USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=9 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= -0.1 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -3.38! C(o=-3.4!,f=-5.3!) USER MOD Single : A 33 LYS NZ :NH3+ -115:sc= -1.73 (180deg=-4.25!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -79:sc= 0.0339! 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= -0.109 X(o=-0.11,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.539 K(o=-0.54,f=-2.3!) USER MOD Single : A 46 ASN : amide:sc= -0.535 K(o=-0.53,f=-2.7!) USER MOD Single : A 48 LYS NZ :NH3+ 141:sc= -0.231 (180deg=-1.43!) USER MOD Single : A 49 THR OG1 : rot -54:sc= 0.036! USER MOD Single : A 54 LYS NZ :NH3+ 156:sc= -0.138 (180deg=-0.994) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 6.315 3.838 -3.687 1.00 0.49 N ATOM 274 CA SER A 19 5.354 2.890 -4.325 1.00 0.33 C ATOM 275 C SER A 19 4.322 2.416 -3.298 1.00 0.29 C ATOM 276 O SER A 19 3.153 2.280 -3.598 1.00 0.28 O ATOM 277 CB SER A 19 6.125 1.683 -4.866 1.00 0.41 C ATOM 278 OG SER A 19 6.610 0.909 -3.776 1.00 0.80 O ATOM 0 HA SER A 19 4.836 3.396 -5.140 1.00 0.33 H new ATOM 0 HB2 SER A 19 5.477 1.076 -5.498 1.00 0.41 H new ATOM 0 HB3 SER A 19 6.955 2.016 -5.488 1.00 0.41 H new ATOM 0 HG SER A 19 7.103 0.134 -4.119 1.00 0.80 H new ATOM 284 N LEU A 20 4.745 2.159 -2.093 1.00 0.31 N ATOM 285 CA LEU A 20 3.789 1.688 -1.050 1.00 0.32 C ATOM 286 C LEU A 20 2.698 2.742 -0.838 1.00 0.25 C ATOM 287 O LEU A 20 1.538 2.423 -0.664 1.00 0.23 O ATOM 288 CB LEU A 20 4.553 1.466 0.262 1.00 0.41 C ATOM 289 CG LEU A 20 3.602 0.978 1.367 1.00 0.45 C ATOM 290 CD1 LEU A 20 2.971 -0.368 0.971 1.00 0.99 C ATOM 291 CD2 LEU A 20 4.395 0.816 2.669 1.00 1.09 C ATOM 0 H LEU A 20 5.712 2.254 -1.783 1.00 0.31 H new ATOM 0 HA LEU A 20 3.325 0.755 -1.369 1.00 0.32 H new ATOM 0 HB2 LEU A 20 5.346 0.734 0.108 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.032 2.395 0.571 1.00 0.41 H new ATOM 0 HG LEU A 20 2.804 1.707 1.507 1.00 0.45 H new ATOM 0 HD11 LEU A 20 2.300 -0.702 1.762 1.00 0.99 H new ATOM 0 HD12 LEU A 20 2.409 -0.248 0.045 1.00 0.99 H new ATOM 0 HD13 LEU A 20 3.757 -1.109 0.825 1.00 0.99 H new ATOM 0 HD21 LEU A 20 3.729 0.470 3.460 1.00 1.09 H new ATOM 0 HD22 LEU A 20 5.192 0.088 2.521 1.00 1.09 H new ATOM 0 HD23 LEU A 20 4.828 1.775 2.953 1.00 1.09 H new ATOM 303 N ALA A 21 3.061 3.995 -0.837 1.00 0.24 N ATOM 304 CA ALA A 21 2.051 5.064 -0.620 1.00 0.22 C ATOM 305 C ALA A 21 0.976 5.008 -1.708 1.00 0.18 C ATOM 306 O ALA A 21 -0.200 5.144 -1.434 1.00 0.19 O ATOM 307 CB ALA A 21 2.742 6.428 -0.655 1.00 0.27 C ATOM 0 H ALA A 21 4.016 4.324 -0.978 1.00 0.24 H new ATOM 0 HA ALA A 21 1.578 4.914 0.350 1.00 0.22 H new ATOM 0 HB1 ALA A 21 2.004 7.214 -0.496 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.496 6.474 0.131 1.00 0.27 H new ATOM 0 HB3 ALA A 21 3.219 6.569 -1.625 1.00 0.27 H new ATOM 313 N GLU A 22 1.360 4.820 -2.941 1.00 0.18 N ATOM 314 CA GLU A 22 0.341 4.769 -4.031 1.00 0.19 C ATOM 315 C GLU A 22 -0.599 3.599 -3.781 1.00 0.18 C ATOM 316 O GLU A 22 -1.791 3.682 -3.999 1.00 0.21 O ATOM 317 CB GLU A 22 1.024 4.557 -5.390 1.00 0.24 C ATOM 318 CG GLU A 22 2.337 5.321 -5.437 1.00 0.50 C ATOM 319 CD GLU A 22 2.112 6.779 -5.027 1.00 0.68 C ATOM 320 OE1 GLU A 22 1.321 7.442 -5.680 1.00 1.15 O ATOM 321 OE2 GLU A 22 2.735 7.208 -4.070 1.00 1.27 O ATOM 0 H GLU A 22 2.328 4.700 -3.241 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.208 5.710 -4.041 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.206 3.495 -5.553 1.00 0.24 H new ATOM 0 HB3 GLU A 22 0.368 4.895 -6.192 1.00 0.24 H new ATOM 0 HG2 GLU A 22 3.062 4.855 -4.770 1.00 0.50 H new ATOM 0 HG3 GLU A 22 2.756 5.278 -6.442 1.00 0.50 H new ATOM 328 N ALA A 23 -0.062 2.498 -3.347 1.00 0.18 N ATOM 329 CA ALA A 23 -0.917 1.315 -3.116 1.00 0.19 C ATOM 330 C ALA A 23 -1.981 1.657 -2.075 1.00 0.15 C ATOM 331 O ALA A 23 -3.154 1.402 -2.264 1.00 0.16 O ATOM 332 CB ALA A 23 -0.061 0.152 -2.612 1.00 0.23 C ATOM 0 H ALA A 23 0.929 2.369 -3.144 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.399 1.027 -4.050 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.694 -0.719 -2.442 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.698 -0.090 -3.356 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.424 0.435 -1.678 1.00 0.23 H new ATOM 338 N LYS A 24 -1.583 2.237 -0.978 1.00 0.15 N ATOM 339 CA LYS A 24 -2.574 2.600 0.068 1.00 0.18 C ATOM 340 C LYS A 24 -3.503 3.678 -0.486 1.00 0.19 C ATOM 341 O LYS A 24 -4.696 3.668 -0.253 1.00 0.26 O ATOM 342 CB LYS A 24 -1.838 3.146 1.291 1.00 0.22 C ATOM 343 CG LYS A 24 -1.010 2.031 1.932 1.00 0.21 C ATOM 344 CD LYS A 24 -0.274 2.582 3.158 1.00 0.27 C ATOM 345 CE LYS A 24 0.560 1.471 3.807 1.00 0.53 C ATOM 346 NZ LYS A 24 1.616 2.079 4.663 1.00 1.23 N ATOM 0 H LYS A 24 -0.615 2.475 -0.762 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.153 1.722 0.354 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.190 3.972 0.999 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -2.553 3.542 2.012 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -1.658 1.205 2.224 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.294 1.635 1.212 1.00 0.21 H new ATOM 0 HD2 LYS A 24 0.372 3.409 2.864 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.992 2.978 3.877 1.00 0.27 H new ATOM 0 HE2 LYS A 24 -0.080 0.823 4.406 1.00 0.53 H new ATOM 0 HE3 LYS A 24 1.015 0.847 3.038 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 2.182 1.326 5.104 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 2.233 2.679 4.079 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 1.172 2.657 5.405 1.00 1.23 H new ATOM 360 N VAL A 25 -2.961 4.610 -1.221 1.00 0.19 N ATOM 361 CA VAL A 25 -3.807 5.694 -1.791 1.00 0.23 C ATOM 362 C VAL A 25 -4.712 5.121 -2.886 1.00 0.24 C ATOM 363 O VAL A 25 -5.900 5.360 -2.902 1.00 0.27 O ATOM 364 CB VAL A 25 -2.907 6.785 -2.380 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.752 7.790 -3.169 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.177 7.511 -1.248 1.00 0.29 C ATOM 0 H VAL A 25 -1.969 4.667 -1.451 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.428 6.123 -1.004 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.180 6.325 -3.049 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.105 8.562 -3.585 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.268 7.275 -3.979 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.485 8.249 -2.506 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.537 8.287 -1.667 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.906 7.965 -0.577 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.567 6.798 -0.692 1.00 0.29 H new ATOM 376 N LEU A 26 -4.160 4.375 -3.807 1.00 0.22 N ATOM 377 CA LEU A 26 -5.000 3.806 -4.903 1.00 0.25 C ATOM 378 C LEU A 26 -6.088 2.903 -4.312 1.00 0.23 C ATOM 379 O LEU A 26 -7.218 2.908 -4.757 1.00 0.28 O ATOM 380 CB LEU A 26 -4.119 2.987 -5.856 1.00 0.26 C ATOM 381 CG LEU A 26 -3.193 3.916 -6.660 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.162 3.066 -7.410 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.003 4.751 -7.672 1.00 0.78 C ATOM 0 H LEU A 26 -3.169 4.136 -3.848 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.469 4.623 -5.452 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.524 2.272 -5.288 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.746 2.410 -6.536 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.692 4.597 -5.972 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.501 3.717 -7.983 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.574 2.491 -6.694 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.676 2.384 -8.087 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.329 5.401 -8.230 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.519 4.085 -8.363 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.735 5.359 -7.139 1.00 0.78 H new ATOM 395 N ALA A 27 -5.761 2.134 -3.311 1.00 0.18 N ATOM 396 CA ALA A 27 -6.783 1.239 -2.695 1.00 0.18 C ATOM 397 C ALA A 27 -7.830 2.088 -1.972 1.00 0.16 C ATOM 398 O ALA A 27 -9.010 1.798 -1.998 1.00 0.19 O ATOM 399 CB ALA A 27 -6.102 0.303 -1.694 1.00 0.20 C ATOM 0 H ALA A 27 -4.832 2.086 -2.893 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.268 0.648 -3.472 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.848 -0.352 -1.243 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.354 -0.300 -2.210 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.618 0.893 -0.915 1.00 0.20 H new ATOM 405 N ASN A 28 -7.400 3.131 -1.319 1.00 0.15 N ATOM 406 CA ASN A 28 -8.351 4.008 -0.577 1.00 0.14 C ATOM 407 C ASN A 28 -9.386 4.599 -1.546 1.00 0.15 C ATOM 408 O ASN A 28 -10.553 4.708 -1.230 1.00 0.18 O ATOM 409 CB ASN A 28 -7.563 5.136 0.094 1.00 0.15 C ATOM 410 CG ASN A 28 -8.512 6.040 0.879 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.660 6.202 0.516 1.00 0.22 O ATOM 412 ND2 ASN A 28 -8.076 6.636 1.956 1.00 0.22 N ATOM 0 H ASN A 28 -6.422 3.417 -1.267 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.875 3.424 0.179 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.810 4.718 0.762 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -7.032 5.718 -0.659 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.700 7.238 2.493 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -7.112 6.499 2.260 1.00 0.22 H new ATOM 419 N ARG A 29 -8.965 4.987 -2.721 1.00 0.18 N ATOM 420 CA ARG A 29 -9.921 5.576 -3.709 1.00 0.22 C ATOM 421 C ARG A 29 -11.021 4.561 -4.038 1.00 0.19 C ATOM 422 O ARG A 29 -12.172 4.914 -4.202 1.00 0.21 O ATOM 423 CB ARG A 29 -9.174 5.944 -4.997 1.00 0.31 C ATOM 424 CG ARG A 29 -8.095 7.006 -4.719 1.00 1.18 C ATOM 425 CD ARG A 29 -8.723 8.383 -4.461 1.00 1.46 C ATOM 426 NE ARG A 29 -9.697 8.705 -5.541 1.00 2.22 N ATOM 427 CZ ARG A 29 -10.548 9.679 -5.380 1.00 2.79 C ATOM 428 NH1 ARG A 29 -10.541 10.373 -4.275 1.00 2.95 N ATOM 429 NH2 ARG A 29 -11.405 9.961 -6.322 1.00 3.73 N ATOM 0 H ARG A 29 -7.999 4.922 -3.041 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.369 6.471 -3.277 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.712 5.053 -5.422 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.880 6.321 -5.737 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.501 6.707 -3.855 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.414 7.067 -5.568 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -9.225 8.388 -3.493 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -7.945 9.146 -4.421 1.00 1.46 H new ATOM 0 HE ARG A 29 -9.698 8.164 -6.406 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -9.870 10.153 -3.539 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -11.206 11.136 -4.147 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -11.410 9.419 -7.186 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -12.070 10.724 -6.195 1.00 3.73 H new ATOM 443 N GLU A 30 -10.680 3.307 -4.146 1.00 0.21 N ATOM 444 CA GLU A 30 -11.714 2.283 -4.475 1.00 0.28 C ATOM 445 C GLU A 30 -12.797 2.277 -3.399 1.00 0.27 C ATOM 446 O GLU A 30 -13.972 2.158 -3.684 1.00 0.33 O ATOM 447 CB GLU A 30 -11.059 0.902 -4.554 1.00 0.37 C ATOM 448 CG GLU A 30 -10.226 0.809 -5.830 1.00 0.60 C ATOM 449 CD GLU A 30 -9.570 -0.569 -5.912 1.00 0.64 C ATOM 450 OE1 GLU A 30 -9.626 -1.291 -4.930 1.00 1.33 O ATOM 451 OE2 GLU A 30 -9.020 -0.881 -6.956 1.00 1.39 O ATOM 0 H GLU A 30 -9.734 2.947 -4.021 1.00 0.21 H new ATOM 0 HA GLU A 30 -12.167 2.525 -5.436 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -10.427 0.736 -3.681 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -11.823 0.124 -4.547 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -10.858 0.975 -6.702 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -9.463 1.588 -5.836 1.00 0.60 H new ATOM 458 N LEU A 31 -12.417 2.408 -2.166 1.00 0.23 N ATOM 459 CA LEU A 31 -13.427 2.421 -1.073 1.00 0.28 C ATOM 460 C LEU A 31 -14.288 3.675 -1.228 1.00 0.32 C ATOM 461 O LEU A 31 -15.485 3.663 -1.017 1.00 0.43 O ATOM 462 CB LEU A 31 -12.708 2.476 0.276 1.00 0.26 C ATOM 463 CG LEU A 31 -11.578 1.452 0.287 1.00 0.25 C ATOM 464 CD1 LEU A 31 -10.905 1.450 1.662 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.138 0.056 -0.016 1.00 0.33 C ATOM 0 H LEU A 31 -11.448 2.507 -1.863 1.00 0.23 H new ATOM 0 HA LEU A 31 -14.046 1.525 -1.122 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.310 3.476 0.448 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.410 2.269 1.084 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.845 1.716 -0.476 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.097 0.718 1.671 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.500 2.440 1.870 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.638 1.190 2.426 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.326 -0.671 -0.007 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.875 -0.213 0.741 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.611 0.059 -0.998 1.00 0.33 H new ATOM 477 N ASP A 32 -13.660 4.762 -1.576 1.00 0.28 N ATOM 478 CA ASP A 32 -14.384 6.051 -1.732 1.00 0.35 C ATOM 479 C ASP A 32 -15.474 5.944 -2.808 1.00 0.42 C ATOM 480 O ASP A 32 -16.604 6.329 -2.585 1.00 0.54 O ATOM 481 CB ASP A 32 -13.366 7.121 -2.128 1.00 0.38 C ATOM 482 CG ASP A 32 -14.064 8.475 -2.300 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.283 8.496 -2.337 1.00 1.14 O ATOM 484 OD2 ASP A 32 -13.364 9.471 -2.388 1.00 1.12 O ATOM 0 H ASP A 32 -12.658 4.811 -1.762 1.00 0.28 H new ATOM 0 HA ASP A 32 -14.871 6.312 -0.792 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.591 7.197 -1.365 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -12.872 6.837 -3.057 1.00 0.38 H new ATOM 489 N LYS A 33 -15.157 5.440 -3.974 1.00 0.38 N ATOM 490 CA LYS A 33 -16.205 5.344 -5.034 1.00 0.46 C ATOM 491 C LYS A 33 -17.248 4.296 -4.634 1.00 0.42 C ATOM 492 O LYS A 33 -18.433 4.488 -4.825 1.00 0.46 O ATOM 493 CB LYS A 33 -15.569 4.967 -6.375 1.00 0.58 C ATOM 494 CG LYS A 33 -14.794 3.663 -6.225 1.00 0.74 C ATOM 495 CD LYS A 33 -13.993 3.381 -7.503 1.00 1.34 C ATOM 496 CE LYS A 33 -14.941 3.226 -8.699 1.00 1.16 C ATOM 497 NZ LYS A 33 -15.276 4.570 -9.246 1.00 1.78 N ATOM 0 H LYS A 33 -14.233 5.096 -4.235 1.00 0.38 H new ATOM 0 HA LYS A 33 -16.693 6.313 -5.140 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -16.341 4.857 -7.137 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.902 5.762 -6.709 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -14.121 3.726 -5.370 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -15.483 2.841 -6.028 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -13.292 4.195 -7.688 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -13.402 2.474 -7.378 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -14.473 2.614 -9.470 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -15.850 2.710 -8.391 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -16.291 4.755 -9.115 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -14.724 5.296 -8.746 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -15.047 4.599 -10.260 1.00 1.78 H new ATOM 511 N TYR A 34 -16.828 3.198 -4.067 1.00 0.36 N ATOM 512 CA TYR A 34 -17.815 2.161 -3.645 1.00 0.37 C ATOM 513 C TYR A 34 -18.768 2.786 -2.622 1.00 0.33 C ATOM 514 O TYR A 34 -19.958 2.539 -2.638 1.00 0.55 O ATOM 515 CB TYR A 34 -17.100 0.965 -2.997 1.00 0.40 C ATOM 516 CG TYR A 34 -16.068 0.321 -3.921 1.00 0.59 C ATOM 517 CD1 TYR A 34 -16.128 0.444 -5.327 1.00 1.03 C ATOM 518 CD2 TYR A 34 -15.037 -0.434 -3.344 1.00 1.10 C ATOM 519 CE1 TYR A 34 -15.165 -0.184 -6.126 1.00 1.16 C ATOM 520 CE2 TYR A 34 -14.077 -1.056 -4.149 1.00 1.25 C ATOM 521 CZ TYR A 34 -14.141 -0.931 -5.538 1.00 0.99 C ATOM 522 OH TYR A 34 -13.195 -1.548 -6.331 1.00 1.20 O ATOM 0 H TYR A 34 -15.851 2.974 -3.878 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.362 1.809 -4.520 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -16.607 1.294 -2.082 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -17.840 0.218 -2.709 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -16.917 1.022 -5.785 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -14.984 -0.536 -2.270 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -15.214 -0.091 -7.201 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -13.285 -1.634 -3.695 1.00 1.25 H new ATOM 0 HH TYR A 34 -12.554 -2.025 -5.764 1.00 1.20 H new ATOM 532 N GLY A 35 -18.257 3.597 -1.733 1.00 0.24 N ATOM 533 CA GLY A 35 -19.135 4.241 -0.709 1.00 0.31 C ATOM 534 C GLY A 35 -19.219 3.355 0.537 1.00 0.31 C ATOM 535 O GLY A 35 -20.178 3.408 1.282 1.00 0.36 O ATOM 0 H GLY A 35 -17.269 3.842 -1.671 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.739 5.221 -0.443 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -20.132 4.400 -1.120 1.00 0.31 H new ATOM 539 N VAL A 36 -18.223 2.543 0.772 1.00 0.33 N ATOM 540 CA VAL A 36 -18.251 1.663 1.973 1.00 0.38 C ATOM 541 C VAL A 36 -18.065 2.515 3.231 1.00 0.42 C ATOM 542 O VAL A 36 -18.110 3.728 3.180 1.00 0.45 O ATOM 543 CB VAL A 36 -17.127 0.634 1.878 1.00 0.41 C ATOM 544 CG1 VAL A 36 -17.427 -0.341 0.739 1.00 0.71 C ATOM 545 CG2 VAL A 36 -15.797 1.342 1.610 1.00 0.66 C ATOM 0 H VAL A 36 -17.394 2.452 0.185 1.00 0.33 H new ATOM 0 HA VAL A 36 -19.209 1.145 2.024 1.00 0.38 H new ATOM 0 HB VAL A 36 -17.058 0.087 2.818 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -16.626 -1.077 0.669 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -18.371 -0.850 0.935 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -17.499 0.208 -0.200 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -14.998 0.603 1.543 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -15.861 1.893 0.672 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -15.583 2.035 2.424 1.00 0.66 H new ATOM 555 N SER A 37 -17.864 1.896 4.362 1.00 0.55 N ATOM 556 CA SER A 37 -17.685 2.686 5.613 1.00 0.64 C ATOM 557 C SER A 37 -16.339 3.417 5.570 1.00 0.50 C ATOM 558 O SER A 37 -15.386 2.952 4.978 1.00 0.93 O ATOM 559 CB SER A 37 -17.721 1.748 6.822 1.00 0.96 C ATOM 560 OG SER A 37 -16.548 0.947 6.835 1.00 1.56 O ATOM 0 H SER A 37 -17.816 0.883 4.474 1.00 0.55 H new ATOM 0 HA SER A 37 -18.490 3.416 5.698 1.00 0.64 H new ATOM 0 HB2 SER A 37 -17.789 2.327 7.743 1.00 0.96 H new ATOM 0 HB3 SER A 37 -18.607 1.114 6.778 1.00 0.96 H new ATOM 0 HG SER A 37 -16.644 0.216 6.189 1.00 1.56 H new ATOM 566 N ASP A 38 -16.258 4.559 6.197 1.00 0.43 N ATOM 567 CA ASP A 38 -14.981 5.330 6.204 1.00 0.37 C ATOM 568 C ASP A 38 -13.957 4.635 7.105 1.00 0.54 C ATOM 569 O ASP A 38 -12.778 4.898 7.035 1.00 1.41 O ATOM 570 CB ASP A 38 -15.247 6.745 6.722 1.00 0.53 C ATOM 571 CG ASP A 38 -16.058 7.524 5.686 1.00 1.52 C ATOM 572 OD1 ASP A 38 -16.054 7.120 4.534 1.00 2.35 O ATOM 573 OD2 ASP A 38 -16.670 8.511 6.059 1.00 2.16 O ATOM 0 H ASP A 38 -17.026 4.994 6.708 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.584 5.381 5.190 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -15.790 6.702 7.666 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -14.304 7.255 6.919 1.00 0.53 H new ATOM 578 N TYR A 39 -14.401 3.760 7.957 1.00 0.42 N ATOM 579 CA TYR A 39 -13.459 3.055 8.875 1.00 0.33 C ATOM 580 C TYR A 39 -12.414 2.257 8.077 1.00 0.25 C ATOM 581 O TYR A 39 -11.251 2.222 8.427 1.00 0.26 O ATOM 582 CB TYR A 39 -14.267 2.101 9.763 1.00 0.44 C ATOM 583 CG TYR A 39 -13.331 1.219 10.551 1.00 0.57 C ATOM 584 CD1 TYR A 39 -12.921 -0.004 10.012 1.00 1.35 C ATOM 585 CD2 TYR A 39 -12.872 1.622 11.809 1.00 1.19 C ATOM 586 CE1 TYR A 39 -12.052 -0.828 10.730 1.00 1.51 C ATOM 587 CE2 TYR A 39 -12.001 0.797 12.531 1.00 1.30 C ATOM 588 CZ TYR A 39 -11.589 -0.429 11.990 1.00 1.02 C ATOM 589 OH TYR A 39 -10.731 -1.242 12.700 1.00 1.27 O ATOM 0 H TYR A 39 -15.381 3.498 8.061 1.00 0.42 H new ATOM 0 HA TYR A 39 -12.933 3.790 9.485 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -14.901 2.671 10.442 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -14.927 1.489 9.148 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.277 -0.312 9.040 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -13.189 2.568 12.223 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -11.737 -1.773 10.314 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -11.647 1.105 13.504 1.00 1.30 H new ATOM 0 HH TYR A 39 -10.506 -0.815 13.553 1.00 1.27 H new ATOM 599 N TYR A 40 -12.824 1.595 7.036 1.00 0.25 N ATOM 600 CA TYR A 40 -11.867 0.770 6.238 1.00 0.23 C ATOM 601 C TYR A 40 -10.730 1.622 5.658 1.00 0.19 C ATOM 602 O TYR A 40 -9.613 1.161 5.554 1.00 0.19 O ATOM 603 CB TYR A 40 -12.620 0.106 5.082 1.00 0.29 C ATOM 604 CG TYR A 40 -13.612 -0.899 5.627 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.155 -2.048 6.283 1.00 0.80 C ATOM 606 CD2 TYR A 40 -14.989 -0.684 5.471 1.00 0.66 C ATOM 607 CE1 TYR A 40 -14.071 -2.981 6.784 1.00 0.94 C ATOM 608 CE2 TYR A 40 -15.905 -1.617 5.972 1.00 0.76 C ATOM 609 CZ TYR A 40 -15.446 -2.764 6.629 1.00 0.70 C ATOM 610 OH TYR A 40 -16.349 -3.684 7.123 1.00 0.93 O ATOM 0 H TYR A 40 -13.786 1.587 6.697 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.433 0.023 6.902 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.140 0.861 4.493 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -11.916 -0.390 4.414 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.095 -2.215 6.403 1.00 0.80 H new ATOM 0 HD2 TYR A 40 -15.343 0.202 4.964 1.00 0.66 H new ATOM 0 HE1 TYR A 40 -13.718 -3.867 7.290 1.00 0.94 H new ATOM 0 HE2 TYR A 40 -16.965 -1.451 5.851 1.00 0.76 H new ATOM 0 HH TYR A 40 -17.261 -3.382 6.933 1.00 0.93 H new ATOM 620 N LYS A 41 -10.985 2.841 5.259 1.00 0.18 N ATOM 621 CA LYS A 41 -9.885 3.656 4.669 1.00 0.17 C ATOM 622 C LYS A 41 -8.775 3.805 5.710 1.00 0.16 C ATOM 623 O LYS A 41 -7.603 3.726 5.402 1.00 0.17 O ATOM 624 CB LYS A 41 -10.431 5.030 4.214 1.00 0.22 C ATOM 625 CG LYS A 41 -10.364 6.071 5.343 1.00 0.79 C ATOM 626 CD LYS A 41 -11.203 7.301 4.968 1.00 1.17 C ATOM 627 CE LYS A 41 -10.540 8.053 3.811 1.00 1.68 C ATOM 628 NZ LYS A 41 -11.158 9.403 3.678 1.00 2.14 N ATOM 0 H LYS A 41 -11.894 3.301 5.315 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.474 3.162 3.788 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.857 5.384 3.358 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.463 4.919 3.882 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.733 5.637 6.272 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.329 6.365 5.518 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -12.209 6.992 4.683 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.304 7.960 5.831 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -9.469 8.147 3.991 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.659 7.493 2.883 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -10.708 9.915 2.892 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.175 9.302 3.488 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -11.022 9.936 4.561 1.00 2.14 H new ATOM 642 N ASN A 42 -9.141 4.002 6.944 1.00 0.19 N ATOM 643 CA ASN A 42 -8.115 4.134 8.007 1.00 0.21 C ATOM 644 C ASN A 42 -7.290 2.849 8.065 1.00 0.18 C ATOM 645 O ASN A 42 -6.090 2.869 8.243 1.00 0.19 O ATOM 646 CB ASN A 42 -8.804 4.361 9.355 1.00 0.25 C ATOM 647 CG ASN A 42 -7.755 4.497 10.461 1.00 0.32 C ATOM 648 OD1 ASN A 42 -7.839 3.835 11.476 1.00 1.12 O ATOM 649 ND2 ASN A 42 -6.764 5.333 10.312 1.00 1.16 N ATOM 0 H ASN A 42 -10.108 4.077 7.261 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.463 4.980 7.788 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.418 5.260 9.312 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -9.472 3.529 9.576 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -6.063 5.429 11.047 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -6.691 5.890 9.461 1.00 1.16 H new ATOM 656 N LEU A 43 -7.937 1.729 7.921 1.00 0.16 N ATOM 657 CA LEU A 43 -7.212 0.434 7.969 1.00 0.16 C ATOM 658 C LEU A 43 -6.199 0.380 6.817 1.00 0.14 C ATOM 659 O LEU A 43 -5.089 -0.090 6.977 1.00 0.17 O ATOM 660 CB LEU A 43 -8.224 -0.714 7.861 1.00 0.17 C ATOM 661 CG LEU A 43 -7.509 -2.068 7.916 1.00 0.20 C ATOM 662 CD1 LEU A 43 -6.765 -2.225 9.254 1.00 0.63 C ATOM 663 CD2 LEU A 43 -8.551 -3.183 7.782 1.00 0.63 C ATOM 0 H LEU A 43 -8.943 1.656 7.771 1.00 0.16 H new ATOM 0 HA LEU A 43 -6.673 0.336 8.911 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -8.948 -0.646 8.673 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -8.782 -0.628 6.928 1.00 0.17 H new ATOM 0 HG LEU A 43 -6.786 -2.127 7.103 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.262 -3.191 9.279 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.027 -1.429 9.356 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -7.478 -2.166 10.076 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.054 -4.152 7.820 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.268 -3.111 8.600 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.074 -3.080 6.831 1.00 0.63 H new ATOM 675 N ILE A 44 -6.567 0.866 5.656 1.00 0.13 N ATOM 676 CA ILE A 44 -5.616 0.846 4.502 1.00 0.13 C ATOM 677 C ILE A 44 -4.378 1.649 4.898 1.00 0.14 C ATOM 678 O ILE A 44 -3.259 1.285 4.594 1.00 0.15 O ATOM 679 CB ILE A 44 -6.256 1.522 3.277 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.566 0.823 2.885 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.289 1.459 2.091 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.362 -0.690 2.773 1.00 0.38 C ATOM 0 H ILE A 44 -7.481 1.274 5.459 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.362 -0.185 4.255 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.471 2.559 3.536 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.334 1.037 3.628 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.924 1.218 1.934 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.744 1.938 1.224 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.364 1.976 2.348 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -5.069 0.418 1.856 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.303 -1.164 2.494 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.610 -0.900 2.012 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -7.027 -1.084 3.733 1.00 0.38 H new ATOM 694 N ASN A 45 -4.580 2.741 5.576 1.00 0.15 N ATOM 695 CA ASN A 45 -3.432 3.583 6.004 1.00 0.19 C ATOM 696 C ASN A 45 -2.506 2.759 6.902 1.00 0.20 C ATOM 697 O ASN A 45 -1.299 2.862 6.826 1.00 0.28 O ATOM 698 CB ASN A 45 -3.950 4.796 6.784 1.00 0.22 C ATOM 699 CG ASN A 45 -2.766 5.659 7.223 1.00 0.65 C ATOM 700 OD1 ASN A 45 -1.656 5.457 6.775 1.00 1.46 O ATOM 701 ND2 ASN A 45 -2.956 6.620 8.085 1.00 0.94 N ATOM 0 H ASN A 45 -5.498 3.089 5.854 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.883 3.923 5.126 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.629 5.379 6.162 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -4.518 4.467 7.655 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -2.172 7.201 8.382 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.888 6.790 8.462 1.00 0.94 H new ATOM 708 N ASN A 46 -3.067 1.954 7.765 1.00 0.17 N ATOM 709 CA ASN A 46 -2.228 1.131 8.689 1.00 0.22 C ATOM 710 C ASN A 46 -1.995 -0.266 8.102 1.00 0.24 C ATOM 711 O ASN A 46 -1.664 -1.194 8.813 1.00 0.27 O ATOM 712 CB ASN A 46 -2.952 1.002 10.029 1.00 0.24 C ATOM 713 CG ASN A 46 -1.997 0.431 11.077 1.00 0.41 C ATOM 714 OD1 ASN A 46 -0.799 0.394 10.870 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.478 -0.017 12.203 1.00 1.22 N ATOM 0 H ASN A 46 -4.074 1.830 7.871 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.262 1.618 8.825 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -3.319 1.977 10.350 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -3.821 0.353 9.923 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -1.850 -0.398 12.910 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -3.483 0.014 12.377 1.00 1.22 H new ATOM 722 N ALA A 47 -2.154 -0.431 6.815 1.00 0.24 N ATOM 723 CA ALA A 47 -1.927 -1.779 6.215 1.00 0.30 C ATOM 724 C ALA A 47 -0.483 -2.207 6.493 1.00 0.51 C ATOM 725 O ALA A 47 0.433 -1.411 6.430 1.00 1.49 O ATOM 726 CB ALA A 47 -2.163 -1.718 4.704 1.00 0.21 C ATOM 0 H ALA A 47 -2.428 0.301 6.159 1.00 0.24 H new ATOM 0 HA ALA A 47 -2.618 -2.499 6.653 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.996 -2.704 4.270 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -3.188 -1.404 4.508 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.473 -1.003 4.257 1.00 0.21 H new ATOM 732 N LYS A 48 -0.275 -3.454 6.816 1.00 0.60 N ATOM 733 CA LYS A 48 1.108 -3.926 7.119 1.00 0.53 C ATOM 734 C LYS A 48 2.018 -3.768 5.898 1.00 0.42 C ATOM 735 O LYS A 48 3.166 -3.393 6.020 1.00 0.51 O ATOM 736 CB LYS A 48 1.065 -5.401 7.523 1.00 0.68 C ATOM 737 CG LYS A 48 0.399 -5.538 8.897 1.00 1.13 C ATOM 738 CD LYS A 48 0.236 -7.021 9.263 1.00 1.72 C ATOM 739 CE LYS A 48 1.565 -7.594 9.778 1.00 2.29 C ATOM 740 NZ LYS A 48 2.055 -6.776 10.923 1.00 2.97 N ATOM 0 H LYS A 48 -1.002 -4.167 6.883 1.00 0.60 H new ATOM 0 HA LYS A 48 1.507 -3.323 7.935 1.00 0.53 H new ATOM 0 HB2 LYS A 48 0.512 -5.976 6.780 1.00 0.68 H new ATOM 0 HB3 LYS A 48 2.075 -5.810 7.555 1.00 0.68 H new ATOM 0 HG2 LYS A 48 1.001 -5.034 9.653 1.00 1.13 H new ATOM 0 HG3 LYS A 48 -0.575 -5.049 8.887 1.00 1.13 H new ATOM 0 HD2 LYS A 48 -0.535 -7.131 10.026 1.00 1.72 H new ATOM 0 HD3 LYS A 48 -0.096 -7.583 8.390 1.00 1.72 H new ATOM 0 HE2 LYS A 48 1.429 -8.629 10.090 1.00 2.29 H new ATOM 0 HE3 LYS A 48 2.305 -7.597 8.978 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 2.471 -7.401 11.643 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 2.776 -6.106 10.587 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 1.260 -6.250 11.339 1.00 2.97 H new ATOM 754 N THR A 49 1.531 -4.061 4.724 1.00 0.35 N ATOM 755 CA THR A 49 2.396 -3.932 3.514 1.00 0.42 C ATOM 756 C THR A 49 1.524 -4.010 2.255 1.00 0.62 C ATOM 757 O THR A 49 0.370 -4.386 2.312 1.00 1.59 O ATOM 758 CB THR A 49 3.434 -5.074 3.519 1.00 0.45 C ATOM 759 OG1 THR A 49 3.812 -5.355 4.860 1.00 0.57 O ATOM 760 CG2 THR A 49 4.679 -4.669 2.726 1.00 0.48 C ATOM 0 H THR A 49 0.579 -4.382 4.549 1.00 0.35 H new ATOM 0 HA THR A 49 2.915 -2.974 3.522 1.00 0.42 H new ATOM 0 HB THR A 49 2.989 -5.956 3.058 1.00 0.45 H new ATOM 0 HG1 THR A 49 4.119 -4.531 5.293 1.00 0.57 H new ATOM 0 HG21 THR A 49 5.401 -5.486 2.740 1.00 0.48 H new ATOM 0 HG22 THR A 49 4.399 -4.450 1.696 1.00 0.48 H new ATOM 0 HG23 THR A 49 5.125 -3.783 3.177 1.00 0.48 H new ATOM 768 N VAL A 50 2.064 -3.660 1.119 1.00 0.44 N ATOM 769 CA VAL A 50 1.265 -3.716 -0.137 1.00 0.33 C ATOM 770 C VAL A 50 0.730 -5.130 -0.340 1.00 0.37 C ATOM 771 O VAL A 50 -0.331 -5.329 -0.897 1.00 0.40 O ATOM 772 CB VAL A 50 2.153 -3.345 -1.317 1.00 0.42 C ATOM 773 CG1 VAL A 50 3.304 -4.349 -1.428 1.00 0.47 C ATOM 774 CG2 VAL A 50 1.326 -3.372 -2.602 1.00 0.44 C ATOM 0 H VAL A 50 3.025 -3.337 1.007 1.00 0.44 H new ATOM 0 HA VAL A 50 0.432 -3.016 -0.067 1.00 0.33 H new ATOM 0 HB VAL A 50 2.559 -2.345 -1.166 1.00 0.42 H new ATOM 0 HG11 VAL A 50 3.939 -4.083 -2.273 1.00 0.47 H new ATOM 0 HG12 VAL A 50 3.893 -4.330 -0.511 1.00 0.47 H new ATOM 0 HG13 VAL A 50 2.900 -5.350 -1.579 1.00 0.47 H new ATOM 0 HG21 VAL A 50 1.960 -3.107 -3.448 1.00 0.44 H new ATOM 0 HG22 VAL A 50 0.920 -4.372 -2.752 1.00 0.44 H new ATOM 0 HG23 VAL A 50 0.508 -2.656 -2.523 1.00 0.44 H new ATOM 784 N GLU A 51 1.448 -6.116 0.115 1.00 0.43 N ATOM 785 CA GLU A 51 0.969 -7.512 -0.044 1.00 0.53 C ATOM 786 C GLU A 51 -0.374 -7.645 0.671 1.00 0.49 C ATOM 787 O GLU A 51 -1.248 -8.375 0.253 1.00 0.62 O ATOM 788 CB GLU A 51 1.985 -8.478 0.566 1.00 0.66 C ATOM 789 CG GLU A 51 3.258 -8.480 -0.286 1.00 1.57 C ATOM 790 CD GLU A 51 2.974 -9.140 -1.636 1.00 1.95 C ATOM 791 OE1 GLU A 51 1.988 -9.853 -1.729 1.00 2.14 O ATOM 792 OE2 GLU A 51 3.748 -8.923 -2.554 1.00 2.64 O ATOM 0 H GLU A 51 2.345 -6.014 0.590 1.00 0.43 H new ATOM 0 HA GLU A 51 0.852 -7.752 -1.101 1.00 0.53 H new ATOM 0 HB2 GLU A 51 2.219 -8.180 1.588 1.00 0.66 H new ATOM 0 HB3 GLU A 51 1.565 -9.483 0.615 1.00 0.66 H new ATOM 0 HG2 GLU A 51 3.608 -7.459 -0.436 1.00 1.57 H new ATOM 0 HG3 GLU A 51 4.053 -9.017 0.232 1.00 1.57 H new ATOM 799 N GLY A 52 -0.542 -6.940 1.755 1.00 0.40 N ATOM 800 CA GLY A 52 -1.828 -7.013 2.506 1.00 0.41 C ATOM 801 C GLY A 52 -2.823 -6.002 1.927 1.00 0.31 C ATOM 802 O GLY A 52 -4.007 -6.067 2.196 1.00 0.35 O ATOM 0 H GLY A 52 0.157 -6.314 2.155 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -2.240 -8.020 2.443 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.656 -6.804 3.562 1.00 0.41 H new ATOM 806 N VAL A 53 -2.363 -5.055 1.147 1.00 0.22 N ATOM 807 CA VAL A 53 -3.306 -4.046 0.583 1.00 0.15 C ATOM 808 C VAL A 53 -4.288 -4.700 -0.404 1.00 0.14 C ATOM 809 O VAL A 53 -5.480 -4.493 -0.314 1.00 0.17 O ATOM 810 CB VAL A 53 -2.510 -2.945 -0.127 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.459 -2.039 -0.921 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.780 -2.103 0.926 1.00 0.14 C ATOM 0 H VAL A 53 -1.386 -4.939 0.880 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.883 -3.615 1.401 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.794 -3.401 -0.811 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.884 -1.260 -1.422 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.991 -2.632 -1.665 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.177 -1.580 -0.242 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.210 -1.316 0.432 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.508 -1.654 1.601 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -1.102 -2.739 1.495 1.00 0.14 H new ATOM 822 N LYS A 54 -3.818 -5.470 -1.354 1.00 0.18 N ATOM 823 CA LYS A 54 -4.773 -6.087 -2.326 1.00 0.21 C ATOM 824 C LYS A 54 -5.573 -7.209 -1.650 1.00 0.20 C ATOM 825 O LYS A 54 -6.757 -7.358 -1.880 1.00 0.21 O ATOM 826 CB LYS A 54 -4.016 -6.580 -3.587 1.00 0.26 C ATOM 827 CG LYS A 54 -3.421 -7.992 -3.427 1.00 0.30 C ATOM 828 CD LYS A 54 -2.209 -7.951 -2.499 1.00 0.78 C ATOM 829 CE LYS A 54 -1.637 -9.365 -2.366 1.00 1.14 C ATOM 830 NZ LYS A 54 -1.378 -9.922 -3.724 1.00 1.73 N ATOM 0 H LYS A 54 -2.834 -5.695 -1.498 1.00 0.18 H new ATOM 0 HA LYS A 54 -5.489 -5.334 -2.654 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -4.698 -6.575 -4.437 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -3.214 -5.879 -3.818 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -4.174 -8.669 -3.024 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -3.129 -8.384 -4.401 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -1.453 -7.274 -2.897 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -2.497 -7.567 -1.520 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -0.714 -9.343 -1.787 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -2.336 -10.003 -1.826 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -0.648 -10.661 -3.663 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -2.255 -10.332 -4.104 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -1.050 -9.162 -4.354 1.00 1.73 H new ATOM 844 N ALA A 55 -4.945 -7.993 -0.817 1.00 0.22 N ATOM 845 CA ALA A 55 -5.679 -9.094 -0.127 1.00 0.23 C ATOM 846 C ALA A 55 -6.716 -8.490 0.814 1.00 0.20 C ATOM 847 O ALA A 55 -7.785 -9.032 1.013 1.00 0.19 O ATOM 848 CB ALA A 55 -4.689 -9.947 0.670 1.00 0.30 C ATOM 0 H ALA A 55 -3.955 -7.919 -0.584 1.00 0.22 H new ATOM 0 HA ALA A 55 -6.179 -9.723 -0.864 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.225 -10.751 1.174 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.949 -10.373 -0.007 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.187 -9.325 1.411 1.00 0.30 H new ATOM 854 N LEU A 56 -6.411 -7.362 1.382 1.00 0.20 N ATOM 855 CA LEU A 56 -7.374 -6.703 2.298 1.00 0.21 C ATOM 856 C LEU A 56 -8.555 -6.188 1.473 1.00 0.18 C ATOM 857 O LEU A 56 -9.695 -6.279 1.865 1.00 0.19 O ATOM 858 CB LEU A 56 -6.676 -5.562 3.031 1.00 0.26 C ATOM 859 CG LEU A 56 -7.670 -4.805 3.922 1.00 0.30 C ATOM 860 CD1 LEU A 56 -8.336 -5.766 4.918 1.00 0.34 C ATOM 861 CD2 LEU A 56 -6.916 -3.717 4.696 1.00 0.46 C ATOM 0 H LEU A 56 -5.530 -6.865 1.250 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.743 -7.408 3.043 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.862 -5.957 3.639 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.231 -4.877 2.309 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.442 -4.357 3.296 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -9.038 -5.214 5.543 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.870 -6.543 4.372 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.573 -6.224 5.547 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.614 -3.173 5.332 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -6.145 -4.178 5.314 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.452 -3.026 3.993 1.00 0.46 H new ATOM 873 N ILE A 57 -8.294 -5.659 0.320 1.00 0.16 N ATOM 874 CA ILE A 57 -9.413 -5.177 -0.529 1.00 0.17 C ATOM 875 C ILE A 57 -10.183 -6.393 -1.038 1.00 0.17 C ATOM 876 O ILE A 57 -11.395 -6.387 -1.128 1.00 0.20 O ATOM 877 CB ILE A 57 -8.861 -4.403 -1.730 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.086 -3.155 -1.248 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.012 -3.994 -2.660 1.00 0.23 C ATOM 880 CD1 ILE A 57 -9.038 -1.985 -0.935 1.00 0.21 C ATOM 0 H ILE A 57 -7.361 -5.538 -0.073 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.062 -4.522 0.052 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.174 -5.044 -2.283 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.510 -3.405 -0.357 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.373 -2.850 -2.014 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -9.613 -3.444 -3.512 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -10.529 -4.886 -3.014 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.713 -3.361 -2.115 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -8.459 -1.125 -0.599 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.595 -1.719 -1.833 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -9.734 -2.282 -0.151 1.00 0.21 H new ATOM 892 N ASP A 58 -9.476 -7.433 -1.398 1.00 0.16 N ATOM 893 CA ASP A 58 -10.153 -8.650 -1.932 1.00 0.19 C ATOM 894 C ASP A 58 -10.976 -9.338 -0.839 1.00 0.19 C ATOM 895 O ASP A 58 -12.068 -9.807 -1.086 1.00 0.22 O ATOM 896 CB ASP A 58 -9.101 -9.629 -2.457 1.00 0.21 C ATOM 897 CG ASP A 58 -8.463 -9.063 -3.727 1.00 0.50 C ATOM 898 OD1 ASP A 58 -9.068 -8.194 -4.332 1.00 1.11 O ATOM 899 OD2 ASP A 58 -7.379 -9.505 -4.068 1.00 1.17 O ATOM 0 H ASP A 58 -8.459 -7.491 -1.345 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.821 -8.348 -2.738 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.337 -9.799 -1.698 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.561 -10.594 -2.668 1.00 0.21 H new ATOM 904 N GLU A 59 -10.473 -9.408 0.365 1.00 0.18 N ATOM 905 CA GLU A 59 -11.260 -10.071 1.440 1.00 0.21 C ATOM 906 C GLU A 59 -12.455 -9.182 1.776 1.00 0.24 C ATOM 907 O GLU A 59 -13.544 -9.655 2.036 1.00 0.30 O ATOM 908 CB GLU A 59 -10.374 -10.325 2.677 1.00 0.23 C ATOM 909 CG GLU A 59 -10.181 -9.044 3.480 1.00 0.25 C ATOM 910 CD GLU A 59 -9.157 -9.289 4.591 1.00 0.38 C ATOM 911 OE1 GLU A 59 -8.039 -9.656 4.269 1.00 0.98 O ATOM 912 OE2 GLU A 59 -9.509 -9.106 5.744 1.00 1.04 O ATOM 0 H GLU A 59 -9.564 -9.040 0.646 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.621 -11.043 1.103 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.832 -11.088 3.307 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -9.405 -10.711 2.362 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.840 -8.240 2.827 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -11.131 -8.725 3.910 1.00 0.25 H new ATOM 919 N ILE A 60 -12.260 -7.891 1.758 1.00 0.23 N ATOM 920 CA ILE A 60 -13.384 -6.968 2.059 1.00 0.27 C ATOM 921 C ILE A 60 -14.389 -7.017 0.906 1.00 0.28 C ATOM 922 O ILE A 60 -15.587 -7.054 1.113 1.00 0.33 O ATOM 923 CB ILE A 60 -12.845 -5.544 2.224 1.00 0.28 C ATOM 924 CG1 ILE A 60 -12.018 -5.471 3.509 1.00 0.29 C ATOM 925 CG2 ILE A 60 -14.009 -4.551 2.310 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.262 -4.142 3.555 1.00 0.27 C ATOM 0 H ILE A 60 -11.370 -7.439 1.548 1.00 0.23 H new ATOM 0 HA ILE A 60 -13.877 -7.269 2.984 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.223 -5.289 1.366 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.669 -5.561 4.379 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.315 -6.303 3.549 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.617 -3.541 2.427 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.603 -4.606 1.398 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.636 -4.799 3.166 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.673 -4.090 4.471 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.599 -4.070 2.693 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.974 -3.317 3.535 1.00 0.27 H new ATOM 938 N LEU A 61 -13.909 -7.036 -0.308 1.00 0.25 N ATOM 939 CA LEU A 61 -14.832 -7.105 -1.473 1.00 0.30 C ATOM 940 C LEU A 61 -15.480 -8.489 -1.516 1.00 0.33 C ATOM 941 O LEU A 61 -16.655 -8.628 -1.798 1.00 0.46 O ATOM 942 CB LEU A 61 -14.055 -6.852 -2.776 1.00 0.29 C ATOM 943 CG LEU A 61 -13.686 -5.366 -2.913 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.829 -5.186 -4.173 1.00 1.15 C ATOM 945 CD2 LEU A 61 -14.959 -4.498 -3.030 1.00 1.27 C ATOM 0 H LEU A 61 -12.917 -7.007 -0.542 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.603 -6.342 -1.371 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.149 -7.459 -2.788 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.658 -7.162 -3.630 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.133 -5.051 -2.028 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.560 -4.136 -4.283 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -11.923 -5.786 -4.086 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.395 -5.509 -5.047 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.677 -3.450 -3.126 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.528 -4.803 -3.909 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.572 -4.629 -2.138 1.00 1.27 H new ATOM 957 N ALA A 62 -14.727 -9.515 -1.234 1.00 0.28 N ATOM 958 CA ALA A 62 -15.299 -10.890 -1.251 1.00 0.32 C ATOM 959 C ALA A 62 -16.400 -10.995 -0.194 1.00 0.37 C ATOM 960 O ALA A 62 -17.364 -11.716 -0.357 1.00 0.48 O ATOM 961 CB ALA A 62 -14.197 -11.905 -0.942 1.00 0.31 C ATOM 0 H ALA A 62 -13.738 -9.460 -0.992 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.718 -11.098 -2.236 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.615 -12.911 -0.954 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.411 -11.829 -1.694 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -13.778 -11.698 0.043 1.00 0.31 H new