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 660 GLN : amide:sc= -0.775 K(o=-1.1,f=-4.1!) USER MOD Set 1.2: A 696 GLN : amide:sc= -0.302 K(o=-1.1,f=-1.9!) USER MOD Single : A 652 SER OG : rot 180:sc= 0.0857 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= -0.259 X(o=-0.26,f=-0.13) USER MOD Single : A 677 THR OG1 : rot 94:sc= 1.14 USER MOD Single : A 679 SER OG : rot 47:sc= 0.745 USER MOD Single : A 681 GLN : amide:sc= -0.0265 X(o=-0.026,f=0) USER MOD Single : A 686 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 687 TYR OH : rot 165:sc= -0.501 USER MOD Single : A 688 THR OG1 : rot -47:sc= 0.953 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=-0.2) USER MOD Single : A 695 ASN :FLIP amide:sc= 0.68 F(o=0,f=0.68) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 125.641 -11.306 4.422 1.00 0.00 N ATOM 191 CA ILE A 651 124.347 -10.637 4.368 1.00 0.00 C ATOM 192 C ILE A 651 123.251 -11.596 3.915 1.00 0.00 C ATOM 193 O ILE A 651 123.380 -12.261 2.887 1.00 0.00 O ATOM 194 CB ILE A 651 124.378 -9.427 3.415 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.591 -8.545 3.717 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.090 -8.628 3.532 1.00 0.00 C ATOM 197 CD1 ILE A 651 125.906 -7.554 2.617 1.00 0.00 C ATOM 0 HA ILE A 651 124.130 -10.290 5.378 1.00 0.00 H new ATOM 0 HB ILE A 651 124.463 -9.790 2.391 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.413 -8.001 4.645 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.461 -9.181 3.882 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.127 -7.776 2.853 1.00 0.00 H new ATOM 0 HG22 ILE A 651 122.243 -9.263 3.272 1.00 0.00 H new ATOM 0 HG23 ILE A 651 122.975 -8.271 4.555 1.00 0.00 H new ATOM 0 HD11 ILE A 651 126.777 -6.962 2.899 1.00 0.00 H new ATOM 0 HD12 ILE A 651 126.116 -8.091 1.692 1.00 0.00 H new ATOM 0 HD13 ILE A 651 125.052 -6.893 2.467 1.00 0.00 H new ATOM 209 N SER A 652 122.174 -11.664 4.691 1.00 0.00 N ATOM 210 CA SER A 652 121.055 -12.544 4.369 1.00 0.00 C ATOM 211 C SER A 652 120.430 -12.162 3.032 1.00 0.00 C ATOM 212 O SER A 652 120.616 -11.048 2.544 1.00 0.00 O ATOM 213 CB SER A 652 119.999 -12.486 5.475 1.00 0.00 C ATOM 214 OG SER A 652 120.572 -12.085 6.707 1.00 0.00 O ATOM 0 H SER A 652 122.052 -11.121 5.546 1.00 0.00 H new ATOM 0 HA SER A 652 121.436 -13.562 4.293 1.00 0.00 H new ATOM 0 HB2 SER A 652 119.211 -11.788 5.193 1.00 0.00 H new ATOM 0 HB3 SER A 652 119.533 -13.465 5.589 1.00 0.00 H new ATOM 0 HG SER A 652 119.876 -12.054 7.397 1.00 0.00 H new ATOM 220 N VAL A 653 119.688 -13.095 2.444 1.00 0.00 N ATOM 221 CA VAL A 653 119.035 -12.858 1.163 1.00 0.00 C ATOM 222 C VAL A 653 118.076 -11.674 1.244 1.00 0.00 C ATOM 223 O VAL A 653 118.038 -10.831 0.347 1.00 0.00 O ATOM 224 CB VAL A 653 118.256 -14.100 0.689 1.00 0.00 C ATOM 225 CG1 VAL A 653 117.751 -13.906 -0.732 1.00 0.00 C ATOM 226 CG2 VAL A 653 119.126 -15.343 0.788 1.00 0.00 C ATOM 0 H VAL A 653 119.524 -14.023 2.835 1.00 0.00 H new ATOM 0 HA VAL A 653 119.824 -12.636 0.445 1.00 0.00 H new ATOM 0 HB VAL A 653 117.392 -14.235 1.340 1.00 0.00 H new ATOM 0 HG11 VAL A 653 117.204 -14.794 -1.048 1.00 0.00 H new ATOM 0 HG12 VAL A 653 117.090 -13.040 -0.768 1.00 0.00 H new ATOM 0 HG13 VAL A 653 118.597 -13.744 -1.400 1.00 0.00 H new ATOM 0 HG21 VAL A 653 118.560 -16.211 0.449 1.00 0.00 H new ATOM 0 HG22 VAL A 653 120.010 -15.219 0.162 1.00 0.00 H new ATOM 0 HG23 VAL A 653 119.432 -15.491 1.824 1.00 0.00 H new ATOM 236 N GLU A 654 117.305 -11.615 2.324 1.00 0.00 N ATOM 237 CA GLU A 654 116.347 -10.533 2.521 1.00 0.00 C ATOM 238 C GLU A 654 117.053 -9.183 2.559 1.00 0.00 C ATOM 239 O GLU A 654 116.539 -8.188 2.048 1.00 0.00 O ATOM 240 CB GLU A 654 115.564 -10.751 3.817 1.00 0.00 C ATOM 241 CG GLU A 654 114.369 -11.677 3.657 1.00 0.00 C ATOM 242 CD GLU A 654 114.150 -12.561 4.870 1.00 0.00 C ATOM 243 OE1 GLU A 654 115.139 -12.863 5.571 1.00 0.00 O1- ATOM 244 OE2 GLU A 654 112.990 -12.952 5.118 1.00 0.00 O ATOM 0 H GLU A 654 117.324 -12.303 3.076 1.00 0.00 H new ATOM 0 HA GLU A 654 115.653 -10.535 1.680 1.00 0.00 H new ATOM 0 HB2 GLU A 654 116.234 -11.163 4.572 1.00 0.00 H new ATOM 0 HB3 GLU A 654 115.219 -9.787 4.190 1.00 0.00 H new ATOM 0 HG2 GLU A 654 113.474 -11.081 3.480 1.00 0.00 H new ATOM 0 HG3 GLU A 654 114.515 -12.303 2.777 1.00 0.00 H new ATOM 251 N ALA A 655 118.234 -9.154 3.166 1.00 0.00 N ATOM 252 CA ALA A 655 119.010 -7.923 3.270 1.00 0.00 C ATOM 253 C ALA A 655 119.585 -7.524 1.914 1.00 0.00 C ATOM 254 O ALA A 655 119.723 -6.339 1.613 1.00 0.00 O ATOM 255 CB ALA A 655 120.127 -8.087 4.291 1.00 0.00 C ATOM 0 H ALA A 655 118.675 -9.968 3.594 1.00 0.00 H new ATOM 0 HA ALA A 655 118.343 -7.128 3.603 1.00 0.00 H new ATOM 0 HB1 ALA A 655 120.698 -7.161 4.358 1.00 0.00 H new ATOM 0 HB2 ALA A 655 119.698 -8.320 5.265 1.00 0.00 H new ATOM 0 HB3 ALA A 655 120.787 -8.898 3.982 1.00 0.00 H new ATOM 261 N LEU A 656 119.916 -8.522 1.102 1.00 0.00 N ATOM 262 CA LEU A 656 120.474 -8.277 -0.222 1.00 0.00 C ATOM 263 C LEU A 656 119.393 -7.810 -1.191 1.00 0.00 C ATOM 264 O LEU A 656 119.661 -7.033 -2.108 1.00 0.00 O ATOM 265 CB LEU A 656 121.143 -9.544 -0.758 1.00 0.00 C ATOM 266 CG LEU A 656 121.812 -9.394 -2.127 1.00 0.00 C ATOM 267 CD1 LEU A 656 123.257 -8.945 -1.969 1.00 0.00 C ATOM 268 CD2 LEU A 656 121.740 -10.702 -2.900 1.00 0.00 C ATOM 0 H LEU A 656 119.807 -9.508 1.338 1.00 0.00 H new ATOM 0 HA LEU A 656 121.222 -7.489 -0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.893 -9.873 -0.038 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.394 -10.333 -0.821 1.00 0.00 H new ATOM 0 HG LEU A 656 121.276 -8.631 -2.691 1.00 0.00 H new ATOM 0 HD11 LEU A 656 123.716 -8.844 -2.952 1.00 0.00 H new ATOM 0 HD12 LEU A 656 123.285 -7.984 -1.455 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.806 -9.685 -1.387 1.00 0.00 H new ATOM 0 HD21 LEU A 656 122.220 -10.578 -3.871 1.00 0.00 H new ATOM 0 HD22 LEU A 656 122.252 -11.484 -2.340 1.00 0.00 H new ATOM 0 HD23 LEU A 656 120.697 -10.982 -3.044 1.00 0.00 H new ATOM 280 N GLY A 657 118.171 -8.290 -0.981 1.00 0.00 N ATOM 281 CA GLY A 657 117.067 -7.912 -1.844 1.00 0.00 C ATOM 282 C GLY A 657 116.694 -6.450 -1.701 1.00 0.00 C ATOM 283 O GLY A 657 116.344 -5.793 -2.683 1.00 0.00 O ATOM 0 H GLY A 657 117.926 -8.934 -0.229 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.334 -8.116 -2.881 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.200 -8.530 -1.611 1.00 0.00 H new ATOM 287 N ILE A 658 116.767 -5.937 -0.476 1.00 0.00 N ATOM 288 CA ILE A 658 116.432 -4.544 -0.210 1.00 0.00 C ATOM 289 C ILE A 658 117.524 -3.609 -0.718 1.00 0.00 C ATOM 290 O ILE A 658 117.242 -2.512 -1.200 1.00 0.00 O ATOM 291 CB ILE A 658 116.218 -4.295 1.296 1.00 0.00 C ATOM 292 CG1 ILE A 658 115.244 -5.323 1.873 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.708 -2.882 1.535 1.00 0.00 C ATOM 294 CD1 ILE A 658 115.289 -5.418 3.383 1.00 0.00 C ATOM 0 H ILE A 658 117.055 -6.466 0.347 1.00 0.00 H new ATOM 0 HA ILE A 658 115.503 -4.336 -0.741 1.00 0.00 H new ATOM 0 HB ILE A 658 117.176 -4.404 1.805 1.00 0.00 H new ATOM 0 HG12 ILE A 658 114.231 -5.065 1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 658 115.468 -6.302 1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 658 115.562 -2.724 2.604 1.00 0.00 H new ATOM 0 HG22 ILE A 658 116.436 -2.164 1.157 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.760 -2.745 1.015 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.573 -6.166 3.722 1.00 0.00 H new ATOM 0 HD12 ILE A 658 116.291 -5.706 3.700 1.00 0.00 H new ATOM 0 HD13 ILE A 658 115.035 -4.450 3.816 1.00 0.00 H new ATOM 306 N LEU A 659 118.773 -4.051 -0.609 1.00 0.00 N ATOM 307 CA LEU A 659 119.909 -3.255 -1.057 1.00 0.00 C ATOM 308 C LEU A 659 119.840 -3.007 -2.562 1.00 0.00 C ATOM 309 O LEU A 659 119.948 -1.871 -3.019 1.00 0.00 O ATOM 310 CB LEU A 659 121.222 -3.954 -0.705 1.00 0.00 C ATOM 311 CG LEU A 659 121.513 -4.068 0.792 1.00 0.00 C ATOM 312 CD1 LEU A 659 122.485 -5.206 1.062 1.00 0.00 C ATOM 313 CD2 LEU A 659 122.063 -2.755 1.328 1.00 0.00 C ATOM 0 H LEU A 659 119.024 -4.957 -0.214 1.00 0.00 H new ATOM 0 HA LEU A 659 119.870 -2.294 -0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 659 121.209 -4.956 -1.135 1.00 0.00 H new ATOM 0 HB3 LEU A 659 122.042 -3.414 -1.179 1.00 0.00 H new ATOM 0 HG LEU A 659 120.579 -4.286 1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 659 122.680 -5.272 2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 659 122.053 -6.144 0.714 1.00 0.00 H new ATOM 0 HD13 LEU A 659 123.420 -5.019 0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 659 122.265 -2.853 2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.987 -2.507 0.805 1.00 0.00 H new ATOM 0 HD23 LEU A 659 121.332 -1.962 1.169 1.00 0.00 H new ATOM 325 N GLN A 660 119.658 -4.082 -3.324 1.00 0.00 N ATOM 326 CA GLN A 660 119.573 -3.981 -4.777 1.00 0.00 C ATOM 327 C GLN A 660 118.418 -3.076 -5.194 1.00 0.00 C ATOM 328 O GLN A 660 118.562 -2.243 -6.090 1.00 0.00 O ATOM 329 CB GLN A 660 119.399 -5.372 -5.394 1.00 0.00 C ATOM 330 CG GLN A 660 120.688 -5.958 -5.947 1.00 0.00 C ATOM 331 CD GLN A 660 121.812 -5.963 -4.929 1.00 0.00 C ATOM 332 OE1 GLN A 660 121.570 -6.002 -3.722 1.00 0.00 O ATOM 333 NE2 GLN A 660 123.047 -5.922 -5.411 1.00 0.00 N ATOM 0 H GLN A 660 119.567 -5.031 -2.960 1.00 0.00 H new ATOM 0 HA GLN A 660 120.501 -3.542 -5.142 1.00 0.00 H new ATOM 0 HB2 GLN A 660 118.997 -6.048 -4.639 1.00 0.00 H new ATOM 0 HB3 GLN A 660 118.662 -5.315 -6.195 1.00 0.00 H new ATOM 0 HG2 GLN A 660 120.504 -6.978 -6.284 1.00 0.00 H new ATOM 0 HG3 GLN A 660 120.997 -5.385 -6.821 1.00 0.00 H new ATOM 0 HE21 GLN A 660 123.200 -5.891 -6.419 1.00 0.00 H new ATOM 0 HE22 GLN A 660 123.843 -5.922 -4.774 1.00 0.00 H new ATOM 342 N SER A 661 117.275 -3.244 -4.539 1.00 0.00 N ATOM 343 CA SER A 661 116.095 -2.442 -4.840 1.00 0.00 C ATOM 344 C SER A 661 116.368 -0.960 -4.601 1.00 0.00 C ATOM 345 O SER A 661 115.797 -0.098 -5.269 1.00 0.00 O ATOM 346 CB SER A 661 114.909 -2.899 -3.988 1.00 0.00 C ATOM 347 OG SER A 661 114.248 -4.003 -4.583 1.00 0.00 O ATOM 0 H SER A 661 117.140 -3.929 -3.795 1.00 0.00 H new ATOM 0 HA SER A 661 115.851 -2.582 -5.893 1.00 0.00 H new ATOM 0 HB2 SER A 661 115.257 -3.173 -2.992 1.00 0.00 H new ATOM 0 HB3 SER A 661 114.207 -2.074 -3.864 1.00 0.00 H new ATOM 0 HG SER A 661 113.495 -4.277 -4.018 1.00 0.00 H new ATOM 353 N PHE A 662 117.244 -0.672 -3.644 1.00 0.00 N ATOM 354 CA PHE A 662 117.590 0.706 -3.316 1.00 0.00 C ATOM 355 C PHE A 662 118.457 1.325 -4.409 1.00 0.00 C ATOM 356 O PHE A 662 118.373 2.523 -4.679 1.00 0.00 O ATOM 357 CB PHE A 662 118.324 0.763 -1.975 1.00 0.00 C ATOM 358 CG PHE A 662 118.388 2.143 -1.384 1.00 0.00 C ATOM 359 CD1 PHE A 662 119.429 3.000 -1.701 1.00 0.00 C ATOM 360 CD2 PHE A 662 117.405 2.583 -0.511 1.00 0.00 C ATOM 361 CE1 PHE A 662 119.489 4.269 -1.159 1.00 0.00 C ATOM 362 CE2 PHE A 662 117.460 3.851 0.034 1.00 0.00 C ATOM 363 CZ PHE A 662 118.504 4.695 -0.289 1.00 0.00 C ATOM 0 H PHE A 662 117.727 -1.374 -3.083 1.00 0.00 H new ATOM 0 HA PHE A 662 116.666 1.279 -3.242 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.827 0.097 -1.269 1.00 0.00 H new ATOM 0 HB3 PHE A 662 119.338 0.386 -2.109 1.00 0.00 H new ATOM 0 HD1 PHE A 662 120.203 2.672 -2.380 1.00 0.00 H new ATOM 0 HD2 PHE A 662 116.587 1.927 -0.254 1.00 0.00 H new ATOM 0 HE1 PHE A 662 120.305 4.928 -1.415 1.00 0.00 H new ATOM 0 HE2 PHE A 662 116.687 4.182 0.712 1.00 0.00 H new ATOM 0 HZ PHE A 662 118.550 5.686 0.138 1.00 0.00 H new ATOM 373 N ILE A 663 119.289 0.499 -5.036 1.00 0.00 N ATOM 374 CA ILE A 663 120.170 0.966 -6.100 1.00 0.00 C ATOM 375 C ILE A 663 119.395 1.212 -7.390 1.00 0.00 C ATOM 376 O ILE A 663 119.755 2.076 -8.189 1.00 0.00 O ATOM 377 CB ILE A 663 121.300 -0.044 -6.378 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.992 -0.440 -5.072 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.305 0.540 -7.358 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.787 -1.723 -5.173 1.00 0.00 C ATOM 0 H ILE A 663 119.371 -0.496 -4.826 1.00 0.00 H new ATOM 0 HA ILE A 663 120.607 1.904 -5.758 1.00 0.00 H new ATOM 0 HB ILE A 663 120.865 -0.938 -6.824 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.657 0.367 -4.764 1.00 0.00 H new ATOM 0 HG13 ILE A 663 121.240 -0.549 -4.291 1.00 0.00 H new ATOM 0 HG21 ILE A 663 123.097 -0.186 -7.543 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.803 0.777 -8.296 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.737 1.448 -6.938 1.00 0.00 H new ATOM 0 HD11 ILE A 663 123.249 -1.941 -4.210 1.00 0.00 H new ATOM 0 HD12 ILE A 663 122.123 -2.542 -5.450 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.562 -1.612 -5.931 1.00 0.00 H new ATOM 392 N GLN A 664 118.326 0.445 -7.588 1.00 0.00 N ATOM 393 CA GLN A 664 117.500 0.579 -8.780 1.00 0.00 C ATOM 394 C GLN A 664 116.546 1.763 -8.653 1.00 0.00 C ATOM 395 O GLN A 664 116.177 2.386 -9.649 1.00 0.00 O ATOM 396 CB GLN A 664 116.706 -0.706 -9.024 1.00 0.00 C ATOM 397 CG GLN A 664 117.575 -1.948 -9.130 1.00 0.00 C ATOM 398 CD GLN A 664 117.944 -2.280 -10.563 1.00 0.00 C ATOM 399 OE1 GLN A 664 117.382 -3.195 -11.165 1.00 0.00 O ATOM 400 NE2 GLN A 664 118.894 -1.537 -11.117 1.00 0.00 N ATOM 0 H GLN A 664 118.013 -0.275 -6.937 1.00 0.00 H new ATOM 0 HA GLN A 664 118.160 0.757 -9.629 1.00 0.00 H new ATOM 0 HB2 GLN A 664 115.991 -0.841 -8.212 1.00 0.00 H new ATOM 0 HB3 GLN A 664 116.129 -0.597 -9.942 1.00 0.00 H new ATOM 0 HG2 GLN A 664 118.485 -1.801 -8.549 1.00 0.00 H new ATOM 0 HG3 GLN A 664 117.048 -2.794 -8.689 1.00 0.00 H new ATOM 0 HE21 GLN A 664 119.333 -0.788 -10.581 1.00 0.00 H new ATOM 0 HE22 GLN A 664 119.185 -1.715 -12.078 1.00 0.00 H new ATOM 409 N ASP A 665 116.150 2.068 -7.420 1.00 0.00 N ATOM 410 CA ASP A 665 115.238 3.177 -7.165 1.00 0.00 C ATOM 411 C ASP A 665 116.009 4.441 -6.792 1.00 0.00 C ATOM 412 O ASP A 665 115.819 5.496 -7.398 1.00 0.00 O ATOM 413 CB ASP A 665 114.261 2.813 -6.045 1.00 0.00 C ATOM 414 CG ASP A 665 112.945 2.283 -6.578 1.00 0.00 C ATOM 415 OD1 ASP A 665 112.968 1.512 -7.560 1.00 0.00 O ATOM 416 OD2 ASP A 665 111.889 2.639 -6.012 1.00 0.00 O1- ATOM 0 H ASP A 665 116.446 1.564 -6.584 1.00 0.00 H new ATOM 0 HA ASP A 665 114.677 3.371 -8.079 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.717 2.063 -5.398 1.00 0.00 H new ATOM 0 HB3 ASP A 665 114.073 3.693 -5.430 1.00 0.00 H new ATOM 421 N VAL A 666 116.877 4.326 -5.793 1.00 0.00 N ATOM 422 CA VAL A 666 117.674 5.460 -5.341 1.00 0.00 C ATOM 423 C VAL A 666 118.959 5.588 -6.152 1.00 0.00 C ATOM 424 O VAL A 666 119.133 6.543 -6.910 1.00 0.00 O ATOM 425 CB VAL A 666 118.033 5.336 -3.847 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.687 6.615 -3.347 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.793 5.005 -3.028 1.00 0.00 C ATOM 0 H VAL A 666 117.046 3.460 -5.281 1.00 0.00 H new ATOM 0 HA VAL A 666 117.065 6.352 -5.488 1.00 0.00 H new ATOM 0 HB VAL A 666 118.747 4.521 -3.728 1.00 0.00 H new ATOM 0 HG11 VAL A 666 118.933 6.509 -2.291 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.598 6.804 -3.915 1.00 0.00 H new ATOM 0 HG13 VAL A 666 117.999 7.450 -3.477 1.00 0.00 H new ATOM 0 HG21 VAL A 666 117.064 4.921 -1.976 1.00 0.00 H new ATOM 0 HG22 VAL A 666 116.054 5.797 -3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.372 4.060 -3.371 1.00 0.00 H new ATOM 437 N GLY A 667 119.857 4.622 -5.987 1.00 0.00 N ATOM 438 CA GLY A 667 121.114 4.647 -6.711 1.00 0.00 C ATOM 439 C GLY A 667 122.286 4.205 -5.859 1.00 0.00 C ATOM 440 O GLY A 667 122.141 3.340 -4.994 1.00 0.00 O ATOM 0 H GLY A 667 119.736 3.823 -5.365 1.00 0.00 H new ATOM 0 HA2 GLY A 667 121.039 3.999 -7.584 1.00 0.00 H new ATOM 0 HA3 GLY A 667 121.297 5.657 -7.079 1.00 0.00 H new ATOM 444 N LEU A 668 123.452 4.797 -6.105 1.00 0.00 N ATOM 445 CA LEU A 668 124.655 4.459 -5.353 1.00 0.00 C ATOM 446 C LEU A 668 125.264 5.700 -4.709 1.00 0.00 C ATOM 447 O LEU A 668 126.483 5.872 -4.696 1.00 0.00 O ATOM 448 CB LEU A 668 125.681 3.791 -6.272 1.00 0.00 C ATOM 449 CG LEU A 668 125.460 2.294 -6.514 1.00 0.00 C ATOM 450 CD1 LEU A 668 125.575 1.967 -7.995 1.00 0.00 C ATOM 451 CD2 LEU A 668 126.453 1.471 -5.705 1.00 0.00 C ATOM 0 H LEU A 668 123.588 5.513 -6.819 1.00 0.00 H new ATOM 0 HA LEU A 668 124.376 3.764 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 668 125.672 4.304 -7.234 1.00 0.00 H new ATOM 0 HB3 LEU A 668 126.674 3.931 -5.845 1.00 0.00 H new ATOM 0 HG LEU A 668 124.453 2.038 -6.185 1.00 0.00 H new ATOM 0 HD11 LEU A 668 125.415 0.899 -8.145 1.00 0.00 H new ATOM 0 HD12 LEU A 668 124.824 2.528 -8.551 1.00 0.00 H new ATOM 0 HD13 LEU A 668 126.569 2.239 -8.351 1.00 0.00 H new ATOM 0 HD21 LEU A 668 126.282 0.410 -5.889 1.00 0.00 H new ATOM 0 HD22 LEU A 668 127.469 1.731 -6.002 1.00 0.00 H new ATOM 0 HD23 LEU A 668 126.320 1.681 -4.644 1.00 0.00 H new ATOM 463 N TYR A 669 124.407 6.566 -4.178 1.00 0.00 N ATOM 464 CA TYR A 669 124.862 7.793 -3.532 1.00 0.00 C ATOM 465 C TYR A 669 123.890 8.225 -2.436 1.00 0.00 C ATOM 466 O TYR A 669 123.291 9.298 -2.510 1.00 0.00 O ATOM 467 CB TYR A 669 125.016 8.910 -4.566 1.00 0.00 C ATOM 468 CG TYR A 669 126.009 8.589 -5.662 1.00 0.00 C ATOM 469 CD1 TYR A 669 125.630 7.848 -6.773 1.00 0.00 C ATOM 470 CD2 TYR A 669 127.324 9.029 -5.582 1.00 0.00 C ATOM 471 CE1 TYR A 669 126.535 7.552 -7.775 1.00 0.00 C ATOM 472 CE2 TYR A 669 128.235 8.738 -6.579 1.00 0.00 C ATOM 473 CZ TYR A 669 127.836 7.999 -7.674 1.00 0.00 C ATOM 474 OH TYR A 669 128.739 7.707 -8.670 1.00 0.00 O ATOM 0 H TYR A 669 123.395 6.442 -4.182 1.00 0.00 H new ATOM 0 HA TYR A 669 125.831 7.596 -3.074 1.00 0.00 H new ATOM 0 HB2 TYR A 669 124.044 9.114 -5.016 1.00 0.00 H new ATOM 0 HB3 TYR A 669 125.330 9.822 -4.059 1.00 0.00 H new ATOM 0 HD1 TYR A 669 124.612 7.497 -6.856 1.00 0.00 H new ATOM 0 HD2 TYR A 669 127.639 9.608 -4.727 1.00 0.00 H new ATOM 0 HE1 TYR A 669 126.225 6.974 -8.633 1.00 0.00 H new ATOM 0 HE2 TYR A 669 129.254 9.087 -6.502 1.00 0.00 H new ATOM 0 HH TYR A 669 129.610 8.096 -8.446 1.00 0.00 H new ATOM 484 N PRO A 670 123.721 7.390 -1.396 1.00 0.00 N ATOM 485 CA PRO A 670 122.817 7.688 -0.281 1.00 0.00 C ATOM 486 C PRO A 670 123.357 8.790 0.626 1.00 0.00 C ATOM 487 O PRO A 670 124.521 9.177 0.524 1.00 0.00 O ATOM 488 CB PRO A 670 122.742 6.362 0.477 1.00 0.00 C ATOM 489 CG PRO A 670 124.030 5.681 0.174 1.00 0.00 C ATOM 490 CD PRO A 670 124.396 6.088 -1.227 1.00 0.00 C ATOM 0 HA PRO A 670 121.850 8.053 -0.627 1.00 0.00 H new ATOM 0 HB2 PRO A 670 122.622 6.524 1.548 1.00 0.00 H new ATOM 0 HB3 PRO A 670 121.891 5.765 0.148 1.00 0.00 H new ATOM 0 HG2 PRO A 670 124.804 5.978 0.881 1.00 0.00 H new ATOM 0 HG3 PRO A 670 123.926 4.599 0.251 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.475 6.177 -1.350 1.00 0.00 H new ATOM 0 HD3 PRO A 670 124.051 5.359 -1.960 1.00 0.00 H new ATOM 498 N ASP A 671 122.504 9.290 1.513 1.00 0.00 N ATOM 499 CA ASP A 671 122.893 10.346 2.440 1.00 0.00 C ATOM 500 C ASP A 671 122.988 9.810 3.865 1.00 0.00 C ATOM 501 O ASP A 671 122.793 8.618 4.104 1.00 0.00 O ATOM 502 CB ASP A 671 121.891 11.501 2.383 1.00 0.00 C ATOM 503 CG ASP A 671 122.300 12.573 1.393 1.00 0.00 C ATOM 504 OD1 ASP A 671 123.352 13.210 1.611 1.00 0.00 O1- ATOM 505 OD2 ASP A 671 121.569 12.776 0.401 1.00 0.00 O ATOM 0 H ASP A 671 121.537 8.980 1.610 1.00 0.00 H new ATOM 0 HA ASP A 671 123.875 10.713 2.142 1.00 0.00 H new ATOM 0 HB2 ASP A 671 120.909 11.114 2.110 1.00 0.00 H new ATOM 0 HB3 ASP A 671 121.794 11.944 3.374 1.00 0.00 H new ATOM 510 N GLU A 672 123.287 10.697 4.809 1.00 0.00 N ATOM 511 CA GLU A 672 123.408 10.313 6.212 1.00 0.00 C ATOM 512 C GLU A 672 122.121 9.662 6.711 1.00 0.00 C ATOM 513 O GLU A 672 122.142 8.555 7.250 1.00 0.00 O ATOM 514 CB GLU A 672 123.741 11.534 7.070 1.00 0.00 C ATOM 515 CG GLU A 672 125.101 12.140 6.764 1.00 0.00 C ATOM 516 CD GLU A 672 125.022 13.267 5.753 1.00 0.00 C ATOM 517 OE1 GLU A 672 123.933 13.860 5.609 1.00 0.00 O1- ATOM 518 OE2 GLU A 672 126.050 13.556 5.105 1.00 0.00 O ATOM 0 H GLU A 672 123.450 11.687 4.628 1.00 0.00 H new ATOM 0 HA GLU A 672 124.217 9.588 6.296 1.00 0.00 H new ATOM 0 HB2 GLU A 672 122.973 12.293 6.921 1.00 0.00 H new ATOM 0 HB3 GLU A 672 123.708 11.249 8.121 1.00 0.00 H new ATOM 0 HG2 GLU A 672 125.544 12.515 7.687 1.00 0.00 H new ATOM 0 HG3 GLU A 672 125.764 11.363 6.385 1.00 0.00 H new ATOM 525 N GLU A 673 121.003 10.356 6.530 1.00 0.00 N ATOM 526 CA GLU A 673 119.707 9.845 6.962 1.00 0.00 C ATOM 527 C GLU A 673 119.361 8.551 6.235 1.00 0.00 C ATOM 528 O GLU A 673 118.659 7.693 6.772 1.00 0.00 O ATOM 529 CB GLU A 673 118.617 10.891 6.717 1.00 0.00 C ATOM 530 CG GLU A 673 117.574 10.953 7.821 1.00 0.00 C ATOM 531 CD GLU A 673 116.156 10.957 7.285 1.00 0.00 C ATOM 532 OE1 GLU A 673 115.760 11.961 6.660 1.00 0.00 O ATOM 533 OE2 GLU A 673 115.441 9.953 7.493 1.00 0.00 O1- ATOM 0 H GLU A 673 120.968 11.274 6.087 1.00 0.00 H new ATOM 0 HA GLU A 673 119.765 9.634 8.030 1.00 0.00 H new ATOM 0 HB2 GLU A 673 119.082 11.871 6.613 1.00 0.00 H new ATOM 0 HB3 GLU A 673 118.121 10.672 5.772 1.00 0.00 H new ATOM 0 HG2 GLU A 673 117.704 10.100 8.487 1.00 0.00 H new ATOM 0 HG3 GLU A 673 117.735 11.851 8.418 1.00 0.00 H new ATOM 540 N ALA A 674 119.855 8.414 5.008 1.00 0.00 N ATOM 541 CA ALA A 674 119.595 7.224 4.207 1.00 0.00 C ATOM 542 C ALA A 674 120.350 6.016 4.751 1.00 0.00 C ATOM 543 O ALA A 674 119.749 4.995 5.083 1.00 0.00 O ATOM 544 CB ALA A 674 119.974 7.475 2.755 1.00 0.00 C ATOM 0 H ALA A 674 120.438 9.113 4.547 1.00 0.00 H new ATOM 0 HA ALA A 674 118.529 7.005 4.263 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.775 6.579 2.167 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.385 8.304 2.363 1.00 0.00 H new ATOM 0 HB3 ALA A 674 121.034 7.722 2.693 1.00 0.00 H new ATOM 550 N ILE A 675 121.670 6.138 4.839 1.00 0.00 N ATOM 551 CA ILE A 675 122.505 5.056 5.344 1.00 0.00 C ATOM 552 C ILE A 675 122.126 4.691 6.777 1.00 0.00 C ATOM 553 O ILE A 675 122.276 3.544 7.197 1.00 0.00 O ATOM 554 CB ILE A 675 124.002 5.426 5.296 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.399 5.862 3.883 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.858 4.251 5.750 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.843 6.301 3.770 1.00 0.00 C ATOM 0 H ILE A 675 122.184 6.976 4.567 1.00 0.00 H new ATOM 0 HA ILE A 675 122.333 4.197 4.696 1.00 0.00 H new ATOM 0 HB ILE A 675 124.173 6.260 5.977 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.224 5.036 3.194 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.753 6.682 3.569 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.911 4.531 5.709 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.593 3.982 6.772 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.684 3.399 5.093 1.00 0.00 H new ATOM 0 HD11 ILE A 675 126.054 6.596 2.742 1.00 0.00 H new ATOM 0 HD12 ILE A 675 126.019 7.147 4.434 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.497 5.476 4.053 1.00 0.00 H new ATOM 569 N GLN A 676 121.633 5.675 7.523 1.00 0.00 N ATOM 570 CA GLN A 676 121.232 5.456 8.908 1.00 0.00 C ATOM 571 C GLN A 676 119.936 4.658 8.980 1.00 0.00 C ATOM 572 O GLN A 676 119.767 3.807 9.854 1.00 0.00 O ATOM 573 CB GLN A 676 121.061 6.796 9.629 1.00 0.00 C ATOM 574 CG GLN A 676 121.320 6.718 11.125 1.00 0.00 C ATOM 575 CD GLN A 676 122.152 7.879 11.634 1.00 0.00 C ATOM 576 OE1 GLN A 676 121.795 8.528 12.616 1.00 0.00 O ATOM 577 NE2 GLN A 676 123.267 8.146 10.965 1.00 0.00 N ATOM 0 H GLN A 676 121.502 6.631 7.192 1.00 0.00 H new ATOM 0 HA GLN A 676 122.017 4.883 9.401 1.00 0.00 H new ATOM 0 HB2 GLN A 676 121.740 7.526 9.188 1.00 0.00 H new ATOM 0 HB3 GLN A 676 120.048 7.162 9.462 1.00 0.00 H new ATOM 0 HG2 GLN A 676 120.367 6.699 11.654 1.00 0.00 H new ATOM 0 HG3 GLN A 676 121.830 5.782 11.353 1.00 0.00 H new ATOM 0 HE21 GLN A 676 123.524 7.581 10.156 1.00 0.00 H new ATOM 0 HE22 GLN A 676 123.867 8.916 11.260 1.00 0.00 H new ATOM 586 N THR A 677 119.023 4.936 8.055 1.00 0.00 N ATOM 587 CA THR A 677 117.741 4.242 8.014 1.00 0.00 C ATOM 588 C THR A 677 117.909 2.806 7.531 1.00 0.00 C ATOM 589 O THR A 677 117.322 1.879 8.091 1.00 0.00 O ATOM 590 CB THR A 677 116.737 4.966 7.097 1.00 0.00 C ATOM 591 OG1 THR A 677 116.667 6.353 7.445 1.00 0.00 O ATOM 592 CG2 THR A 677 115.355 4.340 7.207 1.00 0.00 C ATOM 0 H THR A 677 119.147 5.637 7.324 1.00 0.00 H new ATOM 0 HA THR A 677 117.352 4.238 9.032 1.00 0.00 H new ATOM 0 HB THR A 677 117.082 4.867 6.068 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.286 6.863 6.882 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.663 4.868 6.551 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.406 3.292 6.913 1.00 0.00 H new ATOM 0 HG23 THR A 677 115.004 4.411 8.237 1.00 0.00 H new ATOM 600 N LEU A 678 118.713 2.627 6.489 1.00 0.00 N ATOM 601 CA LEU A 678 118.958 1.302 5.930 1.00 0.00 C ATOM 602 C LEU A 678 119.576 0.379 6.975 1.00 0.00 C ATOM 603 O LEU A 678 119.219 -0.795 7.069 1.00 0.00 O ATOM 604 CB LEU A 678 119.876 1.403 4.708 1.00 0.00 C ATOM 605 CG LEU A 678 119.155 1.438 3.360 1.00 0.00 C ATOM 606 CD1 LEU A 678 118.728 2.857 3.021 1.00 0.00 C ATOM 607 CD2 LEU A 678 120.046 0.870 2.267 1.00 0.00 C ATOM 0 H LEU A 678 119.207 3.383 6.014 1.00 0.00 H new ATOM 0 HA LEU A 678 118.002 0.880 5.621 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.483 2.303 4.802 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.560 0.555 4.715 1.00 0.00 H new ATOM 0 HG LEU A 678 118.260 0.819 3.430 1.00 0.00 H new ATOM 0 HD11 LEU A 678 118.217 2.863 2.058 1.00 0.00 H new ATOM 0 HD12 LEU A 678 118.054 3.228 3.793 1.00 0.00 H new ATOM 0 HD13 LEU A 678 119.607 3.499 2.968 1.00 0.00 H new ATOM 0 HD21 LEU A 678 119.518 0.902 1.314 1.00 0.00 H new ATOM 0 HD22 LEU A 678 120.958 1.462 2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 678 120.301 -0.162 2.506 1.00 0.00 H new ATOM 619 N SER A 679 120.506 0.916 7.759 1.00 0.00 N ATOM 620 CA SER A 679 121.175 0.139 8.797 1.00 0.00 C ATOM 621 C SER A 679 120.166 -0.403 9.804 1.00 0.00 C ATOM 622 O SER A 679 120.221 -1.571 10.184 1.00 0.00 O ATOM 623 CB SER A 679 122.219 0.999 9.513 1.00 0.00 C ATOM 624 OG SER A 679 121.868 2.371 9.468 1.00 0.00 O ATOM 0 H SER A 679 120.813 1.886 7.695 1.00 0.00 H new ATOM 0 HA SER A 679 121.675 -0.705 8.321 1.00 0.00 H new ATOM 0 HB2 SER A 679 122.310 0.678 10.551 1.00 0.00 H new ATOM 0 HB3 SER A 679 123.194 0.855 9.048 1.00 0.00 H new ATOM 0 HG SER A 679 120.924 2.475 9.709 1.00 0.00 H new ATOM 630 N ALA A 680 119.247 0.456 10.234 1.00 0.00 N ATOM 631 CA ALA A 680 118.227 0.063 11.198 1.00 0.00 C ATOM 632 C ALA A 680 117.297 -0.994 10.613 1.00 0.00 C ATOM 633 O ALA A 680 117.050 -2.029 11.231 1.00 0.00 O ATOM 634 CB ALA A 680 117.430 1.280 11.648 1.00 0.00 C ATOM 0 H ALA A 680 119.188 1.428 9.930 1.00 0.00 H new ATOM 0 HA ALA A 680 118.728 -0.371 12.064 1.00 0.00 H new ATOM 0 HB1 ALA A 680 116.672 0.972 12.368 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.101 2.002 12.114 1.00 0.00 H new ATOM 0 HB3 ALA A 680 116.947 1.738 10.785 1.00 0.00 H new ATOM 640 N GLN A 681 116.783 -0.726 9.416 1.00 0.00 N ATOM 641 CA GLN A 681 115.881 -1.656 8.747 1.00 0.00 C ATOM 642 C GLN A 681 116.583 -2.976 8.446 1.00 0.00 C ATOM 643 O GLN A 681 116.100 -4.046 8.818 1.00 0.00 O ATOM 644 CB GLN A 681 115.351 -1.039 7.450 1.00 0.00 C ATOM 645 CG GLN A 681 113.913 -1.419 7.138 1.00 0.00 C ATOM 646 CD GLN A 681 113.217 -0.399 6.260 1.00 0.00 C ATOM 647 OE1 GLN A 681 112.095 0.020 6.544 1.00 0.00 O ATOM 648 NE2 GLN A 681 113.882 0.009 5.184 1.00 0.00 N ATOM 0 H GLN A 681 116.976 0.127 8.891 1.00 0.00 H new ATOM 0 HA GLN A 681 115.044 -1.856 9.416 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.425 0.046 7.517 1.00 0.00 H new ATOM 0 HB3 GLN A 681 115.988 -1.351 6.622 1.00 0.00 H new ATOM 0 HG2 GLN A 681 113.897 -2.390 6.643 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.360 -1.528 8.071 1.00 0.00 H new ATOM 0 HE21 GLN A 681 114.810 -0.364 4.986 1.00 0.00 H new ATOM 0 HE22 GLN A 681 113.464 0.696 4.556 1.00 0.00 H new ATOM 657 N LEU A 682 117.725 -2.893 7.771 1.00 0.00 N ATOM 658 CA LEU A 682 118.495 -4.080 7.419 1.00 0.00 C ATOM 659 C LEU A 682 119.127 -4.714 8.658 1.00 0.00 C ATOM 660 O LEU A 682 119.539 -5.875 8.628 1.00 0.00 O ATOM 661 CB LEU A 682 119.583 -3.725 6.404 1.00 0.00 C ATOM 662 CG LEU A 682 119.082 -3.476 4.980 1.00 0.00 C ATOM 663 CD1 LEU A 682 120.190 -2.891 4.119 1.00 0.00 C ATOM 664 CD2 LEU A 682 118.553 -4.765 4.369 1.00 0.00 C ATOM 0 H LEU A 682 118.138 -2.015 7.457 1.00 0.00 H new ATOM 0 HA LEU A 682 117.812 -4.803 6.974 1.00 0.00 H new ATOM 0 HB2 LEU A 682 120.105 -2.833 6.751 1.00 0.00 H new ATOM 0 HB3 LEU A 682 120.314 -4.533 6.380 1.00 0.00 H new ATOM 0 HG LEU A 682 118.265 -2.755 5.023 1.00 0.00 H new ATOM 0 HD11 LEU A 682 119.815 -2.721 3.110 1.00 0.00 H new ATOM 0 HD12 LEU A 682 120.523 -1.945 4.547 1.00 0.00 H new ATOM 0 HD13 LEU A 682 121.028 -3.587 4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 682 118.201 -4.570 3.356 1.00 0.00 H new ATOM 0 HD22 LEU A 682 119.350 -5.508 4.339 1.00 0.00 H new ATOM 0 HD23 LEU A 682 117.728 -5.143 4.974 1.00 0.00 H new ATOM 676 N ASP A 683 119.203 -3.950 9.745 1.00 0.00 N ATOM 677 CA ASP A 683 119.786 -4.442 10.990 1.00 0.00 C ATOM 678 C ASP A 683 121.283 -4.687 10.832 1.00 0.00 C ATOM 679 O ASP A 683 121.846 -5.583 11.459 1.00 0.00 O ATOM 680 CB ASP A 683 119.090 -5.732 11.433 1.00 0.00 C ATOM 681 CG ASP A 683 118.970 -5.835 12.940 1.00 0.00 C ATOM 682 OD1 ASP A 683 118.116 -5.130 13.518 1.00 0.00 O ATOM 683 OD2 ASP A 683 119.728 -6.625 13.545 1.00 0.00 O1- ATOM 0 H ASP A 683 118.868 -2.988 9.789 1.00 0.00 H new ATOM 0 HA ASP A 683 119.640 -3.679 11.754 1.00 0.00 H new ATOM 0 HB2 ASP A 683 118.096 -5.777 10.988 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.647 -6.590 11.056 1.00 0.00 H new ATOM 688 N LEU A 684 121.922 -3.882 9.989 1.00 0.00 N ATOM 689 CA LEU A 684 123.355 -4.008 9.749 1.00 0.00 C ATOM 690 C LEU A 684 124.069 -2.684 10.008 1.00 0.00 C ATOM 691 O LEU A 684 123.515 -1.613 9.756 1.00 0.00 O ATOM 692 CB LEU A 684 123.613 -4.466 8.312 1.00 0.00 C ATOM 693 CG LEU A 684 123.532 -5.978 8.090 1.00 0.00 C ATOM 694 CD1 LEU A 684 123.112 -6.286 6.660 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.866 -6.634 8.408 1.00 0.00 C ATOM 0 H LEU A 684 121.470 -3.136 9.461 1.00 0.00 H new ATOM 0 HA LEU A 684 123.750 -4.754 10.439 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.891 -3.979 7.656 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.602 -4.122 8.009 1.00 0.00 H new ATOM 0 HG LEU A 684 122.779 -6.386 8.764 1.00 0.00 H new ATOM 0 HD11 LEU A 684 123.060 -7.366 6.521 1.00 0.00 H new ATOM 0 HD12 LEU A 684 122.133 -5.847 6.466 1.00 0.00 H new ATOM 0 HD13 LEU A 684 123.842 -5.866 5.968 1.00 0.00 H new ATOM 0 HD21 LEU A 684 124.791 -7.709 8.245 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.638 -6.222 7.759 1.00 0.00 H new ATOM 0 HD23 LEU A 684 125.127 -6.442 9.449 1.00 0.00 H new ATOM 707 N PRO A 685 125.312 -2.737 10.518 1.00 0.00 N ATOM 708 CA PRO A 685 126.097 -1.533 10.809 1.00 0.00 C ATOM 709 C PRO A 685 126.178 -0.592 9.612 1.00 0.00 C ATOM 710 O PRO A 685 125.564 -0.838 8.574 1.00 0.00 O ATOM 711 CB PRO A 685 127.483 -2.083 11.152 1.00 0.00 C ATOM 712 CG PRO A 685 127.231 -3.471 11.632 1.00 0.00 C ATOM 713 CD PRO A 685 126.049 -3.972 10.849 1.00 0.00 C ATOM 0 HA PRO A 685 125.651 -0.940 11.608 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.138 -2.078 10.281 1.00 0.00 H new ATOM 0 HB3 PRO A 685 127.969 -1.481 11.919 1.00 0.00 H new ATOM 0 HG2 PRO A 685 128.103 -4.104 11.470 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.023 -3.482 12.702 1.00 0.00 H new ATOM 0 HD2 PRO A 685 126.359 -4.508 9.952 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.440 -4.659 11.436 1.00 0.00 H new ATOM 721 N LYS A 686 126.937 0.487 9.765 1.00 0.00 N ATOM 722 CA LYS A 686 127.098 1.466 8.695 1.00 0.00 C ATOM 723 C LYS A 686 128.186 1.033 7.717 1.00 0.00 C ATOM 724 O LYS A 686 128.049 1.205 6.505 1.00 0.00 O ATOM 725 CB LYS A 686 127.439 2.839 9.280 1.00 0.00 C ATOM 726 CG LYS A 686 126.222 3.720 9.508 1.00 0.00 C ATOM 727 CD LYS A 686 126.457 4.719 10.634 1.00 0.00 C ATOM 728 CE LYS A 686 125.395 4.600 11.716 1.00 0.00 C ATOM 729 NZ LYS A 686 125.824 5.247 12.987 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.450 0.706 10.619 1.00 0.00 H new ATOM 0 HA LYS A 686 126.155 1.532 8.153 1.00 0.00 H new ATOM 0 HB2 LYS A 686 127.961 2.702 10.227 1.00 0.00 H new ATOM 0 HB3 LYS A 686 128.127 3.351 8.608 1.00 0.00 H new ATOM 0 HG2 LYS A 686 125.982 4.256 8.589 1.00 0.00 H new ATOM 0 HG3 LYS A 686 125.360 3.097 9.747 1.00 0.00 H new ATOM 0 HD2 LYS A 686 127.442 4.552 11.070 1.00 0.00 H new ATOM 0 HD3 LYS A 686 126.454 5.731 10.230 1.00 0.00 H new ATOM 0 HE2 LYS A 686 124.470 5.059 11.369 1.00 0.00 H new ATOM 0 HE3 LYS A 686 125.179 3.547 11.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 125.073 5.144 13.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 126.693 4.792 13.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 126.006 6.257 12.818 1.00 0.00 H new ATOM 743 N TYR A 687 129.267 0.472 8.248 1.00 0.00 N ATOM 744 CA TYR A 687 130.378 0.015 7.421 1.00 0.00 C ATOM 745 C TYR A 687 129.908 -1.003 6.385 1.00 0.00 C ATOM 746 O TYR A 687 130.470 -1.097 5.294 1.00 0.00 O ATOM 747 CB TYR A 687 131.478 -0.594 8.293 1.00 0.00 C ATOM 748 CG TYR A 687 131.062 -1.865 8.998 1.00 0.00 C ATOM 749 CD1 TYR A 687 130.942 -3.062 8.302 1.00 0.00 C ATOM 750 CD2 TYR A 687 130.793 -1.871 10.361 1.00 0.00 C ATOM 751 CE1 TYR A 687 130.564 -4.226 8.943 1.00 0.00 C ATOM 752 CE2 TYR A 687 130.415 -3.030 11.010 1.00 0.00 C ATOM 753 CZ TYR A 687 130.301 -4.206 10.297 1.00 0.00 C ATOM 754 OH TYR A 687 129.926 -5.362 10.939 1.00 0.00 O ATOM 0 H TYR A 687 129.398 0.323 9.249 1.00 0.00 H new ATOM 0 HA TYR A 687 130.781 0.879 6.894 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.349 -0.802 7.671 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.787 0.140 9.038 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.148 -3.083 7.242 1.00 0.00 H new ATOM 0 HD2 TYR A 687 130.881 -0.953 10.923 1.00 0.00 H new ATOM 0 HE1 TYR A 687 130.475 -5.147 8.387 1.00 0.00 H new ATOM 0 HE2 TYR A 687 130.210 -3.016 12.070 1.00 0.00 H new ATOM 0 HH TYR A 687 130.011 -5.241 11.908 1.00 0.00 H new ATOM 764 N THR A 688 128.874 -1.760 6.732 1.00 0.00 N ATOM 765 CA THR A 688 128.331 -2.769 5.833 1.00 0.00 C ATOM 766 C THR A 688 127.672 -2.123 4.618 1.00 0.00 C ATOM 767 O THR A 688 127.777 -2.627 3.500 1.00 0.00 O ATOM 768 CB THR A 688 127.299 -3.664 6.545 1.00 0.00 C ATOM 769 OG1 THR A 688 127.569 -3.697 7.952 1.00 0.00 O ATOM 770 CG2 THR A 688 127.327 -5.078 5.987 1.00 0.00 C ATOM 0 H THR A 688 128.395 -1.694 7.630 1.00 0.00 H new ATOM 0 HA THR A 688 129.170 -3.385 5.507 1.00 0.00 H new ATOM 0 HB THR A 688 126.308 -3.244 6.373 1.00 0.00 H new ATOM 0 HG1 THR A 688 128.525 -3.853 8.098 1.00 0.00 H new ATOM 0 HG21 THR A 688 126.589 -5.689 6.507 1.00 0.00 H new ATOM 0 HG22 THR A 688 127.093 -5.054 4.923 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.319 -5.506 6.131 1.00 0.00 H new ATOM 778 N ILE A 689 126.994 -1.003 4.845 1.00 0.00 N ATOM 779 CA ILE A 689 126.319 -0.286 3.769 1.00 0.00 C ATOM 780 C ILE A 689 127.318 0.491 2.917 1.00 0.00 C ATOM 781 O ILE A 689 127.167 0.586 1.700 1.00 0.00 O ATOM 782 CB ILE A 689 125.264 0.692 4.320 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.355 -0.017 5.328 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.443 1.282 3.184 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.577 0.933 6.213 1.00 0.00 C ATOM 0 H ILE A 689 126.897 -0.572 5.764 1.00 0.00 H new ATOM 0 HA ILE A 689 125.822 -1.035 3.153 1.00 0.00 H new ATOM 0 HB ILE A 689 125.778 1.506 4.832 1.00 0.00 H new ATOM 0 HG12 ILE A 689 123.654 -0.654 4.788 1.00 0.00 H new ATOM 0 HG13 ILE A 689 124.962 -0.671 5.955 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.702 1.971 3.590 1.00 0.00 H new ATOM 0 HG22 ILE A 689 125.101 1.818 2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 689 123.937 0.480 2.646 1.00 0.00 H new ATOM 0 HD11 ILE A 689 122.955 0.362 6.902 1.00 0.00 H new ATOM 0 HD12 ILE A 689 124.271 1.553 6.780 1.00 0.00 H new ATOM 0 HD13 ILE A 689 122.944 1.570 5.595 1.00 0.00 H new ATOM 797 N ILE A 690 128.336 1.046 3.567 1.00 0.00 N ATOM 798 CA ILE A 690 129.358 1.814 2.869 1.00 0.00 C ATOM 799 C ILE A 690 130.244 0.908 2.021 1.00 0.00 C ATOM 800 O ILE A 690 130.727 1.309 0.962 1.00 0.00 O ATOM 801 CB ILE A 690 130.241 2.603 3.856 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.371 3.409 4.823 1.00 0.00 C ATOM 803 CG2 ILE A 690 131.191 3.521 3.102 1.00 0.00 C ATOM 804 CD1 ILE A 690 130.054 3.721 6.136 1.00 0.00 C ATOM 0 H ILE A 690 128.474 0.978 4.575 1.00 0.00 H new ATOM 0 HA ILE A 690 128.837 2.517 2.219 1.00 0.00 H new ATOM 0 HB ILE A 690 130.834 1.894 4.434 1.00 0.00 H new ATOM 0 HG12 ILE A 690 129.080 4.344 4.344 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.454 2.854 5.023 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.807 4.071 3.814 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.832 2.926 2.451 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.616 4.225 2.500 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.378 4.294 6.771 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.321 2.791 6.637 1.00 0.00 H new ATOM 0 HD13 ILE A 690 130.956 4.303 5.948 1.00 0.00 H new ATOM 816 N LYS A 691 130.454 -0.315 2.494 1.00 0.00 N ATOM 817 CA LYS A 691 131.283 -1.279 1.779 1.00 0.00 C ATOM 818 C LYS A 691 130.491 -1.955 0.664 1.00 0.00 C ATOM 819 O LYS A 691 131.053 -2.356 -0.355 1.00 0.00 O ATOM 820 CB LYS A 691 131.826 -2.334 2.746 1.00 0.00 C ATOM 821 CG LYS A 691 132.967 -1.833 3.615 1.00 0.00 C ATOM 822 CD LYS A 691 133.257 -2.787 4.761 1.00 0.00 C ATOM 823 CE LYS A 691 133.696 -4.152 4.256 1.00 0.00 C ATOM 824 NZ LYS A 691 132.640 -5.183 4.447 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.062 -0.663 3.369 1.00 0.00 H new ATOM 0 HA LYS A 691 132.119 -0.741 1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 691 131.015 -2.678 3.388 1.00 0.00 H new ATOM 0 HB3 LYS A 691 132.168 -3.197 2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 691 133.863 -1.712 3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 691 132.717 -0.850 4.014 1.00 0.00 H new ATOM 0 HD2 LYS A 691 134.036 -2.366 5.397 1.00 0.00 H new ATOM 0 HD3 LYS A 691 132.365 -2.896 5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 691 133.948 -4.083 3.198 1.00 0.00 H new ATOM 0 HE3 LYS A 691 134.601 -4.459 4.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 132.980 -6.099 4.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 132.417 -5.268 5.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 131.784 -4.904 3.926 1.00 0.00 H new ATOM 838 N PHE A 692 129.183 -2.080 0.865 1.00 0.00 N ATOM 839 CA PHE A 692 128.312 -2.708 -0.123 1.00 0.00 C ATOM 840 C PHE A 692 128.022 -1.755 -1.278 1.00 0.00 C ATOM 841 O PHE A 692 127.917 -2.176 -2.430 1.00 0.00 O ATOM 842 CB PHE A 692 127.002 -3.149 0.530 1.00 0.00 C ATOM 843 CG PHE A 692 126.092 -3.897 -0.400 1.00 0.00 C ATOM 844 CD1 PHE A 692 125.173 -3.222 -1.187 1.00 0.00 C ATOM 845 CD2 PHE A 692 126.153 -5.280 -0.488 1.00 0.00 C ATOM 846 CE1 PHE A 692 124.333 -3.908 -2.043 1.00 0.00 C ATOM 847 CE2 PHE A 692 125.317 -5.972 -1.343 1.00 0.00 C ATOM 848 CZ PHE A 692 124.406 -5.285 -2.122 1.00 0.00 C ATOM 0 H PHE A 692 128.702 -1.755 1.704 1.00 0.00 H new ATOM 0 HA PHE A 692 128.826 -3.584 -0.519 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.228 -3.780 1.390 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.480 -2.270 0.908 1.00 0.00 H new ATOM 0 HD1 PHE A 692 125.112 -2.145 -1.131 1.00 0.00 H new ATOM 0 HD2 PHE A 692 126.863 -5.822 0.119 1.00 0.00 H new ATOM 0 HE1 PHE A 692 123.621 -3.368 -2.649 1.00 0.00 H new ATOM 0 HE2 PHE A 692 125.376 -7.049 -1.402 1.00 0.00 H new ATOM 0 HZ PHE A 692 123.752 -5.824 -2.792 1.00 0.00 H new ATOM 858 N PHE A 693 127.892 -0.471 -0.964 1.00 0.00 N ATOM 859 CA PHE A 693 127.613 0.540 -1.976 1.00 0.00 C ATOM 860 C PHE A 693 128.881 0.916 -2.738 1.00 0.00 C ATOM 861 O PHE A 693 128.826 1.270 -3.915 1.00 0.00 O ATOM 862 CB PHE A 693 127.006 1.785 -1.328 1.00 0.00 C ATOM 863 CG PHE A 693 125.503 1.767 -1.283 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.762 1.778 -2.453 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.835 1.738 -0.068 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.380 1.761 -2.413 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.454 1.722 -0.024 1.00 0.00 C ATOM 868 CZ PHE A 693 122.726 1.732 -1.196 1.00 0.00 C ATOM 0 H PHE A 693 127.976 -0.106 -0.015 1.00 0.00 H new ATOM 0 HA PHE A 693 126.898 0.121 -2.684 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.391 1.880 -0.313 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.334 2.667 -1.877 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.269 1.800 -3.406 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.400 1.728 0.853 1.00 0.00 H new ATOM 0 HE1 PHE A 693 122.812 1.770 -3.332 1.00 0.00 H new ATOM 0 HE2 PHE A 693 122.944 1.702 0.928 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.647 1.717 -1.162 1.00 0.00 H new ATOM 878 N GLN A 694 130.019 0.835 -2.057 1.00 0.00 N ATOM 879 CA GLN A 694 131.301 1.167 -2.671 1.00 0.00 C ATOM 880 C GLN A 694 131.759 0.058 -3.612 1.00 0.00 C ATOM 881 O GLN A 694 132.280 0.327 -4.695 1.00 0.00 O ATOM 882 CB GLN A 694 132.359 1.406 -1.592 1.00 0.00 C ATOM 883 CG GLN A 694 132.423 2.847 -1.109 1.00 0.00 C ATOM 884 CD GLN A 694 133.667 3.132 -0.291 1.00 0.00 C ATOM 885 OE1 GLN A 694 134.171 2.262 0.418 1.00 0.00 O ATOM 886 NE2 GLN A 694 134.169 4.359 -0.386 1.00 0.00 N ATOM 0 H GLN A 694 130.081 0.543 -1.082 1.00 0.00 H new ATOM 0 HA GLN A 694 131.171 2.080 -3.253 1.00 0.00 H new ATOM 0 HB2 GLN A 694 132.152 0.756 -0.742 1.00 0.00 H new ATOM 0 HB3 GLN A 694 133.335 1.119 -1.983 1.00 0.00 H new ATOM 0 HG2 GLN A 694 132.397 3.516 -1.969 1.00 0.00 H new ATOM 0 HG3 GLN A 694 131.540 3.065 -0.509 1.00 0.00 H new ATOM 0 HE21 GLN A 694 133.718 5.049 -0.987 1.00 0.00 H new ATOM 0 HE22 GLN A 694 135.005 4.610 0.142 1.00 0.00 H new ATOM 895 N ASN A 695 131.564 -1.186 -3.193 1.00 0.00 N ATOM 896 CA ASN A 695 131.958 -2.337 -4.000 1.00 0.00 C ATOM 897 C ASN A 695 131.085 -2.457 -5.243 1.00 0.00 C ATOM 898 O ASN A 695 131.576 -2.757 -6.331 1.00 0.00 O ATOM 899 CB ASN A 695 131.869 -3.620 -3.172 1.00 0.00 C ATOM 900 CG ASN A 695 133.186 -3.978 -2.513 1.00 0.00 C ATOM 901 OD1 ASN A 695 133.988 -4.788 -3.195 1.00 0.00 O flip ATOM 902 ND2 ASN A 695 133.480 -3.529 -1.405 1.00 0.00 N flip ATOM 0 H ASN A 695 131.135 -1.425 -2.299 1.00 0.00 H new ATOM 0 HA ASN A 695 132.990 -2.189 -4.319 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.103 -3.501 -2.405 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.553 -4.442 -3.814 1.00 0.00 H new ATOM 0 HD21 ASN A 695 132.833 -2.910 -0.917 1.00 0.00 H new ATOM 0 HD22 ASN A 695 134.371 -3.776 -0.975 1.00 0.00 H new ATOM 909 N GLN A 696 129.787 -2.223 -5.076 1.00 0.00 N ATOM 910 CA GLN A 696 128.845 -2.307 -6.186 1.00 0.00 C ATOM 911 C GLN A 696 129.224 -1.339 -7.303 1.00 0.00 C ATOM 912 O GLN A 696 128.957 -1.595 -8.476 1.00 0.00 O ATOM 913 CB GLN A 696 127.425 -2.011 -5.700 1.00 0.00 C ATOM 914 CG GLN A 696 126.779 -3.177 -4.968 1.00 0.00 C ATOM 915 CD GLN A 696 126.041 -4.115 -5.903 1.00 0.00 C ATOM 916 OE1 GLN A 696 125.465 -3.689 -6.902 1.00 0.00 O ATOM 917 NE2 GLN A 696 126.057 -5.404 -5.581 1.00 0.00 N ATOM 0 H GLN A 696 129.364 -1.974 -4.182 1.00 0.00 H new ATOM 0 HA GLN A 696 128.884 -3.321 -6.583 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.449 -1.145 -5.038 1.00 0.00 H new ATOM 0 HB3 GLN A 696 126.806 -1.741 -6.555 1.00 0.00 H new ATOM 0 HG2 GLN A 696 127.547 -3.735 -4.431 1.00 0.00 H new ATOM 0 HG3 GLN A 696 126.084 -2.793 -4.222 1.00 0.00 H new ATOM 0 HE21 GLN A 696 126.548 -5.714 -4.742 1.00 0.00 H new ATOM 0 HE22 GLN A 696 125.579 -6.083 -6.173 1.00 0.00 H new ATOM 926 N ARG A 697 129.848 -0.226 -6.928 1.00 0.00 N ATOM 927 CA ARG A 697 130.261 0.781 -7.900 1.00 0.00 C ATOM 928 C ARG A 697 131.590 0.400 -8.546 1.00 0.00 C ATOM 929 O ARG A 697 131.731 0.441 -9.769 1.00 0.00 O ATOM 930 CB ARG A 697 130.380 2.150 -7.227 1.00 0.00 C ATOM 931 CG ARG A 697 129.141 3.016 -7.387 1.00 0.00 C ATOM 932 CD ARG A 697 129.275 3.967 -8.567 1.00 0.00 C ATOM 933 NE ARG A 697 129.270 3.258 -9.845 1.00 0.00 N ATOM 934 CZ ARG A 697 129.714 3.783 -10.984 1.00 0.00 C ATOM 935 NH1 ARG A 697 130.197 5.019 -11.011 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 129.675 3.069 -12.102 1.00 0.00 N ATOM 0 H ARG A 697 130.078 0.001 -5.961 1.00 0.00 H new ATOM 0 HA ARG A 697 129.501 0.832 -8.680 1.00 0.00 H new ATOM 0 HB2 ARG A 697 130.579 2.007 -6.165 1.00 0.00 H new ATOM 0 HB3 ARG A 697 131.238 2.677 -7.644 1.00 0.00 H new ATOM 0 HG2 ARG A 697 128.267 2.380 -7.528 1.00 0.00 H new ATOM 0 HG3 ARG A 697 128.975 3.588 -6.474 1.00 0.00 H new ATOM 0 HD2 ARG A 697 128.456 4.686 -8.548 1.00 0.00 H new ATOM 0 HD3 ARG A 697 130.200 4.535 -8.471 1.00 0.00 H new ATOM 0 HE ARG A 697 128.905 2.306 -9.865 1.00 0.00 H new ATOM 0 HH11 ARG A 697 130.229 5.573 -10.155 1.00 0.00 H new ATOM 0 HH12 ARG A 697 130.536 5.415 -11.888 1.00 0.00 H new ATOM 0 HH21 ARG A 697 129.305 2.119 -12.088 1.00 0.00 H new ATOM 0 HH22 ARG A 697 130.015 3.471 -12.976 1.00 0.00 H new