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 48 LYS NZ :NH3+ 159:sc= -0.0431 (180deg=-0.44) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -105:sc= -1.4 (180deg=-3.64!) USER MOD Single : A 28 ASN : amide:sc= -1.43! K(o=-1.4!,f=-0.18) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -96:sc= 1.19 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+ -109:sc= -3.49! (180deg=-6.06!) USER MOD Single : A 42 ASN : amide:sc= -0.0381 K(o=-0.038,f=-1.9!) USER MOD Single : A 45 ASN : amide:sc= -0.0352 K(o=-0.035,f=-2.2!) USER MOD Single : A 46 ASN : amide:sc= -1.28 K(o=-1.3,f=-2.2!) USER MOD Single : A 54 LYS NZ :NH3+ -113:sc= -1.23 (180deg=-3.53!) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 6.210 4.148 -3.391 1.00 0.49 N ATOM 274 CA SER A 19 5.395 2.988 -3.852 1.00 0.33 C ATOM 275 C SER A 19 4.386 2.580 -2.774 1.00 0.29 C ATOM 276 O SER A 19 3.242 2.295 -3.064 1.00 0.28 O ATOM 277 CB SER A 19 6.313 1.807 -4.160 1.00 0.41 C ATOM 278 OG SER A 19 5.549 0.758 -4.739 1.00 0.80 O ATOM 0 HA SER A 19 4.852 3.278 -4.752 1.00 0.33 H new ATOM 0 HB2 SER A 19 7.105 2.115 -4.843 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.796 1.459 -3.247 1.00 0.41 H new ATOM 0 HG SER A 19 6.135 -0.001 -4.940 1.00 0.80 H new ATOM 284 N LEU A 20 4.798 2.537 -1.537 1.00 0.31 N ATOM 285 CA LEU A 20 3.852 2.132 -0.458 1.00 0.32 C ATOM 286 C LEU A 20 2.669 3.107 -0.429 1.00 0.25 C ATOM 287 O LEU A 20 1.524 2.708 -0.366 1.00 0.23 O ATOM 288 CB LEU A 20 4.580 2.147 0.893 1.00 0.41 C ATOM 289 CG LEU A 20 3.626 1.731 2.025 1.00 0.45 C ATOM 290 CD1 LEU A 20 3.117 0.298 1.788 1.00 0.99 C ATOM 291 CD2 LEU A 20 4.382 1.791 3.358 1.00 1.09 C ATOM 0 H LEU A 20 5.743 2.763 -1.227 1.00 0.31 H new ATOM 0 HA LEU A 20 3.482 1.125 -0.651 1.00 0.32 H new ATOM 0 HB2 LEU A 20 5.433 1.469 0.861 1.00 0.41 H new ATOM 0 HB3 LEU A 20 4.973 3.144 1.089 1.00 0.41 H new ATOM 0 HG LEU A 20 2.773 2.409 2.048 1.00 0.45 H new ATOM 0 HD11 LEU A 20 2.442 0.013 2.595 1.00 0.99 H new ATOM 0 HD12 LEU A 20 2.585 0.253 0.838 1.00 0.99 H new ATOM 0 HD13 LEU A 20 3.963 -0.389 1.763 1.00 0.99 H new ATOM 0 HD21 LEU A 20 3.715 1.498 4.168 1.00 1.09 H new ATOM 0 HD22 LEU A 20 5.233 1.111 3.325 1.00 1.09 H new ATOM 0 HD23 LEU A 20 4.737 2.807 3.530 1.00 1.09 H new ATOM 303 N ALA A 21 2.941 4.384 -0.467 1.00 0.24 N ATOM 304 CA ALA A 21 1.842 5.388 -0.432 1.00 0.22 C ATOM 305 C ALA A 21 0.923 5.209 -1.644 1.00 0.18 C ATOM 306 O ALA A 21 -0.284 5.279 -1.531 1.00 0.19 O ATOM 307 CB ALA A 21 2.442 6.796 -0.452 1.00 0.27 C ATOM 0 H ALA A 21 3.882 4.775 -0.521 1.00 0.24 H new ATOM 0 HA ALA A 21 1.259 5.246 0.478 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.640 7.534 -0.426 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.086 6.930 0.417 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.028 6.929 -1.361 1.00 0.27 H new ATOM 313 N GLU A 22 1.480 4.987 -2.802 1.00 0.18 N ATOM 314 CA GLU A 22 0.627 4.811 -4.013 1.00 0.19 C ATOM 315 C GLU A 22 -0.265 3.585 -3.834 1.00 0.18 C ATOM 316 O GLU A 22 -1.421 3.586 -4.211 1.00 0.21 O ATOM 317 CB GLU A 22 1.513 4.619 -5.245 1.00 0.24 C ATOM 318 CG GLU A 22 0.653 4.643 -6.511 1.00 0.50 C ATOM 319 CD GLU A 22 0.085 6.049 -6.725 1.00 0.68 C ATOM 320 OE1 GLU A 22 0.631 6.980 -6.155 1.00 1.15 O ATOM 321 OE2 GLU A 22 -0.882 6.171 -7.459 1.00 1.27 O ATOM 0 H GLU A 22 2.485 4.920 -2.963 1.00 0.18 H new ATOM 0 HA GLU A 22 0.007 5.697 -4.148 1.00 0.19 H new ATOM 0 HB2 GLU A 22 2.265 5.407 -5.290 1.00 0.24 H new ATOM 0 HB3 GLU A 22 2.048 3.672 -5.176 1.00 0.24 H new ATOM 0 HG2 GLU A 22 1.250 4.347 -7.373 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.160 3.922 -6.424 1.00 0.50 H new ATOM 328 N ALA A 23 0.261 2.534 -3.272 1.00 0.18 N ATOM 329 CA ALA A 23 -0.562 1.310 -3.086 1.00 0.19 C ATOM 330 C ALA A 23 -1.768 1.646 -2.211 1.00 0.15 C ATOM 331 O ALA A 23 -2.885 1.272 -2.510 1.00 0.16 O ATOM 332 CB ALA A 23 0.281 0.228 -2.408 1.00 0.23 C ATOM 0 H ALA A 23 1.222 2.470 -2.935 1.00 0.18 H new ATOM 0 HA ALA A 23 -0.904 0.945 -4.054 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.321 -0.670 -2.271 1.00 0.23 H new ATOM 0 HB2 ALA A 23 1.144 -0.005 -3.032 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.622 0.588 -1.437 1.00 0.23 H new ATOM 338 N LYS A 24 -1.560 2.357 -1.137 1.00 0.15 N ATOM 339 CA LYS A 24 -2.707 2.715 -0.258 1.00 0.18 C ATOM 340 C LYS A 24 -3.608 3.723 -0.985 1.00 0.19 C ATOM 341 O LYS A 24 -4.818 3.646 -0.912 1.00 0.26 O ATOM 342 CB LYS A 24 -2.183 3.334 1.040 1.00 0.22 C ATOM 343 CG LYS A 24 -1.496 2.252 1.878 1.00 0.21 C ATOM 344 CD LYS A 24 -1.035 2.849 3.213 1.00 0.27 C ATOM 345 CE LYS A 24 0.070 3.893 2.986 1.00 0.53 C ATOM 346 NZ LYS A 24 -0.548 5.221 2.709 1.00 1.23 N ATOM 0 H LYS A 24 -0.651 2.704 -0.832 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.281 1.819 -0.022 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.480 4.137 0.815 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -3.005 3.778 1.602 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.183 1.425 2.056 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.642 1.846 1.336 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -1.881 3.311 3.722 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.666 2.056 3.864 1.00 0.27 H new ATOM 0 HE2 LYS A 24 0.712 3.955 3.865 1.00 0.53 H new ATOM 0 HE3 LYS A 24 0.702 3.593 2.150 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 -0.466 5.437 1.695 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 -1.552 5.200 2.979 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 -0.057 5.954 3.260 1.00 1.23 H new ATOM 360 N VAL A 25 -3.032 4.665 -1.690 1.00 0.19 N ATOM 361 CA VAL A 25 -3.871 5.662 -2.419 1.00 0.23 C ATOM 362 C VAL A 25 -4.729 4.931 -3.454 1.00 0.24 C ATOM 363 O VAL A 25 -5.917 5.155 -3.563 1.00 0.27 O ATOM 364 CB VAL A 25 -2.971 6.689 -3.125 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.807 7.560 -4.070 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.305 7.586 -2.079 1.00 0.29 C ATOM 0 H VAL A 25 -2.024 4.786 -1.791 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.513 6.185 -1.710 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.212 6.158 -3.700 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.160 8.284 -4.565 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.285 6.929 -4.819 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.571 8.087 -3.499 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.666 8.315 -2.578 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -3.072 8.108 -1.506 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.702 6.975 -1.407 1.00 0.29 H new ATOM 376 N LEU A 26 -4.127 4.061 -4.217 1.00 0.22 N ATOM 377 CA LEU A 26 -4.894 3.312 -5.250 1.00 0.25 C ATOM 378 C LEU A 26 -5.984 2.481 -4.572 1.00 0.23 C ATOM 379 O LEU A 26 -7.094 2.377 -5.053 1.00 0.28 O ATOM 380 CB LEU A 26 -3.941 2.399 -6.025 1.00 0.26 C ATOM 381 CG LEU A 26 -3.011 3.250 -6.904 1.00 0.31 C ATOM 382 CD1 LEU A 26 -1.940 2.345 -7.521 1.00 0.73 C ATOM 383 CD2 LEU A 26 -3.815 3.952 -8.022 1.00 0.78 C ATOM 0 H LEU A 26 -3.133 3.836 -4.169 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.361 4.012 -5.943 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.353 1.798 -5.331 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.509 1.706 -6.645 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.538 4.016 -6.289 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.276 2.942 -8.146 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.363 1.871 -6.727 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.419 1.577 -8.129 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.140 4.550 -8.635 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.302 3.202 -8.645 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.570 4.599 -7.576 1.00 0.78 H new ATOM 395 N ALA A 27 -5.680 1.888 -3.455 1.00 0.18 N ATOM 396 CA ALA A 27 -6.706 1.078 -2.746 1.00 0.18 C ATOM 397 C ALA A 27 -7.690 2.020 -2.041 1.00 0.16 C ATOM 398 O ALA A 27 -8.869 1.748 -1.945 1.00 0.19 O ATOM 399 CB ALA A 27 -6.017 0.180 -1.715 1.00 0.20 C ATOM 0 H ALA A 27 -4.767 1.928 -3.002 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.247 0.456 -3.459 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.766 -0.416 -1.193 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.315 -0.482 -2.221 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.479 0.798 -0.996 1.00 0.20 H new ATOM 405 N ASN A 28 -7.199 3.119 -1.531 1.00 0.15 N ATOM 406 CA ASN A 28 -8.078 4.086 -0.808 1.00 0.14 C ATOM 407 C ASN A 28 -9.188 4.622 -1.725 1.00 0.15 C ATOM 408 O ASN A 28 -10.334 4.711 -1.331 1.00 0.18 O ATOM 409 CB ASN A 28 -7.224 5.255 -0.316 1.00 0.15 C ATOM 410 CG ASN A 28 -8.107 6.255 0.429 1.00 0.17 C ATOM 411 OD1 ASN A 28 -8.621 7.187 -0.157 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.305 6.098 1.708 1.00 0.22 N ATOM 0 H ASN A 28 -6.217 3.391 -1.585 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.547 3.571 0.031 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.435 4.891 0.342 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.736 5.743 -1.160 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.892 6.758 2.218 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.873 5.315 2.199 1.00 0.22 H new ATOM 419 N ARG A 29 -8.863 5.002 -2.933 1.00 0.18 N ATOM 420 CA ARG A 29 -9.913 5.554 -3.842 1.00 0.22 C ATOM 421 C ARG A 29 -10.965 4.484 -4.152 1.00 0.19 C ATOM 422 O ARG A 29 -12.131 4.788 -4.320 1.00 0.21 O ATOM 423 CB ARG A 29 -9.275 6.052 -5.144 1.00 0.31 C ATOM 424 CG ARG A 29 -8.504 4.916 -5.811 1.00 1.18 C ATOM 425 CD ARG A 29 -7.870 5.421 -7.109 1.00 1.46 C ATOM 426 NE ARG A 29 -7.326 4.267 -7.880 1.00 2.22 N ATOM 427 CZ ARG A 29 -6.998 4.416 -9.134 1.00 2.79 C ATOM 428 NH1 ARG A 29 -7.130 5.580 -9.707 1.00 2.95 N ATOM 429 NH2 ARG A 29 -6.537 3.402 -9.815 1.00 3.73 N ATOM 0 H ARG A 29 -7.924 4.955 -3.328 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.400 6.391 -3.342 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -10.046 6.425 -5.818 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -8.604 6.885 -4.935 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.732 4.542 -5.138 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -9.174 4.082 -6.022 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -8.611 5.953 -7.705 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -7.073 6.130 -6.885 1.00 1.46 H new ATOM 0 HE ARG A 29 -7.210 3.360 -7.427 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -7.489 6.373 -9.175 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -6.874 5.698 -10.687 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -6.433 2.492 -9.367 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -6.281 3.520 -10.795 1.00 3.73 H new ATOM 443 N GLU A 30 -10.581 3.240 -4.226 1.00 0.21 N ATOM 444 CA GLU A 30 -11.588 2.178 -4.522 1.00 0.28 C ATOM 445 C GLU A 30 -12.664 2.173 -3.436 1.00 0.27 C ATOM 446 O GLU A 30 -13.838 2.015 -3.713 1.00 0.33 O ATOM 447 CB GLU A 30 -10.899 0.811 -4.560 1.00 0.37 C ATOM 448 CG GLU A 30 -10.116 0.670 -5.864 1.00 0.60 C ATOM 449 CD GLU A 30 -9.429 -0.696 -5.902 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.429 -1.367 -4.882 1.00 1.39 O ATOM 451 OE2 GLU A 30 -8.916 -1.051 -6.950 1.00 1.33 O ATOM 0 H GLU A 30 -9.624 2.913 -4.096 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.048 2.380 -5.489 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.228 0.707 -3.708 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.641 0.016 -4.481 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -10.787 0.775 -6.717 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.374 1.464 -5.943 1.00 0.60 H new ATOM 458 N LEU A 31 -12.279 2.351 -2.207 1.00 0.23 N ATOM 459 CA LEU A 31 -13.280 2.363 -1.103 1.00 0.28 C ATOM 460 C LEU A 31 -14.133 3.616 -1.250 1.00 0.32 C ATOM 461 O LEU A 31 -15.332 3.605 -1.053 1.00 0.43 O ATOM 462 CB LEU A 31 -12.548 2.415 0.240 1.00 0.26 C ATOM 463 CG LEU A 31 -11.444 1.362 0.251 1.00 0.25 C ATOM 464 CD1 LEU A 31 -10.712 1.401 1.594 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.049 -0.031 0.028 1.00 0.33 C ATOM 0 H LEU A 31 -11.311 2.489 -1.916 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.902 1.469 -1.145 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.123 3.406 0.398 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.247 2.234 1.056 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.737 1.574 -0.551 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -9.924 0.648 1.601 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.273 2.388 1.741 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.417 1.195 2.399 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.255 -0.778 0.037 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.762 -0.250 0.823 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.560 -0.056 -0.935 1.00 0.33 H new ATOM 477 N ASP A 32 -13.502 4.695 -1.596 1.00 0.28 N ATOM 478 CA ASP A 32 -14.225 5.978 -1.767 1.00 0.35 C ATOM 479 C ASP A 32 -15.292 5.825 -2.856 1.00 0.42 C ATOM 480 O ASP A 32 -16.423 6.235 -2.690 1.00 0.54 O ATOM 481 CB ASP A 32 -13.208 7.040 -2.176 1.00 0.38 C ATOM 482 CG ASP A 32 -13.904 8.393 -2.362 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.111 8.400 -2.536 1.00 1.12 O ATOM 484 OD2 ASP A 32 -13.216 9.398 -2.327 1.00 1.14 O ATOM 0 H ASP A 32 -12.498 4.744 -1.771 1.00 0.28 H new ATOM 0 HA ASP A 32 -14.717 6.268 -0.839 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.432 7.123 -1.415 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -12.716 6.745 -3.103 1.00 0.38 H new ATOM 489 N LYS A 33 -14.941 5.242 -3.971 1.00 0.38 N ATOM 490 CA LYS A 33 -15.937 5.070 -5.067 1.00 0.46 C ATOM 491 C LYS A 33 -17.021 4.085 -4.624 1.00 0.42 C ATOM 492 O LYS A 33 -18.191 4.270 -4.895 1.00 0.46 O ATOM 493 CB LYS A 33 -15.235 4.527 -6.313 1.00 0.58 C ATOM 494 CG LYS A 33 -14.330 5.613 -6.904 1.00 0.74 C ATOM 495 CD LYS A 33 -13.756 5.143 -8.246 1.00 1.34 C ATOM 496 CE LYS A 33 -12.703 4.051 -8.023 1.00 1.16 C ATOM 497 NZ LYS A 33 -11.912 3.865 -9.273 1.00 1.78 N ATOM 0 H LYS A 33 -14.009 4.878 -4.170 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.393 6.033 -5.296 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.645 3.647 -6.057 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -15.973 4.212 -7.051 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -14.896 6.534 -7.044 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -13.519 5.839 -6.211 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -14.558 4.761 -8.878 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -13.309 5.986 -8.773 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -12.044 4.328 -7.200 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -13.187 3.115 -7.743 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -11.197 3.125 -9.124 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -12.547 3.583 -10.047 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -11.440 4.758 -9.521 1.00 1.78 H new ATOM 511 N TYR A 34 -16.640 3.040 -3.943 1.00 0.36 N ATOM 512 CA TYR A 34 -17.645 2.043 -3.479 1.00 0.37 C ATOM 513 C TYR A 34 -18.558 2.697 -2.438 1.00 0.33 C ATOM 514 O TYR A 34 -19.753 2.482 -2.424 1.00 0.55 O ATOM 515 CB TYR A 34 -16.929 0.842 -2.848 1.00 0.40 C ATOM 516 CG TYR A 34 -15.868 0.246 -3.774 1.00 0.59 C ATOM 517 CD1 TYR A 34 -15.775 0.589 -5.144 1.00 1.03 C ATOM 518 CD2 TYR A 34 -14.963 -0.681 -3.238 1.00 1.10 C ATOM 519 CE1 TYR A 34 -14.788 0.002 -5.946 1.00 1.16 C ATOM 520 CE2 TYR A 34 -13.979 -1.260 -4.046 1.00 1.25 C ATOM 521 CZ TYR A 34 -13.892 -0.919 -5.399 1.00 0.99 C ATOM 522 OH TYR A 34 -12.921 -1.493 -6.192 1.00 1.20 O ATOM 0 H TYR A 34 -15.674 2.833 -3.687 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.238 1.702 -4.327 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.460 1.151 -1.914 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -17.662 0.075 -2.598 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -16.464 1.303 -5.571 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -15.026 -0.950 -2.194 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -14.720 0.263 -6.992 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -13.285 -1.972 -3.624 1.00 1.25 H new ATOM 0 HH TYR A 34 -12.382 -2.110 -5.654 1.00 1.20 H new ATOM 532 N GLY A 35 -18.005 3.503 -1.568 1.00 0.24 N ATOM 533 CA GLY A 35 -18.842 4.180 -0.532 1.00 0.31 C ATOM 534 C GLY A 35 -18.955 3.297 0.715 1.00 0.31 C ATOM 535 O GLY A 35 -19.933 3.348 1.433 1.00 0.36 O ATOM 0 H GLY A 35 -17.009 3.722 -1.530 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.400 5.141 -0.268 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.835 4.385 -0.933 1.00 0.31 H new ATOM 539 N VAL A 36 -17.962 2.492 0.984 1.00 0.33 N ATOM 540 CA VAL A 36 -18.021 1.618 2.188 1.00 0.38 C ATOM 541 C VAL A 36 -17.889 2.479 3.446 1.00 0.42 C ATOM 542 O VAL A 36 -17.924 3.692 3.385 1.00 0.45 O ATOM 543 CB VAL A 36 -16.876 0.608 2.141 1.00 0.41 C ATOM 544 CG1 VAL A 36 -17.038 -0.299 0.916 1.00 0.71 C ATOM 545 CG2 VAL A 36 -15.542 1.353 2.057 1.00 0.66 C ATOM 0 H VAL A 36 -17.115 2.403 0.423 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.973 1.087 2.207 1.00 0.38 H new ATOM 0 HB VAL A 36 -16.894 -0.002 3.044 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -16.220 -1.018 0.885 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -17.987 -0.831 0.980 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.023 0.307 0.010 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -14.725 0.633 2.023 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -15.523 1.965 1.155 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.427 1.992 2.932 1.00 0.66 H new ATOM 555 N SER A 37 -17.742 1.864 4.588 1.00 0.55 N ATOM 556 CA SER A 37 -17.611 2.654 5.846 1.00 0.64 C ATOM 557 C SER A 37 -16.261 3.373 5.865 1.00 0.50 C ATOM 558 O SER A 37 -15.302 2.932 5.262 1.00 0.93 O ATOM 559 CB SER A 37 -17.706 1.719 7.052 1.00 0.96 C ATOM 560 OG SER A 37 -16.471 1.034 7.214 1.00 1.56 O ATOM 0 H SER A 37 -17.707 0.851 4.705 1.00 0.55 H new ATOM 0 HA SER A 37 -18.414 3.390 5.892 1.00 0.64 H new ATOM 0 HB2 SER A 37 -17.939 2.289 7.951 1.00 0.96 H new ATOM 0 HB3 SER A 37 -18.516 1.004 6.909 1.00 0.96 H new ATOM 0 HG SER A 37 -16.524 0.157 6.779 1.00 1.56 H new ATOM 566 N ASP A 38 -16.178 4.475 6.557 1.00 0.43 N ATOM 567 CA ASP A 38 -14.892 5.226 6.624 1.00 0.37 C ATOM 568 C ASP A 38 -13.879 4.438 7.457 1.00 0.54 C ATOM 569 O ASP A 38 -12.691 4.646 7.365 1.00 1.41 O ATOM 570 CB ASP A 38 -15.130 6.589 7.273 1.00 0.53 C ATOM 571 CG ASP A 38 -13.878 7.453 7.118 1.00 1.52 C ATOM 572 OD1 ASP A 38 -12.884 7.143 7.754 1.00 2.16 O ATOM 573 OD2 ASP A 38 -13.935 8.411 6.364 1.00 2.35 O ATOM 0 H ASP A 38 -16.948 4.890 7.081 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.503 5.365 5.615 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -15.984 7.081 6.808 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.370 6.464 8.329 1.00 0.53 H new ATOM 578 N TYR A 39 -14.340 3.540 8.276 1.00 0.42 N ATOM 579 CA TYR A 39 -13.399 2.750 9.118 1.00 0.33 C ATOM 580 C TYR A 39 -12.427 1.960 8.231 1.00 0.25 C ATOM 581 O TYR A 39 -11.243 1.894 8.495 1.00 0.26 O ATOM 582 CB TYR A 39 -14.203 1.776 9.985 1.00 0.44 C ATOM 583 CG TYR A 39 -13.255 0.862 10.718 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.866 -0.342 10.125 1.00 1.35 C ATOM 585 CD2 TYR A 39 -12.759 1.216 11.976 1.00 1.19 C ATOM 586 CE1 TYR A 39 -11.982 -1.194 10.787 1.00 1.51 C ATOM 587 CE2 TYR A 39 -11.873 0.362 12.643 1.00 1.30 C ATOM 588 CZ TYR A 39 -11.483 -0.844 12.047 1.00 1.02 C ATOM 589 OH TYR A 39 -10.608 -1.686 12.702 1.00 1.27 O ATOM 0 H TYR A 39 -15.327 3.317 8.401 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.826 3.429 9.750 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.818 2.327 10.696 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.881 1.192 9.363 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.250 -0.613 9.153 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -13.059 2.147 12.433 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -11.682 -2.124 10.327 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -11.491 0.633 13.616 1.00 1.30 H new ATOM 0 HH TYR A 39 -10.358 -1.292 13.564 1.00 1.27 H new ATOM 599 N TYR A 40 -12.924 1.342 7.198 1.00 0.25 N ATOM 600 CA TYR A 40 -12.044 0.530 6.307 1.00 0.23 C ATOM 601 C TYR A 40 -10.939 1.394 5.682 1.00 0.19 C ATOM 602 O TYR A 40 -9.815 0.955 5.550 1.00 0.19 O ATOM 603 CB TYR A 40 -12.889 -0.094 5.192 1.00 0.29 C ATOM 604 CG TYR A 40 -13.724 -1.223 5.758 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.100 -2.381 6.238 1.00 0.80 C ATOM 606 CD2 TYR A 40 -15.120 -1.113 5.801 1.00 0.66 C ATOM 607 CE1 TYR A 40 -13.871 -3.427 6.761 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.890 -2.159 6.325 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.265 -3.316 6.805 1.00 0.70 C ATOM 610 OH TYR A 40 -16.025 -4.346 7.320 1.00 0.93 O ATOM 0 H TYR A 40 -13.908 1.363 6.929 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.574 -0.250 6.907 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.536 0.662 4.746 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -12.242 -0.469 4.399 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.024 -2.468 6.205 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -15.603 -0.221 5.430 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -13.389 -4.320 7.131 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.966 -2.073 6.359 1.00 0.76 H new ATOM 0 HH TYR A 40 -16.974 -4.105 7.277 1.00 0.93 H new ATOM 620 N LYS A 41 -11.230 2.606 5.280 1.00 0.18 N ATOM 621 CA LYS A 41 -10.158 3.435 4.660 1.00 0.17 C ATOM 622 C LYS A 41 -9.068 3.676 5.705 1.00 0.16 C ATOM 623 O LYS A 41 -7.890 3.627 5.414 1.00 0.17 O ATOM 624 CB LYS A 41 -10.752 4.763 4.123 1.00 0.22 C ATOM 625 CG LYS A 41 -10.666 5.892 5.162 1.00 0.79 C ATOM 626 CD LYS A 41 -11.573 7.051 4.741 1.00 1.17 C ATOM 627 CE LYS A 41 -11.244 7.478 3.308 1.00 1.68 C ATOM 628 NZ LYS A 41 -11.887 6.536 2.348 1.00 2.14 N ATOM 0 H LYS A 41 -12.146 3.049 5.353 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.717 2.917 3.808 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -10.219 5.060 3.220 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.794 4.607 3.842 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.965 5.521 6.142 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.636 6.238 5.253 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -12.618 6.749 4.809 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.440 7.893 5.420 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -11.598 8.493 3.130 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.164 7.486 3.158 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -11.157 5.949 1.896 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.556 5.924 2.857 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -12.397 7.076 1.620 1.00 2.14 H new ATOM 642 N ASN A 42 -9.458 3.912 6.925 1.00 0.19 N ATOM 643 CA ASN A 42 -8.455 4.131 7.993 1.00 0.21 C ATOM 644 C ASN A 42 -7.611 2.865 8.137 1.00 0.18 C ATOM 645 O ASN A 42 -6.418 2.920 8.358 1.00 0.19 O ATOM 646 CB ASN A 42 -9.159 4.445 9.315 1.00 0.25 C ATOM 647 CG ASN A 42 -9.801 5.832 9.232 1.00 0.32 C ATOM 648 OD1 ASN A 42 -9.426 6.639 8.406 1.00 1.12 O ATOM 649 ND2 ASN A 42 -10.759 6.145 10.061 1.00 1.16 N ATOM 0 H ASN A 42 -10.431 3.962 7.226 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.815 4.974 7.734 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.919 3.692 9.523 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.444 4.412 10.137 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -11.192 7.067 10.015 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -11.074 5.467 10.755 1.00 1.16 H new ATOM 656 N LEU A 43 -8.228 1.724 8.011 1.00 0.16 N ATOM 657 CA LEU A 43 -7.473 0.447 8.135 1.00 0.16 C ATOM 658 C LEU A 43 -6.383 0.401 7.062 1.00 0.14 C ATOM 659 O LEU A 43 -5.280 -0.045 7.307 1.00 0.17 O ATOM 660 CB LEU A 43 -8.434 -0.736 7.954 1.00 0.17 C ATOM 661 CG LEU A 43 -7.674 -2.066 8.078 1.00 0.20 C ATOM 662 CD1 LEU A 43 -7.015 -2.179 9.463 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.660 -3.222 7.881 1.00 0.63 C ATOM 0 H LEU A 43 -9.226 1.621 7.827 1.00 0.16 H new ATOM 0 HA LEU A 43 -7.013 0.385 9.121 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.224 -0.690 8.704 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.917 -0.675 6.979 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.894 -2.107 7.318 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.481 -3.126 9.535 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.314 -1.356 9.601 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.782 -2.135 10.236 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.130 -4.171 7.967 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.438 -3.170 8.643 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.114 -3.148 6.893 1.00 0.63 H new ATOM 675 N ILE A 44 -6.679 0.855 5.875 1.00 0.13 N ATOM 676 CA ILE A 44 -5.652 0.827 4.796 1.00 0.13 C ATOM 677 C ILE A 44 -4.457 1.665 5.253 1.00 0.14 C ATOM 678 O ILE A 44 -3.314 1.312 5.039 1.00 0.15 O ATOM 679 CB ILE A 44 -6.227 1.452 3.518 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.492 0.706 3.064 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.175 1.390 2.410 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.244 -0.802 3.008 1.00 0.38 C ATOM 0 H ILE A 44 -7.584 1.242 5.607 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.353 -0.202 4.595 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.493 2.488 3.726 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.311 0.919 3.751 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.798 1.065 2.082 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.579 1.833 1.500 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.288 1.942 2.719 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -4.908 0.351 2.220 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.153 -1.308 2.684 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.440 -1.013 2.302 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -6.961 -1.161 3.998 1.00 0.38 H new ATOM 694 N ASN A 45 -4.721 2.772 5.886 1.00 0.15 N ATOM 695 CA ASN A 45 -3.620 3.648 6.371 1.00 0.19 C ATOM 696 C ASN A 45 -2.650 2.836 7.236 1.00 0.20 C ATOM 697 O ASN A 45 -1.474 3.133 7.310 1.00 0.28 O ATOM 698 CB ASN A 45 -4.216 4.780 7.209 1.00 0.22 C ATOM 699 CG ASN A 45 -3.134 5.818 7.510 1.00 0.65 C ATOM 700 OD1 ASN A 45 -2.083 5.812 6.900 1.00 1.46 O ATOM 701 ND2 ASN A 45 -3.348 6.713 8.435 1.00 0.94 N ATOM 0 H ASN A 45 -5.661 3.111 6.090 1.00 0.15 H new ATOM 0 HA ASN A 45 -3.081 4.059 5.517 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -5.043 5.246 6.673 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -4.622 4.383 8.139 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -2.633 7.409 8.647 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -4.231 6.717 8.946 1.00 0.94 H new ATOM 708 N ASN A 46 -3.136 1.823 7.908 1.00 0.17 N ATOM 709 CA ASN A 46 -2.245 1.004 8.787 1.00 0.22 C ATOM 710 C ASN A 46 -1.646 -0.171 8.007 1.00 0.24 C ATOM 711 O ASN A 46 -1.064 -1.069 8.582 1.00 0.27 O ATOM 712 CB ASN A 46 -3.057 0.461 9.964 1.00 0.24 C ATOM 713 CG ASN A 46 -2.113 -0.216 10.959 1.00 0.41 C ATOM 714 OD1 ASN A 46 -1.865 -1.402 10.868 1.00 1.10 O ATOM 715 ND2 ASN A 46 -1.571 0.492 11.912 1.00 1.22 N ATOM 0 H ASN A 46 -4.112 1.527 7.886 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.434 1.637 9.148 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.598 1.271 10.452 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -3.802 -0.251 9.609 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -0.940 0.050 12.580 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -1.779 1.488 11.989 1.00 1.22 H new ATOM 722 N ALA A 47 -1.777 -0.183 6.709 1.00 0.24 N ATOM 723 CA ALA A 47 -1.205 -1.317 5.921 1.00 0.30 C ATOM 724 C ALA A 47 0.299 -1.420 6.196 1.00 0.51 C ATOM 725 O ALA A 47 1.024 -0.450 6.102 1.00 1.49 O ATOM 726 CB ALA A 47 -1.435 -1.067 4.430 1.00 0.21 C ATOM 0 H ALA A 47 -2.251 0.536 6.162 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.693 -2.247 6.213 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.018 -1.893 3.854 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.505 -0.991 4.235 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -0.946 -0.138 4.137 1.00 0.21 H new ATOM 732 N LYS A 48 0.774 -2.591 6.543 1.00 0.60 N ATOM 733 CA LYS A 48 2.233 -2.764 6.836 1.00 0.53 C ATOM 734 C LYS A 48 2.974 -3.278 5.596 1.00 0.42 C ATOM 735 O LYS A 48 4.162 -3.067 5.447 1.00 0.51 O ATOM 736 CB LYS A 48 2.399 -3.767 7.980 1.00 0.68 C ATOM 737 CG LYS A 48 1.745 -5.098 7.600 1.00 1.13 C ATOM 738 CD LYS A 48 1.906 -6.090 8.752 1.00 1.72 C ATOM 739 CE LYS A 48 1.377 -7.461 8.327 1.00 2.29 C ATOM 740 NZ LYS A 48 2.280 -8.042 7.293 1.00 2.97 N ATOM 0 H LYS A 48 0.213 -3.438 6.637 1.00 0.60 H new ATOM 0 HA LYS A 48 2.654 -1.799 7.119 1.00 0.53 H new ATOM 0 HB2 LYS A 48 3.457 -3.919 8.193 1.00 0.68 H new ATOM 0 HB3 LYS A 48 1.944 -3.374 8.889 1.00 0.68 H new ATOM 0 HG2 LYS A 48 0.688 -4.947 7.381 1.00 1.13 H new ATOM 0 HG3 LYS A 48 2.204 -5.496 6.695 1.00 1.13 H new ATOM 0 HD2 LYS A 48 2.956 -6.166 9.036 1.00 1.72 H new ATOM 0 HD3 LYS A 48 1.364 -5.736 9.629 1.00 1.72 H new ATOM 0 HE2 LYS A 48 1.320 -8.124 9.190 1.00 2.29 H new ATOM 0 HE3 LYS A 48 0.366 -7.366 7.931 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 2.150 -9.073 7.259 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 2.052 -7.634 6.364 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 3.268 -7.825 7.534 1.00 2.97 H new ATOM 754 N THR A 49 2.289 -3.960 4.708 1.00 0.35 N ATOM 755 CA THR A 49 2.957 -4.498 3.477 1.00 0.42 C ATOM 756 C THR A 49 2.068 -4.240 2.258 1.00 0.62 C ATOM 757 O THR A 49 0.860 -4.175 2.361 1.00 1.59 O ATOM 758 CB THR A 49 3.192 -6.004 3.642 1.00 0.45 C ATOM 759 OG1 THR A 49 2.004 -6.619 4.120 1.00 0.57 O ATOM 760 CG2 THR A 49 4.332 -6.242 4.637 1.00 0.48 C ATOM 0 H THR A 49 1.293 -4.168 4.782 1.00 0.35 H new ATOM 0 HA THR A 49 3.915 -3.998 3.332 1.00 0.42 H new ATOM 0 HB THR A 49 3.461 -6.436 2.678 1.00 0.45 H new ATOM 0 HG1 THR A 49 2.153 -7.582 4.224 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.497 -7.313 4.752 1.00 0.48 H new ATOM 0 HG22 THR A 49 5.243 -5.773 4.266 1.00 0.48 H new ATOM 0 HG23 THR A 49 4.069 -5.810 5.602 1.00 0.48 H new ATOM 768 N VAL A 50 2.663 -4.078 1.105 1.00 0.44 N ATOM 769 CA VAL A 50 1.861 -3.804 -0.124 1.00 0.33 C ATOM 770 C VAL A 50 1.064 -5.046 -0.525 1.00 0.37 C ATOM 771 O VAL A 50 -0.031 -4.950 -1.041 1.00 0.40 O ATOM 772 CB VAL A 50 2.796 -3.415 -1.272 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.596 -2.172 -0.882 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.754 -4.571 -1.565 1.00 0.44 C ATOM 0 H VAL A 50 3.672 -4.124 0.961 1.00 0.44 H new ATOM 0 HA VAL A 50 1.170 -2.987 0.084 1.00 0.33 H new ATOM 0 HB VAL A 50 2.206 -3.200 -2.163 1.00 0.42 H new ATOM 0 HG11 VAL A 50 4.261 -1.896 -1.700 1.00 0.47 H new ATOM 0 HG12 VAL A 50 2.912 -1.349 -0.677 1.00 0.47 H new ATOM 0 HG13 VAL A 50 4.186 -2.384 0.010 1.00 0.47 H new ATOM 0 HG21 VAL A 50 4.420 -4.294 -2.382 1.00 0.44 H new ATOM 0 HG22 VAL A 50 4.344 -4.789 -0.675 1.00 0.44 H new ATOM 0 HG23 VAL A 50 3.182 -5.455 -1.847 1.00 0.44 H new ATOM 784 N GLU A 51 1.602 -6.211 -0.302 1.00 0.43 N ATOM 785 CA GLU A 51 0.864 -7.446 -0.684 1.00 0.53 C ATOM 786 C GLU A 51 -0.464 -7.490 0.069 1.00 0.49 C ATOM 787 O GLU A 51 -1.484 -7.867 -0.470 1.00 0.62 O ATOM 788 CB GLU A 51 1.703 -8.677 -0.337 1.00 0.66 C ATOM 789 CG GLU A 51 2.905 -8.745 -1.281 1.00 1.57 C ATOM 790 CD GLU A 51 3.753 -9.973 -0.947 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.492 -10.588 0.074 1.00 2.64 O ATOM 792 OE2 GLU A 51 4.646 -10.280 -1.719 1.00 2.14 O ATOM 0 H GLU A 51 2.516 -6.362 0.126 1.00 0.43 H new ATOM 0 HA GLU A 51 0.672 -7.442 -1.757 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.040 -8.623 0.698 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.101 -9.581 -0.429 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.565 -8.796 -2.315 1.00 1.57 H new ATOM 0 HG3 GLU A 51 3.505 -7.840 -1.187 1.00 1.57 H new ATOM 799 N GLY A 52 -0.457 -7.108 1.310 1.00 0.40 N ATOM 800 CA GLY A 52 -1.719 -7.125 2.098 1.00 0.41 C ATOM 801 C GLY A 52 -2.676 -6.037 1.594 1.00 0.31 C ATOM 802 O GLY A 52 -3.876 -6.142 1.752 1.00 0.35 O ATOM 0 H GLY A 52 0.367 -6.784 1.816 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.194 -8.103 2.016 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.499 -6.965 3.153 1.00 0.41 H new ATOM 806 N VAL A 53 -2.168 -4.983 1.009 1.00 0.22 N ATOM 807 CA VAL A 53 -3.080 -3.898 0.530 1.00 0.15 C ATOM 808 C VAL A 53 -4.061 -4.452 -0.506 1.00 0.14 C ATOM 809 O VAL A 53 -5.250 -4.248 -0.404 1.00 0.17 O ATOM 810 CB VAL A 53 -2.257 -2.767 -0.104 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.193 -1.742 -0.762 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.433 -2.074 0.980 1.00 0.14 C ATOM 0 H VAL A 53 -1.174 -4.826 0.843 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.638 -3.510 1.382 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.595 -3.187 -0.862 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.601 -0.943 -1.209 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.784 -2.233 -1.536 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -3.859 -1.322 -0.009 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -0.847 -1.270 0.534 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.101 -1.660 1.736 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.762 -2.797 1.445 1.00 0.14 H new ATOM 822 N LYS A 54 -3.580 -5.140 -1.506 1.00 0.18 N ATOM 823 CA LYS A 54 -4.507 -5.680 -2.543 1.00 0.21 C ATOM 824 C LYS A 54 -5.299 -6.877 -2.006 1.00 0.20 C ATOM 825 O LYS A 54 -6.460 -7.046 -2.319 1.00 0.21 O ATOM 826 CB LYS A 54 -3.715 -6.092 -3.790 1.00 0.26 C ATOM 827 CG LYS A 54 -2.757 -7.247 -3.473 1.00 0.30 C ATOM 828 CD LYS A 54 -1.979 -7.598 -4.747 1.00 0.78 C ATOM 829 CE LYS A 54 -1.038 -8.786 -4.496 1.00 1.14 C ATOM 830 NZ LYS A 54 0.249 -8.293 -3.931 1.00 1.73 N ATOM 0 H LYS A 54 -2.592 -5.351 -1.650 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.215 -4.895 -2.808 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -4.403 -6.392 -4.580 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -3.150 -5.239 -4.166 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -2.070 -6.961 -2.676 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -3.314 -8.114 -3.118 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -2.675 -7.842 -5.549 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -1.402 -6.734 -5.077 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -1.503 -9.492 -3.807 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -0.856 -9.322 -5.427 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 1.013 -8.450 -4.619 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 0.171 -7.276 -3.726 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 0.462 -8.808 -3.053 1.00 1.73 H new ATOM 844 N ALA A 55 -4.688 -7.716 -1.217 1.00 0.22 N ATOM 845 CA ALA A 55 -5.424 -8.905 -0.691 1.00 0.23 C ATOM 846 C ALA A 55 -6.480 -8.466 0.324 1.00 0.20 C ATOM 847 O ALA A 55 -7.480 -9.128 0.519 1.00 0.19 O ATOM 848 CB ALA A 55 -4.437 -9.859 -0.011 1.00 0.30 C ATOM 0 H ALA A 55 -3.718 -7.633 -0.914 1.00 0.22 H new ATOM 0 HA ALA A 55 -5.915 -9.411 -1.522 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -4.975 -10.726 0.373 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.690 -10.186 -0.734 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -3.943 -9.345 0.813 1.00 0.30 H new ATOM 854 N LEU A 56 -6.263 -7.362 0.973 1.00 0.20 N ATOM 855 CA LEU A 56 -7.244 -6.878 1.982 1.00 0.21 C ATOM 856 C LEU A 56 -8.539 -6.463 1.284 1.00 0.18 C ATOM 857 O LEU A 56 -9.624 -6.751 1.747 1.00 0.19 O ATOM 858 CB LEU A 56 -6.635 -5.685 2.724 1.00 0.26 C ATOM 859 CG LEU A 56 -7.618 -5.133 3.767 1.00 0.30 C ATOM 860 CD1 LEU A 56 -7.971 -6.221 4.795 1.00 0.34 C ATOM 861 CD2 LEU A 56 -6.961 -3.942 4.481 1.00 0.46 C ATOM 0 H LEU A 56 -5.443 -6.768 0.849 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.473 -7.672 2.693 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.710 -5.989 3.214 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.375 -4.902 2.012 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.534 -4.814 3.270 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.668 -5.816 5.528 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.431 -7.068 4.285 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.064 -6.552 5.301 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.648 -3.540 5.225 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.046 -4.272 4.973 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.722 -3.168 3.752 1.00 0.46 H new ATOM 873 N ILE A 57 -8.436 -5.807 0.165 1.00 0.16 N ATOM 874 CA ILE A 57 -9.665 -5.395 -0.564 1.00 0.17 C ATOM 875 C ILE A 57 -10.414 -6.657 -0.975 1.00 0.17 C ATOM 876 O ILE A 57 -11.628 -6.705 -0.967 1.00 0.20 O ATOM 877 CB ILE A 57 -9.290 -4.608 -1.824 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.346 -3.454 -1.466 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.553 -4.039 -2.472 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.928 -2.625 -0.314 1.00 0.21 C ATOM 0 H ILE A 57 -7.556 -5.539 -0.276 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.282 -4.765 0.077 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.789 -5.281 -2.520 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.370 -3.849 -1.182 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -8.191 -2.818 -2.338 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -10.282 -3.480 -3.368 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -11.223 -4.855 -2.742 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -11.056 -3.375 -1.768 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.246 -1.810 -0.072 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.893 -2.215 -0.612 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.059 -3.261 0.562 1.00 0.21 H new ATOM 892 N ASP A 58 -9.692 -7.677 -1.347 1.00 0.16 N ATOM 893 CA ASP A 58 -10.360 -8.937 -1.777 1.00 0.19 C ATOM 894 C ASP A 58 -11.209 -9.478 -0.626 1.00 0.19 C ATOM 895 O ASP A 58 -12.308 -9.956 -0.825 1.00 0.22 O ATOM 896 CB ASP A 58 -9.298 -9.971 -2.163 1.00 0.21 C ATOM 897 CG ASP A 58 -9.980 -11.261 -2.625 1.00 0.50 C ATOM 898 OD1 ASP A 58 -11.174 -11.390 -2.406 1.00 1.17 O ATOM 899 OD2 ASP A 58 -9.297 -12.097 -3.192 1.00 1.11 O ATOM 0 H ASP A 58 -8.672 -7.693 -1.372 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.999 -8.738 -2.637 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.665 -9.577 -2.959 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -8.649 -10.176 -1.311 1.00 0.21 H new ATOM 904 N GLU A 59 -10.713 -9.399 0.577 1.00 0.18 N ATOM 905 CA GLU A 59 -11.499 -9.896 1.735 1.00 0.21 C ATOM 906 C GLU A 59 -12.681 -8.959 1.961 1.00 0.24 C ATOM 907 O GLU A 59 -13.779 -9.381 2.267 1.00 0.30 O ATOM 908 CB GLU A 59 -10.614 -9.920 2.986 1.00 0.23 C ATOM 909 CG GLU A 59 -9.565 -11.026 2.850 1.00 0.25 C ATOM 910 CD GLU A 59 -10.246 -12.394 2.930 1.00 0.38 C ATOM 911 OE1 GLU A 59 -11.320 -12.466 3.504 1.00 0.98 O ATOM 912 OE2 GLU A 59 -9.682 -13.346 2.415 1.00 1.04 O ATOM 0 H GLU A 59 -9.798 -9.012 0.806 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.858 -10.906 1.535 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.125 -8.955 3.117 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -11.224 -10.091 3.873 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.038 -10.926 1.901 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -8.820 -10.933 3.640 1.00 0.25 H new ATOM 919 N ILE A 60 -12.457 -7.681 1.819 1.00 0.23 N ATOM 920 CA ILE A 60 -13.553 -6.699 2.033 1.00 0.27 C ATOM 921 C ILE A 60 -14.623 -6.841 0.944 1.00 0.28 C ATOM 922 O ILE A 60 -15.805 -6.848 1.223 1.00 0.33 O ATOM 923 CB ILE A 60 -12.975 -5.285 2.001 1.00 0.28 C ATOM 924 CG1 ILE A 60 -11.991 -5.114 3.165 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.109 -4.268 2.141 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.216 -3.802 3.003 1.00 0.27 C ATOM 0 H ILE A 60 -11.557 -7.275 1.563 1.00 0.23 H new ATOM 0 HA ILE A 60 -14.015 -6.890 3.002 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.457 -5.123 1.056 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.531 -5.113 4.112 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.298 -5.955 3.194 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.698 -3.259 2.118 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.812 -4.392 1.318 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.626 -4.428 3.087 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.519 -3.686 3.833 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.663 -3.820 2.064 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.914 -2.965 2.997 1.00 0.27 H new ATOM 938 N LEU A 61 -14.225 -6.952 -0.296 1.00 0.25 N ATOM 939 CA LEU A 61 -15.231 -7.090 -1.392 1.00 0.30 C ATOM 940 C LEU A 61 -15.909 -8.459 -1.312 1.00 0.33 C ATOM 941 O LEU A 61 -17.082 -8.595 -1.591 1.00 0.46 O ATOM 942 CB LEU A 61 -14.546 -6.930 -2.755 1.00 0.29 C ATOM 943 CG LEU A 61 -14.105 -5.474 -2.965 1.00 0.32 C ATOM 944 CD1 LEU A 61 -13.229 -5.397 -4.221 1.00 1.15 C ATOM 945 CD2 LEU A 61 -15.334 -4.554 -3.138 1.00 1.27 C ATOM 0 H LEU A 61 -13.251 -6.953 -0.597 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.985 -6.312 -1.277 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.681 -7.591 -2.814 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -15.230 -7.228 -3.550 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.543 -5.142 -2.092 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.910 -4.367 -4.380 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.353 -6.032 -4.093 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.801 -5.737 -5.085 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -15.001 -3.527 -3.286 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.911 -4.877 -4.005 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.958 -4.609 -2.246 1.00 1.27 H new ATOM 957 N ALA A 62 -15.185 -9.474 -0.935 1.00 0.28 N ATOM 958 CA ALA A 62 -15.801 -10.828 -0.842 1.00 0.32 C ATOM 959 C ALA A 62 -16.707 -10.894 0.390 1.00 0.37 C ATOM 960 O ALA A 62 -17.482 -11.814 0.555 1.00 0.48 O ATOM 961 CB ALA A 62 -14.698 -11.881 -0.717 1.00 0.31 C ATOM 0 H ALA A 62 -14.197 -9.427 -0.688 1.00 0.28 H new ATOM 0 HA ALA A 62 -16.391 -11.021 -1.738 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -15.147 -12.872 -0.649 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -14.051 -11.835 -1.593 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.110 -11.687 0.180 1.00 0.31 H new