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 Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -107:sc= -4.37! (180deg=-7.32!) USER MOD Single : A 28 ASN : amide:sc= -1.63 K(o=-1.6,f=-0.35) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= -1.12 (180deg=-1.39) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -0.293 K(o=-0.29,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc= -0.525 K(o=-0.52,f=-4.3!) USER MOD Single : A 46 ASN : amide:sc= -4.88! C(o=-4.9!,f=-12!) USER MOD Single : A 48 LYS NZ :NH3+ -138:sc= -0.266 (180deg=-1.45!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.496 USER MOD Single : A 54 LYS NZ :NH3+ 158:sc= -0.126 (180deg=-0.852) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 6.003 4.273 -3.545 1.00 0.49 N ATOM 274 CA SER A 19 5.288 3.045 -3.996 1.00 0.33 C ATOM 275 C SER A 19 4.363 2.557 -2.881 1.00 0.29 C ATOM 276 O SER A 19 3.210 2.245 -3.108 1.00 0.28 O ATOM 277 CB SER A 19 6.306 1.952 -4.328 1.00 0.41 C ATOM 278 OG SER A 19 5.626 0.826 -4.866 1.00 0.80 O ATOM 0 HA SER A 19 4.699 3.274 -4.884 1.00 0.33 H new ATOM 0 HB2 SER A 19 7.038 2.326 -5.044 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.855 1.666 -3.431 1.00 0.41 H new ATOM 0 HG SER A 19 6.275 0.124 -5.081 1.00 0.80 H new ATOM 284 N LEU A 20 4.858 2.489 -1.677 1.00 0.31 N ATOM 285 CA LEU A 20 4.008 2.023 -0.546 1.00 0.32 C ATOM 286 C LEU A 20 2.801 2.952 -0.394 1.00 0.25 C ATOM 287 O LEU A 20 1.672 2.510 -0.300 1.00 0.23 O ATOM 288 CB LEU A 20 4.840 2.025 0.743 1.00 0.41 C ATOM 289 CG LEU A 20 3.991 1.552 1.933 1.00 0.45 C ATOM 290 CD1 LEU A 20 3.474 0.124 1.685 1.00 0.99 C ATOM 291 CD2 LEU A 20 4.861 1.569 3.195 1.00 1.09 C ATOM 0 H LEU A 20 5.815 2.736 -1.427 1.00 0.31 H new ATOM 0 HA LEU A 20 3.652 1.012 -0.744 1.00 0.32 H new ATOM 0 HB2 LEU A 20 5.706 1.373 0.625 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.220 3.028 0.936 1.00 0.41 H new ATOM 0 HG LEU A 20 3.136 2.216 2.056 1.00 0.45 H new ATOM 0 HD11 LEU A 20 2.874 -0.199 2.536 1.00 0.99 H new ATOM 0 HD12 LEU A 20 2.862 0.110 0.783 1.00 0.99 H new ATOM 0 HD13 LEU A 20 4.319 -0.552 1.560 1.00 0.99 H new ATOM 0 HD21 LEU A 20 4.271 1.235 4.048 1.00 1.09 H new ATOM 0 HD22 LEU A 20 5.712 0.902 3.059 1.00 1.09 H new ATOM 0 HD23 LEU A 20 5.220 2.582 3.376 1.00 1.09 H new ATOM 303 N ALA A 21 3.030 4.236 -0.358 1.00 0.24 N ATOM 304 CA ALA A 21 1.903 5.195 -0.201 1.00 0.22 C ATOM 305 C ALA A 21 0.954 5.102 -1.399 1.00 0.18 C ATOM 306 O ALA A 21 -0.250 5.168 -1.252 1.00 0.19 O ATOM 307 CB ALA A 21 2.457 6.618 -0.112 1.00 0.27 C ATOM 0 H ALA A 21 3.954 4.663 -0.431 1.00 0.24 H new ATOM 0 HA ALA A 21 1.355 4.948 0.708 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.633 7.323 0.003 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.124 6.696 0.747 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.009 6.851 -1.022 1.00 0.27 H new ATOM 313 N GLU A 22 1.481 4.962 -2.584 1.00 0.18 N ATOM 314 CA GLU A 22 0.596 4.883 -3.781 1.00 0.19 C ATOM 315 C GLU A 22 -0.343 3.685 -3.650 1.00 0.18 C ATOM 316 O GLU A 22 -1.511 3.762 -3.977 1.00 0.21 O ATOM 317 CB GLU A 22 1.445 4.731 -5.043 1.00 0.24 C ATOM 318 CG GLU A 22 0.558 4.889 -6.282 1.00 0.50 C ATOM 319 CD GLU A 22 0.077 6.338 -6.388 1.00 0.68 C ATOM 320 OE1 GLU A 22 0.704 7.194 -5.785 1.00 1.15 O ATOM 321 OE2 GLU A 22 -0.908 6.565 -7.070 1.00 1.27 O ATOM 0 H GLU A 22 2.481 4.899 -2.775 1.00 0.18 H new ATOM 0 HA GLU A 22 0.007 5.798 -3.850 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.237 5.480 -5.053 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.929 3.754 -5.052 1.00 0.24 H new ATOM 0 HG2 GLU A 22 1.115 4.614 -7.178 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.297 4.215 -6.218 1.00 0.50 H new ATOM 328 N ALA A 23 0.151 2.577 -3.172 1.00 0.18 N ATOM 329 CA ALA A 23 -0.726 1.385 -3.023 1.00 0.19 C ATOM 330 C ALA A 23 -1.873 1.730 -2.074 1.00 0.15 C ATOM 331 O ALA A 23 -3.018 1.401 -2.317 1.00 0.16 O ATOM 332 CB ALA A 23 0.082 0.220 -2.448 1.00 0.23 C ATOM 0 H ALA A 23 1.119 2.446 -2.880 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.124 1.097 -3.996 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.563 -0.652 -2.340 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.905 -0.019 -3.121 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.480 0.500 -1.473 1.00 0.23 H new ATOM 338 N LYS A 24 -1.572 2.397 -0.995 1.00 0.15 N ATOM 339 CA LYS A 24 -2.634 2.777 -0.024 1.00 0.18 C ATOM 340 C LYS A 24 -3.540 3.835 -0.660 1.00 0.19 C ATOM 341 O LYS A 24 -4.745 3.811 -0.502 1.00 0.26 O ATOM 342 CB LYS A 24 -1.972 3.349 1.228 1.00 0.22 C ATOM 343 CG LYS A 24 -1.247 2.224 1.970 1.00 0.21 C ATOM 344 CD LYS A 24 -0.581 2.788 3.225 1.00 0.27 C ATOM 345 CE LYS A 24 0.144 1.666 3.967 1.00 0.53 C ATOM 346 NZ LYS A 24 1.110 1.004 3.045 1.00 1.23 N ATOM 0 H LYS A 24 -0.630 2.697 -0.743 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.232 1.905 0.243 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.267 4.135 0.955 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.722 3.804 1.875 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.953 1.439 2.241 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.498 1.769 1.321 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.124 3.573 2.953 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -1.330 3.242 3.874 1.00 0.27 H new ATOM 0 HE2 LYS A 24 0.669 2.068 4.833 1.00 0.53 H new ATOM 0 HE3 LYS A 24 -0.576 0.938 4.341 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 0.747 0.067 2.777 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 1.230 1.586 2.192 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 2.028 0.896 3.522 1.00 1.23 H new ATOM 360 N VAL A 25 -2.966 4.763 -1.381 1.00 0.19 N ATOM 361 CA VAL A 25 -3.793 5.820 -2.030 1.00 0.23 C ATOM 362 C VAL A 25 -4.699 5.174 -3.081 1.00 0.24 C ATOM 363 O VAL A 25 -5.886 5.424 -3.129 1.00 0.27 O ATOM 364 CB VAL A 25 -2.875 6.844 -2.703 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.697 7.796 -3.575 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.135 7.646 -1.629 1.00 0.29 C ATOM 0 H VAL A 25 -1.962 4.833 -1.547 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.404 6.322 -1.280 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.156 6.319 -3.332 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.034 8.520 -4.049 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.220 7.226 -4.343 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.424 8.321 -2.955 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.481 8.376 -2.106 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.858 8.164 -0.999 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.539 6.970 -1.016 1.00 0.29 H new ATOM 376 N LEU A 26 -4.144 4.348 -3.927 1.00 0.22 N ATOM 377 CA LEU A 26 -4.974 3.692 -4.974 1.00 0.25 C ATOM 378 C LEU A 26 -6.043 2.828 -4.300 1.00 0.23 C ATOM 379 O LEU A 26 -7.180 2.788 -4.727 1.00 0.28 O ATOM 380 CB LEU A 26 -4.084 2.813 -5.862 1.00 0.26 C ATOM 381 CG LEU A 26 -3.163 3.684 -6.731 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.133 2.781 -7.417 1.00 0.73 C ATOM 383 CD2 LEU A 26 -3.977 4.443 -7.800 1.00 0.78 C ATOM 0 H LEU A 26 -3.154 4.101 -3.937 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.454 4.452 -5.590 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.485 2.147 -5.241 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.705 2.182 -6.498 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.662 4.416 -6.097 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.473 3.388 -8.037 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.544 2.261 -6.661 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.648 2.051 -8.041 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.305 5.053 -8.404 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.492 3.728 -8.441 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.710 5.085 -7.311 1.00 0.78 H new ATOM 395 N ALA A 27 -5.692 2.146 -3.244 1.00 0.18 N ATOM 396 CA ALA A 27 -6.695 1.299 -2.539 1.00 0.18 C ATOM 397 C ALA A 27 -7.736 2.204 -1.880 1.00 0.16 C ATOM 398 O ALA A 27 -8.912 1.896 -1.841 1.00 0.19 O ATOM 399 CB ALA A 27 -5.996 0.457 -1.468 1.00 0.20 C ATOM 0 H ALA A 27 -4.756 2.139 -2.840 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.183 0.636 -3.253 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.732 -0.161 -0.954 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.249 -0.183 -1.938 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.509 1.115 -0.748 1.00 0.20 H new ATOM 405 N ASN A 28 -7.308 3.323 -1.364 1.00 0.15 N ATOM 406 CA ASN A 28 -8.259 4.263 -0.704 1.00 0.14 C ATOM 407 C ASN A 28 -9.314 4.705 -1.724 1.00 0.15 C ATOM 408 O ASN A 28 -10.483 4.826 -1.416 1.00 0.18 O ATOM 409 CB ASN A 28 -7.480 5.484 -0.204 1.00 0.15 C ATOM 410 CG ASN A 28 -8.380 6.351 0.677 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.055 7.237 0.193 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.405 6.138 1.964 1.00 0.22 N ATOM 0 H ASN A 28 -6.335 3.629 -1.371 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.751 3.774 0.137 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.605 5.162 0.361 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.116 6.066 -1.051 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.992 6.716 2.565 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.837 5.393 2.369 1.00 0.22 H new ATOM 419 N ARG A 29 -8.901 4.947 -2.937 1.00 0.18 N ATOM 420 CA ARG A 29 -9.860 5.382 -3.994 1.00 0.22 C ATOM 421 C ARG A 29 -10.886 4.274 -4.257 1.00 0.19 C ATOM 422 O ARG A 29 -12.037 4.538 -4.540 1.00 0.21 O ATOM 423 CB ARG A 29 -9.084 5.672 -5.285 1.00 0.31 C ATOM 424 CG ARG A 29 -8.100 6.831 -5.063 1.00 1.18 C ATOM 425 CD ARG A 29 -8.833 8.178 -5.122 1.00 1.46 C ATOM 426 NE ARG A 29 -7.835 9.284 -5.144 1.00 2.22 N ATOM 427 CZ ARG A 29 -8.203 10.485 -5.494 1.00 2.79 C ATOM 428 NH1 ARG A 29 -9.443 10.715 -5.827 1.00 2.95 N ATOM 429 NH2 ARG A 29 -7.331 11.456 -5.512 1.00 3.73 N ATOM 0 H ARG A 29 -7.932 4.862 -3.245 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.381 6.280 -3.662 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.542 4.780 -5.600 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.778 5.923 -6.087 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.610 6.719 -4.096 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.318 6.802 -5.822 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -9.462 8.223 -6.011 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -9.491 8.284 -4.260 1.00 1.46 H new ATOM 0 HE ARG A 29 -6.865 9.102 -4.886 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -10.124 9.956 -5.813 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -9.732 11.654 -6.101 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -6.361 11.275 -5.252 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -7.619 12.395 -5.786 1.00 3.73 H new ATOM 443 N GLU A 30 -10.476 3.037 -4.175 1.00 0.21 N ATOM 444 CA GLU A 30 -11.427 1.915 -4.433 1.00 0.28 C ATOM 445 C GLU A 30 -12.587 1.973 -3.441 1.00 0.27 C ATOM 446 O GLU A 30 -13.724 1.723 -3.789 1.00 0.33 O ATOM 447 CB GLU A 30 -10.698 0.577 -4.284 1.00 0.37 C ATOM 448 CG GLU A 30 -9.718 0.406 -5.444 1.00 0.60 C ATOM 449 CD GLU A 30 -8.852 -0.833 -5.206 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.044 -1.481 -4.189 1.00 1.33 O ATOM 451 OE2 GLU A 30 -8.014 -1.115 -6.047 1.00 1.39 O ATOM 0 H GLU A 30 -9.524 2.754 -3.941 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.817 2.008 -5.447 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.165 0.544 -3.334 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.416 -0.243 -4.275 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -10.263 0.306 -6.382 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.088 1.291 -5.534 1.00 0.60 H new ATOM 458 N LEU A 31 -12.316 2.294 -2.210 1.00 0.23 N ATOM 459 CA LEU A 31 -13.415 2.358 -1.207 1.00 0.28 C ATOM 460 C LEU A 31 -14.430 3.402 -1.672 1.00 0.32 C ATOM 461 O LEU A 31 -15.626 3.189 -1.650 1.00 0.43 O ATOM 462 CB LEU A 31 -12.843 2.787 0.150 1.00 0.26 C ATOM 463 CG LEU A 31 -11.544 2.029 0.425 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.075 2.328 1.850 1.00 0.27 C ATOM 465 CD2 LEU A 31 -11.776 0.522 0.266 1.00 0.33 C ATOM 0 H LEU A 31 -11.386 2.514 -1.854 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.889 1.382 -1.108 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.656 3.861 0.154 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.567 2.587 0.940 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.782 2.349 -0.286 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.149 1.789 2.049 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.902 3.399 1.959 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.839 2.010 2.559 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -10.846 -0.012 0.463 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.539 0.195 0.972 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.107 0.310 -0.751 1.00 0.33 H new ATOM 477 N ASP A 32 -13.942 4.530 -2.097 1.00 0.28 N ATOM 478 CA ASP A 32 -14.833 5.617 -2.579 1.00 0.35 C ATOM 479 C ASP A 32 -15.649 5.124 -3.779 1.00 0.42 C ATOM 480 O ASP A 32 -16.815 5.435 -3.920 1.00 0.54 O ATOM 481 CB ASP A 32 -13.963 6.804 -2.995 1.00 0.38 C ATOM 482 CG ASP A 32 -14.845 7.954 -3.493 1.00 0.54 C ATOM 483 OD1 ASP A 32 -16.005 7.707 -3.781 1.00 1.12 O ATOM 484 OD2 ASP A 32 -14.345 9.063 -3.574 1.00 1.14 O ATOM 0 H ASP A 32 -12.946 4.748 -2.131 1.00 0.28 H new ATOM 0 HA ASP A 32 -15.521 5.917 -1.789 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -13.360 7.137 -2.150 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -13.271 6.500 -3.780 1.00 0.38 H new ATOM 489 N LYS A 33 -15.037 4.372 -4.654 1.00 0.38 N ATOM 490 CA LYS A 33 -15.765 3.873 -5.858 1.00 0.46 C ATOM 491 C LYS A 33 -16.965 3.018 -5.446 1.00 0.42 C ATOM 492 O LYS A 33 -18.017 3.090 -6.050 1.00 0.46 O ATOM 493 CB LYS A 33 -14.814 3.011 -6.700 1.00 0.58 C ATOM 494 CG LYS A 33 -13.741 3.892 -7.369 1.00 0.74 C ATOM 495 CD LYS A 33 -14.282 4.491 -8.690 1.00 1.34 C ATOM 496 CE LYS A 33 -13.903 3.594 -9.876 1.00 1.16 C ATOM 497 NZ LYS A 33 -14.423 2.216 -9.648 1.00 1.78 N ATOM 0 H LYS A 33 -14.062 4.081 -4.587 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.117 4.730 -6.433 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.337 2.262 -6.068 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -15.379 2.473 -7.462 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -13.446 4.694 -6.692 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -12.848 3.300 -7.569 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -15.366 4.593 -8.634 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -13.875 5.491 -8.837 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -14.316 4.001 -10.799 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -12.820 3.570 -9.995 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -14.316 1.656 -10.518 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -13.887 1.766 -8.879 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -15.429 2.263 -9.388 1.00 1.78 H new ATOM 511 N TYR A 34 -16.819 2.200 -4.435 1.00 0.36 N ATOM 512 CA TYR A 34 -17.955 1.326 -3.999 1.00 0.37 C ATOM 513 C TYR A 34 -18.620 1.921 -2.755 1.00 0.33 C ATOM 514 O TYR A 34 -19.618 1.421 -2.273 1.00 0.55 O ATOM 515 CB TYR A 34 -17.407 -0.070 -3.697 1.00 0.40 C ATOM 516 CG TYR A 34 -16.449 -0.463 -4.803 1.00 0.59 C ATOM 517 CD1 TYR A 34 -16.887 -0.490 -6.135 1.00 1.10 C ATOM 518 CD2 TYR A 34 -15.118 -0.786 -4.501 1.00 1.03 C ATOM 519 CE1 TYR A 34 -15.999 -0.839 -7.158 1.00 1.25 C ATOM 520 CE2 TYR A 34 -14.232 -1.133 -5.528 1.00 1.16 C ATOM 521 CZ TYR A 34 -14.672 -1.160 -6.855 1.00 0.99 C ATOM 522 OH TYR A 34 -13.798 -1.502 -7.867 1.00 1.20 O ATOM 0 H TYR A 34 -15.962 2.098 -3.891 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.704 1.261 -4.788 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.896 -0.076 -2.734 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.223 -0.790 -3.629 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -17.911 -0.241 -6.371 1.00 1.10 H new ATOM 0 HD2 TYR A 34 -14.777 -0.767 -3.477 1.00 1.03 H new ATOM 0 HE1 TYR A 34 -16.339 -0.861 -8.183 1.00 1.25 H new ATOM 0 HE2 TYR A 34 -13.207 -1.380 -5.295 1.00 1.16 H new ATOM 0 HH TYR A 34 -12.916 -1.695 -7.486 1.00 1.20 H new ATOM 532 N GLY A 35 -18.094 3.003 -2.248 1.00 0.24 N ATOM 533 CA GLY A 35 -18.715 3.653 -1.056 1.00 0.31 C ATOM 534 C GLY A 35 -18.630 2.745 0.176 1.00 0.31 C ATOM 535 O GLY A 35 -19.536 2.706 0.984 1.00 0.36 O ATOM 0 H GLY A 35 -17.260 3.466 -2.608 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.212 4.598 -0.850 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.758 3.887 -1.268 1.00 0.31 H new ATOM 539 N VAL A 36 -17.555 2.024 0.343 1.00 0.33 N ATOM 540 CA VAL A 36 -17.443 1.143 1.543 1.00 0.38 C ATOM 541 C VAL A 36 -17.297 2.020 2.789 1.00 0.42 C ATOM 542 O VAL A 36 -16.982 3.190 2.700 1.00 0.45 O ATOM 543 CB VAL A 36 -16.224 0.224 1.414 1.00 0.41 C ATOM 544 CG1 VAL A 36 -16.356 -0.947 2.393 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.144 -0.318 -0.012 1.00 0.66 C ATOM 0 H VAL A 36 -16.757 2.005 -0.291 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.338 0.526 1.624 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.321 0.790 1.643 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -15.488 -1.599 2.299 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -16.414 -0.565 3.412 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.260 -1.512 2.165 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.277 -0.972 -0.105 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.049 -0.881 -0.238 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.049 0.512 -0.712 1.00 0.66 H new ATOM 555 N SER A 37 -17.527 1.470 3.949 1.00 0.55 N ATOM 556 CA SER A 37 -17.402 2.284 5.192 1.00 0.64 C ATOM 557 C SER A 37 -16.060 3.021 5.187 1.00 0.50 C ATOM 558 O SER A 37 -15.047 2.488 4.780 1.00 0.93 O ATOM 559 CB SER A 37 -17.483 1.372 6.416 1.00 0.96 C ATOM 560 OG SER A 37 -18.810 0.877 6.544 1.00 1.56 O ATOM 0 H SER A 37 -17.795 0.496 4.091 1.00 0.55 H new ATOM 0 HA SER A 37 -18.214 3.010 5.232 1.00 0.64 H new ATOM 0 HB2 SER A 37 -16.782 0.544 6.314 1.00 0.96 H new ATOM 0 HB3 SER A 37 -17.199 1.922 7.313 1.00 0.96 H new ATOM 0 HG SER A 37 -18.866 0.290 7.327 1.00 1.56 H new ATOM 566 N ASP A 38 -16.052 4.250 5.624 1.00 0.43 N ATOM 567 CA ASP A 38 -14.787 5.038 5.638 1.00 0.37 C ATOM 568 C ASP A 38 -13.836 4.472 6.694 1.00 0.54 C ATOM 569 O ASP A 38 -12.666 4.783 6.713 1.00 1.41 O ATOM 570 CB ASP A 38 -15.103 6.498 5.968 1.00 0.53 C ATOM 571 CG ASP A 38 -15.839 7.139 4.791 1.00 1.52 C ATOM 572 OD1 ASP A 38 -15.720 6.624 3.691 1.00 2.35 O ATOM 573 OD2 ASP A 38 -16.511 8.134 5.009 1.00 2.16 O ATOM 0 H ASP A 38 -16.872 4.745 5.974 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.313 4.977 4.658 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -15.716 6.554 6.868 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -14.182 7.043 6.175 1.00 0.53 H new ATOM 578 N TYR A 39 -14.328 3.651 7.574 1.00 0.42 N ATOM 579 CA TYR A 39 -13.451 3.072 8.633 1.00 0.33 C ATOM 580 C TYR A 39 -12.308 2.268 7.995 1.00 0.25 C ATOM 581 O TYR A 39 -11.165 2.381 8.388 1.00 0.26 O ATOM 582 CB TYR A 39 -14.295 2.150 9.521 1.00 0.44 C ATOM 583 CG TYR A 39 -13.401 1.403 10.481 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.867 0.166 10.108 1.00 1.35 C ATOM 585 CD2 TYR A 39 -13.107 1.944 11.737 1.00 1.19 C ATOM 586 CE1 TYR A 39 -12.038 -0.533 10.988 1.00 1.51 C ATOM 587 CE2 TYR A 39 -12.276 1.244 12.621 1.00 1.30 C ATOM 588 CZ TYR A 39 -11.741 0.004 12.246 1.00 1.02 C ATOM 589 OH TYR A 39 -10.923 -0.686 13.117 1.00 1.27 O ATOM 0 H TYR A 39 -15.303 3.353 7.609 1.00 0.42 H new ATOM 0 HA TYR A 39 -13.020 3.876 9.229 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -15.029 2.736 10.075 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.850 1.444 8.903 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.096 -0.250 9.138 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -13.520 2.900 12.025 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -11.626 -1.488 10.698 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -12.048 1.660 13.591 1.00 1.30 H new ATOM 0 HH TYR A 39 -10.819 -0.172 13.945 1.00 1.27 H new ATOM 599 N TYR A 40 -12.612 1.449 7.030 1.00 0.25 N ATOM 600 CA TYR A 40 -11.554 0.619 6.380 1.00 0.23 C ATOM 601 C TYR A 40 -10.395 1.490 5.876 1.00 0.19 C ATOM 602 O TYR A 40 -9.311 0.996 5.638 1.00 0.19 O ATOM 603 CB TYR A 40 -12.153 -0.131 5.188 1.00 0.29 C ATOM 604 CG TYR A 40 -13.123 -1.181 5.676 1.00 0.29 C ATOM 605 CD1 TYR A 40 -12.645 -2.373 6.232 1.00 0.80 C ATOM 606 CD2 TYR A 40 -14.501 -0.963 5.566 1.00 0.66 C ATOM 607 CE1 TYR A 40 -13.545 -3.348 6.677 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.402 -1.937 6.011 1.00 0.76 C ATOM 609 CZ TYR A 40 -14.924 -3.130 6.568 1.00 0.70 C ATOM 610 OH TYR A 40 -15.812 -4.090 7.006 1.00 0.93 O ATOM 0 H TYR A 40 -13.553 1.316 6.659 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.173 -0.081 7.123 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -12.664 0.569 4.526 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.359 -0.599 4.606 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -11.582 -2.541 6.318 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -14.869 -0.043 5.137 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -13.176 -4.269 7.104 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.465 -1.769 5.925 1.00 0.76 H new ATOM 0 HH TYR A 40 -16.729 -3.779 6.858 1.00 0.93 H new ATOM 620 N LYS A 41 -10.596 2.769 5.688 1.00 0.18 N ATOM 621 CA LYS A 41 -9.474 3.605 5.178 1.00 0.17 C ATOM 622 C LYS A 41 -8.392 3.693 6.252 1.00 0.16 C ATOM 623 O LYS A 41 -7.212 3.627 5.969 1.00 0.17 O ATOM 624 CB LYS A 41 -9.993 5.010 4.802 1.00 0.22 C ATOM 625 CG LYS A 41 -10.026 5.939 6.025 1.00 0.79 C ATOM 626 CD LYS A 41 -10.859 7.181 5.698 1.00 1.17 C ATOM 627 CE LYS A 41 -10.237 7.925 4.512 1.00 1.68 C ATOM 628 NZ LYS A 41 -10.755 9.321 4.477 1.00 2.14 N ATOM 0 H LYS A 41 -11.472 3.261 5.862 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.049 3.152 4.283 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.354 5.442 4.032 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -10.994 4.929 4.377 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.453 5.416 6.881 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.013 6.230 6.302 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -11.883 6.892 5.461 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -10.906 7.838 6.567 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -9.151 7.931 4.601 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.478 7.413 3.580 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -10.334 9.828 3.672 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -11.790 9.305 4.373 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -10.504 9.807 5.362 1.00 2.14 H new ATOM 642 N ASN A 42 -8.787 3.830 7.486 1.00 0.19 N ATOM 643 CA ASN A 42 -7.781 3.906 8.571 1.00 0.21 C ATOM 644 C ASN A 42 -7.018 2.586 8.622 1.00 0.18 C ATOM 645 O ASN A 42 -5.819 2.551 8.813 1.00 0.19 O ATOM 646 CB ASN A 42 -8.479 4.161 9.911 1.00 0.25 C ATOM 647 CG ASN A 42 -7.435 4.239 11.027 1.00 0.32 C ATOM 648 OD1 ASN A 42 -6.254 4.347 10.764 1.00 1.12 O ATOM 649 ND2 ASN A 42 -7.824 4.193 12.273 1.00 1.16 N ATOM 0 H ASN A 42 -9.760 3.892 7.786 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.088 4.725 8.379 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.047 5.090 9.865 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.190 3.362 10.120 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -7.136 4.248 13.024 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -8.815 4.102 12.495 1.00 1.16 H new ATOM 656 N LEU A 43 -7.708 1.494 8.447 1.00 0.16 N ATOM 657 CA LEU A 43 -7.029 0.173 8.475 1.00 0.16 C ATOM 658 C LEU A 43 -6.022 0.112 7.319 1.00 0.14 C ATOM 659 O LEU A 43 -4.924 -0.384 7.467 1.00 0.17 O ATOM 660 CB LEU A 43 -8.081 -0.934 8.339 1.00 0.17 C ATOM 661 CG LEU A 43 -7.417 -2.316 8.364 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.662 -2.522 9.690 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.506 -3.388 8.226 1.00 0.63 C ATOM 0 H LEU A 43 -8.715 1.461 8.286 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.497 0.034 9.416 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.804 -0.857 9.151 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.633 -0.806 7.408 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.706 -2.391 7.541 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.196 -3.507 9.694 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -5.893 -1.756 9.794 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.362 -2.449 10.522 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.047 -4.377 8.242 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.210 -3.301 9.054 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.036 -3.249 7.284 1.00 0.63 H new ATOM 675 N ILE A 44 -6.382 0.630 6.170 1.00 0.13 N ATOM 676 CA ILE A 44 -5.434 0.616 5.014 1.00 0.13 C ATOM 677 C ILE A 44 -4.208 1.467 5.365 1.00 0.14 C ATOM 678 O ILE A 44 -3.087 1.124 5.046 1.00 0.15 O ATOM 679 CB ILE A 44 -6.120 1.222 3.774 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.251 0.294 3.269 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.083 1.456 2.667 1.00 0.14 C ATOM 682 CD1 ILE A 44 -6.706 -0.837 2.374 1.00 0.38 C ATOM 0 H ILE A 44 -7.288 1.060 5.984 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.134 -0.410 4.802 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.564 2.178 4.051 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -7.775 -0.138 4.122 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.980 0.880 2.710 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.574 1.884 1.793 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.317 2.143 3.026 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.621 0.507 2.395 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -7.531 -1.466 2.040 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.205 -0.406 1.507 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -5.996 -1.440 2.941 1.00 0.38 H new ATOM 694 N ASN A 45 -4.419 2.586 6.006 1.00 0.15 N ATOM 695 CA ASN A 45 -3.277 3.477 6.366 1.00 0.19 C ATOM 696 C ASN A 45 -2.200 2.688 7.116 1.00 0.20 C ATOM 697 O ASN A 45 -1.029 3.001 7.034 1.00 0.28 O ATOM 698 CB ASN A 45 -3.778 4.620 7.254 1.00 0.22 C ATOM 699 CG ASN A 45 -4.637 5.578 6.426 1.00 0.65 C ATOM 700 OD1 ASN A 45 -5.766 5.857 6.777 1.00 1.46 O ATOM 701 ND2 ASN A 45 -4.145 6.099 5.336 1.00 0.94 N ATOM 0 H ASN A 45 -5.337 2.923 6.297 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.847 3.882 5.450 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.360 4.220 8.084 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -2.932 5.155 7.686 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -4.708 6.741 4.778 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.197 5.865 5.042 1.00 0.94 H new ATOM 708 N ASN A 46 -2.584 1.675 7.852 1.00 0.17 N ATOM 709 CA ASN A 46 -1.586 0.865 8.625 1.00 0.22 C ATOM 710 C ASN A 46 -1.411 -0.510 7.975 1.00 0.24 C ATOM 711 O ASN A 46 -1.163 -1.492 8.647 1.00 0.27 O ATOM 712 CB ASN A 46 -2.085 0.684 10.060 1.00 0.24 C ATOM 713 CG ASN A 46 -3.420 -0.065 10.052 1.00 0.41 C ATOM 714 OD1 ASN A 46 -3.595 -1.012 9.312 1.00 1.10 O ATOM 715 ND2 ASN A 46 -4.377 0.323 10.850 1.00 1.22 N ATOM 0 H ASN A 46 -3.552 1.371 7.953 1.00 0.17 H new ATOM 0 HA ASN A 46 -0.628 1.385 8.627 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -1.350 0.130 10.644 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.205 1.656 10.539 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -5.271 -0.169 10.852 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -4.231 1.118 11.472 1.00 1.22 H new ATOM 722 N ALA A 47 -1.545 -0.597 6.680 1.00 0.24 N ATOM 723 CA ALA A 47 -1.391 -1.921 6.012 1.00 0.30 C ATOM 724 C ALA A 47 -0.002 -2.491 6.317 1.00 0.51 C ATOM 725 O ALA A 47 0.987 -1.784 6.317 1.00 1.49 O ATOM 726 CB ALA A 47 -1.560 -1.757 4.499 1.00 0.21 C ATOM 0 H ALA A 47 -1.753 0.185 6.059 1.00 0.24 H new ATOM 0 HA ALA A 47 -2.152 -2.605 6.387 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.447 -2.726 4.013 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.551 -1.357 4.285 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -0.802 -1.071 4.121 1.00 0.21 H new ATOM 732 N LYS A 48 0.073 -3.766 6.584 1.00 0.60 N ATOM 733 CA LYS A 48 1.387 -4.395 6.899 1.00 0.53 C ATOM 734 C LYS A 48 2.311 -4.355 5.679 1.00 0.42 C ATOM 735 O LYS A 48 3.498 -4.125 5.800 1.00 0.51 O ATOM 736 CB LYS A 48 1.162 -5.850 7.316 1.00 0.68 C ATOM 737 CG LYS A 48 0.476 -5.888 8.686 1.00 1.13 C ATOM 738 CD LYS A 48 0.247 -7.343 9.128 1.00 1.72 C ATOM 739 CE LYS A 48 -1.006 -7.920 8.455 1.00 2.29 C ATOM 740 NZ LYS A 48 -2.180 -7.054 8.762 1.00 2.97 N ATOM 0 H LYS A 48 -0.724 -4.403 6.598 1.00 0.60 H new ATOM 0 HA LYS A 48 1.856 -3.840 7.711 1.00 0.53 H new ATOM 0 HB2 LYS A 48 0.547 -6.361 6.575 1.00 0.68 H new ATOM 0 HB3 LYS A 48 2.114 -6.379 7.359 1.00 0.68 H new ATOM 0 HG2 LYS A 48 1.090 -5.369 9.422 1.00 1.13 H new ATOM 0 HG3 LYS A 48 -0.477 -5.361 8.638 1.00 1.13 H new ATOM 0 HD2 LYS A 48 1.116 -7.948 8.871 1.00 1.72 H new ATOM 0 HD3 LYS A 48 0.138 -7.387 10.212 1.00 1.72 H new ATOM 0 HE2 LYS A 48 -0.857 -7.980 7.377 1.00 2.29 H new ATOM 0 HE3 LYS A 48 -1.187 -8.935 8.809 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 -3.004 -7.650 8.978 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 -1.963 -6.453 9.583 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 -2.393 -6.453 7.940 1.00 2.97 H new ATOM 754 N THR A 49 1.790 -4.590 4.504 1.00 0.35 N ATOM 755 CA THR A 49 2.659 -4.577 3.289 1.00 0.42 C ATOM 756 C THR A 49 1.817 -4.287 2.042 1.00 0.62 C ATOM 757 O THR A 49 0.603 -4.270 2.089 1.00 1.59 O ATOM 758 CB THR A 49 3.348 -5.937 3.149 1.00 0.45 C ATOM 759 OG1 THR A 49 3.900 -6.055 1.846 1.00 0.57 O ATOM 760 CG2 THR A 49 2.331 -7.055 3.384 1.00 0.48 C ATOM 0 H THR A 49 0.805 -4.790 4.332 1.00 0.35 H new ATOM 0 HA THR A 49 3.412 -3.795 3.391 1.00 0.42 H new ATOM 0 HB THR A 49 4.146 -6.019 3.888 1.00 0.45 H new ATOM 0 HG1 THR A 49 4.343 -6.925 1.756 1.00 0.57 H new ATOM 0 HG21 THR A 49 2.824 -8.022 3.284 1.00 0.48 H new ATOM 0 HG22 THR A 49 1.914 -6.962 4.387 1.00 0.48 H new ATOM 0 HG23 THR A 49 1.530 -6.978 2.649 1.00 0.48 H new ATOM 768 N VAL A 50 2.459 -4.046 0.929 1.00 0.44 N ATOM 769 CA VAL A 50 1.709 -3.740 -0.326 1.00 0.33 C ATOM 770 C VAL A 50 0.880 -4.950 -0.761 1.00 0.37 C ATOM 771 O VAL A 50 -0.231 -4.813 -1.235 1.00 0.40 O ATOM 772 CB VAL A 50 2.697 -3.384 -1.437 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.507 -2.153 -1.026 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.648 -4.561 -1.678 1.00 0.44 C ATOM 0 H VAL A 50 3.475 -4.048 0.834 1.00 0.44 H new ATOM 0 HA VAL A 50 1.041 -2.900 -0.138 1.00 0.33 H new ATOM 0 HB VAL A 50 2.146 -3.169 -2.353 1.00 0.42 H new ATOM 0 HG11 VAL A 50 4.211 -1.900 -1.818 1.00 0.47 H new ATOM 0 HG12 VAL A 50 2.833 -1.313 -0.858 1.00 0.47 H new ATOM 0 HG13 VAL A 50 4.055 -2.368 -0.109 1.00 0.47 H new ATOM 0 HG21 VAL A 50 4.351 -4.304 -2.470 1.00 0.44 H new ATOM 0 HG22 VAL A 50 4.197 -4.778 -0.762 1.00 0.44 H new ATOM 0 HG23 VAL A 50 3.073 -5.439 -1.973 1.00 0.44 H new ATOM 784 N GLU A 51 1.406 -6.131 -0.612 1.00 0.43 N ATOM 785 CA GLU A 51 0.644 -7.340 -1.026 1.00 0.53 C ATOM 786 C GLU A 51 -0.664 -7.409 -0.233 1.00 0.49 C ATOM 787 O GLU A 51 -1.702 -7.764 -0.754 1.00 0.62 O ATOM 788 CB GLU A 51 1.482 -8.590 -0.745 1.00 0.66 C ATOM 789 CG GLU A 51 2.666 -8.639 -1.715 1.00 1.57 C ATOM 790 CD GLU A 51 3.504 -9.887 -1.435 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.244 -10.540 -0.439 1.00 2.64 O ATOM 792 OE2 GLU A 51 4.391 -10.170 -2.225 1.00 2.14 O ATOM 0 H GLU A 51 2.331 -6.312 -0.221 1.00 0.43 H new ATOM 0 HA GLU A 51 0.421 -7.287 -2.092 1.00 0.53 H new ATOM 0 HB2 GLU A 51 1.841 -8.576 0.284 1.00 0.66 H new ATOM 0 HB3 GLU A 51 0.869 -9.484 -0.857 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.306 -8.653 -2.744 1.00 1.57 H new ATOM 0 HG3 GLU A 51 3.278 -7.744 -1.603 1.00 1.57 H new ATOM 799 N GLY A 52 -0.613 -7.084 1.028 1.00 0.40 N ATOM 800 CA GLY A 52 -1.843 -7.137 1.872 1.00 0.41 C ATOM 801 C GLY A 52 -2.827 -6.029 1.470 1.00 0.31 C ATOM 802 O GLY A 52 -4.021 -6.167 1.639 1.00 0.35 O ATOM 0 H GLY A 52 0.231 -6.782 1.515 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.321 -8.111 1.765 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.574 -7.027 2.923 1.00 0.41 H new ATOM 806 N VAL A 53 -2.344 -4.927 0.961 1.00 0.22 N ATOM 807 CA VAL A 53 -3.270 -3.819 0.580 1.00 0.15 C ATOM 808 C VAL A 53 -4.267 -4.303 -0.481 1.00 0.14 C ATOM 809 O VAL A 53 -5.459 -4.105 -0.357 1.00 0.17 O ATOM 810 CB VAL A 53 -2.455 -2.640 0.031 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.390 -1.598 -0.593 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.675 -1.990 1.177 1.00 0.14 C ATOM 0 H VAL A 53 -1.354 -4.746 0.793 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.826 -3.498 1.461 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.767 -3.006 -0.731 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.801 -0.766 -0.979 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.951 -2.055 -1.408 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.083 -1.231 0.164 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.094 -1.152 0.792 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.372 -1.631 1.934 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.003 -2.724 1.622 1.00 0.14 H new ATOM 822 N LYS A 54 -3.797 -4.925 -1.527 1.00 0.18 N ATOM 823 CA LYS A 54 -4.735 -5.402 -2.585 1.00 0.21 C ATOM 824 C LYS A 54 -5.571 -6.572 -2.055 1.00 0.20 C ATOM 825 O LYS A 54 -6.749 -6.680 -2.331 1.00 0.21 O ATOM 826 CB LYS A 54 -3.929 -5.859 -3.804 1.00 0.26 C ATOM 827 CG LYS A 54 -3.283 -4.639 -4.463 1.00 0.30 C ATOM 828 CD LYS A 54 -2.474 -5.074 -5.686 1.00 0.78 C ATOM 829 CE LYS A 54 -1.835 -3.843 -6.332 1.00 1.14 C ATOM 830 NZ LYS A 54 -0.992 -3.140 -5.324 1.00 1.73 N ATOM 0 H LYS A 54 -2.811 -5.123 -1.696 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.403 -4.589 -2.869 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -3.163 -6.573 -3.502 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -4.579 -6.370 -4.514 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -4.052 -3.926 -4.760 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -2.635 -4.130 -3.750 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -1.703 -5.786 -5.392 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -3.120 -5.581 -6.403 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -1.228 -4.141 -7.187 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -2.608 -3.173 -6.708 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -0.284 -2.554 -5.811 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -1.594 -2.534 -4.730 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -0.509 -3.841 -4.726 1.00 1.73 H new ATOM 844 N ALA A 55 -4.965 -7.451 -1.308 1.00 0.22 N ATOM 845 CA ALA A 55 -5.711 -8.626 -0.765 1.00 0.23 C ATOM 846 C ALA A 55 -6.714 -8.190 0.310 1.00 0.20 C ATOM 847 O ALA A 55 -7.770 -8.773 0.455 1.00 0.19 O ATOM 848 CB ALA A 55 -4.713 -9.611 -0.152 1.00 0.30 C ATOM 0 H ALA A 55 -3.980 -7.408 -1.047 1.00 0.22 H new ATOM 0 HA ALA A 55 -6.260 -9.098 -1.580 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.250 -10.472 0.247 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -4.012 -9.943 -0.918 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.165 -9.120 0.653 1.00 0.30 H new ATOM 854 N LEU A 56 -6.390 -7.188 1.076 1.00 0.20 N ATOM 855 CA LEU A 56 -7.325 -6.740 2.147 1.00 0.21 C ATOM 856 C LEU A 56 -8.643 -6.321 1.495 1.00 0.18 C ATOM 857 O LEU A 56 -9.712 -6.696 1.931 1.00 0.19 O ATOM 858 CB LEU A 56 -6.709 -5.558 2.908 1.00 0.26 C ATOM 859 CG LEU A 56 -7.572 -5.198 4.129 1.00 0.30 C ATOM 860 CD1 LEU A 56 -7.403 -6.252 5.240 1.00 0.34 C ATOM 861 CD2 LEU A 56 -7.143 -3.826 4.661 1.00 0.46 C ATOM 0 H LEU A 56 -5.520 -6.660 1.008 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.506 -7.550 2.854 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.699 -5.812 3.231 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.625 -4.695 2.247 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.619 -5.173 3.827 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.021 -5.981 6.096 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -7.711 -7.228 4.865 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -6.358 -6.294 5.546 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.751 -3.565 5.527 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.093 -3.861 4.952 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -7.279 -3.075 3.883 1.00 0.46 H new ATOM 873 N ILE A 57 -8.567 -5.562 0.437 1.00 0.16 N ATOM 874 CA ILE A 57 -9.805 -5.129 -0.268 1.00 0.17 C ATOM 875 C ILE A 57 -10.536 -6.368 -0.772 1.00 0.17 C ATOM 876 O ILE A 57 -11.749 -6.439 -0.754 1.00 0.20 O ATOM 877 CB ILE A 57 -9.445 -4.261 -1.475 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.641 -3.027 -1.032 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.727 -3.810 -2.179 1.00 0.23 C ATOM 880 CD1 ILE A 57 -9.384 -2.255 0.065 1.00 0.21 C ATOM 0 H ILE A 57 -7.696 -5.222 0.029 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.430 -4.559 0.419 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.834 -4.849 -2.160 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.663 -3.338 -0.665 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -8.468 -2.375 -1.888 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -10.471 -3.191 -3.039 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -11.285 -4.684 -2.514 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -11.339 -3.233 -1.486 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.795 -1.387 0.361 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -10.351 -1.925 -0.314 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.534 -2.903 0.928 1.00 0.21 H new ATOM 892 N ASP A 58 -9.805 -7.344 -1.243 1.00 0.16 N ATOM 893 CA ASP A 58 -10.474 -8.566 -1.770 1.00 0.19 C ATOM 894 C ASP A 58 -11.298 -9.213 -0.659 1.00 0.19 C ATOM 895 O ASP A 58 -12.406 -9.665 -0.879 1.00 0.22 O ATOM 896 CB ASP A 58 -9.418 -9.557 -2.271 1.00 0.21 C ATOM 897 CG ASP A 58 -8.765 -9.011 -3.542 1.00 0.50 C ATOM 898 OD1 ASP A 58 -9.365 -8.156 -4.173 1.00 1.17 O ATOM 899 OD2 ASP A 58 -7.676 -9.457 -3.863 1.00 1.11 O ATOM 0 H ASP A 58 -8.786 -7.348 -1.285 1.00 0.16 H new ATOM 0 HA ASP A 58 -11.130 -8.292 -2.596 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.662 -9.718 -1.502 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.879 -10.524 -2.473 1.00 0.21 H new ATOM 904 N GLU A 59 -10.786 -9.246 0.539 1.00 0.18 N ATOM 905 CA GLU A 59 -11.562 -9.842 1.657 1.00 0.21 C ATOM 906 C GLU A 59 -12.732 -8.923 1.996 1.00 0.24 C ATOM 907 O GLU A 59 -13.826 -9.366 2.282 1.00 0.30 O ATOM 908 CB GLU A 59 -10.666 -10.007 2.885 1.00 0.23 C ATOM 909 CG GLU A 59 -9.639 -11.111 2.624 1.00 0.25 C ATOM 910 CD GLU A 59 -10.349 -12.466 2.593 1.00 0.38 C ATOM 911 OE1 GLU A 59 -11.455 -12.544 3.104 1.00 1.04 O ATOM 912 OE2 GLU A 59 -9.778 -13.401 2.056 1.00 0.98 O ATOM 0 H GLU A 59 -9.865 -8.886 0.791 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.936 -10.822 1.359 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.158 -9.068 3.106 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.270 -10.256 3.758 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.129 -10.933 1.677 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.876 -11.105 3.402 1.00 0.25 H new ATOM 919 N ILE A 60 -12.500 -7.638 1.980 1.00 0.23 N ATOM 920 CA ILE A 60 -13.587 -6.683 2.315 1.00 0.27 C ATOM 921 C ILE A 60 -14.666 -6.703 1.228 1.00 0.28 C ATOM 922 O ILE A 60 -15.844 -6.773 1.517 1.00 0.33 O ATOM 923 CB ILE A 60 -13.004 -5.275 2.445 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.005 -5.249 3.606 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.131 -4.279 2.724 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.220 -3.936 3.583 1.00 0.27 C ATOM 0 H ILE A 60 -11.603 -7.211 1.749 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.042 -6.977 3.261 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.499 -5.001 1.518 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.532 -5.352 4.554 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.321 -6.094 3.529 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.715 -3.276 2.817 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.847 -4.301 1.903 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.635 -4.550 3.652 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.511 -3.922 4.410 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.680 -3.852 2.640 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.910 -3.098 3.682 1.00 0.27 H new ATOM 938 N LEU A 61 -14.282 -6.646 -0.018 1.00 0.25 N ATOM 939 CA LEU A 61 -15.302 -6.666 -1.107 1.00 0.30 C ATOM 940 C LEU A 61 -15.939 -8.058 -1.179 1.00 0.33 C ATOM 941 O LEU A 61 -17.112 -8.200 -1.462 1.00 0.46 O ATOM 942 CB LEU A 61 -14.641 -6.329 -2.454 1.00 0.29 C ATOM 943 CG LEU A 61 -14.215 -4.849 -2.506 1.00 0.32 C ATOM 944 CD1 LEU A 61 -13.541 -4.572 -3.858 1.00 1.15 C ATOM 945 CD2 LEU A 61 -15.438 -3.921 -2.342 1.00 1.27 C ATOM 0 H LEU A 61 -13.312 -6.587 -0.329 1.00 0.25 H new ATOM 0 HA LEU A 61 -16.070 -5.922 -0.894 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.770 -6.967 -2.605 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -15.336 -6.540 -3.267 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.520 -4.652 -1.689 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -13.236 -3.527 -3.905 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.665 -5.211 -3.965 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -14.244 -4.781 -4.665 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -15.114 -2.881 -2.382 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -16.149 -4.110 -3.146 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.916 -4.115 -1.382 1.00 1.27 H new ATOM 957 N ALA A 62 -15.174 -9.086 -0.932 1.00 0.28 N ATOM 958 CA ALA A 62 -15.729 -10.470 -0.990 1.00 0.32 C ATOM 959 C ALA A 62 -16.870 -10.628 0.020 1.00 0.37 C ATOM 960 O ALA A 62 -17.858 -11.282 -0.248 1.00 0.48 O ATOM 961 CB ALA A 62 -14.623 -11.477 -0.669 1.00 0.31 C ATOM 0 H ALA A 62 -14.184 -9.028 -0.692 1.00 0.28 H new ATOM 0 HA ALA A 62 -16.116 -10.653 -1.993 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -15.028 -12.488 -0.711 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.818 -11.378 -1.397 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.234 -11.284 0.331 1.00 0.31 H new