USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 364 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 51 LYS NZ :NH3+ -158:sc= -0.0781 (180deg=-1.07) USER MOD Set 1.2: A 52 GLN :FLIP amide:sc= -0.347 F(o=-2.4,f=-0.43) USER MOD Set 2.1: A 24 GLN :FLIP amide:sc= 0.611 F(o=-1.7,f=-1.2) USER MOD Set 2.2: A 47 ASN :FLIP amide:sc= -1.76! F(o=-1.7,f=-1.2!) USER MOD Set 3.1: A 38 SER OG : rot 124:sc= -0.149! USER MOD Set 3.2: A 40 SER OG : rot 180:sc= 0.574 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 96:sc= 0.79 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.0266 K(o=-0.027,f=-1.6!) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -0.0569 K(o=-0.057,f=-1.6!) USER MOD Single : A 36 LYS NZ :NH3+ 157:sc= -0.109 (180deg=-0.659) USER MOD Single : A 41 LYS NZ :NH3+ -110:sc= -0.0699 (180deg=-3.87!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 88:sc= 0.708 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0.702 K(o=0.7,f=-0.41) USER MOD Single : A 55 SER OG : rot 64:sc= 1.19 USER MOD Single : A 56 TYR OH : rot 1:sc= 0.108 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 207 N ALA A 15 -12.623 5.634 -2.181 1.00 0.00 N ATOM 208 CA ALA A 15 -11.661 6.718 -2.261 1.00 0.00 C ATOM 209 C ALA A 15 -10.745 6.737 -1.057 1.00 0.00 C ATOM 210 O ALA A 15 -9.544 6.986 -1.169 1.00 0.00 O ATOM 211 CB ALA A 15 -12.374 8.062 -2.406 1.00 0.00 C ATOM 0 HA ALA A 15 -11.048 6.548 -3.146 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -11.635 8.861 -2.464 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -12.977 8.058 -3.314 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -13.019 8.227 -1.543 1.00 0.00 H new ATOM 217 N ALA A 16 -11.326 6.498 0.101 1.00 0.00 N ATOM 218 CA ALA A 16 -10.561 6.513 1.326 1.00 0.00 C ATOM 219 C ALA A 16 -9.489 5.445 1.304 1.00 0.00 C ATOM 220 O ALA A 16 -8.372 5.659 1.782 1.00 0.00 O ATOM 221 CB ALA A 16 -11.479 6.303 2.530 1.00 0.00 C ATOM 0 H ALA A 16 -12.318 6.293 0.217 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.079 7.487 1.412 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.887 6.317 3.445 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.221 7.101 2.565 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.984 5.341 2.439 1.00 0.00 H new ATOM 227 N VAL A 17 -9.829 4.285 0.766 1.00 0.00 N ATOM 228 CA VAL A 17 -8.847 3.206 0.733 1.00 0.00 C ATOM 229 C VAL A 17 -7.697 3.539 -0.210 1.00 0.00 C ATOM 230 O VAL A 17 -6.570 3.077 -0.032 1.00 0.00 O ATOM 231 CB VAL A 17 -9.459 1.854 0.373 1.00 0.00 C ATOM 232 CG1 VAL A 17 -10.049 1.873 -1.041 1.00 0.00 C ATOM 233 CG2 VAL A 17 -8.350 0.794 0.468 1.00 0.00 C ATOM 0 H VAL A 17 -10.739 4.067 0.360 1.00 0.00 H new ATOM 0 HA VAL A 17 -8.458 3.118 1.747 1.00 0.00 H new ATOM 0 HB VAL A 17 -10.272 1.625 1.062 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -10.478 0.897 -1.270 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -10.827 2.634 -1.100 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -9.263 2.101 -1.760 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -8.759 -0.184 0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -7.548 1.043 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.955 0.771 1.484 1.00 0.00 H new ATOM 243 N VAL A 18 -7.987 4.328 -1.224 1.00 0.00 N ATOM 244 CA VAL A 18 -6.962 4.690 -2.188 1.00 0.00 C ATOM 245 C VAL A 18 -5.842 5.426 -1.466 1.00 0.00 C ATOM 246 O VAL A 18 -4.658 5.170 -1.686 1.00 0.00 O ATOM 247 CB VAL A 18 -7.570 5.564 -3.296 1.00 0.00 C ATOM 248 CG1 VAL A 18 -6.467 6.141 -4.187 1.00 0.00 C ATOM 249 CG2 VAL A 18 -8.508 4.706 -4.158 1.00 0.00 C ATOM 0 H VAL A 18 -8.908 4.727 -1.403 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.554 3.793 -2.653 1.00 0.00 H new ATOM 0 HB VAL A 18 -8.122 6.383 -2.835 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.914 6.758 -4.967 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.794 6.750 -3.584 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.906 5.326 -4.646 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -8.942 5.321 -4.946 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.944 3.888 -4.606 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -9.304 4.299 -3.535 1.00 0.00 H new ATOM 259 N LYS A 19 -6.242 6.344 -0.605 1.00 0.00 N ATOM 260 CA LYS A 19 -5.306 7.149 0.169 1.00 0.00 C ATOM 261 C LYS A 19 -4.476 6.334 1.172 1.00 0.00 C ATOM 262 O LYS A 19 -3.302 6.651 1.395 1.00 0.00 O ATOM 263 CB LYS A 19 -6.062 8.257 0.910 1.00 0.00 C ATOM 264 CG LYS A 19 -5.059 9.279 1.457 1.00 0.00 C ATOM 265 CD LYS A 19 -4.778 8.999 2.935 1.00 0.00 C ATOM 266 CE LYS A 19 -5.873 9.637 3.793 1.00 0.00 C ATOM 267 NZ LYS A 19 -5.559 9.442 5.238 1.00 0.00 N ATOM 0 H LYS A 19 -7.223 6.555 -0.421 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.602 7.575 -0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.765 8.746 0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.646 7.831 1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.131 9.231 0.887 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.454 10.288 1.338 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.743 7.924 3.112 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -3.803 9.400 3.213 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.950 10.701 3.568 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.839 9.190 3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.305 9.877 5.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.507 8.425 5.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.646 9.888 5.458 1.00 0.00 H new ATOM 281 N VAL A 20 -5.052 5.296 1.798 1.00 0.00 N ATOM 282 CA VAL A 20 -4.292 4.525 2.781 1.00 0.00 C ATOM 283 C VAL A 20 -3.402 3.455 2.146 1.00 0.00 C ATOM 284 O VAL A 20 -2.223 3.364 2.474 1.00 0.00 O ATOM 285 CB VAL A 20 -5.257 3.885 3.784 1.00 0.00 C ATOM 286 CG1 VAL A 20 -6.047 4.988 4.489 1.00 0.00 C ATOM 287 CG2 VAL A 20 -6.234 2.943 3.062 1.00 0.00 C ATOM 0 H VAL A 20 -6.010 4.982 1.645 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.624 5.219 3.290 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.685 3.308 4.511 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.737 4.541 5.205 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.358 5.650 5.014 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.610 5.560 3.752 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.913 2.496 3.789 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.809 3.508 2.328 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -5.674 2.156 2.557 1.00 0.00 H new ATOM 297 N VAL A 21 -3.955 2.640 1.260 1.00 0.00 N ATOM 298 CA VAL A 21 -3.166 1.585 0.639 1.00 0.00 C ATOM 299 C VAL A 21 -2.033 2.160 -0.187 1.00 0.00 C ATOM 300 O VAL A 21 -0.919 1.665 -0.129 1.00 0.00 O ATOM 301 CB VAL A 21 -4.048 0.709 -0.234 1.00 0.00 C ATOM 302 CG1 VAL A 21 -3.179 -0.258 -1.060 1.00 0.00 C ATOM 303 CG2 VAL A 21 -5.010 -0.082 0.663 1.00 0.00 C ATOM 0 H VAL A 21 -4.928 2.686 0.959 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.735 0.979 1.436 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.619 1.334 -0.921 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.820 -0.882 -1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.502 0.313 -1.695 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.599 -0.891 -0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.647 -0.714 0.045 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.438 -0.706 1.350 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.629 0.611 1.233 1.00 0.00 H new ATOM 313 N GLU A 22 -2.322 3.185 -0.976 1.00 0.00 N ATOM 314 CA GLU A 22 -1.285 3.771 -1.813 1.00 0.00 C ATOM 315 C GLU A 22 -0.139 4.320 -0.977 1.00 0.00 C ATOM 316 O GLU A 22 1.024 4.119 -1.326 1.00 0.00 O ATOM 317 CB GLU A 22 -1.846 4.898 -2.681 1.00 0.00 C ATOM 318 CG GLU A 22 -2.741 4.318 -3.776 1.00 0.00 C ATOM 319 CD GLU A 22 -3.424 5.452 -4.532 1.00 0.00 C ATOM 320 OE1 GLU A 22 -3.456 6.553 -4.008 1.00 0.00 O ATOM 321 OE2 GLU A 22 -3.889 5.207 -5.633 1.00 0.00 O ATOM 0 H GLU A 22 -3.242 3.619 -1.054 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.911 2.972 -2.453 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -2.416 5.594 -2.065 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -1.029 5.464 -3.129 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -2.148 3.715 -4.463 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -3.489 3.658 -3.337 1.00 0.00 H new ATOM 328 N SER A 23 -0.433 5.000 0.133 1.00 0.00 N ATOM 329 CA SER A 23 0.643 5.524 0.959 1.00 0.00 C ATOM 330 C SER A 23 1.465 4.391 1.560 1.00 0.00 C ATOM 331 O SER A 23 2.692 4.464 1.610 1.00 0.00 O ATOM 332 CB SER A 23 0.067 6.380 2.085 1.00 0.00 C ATOM 333 OG SER A 23 -0.564 7.524 1.530 1.00 0.00 O ATOM 0 H SER A 23 -1.377 5.194 0.469 1.00 0.00 H new ATOM 0 HA SER A 23 1.290 6.133 0.327 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.651 5.801 2.667 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.860 6.684 2.768 1.00 0.00 H new ATOM 0 HG SER A 23 -1.523 7.352 1.429 1.00 0.00 H new ATOM 339 N GLN A 24 0.782 3.350 2.039 1.00 0.00 N ATOM 340 CA GLN A 24 1.480 2.228 2.654 1.00 0.00 C ATOM 341 C GLN A 24 2.271 1.442 1.607 1.00 0.00 C ATOM 342 O GLN A 24 3.374 0.981 1.880 1.00 0.00 O ATOM 343 CB GLN A 24 0.485 1.309 3.365 1.00 0.00 C ATOM 344 CG GLN A 24 -0.193 2.065 4.519 1.00 0.00 C ATOM 345 CD GLN A 24 0.839 2.604 5.504 1.00 0.00 C ATOM 346 OE1 GLN A 24 0.730 3.837 5.929 1.00 0.00 O flip ATOM 347 NE2 GLN A 24 1.754 1.888 5.907 1.00 0.00 N flip ATOM 0 H GLN A 24 -0.234 3.263 2.013 1.00 0.00 H new ATOM 0 HA GLN A 24 2.181 2.623 3.389 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.266 0.956 2.659 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.000 0.428 3.749 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.784 2.889 4.120 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.883 1.400 5.038 1.00 0.00 H new ATOM 0 HE21 GLN A 24 1.835 0.928 5.573 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.432 2.254 6.575 1.00 0.00 H new ATOM 356 N ALA A 25 1.680 1.259 0.428 1.00 0.00 N ATOM 357 CA ALA A 25 2.320 0.485 -0.634 1.00 0.00 C ATOM 358 C ALA A 25 3.646 1.114 -0.953 1.00 0.00 C ATOM 359 O ALA A 25 4.644 0.430 -1.136 1.00 0.00 O ATOM 360 CB ALA A 25 1.439 0.493 -1.887 1.00 0.00 C ATOM 0 H ALA A 25 0.763 1.634 0.184 1.00 0.00 H new ATOM 0 HA ALA A 25 2.461 -0.545 -0.306 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.922 -0.086 -2.675 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.470 0.051 -1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.297 1.519 -2.226 1.00 0.00 H new ATOM 366 N GLU A 26 3.622 2.423 -0.988 1.00 0.00 N ATOM 367 CA GLU A 26 4.814 3.194 -1.261 1.00 0.00 C ATOM 368 C GLU A 26 5.843 2.874 -0.197 1.00 0.00 C ATOM 369 O GLU A 26 7.022 2.698 -0.483 1.00 0.00 O ATOM 370 CB GLU A 26 4.497 4.687 -1.242 1.00 0.00 C ATOM 371 CG GLU A 26 5.769 5.477 -1.539 1.00 0.00 C ATOM 372 CD GLU A 26 5.456 6.968 -1.588 1.00 0.00 C ATOM 373 OE1 GLU A 26 4.301 7.317 -1.401 1.00 0.00 O ATOM 374 OE2 GLU A 26 6.373 7.739 -1.809 1.00 0.00 O ATOM 0 H GLU A 26 2.784 2.983 -0.830 1.00 0.00 H new ATOM 0 HA GLU A 26 5.199 2.939 -2.248 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.731 4.917 -1.983 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.096 4.973 -0.269 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.518 5.279 -0.772 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.194 5.155 -2.490 1.00 0.00 H new ATOM 381 N LEU A 27 5.383 2.819 1.039 1.00 0.00 N ATOM 382 CA LEU A 27 6.260 2.529 2.162 1.00 0.00 C ATOM 383 C LEU A 27 6.791 1.085 2.158 1.00 0.00 C ATOM 384 O LEU A 27 7.941 0.848 2.505 1.00 0.00 O ATOM 385 CB LEU A 27 5.528 2.772 3.479 1.00 0.00 C ATOM 386 CG LEU A 27 6.476 2.481 4.648 1.00 0.00 C ATOM 387 CD1 LEU A 27 7.652 3.461 4.623 1.00 0.00 C ATOM 388 CD2 LEU A 27 5.718 2.619 5.970 1.00 0.00 C ATOM 0 H LEU A 27 4.407 2.971 1.293 1.00 0.00 H new ATOM 0 HA LEU A 27 7.113 3.200 2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.177 3.803 3.528 1.00 0.00 H new ATOM 0 HB3 LEU A 27 4.648 2.132 3.542 1.00 0.00 H new ATOM 0 HG LEU A 27 6.858 1.464 4.554 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.321 3.248 5.457 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.196 3.353 3.685 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.278 4.481 4.710 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.393 2.412 6.800 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.330 3.633 6.063 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.890 1.910 5.990 1.00 0.00 H new ATOM 400 N TYR A 28 5.955 0.122 1.791 1.00 0.00 N ATOM 401 CA TYR A 28 6.404 -1.262 1.779 1.00 0.00 C ATOM 402 C TYR A 28 7.497 -1.396 0.770 1.00 0.00 C ATOM 403 O TYR A 28 8.568 -1.921 1.049 1.00 0.00 O ATOM 404 CB TYR A 28 5.271 -2.238 1.483 1.00 0.00 C ATOM 405 CG TYR A 28 5.816 -3.647 1.424 1.00 0.00 C ATOM 406 CD1 TYR A 28 6.096 -4.335 2.610 1.00 0.00 C ATOM 407 CD2 TYR A 28 6.038 -4.266 0.186 1.00 0.00 C ATOM 408 CE1 TYR A 28 6.597 -5.641 2.559 1.00 0.00 C ATOM 409 CE2 TYR A 28 6.539 -5.572 0.137 1.00 0.00 C ATOM 410 CZ TYR A 28 6.818 -6.259 1.323 1.00 0.00 C ATOM 411 OH TYR A 28 7.314 -7.545 1.276 1.00 0.00 O ATOM 0 H TYR A 28 4.987 0.268 1.505 1.00 0.00 H new ATOM 0 HA TYR A 28 6.773 -1.517 2.772 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.505 -2.166 2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.795 -1.982 0.537 1.00 0.00 H new ATOM 0 HD1 TYR A 28 5.926 -3.859 3.564 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.823 -3.735 -0.730 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.813 -6.172 3.474 1.00 0.00 H new ATOM 0 HE2 TYR A 28 6.710 -6.049 -0.817 1.00 0.00 H new ATOM 0 HH TYR A 28 7.408 -7.825 0.342 1.00 0.00 H new ATOM 421 N GLU A 29 7.234 -0.885 -0.414 1.00 0.00 N ATOM 422 CA GLU A 29 8.238 -0.935 -1.428 1.00 0.00 C ATOM 423 C GLU A 29 9.371 -0.002 -1.048 1.00 0.00 C ATOM 424 O GLU A 29 10.501 -0.184 -1.478 1.00 0.00 O ATOM 425 CB GLU A 29 7.688 -0.594 -2.803 1.00 0.00 C ATOM 426 CG GLU A 29 7.085 0.805 -2.806 1.00 0.00 C ATOM 427 CD GLU A 29 8.171 1.863 -3.008 1.00 0.00 C ATOM 428 OE1 GLU A 29 9.274 1.494 -3.373 1.00 0.00 O ATOM 429 OE2 GLU A 29 7.876 3.029 -2.808 1.00 0.00 O ATOM 0 H GLU A 29 6.355 -0.444 -0.684 1.00 0.00 H new ATOM 0 HA GLU A 29 8.609 -1.958 -1.493 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.484 -0.654 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 29 6.930 -1.323 -3.089 1.00 0.00 H new ATOM 0 HG2 GLU A 29 6.342 0.884 -3.599 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.566 0.985 -1.864 1.00 0.00 H new ATOM 436 N LEU A 30 9.094 0.994 -0.212 1.00 0.00 N ATOM 437 CA LEU A 30 10.178 1.853 0.189 1.00 0.00 C ATOM 438 C LEU A 30 11.141 0.971 0.961 1.00 0.00 C ATOM 439 O LEU A 30 12.336 0.912 0.674 1.00 0.00 O ATOM 440 CB LEU A 30 9.672 3.013 1.057 1.00 0.00 C ATOM 441 CG LEU A 30 10.844 3.896 1.493 1.00 0.00 C ATOM 442 CD1 LEU A 30 11.531 4.495 0.263 1.00 0.00 C ATOM 443 CD2 LEU A 30 10.318 5.025 2.384 1.00 0.00 C ATOM 0 H LEU A 30 8.177 1.212 0.178 1.00 0.00 H new ATOM 0 HA LEU A 30 10.663 2.310 -0.673 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.948 3.606 0.498 1.00 0.00 H new ATOM 0 HB3 LEU A 30 9.155 2.623 1.934 1.00 0.00 H new ATOM 0 HG LEU A 30 11.565 3.294 2.046 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.364 5.122 0.581 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.903 3.692 -0.373 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.815 5.098 -0.296 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.148 5.658 2.698 1.00 0.00 H new ATOM 0 HD22 LEU A 30 9.597 5.623 1.826 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.834 4.599 3.263 1.00 0.00 H new ATOM 455 N LYS A 31 10.565 0.224 1.903 1.00 0.00 N ATOM 456 CA LYS A 31 11.321 -0.742 2.686 1.00 0.00 C ATOM 457 C LYS A 31 12.107 -1.632 1.739 1.00 0.00 C ATOM 458 O LYS A 31 13.310 -1.840 1.902 1.00 0.00 O ATOM 459 CB LYS A 31 10.397 -1.587 3.571 1.00 0.00 C ATOM 460 CG LYS A 31 11.234 -2.574 4.388 1.00 0.00 C ATOM 461 CD LYS A 31 10.315 -3.397 5.293 1.00 0.00 C ATOM 462 CE LYS A 31 11.152 -4.393 6.101 1.00 0.00 C ATOM 463 NZ LYS A 31 10.267 -5.199 6.999 1.00 0.00 N ATOM 0 H LYS A 31 9.574 0.273 2.140 1.00 0.00 H new ATOM 0 HA LYS A 31 12.004 -0.207 3.346 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.824 -0.942 4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.679 -2.127 2.954 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.791 -3.233 3.722 1.00 0.00 H new ATOM 0 HG3 LYS A 31 11.966 -2.035 4.989 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.765 -2.739 5.965 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.577 -3.929 4.693 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.697 -5.053 5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.895 -3.859 6.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.844 -5.872 7.543 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.766 -4.565 7.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.574 -5.722 6.426 1.00 0.00 H new ATOM 477 N ASN A 32 11.393 -2.149 0.730 1.00 0.00 N ATOM 478 CA ASN A 32 12.020 -3.023 -0.276 1.00 0.00 C ATOM 479 C ASN A 32 11.724 -2.501 -1.675 1.00 0.00 C ATOM 480 O ASN A 32 10.599 -2.597 -2.151 1.00 0.00 O ATOM 481 CB ASN A 32 11.480 -4.449 -0.144 1.00 0.00 C ATOM 482 CG ASN A 32 11.999 -5.089 1.139 1.00 0.00 C ATOM 483 OD1 ASN A 32 13.007 -4.647 1.693 1.00 0.00 O ATOM 484 ND2 ASN A 32 11.366 -6.112 1.650 1.00 0.00 N ATOM 0 H ASN A 32 10.397 -1.982 0.588 1.00 0.00 H new ATOM 0 HA ASN A 32 13.097 -3.028 -0.110 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.390 -4.434 -0.137 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.785 -5.043 -1.005 1.00 0.00 H new ATOM 0 HD21 ASN A 32 11.706 -6.545 2.508 1.00 0.00 H new ATOM 0 HD22 ASN A 32 10.532 -6.477 1.190 1.00 0.00 H new ATOM 491 N THR A 33 12.720 -1.925 -2.330 1.00 0.00 N ATOM 492 CA THR A 33 12.499 -1.361 -3.658 1.00 0.00 C ATOM 493 C THR A 33 12.754 -2.381 -4.773 1.00 0.00 C ATOM 494 O THR A 33 12.558 -2.071 -5.948 1.00 0.00 O ATOM 495 CB THR A 33 13.405 -0.145 -3.865 1.00 0.00 C ATOM 496 OG1 THR A 33 14.762 -0.552 -3.782 1.00 0.00 O ATOM 497 CG2 THR A 33 13.120 0.904 -2.788 1.00 0.00 C ATOM 0 H THR A 33 13.672 -1.835 -1.975 1.00 0.00 H new ATOM 0 HA THR A 33 11.451 -1.065 -3.712 1.00 0.00 H new ATOM 0 HB THR A 33 13.210 0.288 -4.846 1.00 0.00 H new ATOM 0 HG1 THR A 33 15.345 0.224 -3.916 1.00 0.00 H new ATOM 0 HG21 THR A 33 13.768 1.767 -2.940 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.078 1.217 -2.851 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.311 0.476 -1.804 1.00 0.00 H new ATOM 505 N ASN A 34 13.178 -3.591 -4.417 1.00 0.00 N ATOM 506 CA ASN A 34 13.427 -4.614 -5.431 1.00 0.00 C ATOM 507 C ASN A 34 12.128 -4.877 -6.179 1.00 0.00 C ATOM 508 O ASN A 34 12.111 -5.069 -7.395 1.00 0.00 O ATOM 509 CB ASN A 34 13.932 -5.913 -4.791 1.00 0.00 C ATOM 510 CG ASN A 34 14.500 -6.840 -5.868 1.00 0.00 C ATOM 511 OD1 ASN A 34 15.079 -6.367 -6.847 1.00 0.00 O ATOM 512 ND2 ASN A 34 14.373 -8.139 -5.748 1.00 0.00 N ATOM 0 H ASN A 34 13.354 -3.884 -3.456 1.00 0.00 H new ATOM 0 HA ASN A 34 14.196 -4.260 -6.117 1.00 0.00 H new ATOM 0 HB2 ASN A 34 14.700 -5.689 -4.050 1.00 0.00 H new ATOM 0 HB3 ASN A 34 13.117 -6.410 -4.265 1.00 0.00 H new ATOM 0 HD21 ASN A 34 14.753 -8.757 -6.465 1.00 0.00 H new ATOM 0 HD22 ASN A 34 13.894 -8.532 -4.938 1.00 0.00 H new ATOM 519 N GLU A 35 11.041 -4.860 -5.422 1.00 0.00 N ATOM 520 CA GLU A 35 9.712 -5.073 -5.982 1.00 0.00 C ATOM 521 C GLU A 35 8.701 -4.150 -5.355 1.00 0.00 C ATOM 522 O GLU A 35 8.879 -3.689 -4.229 1.00 0.00 O ATOM 523 CB GLU A 35 9.233 -6.493 -5.730 1.00 0.00 C ATOM 524 CG GLU A 35 9.331 -6.808 -4.237 1.00 0.00 C ATOM 525 CD GLU A 35 8.922 -8.253 -3.978 1.00 0.00 C ATOM 526 OE1 GLU A 35 8.600 -8.938 -4.935 1.00 0.00 O ATOM 527 OE2 GLU A 35 8.938 -8.656 -2.827 1.00 0.00 O ATOM 0 H GLU A 35 11.052 -4.700 -4.415 1.00 0.00 H new ATOM 0 HA GLU A 35 9.795 -4.879 -7.051 1.00 0.00 H new ATOM 0 HB2 GLU A 35 8.203 -6.606 -6.069 1.00 0.00 H new ATOM 0 HB3 GLU A 35 9.836 -7.198 -6.302 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.351 -6.643 -3.889 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.688 -6.133 -3.672 1.00 0.00 H new ATOM 534 N LYS A 36 7.610 -3.921 -6.068 1.00 0.00 N ATOM 535 CA LYS A 36 6.575 -3.103 -5.529 1.00 0.00 C ATOM 536 C LYS A 36 5.617 -3.973 -4.763 1.00 0.00 C ATOM 537 O LYS A 36 5.349 -5.117 -5.126 1.00 0.00 O ATOM 538 CB LYS A 36 5.823 -2.355 -6.616 1.00 0.00 C ATOM 539 CG LYS A 36 6.740 -1.307 -7.240 1.00 0.00 C ATOM 540 CD LYS A 36 6.008 -0.604 -8.379 1.00 0.00 C ATOM 541 CE LYS A 36 4.919 0.318 -7.821 1.00 0.00 C ATOM 542 NZ LYS A 36 5.551 1.410 -7.028 1.00 0.00 N ATOM 0 H LYS A 36 7.434 -4.289 -7.003 1.00 0.00 H new ATOM 0 HA LYS A 36 7.031 -2.362 -4.873 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.477 -3.052 -7.379 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.938 -1.876 -6.197 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.045 -0.581 -6.487 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.648 -1.779 -7.614 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.715 -0.025 -8.973 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.563 -1.343 -9.045 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.331 0.740 -8.637 1.00 0.00 H new ATOM 0 HE3 LYS A 36 4.232 -0.251 -7.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.904 2.223 -6.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.751 1.069 -6.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.439 1.701 -7.484 1.00 0.00 H new ATOM 556 N ALA A 37 5.106 -3.406 -3.714 1.00 0.00 N ATOM 557 CA ALA A 37 4.154 -4.089 -2.865 1.00 0.00 C ATOM 558 C ALA A 37 2.967 -4.518 -3.696 1.00 0.00 C ATOM 559 O ALA A 37 2.923 -4.285 -4.901 1.00 0.00 O ATOM 560 CB ALA A 37 3.665 -3.149 -1.754 1.00 0.00 C ATOM 0 H ALA A 37 5.331 -2.457 -3.414 1.00 0.00 H new ATOM 0 HA ALA A 37 4.638 -4.957 -2.417 1.00 0.00 H new ATOM 0 HB1 ALA A 37 2.949 -3.674 -1.122 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.514 -2.826 -1.151 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.185 -2.278 -2.200 1.00 0.00 H new ATOM 566 N SER A 38 2.006 -5.137 -3.045 1.00 0.00 N ATOM 567 CA SER A 38 0.807 -5.550 -3.743 1.00 0.00 C ATOM 568 C SER A 38 -0.338 -5.638 -2.766 1.00 0.00 C ATOM 569 O SER A 38 -0.144 -5.581 -1.550 1.00 0.00 O ATOM 570 CB SER A 38 0.987 -6.885 -4.437 1.00 0.00 C ATOM 571 OG SER A 38 1.035 -7.914 -3.474 1.00 0.00 O ATOM 0 H SER A 38 2.029 -5.363 -2.051 1.00 0.00 H new ATOM 0 HA SER A 38 0.593 -4.805 -4.509 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.165 -7.060 -5.131 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.905 -6.880 -5.025 1.00 0.00 H new ATOM 0 HG SER A 38 0.345 -8.581 -3.673 1.00 0.00 H new ATOM 577 N LEU A 39 -1.527 -5.768 -3.300 1.00 0.00 N ATOM 578 CA LEU A 39 -2.698 -5.848 -2.460 1.00 0.00 C ATOM 579 C LEU A 39 -2.510 -7.030 -1.516 1.00 0.00 C ATOM 580 O LEU A 39 -2.747 -6.932 -0.310 1.00 0.00 O ATOM 581 CB LEU A 39 -3.920 -6.066 -3.357 1.00 0.00 C ATOM 582 CG LEU A 39 -5.213 -5.867 -2.574 1.00 0.00 C ATOM 583 CD1 LEU A 39 -6.230 -5.154 -3.472 1.00 0.00 C ATOM 584 CD2 LEU A 39 -5.765 -7.233 -2.155 1.00 0.00 C ATOM 0 H LEU A 39 -1.710 -5.820 -4.302 1.00 0.00 H new ATOM 0 HA LEU A 39 -2.843 -4.936 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -3.888 -5.372 -4.197 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -3.894 -7.072 -3.775 1.00 0.00 H new ATOM 0 HG LEU A 39 -5.024 -5.267 -1.684 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -7.160 -5.006 -2.923 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.831 -4.187 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -6.424 -5.762 -4.356 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -6.690 -7.095 -1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -5.965 -7.833 -3.043 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -5.034 -7.744 -1.529 1.00 0.00 H new ATOM 596 N SER A 40 -2.048 -8.138 -2.083 1.00 0.00 N ATOM 597 CA SER A 40 -1.786 -9.345 -1.313 1.00 0.00 C ATOM 598 C SER A 40 -0.564 -9.216 -0.390 1.00 0.00 C ATOM 599 O SER A 40 -0.559 -9.780 0.700 1.00 0.00 O ATOM 600 CB SER A 40 -1.576 -10.519 -2.268 1.00 0.00 C ATOM 601 OG SER A 40 -0.423 -10.277 -3.061 1.00 0.00 O ATOM 0 H SER A 40 -1.847 -8.224 -3.079 1.00 0.00 H new ATOM 0 HA SER A 40 -2.654 -9.512 -0.675 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.457 -11.444 -1.705 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.451 -10.645 -2.906 1.00 0.00 H new ATOM 0 HG SER A 40 -0.284 -11.029 -3.674 1.00 0.00 H new ATOM 607 N LYS A 41 0.490 -8.522 -0.836 1.00 0.00 N ATOM 608 CA LYS A 41 1.702 -8.407 -0.011 1.00 0.00 C ATOM 609 C LYS A 41 1.509 -7.549 1.217 1.00 0.00 C ATOM 610 O LYS A 41 1.906 -7.929 2.313 1.00 0.00 O ATOM 611 CB LYS A 41 2.847 -7.807 -0.821 1.00 0.00 C ATOM 612 CG LYS A 41 3.341 -8.795 -1.871 1.00 0.00 C ATOM 613 CD LYS A 41 4.453 -8.130 -2.682 1.00 0.00 C ATOM 614 CE LYS A 41 4.929 -9.088 -3.763 1.00 0.00 C ATOM 615 NZ LYS A 41 6.014 -8.446 -4.556 1.00 0.00 N ATOM 0 H LYS A 41 0.532 -8.044 -1.736 1.00 0.00 H new ATOM 0 HA LYS A 41 1.934 -9.423 0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.514 -6.890 -1.306 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.667 -7.536 -0.156 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.712 -9.701 -1.393 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.522 -9.093 -2.525 1.00 0.00 H new ATOM 0 HD2 LYS A 41 4.088 -7.207 -3.133 1.00 0.00 H new ATOM 0 HD3 LYS A 41 5.283 -7.859 -2.029 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.292 -10.011 -3.311 1.00 0.00 H new ATOM 0 HE3 LYS A 41 4.099 -9.358 -4.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 5.664 -8.228 -5.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.312 -7.567 -4.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.825 -9.094 -4.624 1.00 0.00 H new ATOM 629 N LEU A 42 0.982 -6.363 1.021 1.00 0.00 N ATOM 630 CA LEU A 42 0.832 -5.441 2.100 1.00 0.00 C ATOM 631 C LEU A 42 -0.072 -6.038 3.112 1.00 0.00 C ATOM 632 O LEU A 42 0.078 -5.849 4.319 1.00 0.00 O ATOM 633 CB LEU A 42 0.169 -4.165 1.608 1.00 0.00 C ATOM 634 CG LEU A 42 1.080 -3.374 0.698 1.00 0.00 C ATOM 635 CD1 LEU A 42 0.266 -2.236 0.087 1.00 0.00 C ATOM 636 CD2 LEU A 42 2.205 -2.785 1.529 1.00 0.00 C ATOM 0 H LEU A 42 0.652 -6.022 0.118 1.00 0.00 H new ATOM 0 HA LEU A 42 1.816 -5.222 2.515 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -0.749 -4.414 1.076 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -0.115 -3.550 2.462 1.00 0.00 H new ATOM 0 HG LEU A 42 1.492 -4.011 -0.085 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.902 -1.649 -0.575 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.567 -2.649 -0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.119 -1.597 0.881 1.00 0.00 H new ATOM 0 HD21 LEU A 42 2.871 -2.211 0.885 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.788 -2.131 2.295 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.765 -3.590 2.005 1.00 0.00 H new ATOM 648 N VAL A 43 -1.056 -6.713 2.590 1.00 0.00 N ATOM 649 CA VAL A 43 -2.024 -7.280 3.434 1.00 0.00 C ATOM 650 C VAL A 43 -1.575 -8.575 4.019 1.00 0.00 C ATOM 651 O VAL A 43 -1.976 -8.909 5.133 1.00 0.00 O ATOM 652 CB VAL A 43 -3.323 -7.395 2.719 1.00 0.00 C ATOM 653 CG1 VAL A 43 -3.434 -8.745 2.029 1.00 0.00 C ATOM 654 CG2 VAL A 43 -4.472 -7.200 3.713 1.00 0.00 C ATOM 0 H VAL A 43 -1.194 -6.874 1.592 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.169 -6.612 4.283 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.380 -6.621 1.954 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.391 -8.811 1.511 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.623 -8.853 1.309 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.368 -9.540 2.772 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.424 -7.284 3.189 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.416 -7.964 4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.395 -6.213 4.169 1.00 0.00 H new ATOM 664 N SER A 44 -0.680 -9.296 3.347 1.00 0.00 N ATOM 665 CA SER A 44 -0.201 -10.472 3.986 1.00 0.00 C ATOM 666 C SER A 44 0.555 -9.927 5.177 1.00 0.00 C ATOM 667 O SER A 44 0.268 -10.225 6.337 1.00 0.00 O ATOM 668 CB SER A 44 0.708 -11.274 3.047 1.00 0.00 C ATOM 669 OG SER A 44 1.184 -12.434 3.712 1.00 0.00 O ATOM 0 H SER A 44 -0.304 -9.089 2.421 1.00 0.00 H new ATOM 0 HA SER A 44 -0.991 -11.166 4.273 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.159 -11.558 2.149 1.00 0.00 H new ATOM 0 HB3 SER A 44 1.548 -10.658 2.725 1.00 0.00 H new ATOM 0 HG SER A 44 1.763 -12.944 3.107 1.00 0.00 H new ATOM 675 N SER A 45 1.418 -8.971 4.813 1.00 0.00 N ATOM 676 CA SER A 45 2.180 -8.093 5.719 1.00 0.00 C ATOM 677 C SER A 45 1.292 -7.377 6.764 1.00 0.00 C ATOM 678 O SER A 45 1.780 -6.507 7.480 1.00 0.00 O ATOM 679 CB SER A 45 2.927 -7.049 4.892 1.00 0.00 C ATOM 680 OG SER A 45 3.946 -7.691 4.139 1.00 0.00 O ATOM 0 H SER A 45 1.616 -8.777 3.831 1.00 0.00 H new ATOM 0 HA SER A 45 2.873 -8.727 6.272 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.236 -6.533 4.225 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.363 -6.294 5.546 1.00 0.00 H new ATOM 0 HG SER A 45 3.578 -7.995 3.283 1.00 0.00 H new ATOM 686 N GLY A 46 -0.013 -7.682 6.744 1.00 0.00 N ATOM 687 CA GLY A 46 -1.069 -7.036 7.523 1.00 0.00 C ATOM 688 C GLY A 46 -0.841 -5.563 7.892 1.00 0.00 C ATOM 689 O GLY A 46 -1.487 -5.065 8.814 1.00 0.00 O ATOM 0 H GLY A 46 -0.376 -8.428 6.150 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.000 -7.107 6.961 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -1.208 -7.601 8.444 1.00 0.00 H new ATOM 693 N ASN A 47 0.028 -4.828 7.171 1.00 0.00 N ATOM 694 CA ASN A 47 0.217 -3.409 7.482 1.00 0.00 C ATOM 695 C ASN A 47 -1.147 -2.795 7.299 1.00 0.00 C ATOM 696 O ASN A 47 -1.759 -2.243 8.214 1.00 0.00 O ATOM 697 CB ASN A 47 1.204 -2.827 6.459 1.00 0.00 C ATOM 698 CG ASN A 47 1.867 -1.570 7.003 1.00 0.00 C ATOM 699 OD1 ASN A 47 2.338 -0.684 6.172 1.00 0.00 O flip ATOM 700 ND2 ASN A 47 2.001 -1.417 8.217 1.00 0.00 N flip ATOM 0 H ASN A 47 0.590 -5.182 6.397 1.00 0.00 H new ATOM 0 HA ASN A 47 0.609 -3.227 8.483 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.965 -3.569 6.218 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.680 -2.595 5.532 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.630 -2.114 8.863 1.00 0.00 H new ATOM 0 HD22 ASN A 47 2.483 -0.593 8.577 1.00 0.00 H new ATOM 707 N ILE A 48 -1.635 -3.036 6.100 1.00 0.00 N ATOM 708 CA ILE A 48 -2.969 -2.648 5.744 1.00 0.00 C ATOM 709 C ILE A 48 -3.795 -3.862 6.045 1.00 0.00 C ATOM 710 O ILE A 48 -3.289 -4.979 5.912 1.00 0.00 O ATOM 711 CB ILE A 48 -3.085 -2.262 4.279 1.00 0.00 C ATOM 712 CG1 ILE A 48 -2.543 -3.387 3.417 1.00 0.00 C ATOM 713 CG2 ILE A 48 -2.304 -0.980 4.004 1.00 0.00 C ATOM 714 CD1 ILE A 48 -2.898 -3.115 1.955 1.00 0.00 C ATOM 0 H ILE A 48 -1.117 -3.503 5.356 1.00 0.00 H new ATOM 0 HA ILE A 48 -3.293 -1.765 6.295 1.00 0.00 H new ATOM 0 HB ILE A 48 -4.134 -2.089 4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.462 -3.462 3.533 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -2.965 -4.341 3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -2.397 -0.716 2.950 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -2.704 -0.172 4.617 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -1.253 -1.135 4.248 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.511 -3.920 1.331 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -3.981 -3.061 1.848 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -2.455 -2.169 1.643 1.00 0.00 H new ATOM 726 N SER A 49 -5.026 -3.696 6.464 1.00 0.00 N ATOM 727 CA SER A 49 -5.819 -4.850 6.795 1.00 0.00 C ATOM 728 C SER A 49 -6.738 -5.217 5.655 1.00 0.00 C ATOM 729 O SER A 49 -6.933 -4.457 4.722 1.00 0.00 O ATOM 730 CB SER A 49 -6.643 -4.569 8.055 1.00 0.00 C ATOM 731 OG SER A 49 -5.761 -4.318 9.142 1.00 0.00 O ATOM 0 H SER A 49 -5.490 -2.795 6.581 1.00 0.00 H new ATOM 0 HA SER A 49 -5.147 -5.688 6.978 1.00 0.00 H new ATOM 0 HB2 SER A 49 -7.295 -3.711 7.894 1.00 0.00 H new ATOM 0 HB3 SER A 49 -7.286 -5.420 8.281 1.00 0.00 H new ATOM 0 HG SER A 49 -6.283 -4.136 9.951 1.00 0.00 H new ATOM 737 N GLN A 50 -7.233 -6.426 5.723 1.00 0.00 N ATOM 738 CA GLN A 50 -8.093 -6.974 4.690 1.00 0.00 C ATOM 739 C GLN A 50 -9.255 -6.017 4.334 1.00 0.00 C ATOM 740 O GLN A 50 -9.876 -6.169 3.299 1.00 0.00 O ATOM 741 CB GLN A 50 -8.700 -8.276 5.164 1.00 0.00 C ATOM 742 CG GLN A 50 -9.290 -9.020 3.970 1.00 0.00 C ATOM 743 CD GLN A 50 -8.179 -9.428 3.004 1.00 0.00 C ATOM 744 OE1 GLN A 50 -7.238 -10.117 3.399 1.00 0.00 O ATOM 745 NE2 GLN A 50 -8.213 -9.026 1.764 1.00 0.00 N ATOM 0 H GLN A 50 -7.054 -7.066 6.497 1.00 0.00 H new ATOM 0 HA GLN A 50 -7.471 -7.124 3.807 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -7.941 -8.889 5.650 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -9.475 -8.081 5.905 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -9.828 -9.904 4.312 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -10.013 -8.386 3.458 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -8.991 -8.455 1.434 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -7.461 -9.282 1.124 1.00 0.00 H new ATOM 754 N LYS A 51 -9.528 -5.013 5.167 1.00 0.00 N ATOM 755 CA LYS A 51 -10.582 -4.050 4.851 1.00 0.00 C ATOM 756 C LYS A 51 -9.989 -3.034 3.895 1.00 0.00 C ATOM 757 O LYS A 51 -10.619 -2.584 2.944 1.00 0.00 O ATOM 758 CB LYS A 51 -11.119 -3.378 6.120 1.00 0.00 C ATOM 759 CG LYS A 51 -10.066 -2.464 6.756 1.00 0.00 C ATOM 760 CD LYS A 51 -10.659 -1.831 8.018 1.00 0.00 C ATOM 761 CE LYS A 51 -9.662 -0.843 8.631 1.00 0.00 C ATOM 762 NZ LYS A 51 -8.430 -1.568 9.058 1.00 0.00 N ATOM 0 H LYS A 51 -9.044 -4.847 6.049 1.00 0.00 H new ATOM 0 HA LYS A 51 -11.432 -4.552 4.390 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -12.009 -2.797 5.877 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -11.422 -4.141 6.837 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -9.171 -3.035 7.005 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.764 -1.689 6.051 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -11.589 -1.317 7.774 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -10.905 -2.608 8.742 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.408 -0.071 7.905 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.114 -0.340 9.486 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.933 -1.011 9.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -8.691 -2.494 9.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.806 -1.705 8.237 1.00 0.00 H new ATOM 776 N GLN A 52 -8.727 -2.756 4.155 1.00 0.00 N ATOM 777 CA GLN A 52 -7.922 -1.877 3.348 1.00 0.00 C ATOM 778 C GLN A 52 -7.441 -2.621 2.103 1.00 0.00 C ATOM 779 O GLN A 52 -7.209 -2.005 1.064 1.00 0.00 O ATOM 780 CB GLN A 52 -6.708 -1.437 4.152 1.00 0.00 C ATOM 781 CG GLN A 52 -6.915 -0.056 4.779 1.00 0.00 C ATOM 782 CD GLN A 52 -5.732 0.254 5.697 1.00 0.00 C ATOM 783 OE1 GLN A 52 -4.768 1.038 5.285 1.00 0.00 O flip ATOM 784 NE2 GLN A 52 -5.677 -0.243 6.822 1.00 0.00 N flip ATOM 0 H GLN A 52 -8.226 -3.147 4.953 1.00 0.00 H new ATOM 0 HA GLN A 52 -8.515 -1.011 3.054 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -6.507 -2.167 4.937 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -5.831 -1.415 3.505 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -6.997 0.703 4.001 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -7.847 -0.035 5.345 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -6.426 -0.854 7.147 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -4.882 -0.043 7.429 1.00 0.00 H new ATOM 793 N ALA A 53 -7.390 -3.963 2.174 1.00 0.00 N ATOM 794 CA ALA A 53 -7.040 -4.716 0.977 1.00 0.00 C ATOM 795 C ALA A 53 -8.300 -4.920 0.158 1.00 0.00 C ATOM 796 O ALA A 53 -8.318 -4.737 -1.047 1.00 0.00 O ATOM 797 CB ALA A 53 -6.397 -6.053 1.310 1.00 0.00 C ATOM 0 H ALA A 53 -7.578 -4.519 3.008 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.302 -4.151 0.407 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -6.153 -6.579 0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.486 -5.886 1.884 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.091 -6.654 1.898 1.00 0.00 H new ATOM 803 N ASP A 54 -9.366 -5.291 0.854 1.00 0.00 N ATOM 804 CA ASP A 54 -10.650 -5.502 0.198 1.00 0.00 C ATOM 805 C ASP A 54 -11.172 -4.224 -0.405 1.00 0.00 C ATOM 806 O ASP A 54 -11.728 -4.228 -1.504 1.00 0.00 O ATOM 807 CB ASP A 54 -11.700 -6.062 1.155 1.00 0.00 C ATOM 808 CG ASP A 54 -11.410 -7.523 1.487 1.00 0.00 C ATOM 809 OD1 ASP A 54 -10.605 -8.117 0.792 1.00 0.00 O ATOM 810 OD2 ASP A 54 -12.006 -8.026 2.424 1.00 0.00 O ATOM 0 H ASP A 54 -9.369 -5.451 1.861 1.00 0.00 H new ATOM 0 HA ASP A 54 -10.472 -6.233 -0.591 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -11.714 -5.472 2.072 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -12.690 -5.976 0.706 1.00 0.00 H new ATOM 815 N SER A 55 -10.980 -3.131 0.298 1.00 0.00 N ATOM 816 CA SER A 55 -11.427 -1.867 -0.220 1.00 0.00 C ATOM 817 C SER A 55 -10.637 -1.505 -1.473 1.00 0.00 C ATOM 818 O SER A 55 -11.204 -0.989 -2.438 1.00 0.00 O ATOM 819 CB SER A 55 -11.314 -0.773 0.843 1.00 0.00 C ATOM 820 OG SER A 55 -12.242 -1.036 1.889 1.00 0.00 O ATOM 0 H SER A 55 -10.527 -3.094 1.211 1.00 0.00 H new ATOM 0 HA SER A 55 -12.479 -1.952 -0.492 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.300 -0.740 1.241 1.00 0.00 H new ATOM 0 HB3 SER A 55 -11.515 0.203 0.400 1.00 0.00 H new ATOM 0 HG SER A 55 -12.007 -1.879 2.330 1.00 0.00 H new ATOM 826 N TYR A 56 -9.317 -1.747 -1.484 1.00 0.00 N ATOM 827 CA TYR A 56 -8.554 -1.382 -2.678 1.00 0.00 C ATOM 828 C TYR A 56 -8.894 -2.330 -3.821 1.00 0.00 C ATOM 829 O TYR A 56 -9.070 -1.920 -4.962 1.00 0.00 O ATOM 830 CB TYR A 56 -7.056 -1.382 -2.450 1.00 0.00 C ATOM 831 CG TYR A 56 -6.499 -0.407 -3.454 1.00 0.00 C ATOM 832 CD1 TYR A 56 -6.042 0.840 -3.025 1.00 0.00 C ATOM 833 CD2 TYR A 56 -6.508 -0.717 -4.814 1.00 0.00 C ATOM 834 CE1 TYR A 56 -5.581 1.777 -3.954 1.00 0.00 C ATOM 835 CE2 TYR A 56 -6.044 0.217 -5.743 1.00 0.00 C ATOM 836 CZ TYR A 56 -5.582 1.465 -5.314 1.00 0.00 C ATOM 837 OH TYR A 56 -5.128 2.387 -6.236 1.00 0.00 O ATOM 0 H TYR A 56 -8.783 -2.170 -0.724 1.00 0.00 H new ATOM 0 HA TYR A 56 -8.840 -0.361 -2.931 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -6.814 -1.079 -1.431 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -6.637 -2.378 -2.595 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -6.045 1.082 -1.972 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -6.873 -1.677 -5.148 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -5.225 2.740 -3.620 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -6.042 -0.025 -6.795 1.00 0.00 H new ATOM 0 HH TYR A 56 -4.823 3.193 -5.770 1.00 0.00 H new ATOM 847 N LYS A 57 -9.021 -3.602 -3.477 1.00 0.00 N ATOM 848 CA LYS A 57 -9.391 -4.637 -4.441 1.00 0.00 C ATOM 849 C LYS A 57 -10.740 -4.266 -5.057 1.00 0.00 C ATOM 850 O LYS A 57 -11.059 -4.629 -6.179 1.00 0.00 O ATOM 851 CB LYS A 57 -9.513 -5.984 -3.735 1.00 0.00 C ATOM 852 CG LYS A 57 -9.791 -7.081 -4.764 1.00 0.00 C ATOM 853 CD LYS A 57 -9.864 -8.437 -4.059 1.00 0.00 C ATOM 854 CE LYS A 57 -10.140 -9.535 -5.088 1.00 0.00 C ATOM 855 NZ LYS A 57 -10.193 -10.859 -4.407 1.00 0.00 N ATOM 0 H LYS A 57 -8.873 -3.949 -2.529 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.627 -4.710 -5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.594 -6.206 -3.192 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.317 -5.949 -3.000 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -10.728 -6.878 -5.283 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -9.005 -7.094 -5.519 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.928 -8.639 -3.539 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -10.651 -8.425 -3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -11.083 -9.340 -5.598 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -9.360 -9.538 -5.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.381 -11.603 -5.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -9.283 -11.046 -3.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -10.952 -10.854 -3.697 1.00 0.00 H new ATOM 869 N ALA A 58 -11.471 -3.472 -4.292 1.00 0.00 N ATOM 870 CA ALA A 58 -12.742 -2.939 -4.731 1.00 0.00 C ATOM 871 C ALA A 58 -12.508 -1.971 -5.900 1.00 0.00 C ATOM 872 O ALA A 58 -13.243 -1.991 -6.887 1.00 0.00 O ATOM 873 CB ALA A 58 -13.445 -2.241 -3.567 1.00 0.00 C ATOM 0 H ALA A 58 -11.198 -3.182 -3.353 1.00 0.00 H new ATOM 0 HA ALA A 58 -13.386 -3.749 -5.074 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -14.401 -1.842 -3.906 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -13.615 -2.957 -2.763 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -12.821 -1.425 -3.201 1.00 0.00 H new ATOM 879 N TYR A 59 -11.440 -1.162 -5.803 1.00 0.00 N ATOM 880 CA TYR A 59 -11.062 -0.229 -6.876 1.00 0.00 C ATOM 881 C TYR A 59 -10.674 -0.984 -8.148 1.00 0.00 C ATOM 882 O TYR A 59 -11.152 -0.683 -9.241 1.00 0.00 O ATOM 883 CB TYR A 59 -9.894 0.652 -6.421 1.00 0.00 C ATOM 884 CG TYR A 59 -9.455 1.545 -7.557 1.00 0.00 C ATOM 885 CD1 TYR A 59 -10.202 2.680 -7.893 1.00 0.00 C ATOM 886 CD2 TYR A 59 -8.291 1.236 -8.273 1.00 0.00 C ATOM 887 CE1 TYR A 59 -9.786 3.507 -8.944 1.00 0.00 C ATOM 888 CE2 TYR A 59 -7.876 2.062 -9.324 1.00 0.00 C ATOM 889 CZ TYR A 59 -8.622 3.197 -9.661 1.00 0.00 C ATOM 890 OH TYR A 59 -8.210 4.012 -10.695 1.00 0.00 O ATOM 0 H TYR A 59 -10.823 -1.136 -4.991 1.00 0.00 H new ATOM 0 HA TYR A 59 -11.925 0.399 -7.097 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -10.194 1.257 -5.566 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -9.062 0.029 -6.094 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -11.100 2.918 -7.342 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -7.714 0.361 -8.014 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -10.362 4.383 -9.202 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -6.979 1.823 -9.876 1.00 0.00 H new ATOM 0 HH TYR A 59 -7.385 3.654 -11.085 1.00 0.00 H new ATOM 1046 N VAL A 70 -0.841 -0.072 -7.057 1.00 0.00 N ATOM 1047 CA VAL A 70 0.304 -0.870 -6.612 1.00 0.00 C ATOM 1048 C VAL A 70 0.280 -2.219 -7.338 1.00 0.00 C ATOM 1049 O VAL A 70 -0.757 -2.616 -7.852 1.00 0.00 O ATOM 1050 CB VAL A 70 0.318 -0.995 -5.075 1.00 0.00 C ATOM 1051 CG1 VAL A 70 -1.038 -1.457 -4.541 1.00 0.00 C ATOM 1052 CG2 VAL A 70 1.389 -1.994 -4.668 1.00 0.00 C ATOM 0 HA VAL A 70 1.240 -0.375 -6.872 1.00 0.00 H new ATOM 0 HB VAL A 70 0.532 -0.014 -4.651 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -0.994 -1.535 -3.455 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.805 -0.735 -4.822 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.283 -2.431 -4.965 1.00 0.00 H new ATOM 0 HG21 VAL A 70 1.405 -2.088 -3.582 1.00 0.00 H new ATOM 0 HG22 VAL A 70 1.169 -2.964 -5.113 1.00 0.00 H new ATOM 0 HG23 VAL A 70 2.362 -1.647 -5.017 1.00 0.00 H new ATOM 1062 N ALA A 71 1.439 -2.877 -7.484 1.00 0.00 N ATOM 1063 CA ALA A 71 1.492 -4.113 -8.265 1.00 0.00 C ATOM 1064 C ALA A 71 0.705 -5.277 -7.666 1.00 0.00 C ATOM 1065 O ALA A 71 1.296 -6.191 -7.106 1.00 0.00 O ATOM 1066 CB ALA A 71 2.948 -4.542 -8.442 1.00 0.00 C ATOM 0 H ALA A 71 2.329 -2.581 -7.082 1.00 0.00 H new ATOM 0 HA ALA A 71 1.019 -3.880 -9.219 1.00 0.00 H new ATOM 0 HB1 ALA A 71 2.988 -5.463 -9.024 1.00 0.00 H new ATOM 0 HB2 ALA A 71 3.497 -3.759 -8.964 1.00 0.00 H new ATOM 0 HB3 ALA A 71 3.399 -4.711 -7.464 1.00 0.00 H new