USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 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 X(o=0,f=0) USER MOD Single : A 661 SER OG : rot 180:sc= 0 USER MOD Single : A 664 GLN : amide:sc= -0.868 K(o=-0.87,f=-3!) USER MOD Single : A 669 TYR OH : rot 180:sc= 0 USER MOD Single : A 676 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 677 THR OG1 : rot 76:sc= 0.675 USER MOD Single : A 679 SER OG : rot 39:sc= 1.22 USER MOD Single : A 681 GLN : amide:sc= -0.124 X(o=-0.12,f=-0.00051) USER MOD Single : A 686 LYS NZ :NH3+ -133:sc= -1.12 (180deg=-1.47) USER MOD Single : A 687 TYR OH : rot 165:sc= -0.323 USER MOD Single : A 688 THR OG1 : rot -9:sc= 0.0939 USER MOD Single : A 691 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0897) USER MOD Single : A 694 GLN : amide:sc= -0.364 X(o=-0.36,f=-0.16) USER MOD Single : A 695 ASN :FLIP amide:sc= 1.26 F(o=-0.081,f=1.3) USER MOD Single : A 696 GLN : amide:sc= -0.0279 K(o=-0.028,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 190 N ILE A 651 126.528 -10.777 4.687 1.00 0.00 N ATOM 191 CA ILE A 651 125.150 -10.418 4.378 1.00 0.00 C ATOM 192 C ILE A 651 124.415 -11.579 3.716 1.00 0.00 C ATOM 193 O ILE A 651 124.985 -12.304 2.902 1.00 0.00 O ATOM 194 CB ILE A 651 125.082 -9.189 3.453 1.00 0.00 C ATOM 195 CG1 ILE A 651 125.980 -8.072 3.987 1.00 0.00 C ATOM 196 CG2 ILE A 651 123.647 -8.703 3.320 1.00 0.00 C ATOM 197 CD1 ILE A 651 126.219 -6.958 2.990 1.00 0.00 C ATOM 0 HA ILE A 651 124.667 -10.177 5.325 1.00 0.00 H new ATOM 0 HB ILE A 651 125.440 -9.477 2.465 1.00 0.00 H new ATOM 0 HG12 ILE A 651 125.529 -7.653 4.886 1.00 0.00 H new ATOM 0 HG13 ILE A 651 126.940 -8.498 4.281 1.00 0.00 H new ATOM 0 HG21 ILE A 651 123.617 -7.834 2.663 1.00 0.00 H new ATOM 0 HG22 ILE A 651 123.031 -9.498 2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 651 123.263 -8.429 4.303 1.00 0.00 H new ATOM 0 HD11 ILE A 651 126.864 -6.202 3.437 1.00 0.00 H new ATOM 0 HD12 ILE A 651 126.699 -7.364 2.099 1.00 0.00 H new ATOM 0 HD13 ILE A 651 125.266 -6.506 2.714 1.00 0.00 H new ATOM 209 N SER A 652 123.146 -11.748 4.072 1.00 0.00 N ATOM 210 CA SER A 652 122.331 -12.822 3.514 1.00 0.00 C ATOM 211 C SER A 652 121.674 -12.385 2.210 1.00 0.00 C ATOM 212 O SER A 652 121.646 -11.198 1.883 1.00 0.00 O ATOM 213 CB SER A 652 121.262 -13.254 4.518 1.00 0.00 C ATOM 214 OG SER A 652 120.840 -14.585 4.275 1.00 0.00 O ATOM 0 H SER A 652 122.659 -11.155 4.744 1.00 0.00 H new ATOM 0 HA SER A 652 122.985 -13.668 3.304 1.00 0.00 H new ATOM 0 HB2 SER A 652 121.657 -13.174 5.531 1.00 0.00 H new ATOM 0 HB3 SER A 652 120.407 -12.581 4.455 1.00 0.00 H new ATOM 0 HG SER A 652 120.158 -14.837 4.932 1.00 0.00 H new ATOM 220 N VAL A 653 121.146 -13.352 1.467 1.00 0.00 N ATOM 221 CA VAL A 653 120.488 -13.069 0.198 1.00 0.00 C ATOM 222 C VAL A 653 119.293 -12.141 0.394 1.00 0.00 C ATOM 223 O VAL A 653 118.947 -11.364 -0.497 1.00 0.00 O ATOM 224 CB VAL A 653 120.014 -14.363 -0.491 1.00 0.00 C ATOM 225 CG1 VAL A 653 119.468 -14.064 -1.879 1.00 0.00 C ATOM 226 CG2 VAL A 653 121.148 -15.377 -0.566 1.00 0.00 C ATOM 0 H VAL A 653 121.161 -14.339 1.723 1.00 0.00 H new ATOM 0 HA VAL A 653 121.225 -12.578 -0.438 1.00 0.00 H new ATOM 0 HB VAL A 653 119.210 -14.793 0.106 1.00 0.00 H new ATOM 0 HG11 VAL A 653 119.139 -14.991 -2.348 1.00 0.00 H new ATOM 0 HG12 VAL A 653 118.624 -13.379 -1.798 1.00 0.00 H new ATOM 0 HG13 VAL A 653 120.249 -13.607 -2.487 1.00 0.00 H new ATOM 0 HG21 VAL A 653 120.793 -16.284 -1.056 1.00 0.00 H new ATOM 0 HG22 VAL A 653 121.975 -14.956 -1.137 1.00 0.00 H new ATOM 0 HG23 VAL A 653 121.488 -15.618 0.441 1.00 0.00 H new ATOM 236 N GLU A 654 118.666 -12.228 1.562 1.00 0.00 N ATOM 237 CA GLU A 654 117.511 -11.396 1.874 1.00 0.00 C ATOM 238 C GLU A 654 117.868 -9.915 1.792 1.00 0.00 C ATOM 239 O GLU A 654 117.117 -9.114 1.235 1.00 0.00 O ATOM 240 CB GLU A 654 116.977 -11.728 3.269 1.00 0.00 C ATOM 241 CG GLU A 654 115.724 -10.951 3.643 1.00 0.00 C ATOM 242 CD GLU A 654 114.949 -11.603 4.770 1.00 0.00 C ATOM 243 OE1 GLU A 654 115.550 -12.399 5.522 1.00 0.00 O1- ATOM 244 OE2 GLU A 654 113.739 -11.320 4.901 1.00 0.00 O ATOM 0 H GLU A 654 118.939 -12.867 2.309 1.00 0.00 H new ATOM 0 HA GLU A 654 116.736 -11.605 1.137 1.00 0.00 H new ATOM 0 HB2 GLU A 654 116.762 -12.795 3.322 1.00 0.00 H new ATOM 0 HB3 GLU A 654 117.755 -11.523 4.005 1.00 0.00 H new ATOM 0 HG2 GLU A 654 116.003 -9.939 3.937 1.00 0.00 H new ATOM 0 HG3 GLU A 654 115.080 -10.863 2.768 1.00 0.00 H new ATOM 251 N ALA A 655 119.022 -9.559 2.349 1.00 0.00 N ATOM 252 CA ALA A 655 119.481 -8.176 2.337 1.00 0.00 C ATOM 253 C ALA A 655 119.772 -7.708 0.915 1.00 0.00 C ATOM 254 O ALA A 655 119.510 -6.557 0.564 1.00 0.00 O ATOM 255 CB ALA A 655 120.717 -8.022 3.212 1.00 0.00 C ATOM 0 H ALA A 655 119.655 -10.210 2.814 1.00 0.00 H new ATOM 0 HA ALA A 655 118.685 -7.550 2.741 1.00 0.00 H new ATOM 0 HB1 ALA A 655 121.049 -6.984 3.194 1.00 0.00 H new ATOM 0 HB2 ALA A 655 120.476 -8.308 4.236 1.00 0.00 H new ATOM 0 HB3 ALA A 655 121.513 -8.664 2.834 1.00 0.00 H new ATOM 261 N LEU A 656 120.313 -8.608 0.100 1.00 0.00 N ATOM 262 CA LEU A 656 120.638 -8.288 -1.285 1.00 0.00 C ATOM 263 C LEU A 656 119.386 -7.890 -2.058 1.00 0.00 C ATOM 264 O LEU A 656 119.404 -6.942 -2.843 1.00 0.00 O ATOM 265 CB LEU A 656 121.313 -9.483 -1.962 1.00 0.00 C ATOM 266 CG LEU A 656 122.198 -9.132 -3.159 1.00 0.00 C ATOM 267 CD1 LEU A 656 123.352 -8.241 -2.728 1.00 0.00 C ATOM 268 CD2 LEU A 656 122.719 -10.399 -3.823 1.00 0.00 C ATOM 0 H LEU A 656 120.535 -9.565 0.375 1.00 0.00 H new ATOM 0 HA LEU A 656 121.327 -7.443 -1.285 1.00 0.00 H new ATOM 0 HB2 LEU A 656 121.919 -10.006 -1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 656 120.541 -10.179 -2.291 1.00 0.00 H new ATOM 0 HG LEU A 656 121.596 -8.584 -3.884 1.00 0.00 H new ATOM 0 HD11 LEU A 656 123.970 -8.002 -3.593 1.00 0.00 H new ATOM 0 HD12 LEU A 656 122.959 -7.320 -2.297 1.00 0.00 H new ATOM 0 HD13 LEU A 656 123.955 -8.761 -1.984 1.00 0.00 H new ATOM 0 HD21 LEU A 656 123.347 -10.132 -4.673 1.00 0.00 H new ATOM 0 HD22 LEU A 656 123.305 -10.972 -3.104 1.00 0.00 H new ATOM 0 HD23 LEU A 656 121.878 -11.001 -4.168 1.00 0.00 H new ATOM 280 N GLY A 657 118.297 -8.619 -1.829 1.00 0.00 N ATOM 281 CA GLY A 657 117.052 -8.326 -2.512 1.00 0.00 C ATOM 282 C GLY A 657 116.556 -6.921 -2.231 1.00 0.00 C ATOM 283 O GLY A 657 116.277 -6.156 -3.154 1.00 0.00 O ATOM 0 H GLY A 657 118.256 -9.407 -1.183 1.00 0.00 H new ATOM 0 HA2 GLY A 657 117.191 -8.451 -3.586 1.00 0.00 H new ATOM 0 HA3 GLY A 657 116.293 -9.045 -2.203 1.00 0.00 H new ATOM 287 N ILE A 658 116.446 -6.580 -0.951 1.00 0.00 N ATOM 288 CA ILE A 658 115.981 -5.257 -0.550 1.00 0.00 C ATOM 289 C ILE A 658 116.984 -4.181 -0.951 1.00 0.00 C ATOM 290 O ILE A 658 116.603 -3.095 -1.389 1.00 0.00 O ATOM 291 CB ILE A 658 115.743 -5.180 0.972 1.00 0.00 C ATOM 292 CG1 ILE A 658 114.861 -6.342 1.434 1.00 0.00 C ATOM 293 CG2 ILE A 658 115.111 -3.847 1.344 1.00 0.00 C ATOM 294 CD1 ILE A 658 115.283 -6.929 2.764 1.00 0.00 C ATOM 0 H ILE A 658 116.672 -7.201 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 658 115.036 -5.083 -1.065 1.00 0.00 H new ATOM 0 HB ILE A 658 116.705 -5.257 1.478 1.00 0.00 H new ATOM 0 HG12 ILE A 658 113.830 -5.997 1.509 1.00 0.00 H new ATOM 0 HG13 ILE A 658 114.881 -7.126 0.677 1.00 0.00 H new ATOM 0 HG21 ILE A 658 114.950 -3.809 2.421 1.00 0.00 H new ATOM 0 HG22 ILE A 658 115.774 -3.034 1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 658 114.156 -3.741 0.830 1.00 0.00 H new ATOM 0 HD11 ILE A 658 114.614 -7.748 3.029 1.00 0.00 H new ATOM 0 HD12 ILE A 658 116.304 -7.304 2.689 1.00 0.00 H new ATOM 0 HD13 ILE A 658 115.236 -6.158 3.533 1.00 0.00 H new ATOM 306 N LEU A 659 118.268 -4.490 -0.797 1.00 0.00 N ATOM 307 CA LEU A 659 119.327 -3.549 -1.144 1.00 0.00 C ATOM 308 C LEU A 659 119.308 -3.235 -2.636 1.00 0.00 C ATOM 309 O LEU A 659 119.471 -2.085 -3.040 1.00 0.00 O ATOM 310 CB LEU A 659 120.691 -4.116 -0.746 1.00 0.00 C ATOM 311 CG LEU A 659 121.071 -3.916 0.722 1.00 0.00 C ATOM 312 CD1 LEU A 659 122.186 -4.871 1.120 1.00 0.00 C ATOM 313 CD2 LEU A 659 121.489 -2.475 0.971 1.00 0.00 C ATOM 0 H LEU A 659 118.600 -5.384 -0.435 1.00 0.00 H new ATOM 0 HA LEU A 659 119.152 -2.624 -0.595 1.00 0.00 H new ATOM 0 HB2 LEU A 659 120.702 -5.183 -0.966 1.00 0.00 H new ATOM 0 HB3 LEU A 659 121.456 -3.654 -1.370 1.00 0.00 H new ATOM 0 HG LEU A 659 120.197 -4.133 1.337 1.00 0.00 H new ATOM 0 HD11 LEU A 659 122.443 -4.714 2.168 1.00 0.00 H new ATOM 0 HD12 LEU A 659 121.852 -5.899 0.978 1.00 0.00 H new ATOM 0 HD13 LEU A 659 123.063 -4.685 0.500 1.00 0.00 H new ATOM 0 HD21 LEU A 659 121.756 -2.350 2.020 1.00 0.00 H new ATOM 0 HD22 LEU A 659 122.349 -2.232 0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 659 120.662 -1.809 0.725 1.00 0.00 H new ATOM 325 N GLN A 660 119.112 -4.266 -3.451 1.00 0.00 N ATOM 326 CA GLN A 660 119.073 -4.100 -4.900 1.00 0.00 C ATOM 327 C GLN A 660 117.970 -3.129 -5.308 1.00 0.00 C ATOM 328 O GLN A 660 118.177 -2.258 -6.153 1.00 0.00 O ATOM 329 CB GLN A 660 118.859 -5.451 -5.585 1.00 0.00 C ATOM 330 CG GLN A 660 120.152 -6.144 -5.983 1.00 0.00 C ATOM 331 CD GLN A 660 119.958 -7.136 -7.114 1.00 0.00 C ATOM 332 OE1 GLN A 660 119.081 -7.998 -7.055 1.00 0.00 O ATOM 333 NE2 GLN A 660 120.780 -7.021 -8.150 1.00 0.00 N ATOM 0 H GLN A 660 118.978 -5.226 -3.133 1.00 0.00 H new ATOM 0 HA GLN A 660 120.031 -3.688 -5.218 1.00 0.00 H new ATOM 0 HB2 GLN A 660 118.298 -6.103 -4.916 1.00 0.00 H new ATOM 0 HB3 GLN A 660 118.246 -5.305 -6.475 1.00 0.00 H new ATOM 0 HG2 GLN A 660 120.884 -5.394 -6.284 1.00 0.00 H new ATOM 0 HG3 GLN A 660 120.564 -6.662 -5.117 1.00 0.00 H new ATOM 0 HE21 GLN A 660 121.493 -6.291 -8.157 1.00 0.00 H new ATOM 0 HE22 GLN A 660 120.699 -7.662 -8.939 1.00 0.00 H new ATOM 342 N SER A 661 116.798 -3.284 -4.700 1.00 0.00 N ATOM 343 CA SER A 661 115.661 -2.420 -4.998 1.00 0.00 C ATOM 344 C SER A 661 115.996 -0.961 -4.705 1.00 0.00 C ATOM 345 O SER A 661 115.490 -0.053 -5.364 1.00 0.00 O ATOM 346 CB SER A 661 114.438 -2.850 -4.185 1.00 0.00 C ATOM 347 OG SER A 661 113.704 -3.856 -4.862 1.00 0.00 O ATOM 0 H SER A 661 116.611 -4.000 -3.998 1.00 0.00 H new ATOM 0 HA SER A 661 115.432 -2.515 -6.059 1.00 0.00 H new ATOM 0 HB2 SER A 661 114.757 -3.221 -3.211 1.00 0.00 H new ATOM 0 HB3 SER A 661 113.797 -1.988 -4.003 1.00 0.00 H new ATOM 0 HG SER A 661 112.929 -4.115 -4.321 1.00 0.00 H new ATOM 353 N PHE A 662 116.851 -0.745 -3.710 1.00 0.00 N ATOM 354 CA PHE A 662 117.255 0.603 -3.328 1.00 0.00 C ATOM 355 C PHE A 662 118.194 1.204 -4.369 1.00 0.00 C ATOM 356 O PHE A 662 118.219 2.419 -4.569 1.00 0.00 O ATOM 357 CB PHE A 662 117.936 0.585 -1.959 1.00 0.00 C ATOM 358 CG PHE A 662 118.191 1.955 -1.397 1.00 0.00 C ATOM 359 CD1 PHE A 662 117.219 2.603 -0.650 1.00 0.00 C ATOM 360 CD2 PHE A 662 119.401 2.593 -1.615 1.00 0.00 C ATOM 361 CE1 PHE A 662 117.451 3.863 -0.132 1.00 0.00 C ATOM 362 CE2 PHE A 662 119.638 3.854 -1.099 1.00 0.00 C ATOM 363 CZ PHE A 662 118.663 4.490 -0.356 1.00 0.00 C ATOM 0 H PHE A 662 117.277 -1.486 -3.154 1.00 0.00 H new ATOM 0 HA PHE A 662 116.360 1.222 -3.272 1.00 0.00 H new ATOM 0 HB2 PHE A 662 117.315 0.025 -1.261 1.00 0.00 H new ATOM 0 HB3 PHE A 662 118.884 0.053 -2.041 1.00 0.00 H new ATOM 0 HD1 PHE A 662 116.271 2.118 -0.471 1.00 0.00 H new ATOM 0 HD2 PHE A 662 120.168 2.100 -2.194 1.00 0.00 H new ATOM 0 HE1 PHE A 662 116.686 4.358 0.448 1.00 0.00 H new ATOM 0 HE2 PHE A 662 120.585 4.341 -1.277 1.00 0.00 H new ATOM 0 HZ PHE A 662 118.847 5.474 0.049 1.00 0.00 H new ATOM 373 N ILE A 663 118.964 0.346 -5.031 1.00 0.00 N ATOM 374 CA ILE A 663 119.904 0.794 -6.052 1.00 0.00 C ATOM 375 C ILE A 663 119.184 1.114 -7.358 1.00 0.00 C ATOM 376 O ILE A 663 119.584 2.016 -8.094 1.00 0.00 O ATOM 377 CB ILE A 663 120.987 -0.271 -6.323 1.00 0.00 C ATOM 378 CG1 ILE A 663 121.618 -0.735 -5.010 1.00 0.00 C ATOM 379 CG2 ILE A 663 122.050 0.280 -7.262 1.00 0.00 C ATOM 380 CD1 ILE A 663 122.313 -2.074 -5.114 1.00 0.00 C ATOM 0 H ILE A 663 118.955 -0.663 -4.879 1.00 0.00 H new ATOM 0 HA ILE A 663 120.380 1.698 -5.671 1.00 0.00 H new ATOM 0 HB ILE A 663 120.517 -1.130 -6.802 1.00 0.00 H new ATOM 0 HG12 ILE A 663 122.337 0.014 -4.677 1.00 0.00 H new ATOM 0 HG13 ILE A 663 120.844 -0.795 -4.245 1.00 0.00 H new ATOM 0 HG21 ILE A 663 122.807 -0.483 -7.443 1.00 0.00 H new ATOM 0 HG22 ILE A 663 121.588 0.565 -8.207 1.00 0.00 H new ATOM 0 HG23 ILE A 663 122.518 1.154 -6.809 1.00 0.00 H new ATOM 0 HD11 ILE A 663 122.737 -2.340 -4.146 1.00 0.00 H new ATOM 0 HD12 ILE A 663 121.593 -2.835 -5.416 1.00 0.00 H new ATOM 0 HD13 ILE A 663 123.110 -2.014 -5.855 1.00 0.00 H new ATOM 392 N GLN A 664 118.120 0.369 -7.638 1.00 0.00 N ATOM 393 CA GLN A 664 117.343 0.574 -8.855 1.00 0.00 C ATOM 394 C GLN A 664 116.471 1.820 -8.745 1.00 0.00 C ATOM 395 O GLN A 664 116.196 2.489 -9.740 1.00 0.00 O ATOM 396 CB GLN A 664 116.470 -0.651 -9.139 1.00 0.00 C ATOM 397 CG GLN A 664 117.259 -1.943 -9.270 1.00 0.00 C ATOM 398 CD GLN A 664 118.220 -1.922 -10.443 1.00 0.00 C ATOM 399 OE1 GLN A 664 119.128 -1.094 -10.502 1.00 0.00 O ATOM 400 NE2 GLN A 664 118.024 -2.839 -11.385 1.00 0.00 N ATOM 0 H GLN A 664 117.776 -0.382 -7.039 1.00 0.00 H new ATOM 0 HA GLN A 664 118.041 0.716 -9.680 1.00 0.00 H new ATOM 0 HB2 GLN A 664 115.740 -0.760 -8.337 1.00 0.00 H new ATOM 0 HB3 GLN A 664 115.910 -0.482 -10.059 1.00 0.00 H new ATOM 0 HG2 GLN A 664 117.817 -2.118 -8.350 1.00 0.00 H new ATOM 0 HG3 GLN A 664 116.567 -2.777 -9.387 1.00 0.00 H new ATOM 0 HE21 GLN A 664 117.258 -3.507 -11.295 1.00 0.00 H new ATOM 0 HE22 GLN A 664 118.640 -2.875 -12.198 1.00 0.00 H new ATOM 409 N ASP A 665 116.036 2.124 -7.526 1.00 0.00 N ATOM 410 CA ASP A 665 115.193 3.290 -7.285 1.00 0.00 C ATOM 411 C ASP A 665 116.040 4.526 -6.999 1.00 0.00 C ATOM 412 O ASP A 665 116.034 5.485 -7.772 1.00 0.00 O ATOM 413 CB ASP A 665 114.245 3.025 -6.113 1.00 0.00 C ATOM 414 CG ASP A 665 113.137 2.057 -6.472 1.00 0.00 C ATOM 415 OD1 ASP A 665 113.354 0.833 -6.345 1.00 0.00 O1- ATOM 416 OD2 ASP A 665 112.052 2.520 -6.882 1.00 0.00 O ATOM 0 H ASP A 665 116.253 1.580 -6.691 1.00 0.00 H new ATOM 0 HA ASP A 665 114.606 3.475 -8.185 1.00 0.00 H new ATOM 0 HB2 ASP A 665 114.814 2.626 -5.273 1.00 0.00 H new ATOM 0 HB3 ASP A 665 113.807 3.967 -5.783 1.00 0.00 H new ATOM 421 N VAL A 666 116.765 4.498 -5.887 1.00 0.00 N ATOM 422 CA VAL A 666 117.616 5.616 -5.501 1.00 0.00 C ATOM 423 C VAL A 666 118.816 5.742 -6.430 1.00 0.00 C ATOM 424 O VAL A 666 119.031 6.787 -7.046 1.00 0.00 O ATOM 425 CB VAL A 666 118.118 5.466 -4.051 1.00 0.00 C ATOM 426 CG1 VAL A 666 118.830 6.731 -3.598 1.00 0.00 C ATOM 427 CG2 VAL A 666 116.962 5.129 -3.116 1.00 0.00 C ATOM 0 H VAL A 666 116.780 3.712 -5.237 1.00 0.00 H new ATOM 0 HA VAL A 666 117.006 6.516 -5.576 1.00 0.00 H new ATOM 0 HB VAL A 666 118.833 4.644 -4.017 1.00 0.00 H new ATOM 0 HG11 VAL A 666 119.177 6.606 -2.572 1.00 0.00 H new ATOM 0 HG12 VAL A 666 119.683 6.921 -4.249 1.00 0.00 H new ATOM 0 HG13 VAL A 666 118.141 7.574 -3.647 1.00 0.00 H new ATOM 0 HG21 VAL A 666 117.336 5.027 -2.097 1.00 0.00 H new ATOM 0 HG22 VAL A 666 116.220 5.927 -3.152 1.00 0.00 H new ATOM 0 HG23 VAL A 666 116.502 4.192 -3.429 1.00 0.00 H new ATOM 437 N GLY A 667 119.598 4.672 -6.529 1.00 0.00 N ATOM 438 CA GLY A 667 120.770 4.683 -7.386 1.00 0.00 C ATOM 439 C GLY A 667 121.996 4.115 -6.699 1.00 0.00 C ATOM 440 O GLY A 667 122.091 2.907 -6.485 1.00 0.00 O ATOM 0 H GLY A 667 119.441 3.796 -6.030 1.00 0.00 H new ATOM 0 HA2 GLY A 667 120.563 4.106 -8.287 1.00 0.00 H new ATOM 0 HA3 GLY A 667 120.976 5.706 -7.702 1.00 0.00 H new ATOM 444 N LEU A 668 122.935 4.989 -6.353 1.00 0.00 N ATOM 445 CA LEU A 668 124.162 4.566 -5.686 1.00 0.00 C ATOM 446 C LEU A 668 124.885 5.760 -5.068 1.00 0.00 C ATOM 447 O LEU A 668 126.113 5.778 -4.986 1.00 0.00 O ATOM 448 CB LEU A 668 125.084 3.848 -6.676 1.00 0.00 C ATOM 449 CG LEU A 668 125.629 2.503 -6.194 1.00 0.00 C ATOM 450 CD1 LEU A 668 126.367 1.793 -7.319 1.00 0.00 C ATOM 451 CD2 LEU A 668 126.543 2.699 -4.995 1.00 0.00 C ATOM 0 H LEU A 668 122.871 5.993 -6.523 1.00 0.00 H new ATOM 0 HA LEU A 668 123.893 3.876 -4.886 1.00 0.00 H new ATOM 0 HB2 LEU A 668 124.539 3.690 -7.607 1.00 0.00 H new ATOM 0 HB3 LEU A 668 125.925 4.502 -6.906 1.00 0.00 H new ATOM 0 HG LEU A 668 124.789 1.879 -5.888 1.00 0.00 H new ATOM 0 HD11 LEU A 668 126.748 0.838 -6.958 1.00 0.00 H new ATOM 0 HD12 LEU A 668 125.684 1.620 -8.150 1.00 0.00 H new ATOM 0 HD13 LEU A 668 127.199 2.412 -7.656 1.00 0.00 H new ATOM 0 HD21 LEU A 668 126.922 1.732 -4.665 1.00 0.00 H new ATOM 0 HD22 LEU A 668 127.379 3.340 -5.276 1.00 0.00 H new ATOM 0 HD23 LEU A 668 125.984 3.166 -4.184 1.00 0.00 H new ATOM 463 N TYR A 669 124.115 6.752 -4.634 1.00 0.00 N ATOM 464 CA TYR A 669 124.682 7.948 -4.023 1.00 0.00 C ATOM 465 C TYR A 669 123.795 8.449 -2.885 1.00 0.00 C ATOM 466 O TYR A 669 123.344 9.597 -2.895 1.00 0.00 O ATOM 467 CB TYR A 669 124.861 9.047 -5.072 1.00 0.00 C ATOM 468 CG TYR A 669 125.428 8.549 -6.384 1.00 0.00 C ATOM 469 CD1 TYR A 669 126.800 8.510 -6.600 1.00 0.00 C ATOM 470 CD2 TYR A 669 124.590 8.119 -7.406 1.00 0.00 C ATOM 471 CE1 TYR A 669 127.322 8.055 -7.796 1.00 0.00 C ATOM 472 CE2 TYR A 669 125.104 7.663 -8.605 1.00 0.00 C ATOM 473 CZ TYR A 669 126.469 7.633 -8.795 1.00 0.00 C ATOM 474 OH TYR A 669 126.984 7.180 -9.987 1.00 0.00 O ATOM 0 H TYR A 669 123.097 6.751 -4.694 1.00 0.00 H new ATOM 0 HA TYR A 669 125.658 7.689 -3.611 1.00 0.00 H new ATOM 0 HB2 TYR A 669 123.897 9.519 -5.259 1.00 0.00 H new ATOM 0 HB3 TYR A 669 125.520 9.817 -4.670 1.00 0.00 H new ATOM 0 HD1 TYR A 669 127.470 8.841 -5.820 1.00 0.00 H new ATOM 0 HD2 TYR A 669 123.520 8.142 -7.261 1.00 0.00 H new ATOM 0 HE1 TYR A 669 128.391 8.030 -7.948 1.00 0.00 H new ATOM 0 HE2 TYR A 669 124.440 7.332 -9.389 1.00 0.00 H new ATOM 0 HH TYR A 669 126.250 6.920 -10.582 1.00 0.00 H new ATOM 484 N PRO A 670 123.530 7.593 -1.882 1.00 0.00 N ATOM 485 CA PRO A 670 122.694 7.955 -0.736 1.00 0.00 C ATOM 486 C PRO A 670 123.387 8.935 0.204 1.00 0.00 C ATOM 487 O PRO A 670 124.539 9.311 -0.016 1.00 0.00 O ATOM 488 CB PRO A 670 122.459 6.617 -0.033 1.00 0.00 C ATOM 489 CG PRO A 670 123.643 5.789 -0.398 1.00 0.00 C ATOM 490 CD PRO A 670 124.027 6.206 -1.791 1.00 0.00 C ATOM 0 HA PRO A 670 121.778 8.459 -1.044 1.00 0.00 H new ATOM 0 HB2 PRO A 670 122.382 6.744 1.047 1.00 0.00 H new ATOM 0 HB3 PRO A 670 121.531 6.151 -0.366 1.00 0.00 H new ATOM 0 HG2 PRO A 670 124.464 5.954 0.299 1.00 0.00 H new ATOM 0 HG3 PRO A 670 123.402 4.727 -0.361 1.00 0.00 H new ATOM 0 HD2 PRO A 670 125.105 6.155 -1.943 1.00 0.00 H new ATOM 0 HD3 PRO A 670 123.568 5.565 -2.543 1.00 0.00 H new ATOM 498 N ASP A 671 122.679 9.345 1.251 1.00 0.00 N ATOM 499 CA ASP A 671 123.226 10.282 2.226 1.00 0.00 C ATOM 500 C ASP A 671 123.325 9.634 3.602 1.00 0.00 C ATOM 501 O ASP A 671 122.864 8.512 3.807 1.00 0.00 O ATOM 502 CB ASP A 671 122.356 11.540 2.299 1.00 0.00 C ATOM 503 CG ASP A 671 122.972 12.710 1.556 1.00 0.00 C ATOM 504 OD1 ASP A 671 124.004 13.233 2.025 1.00 0.00 O1- ATOM 505 OD2 ASP A 671 122.419 13.102 0.507 1.00 0.00 O ATOM 0 H ASP A 671 121.725 9.043 1.446 1.00 0.00 H new ATOM 0 HA ASP A 671 124.229 10.563 1.904 1.00 0.00 H new ATOM 0 HB2 ASP A 671 121.373 11.324 1.881 1.00 0.00 H new ATOM 0 HB3 ASP A 671 122.205 11.814 3.343 1.00 0.00 H new ATOM 510 N GLU A 672 123.932 10.347 4.546 1.00 0.00 N ATOM 511 CA GLU A 672 124.094 9.842 5.904 1.00 0.00 C ATOM 512 C GLU A 672 122.743 9.495 6.524 1.00 0.00 C ATOM 513 O GLU A 672 122.646 8.603 7.367 1.00 0.00 O ATOM 514 CB GLU A 672 124.814 10.875 6.773 1.00 0.00 C ATOM 515 CG GLU A 672 126.214 11.208 6.284 1.00 0.00 C ATOM 516 CD GLU A 672 127.260 10.239 6.801 1.00 0.00 C ATOM 517 OE1 GLU A 672 127.043 9.653 7.883 1.00 0.00 O ATOM 518 OE2 GLU A 672 128.294 10.064 6.125 1.00 0.00 O1- ATOM 0 H GLU A 672 124.320 11.278 4.394 1.00 0.00 H new ATOM 0 HA GLU A 672 124.695 8.934 5.855 1.00 0.00 H new ATOM 0 HB2 GLU A 672 124.221 11.789 6.803 1.00 0.00 H new ATOM 0 HB3 GLU A 672 124.874 10.500 7.795 1.00 0.00 H new ATOM 0 HG2 GLU A 672 126.225 11.201 5.194 1.00 0.00 H new ATOM 0 HG3 GLU A 672 126.474 12.219 6.599 1.00 0.00 H new ATOM 525 N GLU A 673 121.702 10.204 6.099 1.00 0.00 N ATOM 526 CA GLU A 673 120.358 9.969 6.613 1.00 0.00 C ATOM 527 C GLU A 673 119.768 8.691 6.026 1.00 0.00 C ATOM 528 O GLU A 673 118.981 8.001 6.678 1.00 0.00 O ATOM 529 CB GLU A 673 119.449 11.157 6.290 1.00 0.00 C ATOM 530 CG GLU A 673 118.155 11.168 7.088 1.00 0.00 C ATOM 531 CD GLU A 673 117.413 12.485 6.974 1.00 0.00 C ATOM 532 OE1 GLU A 673 118.077 13.541 6.946 1.00 0.00 O1- ATOM 533 OE2 GLU A 673 116.165 12.459 6.915 1.00 0.00 O ATOM 0 H GLU A 673 121.763 10.945 5.401 1.00 0.00 H new ATOM 0 HA GLU A 673 120.425 9.855 7.695 1.00 0.00 H new ATOM 0 HB2 GLU A 673 119.992 12.082 6.482 1.00 0.00 H new ATOM 0 HB3 GLU A 673 119.210 11.142 5.227 1.00 0.00 H new ATOM 0 HG2 GLU A 673 117.511 10.361 6.740 1.00 0.00 H new ATOM 0 HG3 GLU A 673 118.377 10.969 8.137 1.00 0.00 H new ATOM 540 N ALA A 674 120.151 8.378 4.792 1.00 0.00 N ATOM 541 CA ALA A 674 119.661 7.182 4.119 1.00 0.00 C ATOM 542 C ALA A 674 120.309 5.926 4.688 1.00 0.00 C ATOM 543 O ALA A 674 119.641 4.915 4.903 1.00 0.00 O ATOM 544 CB ALA A 674 119.916 7.278 2.622 1.00 0.00 C ATOM 0 H ALA A 674 120.800 8.937 4.238 1.00 0.00 H new ATOM 0 HA ALA A 674 118.587 7.113 4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 674 119.545 6.378 2.131 1.00 0.00 H new ATOM 0 HB2 ALA A 674 119.399 8.150 2.220 1.00 0.00 H new ATOM 0 HB3 ALA A 674 120.986 7.375 2.441 1.00 0.00 H new ATOM 550 N ILE A 675 121.613 5.996 4.930 1.00 0.00 N ATOM 551 CA ILE A 675 122.351 4.863 5.476 1.00 0.00 C ATOM 552 C ILE A 675 121.902 4.551 6.900 1.00 0.00 C ATOM 553 O ILE A 675 121.909 3.396 7.324 1.00 0.00 O ATOM 554 CB ILE A 675 123.870 5.127 5.475 1.00 0.00 C ATOM 555 CG1 ILE A 675 124.332 5.580 4.088 1.00 0.00 C ATOM 556 CG2 ILE A 675 124.628 3.879 5.908 1.00 0.00 C ATOM 557 CD1 ILE A 675 125.815 5.867 4.009 1.00 0.00 C ATOM 0 H ILE A 675 122.181 6.825 4.757 1.00 0.00 H new ATOM 0 HA ILE A 675 122.139 4.008 4.834 1.00 0.00 H new ATOM 0 HB ILE A 675 124.083 5.924 6.188 1.00 0.00 H new ATOM 0 HG12 ILE A 675 124.080 4.809 3.360 1.00 0.00 H new ATOM 0 HG13 ILE A 675 123.781 6.477 3.805 1.00 0.00 H new ATOM 0 HG21 ILE A 675 125.699 4.083 5.902 1.00 0.00 H new ATOM 0 HG22 ILE A 675 124.319 3.596 6.914 1.00 0.00 H new ATOM 0 HG23 ILE A 675 124.410 3.063 5.219 1.00 0.00 H new ATOM 0 HD11 ILE A 675 126.071 6.183 2.998 1.00 0.00 H new ATOM 0 HD12 ILE A 675 126.070 6.660 4.712 1.00 0.00 H new ATOM 0 HD13 ILE A 675 126.374 4.966 4.260 1.00 0.00 H new ATOM 569 N GLN A 676 121.511 5.590 7.632 1.00 0.00 N ATOM 570 CA GLN A 676 121.059 5.426 9.010 1.00 0.00 C ATOM 571 C GLN A 676 119.746 4.651 9.064 1.00 0.00 C ATOM 572 O GLN A 676 119.550 3.804 9.937 1.00 0.00 O ATOM 573 CB GLN A 676 120.886 6.792 9.676 1.00 0.00 C ATOM 574 CG GLN A 676 122.120 7.262 10.429 1.00 0.00 C ATOM 575 CD GLN A 676 121.924 8.611 11.089 1.00 0.00 C ATOM 576 OE1 GLN A 676 120.811 9.139 11.130 1.00 0.00 O ATOM 577 NE2 GLN A 676 123.005 9.179 11.610 1.00 0.00 N ATOM 0 H GLN A 676 121.498 6.553 7.295 1.00 0.00 H new ATOM 0 HA GLN A 676 121.817 4.858 9.550 1.00 0.00 H new ATOM 0 HB2 GLN A 676 120.633 7.529 8.914 1.00 0.00 H new ATOM 0 HB3 GLN A 676 120.044 6.746 10.367 1.00 0.00 H new ATOM 0 HG2 GLN A 676 122.380 6.525 11.189 1.00 0.00 H new ATOM 0 HG3 GLN A 676 122.962 7.319 9.739 1.00 0.00 H new ATOM 0 HE21 GLN A 676 123.907 8.706 11.553 1.00 0.00 H new ATOM 0 HE22 GLN A 676 122.933 10.088 12.067 1.00 0.00 H new ATOM 586 N THR A 677 118.852 4.944 8.125 1.00 0.00 N ATOM 587 CA THR A 677 117.558 4.273 8.068 1.00 0.00 C ATOM 588 C THR A 677 117.705 2.835 7.580 1.00 0.00 C ATOM 589 O THR A 677 116.968 1.946 8.007 1.00 0.00 O ATOM 590 CB THR A 677 116.579 5.019 7.141 1.00 0.00 C ATOM 591 OG1 THR A 677 116.708 6.433 7.326 1.00 0.00 O ATOM 592 CG2 THR A 677 115.144 4.594 7.418 1.00 0.00 C ATOM 0 H THR A 677 118.999 5.640 7.394 1.00 0.00 H new ATOM 0 HA THR A 677 117.158 4.271 9.082 1.00 0.00 H new ATOM 0 HB THR A 677 116.825 4.766 6.110 1.00 0.00 H new ATOM 0 HG1 THR A 677 117.522 6.748 6.880 1.00 0.00 H new ATOM 0 HG21 THR A 677 114.470 5.133 6.752 1.00 0.00 H new ATOM 0 HG22 THR A 677 115.042 3.522 7.247 1.00 0.00 H new ATOM 0 HG23 THR A 677 114.890 4.822 8.453 1.00 0.00 H new ATOM 600 N LEU A 678 118.661 2.613 6.685 1.00 0.00 N ATOM 601 CA LEU A 678 118.904 1.283 6.140 1.00 0.00 C ATOM 602 C LEU A 678 119.612 0.397 7.161 1.00 0.00 C ATOM 603 O LEU A 678 119.419 -0.818 7.182 1.00 0.00 O ATOM 604 CB LEU A 678 119.743 1.378 4.862 1.00 0.00 C ATOM 605 CG LEU A 678 118.936 1.418 3.562 1.00 0.00 C ATOM 606 CD1 LEU A 678 118.450 2.830 3.280 1.00 0.00 C ATOM 607 CD2 LEU A 678 119.772 0.898 2.403 1.00 0.00 C ATOM 0 H LEU A 678 119.280 3.337 6.322 1.00 0.00 H new ATOM 0 HA LEU A 678 117.940 0.834 5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 678 120.361 2.274 4.916 1.00 0.00 H new ATOM 0 HB3 LEU A 678 120.421 0.525 4.826 1.00 0.00 H new ATOM 0 HG LEU A 678 118.065 0.773 3.675 1.00 0.00 H new ATOM 0 HD11 LEU A 678 117.878 2.839 2.352 1.00 0.00 H new ATOM 0 HD12 LEU A 678 117.816 3.167 4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 678 119.307 3.497 3.185 1.00 0.00 H new ATOM 0 HD21 LEU A 678 119.184 0.933 1.486 1.00 0.00 H new ATOM 0 HD22 LEU A 678 120.661 1.519 2.288 1.00 0.00 H new ATOM 0 HD23 LEU A 678 120.071 -0.131 2.603 1.00 0.00 H new ATOM 619 N SER A 679 120.430 1.015 8.007 1.00 0.00 N ATOM 620 CA SER A 679 121.167 0.283 9.030 1.00 0.00 C ATOM 621 C SER A 679 120.220 -0.272 10.091 1.00 0.00 C ATOM 622 O SER A 679 120.343 -1.426 10.503 1.00 0.00 O ATOM 623 CB SER A 679 122.210 1.189 9.685 1.00 0.00 C ATOM 624 OG SER A 679 122.688 0.627 10.896 1.00 0.00 O ATOM 0 H SER A 679 120.599 2.021 8.004 1.00 0.00 H new ATOM 0 HA SER A 679 121.674 -0.553 8.548 1.00 0.00 H new ATOM 0 HB2 SER A 679 123.043 1.344 8.999 1.00 0.00 H new ATOM 0 HB3 SER A 679 121.773 2.168 9.883 1.00 0.00 H new ATOM 0 HG SER A 679 122.785 -0.343 10.791 1.00 0.00 H new ATOM 630 N ALA A 680 119.279 0.556 10.530 1.00 0.00 N ATOM 631 CA ALA A 680 118.314 0.148 11.543 1.00 0.00 C ATOM 632 C ALA A 680 117.309 -0.851 10.975 1.00 0.00 C ATOM 633 O ALA A 680 116.951 -1.827 11.634 1.00 0.00 O ATOM 634 CB ALA A 680 117.592 1.364 12.104 1.00 0.00 C ATOM 0 H ALA A 680 119.164 1.514 10.200 1.00 0.00 H new ATOM 0 HA ALA A 680 118.858 -0.343 12.350 1.00 0.00 H new ATOM 0 HB1 ALA A 680 116.874 1.044 12.860 1.00 0.00 H new ATOM 0 HB2 ALA A 680 118.317 2.041 12.556 1.00 0.00 H new ATOM 0 HB3 ALA A 680 117.067 1.879 11.299 1.00 0.00 H new ATOM 640 N GLN A 681 116.861 -0.599 9.749 1.00 0.00 N ATOM 641 CA GLN A 681 115.897 -1.477 9.094 1.00 0.00 C ATOM 642 C GLN A 681 116.457 -2.888 8.947 1.00 0.00 C ATOM 643 O GLN A 681 115.904 -3.847 9.484 1.00 0.00 O ATOM 644 CB GLN A 681 115.519 -0.920 7.721 1.00 0.00 C ATOM 645 CG GLN A 681 114.317 -1.605 7.096 1.00 0.00 C ATOM 646 CD GLN A 681 114.688 -2.468 5.906 1.00 0.00 C ATOM 647 OE1 GLN A 681 114.410 -3.667 5.882 1.00 0.00 O ATOM 648 NE2 GLN A 681 115.323 -1.860 4.910 1.00 0.00 N ATOM 0 H GLN A 681 117.149 0.204 9.190 1.00 0.00 H new ATOM 0 HA GLN A 681 115.004 -1.524 9.718 1.00 0.00 H new ATOM 0 HB2 GLN A 681 115.311 0.146 7.816 1.00 0.00 H new ATOM 0 HB3 GLN A 681 116.373 -1.020 7.050 1.00 0.00 H new ATOM 0 HG2 GLN A 681 113.824 -2.222 7.847 1.00 0.00 H new ATOM 0 HG3 GLN A 681 113.597 -0.850 6.781 1.00 0.00 H new ATOM 0 HE21 GLN A 681 115.533 -0.864 4.972 1.00 0.00 H new ATOM 0 HE22 GLN A 681 115.600 -2.389 4.083 1.00 0.00 H new ATOM 657 N LEU A 682 117.560 -3.006 8.213 1.00 0.00 N ATOM 658 CA LEU A 682 118.196 -4.301 7.994 1.00 0.00 C ATOM 659 C LEU A 682 118.929 -4.780 9.246 1.00 0.00 C ATOM 660 O LEU A 682 119.360 -5.932 9.319 1.00 0.00 O ATOM 661 CB LEU A 682 119.175 -4.216 6.821 1.00 0.00 C ATOM 662 CG LEU A 682 118.527 -4.212 5.435 1.00 0.00 C ATOM 663 CD1 LEU A 682 119.318 -3.334 4.478 1.00 0.00 C ATOM 664 CD2 LEU A 682 118.420 -5.631 4.896 1.00 0.00 C ATOM 0 H LEU A 682 118.031 -2.222 7.761 1.00 0.00 H new ATOM 0 HA LEU A 682 117.413 -5.022 7.761 1.00 0.00 H new ATOM 0 HB2 LEU A 682 119.770 -3.309 6.930 1.00 0.00 H new ATOM 0 HB3 LEU A 682 119.864 -5.059 6.881 1.00 0.00 H new ATOM 0 HG LEU A 682 117.522 -3.800 5.524 1.00 0.00 H new ATOM 0 HD11 LEU A 682 118.842 -3.344 3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 682 119.344 -2.313 4.859 1.00 0.00 H new ATOM 0 HD13 LEU A 682 120.335 -3.715 4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 682 117.957 -5.612 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 682 119.416 -6.068 4.821 1.00 0.00 H new ATOM 0 HD23 LEU A 682 117.810 -6.232 5.571 1.00 0.00 H new ATOM 676 N ASP A 683 119.069 -3.894 10.231 1.00 0.00 N ATOM 677 CA ASP A 683 119.752 -4.235 11.475 1.00 0.00 C ATOM 678 C ASP A 683 121.229 -4.516 11.226 1.00 0.00 C ATOM 679 O ASP A 683 121.847 -5.319 11.926 1.00 0.00 O ATOM 680 CB ASP A 683 119.092 -5.450 12.132 1.00 0.00 C ATOM 681 CG ASP A 683 119.224 -5.434 13.642 1.00 0.00 C ATOM 682 OD1 ASP A 683 120.370 -5.455 14.138 1.00 0.00 O1- ATOM 683 OD2 ASP A 683 118.182 -5.400 14.329 1.00 0.00 O ATOM 0 H ASP A 683 118.719 -2.937 10.191 1.00 0.00 H new ATOM 0 HA ASP A 683 119.672 -3.381 12.148 1.00 0.00 H new ATOM 0 HB2 ASP A 683 118.036 -5.476 11.863 1.00 0.00 H new ATOM 0 HB3 ASP A 683 119.544 -6.361 11.740 1.00 0.00 H new ATOM 688 N LEU A 684 121.792 -3.849 10.223 1.00 0.00 N ATOM 689 CA LEU A 684 123.198 -4.025 9.878 1.00 0.00 C ATOM 690 C LEU A 684 123.981 -2.738 10.130 1.00 0.00 C ATOM 691 O LEU A 684 123.471 -1.640 9.906 1.00 0.00 O ATOM 692 CB LEU A 684 123.335 -4.442 8.413 1.00 0.00 C ATOM 693 CG LEU A 684 122.977 -5.901 8.119 1.00 0.00 C ATOM 694 CD1 LEU A 684 122.636 -6.080 6.649 1.00 0.00 C ATOM 695 CD2 LEU A 684 124.120 -6.820 8.521 1.00 0.00 C ATOM 0 H LEU A 684 121.295 -3.181 9.634 1.00 0.00 H new ATOM 0 HA LEU A 684 123.610 -4.811 10.511 1.00 0.00 H new ATOM 0 HB2 LEU A 684 122.698 -3.798 7.807 1.00 0.00 H new ATOM 0 HB3 LEU A 684 124.362 -4.265 8.095 1.00 0.00 H new ATOM 0 HG LEU A 684 122.099 -6.167 8.708 1.00 0.00 H new ATOM 0 HD11 LEU A 684 122.384 -7.123 6.458 1.00 0.00 H new ATOM 0 HD12 LEU A 684 121.785 -5.449 6.393 1.00 0.00 H new ATOM 0 HD13 LEU A 684 123.494 -5.797 6.039 1.00 0.00 H new ATOM 0 HD21 LEU A 684 123.849 -7.854 8.305 1.00 0.00 H new ATOM 0 HD22 LEU A 684 125.015 -6.555 7.959 1.00 0.00 H new ATOM 0 HD23 LEU A 684 124.316 -6.711 9.588 1.00 0.00 H new ATOM 707 N PRO A 685 125.235 -2.853 10.602 1.00 0.00 N ATOM 708 CA PRO A 685 126.082 -1.690 10.880 1.00 0.00 C ATOM 709 C PRO A 685 126.247 -0.789 9.661 1.00 0.00 C ATOM 710 O PRO A 685 125.643 -1.030 8.614 1.00 0.00 O ATOM 711 CB PRO A 685 127.433 -2.300 11.283 1.00 0.00 C ATOM 712 CG PRO A 685 127.375 -3.723 10.837 1.00 0.00 C ATOM 713 CD PRO A 685 125.928 -4.116 10.896 1.00 0.00 C ATOM 0 HA PRO A 685 125.647 -1.054 11.651 1.00 0.00 H new ATOM 0 HB2 PRO A 685 128.260 -1.773 10.807 1.00 0.00 H new ATOM 0 HB3 PRO A 685 127.589 -2.232 12.360 1.00 0.00 H new ATOM 0 HG2 PRO A 685 127.768 -3.831 9.826 1.00 0.00 H new ATOM 0 HG3 PRO A 685 127.979 -4.360 11.484 1.00 0.00 H new ATOM 0 HD2 PRO A 685 125.689 -4.888 10.165 1.00 0.00 H new ATOM 0 HD3 PRO A 685 125.655 -4.509 11.876 1.00 0.00 H new ATOM 721 N LYS A 686 127.064 0.248 9.801 1.00 0.00 N ATOM 722 CA LYS A 686 127.303 1.186 8.711 1.00 0.00 C ATOM 723 C LYS A 686 128.395 0.676 7.776 1.00 0.00 C ATOM 724 O LYS A 686 128.230 0.677 6.556 1.00 0.00 O ATOM 725 CB LYS A 686 127.695 2.556 9.267 1.00 0.00 C ATOM 726 CG LYS A 686 126.508 3.467 9.537 1.00 0.00 C ATOM 727 CD LYS A 686 125.866 3.163 10.881 1.00 0.00 C ATOM 728 CE LYS A 686 125.479 4.436 11.616 1.00 0.00 C ATOM 729 NZ LYS A 686 124.253 5.055 11.043 1.00 0.00 N1+ ATOM 0 H LYS A 686 127.572 0.461 10.659 1.00 0.00 H new ATOM 0 HA LYS A 686 126.379 1.280 8.141 1.00 0.00 H new ATOM 0 HB2 LYS A 686 128.253 2.417 10.193 1.00 0.00 H new ATOM 0 HB3 LYS A 686 128.365 3.047 8.561 1.00 0.00 H new ATOM 0 HG2 LYS A 686 126.834 4.507 9.515 1.00 0.00 H new ATOM 0 HG3 LYS A 686 125.769 3.348 8.745 1.00 0.00 H new ATOM 0 HD2 LYS A 686 124.981 2.545 10.731 1.00 0.00 H new ATOM 0 HD3 LYS A 686 126.558 2.585 11.493 1.00 0.00 H new ATOM 0 HE2 LYS A 686 125.314 4.211 12.670 1.00 0.00 H new ATOM 0 HE3 LYS A 686 126.303 5.148 11.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 686 124.409 6.075 10.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 686 124.038 4.615 10.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 686 123.454 4.909 11.693 1.00 0.00 H new ATOM 743 N TYR A 687 129.512 0.246 8.354 1.00 0.00 N ATOM 744 CA TYR A 687 130.637 -0.262 7.571 1.00 0.00 C ATOM 745 C TYR A 687 130.173 -1.277 6.526 1.00 0.00 C ATOM 746 O TYR A 687 130.753 -1.374 5.444 1.00 0.00 O ATOM 747 CB TYR A 687 131.680 -0.897 8.492 1.00 0.00 C ATOM 748 CG TYR A 687 131.203 -2.159 9.176 1.00 0.00 C ATOM 749 CD1 TYR A 687 131.099 -3.354 8.475 1.00 0.00 C ATOM 750 CD2 TYR A 687 130.856 -2.154 10.521 1.00 0.00 C ATOM 751 CE1 TYR A 687 130.664 -4.509 9.096 1.00 0.00 C ATOM 752 CE2 TYR A 687 130.419 -3.304 11.149 1.00 0.00 C ATOM 753 CZ TYR A 687 130.326 -4.480 10.432 1.00 0.00 C ATOM 754 OH TYR A 687 129.893 -5.627 11.055 1.00 0.00 O ATOM 0 H TYR A 687 129.664 0.239 9.363 1.00 0.00 H new ATOM 0 HA TYR A 687 131.088 0.581 7.047 1.00 0.00 H new ATOM 0 HB2 TYR A 687 132.573 -1.125 7.911 1.00 0.00 H new ATOM 0 HB3 TYR A 687 131.971 -0.171 9.251 1.00 0.00 H new ATOM 0 HD1 TYR A 687 131.362 -3.381 7.428 1.00 0.00 H new ATOM 0 HD2 TYR A 687 130.929 -1.236 11.085 1.00 0.00 H new ATOM 0 HE1 TYR A 687 130.589 -5.430 8.537 1.00 0.00 H new ATOM 0 HE2 TYR A 687 130.152 -3.283 12.195 1.00 0.00 H new ATOM 0 HH TYR A 687 129.925 -5.504 12.027 1.00 0.00 H new ATOM 764 N THR A 688 129.128 -2.028 6.854 1.00 0.00 N ATOM 765 CA THR A 688 128.592 -3.029 5.939 1.00 0.00 C ATOM 766 C THR A 688 127.871 -2.369 4.769 1.00 0.00 C ATOM 767 O THR A 688 128.069 -2.745 3.613 1.00 0.00 O ATOM 768 CB THR A 688 127.617 -3.986 6.656 1.00 0.00 C ATOM 769 OG1 THR A 688 128.256 -4.573 7.796 1.00 0.00 O ATOM 770 CG2 THR A 688 127.143 -5.085 5.716 1.00 0.00 C ATOM 0 H THR A 688 128.636 -1.963 7.745 1.00 0.00 H new ATOM 0 HA THR A 688 129.440 -3.603 5.565 1.00 0.00 H new ATOM 0 HB THR A 688 126.751 -3.408 6.980 1.00 0.00 H new ATOM 0 HG1 THR A 688 129.209 -4.346 7.790 1.00 0.00 H new ATOM 0 HG21 THR A 688 126.457 -5.746 6.246 1.00 0.00 H new ATOM 0 HG22 THR A 688 126.631 -4.639 4.863 1.00 0.00 H new ATOM 0 HG23 THR A 688 128.001 -5.658 5.365 1.00 0.00 H new ATOM 778 N ILE A 689 127.036 -1.382 5.074 1.00 0.00 N ATOM 779 CA ILE A 689 126.288 -0.668 4.048 1.00 0.00 C ATOM 780 C ILE A 689 127.215 0.197 3.201 1.00 0.00 C ATOM 781 O ILE A 689 127.021 0.336 1.993 1.00 0.00 O ATOM 782 CB ILE A 689 125.190 0.221 4.663 1.00 0.00 C ATOM 783 CG1 ILE A 689 124.343 -0.587 5.648 1.00 0.00 C ATOM 784 CG2 ILE A 689 124.317 0.820 3.571 1.00 0.00 C ATOM 785 CD1 ILE A 689 123.244 0.222 6.304 1.00 0.00 C ATOM 0 H ILE A 689 126.860 -1.058 6.025 1.00 0.00 H new ATOM 0 HA ILE A 689 125.817 -1.422 3.417 1.00 0.00 H new ATOM 0 HB ILE A 689 125.666 1.037 5.206 1.00 0.00 H new ATOM 0 HG12 ILE A 689 123.897 -1.432 5.124 1.00 0.00 H new ATOM 0 HG13 ILE A 689 124.992 -0.998 6.421 1.00 0.00 H new ATOM 0 HG21 ILE A 689 123.547 1.445 4.023 1.00 0.00 H new ATOM 0 HG22 ILE A 689 124.932 1.426 2.905 1.00 0.00 H new ATOM 0 HG23 ILE A 689 123.846 0.019 3.001 1.00 0.00 H new ATOM 0 HD11 ILE A 689 122.684 -0.414 6.989 1.00 0.00 H new ATOM 0 HD12 ILE A 689 123.684 1.052 6.857 1.00 0.00 H new ATOM 0 HD13 ILE A 689 122.572 0.611 5.539 1.00 0.00 H new ATOM 797 N ILE A 690 128.224 0.777 3.843 1.00 0.00 N ATOM 798 CA ILE A 690 129.183 1.627 3.150 1.00 0.00 C ATOM 799 C ILE A 690 130.074 0.803 2.225 1.00 0.00 C ATOM 800 O ILE A 690 130.242 1.132 1.051 1.00 0.00 O ATOM 801 CB ILE A 690 130.072 2.402 4.143 1.00 0.00 C ATOM 802 CG1 ILE A 690 129.209 3.123 5.180 1.00 0.00 C ATOM 803 CG2 ILE A 690 130.955 3.395 3.402 1.00 0.00 C ATOM 804 CD1 ILE A 690 129.917 3.352 6.498 1.00 0.00 C ATOM 0 H ILE A 690 128.398 0.673 4.843 1.00 0.00 H new ATOM 0 HA ILE A 690 128.606 2.340 2.560 1.00 0.00 H new ATOM 0 HB ILE A 690 130.714 1.690 4.662 1.00 0.00 H new ATOM 0 HG12 ILE A 690 128.893 4.084 4.774 1.00 0.00 H new ATOM 0 HG13 ILE A 690 128.305 2.540 5.358 1.00 0.00 H new ATOM 0 HG21 ILE A 690 131.576 3.934 4.117 1.00 0.00 H new ATOM 0 HG22 ILE A 690 131.593 2.860 2.698 1.00 0.00 H new ATOM 0 HG23 ILE A 690 130.329 4.103 2.859 1.00 0.00 H new ATOM 0 HD11 ILE A 690 129.247 3.868 7.186 1.00 0.00 H new ATOM 0 HD12 ILE A 690 130.209 2.393 6.926 1.00 0.00 H new ATOM 0 HD13 ILE A 690 130.806 3.961 6.333 1.00 0.00 H new ATOM 816 N LYS A 691 130.641 -0.272 2.766 1.00 0.00 N ATOM 817 CA LYS A 691 131.514 -1.145 1.991 1.00 0.00 C ATOM 818 C LYS A 691 130.766 -1.753 0.808 1.00 0.00 C ATOM 819 O LYS A 691 131.325 -1.911 -0.277 1.00 0.00 O ATOM 820 CB LYS A 691 132.075 -2.258 2.881 1.00 0.00 C ATOM 821 CG LYS A 691 133.225 -1.808 3.765 1.00 0.00 C ATOM 822 CD LYS A 691 133.550 -2.846 4.827 1.00 0.00 C ATOM 823 CE LYS A 691 134.342 -4.006 4.249 1.00 0.00 C ATOM 824 NZ LYS A 691 135.753 -3.627 3.960 1.00 0.00 N1+ ATOM 0 H LYS A 691 130.511 -0.558 3.736 1.00 0.00 H new ATOM 0 HA LYS A 691 132.338 -0.545 1.606 1.00 0.00 H new ATOM 0 HB2 LYS A 691 131.274 -2.647 3.510 1.00 0.00 H new ATOM 0 HB3 LYS A 691 132.413 -3.081 2.250 1.00 0.00 H new ATOM 0 HG2 LYS A 691 134.107 -1.625 3.151 1.00 0.00 H new ATOM 0 HG3 LYS A 691 132.969 -0.863 4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 691 134.120 -2.380 5.630 1.00 0.00 H new ATOM 0 HD3 LYS A 691 132.625 -3.219 5.267 1.00 0.00 H new ATOM 0 HE2 LYS A 691 134.327 -4.841 4.950 1.00 0.00 H new ATOM 0 HE3 LYS A 691 133.864 -4.351 3.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 691 136.313 -4.485 3.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 691 135.782 -3.011 3.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 691 136.151 -3.120 4.777 1.00 0.00 H new ATOM 838 N PHE A 692 129.501 -2.091 1.027 1.00 0.00 N ATOM 839 CA PHE A 692 128.675 -2.681 -0.022 1.00 0.00 C ATOM 840 C PHE A 692 128.447 -1.689 -1.157 1.00 0.00 C ATOM 841 O PHE A 692 128.760 -1.970 -2.313 1.00 0.00 O ATOM 842 CB PHE A 692 127.333 -3.135 0.554 1.00 0.00 C ATOM 843 CG PHE A 692 126.443 -3.805 -0.454 1.00 0.00 C ATOM 844 CD1 PHE A 692 126.657 -5.125 -0.818 1.00 0.00 C ATOM 845 CD2 PHE A 692 125.392 -3.115 -1.039 1.00 0.00 C ATOM 846 CE1 PHE A 692 125.840 -5.743 -1.746 1.00 0.00 C ATOM 847 CE2 PHE A 692 124.572 -3.729 -1.965 1.00 0.00 C ATOM 848 CZ PHE A 692 124.797 -5.044 -2.320 1.00 0.00 C ATOM 0 H PHE A 692 129.024 -1.967 1.920 1.00 0.00 H new ATOM 0 HA PHE A 692 129.202 -3.547 -0.423 1.00 0.00 H new ATOM 0 HB2 PHE A 692 127.515 -3.823 1.380 1.00 0.00 H new ATOM 0 HB3 PHE A 692 126.813 -2.271 0.968 1.00 0.00 H new ATOM 0 HD1 PHE A 692 127.471 -5.677 -0.372 1.00 0.00 H new ATOM 0 HD2 PHE A 692 125.213 -2.085 -0.767 1.00 0.00 H new ATOM 0 HE1 PHE A 692 126.017 -6.772 -2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 692 123.755 -3.181 -2.411 1.00 0.00 H new ATOM 0 HZ PHE A 692 124.158 -5.525 -3.046 1.00 0.00 H new ATOM 858 N PHE A 693 127.901 -0.525 -0.818 1.00 0.00 N ATOM 859 CA PHE A 693 127.631 0.509 -1.809 1.00 0.00 C ATOM 860 C PHE A 693 128.923 0.979 -2.470 1.00 0.00 C ATOM 861 O PHE A 693 128.927 1.373 -3.637 1.00 0.00 O ATOM 862 CB PHE A 693 126.917 1.695 -1.159 1.00 0.00 C ATOM 863 CG PHE A 693 125.429 1.519 -1.061 1.00 0.00 C ATOM 864 CD1 PHE A 693 124.657 1.395 -2.204 1.00 0.00 C ATOM 865 CD2 PHE A 693 124.801 1.477 0.173 1.00 0.00 C ATOM 866 CE1 PHE A 693 123.287 1.232 -2.120 1.00 0.00 C ATOM 867 CE2 PHE A 693 123.433 1.314 0.266 1.00 0.00 C ATOM 868 CZ PHE A 693 122.675 1.191 -0.881 1.00 0.00 C ATOM 0 H PHE A 693 127.637 -0.275 0.135 1.00 0.00 H new ATOM 0 HA PHE A 693 126.985 0.082 -2.576 1.00 0.00 H new ATOM 0 HB2 PHE A 693 127.323 1.850 -0.159 1.00 0.00 H new ATOM 0 HB3 PHE A 693 127.131 2.597 -1.733 1.00 0.00 H new ATOM 0 HD1 PHE A 693 125.132 1.426 -3.174 1.00 0.00 H new ATOM 0 HD2 PHE A 693 125.389 1.573 1.074 1.00 0.00 H new ATOM 0 HE1 PHE A 693 122.697 1.137 -3.019 1.00 0.00 H new ATOM 0 HE2 PHE A 693 122.957 1.283 1.235 1.00 0.00 H new ATOM 0 HZ PHE A 693 121.605 1.063 -0.811 1.00 0.00 H new ATOM 878 N GLN A 694 130.018 0.937 -1.717 1.00 0.00 N ATOM 879 CA GLN A 694 131.315 1.360 -2.231 1.00 0.00 C ATOM 880 C GLN A 694 131.852 0.352 -3.243 1.00 0.00 C ATOM 881 O GLN A 694 132.354 0.729 -4.302 1.00 0.00 O ATOM 882 CB GLN A 694 132.311 1.527 -1.082 1.00 0.00 C ATOM 883 CG GLN A 694 132.374 2.945 -0.536 1.00 0.00 C ATOM 884 CD GLN A 694 133.688 3.635 -0.847 1.00 0.00 C ATOM 885 OE1 GLN A 694 133.711 4.777 -1.304 1.00 0.00 O ATOM 886 NE2 GLN A 694 134.794 2.939 -0.604 1.00 0.00 N ATOM 0 H GLN A 694 130.032 0.614 -0.749 1.00 0.00 H new ATOM 0 HA GLN A 694 131.186 2.319 -2.733 1.00 0.00 H new ATOM 0 HB2 GLN A 694 132.040 0.847 -0.275 1.00 0.00 H new ATOM 0 HB3 GLN A 694 133.303 1.234 -1.426 1.00 0.00 H new ATOM 0 HG2 GLN A 694 131.554 3.528 -0.956 1.00 0.00 H new ATOM 0 HG3 GLN A 694 132.228 2.921 0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 694 134.729 1.994 -0.225 1.00 0.00 H new ATOM 0 HE22 GLN A 694 135.708 3.349 -0.797 1.00 0.00 H new ATOM 895 N ASN A 695 131.743 -0.930 -2.911 1.00 0.00 N ATOM 896 CA ASN A 695 132.218 -1.991 -3.792 1.00 0.00 C ATOM 897 C ASN A 695 131.512 -1.933 -5.142 1.00 0.00 C ATOM 898 O ASN A 695 132.094 -2.274 -6.173 1.00 0.00 O ATOM 899 CB ASN A 695 131.993 -3.358 -3.144 1.00 0.00 C ATOM 900 CG ASN A 695 133.196 -3.823 -2.345 1.00 0.00 C ATOM 901 OD1 ASN A 695 134.077 -4.583 -2.987 1.00 0.00 O flip ATOM 902 ND2 ASN A 695 133.331 -3.505 -1.163 1.00 0.00 N flip ATOM 0 H ASN A 695 131.330 -1.260 -2.039 1.00 0.00 H new ATOM 0 HA ASN A 695 133.286 -1.845 -3.954 1.00 0.00 H new ATOM 0 HB2 ASN A 695 131.123 -3.308 -2.490 1.00 0.00 H new ATOM 0 HB3 ASN A 695 131.768 -4.092 -3.918 1.00 0.00 H new ATOM 0 HD21 ASN A 695 132.630 -2.919 -0.709 1.00 0.00 H new ATOM 0 HD22 ASN A 695 134.144 -3.827 -0.638 1.00 0.00 H new ATOM 909 N GLN A 696 130.257 -1.497 -5.131 1.00 0.00 N ATOM 910 CA GLN A 696 129.474 -1.393 -6.356 1.00 0.00 C ATOM 911 C GLN A 696 129.986 -0.256 -7.235 1.00 0.00 C ATOM 912 O GLN A 696 129.968 -0.350 -8.462 1.00 0.00 O ATOM 913 CB GLN A 696 127.997 -1.171 -6.023 1.00 0.00 C ATOM 914 CG GLN A 696 127.338 -2.366 -5.353 1.00 0.00 C ATOM 915 CD GLN A 696 126.968 -3.455 -6.340 1.00 0.00 C ATOM 916 OE1 GLN A 696 126.937 -3.230 -7.550 1.00 0.00 O ATOM 917 NE2 GLN A 696 126.684 -4.647 -5.826 1.00 0.00 N ATOM 0 H GLN A 696 129.761 -1.210 -4.287 1.00 0.00 H new ATOM 0 HA GLN A 696 129.579 -2.328 -6.906 1.00 0.00 H new ATOM 0 HB2 GLN A 696 127.907 -0.303 -5.369 1.00 0.00 H new ATOM 0 HB3 GLN A 696 127.458 -0.936 -6.941 1.00 0.00 H new ATOM 0 HG2 GLN A 696 128.014 -2.775 -4.602 1.00 0.00 H new ATOM 0 HG3 GLN A 696 126.441 -2.035 -4.829 1.00 0.00 H new ATOM 0 HE21 GLN A 696 126.722 -4.789 -4.817 1.00 0.00 H new ATOM 0 HE22 GLN A 696 126.428 -5.420 -6.441 1.00 0.00 H new ATOM 926 N ARG A 697 130.442 0.818 -6.598 1.00 0.00 N ATOM 927 CA ARG A 697 130.960 1.972 -7.321 1.00 0.00 C ATOM 928 C ARG A 697 132.296 1.646 -7.981 1.00 0.00 C ATOM 929 O ARG A 697 132.548 2.034 -9.122 1.00 0.00 O ATOM 930 CB ARG A 697 131.124 3.163 -6.375 1.00 0.00 C ATOM 931 CG ARG A 697 129.805 3.718 -5.863 1.00 0.00 C ATOM 932 CD ARG A 697 129.847 5.232 -5.740 1.00 0.00 C ATOM 933 NE ARG A 697 129.073 5.712 -4.598 1.00 0.00 N ATOM 934 CZ ARG A 697 129.511 5.683 -3.341 1.00 0.00 C ATOM 935 NH1 ARG A 697 130.715 5.200 -3.061 1.00 0.00 N1+ ATOM 936 NH2 ARG A 697 128.743 6.141 -2.362 1.00 0.00 N ATOM 0 H ARG A 697 130.463 0.912 -5.583 1.00 0.00 H new ATOM 0 HA ARG A 697 130.243 2.232 -8.100 1.00 0.00 H new ATOM 0 HB2 ARG A 697 131.736 2.860 -5.525 1.00 0.00 H new ATOM 0 HB3 ARG A 697 131.666 3.955 -6.892 1.00 0.00 H new ATOM 0 HG2 ARG A 697 129.001 3.429 -6.540 1.00 0.00 H new ATOM 0 HG3 ARG A 697 129.577 3.279 -4.891 1.00 0.00 H new ATOM 0 HD2 ARG A 697 130.882 5.559 -5.639 1.00 0.00 H new ATOM 0 HD3 ARG A 697 129.459 5.681 -6.655 1.00 0.00 H new ATOM 0 HE ARG A 697 128.143 6.092 -4.774 1.00 0.00 H new ATOM 0 HH11 ARG A 697 131.310 4.848 -3.811 1.00 0.00 H new ATOM 0 HH12 ARG A 697 131.045 5.180 -2.096 1.00 0.00 H new ATOM 0 HH21 ARG A 697 127.818 6.515 -2.572 1.00 0.00 H new ATOM 0 HH22 ARG A 697 129.078 6.119 -1.399 1.00 0.00 H new