USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 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 Set 1.1: A 28 ASN : amide:sc= -3.92! C(o=-3.9!,f=-2.3!) USER MOD Set 1.2: A 37 SER OG : rot 149:sc= 0.00329 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 163:sc= -0.997 (180deg=-1.06) USER MOD Single : A 33 LYS NZ :NH3+ 179:sc= -0.636 (180deg=-0.712) USER MOD Single : A 34 TYR OH : 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.0274 K(o=-0.027,f=-1.7!) USER MOD Single : A 45 ASN : amide:sc= -0.0323 K(o=-0.032,f=-1.8!) USER MOD Single : A 46 ASN : amide:sc= -0.329 X(o=-0.33,f=-0.78) USER MOD Single : A 48 LYS NZ :NH3+ 161:sc= -0.0483 (180deg=-0.407) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.378 USER MOD Single : A 54 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0902) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.727 4.547 -4.221 1.00 0.49 N ATOM 274 CA SER A 19 4.917 3.428 -4.783 1.00 0.33 C ATOM 275 C SER A 19 4.139 2.753 -3.650 1.00 0.29 C ATOM 276 O SER A 19 2.965 2.470 -3.778 1.00 0.28 O ATOM 277 CB SER A 19 5.840 2.405 -5.446 1.00 0.41 C ATOM 278 OG SER A 19 5.052 1.440 -6.133 1.00 0.80 O ATOM 0 HA SER A 19 4.222 3.819 -5.526 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.515 2.903 -6.142 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.461 1.917 -4.695 1.00 0.41 H new ATOM 0 HG SER A 19 5.639 0.783 -6.561 1.00 0.80 H new ATOM 284 N LEU A 20 4.780 2.499 -2.542 1.00 0.31 N ATOM 285 CA LEU A 20 4.069 1.852 -1.403 1.00 0.32 C ATOM 286 C LEU A 20 2.907 2.756 -0.970 1.00 0.25 C ATOM 287 O LEU A 20 1.780 2.323 -0.838 1.00 0.23 O ATOM 288 CB LEU A 20 5.058 1.671 -0.238 1.00 0.41 C ATOM 289 CG LEU A 20 4.577 0.559 0.706 1.00 0.45 C ATOM 290 CD1 LEU A 20 5.659 0.294 1.759 1.00 0.99 C ATOM 291 CD2 LEU A 20 3.269 0.974 1.398 1.00 1.09 C ATOM 0 H LEU A 20 5.764 2.711 -2.376 1.00 0.31 H new ATOM 0 HA LEU A 20 3.679 0.878 -1.699 1.00 0.32 H new ATOM 0 HB2 LEU A 20 6.046 1.425 -0.627 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.156 2.607 0.312 1.00 0.41 H new ATOM 0 HG LEU A 20 4.392 -0.347 0.129 1.00 0.45 H new ATOM 0 HD11 LEU A 20 5.325 -0.495 2.433 1.00 0.99 H new ATOM 0 HD12 LEU A 20 6.579 -0.017 1.265 1.00 0.99 H new ATOM 0 HD13 LEU A 20 5.843 1.205 2.329 1.00 0.99 H new ATOM 0 HD21 LEU A 20 2.940 0.176 2.064 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.436 1.883 1.976 1.00 1.09 H new ATOM 0 HD23 LEU A 20 2.502 1.158 0.646 1.00 1.09 H new ATOM 303 N ALA A 21 3.181 4.016 -0.761 1.00 0.24 N ATOM 304 CA ALA A 21 2.112 4.965 -0.344 1.00 0.22 C ATOM 305 C ALA A 21 1.049 5.062 -1.441 1.00 0.18 C ATOM 306 O ALA A 21 -0.132 5.147 -1.171 1.00 0.19 O ATOM 307 CB ALA A 21 2.725 6.346 -0.104 1.00 0.27 C ATOM 0 H ALA A 21 4.108 4.430 -0.863 1.00 0.24 H new ATOM 0 HA ALA A 21 1.648 4.605 0.575 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.944 7.043 0.201 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.478 6.278 0.681 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.190 6.702 -1.023 1.00 0.27 H new ATOM 313 N GLU A 22 1.464 5.061 -2.675 1.00 0.18 N ATOM 314 CA GLU A 22 0.486 5.162 -3.796 1.00 0.19 C ATOM 315 C GLU A 22 -0.484 3.985 -3.736 1.00 0.18 C ATOM 316 O GLU A 22 -1.667 4.135 -3.967 1.00 0.21 O ATOM 317 CB GLU A 22 1.242 5.137 -5.125 1.00 0.24 C ATOM 318 CG GLU A 22 0.259 5.271 -6.288 1.00 0.50 C ATOM 319 CD GLU A 22 1.035 5.323 -7.604 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.252 5.412 -7.548 1.00 1.15 O ATOM 321 OE2 GLU A 22 0.403 5.278 -8.645 1.00 1.27 O ATOM 0 H GLU A 22 2.442 4.994 -2.959 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.074 6.093 -3.711 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.967 5.950 -5.156 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.802 4.206 -5.217 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.432 4.428 -6.294 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.340 6.174 -6.170 1.00 0.50 H new ATOM 328 N ALA A 23 -0.002 2.812 -3.427 1.00 0.18 N ATOM 329 CA ALA A 23 -0.920 1.644 -3.357 1.00 0.19 C ATOM 330 C ALA A 23 -2.000 1.941 -2.320 1.00 0.15 C ATOM 331 O ALA A 23 -3.166 1.668 -2.525 1.00 0.16 O ATOM 332 CB ALA A 23 -0.137 0.397 -2.938 1.00 0.23 C ATOM 0 H ALA A 23 0.978 2.615 -3.222 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.373 1.466 -4.332 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.813 -0.457 -2.888 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.647 0.197 -3.669 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.313 0.562 -1.959 1.00 0.23 H new ATOM 338 N LYS A 24 -1.622 2.520 -1.213 1.00 0.15 N ATOM 339 CA LYS A 24 -2.628 2.858 -0.172 1.00 0.18 C ATOM 340 C LYS A 24 -3.615 3.868 -0.758 1.00 0.19 C ATOM 341 O LYS A 24 -4.805 3.802 -0.524 1.00 0.26 O ATOM 342 CB LYS A 24 -1.921 3.489 1.030 1.00 0.22 C ATOM 343 CG LYS A 24 -1.068 2.438 1.741 1.00 0.21 C ATOM 344 CD LYS A 24 -0.368 3.083 2.939 1.00 0.27 C ATOM 345 CE LYS A 24 0.489 2.041 3.660 1.00 0.53 C ATOM 346 NZ LYS A 24 -0.388 1.174 4.494 1.00 1.23 N ATOM 0 H LYS A 24 -0.660 2.773 -0.986 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.153 1.957 0.146 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.294 4.317 0.701 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.657 3.901 1.721 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.693 1.609 2.073 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.330 2.025 1.053 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.256 3.912 2.605 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.107 3.497 3.625 1.00 0.27 H new ATOM 0 HE2 LYS A 24 1.034 1.436 2.935 1.00 0.53 H new ATOM 0 HE3 LYS A 24 1.232 2.535 4.286 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 0.125 0.307 4.752 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 -0.661 1.685 5.358 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 -1.242 0.924 3.956 1.00 1.23 H new ATOM 360 N VAL A 25 -3.120 4.806 -1.523 1.00 0.19 N ATOM 361 CA VAL A 25 -4.016 5.827 -2.131 1.00 0.23 C ATOM 362 C VAL A 25 -4.901 5.162 -3.188 1.00 0.24 C ATOM 363 O VAL A 25 -6.100 5.351 -3.216 1.00 0.27 O ATOM 364 CB VAL A 25 -3.168 6.924 -2.783 1.00 0.27 C ATOM 365 CG1 VAL A 25 -4.062 7.859 -3.603 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.456 7.728 -1.693 1.00 0.29 C ATOM 0 H VAL A 25 -2.131 4.907 -1.752 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.646 6.268 -1.359 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.432 6.464 -3.443 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.451 8.636 -4.063 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.569 7.288 -4.381 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.803 8.320 -2.950 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.852 8.510 -2.153 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -3.196 8.182 -1.034 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.813 7.066 -1.114 1.00 0.29 H new ATOM 376 N LEU A 26 -4.317 4.387 -4.060 1.00 0.22 N ATOM 377 CA LEU A 26 -5.120 3.714 -5.120 1.00 0.25 C ATOM 378 C LEU A 26 -6.171 2.808 -4.476 1.00 0.23 C ATOM 379 O LEU A 26 -7.300 2.741 -4.921 1.00 0.28 O ATOM 380 CB LEU A 26 -4.191 2.873 -6.001 1.00 0.26 C ATOM 381 CG LEU A 26 -3.267 3.787 -6.817 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.252 2.919 -7.569 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.084 4.626 -7.822 1.00 0.78 C ATOM 0 H LEU A 26 -3.316 4.190 -4.084 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.620 4.467 -5.728 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.596 2.203 -5.380 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.781 2.247 -6.671 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.749 4.470 -6.143 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.589 3.558 -8.153 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.664 2.344 -6.853 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.780 2.237 -8.236 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.412 5.268 -8.391 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.615 3.962 -8.504 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.803 5.242 -7.282 1.00 0.78 H new ATOM 395 N ALA A 27 -5.816 2.116 -3.430 1.00 0.18 N ATOM 396 CA ALA A 27 -6.804 1.227 -2.761 1.00 0.18 C ATOM 397 C ALA A 27 -7.882 2.092 -2.110 1.00 0.16 C ATOM 398 O ALA A 27 -9.054 1.777 -2.142 1.00 0.19 O ATOM 399 CB ALA A 27 -6.098 0.393 -1.692 1.00 0.20 C ATOM 0 H ALA A 27 -4.886 2.128 -3.011 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.259 0.558 -3.492 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.822 -0.258 -1.202 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.321 -0.213 -2.158 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.647 1.055 -0.953 1.00 0.20 H new ATOM 405 N ASN A 28 -7.485 3.187 -1.520 1.00 0.15 N ATOM 406 CA ASN A 28 -8.472 4.089 -0.866 1.00 0.14 C ATOM 407 C ASN A 28 -9.454 4.612 -1.918 1.00 0.15 C ATOM 408 O ASN A 28 -10.640 4.718 -1.678 1.00 0.18 O ATOM 409 CB ASN A 28 -7.724 5.261 -0.222 1.00 0.15 C ATOM 410 CG ASN A 28 -8.623 5.946 0.811 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.737 6.324 0.510 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.181 6.117 2.029 1.00 0.22 N ATOM 0 H ASN A 28 -6.514 3.496 -1.463 1.00 0.15 H new ATOM 0 HA ASN A 28 -9.025 3.546 -0.100 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.812 4.903 0.256 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.423 5.977 -0.987 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.772 6.568 2.727 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.245 5.799 2.281 1.00 0.22 H new ATOM 419 N ARG A 29 -8.967 4.934 -3.088 1.00 0.18 N ATOM 420 CA ARG A 29 -9.867 5.447 -4.160 1.00 0.22 C ATOM 421 C ARG A 29 -10.930 4.395 -4.488 1.00 0.19 C ATOM 422 O ARG A 29 -12.079 4.713 -4.722 1.00 0.21 O ATOM 423 CB ARG A 29 -9.053 5.754 -5.421 1.00 0.31 C ATOM 424 CG ARG A 29 -8.163 6.984 -5.183 1.00 1.18 C ATOM 425 CD ARG A 29 -9.025 8.253 -4.985 1.00 1.46 C ATOM 426 NE ARG A 29 -8.427 9.402 -5.740 1.00 2.22 N ATOM 427 CZ ARG A 29 -7.146 9.665 -5.680 1.00 2.79 C ATOM 428 NH1 ARG A 29 -6.368 9.001 -4.872 1.00 2.95 N ATOM 429 NH2 ARG A 29 -6.649 10.624 -6.412 1.00 3.73 N ATOM 0 H ARG A 29 -7.983 4.863 -3.347 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.351 6.359 -3.811 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.437 4.894 -5.685 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.723 5.936 -6.261 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.538 6.822 -4.305 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.492 7.123 -6.031 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -10.042 8.069 -5.331 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -9.089 8.498 -3.925 1.00 1.46 H new ATOM 0 HE ARG A 29 -9.031 9.991 -6.313 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -6.756 8.268 -4.278 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -5.371 9.214 -4.834 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -7.258 11.164 -7.027 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -5.652 10.834 -6.369 1.00 3.73 H new ATOM 443 N GLU A 30 -10.553 3.146 -4.524 1.00 0.21 N ATOM 444 CA GLU A 30 -11.542 2.081 -4.859 1.00 0.28 C ATOM 445 C GLU A 30 -12.678 2.094 -3.832 1.00 0.27 C ATOM 446 O GLU A 30 -13.838 2.087 -4.184 1.00 0.33 O ATOM 447 CB GLU A 30 -10.840 0.717 -4.843 1.00 0.37 C ATOM 448 CG GLU A 30 -11.842 -0.392 -5.186 1.00 0.60 C ATOM 449 CD GLU A 30 -11.125 -1.743 -5.197 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.907 -1.747 -5.124 1.00 1.33 O ATOM 451 OE2 GLU A 30 -11.806 -2.752 -5.278 1.00 1.39 O ATOM 0 H GLU A 30 -9.606 2.817 -4.337 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.957 2.263 -5.850 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.020 0.712 -5.561 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.405 0.534 -3.861 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -12.651 -0.404 -4.456 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -12.294 -0.200 -6.159 1.00 0.60 H new ATOM 458 N LEU A 31 -12.357 2.121 -2.571 1.00 0.23 N ATOM 459 CA LEU A 31 -13.428 2.142 -1.532 1.00 0.28 C ATOM 460 C LEU A 31 -14.193 3.452 -1.650 1.00 0.32 C ATOM 461 O LEU A 31 -15.394 3.513 -1.475 1.00 0.43 O ATOM 462 CB LEU A 31 -12.796 2.060 -0.144 1.00 0.26 C ATOM 463 CG LEU A 31 -11.773 0.933 -0.128 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.213 0.778 1.289 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.437 -0.380 -0.570 1.00 0.33 C ATOM 0 H LEU A 31 -11.402 2.129 -2.212 1.00 0.23 H new ATOM 0 HA LEU A 31 -14.099 1.295 -1.676 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.317 3.006 0.107 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.564 1.882 0.609 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.962 1.170 -0.817 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.480 -0.028 1.304 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.735 1.709 1.595 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -12.025 0.543 1.977 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.700 -1.183 -0.557 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -13.251 -0.624 0.112 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.831 -0.266 -1.580 1.00 0.33 H new ATOM 477 N ASP A 32 -13.489 4.502 -1.939 1.00 0.28 N ATOM 478 CA ASP A 32 -14.128 5.832 -2.069 1.00 0.35 C ATOM 479 C ASP A 32 -15.174 5.780 -3.181 1.00 0.42 C ATOM 480 O ASP A 32 -16.236 6.360 -3.075 1.00 0.54 O ATOM 481 CB ASP A 32 -13.052 6.853 -2.416 1.00 0.38 C ATOM 482 CG ASP A 32 -13.673 8.250 -2.487 1.00 0.54 C ATOM 483 OD1 ASP A 32 -14.884 8.332 -2.620 1.00 1.12 O ATOM 484 OD2 ASP A 32 -12.929 9.213 -2.407 1.00 1.14 O ATOM 0 H ASP A 32 -12.481 4.495 -2.093 1.00 0.28 H new ATOM 0 HA ASP A 32 -14.615 6.113 -1.135 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.262 6.833 -1.665 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -12.591 6.600 -3.371 1.00 0.38 H new ATOM 489 N LYS A 33 -14.885 5.089 -4.249 1.00 0.38 N ATOM 490 CA LYS A 33 -15.866 5.005 -5.365 1.00 0.46 C ATOM 491 C LYS A 33 -17.162 4.375 -4.846 1.00 0.42 C ATOM 492 O LYS A 33 -18.241 4.897 -5.051 1.00 0.46 O ATOM 493 CB LYS A 33 -15.289 4.137 -6.486 1.00 0.58 C ATOM 494 CG LYS A 33 -16.296 4.050 -7.633 1.00 0.74 C ATOM 495 CD LYS A 33 -15.637 3.399 -8.855 1.00 1.34 C ATOM 496 CE LYS A 33 -15.169 1.981 -8.511 1.00 1.16 C ATOM 497 NZ LYS A 33 -16.196 1.299 -7.674 1.00 1.78 N ATOM 0 H LYS A 33 -14.013 4.580 -4.396 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.072 6.003 -5.751 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.351 4.562 -6.843 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -15.064 3.139 -6.109 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -17.164 3.468 -7.323 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -16.655 5.046 -7.890 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -16.344 3.365 -9.684 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -14.789 4.000 -9.183 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -14.997 1.413 -9.425 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -14.220 2.021 -7.977 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -15.881 0.332 -7.458 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -16.328 1.827 -6.787 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -17.097 1.262 -8.192 1.00 1.78 H new ATOM 511 N TYR A 34 -17.070 3.265 -4.162 1.00 0.36 N ATOM 512 CA TYR A 34 -18.303 2.623 -3.621 1.00 0.37 C ATOM 513 C TYR A 34 -18.865 3.484 -2.487 1.00 0.33 C ATOM 514 O TYR A 34 -20.060 3.536 -2.268 1.00 0.55 O ATOM 515 CB TYR A 34 -17.978 1.223 -3.093 1.00 0.40 C ATOM 516 CG TYR A 34 -17.665 0.306 -4.251 1.00 0.59 C ATOM 517 CD1 TYR A 34 -18.708 -0.283 -4.977 1.00 1.03 C ATOM 518 CD2 TYR A 34 -16.336 0.040 -4.598 1.00 1.10 C ATOM 519 CE1 TYR A 34 -18.421 -1.135 -6.049 1.00 1.16 C ATOM 520 CE2 TYR A 34 -16.049 -0.812 -5.671 1.00 1.25 C ATOM 521 CZ TYR A 34 -17.091 -1.400 -6.397 1.00 0.99 C ATOM 522 OH TYR A 34 -16.808 -2.240 -7.455 1.00 1.20 O ATOM 0 H TYR A 34 -16.198 2.777 -3.955 1.00 0.36 H new ATOM 0 HA TYR A 34 -19.043 2.537 -4.417 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -17.128 1.268 -2.412 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.822 0.833 -2.524 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -19.734 -0.079 -4.709 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -15.531 0.492 -4.038 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -19.226 -1.589 -6.608 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -15.023 -1.016 -5.939 1.00 1.25 H new ATOM 0 HH TYR A 34 -15.837 -2.315 -7.562 1.00 1.20 H new ATOM 532 N GLY A 35 -18.010 4.163 -1.764 1.00 0.24 N ATOM 533 CA GLY A 35 -18.480 5.030 -0.636 1.00 0.31 C ATOM 534 C GLY A 35 -18.259 4.310 0.696 1.00 0.31 C ATOM 535 O GLY A 35 -18.406 4.888 1.755 1.00 0.36 O ATOM 0 H GLY A 35 -17.000 4.155 -1.906 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -17.939 5.976 -0.643 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.537 5.266 -0.762 1.00 0.31 H new ATOM 539 N VAL A 36 -17.904 3.056 0.656 1.00 0.33 N ATOM 540 CA VAL A 36 -17.670 2.306 1.919 1.00 0.38 C ATOM 541 C VAL A 36 -16.306 2.689 2.490 1.00 0.42 C ATOM 542 O VAL A 36 -15.756 2.006 3.322 1.00 0.45 O ATOM 543 CB VAL A 36 -17.703 0.804 1.636 1.00 0.41 C ATOM 544 CG1 VAL A 36 -19.058 0.426 1.034 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.588 0.445 0.651 1.00 0.66 C ATOM 0 H VAL A 36 -17.766 2.518 -0.199 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.449 2.554 2.640 1.00 0.38 H new ATOM 0 HB VAL A 36 -17.555 0.257 2.567 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -19.081 -0.645 0.833 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -19.852 0.680 1.736 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -19.208 0.973 0.103 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -16.612 -0.626 0.449 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -16.734 0.993 -0.280 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.623 0.712 1.081 1.00 0.66 H new ATOM 555 N SER A 37 -15.760 3.776 2.037 1.00 0.55 N ATOM 556 CA SER A 37 -14.425 4.216 2.537 1.00 0.64 C ATOM 557 C SER A 37 -14.578 4.921 3.882 1.00 0.50 C ATOM 558 O SER A 37 -15.083 6.021 3.961 1.00 0.93 O ATOM 559 CB SER A 37 -13.804 5.189 1.536 1.00 0.96 C ATOM 560 OG SER A 37 -12.484 5.511 1.952 1.00 1.56 O ATOM 0 H SER A 37 -16.180 4.387 1.336 1.00 0.55 H new ATOM 0 HA SER A 37 -13.785 3.342 2.656 1.00 0.64 H new ATOM 0 HB2 SER A 37 -13.786 4.743 0.541 1.00 0.96 H new ATOM 0 HB3 SER A 37 -14.408 6.094 1.469 1.00 0.96 H new ATOM 0 HG SER A 37 -11.927 5.688 1.165 1.00 1.56 H new ATOM 566 N ASP A 38 -14.124 4.300 4.936 1.00 0.43 N ATOM 567 CA ASP A 38 -14.218 4.928 6.285 1.00 0.37 C ATOM 568 C ASP A 38 -13.301 4.165 7.242 1.00 0.54 C ATOM 569 O ASP A 38 -12.106 4.355 7.251 1.00 1.41 O ATOM 570 CB ASP A 38 -15.666 4.861 6.797 1.00 0.53 C ATOM 571 CG ASP A 38 -16.505 5.962 6.143 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.963 7.026 5.895 1.00 2.16 O ATOM 573 OD2 ASP A 38 -17.679 5.724 5.912 1.00 2.35 O ATOM 0 H ASP A 38 -13.689 3.378 4.921 1.00 0.43 H new ATOM 0 HA ASP A 38 -13.915 5.973 6.226 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -16.095 3.884 6.573 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.683 4.975 7.881 1.00 0.53 H new ATOM 578 N TYR A 39 -13.845 3.291 8.036 1.00 0.42 N ATOM 579 CA TYR A 39 -12.985 2.513 8.967 1.00 0.33 C ATOM 580 C TYR A 39 -11.972 1.718 8.141 1.00 0.25 C ATOM 581 O TYR A 39 -10.805 1.637 8.470 1.00 0.26 O ATOM 582 CB TYR A 39 -13.860 1.552 9.781 1.00 0.44 C ATOM 583 CG TYR A 39 -12.980 0.600 10.551 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.578 -0.598 9.954 1.00 1.35 C ATOM 585 CD2 TYR A 39 -12.563 0.913 11.849 1.00 1.19 C ATOM 586 CE1 TYR A 39 -11.759 -1.487 10.653 1.00 1.51 C ATOM 587 CE2 TYR A 39 -11.742 0.022 12.552 1.00 1.30 C ATOM 588 CZ TYR A 39 -11.339 -1.179 11.953 1.00 1.02 C ATOM 589 OH TYR A 39 -10.529 -2.057 12.644 1.00 1.27 O ATOM 0 H TYR A 39 -14.842 3.081 8.082 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.462 3.183 9.650 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.494 2.113 10.467 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.522 0.996 9.118 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -12.901 -0.836 8.951 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -12.873 1.840 12.308 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -11.449 -2.413 10.191 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -11.420 0.260 13.555 1.00 1.30 H new ATOM 0 HH TYR A 39 -10.330 -1.690 13.530 1.00 1.27 H new ATOM 599 N TYR A 40 -12.421 1.129 7.073 1.00 0.25 N ATOM 600 CA TYR A 40 -11.515 0.328 6.206 1.00 0.23 C ATOM 601 C TYR A 40 -10.382 1.212 5.666 1.00 0.19 C ATOM 602 O TYR A 40 -9.279 0.752 5.455 1.00 0.19 O ATOM 603 CB TYR A 40 -12.318 -0.224 5.025 1.00 0.29 C ATOM 604 CG TYR A 40 -13.573 -0.890 5.537 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.515 -2.176 6.088 1.00 0.80 C ATOM 606 CD2 TYR A 40 -14.799 -0.215 5.462 1.00 0.66 C ATOM 607 CE1 TYR A 40 -14.682 -2.787 6.564 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.966 -0.826 5.937 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.907 -2.112 6.488 1.00 0.70 C ATOM 610 OH TYR A 40 -17.057 -2.714 6.957 1.00 0.93 O ATOM 0 H TYR A 40 -13.390 1.168 6.758 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.088 -0.487 6.790 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -12.576 0.582 4.338 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.716 -0.940 4.465 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.571 -2.697 6.146 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -14.844 0.777 5.038 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -14.637 -3.779 6.990 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.911 -0.306 5.878 1.00 0.76 H new ATOM 0 HH TYR A 40 -17.818 -2.109 6.830 1.00 0.93 H new ATOM 620 N LYS A 41 -10.644 2.472 5.424 1.00 0.18 N ATOM 621 CA LYS A 41 -9.581 3.358 4.880 1.00 0.17 C ATOM 622 C LYS A 41 -8.492 3.533 5.940 1.00 0.16 C ATOM 623 O LYS A 41 -7.314 3.552 5.641 1.00 0.17 O ATOM 624 CB LYS A 41 -10.208 4.719 4.456 1.00 0.22 C ATOM 625 CG LYS A 41 -9.962 5.825 5.499 1.00 0.79 C ATOM 626 CD LYS A 41 -10.797 7.065 5.149 1.00 1.17 C ATOM 627 CE LYS A 41 -10.245 7.737 3.886 1.00 1.68 C ATOM 628 NZ LYS A 41 -10.813 9.109 3.762 1.00 2.14 N ATOM 0 H LYS A 41 -11.547 2.920 5.580 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.124 2.916 3.994 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.790 5.027 3.498 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.281 4.593 4.310 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.227 5.465 6.493 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -8.903 6.084 5.525 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -11.837 6.779 4.993 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -10.781 7.769 5.981 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -9.157 7.786 3.933 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.500 7.146 3.006 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -10.438 9.564 2.905 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -11.849 9.051 3.698 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -10.549 9.671 4.596 1.00 2.14 H new ATOM 642 N ASN A 42 -8.880 3.659 7.176 1.00 0.19 N ATOM 643 CA ASN A 42 -7.872 3.832 8.250 1.00 0.21 C ATOM 644 C ASN A 42 -7.081 2.534 8.422 1.00 0.18 C ATOM 645 O ASN A 42 -5.884 2.547 8.625 1.00 0.19 O ATOM 646 CB ASN A 42 -8.573 4.187 9.565 1.00 0.25 C ATOM 647 CG ASN A 42 -7.524 4.554 10.618 1.00 0.32 C ATOM 648 OD1 ASN A 42 -6.418 4.932 10.284 1.00 1.12 O ATOM 649 ND2 ASN A 42 -7.824 4.454 11.883 1.00 1.16 N ATOM 0 H ASN A 42 -9.851 3.649 7.487 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.190 4.638 7.979 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.257 5.021 9.411 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.171 3.344 9.910 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -7.131 4.693 12.592 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -8.752 4.137 12.164 1.00 1.16 H new ATOM 656 N LEU A 43 -7.744 1.414 8.346 1.00 0.16 N ATOM 657 CA LEU A 43 -7.036 0.114 8.507 1.00 0.16 C ATOM 658 C LEU A 43 -5.976 -0.026 7.409 1.00 0.14 C ATOM 659 O LEU A 43 -4.876 -0.482 7.653 1.00 0.17 O ATOM 660 CB LEU A 43 -8.062 -1.024 8.419 1.00 0.17 C ATOM 661 CG LEU A 43 -7.386 -2.394 8.579 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.627 -2.469 9.914 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.474 -3.476 8.561 1.00 0.63 C ATOM 0 H LEU A 43 -8.748 1.343 8.179 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.539 0.070 9.476 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.818 -0.896 9.193 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.577 -0.979 7.460 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.677 -2.543 7.765 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.155 -3.447 10.010 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -5.863 -1.692 9.942 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.325 -2.321 10.738 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.013 -4.457 8.674 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.170 -3.306 9.382 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.013 -3.435 7.614 1.00 0.63 H new ATOM 675 N ILE A 44 -6.291 0.375 6.205 1.00 0.13 N ATOM 676 CA ILE A 44 -5.291 0.275 5.102 1.00 0.13 C ATOM 677 C ILE A 44 -4.089 1.162 5.433 1.00 0.14 C ATOM 678 O ILE A 44 -2.951 0.782 5.240 1.00 0.15 O ATOM 679 CB ILE A 44 -5.932 0.736 3.792 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.025 -0.260 3.399 1.00 0.33 C ATOM 681 CG2 ILE A 44 -4.868 0.784 2.690 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.868 0.312 2.258 1.00 0.38 C ATOM 0 H ILE A 44 -7.195 0.766 5.939 1.00 0.13 H new ATOM 0 HA ILE A 44 -4.960 -0.758 4.994 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.362 1.729 3.921 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -6.575 -1.204 3.092 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.660 -0.474 4.259 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.325 1.113 1.757 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.081 1.483 2.974 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.440 -0.209 2.554 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.644 -0.403 1.985 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -8.332 1.244 2.580 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -7.230 0.503 1.395 1.00 0.38 H new ATOM 694 N ASN A 45 -4.333 2.340 5.942 1.00 0.15 N ATOM 695 CA ASN A 45 -3.206 3.245 6.301 1.00 0.19 C ATOM 696 C ASN A 45 -2.297 2.525 7.299 1.00 0.20 C ATOM 697 O ASN A 45 -1.117 2.799 7.392 1.00 0.28 O ATOM 698 CB ASN A 45 -3.755 4.527 6.940 1.00 0.22 C ATOM 699 CG ASN A 45 -2.631 5.559 7.071 1.00 0.65 C ATOM 700 OD1 ASN A 45 -1.655 5.505 6.347 1.00 1.46 O ATOM 701 ND2 ASN A 45 -2.724 6.503 7.968 1.00 0.94 N ATOM 0 H ASN A 45 -5.264 2.714 6.124 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.643 3.507 5.405 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.564 4.931 6.331 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -4.175 4.305 7.921 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -1.979 7.194 8.061 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.542 6.550 8.576 1.00 0.94 H new ATOM 708 N ASN A 46 -2.845 1.604 8.052 1.00 0.17 N ATOM 709 CA ASN A 46 -2.026 0.862 9.057 1.00 0.22 C ATOM 710 C ASN A 46 -1.408 -0.386 8.418 1.00 0.24 C ATOM 711 O ASN A 46 -0.678 -1.120 9.055 1.00 0.27 O ATOM 712 CB ASN A 46 -2.923 0.438 10.222 1.00 0.24 C ATOM 713 CG ASN A 46 -2.063 -0.125 11.354 1.00 0.41 C ATOM 714 OD1 ASN A 46 -1.068 0.462 11.727 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.409 -1.248 11.922 1.00 1.22 N ATOM 0 H ASN A 46 -3.828 1.334 8.013 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.228 1.512 9.416 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.499 1.291 10.580 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -3.639 -0.313 9.888 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -1.843 -1.632 12.679 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -3.245 -1.742 11.609 1.00 1.22 H new ATOM 722 N ALA A 47 -1.688 -0.639 7.167 1.00 0.24 N ATOM 723 CA ALA A 47 -1.104 -1.846 6.511 1.00 0.30 C ATOM 724 C ALA A 47 0.423 -1.743 6.536 1.00 0.51 C ATOM 725 O ALA A 47 0.988 -0.702 6.264 1.00 1.49 O ATOM 726 CB ALA A 47 -1.595 -1.932 5.065 1.00 0.21 C ATOM 0 H ALA A 47 -2.291 -0.068 6.575 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.416 -2.743 7.047 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.168 -2.814 4.587 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.683 -2.004 5.054 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.285 -1.039 4.522 1.00 0.21 H new ATOM 732 N LYS A 48 1.099 -2.814 6.872 1.00 0.60 N ATOM 733 CA LYS A 48 2.594 -2.778 6.929 1.00 0.53 C ATOM 734 C LYS A 48 3.190 -3.345 5.640 1.00 0.42 C ATOM 735 O LYS A 48 4.392 -3.388 5.474 1.00 0.51 O ATOM 736 CB LYS A 48 3.074 -3.619 8.115 1.00 0.68 C ATOM 737 CG LYS A 48 2.577 -2.994 9.420 1.00 1.13 C ATOM 738 CD LYS A 48 3.056 -3.835 10.607 1.00 1.72 C ATOM 739 CE LYS A 48 2.558 -3.210 11.912 1.00 2.29 C ATOM 740 NZ LYS A 48 1.070 -3.281 11.966 1.00 2.97 N ATOM 0 H LYS A 48 0.680 -3.713 7.110 1.00 0.60 H new ATOM 0 HA LYS A 48 2.918 -1.744 7.046 1.00 0.53 H new ATOM 0 HB2 LYS A 48 2.703 -4.640 8.024 1.00 0.68 H new ATOM 0 HB3 LYS A 48 4.163 -3.675 8.118 1.00 0.68 H new ATOM 0 HG2 LYS A 48 2.949 -1.973 9.511 1.00 1.13 H new ATOM 0 HG3 LYS A 48 1.488 -2.938 9.417 1.00 1.13 H new ATOM 0 HD2 LYS A 48 2.685 -4.856 10.516 1.00 1.72 H new ATOM 0 HD3 LYS A 48 4.145 -3.891 10.611 1.00 1.72 H new ATOM 0 HE2 LYS A 48 2.988 -3.734 12.765 1.00 2.29 H new ATOM 0 HE3 LYS A 48 2.885 -2.172 11.978 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 0.752 -3.164 12.949 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 0.665 -2.524 11.379 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 0.753 -4.204 11.607 1.00 2.97 H new ATOM 754 N THR A 49 2.371 -3.786 4.722 1.00 0.35 N ATOM 755 CA THR A 49 2.924 -4.350 3.455 1.00 0.42 C ATOM 756 C THR A 49 1.929 -4.139 2.310 1.00 0.62 C ATOM 757 O THR A 49 0.732 -4.082 2.512 1.00 1.59 O ATOM 758 CB THR A 49 3.193 -5.848 3.646 1.00 0.45 C ATOM 759 OG1 THR A 49 3.713 -6.065 4.950 1.00 0.57 O ATOM 760 CG2 THR A 49 4.214 -6.323 2.612 1.00 0.48 C ATOM 0 H THR A 49 1.353 -3.781 4.792 1.00 0.35 H new ATOM 0 HA THR A 49 3.856 -3.842 3.206 1.00 0.42 H new ATOM 0 HB THR A 49 2.264 -6.403 3.519 1.00 0.45 H new ATOM 0 HG1 THR A 49 3.885 -7.021 5.078 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.403 -7.388 2.750 1.00 0.48 H new ATOM 0 HG22 THR A 49 3.823 -6.151 1.609 1.00 0.48 H new ATOM 0 HG23 THR A 49 5.145 -5.770 2.739 1.00 0.48 H new ATOM 768 N VAL A 50 2.423 -4.021 1.106 1.00 0.44 N ATOM 769 CA VAL A 50 1.522 -3.814 -0.062 1.00 0.33 C ATOM 770 C VAL A 50 0.619 -5.035 -0.241 1.00 0.37 C ATOM 771 O VAL A 50 -0.549 -4.914 -0.550 1.00 0.40 O ATOM 772 CB VAL A 50 2.360 -3.629 -1.321 1.00 0.42 C ATOM 773 CG1 VAL A 50 1.437 -3.473 -2.531 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.237 -2.383 -1.176 1.00 0.44 C ATOM 0 H VAL A 50 3.417 -4.060 0.882 1.00 0.44 H new ATOM 0 HA VAL A 50 0.910 -2.929 0.111 1.00 0.33 H new ATOM 0 HB VAL A 50 2.997 -4.502 -1.464 1.00 0.42 H new ATOM 0 HG11 VAL A 50 2.037 -3.341 -3.431 1.00 0.47 H new ATOM 0 HG12 VAL A 50 0.819 -4.365 -2.635 1.00 0.47 H new ATOM 0 HG13 VAL A 50 0.797 -2.602 -2.390 1.00 0.47 H new ATOM 0 HG21 VAL A 50 3.836 -2.252 -2.078 1.00 0.44 H new ATOM 0 HG22 VAL A 50 2.604 -1.508 -1.031 1.00 0.44 H new ATOM 0 HG23 VAL A 50 3.897 -2.500 -0.316 1.00 0.44 H new ATOM 784 N GLU A 51 1.149 -6.215 -0.057 1.00 0.43 N ATOM 785 CA GLU A 51 0.310 -7.432 -0.228 1.00 0.53 C ATOM 786 C GLU A 51 -0.852 -7.362 0.756 1.00 0.49 C ATOM 787 O GLU A 51 -1.959 -7.770 0.462 1.00 0.62 O ATOM 788 CB GLU A 51 1.155 -8.690 0.030 1.00 0.66 C ATOM 789 CG GLU A 51 1.681 -8.697 1.469 1.00 1.57 C ATOM 790 CD GLU A 51 2.525 -9.953 1.696 1.00 1.95 C ATOM 791 OE1 GLU A 51 2.425 -10.864 0.890 1.00 2.14 O ATOM 792 OE2 GLU A 51 3.257 -9.984 2.671 1.00 2.64 O ATOM 0 H GLU A 51 2.120 -6.386 0.203 1.00 0.43 H new ATOM 0 HA GLU A 51 -0.075 -7.482 -1.246 1.00 0.53 H new ATOM 0 HB2 GLU A 51 0.554 -9.582 -0.148 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.991 -8.724 -0.669 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.280 -7.805 1.653 1.00 1.57 H new ATOM 0 HG3 GLU A 51 0.849 -8.673 2.172 1.00 1.57 H new ATOM 799 N GLY A 52 -0.614 -6.827 1.918 1.00 0.40 N ATOM 800 CA GLY A 52 -1.707 -6.706 2.914 1.00 0.41 C ATOM 801 C GLY A 52 -2.710 -5.661 2.426 1.00 0.31 C ATOM 802 O GLY A 52 -3.891 -5.747 2.699 1.00 0.35 O ATOM 0 H GLY A 52 0.292 -6.468 2.220 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.201 -7.668 3.050 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.303 -6.416 3.884 1.00 0.41 H new ATOM 806 N VAL A 53 -2.251 -4.664 1.710 1.00 0.22 N ATOM 807 CA VAL A 53 -3.191 -3.615 1.221 1.00 0.15 C ATOM 808 C VAL A 53 -4.169 -4.220 0.205 1.00 0.14 C ATOM 809 O VAL A 53 -5.364 -4.045 0.306 1.00 0.17 O ATOM 810 CB VAL A 53 -2.390 -2.490 0.553 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.340 -1.514 -0.148 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.583 -1.742 1.616 1.00 0.14 C ATOM 0 H VAL A 53 -1.274 -4.534 1.446 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.755 -3.216 2.064 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.715 -2.921 -0.186 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.762 -0.719 -0.619 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.912 -2.046 -0.908 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.022 -1.082 0.584 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.013 -0.942 1.144 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.262 -1.316 2.355 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.899 -2.434 2.107 1.00 0.14 H new ATOM 822 N LYS A 54 -3.668 -4.921 -0.778 1.00 0.18 N ATOM 823 CA LYS A 54 -4.566 -5.527 -1.808 1.00 0.21 C ATOM 824 C LYS A 54 -5.381 -6.674 -1.203 1.00 0.20 C ATOM 825 O LYS A 54 -6.543 -6.852 -1.511 1.00 0.21 O ATOM 826 CB LYS A 54 -3.724 -6.067 -2.969 1.00 0.26 C ATOM 827 CG LYS A 54 -2.933 -4.929 -3.633 1.00 0.30 C ATOM 828 CD LYS A 54 -3.881 -3.987 -4.394 1.00 0.78 C ATOM 829 CE LYS A 54 -3.086 -3.175 -5.422 1.00 1.14 C ATOM 830 NZ LYS A 54 -2.110 -2.299 -4.713 1.00 1.73 N ATOM 0 H LYS A 54 -2.673 -5.101 -0.913 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.249 -4.758 -2.169 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -3.037 -6.831 -2.604 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -4.371 -6.545 -3.704 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -2.385 -4.369 -2.875 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -2.195 -5.344 -4.319 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -4.658 -4.564 -4.895 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -4.382 -3.317 -3.695 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -2.562 -3.845 -6.104 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -3.762 -2.570 -6.026 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -1.716 -1.606 -5.381 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -2.591 -1.798 -3.939 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -1.341 -2.881 -4.323 1.00 1.73 H new ATOM 844 N ALA A 55 -4.775 -7.469 -0.370 1.00 0.22 N ATOM 845 CA ALA A 55 -5.503 -8.625 0.230 1.00 0.23 C ATOM 846 C ALA A 55 -6.718 -8.142 1.031 1.00 0.20 C ATOM 847 O ALA A 55 -7.740 -8.797 1.074 1.00 0.19 O ATOM 848 CB ALA A 55 -4.555 -9.391 1.157 1.00 0.30 C ATOM 0 H ALA A 55 -3.803 -7.370 -0.076 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.851 -9.276 -0.572 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.082 -10.237 1.598 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.701 -9.754 0.585 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.206 -8.728 1.949 1.00 0.30 H new ATOM 854 N LEU A 56 -6.619 -7.010 1.669 1.00 0.20 N ATOM 855 CA LEU A 56 -7.771 -6.505 2.468 1.00 0.21 C ATOM 856 C LEU A 56 -8.941 -6.237 1.522 1.00 0.18 C ATOM 857 O LEU A 56 -10.071 -6.589 1.797 1.00 0.19 O ATOM 858 CB LEU A 56 -7.370 -5.208 3.187 1.00 0.26 C ATOM 859 CG LEU A 56 -8.520 -4.694 4.076 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.673 -5.579 5.323 1.00 0.34 C ATOM 861 CD2 LEU A 56 -8.217 -3.251 4.508 1.00 0.46 C ATOM 0 H LEU A 56 -5.792 -6.413 1.672 1.00 0.20 H new ATOM 0 HA LEU A 56 -8.063 -7.244 3.214 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -6.484 -5.385 3.797 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -7.105 -4.447 2.453 1.00 0.26 H new ATOM 0 HG LEU A 56 -9.449 -4.727 3.507 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.489 -5.202 5.939 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.892 -6.602 5.018 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.747 -5.562 5.897 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -9.027 -2.882 5.137 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -7.283 -3.228 5.069 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -8.126 -2.618 3.625 1.00 0.46 H new ATOM 873 N ILE A 57 -8.675 -5.621 0.405 1.00 0.16 N ATOM 874 CA ILE A 57 -9.765 -5.335 -0.564 1.00 0.17 C ATOM 875 C ILE A 57 -10.385 -6.662 -0.991 1.00 0.17 C ATOM 876 O ILE A 57 -11.584 -6.783 -1.145 1.00 0.20 O ATOM 877 CB ILE A 57 -9.189 -4.620 -1.794 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.212 -3.527 -1.349 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.322 -3.974 -2.594 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.856 -2.651 -0.269 1.00 0.21 C ATOM 0 H ILE A 57 -7.748 -5.303 0.122 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.518 -4.695 -0.104 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.668 -5.350 -2.414 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.299 -3.980 -0.963 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.927 -2.913 -2.204 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.909 -3.468 -3.466 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -11.022 -4.743 -2.919 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.843 -3.250 -1.967 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.152 -1.878 0.040 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.756 -2.184 -0.668 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.118 -3.267 0.591 1.00 0.21 H new ATOM 892 N ASP A 58 -9.567 -7.661 -1.191 1.00 0.16 N ATOM 893 CA ASP A 58 -10.104 -8.985 -1.617 1.00 0.19 C ATOM 894 C ASP A 58 -11.076 -9.507 -0.556 1.00 0.19 C ATOM 895 O ASP A 58 -12.111 -10.062 -0.866 1.00 0.22 O ATOM 896 CB ASP A 58 -8.951 -9.978 -1.789 1.00 0.21 C ATOM 897 CG ASP A 58 -9.502 -11.338 -2.229 1.00 0.50 C ATOM 898 OD1 ASP A 58 -10.706 -11.522 -2.160 1.00 1.17 O ATOM 899 OD2 ASP A 58 -8.708 -12.172 -2.631 1.00 1.11 O ATOM 0 H ASP A 58 -8.554 -7.617 -1.078 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.628 -8.874 -2.566 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.244 -9.604 -2.530 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -8.405 -10.082 -0.851 1.00 0.21 H new ATOM 904 N GLU A 59 -10.754 -9.327 0.696 1.00 0.18 N ATOM 905 CA GLU A 59 -11.659 -9.804 1.775 1.00 0.21 C ATOM 906 C GLU A 59 -12.910 -8.934 1.781 1.00 0.24 C ATOM 907 O GLU A 59 -14.012 -9.409 1.972 1.00 0.30 O ATOM 908 CB GLU A 59 -10.950 -9.698 3.128 1.00 0.23 C ATOM 909 CG GLU A 59 -9.832 -10.741 3.204 1.00 0.25 C ATOM 910 CD GLU A 59 -9.122 -10.631 4.555 1.00 0.38 C ATOM 911 OE1 GLU A 59 -8.261 -9.776 4.682 1.00 0.98 O ATOM 912 OE2 GLU A 59 -9.451 -11.404 5.440 1.00 1.04 O ATOM 0 H GLU A 59 -9.901 -8.869 1.017 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.931 -10.845 1.600 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.537 -8.697 3.256 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.663 -9.855 3.937 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -10.245 -11.742 3.079 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -9.120 -10.586 2.393 1.00 0.25 H new ATOM 919 N ILE A 60 -12.743 -7.658 1.581 1.00 0.23 N ATOM 920 CA ILE A 60 -13.913 -6.746 1.582 1.00 0.27 C ATOM 921 C ILE A 60 -14.781 -7.005 0.347 1.00 0.28 C ATOM 922 O ILE A 60 -15.993 -6.990 0.416 1.00 0.33 O ATOM 923 CB ILE A 60 -13.423 -5.298 1.568 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.673 -5.006 2.871 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.620 -4.352 1.442 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.968 -3.652 2.769 1.00 0.27 C ATOM 0 H ILE A 60 -11.843 -7.208 1.417 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.508 -6.925 2.477 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.755 -5.147 0.720 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -13.369 -5.002 3.709 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.944 -5.792 3.066 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -14.269 -3.320 1.432 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -15.154 -4.562 0.515 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -15.291 -4.499 2.289 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -11.436 -3.448 3.698 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -11.259 -3.672 1.941 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -12.707 -2.869 2.595 1.00 0.27 H new ATOM 938 N LEU A 61 -14.172 -7.237 -0.784 1.00 0.25 N ATOM 939 CA LEU A 61 -14.965 -7.488 -2.023 1.00 0.30 C ATOM 940 C LEU A 61 -15.675 -8.843 -1.923 1.00 0.33 C ATOM 941 O LEU A 61 -16.805 -8.993 -2.341 1.00 0.46 O ATOM 942 CB LEU A 61 -14.030 -7.493 -3.238 1.00 0.29 C ATOM 943 CG LEU A 61 -13.508 -6.077 -3.515 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.435 -6.152 -4.606 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.656 -5.153 -3.975 1.00 1.27 C ATOM 0 H LEU A 61 -13.159 -7.264 -0.904 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.709 -6.699 -2.136 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.193 -8.168 -3.058 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.561 -7.870 -4.112 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.085 -5.665 -2.599 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.055 -5.151 -4.812 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.617 -6.788 -4.268 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -12.868 -6.570 -5.514 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.265 -4.154 -4.166 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.099 -5.550 -4.888 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.416 -5.102 -3.196 1.00 1.27 H new ATOM 957 N ALA A 62 -15.014 -9.831 -1.386 1.00 0.28 N ATOM 958 CA ALA A 62 -15.641 -11.179 -1.272 1.00 0.32 C ATOM 959 C ALA A 62 -16.767 -11.156 -0.237 1.00 0.37 C ATOM 960 O ALA A 62 -17.700 -11.932 -0.312 1.00 0.48 O ATOM 961 CB ALA A 62 -14.582 -12.195 -0.842 1.00 0.31 C ATOM 0 H ALA A 62 -14.064 -9.763 -1.020 1.00 0.28 H new ATOM 0 HA ALA A 62 -16.055 -11.459 -2.241 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -15.037 -13.182 -0.758 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.785 -12.226 -1.584 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.168 -11.903 0.123 1.00 0.31 H new