USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 353 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 19 SER OG : rot 31:sc= 0.0267 USER MOD Single : A 24 LYS NZ :NH3+ -162:sc= 0.0279 (180deg=0.00223) USER MOD Single : A 28 ASN : amide:sc= -1.49 K(o=-1.5,f=-0.51) USER MOD Single : A 33 LYS NZ :NH3+ -124:sc= -2.6 (180deg=-5.08!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.538) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.0298 K(o=-0.03,f=-2.3!) USER MOD Single : A 46 ASN : amide:sc= -0.598 X(o=-0.6,f=-0.87) USER MOD Single : A 48 LYS NZ :NH3+ -160:sc= -0.42 (180deg=-0.959) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -161:sc= -0.0182 (180deg=-0.383) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.925 3.485 -3.175 1.00 0.49 N ATOM 274 CA SER A 19 5.049 2.352 -3.587 1.00 0.33 C ATOM 275 C SER A 19 3.971 2.117 -2.527 1.00 0.29 C ATOM 276 O SER A 19 2.826 1.857 -2.840 1.00 0.28 O ATOM 277 CB SER A 19 5.889 1.085 -3.734 1.00 0.41 C ATOM 278 OG SER A 19 6.780 1.234 -4.832 1.00 0.80 O ATOM 0 HA SER A 19 4.577 2.595 -4.539 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.451 0.899 -2.818 1.00 0.41 H new ATOM 0 HB3 SER A 19 5.242 0.222 -3.891 1.00 0.41 H new ATOM 0 HG SER A 19 7.022 2.179 -4.931 1.00 0.80 H new ATOM 284 N LEU A 20 4.325 2.210 -1.275 1.00 0.31 N ATOM 285 CA LEU A 20 3.315 1.995 -0.201 1.00 0.32 C ATOM 286 C LEU A 20 2.246 3.086 -0.277 1.00 0.25 C ATOM 287 O LEU A 20 1.062 2.812 -0.236 1.00 0.23 O ATOM 288 CB LEU A 20 4.015 2.036 1.169 1.00 0.41 C ATOM 289 CG LEU A 20 4.679 0.675 1.472 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.804 0.865 2.492 1.00 0.99 C ATOM 291 CD2 LEU A 20 3.646 -0.300 2.061 1.00 1.09 C ATOM 0 H LEU A 20 5.268 2.425 -0.950 1.00 0.31 H new ATOM 0 HA LEU A 20 2.839 1.024 -0.332 1.00 0.32 H new ATOM 0 HB2 LEU A 20 4.767 2.825 1.177 1.00 0.41 H new ATOM 0 HB3 LEU A 20 3.291 2.277 1.948 1.00 0.41 H new ATOM 0 HG LEU A 20 5.079 0.270 0.542 1.00 0.45 H new ATOM 0 HD11 LEU A 20 6.270 -0.097 2.703 1.00 0.99 H new ATOM 0 HD12 LEU A 20 6.550 1.549 2.087 1.00 0.99 H new ATOM 0 HD13 LEU A 20 5.394 1.279 3.413 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.126 -1.256 2.270 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.241 0.113 2.985 1.00 1.09 H new ATOM 0 HD23 LEU A 20 2.837 -0.449 1.346 1.00 1.09 H new ATOM 303 N ALA A 21 2.650 4.320 -0.385 1.00 0.24 N ATOM 304 CA ALA A 21 1.655 5.420 -0.459 1.00 0.22 C ATOM 305 C ALA A 21 0.758 5.236 -1.686 1.00 0.18 C ATOM 306 O ALA A 21 -0.451 5.303 -1.594 1.00 0.19 O ATOM 307 CB ALA A 21 2.381 6.763 -0.555 1.00 0.27 C ATOM 0 H ALA A 21 3.626 4.613 -0.425 1.00 0.24 H new ATOM 0 HA ALA A 21 1.038 5.401 0.440 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.649 7.569 -0.609 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.008 6.901 0.325 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.003 6.777 -1.450 1.00 0.27 H new ATOM 313 N GLU A 22 1.333 5.015 -2.836 1.00 0.18 N ATOM 314 CA GLU A 22 0.494 4.846 -4.057 1.00 0.19 C ATOM 315 C GLU A 22 -0.447 3.655 -3.882 1.00 0.18 C ATOM 316 O GLU A 22 -1.624 3.735 -4.178 1.00 0.21 O ATOM 317 CB GLU A 22 1.393 4.608 -5.271 1.00 0.24 C ATOM 318 CG GLU A 22 0.546 4.649 -6.543 1.00 0.50 C ATOM 319 CD GLU A 22 1.440 4.431 -7.765 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.649 4.453 -7.603 1.00 1.27 O ATOM 321 OE2 GLU A 22 0.899 4.247 -8.844 1.00 1.15 O ATOM 0 H GLU A 22 2.340 4.944 -2.983 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.095 5.751 -4.211 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.173 5.368 -5.315 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.893 3.643 -5.184 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.225 3.880 -6.503 1.00 0.50 H new ATOM 0 HG3 GLU A 22 0.035 5.609 -6.621 1.00 0.50 H new ATOM 328 N ALA A 23 0.053 2.552 -3.401 1.00 0.18 N ATOM 329 CA ALA A 23 -0.826 1.367 -3.211 1.00 0.19 C ATOM 330 C ALA A 23 -1.945 1.734 -2.240 1.00 0.15 C ATOM 331 O ALA A 23 -3.098 1.412 -2.452 1.00 0.16 O ATOM 332 CB ALA A 23 -0.007 0.212 -2.630 1.00 0.23 C ATOM 0 H ALA A 23 1.028 2.420 -3.132 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.249 1.063 -4.168 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.651 -0.656 -2.491 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.801 -0.042 -3.316 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.412 0.511 -1.669 1.00 0.23 H new ATOM 338 N LYS A 24 -1.613 2.413 -1.178 1.00 0.15 N ATOM 339 CA LYS A 24 -2.652 2.813 -0.194 1.00 0.18 C ATOM 340 C LYS A 24 -3.551 3.888 -0.813 1.00 0.19 C ATOM 341 O LYS A 24 -4.752 3.885 -0.632 1.00 0.26 O ATOM 342 CB LYS A 24 -1.966 3.365 1.057 1.00 0.22 C ATOM 343 CG LYS A 24 -1.270 2.222 1.800 1.00 0.21 C ATOM 344 CD LYS A 24 -0.583 2.771 3.052 1.00 0.27 C ATOM 345 CE LYS A 24 0.113 1.630 3.795 1.00 0.53 C ATOM 346 NZ LYS A 24 1.020 2.190 4.835 1.00 1.23 N ATOM 0 H LYS A 24 -0.664 2.708 -0.950 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.262 1.951 0.076 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.240 4.129 0.780 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.699 3.843 1.707 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.997 1.458 2.076 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.537 1.744 1.150 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.143 3.535 2.775 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.316 3.248 3.702 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.628 0.978 4.257 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.681 1.019 3.094 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.706 1.464 5.125 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.528 3.011 4.447 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.461 2.487 5.660 1.00 1.23 H new ATOM 360 N VAL A 25 -2.977 4.808 -1.545 1.00 0.19 N ATOM 361 CA VAL A 25 -3.800 5.881 -2.176 1.00 0.23 C ATOM 362 C VAL A 25 -4.714 5.271 -3.246 1.00 0.24 C ATOM 363 O VAL A 25 -5.889 5.574 -3.312 1.00 0.27 O ATOM 364 CB VAL A 25 -2.880 6.935 -2.804 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.700 7.902 -3.662 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.179 7.726 -1.692 1.00 0.29 C ATOM 0 H VAL A 25 -1.976 4.862 -1.732 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.418 6.358 -1.415 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.141 6.434 -3.429 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.038 8.647 -4.104 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.203 7.348 -4.454 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.443 8.400 -3.039 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.524 8.476 -2.136 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.926 8.219 -1.070 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.588 7.046 -1.079 1.00 0.29 H new ATOM 376 N LEU A 26 -4.192 4.414 -4.082 1.00 0.22 N ATOM 377 CA LEU A 26 -5.048 3.794 -5.135 1.00 0.25 C ATOM 378 C LEU A 26 -6.191 3.023 -4.476 1.00 0.23 C ATOM 379 O LEU A 26 -7.334 3.127 -4.873 1.00 0.28 O ATOM 380 CB LEU A 26 -4.213 2.826 -5.984 1.00 0.26 C ATOM 381 CG LEU A 26 -3.213 3.592 -6.860 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.267 2.584 -7.522 1.00 0.73 C ATOM 383 CD2 LEU A 26 -3.954 4.392 -7.950 1.00 0.78 C ATOM 0 H LEU A 26 -3.216 4.118 -4.082 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.452 4.580 -5.773 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.678 2.134 -5.334 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.871 2.227 -6.614 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.650 4.289 -6.239 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.550 3.115 -8.148 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.733 2.026 -6.752 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.844 1.893 -8.137 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.230 4.929 -8.562 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.524 3.708 -8.579 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.632 5.105 -7.481 1.00 0.78 H new ATOM 395 N ALA A 27 -5.892 2.248 -3.474 1.00 0.18 N ATOM 396 CA ALA A 27 -6.955 1.464 -2.788 1.00 0.18 C ATOM 397 C ALA A 27 -7.872 2.404 -1.998 1.00 0.16 C ATOM 398 O ALA A 27 -9.039 2.131 -1.811 1.00 0.19 O ATOM 399 CB ALA A 27 -6.299 0.461 -1.834 1.00 0.20 C ATOM 0 H ALA A 27 -4.952 2.123 -3.098 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.551 0.932 -3.530 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -7.071 -0.118 -1.327 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.654 -0.211 -2.400 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.704 0.997 -1.095 1.00 0.20 H new ATOM 405 N ASN A 28 -7.349 3.495 -1.514 1.00 0.15 N ATOM 406 CA ASN A 28 -8.185 4.435 -0.713 1.00 0.14 C ATOM 407 C ASN A 28 -9.365 4.952 -1.546 1.00 0.15 C ATOM 408 O ASN A 28 -10.494 4.942 -1.100 1.00 0.18 O ATOM 409 CB ASN A 28 -7.323 5.618 -0.268 1.00 0.15 C ATOM 410 CG ASN A 28 -8.168 6.592 0.556 1.00 0.17 C ATOM 411 OD1 ASN A 28 -8.760 7.506 0.018 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.247 6.435 1.849 1.00 0.22 N ATOM 0 H ASN A 28 -6.377 3.778 -1.638 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.576 3.906 0.156 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.479 5.263 0.324 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.910 6.127 -1.139 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.806 7.080 2.408 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.750 5.667 2.301 1.00 0.22 H new ATOM 419 N ARG A 29 -9.124 5.416 -2.739 1.00 0.18 N ATOM 420 CA ARG A 29 -10.252 5.945 -3.562 1.00 0.22 C ATOM 421 C ARG A 29 -11.181 4.816 -4.024 1.00 0.19 C ATOM 422 O ARG A 29 -12.355 5.032 -4.248 1.00 0.21 O ATOM 423 CB ARG A 29 -9.707 6.690 -4.783 1.00 0.31 C ATOM 424 CG ARG A 29 -8.635 5.841 -5.493 1.00 1.18 C ATOM 425 CD ARG A 29 -8.424 6.320 -6.956 1.00 1.46 C ATOM 426 NE ARG A 29 -6.966 6.572 -7.220 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.269 7.396 -6.485 1.00 2.79 C ATOM 428 NH1 ARG A 29 -6.841 8.064 -5.522 1.00 2.95 N ATOM 429 NH2 ARG A 29 -5.002 7.576 -6.734 1.00 3.73 N ATOM 0 H ARG A 29 -8.205 5.453 -3.179 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.826 6.631 -2.940 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -10.520 6.913 -5.474 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.280 7.644 -4.474 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.694 5.905 -4.946 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -8.935 4.793 -5.489 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -8.801 5.568 -7.649 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.995 7.232 -7.133 1.00 1.46 H new ATOM 0 HE ARG A 29 -6.510 6.087 -7.993 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -7.837 7.944 -5.340 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -6.292 8.706 -4.951 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -4.557 7.074 -7.502 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -4.456 8.219 -6.161 1.00 3.73 H new ATOM 443 N GLU A 30 -10.682 3.622 -4.182 1.00 0.21 N ATOM 444 CA GLU A 30 -11.574 2.517 -4.646 1.00 0.28 C ATOM 445 C GLU A 30 -12.720 2.307 -3.655 1.00 0.27 C ATOM 446 O GLU A 30 -13.871 2.251 -4.035 1.00 0.33 O ATOM 447 CB GLU A 30 -10.771 1.222 -4.774 1.00 0.37 C ATOM 448 CG GLU A 30 -9.815 1.330 -5.960 1.00 0.60 C ATOM 449 CD GLU A 30 -8.842 0.150 -5.944 1.00 0.64 C ATOM 450 OE1 GLU A 30 -8.950 -0.668 -5.046 1.00 1.39 O ATOM 451 OE2 GLU A 30 -8.007 0.085 -6.830 1.00 1.33 O ATOM 0 H GLU A 30 -9.710 3.363 -4.014 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.988 2.788 -5.617 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.211 1.037 -3.857 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.445 0.376 -4.912 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -10.377 1.338 -6.894 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.264 2.269 -5.912 1.00 0.60 H new ATOM 458 N LEU A 31 -12.423 2.195 -2.392 1.00 0.23 N ATOM 459 CA LEU A 31 -13.513 1.988 -1.396 1.00 0.28 C ATOM 460 C LEU A 31 -14.433 3.204 -1.419 1.00 0.32 C ATOM 461 O LEU A 31 -15.641 3.094 -1.340 1.00 0.43 O ATOM 462 CB LEU A 31 -12.903 1.836 0.001 1.00 0.26 C ATOM 463 CG LEU A 31 -11.693 0.904 -0.071 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.234 0.543 1.344 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.061 -0.378 -0.832 1.00 0.33 C ATOM 0 H LEU A 31 -11.480 2.237 -2.006 1.00 0.23 H new ATOM 0 HA LEU A 31 -14.078 1.089 -1.642 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.603 2.810 0.387 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.644 1.434 0.692 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.885 1.413 -0.597 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.372 -0.121 1.288 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.958 1.451 1.880 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -12.045 0.042 1.873 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.193 -1.036 -0.878 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.875 -0.887 -0.315 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.377 -0.123 -1.843 1.00 0.33 H new ATOM 477 N ASP A 32 -13.857 4.363 -1.533 1.00 0.28 N ATOM 478 CA ASP A 32 -14.666 5.606 -1.571 1.00 0.35 C ATOM 479 C ASP A 32 -15.619 5.552 -2.771 1.00 0.42 C ATOM 480 O ASP A 32 -16.767 5.941 -2.683 1.00 0.54 O ATOM 481 CB ASP A 32 -13.712 6.792 -1.709 1.00 0.38 C ATOM 482 CG ASP A 32 -14.503 8.104 -1.747 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.687 8.053 -2.035 1.00 1.14 O ATOM 484 OD2 ASP A 32 -13.909 9.136 -1.484 1.00 1.12 O ATOM 0 H ASP A 32 -12.849 4.503 -1.602 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.255 5.710 -0.660 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -13.012 6.805 -0.873 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.120 6.689 -2.619 1.00 0.38 H new ATOM 489 N LYS A 33 -15.149 5.071 -3.892 1.00 0.38 N ATOM 490 CA LYS A 33 -16.022 4.989 -5.098 1.00 0.46 C ATOM 491 C LYS A 33 -17.231 4.098 -4.797 1.00 0.42 C ATOM 492 O LYS A 33 -18.361 4.459 -5.060 1.00 0.46 O ATOM 493 CB LYS A 33 -15.228 4.398 -6.264 1.00 0.58 C ATOM 494 CG LYS A 33 -16.122 4.317 -7.502 1.00 0.74 C ATOM 495 CD LYS A 33 -15.278 3.965 -8.733 1.00 1.34 C ATOM 496 CE LYS A 33 -14.607 2.599 -8.543 1.00 1.16 C ATOM 497 NZ LYS A 33 -13.369 2.760 -7.730 1.00 1.78 N ATOM 0 H LYS A 33 -14.196 4.731 -4.024 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.367 5.988 -5.364 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.355 5.016 -6.473 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.861 3.406 -6.002 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -16.896 3.564 -7.354 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -16.629 5.269 -7.658 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -15.908 3.948 -9.622 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.520 4.731 -8.894 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -15.293 1.911 -8.048 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -14.364 2.164 -9.512 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -12.557 2.375 -8.254 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -13.210 3.769 -7.536 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -13.475 2.248 -6.831 1.00 1.78 H new ATOM 511 N TYR A 34 -17.002 2.936 -4.248 1.00 0.36 N ATOM 512 CA TYR A 34 -18.136 2.022 -3.932 1.00 0.37 C ATOM 513 C TYR A 34 -18.953 2.596 -2.771 1.00 0.33 C ATOM 514 O TYR A 34 -20.148 2.391 -2.685 1.00 0.55 O ATOM 515 CB TYR A 34 -17.597 0.637 -3.565 1.00 0.40 C ATOM 516 CG TYR A 34 -17.040 -0.025 -4.806 1.00 0.59 C ATOM 517 CD1 TYR A 34 -17.915 -0.498 -5.791 1.00 1.10 C ATOM 518 CD2 TYR A 34 -15.655 -0.162 -4.976 1.00 1.03 C ATOM 519 CE1 TYR A 34 -17.410 -1.108 -6.944 1.00 1.25 C ATOM 520 CE2 TYR A 34 -15.150 -0.771 -6.131 1.00 1.16 C ATOM 521 CZ TYR A 34 -16.027 -1.245 -7.115 1.00 0.99 C ATOM 522 OH TYR A 34 -15.528 -1.845 -8.253 1.00 1.20 O ATOM 0 H TYR A 34 -16.078 2.580 -4.005 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.781 1.929 -4.806 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.820 0.725 -2.806 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.392 0.026 -3.138 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -18.982 -0.392 -5.660 1.00 1.10 H new ATOM 0 HD2 TYR A 34 -14.979 0.202 -4.217 1.00 1.03 H new ATOM 0 HE1 TYR A 34 -18.087 -1.473 -7.702 1.00 1.25 H new ATOM 0 HE2 TYR A 34 -14.083 -0.875 -6.263 1.00 1.16 H new ATOM 0 HH TYR A 34 -14.549 -1.858 -8.213 1.00 1.20 H new ATOM 532 N GLY A 35 -18.325 3.327 -1.886 1.00 0.24 N ATOM 533 CA GLY A 35 -19.072 3.931 -0.736 1.00 0.31 C ATOM 534 C GLY A 35 -18.931 3.057 0.514 1.00 0.31 C ATOM 535 O GLY A 35 -19.707 3.164 1.442 1.00 0.36 O ATOM 0 H GLY A 35 -17.326 3.533 -1.908 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.690 4.932 -0.532 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -20.125 4.038 -0.995 1.00 0.31 H new ATOM 539 N VAL A 36 -17.945 2.203 0.558 1.00 0.33 N ATOM 540 CA VAL A 36 -17.767 1.343 1.764 1.00 0.38 C ATOM 541 C VAL A 36 -17.482 2.239 2.975 1.00 0.42 C ATOM 542 O VAL A 36 -17.164 3.403 2.834 1.00 0.45 O ATOM 543 CB VAL A 36 -16.599 0.373 1.546 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.716 -0.806 2.518 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.637 -0.151 0.108 1.00 0.66 C ATOM 0 H VAL A 36 -17.259 2.063 -0.183 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.674 0.764 1.940 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.659 0.895 1.724 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.884 -1.492 2.359 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -16.691 -0.436 3.543 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.656 -1.329 2.344 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.808 -0.841 -0.050 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.579 -0.671 -0.065 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.551 0.685 -0.586 1.00 0.66 H new ATOM 555 N SER A 37 -17.600 1.711 4.162 1.00 0.55 N ATOM 556 CA SER A 37 -17.343 2.542 5.373 1.00 0.64 C ATOM 557 C SER A 37 -15.927 3.120 5.310 1.00 0.50 C ATOM 558 O SER A 37 -15.023 2.521 4.762 1.00 0.93 O ATOM 559 CB SER A 37 -17.484 1.673 6.624 1.00 0.96 C ATOM 560 OG SER A 37 -18.805 1.151 6.688 1.00 1.56 O ATOM 0 H SER A 37 -17.863 0.743 4.346 1.00 0.55 H new ATOM 0 HA SER A 37 -18.064 3.358 5.412 1.00 0.64 H new ATOM 0 HB2 SER A 37 -16.760 0.859 6.598 1.00 0.96 H new ATOM 0 HB3 SER A 37 -17.270 2.262 7.516 1.00 0.96 H new ATOM 0 HG SER A 37 -18.898 0.592 7.488 1.00 1.56 H new ATOM 566 N ASP A 38 -15.731 4.289 5.861 1.00 0.43 N ATOM 567 CA ASP A 38 -14.378 4.916 5.828 1.00 0.37 C ATOM 568 C ASP A 38 -13.432 4.139 6.741 1.00 0.54 C ATOM 569 O ASP A 38 -12.231 4.322 6.710 1.00 1.41 O ATOM 570 CB ASP A 38 -14.479 6.366 6.309 1.00 0.53 C ATOM 571 CG ASP A 38 -14.926 6.386 7.771 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.479 5.394 8.215 1.00 2.35 O ATOM 573 OD2 ASP A 38 -14.708 7.394 8.423 1.00 2.16 O ATOM 0 H ASP A 38 -16.451 4.837 6.333 1.00 0.43 H new ATOM 0 HA ASP A 38 -13.992 4.896 4.809 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -13.515 6.863 6.205 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.189 6.917 5.692 1.00 0.53 H new ATOM 578 N TYR A 39 -13.965 3.268 7.547 1.00 0.42 N ATOM 579 CA TYR A 39 -13.104 2.468 8.461 1.00 0.33 C ATOM 580 C TYR A 39 -12.105 1.637 7.646 1.00 0.25 C ATOM 581 O TYR A 39 -10.941 1.545 7.981 1.00 0.26 O ATOM 582 CB TYR A 39 -13.990 1.533 9.287 1.00 0.44 C ATOM 583 CG TYR A 39 -13.122 0.605 10.096 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.696 -0.603 9.536 1.00 1.19 C ATOM 585 CD2 TYR A 39 -12.733 0.952 11.395 1.00 1.35 C ATOM 586 CE1 TYR A 39 -11.884 -1.468 10.272 1.00 1.30 C ATOM 587 CE2 TYR A 39 -11.919 0.086 12.134 1.00 1.51 C ATOM 588 CZ TYR A 39 -11.494 -1.125 11.572 1.00 1.02 C ATOM 589 OH TYR A 39 -10.691 -1.979 12.299 1.00 1.27 O ATOM 0 H TYR A 39 -14.964 3.074 7.613 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.553 3.138 9.120 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.634 2.114 9.947 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.642 0.958 8.630 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -12.995 -0.867 8.533 1.00 1.19 H new ATOM 0 HD2 TYR A 39 -13.060 1.886 11.826 1.00 1.35 H new ATOM 0 HE1 TYR A 39 -11.557 -2.402 9.839 1.00 1.30 H new ATOM 0 HE2 TYR A 39 -11.619 0.351 13.137 1.00 1.51 H new ATOM 0 HH TYR A 39 -10.513 -1.590 13.180 1.00 1.27 H new ATOM 599 N TYR A 40 -12.557 1.014 6.594 1.00 0.25 N ATOM 600 CA TYR A 40 -11.644 0.168 5.773 1.00 0.23 C ATOM 601 C TYR A 40 -10.491 1.005 5.212 1.00 0.19 C ATOM 602 O TYR A 40 -9.359 0.563 5.185 1.00 0.19 O ATOM 603 CB TYR A 40 -12.431 -0.443 4.613 1.00 0.29 C ATOM 604 CG TYR A 40 -13.462 -1.401 5.156 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.107 -2.725 5.429 1.00 0.80 C ATOM 606 CD2 TYR A 40 -14.775 -0.967 5.380 1.00 0.66 C ATOM 607 CE1 TYR A 40 -14.063 -3.618 5.926 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.730 -1.860 5.879 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.374 -3.185 6.152 1.00 0.70 C ATOM 610 OH TYR A 40 -16.317 -4.067 6.641 1.00 0.93 O ATOM 0 H TYR A 40 -13.522 1.054 6.266 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.232 -0.619 6.405 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -12.918 0.343 4.035 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.755 -0.965 3.935 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.095 -3.059 5.256 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -15.050 0.056 5.168 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -13.789 -4.641 6.135 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.742 -1.526 6.053 1.00 0.76 H new ATOM 0 HH TYR A 40 -17.176 -3.605 6.741 1.00 0.93 H new ATOM 620 N LYS A 41 -10.749 2.210 4.779 1.00 0.18 N ATOM 621 CA LYS A 41 -9.640 3.041 4.246 1.00 0.17 C ATOM 622 C LYS A 41 -8.656 3.290 5.376 1.00 0.16 C ATOM 623 O LYS A 41 -7.455 3.231 5.202 1.00 0.17 O ATOM 624 CB LYS A 41 -10.187 4.376 3.738 1.00 0.22 C ATOM 625 CG LYS A 41 -11.010 4.142 2.467 1.00 0.79 C ATOM 626 CD LYS A 41 -11.470 5.484 1.877 1.00 1.17 C ATOM 627 CE LYS A 41 -12.707 5.994 2.618 1.00 1.68 C ATOM 628 NZ LYS A 41 -13.208 7.229 1.952 1.00 2.14 N ATOM 0 H LYS A 41 -11.670 2.648 4.772 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.150 2.529 3.418 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -10.806 4.842 4.504 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -9.366 5.062 3.531 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.413 3.600 1.734 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -11.876 3.521 2.695 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -10.666 6.216 1.951 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.696 5.365 0.817 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -13.483 5.229 2.622 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -12.461 6.203 3.659 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -13.782 7.777 2.624 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.401 7.804 1.636 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -13.791 6.969 1.131 1.00 2.14 H new ATOM 642 N ASN A 42 -9.166 3.553 6.541 1.00 0.19 N ATOM 643 CA ASN A 42 -8.273 3.791 7.698 1.00 0.21 C ATOM 644 C ASN A 42 -7.426 2.539 7.932 1.00 0.18 C ATOM 645 O ASN A 42 -6.239 2.614 8.180 1.00 0.19 O ATOM 646 CB ASN A 42 -9.114 4.090 8.940 1.00 0.25 C ATOM 647 CG ASN A 42 -8.194 4.339 10.136 1.00 0.32 C ATOM 648 OD1 ASN A 42 -8.039 3.487 10.988 1.00 1.12 O ATOM 649 ND2 ASN A 42 -7.573 5.482 10.236 1.00 1.16 N ATOM 0 H ASN A 42 -10.164 3.613 6.741 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.622 4.642 7.498 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.743 4.963 8.764 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.781 3.254 9.150 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -6.957 5.660 11.029 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -7.703 6.197 9.521 1.00 1.16 H new ATOM 656 N LEU A 43 -8.030 1.383 7.847 1.00 0.16 N ATOM 657 CA LEU A 43 -7.264 0.122 8.055 1.00 0.16 C ATOM 658 C LEU A 43 -6.161 0.023 7.000 1.00 0.14 C ATOM 659 O LEU A 43 -5.047 -0.370 7.287 1.00 0.17 O ATOM 660 CB LEU A 43 -8.216 -1.076 7.948 1.00 0.17 C ATOM 661 CG LEU A 43 -7.455 -2.393 8.158 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.724 -2.384 9.512 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.459 -3.551 8.131 1.00 0.63 C ATOM 0 H LEU A 43 -9.022 1.259 7.642 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.808 0.121 9.045 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.008 -0.985 8.691 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.696 -1.079 6.969 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.717 -2.511 7.365 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.190 -3.325 9.644 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.014 -1.558 9.537 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.450 -2.263 10.316 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -7.932 -4.493 8.279 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.191 -3.416 8.927 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -8.969 -3.568 7.168 1.00 0.63 H new ATOM 675 N ILE A 44 -6.456 0.395 5.784 1.00 0.13 N ATOM 676 CA ILE A 44 -5.419 0.345 4.716 1.00 0.13 C ATOM 677 C ILE A 44 -4.256 1.252 5.125 1.00 0.14 C ATOM 678 O ILE A 44 -3.102 0.929 4.930 1.00 0.15 O ATOM 679 CB ILE A 44 -6.027 0.842 3.395 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.051 -0.188 2.857 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.914 1.084 2.366 1.00 0.14 C ATOM 682 CD1 ILE A 44 -6.360 -1.282 2.023 1.00 0.38 C ATOM 0 H ILE A 44 -7.371 0.731 5.485 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.062 -0.676 4.582 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.547 1.783 3.574 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -7.582 -0.645 3.692 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.796 0.322 2.246 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.352 1.436 1.432 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.222 1.835 2.748 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.376 0.153 2.186 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -7.106 -1.989 1.660 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -5.850 -0.825 1.175 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -5.634 -1.808 2.643 1.00 0.38 H new ATOM 694 N ASN A 45 -4.559 2.384 5.690 1.00 0.15 N ATOM 695 CA ASN A 45 -3.484 3.319 6.113 1.00 0.19 C ATOM 696 C ASN A 45 -2.485 2.584 7.011 1.00 0.20 C ATOM 697 O ASN A 45 -1.321 2.927 7.066 1.00 0.28 O ATOM 698 CB ASN A 45 -4.103 4.486 6.883 1.00 0.22 C ATOM 699 CG ASN A 45 -3.045 5.565 7.101 1.00 0.65 C ATOM 700 OD1 ASN A 45 -2.015 5.562 6.456 1.00 1.46 O ATOM 701 ND2 ASN A 45 -3.256 6.495 7.990 1.00 0.94 N ATOM 0 H ASN A 45 -5.509 2.703 5.878 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.964 3.697 5.233 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.947 4.895 6.328 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -4.489 4.140 7.842 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -2.556 7.221 8.145 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -4.121 6.497 8.531 1.00 0.94 H new ATOM 708 N ASN A 46 -2.935 1.583 7.727 1.00 0.17 N ATOM 709 CA ASN A 46 -2.021 0.826 8.641 1.00 0.22 C ATOM 710 C ASN A 46 -1.612 -0.506 8.005 1.00 0.24 C ATOM 711 O ASN A 46 -1.182 -1.417 8.686 1.00 0.27 O ATOM 712 CB ASN A 46 -2.754 0.549 9.957 1.00 0.24 C ATOM 713 CG ASN A 46 -1.776 -0.031 10.980 1.00 0.41 C ATOM 714 OD1 ASN A 46 -0.707 0.506 11.190 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.103 -1.112 11.634 1.00 1.22 N ATOM 0 H ASN A 46 -3.901 1.255 7.718 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.125 1.420 8.822 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.193 1.470 10.341 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -3.574 -0.149 9.788 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -1.461 -1.506 12.322 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -3.001 -1.563 11.458 1.00 1.22 H new ATOM 722 N ALA A 47 -1.732 -0.638 6.711 1.00 0.24 N ATOM 723 CA ALA A 47 -1.339 -1.926 6.065 1.00 0.30 C ATOM 724 C ALA A 47 0.143 -2.191 6.343 1.00 0.51 C ATOM 725 O ALA A 47 0.972 -1.310 6.228 1.00 1.49 O ATOM 726 CB ALA A 47 -1.575 -1.839 4.553 1.00 0.21 C ATOM 0 H ALA A 47 -2.081 0.082 6.078 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.940 -2.740 6.471 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.287 -2.780 4.085 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.630 -1.646 4.360 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -0.976 -1.029 4.137 1.00 0.21 H new ATOM 732 N LYS A 48 0.483 -3.393 6.724 1.00 0.60 N ATOM 733 CA LYS A 48 1.910 -3.698 7.023 1.00 0.53 C ATOM 734 C LYS A 48 2.740 -3.677 5.734 1.00 0.42 C ATOM 735 O LYS A 48 3.858 -3.201 5.719 1.00 0.51 O ATOM 736 CB LYS A 48 2.014 -5.082 7.673 1.00 0.68 C ATOM 737 CG LYS A 48 1.424 -5.037 9.087 1.00 1.13 C ATOM 738 CD LYS A 48 1.637 -6.388 9.785 1.00 1.72 C ATOM 739 CE LYS A 48 0.891 -7.503 9.041 1.00 2.29 C ATOM 740 NZ LYS A 48 -0.434 -7.003 8.574 1.00 2.97 N ATOM 0 H LYS A 48 -0.163 -4.173 6.840 1.00 0.60 H new ATOM 0 HA LYS A 48 2.296 -2.941 7.706 1.00 0.53 H new ATOM 0 HB2 LYS A 48 1.482 -5.818 7.070 1.00 0.68 H new ATOM 0 HB3 LYS A 48 3.057 -5.397 7.714 1.00 0.68 H new ATOM 0 HG2 LYS A 48 1.897 -4.242 9.663 1.00 1.13 H new ATOM 0 HG3 LYS A 48 0.360 -4.806 9.039 1.00 1.13 H new ATOM 0 HD2 LYS A 48 2.701 -6.619 9.825 1.00 1.72 H new ATOM 0 HD3 LYS A 48 1.284 -6.331 10.815 1.00 1.72 H new ATOM 0 HE2 LYS A 48 1.482 -7.843 8.190 1.00 2.29 H new ATOM 0 HE3 LYS A 48 0.754 -8.362 9.698 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 -1.062 -7.810 8.383 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 -0.857 -6.402 9.310 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 -0.309 -6.448 7.703 1.00 2.97 H new ATOM 754 N THR A 49 2.213 -4.193 4.652 1.00 0.35 N ATOM 755 CA THR A 49 2.990 -4.204 3.372 1.00 0.42 C ATOM 756 C THR A 49 2.036 -4.099 2.177 1.00 0.62 C ATOM 757 O THR A 49 0.846 -4.316 2.299 1.00 1.59 O ATOM 758 CB THR A 49 3.784 -5.512 3.271 1.00 0.45 C ATOM 759 OG1 THR A 49 2.899 -6.612 3.415 1.00 0.57 O ATOM 760 CG2 THR A 49 4.848 -5.560 4.372 1.00 0.48 C ATOM 0 H THR A 49 1.282 -4.606 4.598 1.00 0.35 H new ATOM 0 HA THR A 49 3.672 -3.354 3.362 1.00 0.42 H new ATOM 0 HB THR A 49 4.274 -5.563 2.299 1.00 0.45 H new ATOM 0 HG1 THR A 49 3.404 -7.449 3.349 1.00 0.57 H new ATOM 0 HG21 THR A 49 5.409 -6.491 4.295 1.00 0.48 H new ATOM 0 HG22 THR A 49 5.528 -4.716 4.258 1.00 0.48 H new ATOM 0 HG23 THR A 49 4.365 -5.507 5.348 1.00 0.48 H new ATOM 768 N VAL A 50 2.552 -3.768 1.023 1.00 0.44 N ATOM 769 CA VAL A 50 1.679 -3.647 -0.182 1.00 0.33 C ATOM 770 C VAL A 50 0.978 -4.979 -0.438 1.00 0.37 C ATOM 771 O VAL A 50 -0.136 -5.021 -0.919 1.00 0.40 O ATOM 772 CB VAL A 50 2.537 -3.283 -1.398 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.230 -1.946 -1.144 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.593 -4.369 -1.627 1.00 0.44 C ATOM 0 H VAL A 50 3.541 -3.576 0.862 1.00 0.44 H new ATOM 0 HA VAL A 50 0.934 -2.869 -0.014 1.00 0.33 H new ATOM 0 HB VAL A 50 1.902 -3.206 -2.281 1.00 0.42 H new ATOM 0 HG11 VAL A 50 3.842 -1.683 -2.007 1.00 0.47 H new ATOM 0 HG12 VAL A 50 2.480 -1.172 -0.982 1.00 0.47 H new ATOM 0 HG13 VAL A 50 3.864 -2.027 -0.261 1.00 0.47 H new ATOM 0 HG21 VAL A 50 4.202 -4.108 -2.492 1.00 0.44 H new ATOM 0 HG22 VAL A 50 4.230 -4.449 -0.746 1.00 0.44 H new ATOM 0 HG23 VAL A 50 3.100 -5.324 -1.806 1.00 0.44 H new ATOM 784 N GLU A 51 1.618 -6.069 -0.117 1.00 0.43 N ATOM 785 CA GLU A 51 0.977 -7.393 -0.343 1.00 0.53 C ATOM 786 C GLU A 51 -0.319 -7.461 0.461 1.00 0.49 C ATOM 787 O GLU A 51 -1.334 -7.937 -0.008 1.00 0.62 O ATOM 788 CB GLU A 51 1.921 -8.505 0.120 1.00 0.66 C ATOM 789 CG GLU A 51 1.272 -9.869 -0.131 1.00 1.57 C ATOM 790 CD GLU A 51 2.234 -10.981 0.287 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.379 -10.671 0.572 1.00 2.14 O ATOM 792 OE2 GLU A 51 1.810 -12.124 0.311 1.00 2.64 O ATOM 0 H GLU A 51 2.553 -6.100 0.290 1.00 0.43 H new ATOM 0 HA GLU A 51 0.762 -7.521 -1.404 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.868 -8.438 -0.415 1.00 0.66 H new ATOM 0 HB3 GLU A 51 2.145 -8.387 1.180 1.00 0.66 H new ATOM 0 HG2 GLU A 51 0.342 -9.949 0.431 1.00 1.57 H new ATOM 0 HG3 GLU A 51 1.017 -9.973 -1.186 1.00 1.57 H new ATOM 799 N GLY A 52 -0.290 -6.989 1.674 1.00 0.40 N ATOM 800 CA GLY A 52 -1.516 -7.023 2.516 1.00 0.41 C ATOM 801 C GLY A 52 -2.539 -6.030 1.967 1.00 0.31 C ATOM 802 O GLY A 52 -3.732 -6.232 2.073 1.00 0.35 O ATOM 0 H GLY A 52 0.531 -6.580 2.120 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -1.937 -8.028 2.524 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.268 -6.773 3.548 1.00 0.41 H new ATOM 806 N VAL A 53 -2.084 -4.953 1.385 1.00 0.22 N ATOM 807 CA VAL A 53 -3.038 -3.948 0.836 1.00 0.15 C ATOM 808 C VAL A 53 -3.908 -4.606 -0.238 1.00 0.14 C ATOM 809 O VAL A 53 -5.113 -4.489 -0.225 1.00 0.17 O ATOM 810 CB VAL A 53 -2.258 -2.780 0.213 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.219 -1.854 -0.552 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.552 -1.995 1.321 1.00 0.14 C ATOM 0 H VAL A 53 -1.097 -4.727 1.266 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.670 -3.573 1.641 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.517 -3.171 -0.485 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.658 -1.029 -0.990 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.714 -2.417 -1.343 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -3.968 -1.459 0.135 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -0.997 -1.165 0.882 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.292 -1.607 2.021 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.863 -2.653 1.850 1.00 0.14 H new ATOM 822 N LYS A 54 -3.300 -5.285 -1.173 1.00 0.18 N ATOM 823 CA LYS A 54 -4.083 -5.937 -2.265 1.00 0.21 C ATOM 824 C LYS A 54 -4.905 -7.108 -1.712 1.00 0.20 C ATOM 825 O LYS A 54 -6.032 -7.328 -2.111 1.00 0.21 O ATOM 826 CB LYS A 54 -3.116 -6.461 -3.330 1.00 0.26 C ATOM 827 CG LYS A 54 -2.477 -5.281 -4.067 1.00 0.30 C ATOM 828 CD LYS A 54 -1.510 -5.805 -5.132 1.00 0.78 C ATOM 829 CE LYS A 54 -0.869 -4.626 -5.867 1.00 1.14 C ATOM 830 NZ LYS A 54 -1.911 -3.890 -6.638 1.00 1.73 N ATOM 0 H LYS A 54 -2.290 -5.417 -1.229 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.763 -5.204 -2.699 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.344 -7.074 -2.865 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -3.647 -7.099 -4.036 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -3.249 -4.668 -4.532 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -1.946 -4.643 -3.361 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -0.739 -6.419 -4.667 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -2.042 -6.442 -5.839 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -0.390 -3.956 -5.153 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -0.090 -4.984 -6.540 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -1.455 -3.311 -7.372 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -2.557 -4.571 -7.086 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -2.448 -3.274 -5.995 1.00 1.73 H new ATOM 844 N ALA A 55 -4.346 -7.871 -0.816 1.00 0.22 N ATOM 845 CA ALA A 55 -5.084 -9.042 -0.259 1.00 0.23 C ATOM 846 C ALA A 55 -6.264 -8.579 0.602 1.00 0.20 C ATOM 847 O ALA A 55 -7.233 -9.291 0.772 1.00 0.19 O ATOM 848 CB ALA A 55 -4.129 -9.875 0.598 1.00 0.30 C ATOM 0 H ALA A 55 -3.406 -7.735 -0.443 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.469 -9.640 -1.085 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.662 -10.733 1.008 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.299 -10.224 -0.016 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.744 -9.263 1.414 1.00 0.30 H new ATOM 854 N LEU A 56 -6.192 -7.403 1.157 1.00 0.20 N ATOM 855 CA LEU A 56 -7.305 -6.921 2.007 1.00 0.21 C ATOM 856 C LEU A 56 -8.520 -6.646 1.124 1.00 0.18 C ATOM 857 O LEU A 56 -9.601 -7.132 1.381 1.00 0.19 O ATOM 858 CB LEU A 56 -6.871 -5.635 2.724 1.00 0.26 C ATOM 859 CG LEU A 56 -7.944 -5.204 3.741 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.000 -6.204 4.915 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.620 -3.788 4.269 1.00 0.46 C ATOM 0 H LEU A 56 -5.409 -6.757 1.057 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.564 -7.674 2.752 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.921 -5.797 3.233 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.710 -4.840 1.995 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.916 -5.191 3.247 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.763 -5.887 5.627 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.246 -7.196 4.536 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.031 -6.236 5.412 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -8.381 -3.485 4.989 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.644 -3.795 4.754 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -7.607 -3.084 3.437 1.00 0.46 H new ATOM 873 N ILE A 57 -8.346 -5.881 0.076 1.00 0.16 N ATOM 874 CA ILE A 57 -9.494 -5.570 -0.828 1.00 0.17 C ATOM 875 C ILE A 57 -10.238 -6.859 -1.148 1.00 0.17 C ATOM 876 O ILE A 57 -11.447 -6.875 -1.267 1.00 0.20 O ATOM 877 CB ILE A 57 -8.977 -4.956 -2.132 1.00 0.18 C ATOM 878 CG1 ILE A 57 -7.972 -3.843 -1.820 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.144 -4.369 -2.925 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.562 -2.872 -0.792 1.00 0.21 C ATOM 0 H ILE A 57 -7.457 -5.458 -0.193 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.161 -4.863 -0.334 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.489 -5.734 -2.720 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.048 -4.274 -1.435 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.717 -3.306 -2.734 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.771 -3.933 -3.852 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.860 -5.158 -3.157 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.635 -3.597 -2.333 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -7.839 -2.085 -0.578 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.474 -2.428 -1.192 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -8.794 -3.411 0.126 1.00 0.21 H new ATOM 892 N ASP A 58 -9.533 -7.948 -1.269 1.00 0.16 N ATOM 893 CA ASP A 58 -10.233 -9.226 -1.562 1.00 0.19 C ATOM 894 C ASP A 58 -11.175 -9.522 -0.396 1.00 0.19 C ATOM 895 O ASP A 58 -12.294 -9.960 -0.577 1.00 0.22 O ATOM 896 CB ASP A 58 -9.215 -10.359 -1.705 1.00 0.21 C ATOM 897 CG ASP A 58 -8.413 -10.168 -2.993 1.00 0.50 C ATOM 898 OD1 ASP A 58 -8.898 -9.477 -3.874 1.00 1.11 O ATOM 899 OD2 ASP A 58 -7.327 -10.718 -3.079 1.00 1.17 O ATOM 0 H ASP A 58 -8.519 -8.009 -1.179 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.792 -9.146 -2.494 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.545 -10.370 -0.845 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.727 -11.321 -1.722 1.00 0.21 H new ATOM 904 N GLU A 59 -10.726 -9.264 0.804 1.00 0.18 N ATOM 905 CA GLU A 59 -11.578 -9.500 1.996 1.00 0.21 C ATOM 906 C GLU A 59 -12.706 -8.474 2.031 1.00 0.24 C ATOM 907 O GLU A 59 -13.827 -8.782 2.382 1.00 0.30 O ATOM 908 CB GLU A 59 -10.733 -9.377 3.266 1.00 0.23 C ATOM 909 CG GLU A 59 -9.767 -10.560 3.361 1.00 0.25 C ATOM 910 CD GLU A 59 -10.555 -11.838 3.656 1.00 0.38 C ATOM 911 OE1 GLU A 59 -11.676 -11.724 4.126 1.00 0.98 O ATOM 912 OE2 GLU A 59 -10.024 -12.909 3.413 1.00 1.04 O ATOM 0 H GLU A 59 -9.796 -8.897 1.006 1.00 0.18 H new ATOM 0 HA GLU A 59 -12.003 -10.502 1.941 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.176 -8.440 3.254 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.379 -9.352 4.143 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.214 -10.668 2.428 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -9.033 -10.382 4.147 1.00 0.25 H new ATOM 919 N ILE A 60 -12.414 -7.248 1.694 1.00 0.23 N ATOM 920 CA ILE A 60 -13.471 -6.207 1.741 1.00 0.27 C ATOM 921 C ILE A 60 -14.493 -6.470 0.633 1.00 0.28 C ATOM 922 O ILE A 60 -15.687 -6.473 0.864 1.00 0.33 O ATOM 923 CB ILE A 60 -12.850 -4.813 1.557 1.00 0.28 C ATOM 924 CG1 ILE A 60 -11.524 -4.708 2.331 1.00 0.29 C ATOM 925 CG2 ILE A 60 -13.818 -3.748 2.079 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.654 -5.279 3.742 1.00 0.27 C ATOM 0 H ILE A 60 -11.495 -6.926 1.390 1.00 0.23 H new ATOM 0 HA ILE A 60 -13.967 -6.244 2.711 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.658 -4.656 0.496 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -10.743 -5.243 1.791 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.215 -3.664 2.387 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.377 -2.760 1.948 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.754 -3.804 1.524 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.013 -3.921 3.137 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.699 -5.189 4.260 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -12.418 -4.726 4.289 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.938 -6.330 3.685 1.00 0.27 H new ATOM 938 N LEU A 61 -14.038 -6.701 -0.568 1.00 0.25 N ATOM 939 CA LEU A 61 -14.989 -6.975 -1.681 1.00 0.30 C ATOM 940 C LEU A 61 -15.809 -8.222 -1.349 1.00 0.33 C ATOM 941 O LEU A 61 -16.997 -8.280 -1.602 1.00 0.46 O ATOM 942 CB LEU A 61 -14.218 -7.188 -2.991 1.00 0.29 C ATOM 943 CG LEU A 61 -13.601 -5.867 -3.468 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.728 -6.146 -4.698 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.707 -4.853 -3.836 1.00 1.27 C ATOM 0 H LEU A 61 -13.051 -6.712 -0.826 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.658 -6.123 -1.804 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.434 -7.930 -2.843 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.888 -7.581 -3.755 1.00 0.29 H new ATOM 0 HG LEU A 61 -12.997 -5.442 -2.666 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.283 -5.214 -5.047 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.938 -6.848 -4.432 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.342 -6.574 -5.490 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.250 -3.922 -4.172 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.325 -5.263 -4.635 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.327 -4.658 -2.961 1.00 1.27 H new ATOM 957 N ALA A 62 -15.190 -9.219 -0.782 1.00 0.28 N ATOM 958 CA ALA A 62 -15.939 -10.459 -0.434 1.00 0.32 C ATOM 959 C ALA A 62 -16.776 -10.214 0.824 1.00 0.37 C ATOM 960 O ALA A 62 -17.606 -11.020 1.194 1.00 0.48 O ATOM 961 CB ALA A 62 -14.948 -11.595 -0.169 1.00 0.31 C ATOM 0 H ALA A 62 -14.198 -9.229 -0.544 1.00 0.28 H new ATOM 0 HA ALA A 62 -16.595 -10.731 -1.261 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -15.495 -12.503 0.086 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -14.349 -11.771 -1.062 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.294 -11.321 0.659 1.00 0.31 H new