATOM 767 O THR A 688 127.656 -2.544 3.427 1.00 0.00 O ATOM 768 CB THR A 688 127.317 -3.657 6.405 1.00 0.00 C ATOM 769 OG1 THR A 688 127.607 -3.760 7.804 1.00 0.00 O ATOM 770 CG2 THR A 688 127.361 -5.039 5.770 1.00 0.00 C ATOM 0 H THR A 688 128.458 -1.794 7.608 1.00 0.00 H new ATOM 0 HA THR A 688 129.174 -3.291 5.370 1.00 0.00 H new ATOM 0 HB THR A 688 126.317 -3.245 6.271 1.00 0.00 H new ATOM 0 HG1 THR A 688 128.571 -3.883 7.930 1.00 0.00 H new ATOM 0 HG21 THR A 688 126.641 -5.690 6.266 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.112 -4.961 4.712 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.362 -5.457 5.877 1.00 0.00 H new ATOM 778 N ILE A 689 127.050 -0.867 4.799 1.00 0.00 N ATOM 779 CA ILE A 689 126.364 -0.115 3.756 1.00 0.00 C ATOM 780 C ILE A 689 127.357 0.630 2.871 1.00 0.00 C ATOM 781 O ILE A 689 127.203 0.676 1.650 1.00 0.00 O ATOM 782 CB ILE A 689 125.368 0.898 4.353 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.501 0.227 5.420 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.501 1.496 3.255 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.628 -0.885 4.879 1.00 0.00 C ATOM 0 H ILE A 689 127.030 -0.427 5.719 1.00 0.00 H new ATOM 0 HA ILE A 689 125.816 -0.840 3.154 1.00 0.00 H new ATOM 0 HB ILE A 689 125.930 1.704 4.825 1.00 0.00 H new ATOM 0 HG12 ILE A 689 125.147 -0.176 6.200 1.00 0.00 H new ATOM 0 HG13 ILE A 689 123.867 0.980 5.888 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.802 2.210 3.691 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.134 2.006 2.529 1.00 0.00 H new ATOM 0 HG23 ILE A 689 123.945 0.702 2.757 1.00 0.00 H new ATOM 0 HD11 ILE A 689 123.041 -1.315 5.691 1.00 0.00 H new ATOM 0 HD12 ILE A 689 122.957 -0.484 4.119 1.00 0.00 H new ATOM 0 HD13 ILE A 689 124.256 -1.658 4.437 1.00 0.00 H new ATOM 797 N ILE A 690 128.377 1.210 3.494 1.00 0.00 N ATOM 798 CA ILE A 690 129.395 1.953 2.761 1.00 0.00 C ATOM 799 C ILE A 690 130.185 1.033 1.835 1.00 0.00 C ATOM 800 O ILE A 690 130.497 1.399 0.702 1.00 0.00 O ATOM 801 CB ILE A 690 130.372 2.666 3.718 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.600 3.490 4.751 1.00 0.00 C ATOM 803 CG2 ILE A 690 131.331 3.552 2.934 1.00 0.00 C ATOM 804 CD1 ILE A 690 130.492 4.228 5.725 1.00 0.00 C ATOM 0 H ILE A 690 128.521 1.180 4.503 1.00 0.00 H new ATOM 0 HA ILE A 690 128.873 2.702 2.166 1.00 0.00 H new ATOM 0 HB ILE A 690 130.955 1.911 4.246 1.00 0.00 H new ATOM 0 HG12 ILE A 690 128.969 4.211 4.231 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.936 2.829 5.308 1.00 0.00 H new ATOM 0 HG21 ILE A 690 132.014 4.048 3.623 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.902 2.941 2.235 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.765 4.302 2.382 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.877 4.790 6.427 1.00 0.00 H new ATOM 0 HD12 ILE A 690 131.105 3.511 6.272 1.00 0.00 H new ATOM 0 HD13 ILE A 690 131.138 4.915 5.178 1.00 0.00 H new ATOM 816 N LYS A 691 130.505 -0.160 2.324 1.00 0.00 N ATOM 817 CA LYS A 691 131.258 -1.130 1.540 1.00 0.00 C ATOM 818 C LYS A 691 130.413 -1.685 0.397 1.00 0.00 C ATOM 819 O LYS A 691 130.910 -1.899 -0.708 1.00 0.00 O ATOM 820 CB LYS A 691 131.741 -2.275 2.434 1.00 0.00 C ATOM 821 CG LYS A 691 133.113 -2.034 3.041 1.00 0.00 C ATOM 822 CD LYS A 691 133.791 -3.341 3.421 1.00 0.00 C ATOM 823 CE LYS A 691 135.263 -3.134 3.733 1.00 0.00 C ATOM 824 NZ LYS A 691 136.057 -4.375 3.514 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.254 -0.478 3.260 1.00 0.00 H new ATOM 0 HA LYS A 691 132.122 -0.620 1.113 1.00 0.00 H new ATOM 0 HB2 LYS A 691 131.019 -2.428 3.237 1.00 0.00 H new ATOM 0 HB3 LYS A 691 131.768 -3.195 1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 691 133.737 -1.493 2.330 1.00 0.00 H new ATOM 0 HG3 LYS A 691 133.016 -1.403 3.924 1.00 0.00 H new ATOM 0 HD2 LYS A 691 133.291 -3.773 4.288 1.00 0.00 H new ATOM 0 HD3 LYS A 691 133.688 -4.056 2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 691 135.658 -2.335 3.106 1.00 0.00 H new ATOM 0 HE3 LYS A 691 135.373 -2.811 4.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 137.056 -4.192 3.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 135.697 -5.131 4.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 135.973 -4.670 2.520 1.00 0.00 H new ATOM 838 N PHE A 692 129.133 -1.914 0.672 1.00 0.00 N ATOM 839 CA PHE A 692 128.218 -2.445 -0.333 1.00 0.00 C ATOM 840 C PHE A 692 128.099 -1.496 -1.521 1.00 0.00 C ATOM 841 O PHE A 692 128.386 -1.870 -2.658 1.00 0.00 O ATOM 842 CB PHE A 692 126.837 -2.685 0.282 1.00 0.00 C ATOM 843 CG PHE A 692 125.913 -3.469 -0.605 1.00 0.00 C ATOM 844 CD1 PHE A 692 126.070 -4.838 -0.753 1.00 0.00 C ATOM 845 CD2 PHE A 692 124.887 -2.838 -1.289 1.00 0.00 C ATOM 846 CE1 PHE A 692 125.220 -5.562 -1.568 1.00 0.00 C ATOM 847 CE2 PHE A 692 124.035 -3.557 -2.106 1.00 0.00 C ATOM 848 CZ PHE A 692 124.202 -4.922 -2.245 1.00 0.00 C ATOM 0 H PHE A 692 128.706 -1.740 1.582 1.00 0.00 H new ATOM 0 HA PHE A 692 128.622 -3.393 -0.689 1.00 0.00 H new ATOM 0 HB2 PHE A 692 126.956 -3.215 1.227 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.378 -1.723 0.511 1.00 0.00 H new ATOM 0 HD1 PHE A 692 126.865 -5.345 -0.226 1.00 0.00 H new ATOM 0 HD2 PHE A 692 124.751 -1.772 -1.183 1.00 0.00 H new ATOM 0 HE1 PHE A 692 125.353 -6.628 -1.675 1.00 0.00 H new ATOM 0 HE2 PHE A 692 123.240 -3.053 -2.635 1.00 0.00 H new ATOM 0 HZ PHE A 692 123.537 -5.486 -2.882 1.00 0.00 H new ATOM 858 N PHE A 693 127.675 -0.266 -1.249 1.00 0.00 N ATOM 859 CA PHE A 693 127.515 0.736 -2.298 1.00 0.00 C ATOM 860 C PHE A 693 128.857 1.078 -2.938 1.00 0.00 C ATOM 861 O PHE A 693 128.958 1.213 -4.158 1.00 0.00 O ATOM 862 CB PHE A 693 126.872 2.001 -1.727 1.00 0.00 C ATOM 863 CG PHE A 693 125.380 1.905 -1.586 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.814 1.273 -0.490 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.543 2.444 -2.549 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.442 1.182 -0.358 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.170 2.356 -2.423 1.00 0.00 C ATOM 868 CZ PHE A 693 122.619 1.725 -1.325 1.00 0.00 C ATOM 0 H PHE A 693 127.436 0.061 -0.313 1.00 0.00 H new ATOM 0 HA PHE A 693 126.865 0.319 -3.067 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.308 2.211 -0.750 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.114 2.845 -2.373 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.453 0.847 0.269 1.00 0.00 H new ATOM 0 HD2 PHE A 693 124.969 2.939 -3.409 1.00 0.00 H new ATOM 0 HE1 PHE A 693 123.013 0.687 0.501 1.00 0.00 H new ATOM 0 HE2 PHE A 693 122.529 2.780 -3.182 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.546 1.656 -1.223 1.00 0.00 H new ATOM 878 N GLN A 694 129.886 1.219 -2.108 1.00 0.00 N ATOM 879 CA GLN A 694 131.222 1.546 -2.595 1.00 0.00 C ATOM 880 C GLN A 694 131.723 0.486 -3.571 1.00 0.00 C ATOM 881 O GLN A 694 132.290 0.808 -4.615 1.00 0.00 O ATOM 882 CB GLN A 694 132.196 1.680 -1.424 1.00 0.00 C ATOM 883 CG GLN A 694 133.608 2.050 -1.845 1.00 0.00 C ATOM 884 CD GLN A 694 134.241 3.074 -0.923 1.00 0.00 C ATOM 885 OE1 GLN A 694 134.945 2.724 0.023 1.00 0.00 O ATOM 886 NE2 GLN A 694 133.991 4.350 -1.198 1.00 0.00 N ATOM 0 H GLN A 694 129.820 1.112 -1.096 1.00 0.00 H new ATOM 0 HA GLN A 694 131.165 2.499 -3.122 1.00 0.00 H new ATOM 0 HB2 GLN A 694 131.821 2.437 -0.736 1.00 0.00 H new ATOM 0 HB3 GLN A 694 132.224 0.738 -0.877 1.00 0.00 H new ATOM 0 HG2 GLN A 694 134.225 1.152 -1.863 1.00 0.00 H new ATOM 0 HG3 GLN A 694 133.589 2.444 -2.861 1.00 0.00 H new ATOM 0 HE21 GLN A 694 133.401 4.594 -1.993 1.00 0.00 H new ATOM 0 HE22 GLN A 694 134.389 5.085 -0.614 1.00 0.00 H new ATOM 895 N ASN A 695 131.511 -0.779 -3.224 1.00 0.00 N ATOM 896 CA ASN A 695 131.942 -1.887 -4.069 1.00 0.00 C ATOM 897 C ASN A 695 131.194 -1.882 -5.398 1.00 0.00 C ATOM 898 O ASN A 695 131.802 -1.970 -6.465 1.00 0.00 O ATOM 899 CB ASN A 695 131.721 -3.219 -3.351 1.00 0.00 C ATOM 900 CG ASN A 695 132.941 -3.663 -2.568 1.00 0.00 C ATOM 901 OD1 ASN A 695 133.443 -4.771 -2.756 1.00 0.00 O ATOM 902 ND2 ASN A 695 133.424 -2.798 -1.684 1.00 0.00 N ATOM 0 H ASN A 695 131.043 -1.063 -2.363 1.00 0.00 H new ATOM 0 HA ASN A 695 133.006 -1.763 -4.272 1.00 0.00 H new ATOM 0 HB2 ASN A 695 130.872 -3.127 -2.674 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.464 -3.985 -4.083 1.00 0.00 H new ATOM 0 HD21 ASN A 695 134.244 -3.041 -1.128 1.00 0.00 H new ATOM 0 HD22 ASN A 695 132.976 -1.890 -1.561 1.00 0.00 H new ATOM 909 N GLN A 696 129.871 -1.779 -5.327 1.00 0.00 N ATOM 910 CA GLN A 696 129.039 -1.765 -6.525 1.00 0.00 C ATOM 911 C GLN A 696 129.374 -0.569 -7.411 1.00 0.00 C ATOM 912 O GLN A 696 129.229 -0.629 -8.633 1.00 0.00 O ATOM 913 CB GLN A 696 127.558 -1.730 -6.142 1.00 0.00 C ATOM 914 CG GLN A 696 127.142 -2.866 -5.222 1.00 0.00 C ATOM 915 CD GLN A 696 126.519 -4.026 -5.971 1.00 0.00 C ATOM 916 OE1 GLN A 696 126.793 -4.236 -7.153 1.00 0.00 O ATOM 917 NE2 GLN A 696 125.674 -4.788 -5.287 1.00 0.00 N ATOM 0 H GLN A 696 129.352 -1.704 -4.452 1.00 0.00 H new ATOM 0 HA GLN A 696 129.243 -2.677 -7.086 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.339 -0.780 -5.655 1.00 0.00 H new ATOM 0 HB3 GLN A 696 126.955 -1.769 -7.049 1.00 0.00 H new ATOM 0 HG2 GLN A 696 128.014 -3.220 -4.672 1.00 0.00 H new ATOM 0 HG3 GLN A 696 126.431 -2.490 -4.486 1.00 0.00 H new ATOM 0 HE21 GLN A 696 125.475 -4.578 -4.309 1.00 0.00 H new ATOM 0 HE22 GLN A 696 125.224 -5.583 -5.740 1.00 0.00 H new ATOM 926 N ARG A 697 129.820 0.518 -6.789 1.00 0.00 N ATOM 927 CA ARG A 697 130.174 1.728 -7.524 1.00 0.00 C ATOM 928 C ARG A 697 131.270 1.446 -8.548 1.00 0.00 C ATOM 929 O ARG A 697 131.329 2.085 -9.599 1.00 0.00 O ATOM 930 CB ARG A 697 130.633 2.820 -6.555 1.00 0.00 C ATOM 931 CG ARG A 697 129.511 3.739 -6.098 1.00 0.00 C ATOM 932 CD ARG A 697 129.441 4.997 -6.947 1.00 0.00 C ATOM 933 NE ARG A 697 130.090 6.133 -6.297 1.00 0.00 N ATOM 934 CZ ARG A 697 130.482 7.230 -6.940 1.00 0.00 C ATOM 935 NH1 ARG A 697 130.294 7.344 -8.249 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 131.066 8.217 -6.271 1.00 0.00 N ATOM 0 H ARG A 697 129.945 0.586 -5.779 1.00 0.00 H new ATOM 0 HA ARG A 697 129.287 2.071 -8.057 1.00 0.00 H new ATOM 0 HB2 ARG A 697 131.086 2.352 -5.681 1.00 0.00 H new ATOM 0 HB3 ARG A 697 131.408 3.418 -7.035 1.00 0.00 H new ATOM 0 HG2 ARG A 697 128.560 3.209 -6.152 1.00 0.00 H new ATOM 0 HG3 ARG A 697 129.665 4.012 -5.054 1.00 0.00 H new ATOM 0 HD2 ARG A 697 129.916 4.811 -7.910 1.00 0.00 H new ATOM 0 HD3 ARG A 697 128.398 5.241 -7.147 1.00 0.00 H new ATOM 0 HE ARG A 697 130.252 6.082 -5.291 1.00 0.00 H new ATOM 0 HH11 ARG A 697 129.847 6.588 -8.768 1.00 0.00 H new ATOM 0 HH12 ARG A 697 130.597 8.187 -8.736 1.00 0.00 H new ATOM 0 HH21 ARG A 697 131.214 8.134 -5.265 1.00 0.00 H new ATOM 0 HH22 ARG A 697 131.367 9.058 -6.763 1.00 0.00 H new