USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 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+ 160:sc= -0.0621 (180deg=-0.507) USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 28:sc= 0.00778 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -4.49! C(o=-4.5!,f=-6.5!) 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 -67:sc= 0.638 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= -0.358 X(o=-0.36,f=-0.025) USER MOD Single : A 45 ASN : amide:sc= -0.0151 K(o=-0.015,f=-2.1!) USER MOD Single : A 46 ASN : amide:sc= -0.394 X(o=-0.39,f=-0.0057) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 273 N SER A 19 5.633 4.478 -4.025 1.00 0.49 N ATOM 274 CA SER A 19 4.903 3.275 -4.517 1.00 0.33 C ATOM 275 C SER A 19 4.196 2.605 -3.340 1.00 0.29 C ATOM 276 O SER A 19 3.072 2.158 -3.448 1.00 0.28 O ATOM 277 CB SER A 19 5.903 2.290 -5.128 1.00 0.41 C ATOM 278 OG SER A 19 6.417 2.825 -6.341 1.00 0.80 O ATOM 0 HA SER A 19 4.173 3.570 -5.270 1.00 0.33 H new ATOM 0 HB2 SER A 19 6.717 2.101 -4.428 1.00 0.41 H new ATOM 0 HB3 SER A 19 5.417 1.333 -5.318 1.00 0.41 H new ATOM 0 HG SER A 19 6.402 3.804 -6.299 1.00 0.80 H new ATOM 284 N LEU A 20 4.846 2.546 -2.211 1.00 0.31 N ATOM 285 CA LEU A 20 4.215 1.920 -1.017 1.00 0.32 C ATOM 286 C LEU A 20 2.968 2.727 -0.652 1.00 0.25 C ATOM 287 O LEU A 20 1.897 2.190 -0.456 1.00 0.23 O ATOM 288 CB LEU A 20 5.226 1.941 0.145 1.00 0.41 C ATOM 289 CG LEU A 20 4.660 1.277 1.423 1.00 0.45 C ATOM 290 CD1 LEU A 20 3.577 2.155 2.087 1.00 0.99 C ATOM 291 CD2 LEU A 20 4.082 -0.109 1.091 1.00 1.09 C ATOM 0 H LEU A 20 5.789 2.905 -2.064 1.00 0.31 H new ATOM 0 HA LEU A 20 3.931 0.888 -1.222 1.00 0.32 H new ATOM 0 HB2 LEU A 20 6.137 1.424 -0.158 1.00 0.41 H new ATOM 0 HB3 LEU A 20 5.503 2.972 0.365 1.00 0.41 H new ATOM 0 HG LEU A 20 5.482 1.166 2.130 1.00 0.45 H new ATOM 0 HD11 LEU A 20 3.203 1.657 2.981 1.00 0.99 H new ATOM 0 HD12 LEU A 20 4.007 3.118 2.361 1.00 0.99 H new ATOM 0 HD13 LEU A 20 2.756 2.311 1.388 1.00 0.99 H new ATOM 0 HD21 LEU A 20 3.687 -0.565 1.999 1.00 1.09 H new ATOM 0 HD22 LEU A 20 3.281 -0.003 0.360 1.00 1.09 H new ATOM 0 HD23 LEU A 20 4.868 -0.742 0.679 1.00 1.09 H new ATOM 303 N ALA A 21 3.114 4.021 -0.559 1.00 0.24 N ATOM 304 CA ALA A 21 1.963 4.891 -0.203 1.00 0.22 C ATOM 305 C ALA A 21 0.955 4.934 -1.358 1.00 0.18 C ATOM 306 O ALA A 21 -0.239 4.996 -1.144 1.00 0.19 O ATOM 307 CB ALA A 21 2.473 6.304 0.089 1.00 0.27 C ATOM 0 H ALA A 21 3.992 4.515 -0.717 1.00 0.24 H new ATOM 0 HA ALA A 21 1.467 4.488 0.680 1.00 0.22 H new ATOM 0 HB1 ALA A 21 1.633 6.947 0.351 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.178 6.272 0.920 1.00 0.27 H new ATOM 0 HB3 ALA A 21 2.972 6.701 -0.795 1.00 0.27 H new ATOM 313 N GLU A 22 1.421 4.907 -2.580 1.00 0.18 N ATOM 314 CA GLU A 22 0.477 4.957 -3.736 1.00 0.19 C ATOM 315 C GLU A 22 -0.464 3.758 -3.668 1.00 0.18 C ATOM 316 O GLU A 22 -1.636 3.860 -3.969 1.00 0.21 O ATOM 317 CB GLU A 22 1.249 4.917 -5.058 1.00 0.24 C ATOM 318 CG GLU A 22 0.268 5.047 -6.231 1.00 0.50 C ATOM 319 CD GLU A 22 1.040 5.032 -7.552 1.00 0.68 C ATOM 320 OE1 GLU A 22 2.256 5.112 -7.506 1.00 1.15 O ATOM 321 OE2 GLU A 22 0.401 4.941 -8.588 1.00 1.27 O ATOM 0 H GLU A 22 2.409 4.853 -2.827 1.00 0.18 H new ATOM 0 HA GLU A 22 -0.093 5.885 -3.687 1.00 0.19 H new ATOM 0 HB2 GLU A 22 1.978 5.726 -5.089 1.00 0.24 H new ATOM 0 HB3 GLU A 22 1.805 3.983 -5.138 1.00 0.24 H new ATOM 0 HG2 GLU A 22 -0.451 4.228 -6.209 1.00 0.50 H new ATOM 0 HG3 GLU A 22 -0.301 5.973 -6.141 1.00 0.50 H new ATOM 328 N ALA A 23 0.036 2.617 -3.284 1.00 0.18 N ATOM 329 CA ALA A 23 -0.844 1.421 -3.211 1.00 0.19 C ATOM 330 C ALA A 23 -2.008 1.720 -2.265 1.00 0.15 C ATOM 331 O ALA A 23 -3.149 1.422 -2.558 1.00 0.16 O ATOM 332 CB ALA A 23 -0.047 0.227 -2.684 1.00 0.23 C ATOM 0 H ALA A 23 1.009 2.462 -3.020 1.00 0.18 H new ATOM 0 HA ALA A 23 -1.226 1.183 -4.204 1.00 0.19 H new ATOM 0 HB1 ALA A 23 -0.695 -0.648 -2.632 1.00 0.23 H new ATOM 0 HB2 ALA A 23 0.787 0.022 -3.355 1.00 0.23 H new ATOM 0 HB3 ALA A 23 0.336 0.455 -1.689 1.00 0.23 H new ATOM 338 N LYS A 24 -1.734 2.320 -1.139 1.00 0.15 N ATOM 339 CA LYS A 24 -2.838 2.646 -0.193 1.00 0.18 C ATOM 340 C LYS A 24 -3.712 3.747 -0.783 1.00 0.19 C ATOM 341 O LYS A 24 -4.922 3.718 -0.671 1.00 0.26 O ATOM 342 CB LYS A 24 -2.256 3.136 1.131 1.00 0.22 C ATOM 343 CG LYS A 24 -1.582 1.975 1.860 1.00 0.21 C ATOM 344 CD LYS A 24 -1.187 2.418 3.273 1.00 0.27 C ATOM 345 CE LYS A 24 -0.019 3.406 3.211 1.00 0.53 C ATOM 346 NZ LYS A 24 0.596 3.526 4.563 1.00 1.23 N ATOM 0 H LYS A 24 -0.801 2.597 -0.835 1.00 0.15 H new ATOM 0 HA LYS A 24 -3.435 1.750 -0.025 1.00 0.18 H new ATOM 0 HB2 LYS A 24 -1.534 3.932 0.949 1.00 0.22 H new ATOM 0 HB3 LYS A 24 -3.046 3.558 1.752 1.00 0.22 H new ATOM 0 HG2 LYS A 24 -2.259 1.122 1.911 1.00 0.21 H new ATOM 0 HG3 LYS A 24 -0.699 1.649 1.310 1.00 0.21 H new ATOM 0 HD2 LYS A 24 -2.040 2.883 3.768 1.00 0.27 H new ATOM 0 HD3 LYS A 24 -0.907 1.550 3.869 1.00 0.27 H new ATOM 0 HE2 LYS A 24 0.724 3.064 2.490 1.00 0.53 H new ATOM 0 HE3 LYS A 24 -0.369 4.380 2.870 1.00 0.53 H new ATOM 0 HZ1 LYS A 24 1.390 4.197 4.525 1.00 1.23 H new ATOM 0 HZ2 LYS A 24 -0.116 3.870 5.239 1.00 1.23 H new ATOM 0 HZ3 LYS A 24 0.943 2.595 4.870 1.00 1.23 H new ATOM 360 N VAL A 25 -3.117 4.721 -1.413 1.00 0.19 N ATOM 361 CA VAL A 25 -3.932 5.812 -2.003 1.00 0.23 C ATOM 362 C VAL A 25 -4.851 5.211 -3.065 1.00 0.24 C ATOM 363 O VAL A 25 -6.039 5.445 -3.074 1.00 0.27 O ATOM 364 CB VAL A 25 -3.019 6.863 -2.636 1.00 0.27 C ATOM 365 CG1 VAL A 25 -3.856 7.863 -3.439 1.00 0.34 C ATOM 366 CG2 VAL A 25 -2.260 7.601 -1.529 1.00 0.29 C ATOM 0 H VAL A 25 -2.109 4.807 -1.543 1.00 0.19 H new ATOM 0 HA VAL A 25 -4.526 6.294 -1.226 1.00 0.23 H new ATOM 0 HB VAL A 25 -2.311 6.374 -3.305 1.00 0.27 H new ATOM 0 HG11 VAL A 25 -3.200 8.609 -3.887 1.00 0.34 H new ATOM 0 HG12 VAL A 25 -4.397 7.336 -4.225 1.00 0.34 H new ATOM 0 HG13 VAL A 25 -4.567 8.356 -2.777 1.00 0.34 H new ATOM 0 HG21 VAL A 25 -1.607 8.352 -1.974 1.00 0.29 H new ATOM 0 HG22 VAL A 25 -2.972 8.088 -0.862 1.00 0.29 H new ATOM 0 HG23 VAL A 25 -1.660 6.889 -0.962 1.00 0.29 H new ATOM 376 N LEU A 26 -4.310 4.430 -3.959 1.00 0.22 N ATOM 377 CA LEU A 26 -5.165 3.818 -5.012 1.00 0.25 C ATOM 378 C LEU A 26 -6.162 2.858 -4.358 1.00 0.23 C ATOM 379 O LEU A 26 -7.316 2.800 -4.734 1.00 0.28 O ATOM 380 CB LEU A 26 -4.289 3.043 -6.002 1.00 0.26 C ATOM 381 CG LEU A 26 -3.403 4.007 -6.803 1.00 0.31 C ATOM 382 CD1 LEU A 26 -2.415 3.188 -7.639 1.00 0.73 C ATOM 383 CD2 LEU A 26 -4.262 4.889 -7.733 1.00 0.78 C ATOM 0 H LEU A 26 -3.320 4.191 -4.005 1.00 0.22 H new ATOM 0 HA LEU A 26 -5.703 4.603 -5.544 1.00 0.25 H new ATOM 0 HB2 LEU A 26 -3.666 2.329 -5.464 1.00 0.26 H new ATOM 0 HB3 LEU A 26 -4.918 2.468 -6.681 1.00 0.26 H new ATOM 0 HG LEU A 26 -2.865 4.657 -6.113 1.00 0.31 H new ATOM 0 HD11 LEU A 26 -1.779 3.861 -8.214 1.00 0.73 H new ATOM 0 HD12 LEU A 26 -1.797 2.580 -6.979 1.00 0.73 H new ATOM 0 HD13 LEU A 26 -2.965 2.539 -8.320 1.00 0.73 H new ATOM 0 HD21 LEU A 26 -3.616 5.565 -8.292 1.00 0.78 H new ATOM 0 HD22 LEU A 26 -4.813 4.256 -8.428 1.00 0.78 H new ATOM 0 HD23 LEU A 26 -4.965 5.470 -7.136 1.00 0.78 H new ATOM 395 N ALA A 27 -5.735 2.110 -3.375 1.00 0.18 N ATOM 396 CA ALA A 27 -6.676 1.169 -2.704 1.00 0.18 C ATOM 397 C ALA A 27 -7.691 1.975 -1.896 1.00 0.16 C ATOM 398 O ALA A 27 -8.869 1.679 -1.884 1.00 0.19 O ATOM 399 CB ALA A 27 -5.897 0.240 -1.769 1.00 0.20 C ATOM 0 H ALA A 27 -4.782 2.110 -3.011 1.00 0.18 H new ATOM 0 HA ALA A 27 -7.193 0.569 -3.453 1.00 0.18 H new ATOM 0 HB1 ALA A 27 -6.588 -0.447 -1.280 1.00 0.20 H new ATOM 0 HB2 ALA A 27 -5.168 -0.329 -2.346 1.00 0.20 H new ATOM 0 HB3 ALA A 27 -5.380 0.833 -1.015 1.00 0.20 H new ATOM 405 N ASN A 28 -7.241 3.000 -1.223 1.00 0.15 N ATOM 406 CA ASN A 28 -8.175 3.838 -0.422 1.00 0.14 C ATOM 407 C ASN A 28 -9.195 4.489 -1.358 1.00 0.15 C ATOM 408 O ASN A 28 -10.365 4.592 -1.048 1.00 0.18 O ATOM 409 CB ASN A 28 -7.381 4.923 0.309 1.00 0.15 C ATOM 410 CG ASN A 28 -8.335 5.789 1.135 1.00 0.17 C ATOM 411 OD1 ASN A 28 -9.517 5.838 0.864 1.00 0.22 O ATOM 412 ND2 ASN A 28 -7.867 6.472 2.143 1.00 0.22 N ATOM 0 H ASN A 28 -6.264 3.292 -1.194 1.00 0.15 H new ATOM 0 HA ASN A 28 -8.695 3.218 0.308 1.00 0.14 H new ATOM 0 HB2 ASN A 28 -6.634 4.466 0.958 1.00 0.15 H new ATOM 0 HB3 ASN A 28 -6.843 5.541 -0.410 1.00 0.15 H new ATOM 0 HD21 ASN A 28 -8.495 7.048 2.704 1.00 0.22 H new ATOM 0 HD22 ASN A 28 -6.873 6.430 2.370 1.00 0.22 H new ATOM 419 N ARG A 29 -8.751 4.931 -2.503 1.00 0.18 N ATOM 420 CA ARG A 29 -9.678 5.580 -3.474 1.00 0.22 C ATOM 421 C ARG A 29 -10.732 4.570 -3.934 1.00 0.19 C ATOM 422 O ARG A 29 -11.870 4.916 -4.176 1.00 0.21 O ATOM 423 CB ARG A 29 -8.881 6.067 -4.692 1.00 0.31 C ATOM 424 CG ARG A 29 -7.983 7.262 -4.314 1.00 1.18 C ATOM 425 CD ARG A 29 -8.771 8.574 -4.380 1.00 1.46 C ATOM 426 NE ARG A 29 -9.097 8.885 -5.799 1.00 2.22 N ATOM 427 CZ ARG A 29 -10.007 9.776 -6.079 1.00 2.79 C ATOM 428 NH1 ARG A 29 -10.645 10.384 -5.116 1.00 2.95 N ATOM 429 NH2 ARG A 29 -10.283 10.057 -7.323 1.00 3.73 N ATOM 0 H ARG A 29 -7.780 4.870 -2.809 1.00 0.18 H new ATOM 0 HA ARG A 29 -10.170 6.425 -2.993 1.00 0.22 H new ATOM 0 HB2 ARG A 29 -8.268 5.254 -5.080 1.00 0.31 H new ATOM 0 HB3 ARG A 29 -9.566 6.358 -5.488 1.00 0.31 H new ATOM 0 HG2 ARG A 29 -7.586 7.121 -3.309 1.00 1.18 H new ATOM 0 HG3 ARG A 29 -7.130 7.310 -4.990 1.00 1.18 H new ATOM 0 HD2 ARG A 29 -9.687 8.491 -3.795 1.00 1.46 H new ATOM 0 HD3 ARG A 29 -8.187 9.384 -3.944 1.00 1.46 H new ATOM 0 HE ARG A 29 -8.608 8.401 -6.552 1.00 2.22 H new ATOM 0 HH11 ARG A 29 -10.432 10.162 -4.143 1.00 2.95 H new ATOM 0 HH12 ARG A 29 -11.357 11.081 -5.336 1.00 2.95 H new ATOM 0 HH21 ARG A 29 -9.787 9.580 -8.076 1.00 3.73 H new ATOM 0 HH22 ARG A 29 -10.995 10.754 -7.543 1.00 3.73 H new ATOM 443 N GLU A 30 -10.358 3.328 -4.079 1.00 0.21 N ATOM 444 CA GLU A 30 -11.341 2.312 -4.548 1.00 0.28 C ATOM 445 C GLU A 30 -12.511 2.236 -3.565 1.00 0.27 C ATOM 446 O GLU A 30 -13.651 2.132 -3.963 1.00 0.33 O ATOM 447 CB GLU A 30 -10.654 0.942 -4.647 1.00 0.37 C ATOM 448 CG GLU A 30 -11.656 -0.123 -5.143 1.00 0.60 C ATOM 449 CD GLU A 30 -12.375 -0.772 -3.955 1.00 0.64 C ATOM 450 OE1 GLU A 30 -11.697 -1.353 -3.125 1.00 1.39 O ATOM 451 OE2 GLU A 30 -13.589 -0.679 -3.900 1.00 1.33 O ATOM 0 H GLU A 30 -9.419 2.975 -3.894 1.00 0.21 H new ATOM 0 HA GLU A 30 -11.718 2.598 -5.530 1.00 0.28 H new ATOM 0 HB2 GLU A 30 -9.807 1.001 -5.330 1.00 0.37 H new ATOM 0 HB3 GLU A 30 -10.259 0.654 -3.673 1.00 0.37 H new ATOM 0 HG2 GLU A 30 -12.385 0.337 -5.811 1.00 0.60 H new ATOM 0 HG3 GLU A 30 -11.131 -0.885 -5.720 1.00 0.60 H new ATOM 458 N LEU A 31 -12.247 2.299 -2.288 1.00 0.23 N ATOM 459 CA LEU A 31 -13.365 2.240 -1.298 1.00 0.28 C ATOM 460 C LEU A 31 -14.253 3.463 -1.498 1.00 0.32 C ATOM 461 O LEU A 31 -15.462 3.399 -1.439 1.00 0.43 O ATOM 462 CB LEU A 31 -12.797 2.287 0.123 1.00 0.26 C ATOM 463 CG LEU A 31 -11.666 1.276 0.253 1.00 0.25 C ATOM 464 CD1 LEU A 31 -11.104 1.320 1.677 1.00 0.27 C ATOM 465 CD2 LEU A 31 -12.192 -0.132 -0.056 1.00 0.33 C ATOM 0 H LEU A 31 -11.313 2.388 -1.888 1.00 0.23 H new ATOM 0 HA LEU A 31 -13.931 1.319 -1.440 1.00 0.28 H new ATOM 0 HB2 LEU A 31 -12.430 3.289 0.346 1.00 0.26 H new ATOM 0 HB3 LEU A 31 -13.581 2.066 0.847 1.00 0.26 H new ATOM 0 HG LEU A 31 -10.875 1.523 -0.455 1.00 0.25 H new ATOM 0 HD11 LEU A 31 -10.294 0.596 1.771 1.00 0.27 H new ATOM 0 HD12 LEU A 31 -10.724 2.320 1.887 1.00 0.27 H new ATOM 0 HD13 LEU A 31 -11.894 1.075 2.387 1.00 0.27 H new ATOM 0 HD21 LEU A 31 -11.380 -0.853 0.038 1.00 0.33 H new ATOM 0 HD22 LEU A 31 -12.986 -0.386 0.646 1.00 0.33 H new ATOM 0 HD23 LEU A 31 -12.585 -0.159 -1.072 1.00 0.33 H new ATOM 477 N ASP A 32 -13.637 4.579 -1.728 1.00 0.28 N ATOM 478 CA ASP A 32 -14.391 5.838 -1.928 1.00 0.35 C ATOM 479 C ASP A 32 -15.325 5.699 -3.135 1.00 0.42 C ATOM 480 O ASP A 32 -16.420 6.226 -3.145 1.00 0.54 O ATOM 481 CB ASP A 32 -13.388 6.966 -2.160 1.00 0.38 C ATOM 482 CG ASP A 32 -14.129 8.296 -2.328 1.00 0.54 C ATOM 483 OD1 ASP A 32 -15.311 8.262 -2.630 1.00 1.12 O ATOM 484 OD2 ASP A 32 -13.502 9.326 -2.145 1.00 1.14 O ATOM 0 H ASP A 32 -12.623 4.675 -1.787 1.00 0.28 H new ATOM 0 HA ASP A 32 -14.998 6.059 -1.050 1.00 0.35 H new ATOM 0 HB2 ASP A 32 -12.697 7.028 -1.319 1.00 0.38 H new ATOM 0 HB3 ASP A 32 -12.792 6.757 -3.048 1.00 0.38 H new ATOM 489 N LYS A 33 -14.898 5.011 -4.158 1.00 0.38 N ATOM 490 CA LYS A 33 -15.759 4.862 -5.367 1.00 0.46 C ATOM 491 C LYS A 33 -17.078 4.171 -4.994 1.00 0.42 C ATOM 492 O LYS A 33 -18.131 4.543 -5.471 1.00 0.46 O ATOM 493 CB LYS A 33 -15.021 4.016 -6.409 1.00 0.58 C ATOM 494 CG LYS A 33 -15.798 4.023 -7.730 1.00 0.74 C ATOM 495 CD LYS A 33 -15.174 3.018 -8.705 1.00 1.34 C ATOM 496 CE LYS A 33 -13.727 3.417 -9.015 1.00 1.16 C ATOM 497 NZ LYS A 33 -13.303 2.782 -10.296 1.00 1.78 N ATOM 0 H LYS A 33 -13.992 4.546 -4.210 1.00 0.38 H new ATOM 0 HA LYS A 33 -15.977 5.849 -5.775 1.00 0.46 H new ATOM 0 HB2 LYS A 33 -14.017 4.410 -6.565 1.00 0.58 H new ATOM 0 HB3 LYS A 33 -14.910 2.994 -6.048 1.00 0.58 H new ATOM 0 HG2 LYS A 33 -16.842 3.768 -7.550 1.00 0.74 H new ATOM 0 HG3 LYS A 33 -15.784 5.022 -8.165 1.00 0.74 H new ATOM 0 HD2 LYS A 33 -15.199 2.017 -8.274 1.00 1.34 H new ATOM 0 HD3 LYS A 33 -15.756 2.983 -9.626 1.00 1.34 H new ATOM 0 HE2 LYS A 33 -13.645 4.501 -9.089 1.00 1.16 H new ATOM 0 HE3 LYS A 33 -13.069 3.102 -8.205 1.00 1.16 H new ATOM 0 HZ1 LYS A 33 -12.321 3.051 -10.509 1.00 1.78 H new ATOM 0 HZ2 LYS A 33 -13.367 1.748 -10.209 1.00 1.78 H new ATOM 0 HZ3 LYS A 33 -13.925 3.104 -11.065 1.00 1.78 H new ATOM 511 N TYR A 34 -17.040 3.176 -4.147 1.00 0.36 N ATOM 512 CA TYR A 34 -18.309 2.484 -3.761 1.00 0.37 C ATOM 513 C TYR A 34 -18.993 3.262 -2.634 1.00 0.33 C ATOM 514 O TYR A 34 -20.139 3.021 -2.309 1.00 0.55 O ATOM 515 CB TYR A 34 -18.002 1.060 -3.291 1.00 0.40 C ATOM 516 CG TYR A 34 -17.539 0.228 -4.463 1.00 0.59 C ATOM 517 CD1 TYR A 34 -16.179 0.168 -4.777 1.00 1.03 C ATOM 518 CD2 TYR A 34 -18.466 -0.480 -5.237 1.00 1.10 C ATOM 519 CE1 TYR A 34 -15.740 -0.598 -5.861 1.00 1.16 C ATOM 520 CE2 TYR A 34 -18.029 -1.248 -6.325 1.00 1.25 C ATOM 521 CZ TYR A 34 -16.665 -1.307 -6.637 1.00 0.99 C ATOM 522 OH TYR A 34 -16.232 -2.062 -7.707 1.00 1.20 O ATOM 0 H TYR A 34 -16.194 2.814 -3.708 1.00 0.36 H new ATOM 0 HA TYR A 34 -18.972 2.439 -4.625 1.00 0.37 H new ATOM 0 HB2 TYR A 34 -17.233 1.079 -2.519 1.00 0.40 H new ATOM 0 HB3 TYR A 34 -18.891 0.614 -2.844 1.00 0.40 H new ATOM 0 HD1 TYR A 34 -15.464 0.715 -4.180 1.00 1.03 H new ATOM 0 HD2 TYR A 34 -19.518 -0.434 -4.996 1.00 1.10 H new ATOM 0 HE1 TYR A 34 -14.688 -0.643 -6.100 1.00 1.16 H new ATOM 0 HE2 TYR A 34 -18.744 -1.794 -6.923 1.00 1.25 H new ATOM 0 HH TYR A 34 -17.001 -2.490 -8.138 1.00 1.20 H new ATOM 532 N GLY A 35 -18.305 4.200 -2.041 1.00 0.24 N ATOM 533 CA GLY A 35 -18.923 5.000 -0.943 1.00 0.31 C ATOM 534 C GLY A 35 -18.895 4.216 0.373 1.00 0.31 C ATOM 535 O GLY A 35 -19.615 4.525 1.301 1.00 0.36 O ATOM 0 H GLY A 35 -17.342 4.447 -2.269 1.00 0.24 H new ATOM 0 HA2 GLY A 35 -18.386 5.941 -0.824 1.00 0.31 H new ATOM 0 HA3 GLY A 35 -19.952 5.251 -1.202 1.00 0.31 H new ATOM 539 N VAL A 36 -18.070 3.207 0.468 1.00 0.33 N ATOM 540 CA VAL A 36 -18.010 2.418 1.735 1.00 0.38 C ATOM 541 C VAL A 36 -17.798 3.375 2.915 1.00 0.42 C ATOM 542 O VAL A 36 -17.457 4.528 2.735 1.00 0.45 O ATOM 543 CB VAL A 36 -16.854 1.408 1.671 1.00 0.41 C ATOM 544 CG1 VAL A 36 -17.079 0.298 2.700 1.00 0.71 C ATOM 545 CG2 VAL A 36 -16.789 0.792 0.270 1.00 0.66 C ATOM 0 H VAL A 36 -17.439 2.896 -0.271 1.00 0.33 H new ATOM 0 HA VAL A 36 -18.945 1.874 1.868 1.00 0.38 H new ATOM 0 HB VAL A 36 -15.918 1.922 1.890 1.00 0.41 H new ATOM 0 HG11 VAL A 36 -16.257 -0.416 2.651 1.00 0.71 H new ATOM 0 HG12 VAL A 36 -17.124 0.732 3.699 1.00 0.71 H new ATOM 0 HG13 VAL A 36 -18.017 -0.214 2.484 1.00 0.71 H new ATOM 0 HG21 VAL A 36 -15.969 0.076 0.225 1.00 0.66 H new ATOM 0 HG22 VAL A 36 -17.728 0.283 0.053 1.00 0.66 H new ATOM 0 HG23 VAL A 36 -16.624 1.579 -0.466 1.00 0.66 H new ATOM 555 N SER A 37 -18.001 2.909 4.117 1.00 0.55 N ATOM 556 CA SER A 37 -17.817 3.794 5.305 1.00 0.64 C ATOM 557 C SER A 37 -16.371 4.299 5.354 1.00 0.50 C ATOM 558 O SER A 37 -15.484 3.730 4.749 1.00 0.93 O ATOM 559 CB SER A 37 -18.126 3.005 6.579 1.00 0.96 C ATOM 560 OG SER A 37 -17.093 2.054 6.804 1.00 1.56 O ATOM 0 H SER A 37 -18.287 1.953 4.329 1.00 0.55 H new ATOM 0 HA SER A 37 -18.493 4.646 5.230 1.00 0.64 H new ATOM 0 HB2 SER A 37 -18.205 3.682 7.430 1.00 0.96 H new ATOM 0 HB3 SER A 37 -19.087 2.500 6.484 1.00 0.96 H new ATOM 0 HG SER A 37 -17.111 1.378 6.095 1.00 1.56 H new ATOM 566 N ASP A 38 -16.130 5.370 6.065 1.00 0.43 N ATOM 567 CA ASP A 38 -14.746 5.922 6.147 1.00 0.37 C ATOM 568 C ASP A 38 -13.931 5.136 7.178 1.00 0.54 C ATOM 569 O ASP A 38 -12.771 5.401 7.394 1.00 1.41 O ATOM 570 CB ASP A 38 -14.807 7.394 6.565 1.00 0.53 C ATOM 571 CG ASP A 38 -15.384 7.503 7.978 1.00 1.52 C ATOM 572 OD1 ASP A 38 -16.508 7.071 8.174 1.00 2.35 O ATOM 573 OD2 ASP A 38 -14.692 8.021 8.841 1.00 2.16 O ATOM 0 H ASP A 38 -16.833 5.886 6.593 1.00 0.43 H new ATOM 0 HA ASP A 38 -14.269 5.837 5.170 1.00 0.37 H new ATOM 0 HB2 ASP A 38 -13.810 7.833 6.534 1.00 0.53 H new ATOM 0 HB3 ASP A 38 -15.425 7.956 5.865 1.00 0.53 H new ATOM 578 N TYR A 39 -14.524 4.172 7.815 1.00 0.42 N ATOM 579 CA TYR A 39 -13.767 3.375 8.823 1.00 0.33 C ATOM 580 C TYR A 39 -12.724 2.496 8.114 1.00 0.25 C ATOM 581 O TYR A 39 -11.621 2.315 8.591 1.00 0.26 O ATOM 582 CB TYR A 39 -14.749 2.492 9.602 1.00 0.44 C ATOM 583 CG TYR A 39 -13.984 1.495 10.440 1.00 0.57 C ATOM 584 CD1 TYR A 39 -13.613 0.270 9.877 1.00 1.35 C ATOM 585 CD2 TYR A 39 -13.645 1.789 11.767 1.00 1.19 C ATOM 586 CE1 TYR A 39 -12.903 -0.663 10.635 1.00 1.51 C ATOM 587 CE2 TYR A 39 -12.934 0.853 12.528 1.00 1.30 C ATOM 588 CZ TYR A 39 -12.562 -0.374 11.962 1.00 1.02 C ATOM 589 OH TYR A 39 -11.861 -1.296 12.710 1.00 1.27 O ATOM 0 H TYR A 39 -15.498 3.898 7.685 1.00 0.42 H new ATOM 0 HA TYR A 39 -13.253 4.046 9.511 1.00 0.33 H new ATOM 0 HB2 TYR A 39 -15.380 3.110 10.241 1.00 0.44 H new ATOM 0 HB3 TYR A 39 -15.410 1.969 8.911 1.00 0.44 H new ATOM 0 HD1 TYR A 39 -13.876 0.045 8.854 1.00 1.35 H new ATOM 0 HD2 TYR A 39 -13.931 2.735 12.202 1.00 1.19 H new ATOM 0 HE1 TYR A 39 -12.617 -1.608 10.198 1.00 1.51 H new ATOM 0 HE2 TYR A 39 -12.672 1.077 13.552 1.00 1.30 H new ATOM 0 HH TYR A 39 -11.705 -0.938 13.609 1.00 1.27 H new ATOM 599 N TYR A 40 -13.081 1.927 6.998 1.00 0.25 N ATOM 600 CA TYR A 40 -12.140 1.029 6.263 1.00 0.23 C ATOM 601 C TYR A 40 -10.922 1.795 5.726 1.00 0.19 C ATOM 602 O TYR A 40 -9.828 1.269 5.698 1.00 0.19 O ATOM 603 CB TYR A 40 -12.874 0.386 5.085 1.00 0.29 C ATOM 604 CG TYR A 40 -13.970 -0.515 5.598 1.00 0.29 C ATOM 605 CD1 TYR A 40 -13.678 -1.829 5.984 1.00 0.66 C ATOM 606 CD2 TYR A 40 -15.281 -0.036 5.686 1.00 0.80 C ATOM 607 CE1 TYR A 40 -14.697 -2.662 6.459 1.00 0.76 C ATOM 608 CE2 TYR A 40 -16.301 -0.868 6.159 1.00 0.94 C ATOM 609 CZ TYR A 40 -16.010 -2.182 6.545 1.00 0.70 C ATOM 610 OH TYR A 40 -17.017 -3.004 7.012 1.00 0.93 O ATOM 0 H TYR A 40 -13.993 2.045 6.557 1.00 0.25 H new ATOM 0 HA TYR A 40 -11.787 0.272 6.963 1.00 0.23 H new ATOM 0 HB2 TYR A 40 -13.296 1.158 4.442 1.00 0.29 H new ATOM 0 HB3 TYR A 40 -12.174 -0.187 4.477 1.00 0.29 H new ATOM 0 HD1 TYR A 40 -12.666 -2.200 5.915 1.00 0.66 H new ATOM 0 HD2 TYR A 40 -15.506 0.977 5.388 1.00 0.80 H new ATOM 0 HE1 TYR A 40 -14.471 -3.675 6.759 1.00 0.76 H new ATOM 0 HE2 TYR A 40 -17.313 -0.497 6.226 1.00 0.94 H new ATOM 0 HH TYR A 40 -17.866 -2.515 7.009 1.00 0.93 H new ATOM 620 N LYS A 41 -11.079 3.014 5.280 1.00 0.18 N ATOM 621 CA LYS A 41 -9.899 3.742 4.736 1.00 0.17 C ATOM 622 C LYS A 41 -8.849 3.855 5.837 1.00 0.16 C ATOM 623 O LYS A 41 -7.667 3.703 5.604 1.00 0.17 O ATOM 624 CB LYS A 41 -10.319 5.133 4.214 1.00 0.22 C ATOM 625 CG LYS A 41 -10.370 6.161 5.350 1.00 0.79 C ATOM 626 CD LYS A 41 -11.170 7.388 4.901 1.00 1.17 C ATOM 627 CE LYS A 41 -10.452 8.071 3.734 1.00 1.68 C ATOM 628 NZ LYS A 41 -11.009 9.442 3.543 1.00 2.14 N ATOM 0 H LYS A 41 -11.959 3.529 5.269 1.00 0.18 H new ATOM 0 HA LYS A 41 -9.476 3.195 3.893 1.00 0.17 H new ATOM 0 HB2 LYS A 41 -9.615 5.465 3.451 1.00 0.22 H new ATOM 0 HB3 LYS A 41 -11.297 5.065 3.738 1.00 0.22 H new ATOM 0 HG2 LYS A 41 -10.830 5.718 6.233 1.00 0.79 H new ATOM 0 HG3 LYS A 41 -9.359 6.457 5.631 1.00 0.79 H new ATOM 0 HD2 LYS A 41 -12.174 7.089 4.599 1.00 1.17 H new ATOM 0 HD3 LYS A 41 -11.281 8.086 5.731 1.00 1.17 H new ATOM 0 HE2 LYS A 41 -9.382 8.126 3.933 1.00 1.68 H new ATOM 0 HE3 LYS A 41 -10.577 7.486 2.823 1.00 1.68 H new ATOM 0 HZ1 LYS A 41 -10.522 9.907 2.750 1.00 2.14 H new ATOM 0 HZ2 LYS A 41 -12.026 9.378 3.335 1.00 2.14 H new ATOM 0 HZ3 LYS A 41 -10.868 9.998 4.410 1.00 2.14 H new ATOM 642 N ASN A 42 -9.276 4.107 7.042 1.00 0.19 N ATOM 643 CA ASN A 42 -8.307 4.214 8.156 1.00 0.21 C ATOM 644 C ASN A 42 -7.568 2.880 8.289 1.00 0.18 C ATOM 645 O ASN A 42 -6.376 2.834 8.512 1.00 0.19 O ATOM 646 CB ASN A 42 -9.051 4.530 9.457 1.00 0.25 C ATOM 647 CG ASN A 42 -9.591 5.960 9.398 1.00 0.32 C ATOM 648 OD1 ASN A 42 -10.750 6.195 9.676 1.00 1.12 O ATOM 649 ND2 ASN A 42 -8.796 6.932 9.041 1.00 1.16 N ATOM 0 H ASN A 42 -10.254 4.243 7.299 1.00 0.19 H new ATOM 0 HA ASN A 42 -7.594 5.014 7.957 1.00 0.21 H new ATOM 0 HB2 ASN A 42 -9.870 3.826 9.601 1.00 0.25 H new ATOM 0 HB3 ASN A 42 -8.381 4.417 10.309 1.00 0.25 H new ATOM 0 HD21 ASN A 42 -9.148 7.888 8.996 1.00 1.16 H new ATOM 0 HD22 ASN A 42 -7.823 6.735 8.808 1.00 1.16 H new ATOM 656 N LEU A 43 -8.278 1.795 8.134 1.00 0.16 N ATOM 657 CA LEU A 43 -7.637 0.453 8.229 1.00 0.16 C ATOM 658 C LEU A 43 -6.551 0.338 7.157 1.00 0.14 C ATOM 659 O LEU A 43 -5.492 -0.212 7.390 1.00 0.17 O ATOM 660 CB LEU A 43 -8.701 -0.634 8.029 1.00 0.17 C ATOM 661 CG LEU A 43 -8.069 -2.031 8.120 1.00 0.20 C ATOM 662 CD1 LEU A 43 -7.400 -2.233 9.490 1.00 0.63 C ATOM 663 CD2 LEU A 43 -9.166 -3.084 7.926 1.00 0.63 C ATOM 0 H LEU A 43 -9.280 1.781 7.945 1.00 0.16 H new ATOM 0 HA LEU A 43 -7.182 0.325 9.211 1.00 0.16 H new ATOM 0 HB2 LEU A 43 -9.480 -0.531 8.784 1.00 0.17 H new ATOM 0 HB3 LEU A 43 -9.180 -0.508 7.058 1.00 0.17 H new ATOM 0 HG LEU A 43 -7.309 -2.131 7.345 1.00 0.20 H new ATOM 0 HD11 LEU A 43 -6.958 -3.228 9.536 1.00 0.63 H new ATOM 0 HD12 LEU A 43 -6.621 -1.483 9.629 1.00 0.63 H new ATOM 0 HD13 LEU A 43 -8.146 -2.131 10.278 1.00 0.63 H new ATOM 0 HD21 LEU A 43 -8.729 -4.081 7.989 1.00 0.63 H new ATOM 0 HD22 LEU A 43 -9.922 -2.970 8.703 1.00 0.63 H new ATOM 0 HD23 LEU A 43 -9.629 -2.952 6.948 1.00 0.63 H new ATOM 675 N ILE A 44 -6.802 0.852 5.984 1.00 0.13 N ATOM 676 CA ILE A 44 -5.780 0.767 4.902 1.00 0.13 C ATOM 677 C ILE A 44 -4.515 1.484 5.380 1.00 0.14 C ATOM 678 O ILE A 44 -3.408 1.038 5.151 1.00 0.15 O ATOM 679 CB ILE A 44 -6.301 1.478 3.643 1.00 0.16 C ATOM 680 CG1 ILE A 44 -7.608 0.831 3.152 1.00 0.33 C ATOM 681 CG2 ILE A 44 -5.250 1.389 2.535 1.00 0.14 C ATOM 682 CD1 ILE A 44 -7.446 -0.683 3.002 1.00 0.38 C ATOM 0 H ILE A 44 -7.668 1.326 5.728 1.00 0.13 H new ATOM 0 HA ILE A 44 -5.571 -0.277 4.671 1.00 0.13 H new ATOM 0 HB ILE A 44 -6.497 2.521 3.891 1.00 0.16 H new ATOM 0 HG12 ILE A 44 -8.412 1.047 3.856 1.00 0.33 H new ATOM 0 HG13 ILE A 44 -7.897 1.266 2.195 1.00 0.33 H new ATOM 0 HG21 ILE A 44 -5.619 1.893 1.642 1.00 0.14 H new ATOM 0 HG22 ILE A 44 -4.329 1.868 2.868 1.00 0.14 H new ATOM 0 HG23 ILE A 44 -5.052 0.342 2.305 1.00 0.14 H new ATOM 0 HD11 ILE A 44 -8.384 -1.117 2.654 1.00 0.38 H new ATOM 0 HD12 ILE A 44 -6.658 -0.895 2.279 1.00 0.38 H new ATOM 0 HD13 ILE A 44 -7.181 -1.118 3.966 1.00 0.38 H new ATOM 694 N ASN A 45 -4.678 2.592 6.046 1.00 0.15 N ATOM 695 CA ASN A 45 -3.502 3.352 6.552 1.00 0.19 C ATOM 696 C ASN A 45 -2.605 2.429 7.386 1.00 0.20 C ATOM 697 O ASN A 45 -1.421 2.663 7.528 1.00 0.28 O ATOM 698 CB ASN A 45 -3.993 4.510 7.428 1.00 0.22 C ATOM 699 CG ASN A 45 -2.831 5.459 7.732 1.00 0.65 C ATOM 700 OD1 ASN A 45 -1.820 5.435 7.058 1.00 1.46 O ATOM 701 ND2 ASN A 45 -2.934 6.299 8.724 1.00 0.94 N ATOM 0 H ASN A 45 -5.584 3.007 6.263 1.00 0.15 H new ATOM 0 HA ASN A 45 -2.931 3.740 5.709 1.00 0.19 H new ATOM 0 HB2 ASN A 45 -4.792 5.050 6.919 1.00 0.22 H new ATOM 0 HB3 ASN A 45 -4.411 4.123 8.357 1.00 0.22 H new ATOM 0 HD21 ASN A 45 -2.166 6.936 8.935 1.00 0.94 H new ATOM 0 HD22 ASN A 45 -3.783 6.319 9.289 1.00 0.94 H new ATOM 708 N ASN A 46 -3.162 1.395 7.960 1.00 0.17 N ATOM 709 CA ASN A 46 -2.346 0.470 8.808 1.00 0.22 C ATOM 710 C ASN A 46 -1.745 -0.666 7.968 1.00 0.24 C ATOM 711 O ASN A 46 -1.195 -1.607 8.503 1.00 0.27 O ATOM 712 CB ASN A 46 -3.240 -0.128 9.896 1.00 0.24 C ATOM 713 CG ASN A 46 -3.692 0.979 10.848 1.00 0.41 C ATOM 714 OD1 ASN A 46 -4.855 1.069 11.188 1.00 1.10 O ATOM 715 ND2 ASN A 46 -2.815 1.835 11.294 1.00 1.22 N ATOM 0 H ASN A 46 -4.149 1.149 7.879 1.00 0.17 H new ATOM 0 HA ASN A 46 -1.529 1.038 9.253 1.00 0.22 H new ATOM 0 HB2 ASN A 46 -4.107 -0.611 9.445 1.00 0.24 H new ATOM 0 HB3 ASN A 46 -2.697 -0.897 10.446 1.00 0.24 H new ATOM 0 HD21 ASN A 46 -3.106 2.579 11.928 1.00 1.22 H new ATOM 0 HD22 ASN A 46 -1.838 1.760 11.009 1.00 1.22 H new ATOM 722 N ALA A 47 -1.840 -0.602 6.665 1.00 0.24 N ATOM 723 CA ALA A 47 -1.261 -1.702 5.833 1.00 0.30 C ATOM 724 C ALA A 47 0.248 -1.800 6.084 1.00 0.51 C ATOM 725 O ALA A 47 0.952 -0.809 6.094 1.00 1.49 O ATOM 726 CB ALA A 47 -1.520 -1.428 4.348 1.00 0.21 C ATOM 0 H ALA A 47 -2.287 0.153 6.145 1.00 0.24 H new ATOM 0 HA ALA A 47 -1.735 -2.644 6.109 1.00 0.30 H new ATOM 0 HB1 ALA A 47 -1.095 -2.234 3.750 1.00 0.21 H new ATOM 0 HB2 ALA A 47 -2.594 -1.372 4.170 1.00 0.21 H new ATOM 0 HB3 ALA A 47 -1.056 -0.483 4.066 1.00 0.21 H new ATOM 732 N LYS A 48 0.749 -2.995 6.295 1.00 0.60 N ATOM 733 CA LYS A 48 2.213 -3.174 6.559 1.00 0.53 C ATOM 734 C LYS A 48 2.935 -3.685 5.305 1.00 0.42 C ATOM 735 O LYS A 48 4.137 -3.554 5.181 1.00 0.51 O ATOM 736 CB LYS A 48 2.388 -4.181 7.699 1.00 0.68 C ATOM 737 CG LYS A 48 1.646 -5.477 7.363 1.00 1.13 C ATOM 738 CD LYS A 48 1.824 -6.478 8.507 1.00 1.72 C ATOM 739 CE LYS A 48 1.103 -7.784 8.164 1.00 2.29 C ATOM 740 NZ LYS A 48 1.738 -8.407 6.968 1.00 2.97 N ATOM 0 H LYS A 48 0.204 -3.857 6.296 1.00 0.60 H new ATOM 0 HA LYS A 48 2.646 -2.212 6.834 1.00 0.53 H new ATOM 0 HB2 LYS A 48 3.447 -4.387 7.855 1.00 0.68 H new ATOM 0 HB3 LYS A 48 2.004 -3.762 8.629 1.00 0.68 H new ATOM 0 HG2 LYS A 48 0.587 -5.272 7.206 1.00 1.13 H new ATOM 0 HG3 LYS A 48 2.030 -5.898 6.434 1.00 1.13 H new ATOM 0 HD2 LYS A 48 2.884 -6.669 8.675 1.00 1.72 H new ATOM 0 HD3 LYS A 48 1.425 -6.063 9.432 1.00 1.72 H new ATOM 0 HE2 LYS A 48 1.148 -8.469 9.011 1.00 2.29 H new ATOM 0 HE3 LYS A 48 0.049 -7.588 7.968 1.00 2.29 H new ATOM 0 HZ1 LYS A 48 1.496 -9.418 6.933 1.00 2.97 H new ATOM 0 HZ2 LYS A 48 1.391 -7.938 6.107 1.00 2.97 H new ATOM 0 HZ3 LYS A 48 2.771 -8.300 7.028 1.00 2.97 H new ATOM 754 N THR A 49 2.222 -4.273 4.375 1.00 0.35 N ATOM 755 CA THR A 49 2.879 -4.798 3.133 1.00 0.42 C ATOM 756 C THR A 49 1.998 -4.512 1.915 1.00 0.62 C ATOM 757 O THR A 49 0.791 -4.415 2.016 1.00 1.59 O ATOM 758 CB THR A 49 3.078 -6.309 3.264 1.00 0.45 C ATOM 759 OG1 THR A 49 1.863 -6.911 3.691 1.00 0.57 O ATOM 760 CG2 THR A 49 4.187 -6.601 4.278 1.00 0.48 C ATOM 0 H THR A 49 1.213 -4.413 4.421 1.00 0.35 H new ATOM 0 HA THR A 49 3.843 -4.306 3.005 1.00 0.42 H new ATOM 0 HB THR A 49 3.365 -6.721 2.297 1.00 0.45 H new ATOM 0 HG1 THR A 49 1.989 -7.879 3.774 1.00 0.57 H new ATOM 0 HG21 THR A 49 4.324 -7.679 4.367 1.00 0.48 H new ATOM 0 HG22 THR A 49 5.117 -6.143 3.942 1.00 0.48 H new ATOM 0 HG23 THR A 49 3.910 -6.189 5.249 1.00 0.48 H new ATOM 768 N VAL A 50 2.597 -4.383 0.762 1.00 0.44 N ATOM 769 CA VAL A 50 1.803 -4.109 -0.470 1.00 0.33 C ATOM 770 C VAL A 50 0.912 -5.315 -0.782 1.00 0.37 C ATOM 771 O VAL A 50 -0.240 -5.172 -1.135 1.00 0.40 O ATOM 772 CB VAL A 50 2.752 -3.889 -1.640 1.00 0.42 C ATOM 773 CG1 VAL A 50 1.947 -3.548 -2.894 1.00 0.47 C ATOM 774 CG2 VAL A 50 3.716 -2.749 -1.313 1.00 0.44 C ATOM 0 H VAL A 50 3.604 -4.456 0.620 1.00 0.44 H new ATOM 0 HA VAL A 50 1.188 -3.223 -0.314 1.00 0.33 H new ATOM 0 HB VAL A 50 3.325 -4.799 -1.819 1.00 0.42 H new ATOM 0 HG11 VAL A 50 2.627 -3.391 -3.731 1.00 0.47 H new ATOM 0 HG12 VAL A 50 1.270 -4.370 -3.126 1.00 0.47 H new ATOM 0 HG13 VAL A 50 1.370 -2.640 -2.720 1.00 0.47 H new ATOM 0 HG21 VAL A 50 4.394 -2.594 -2.152 1.00 0.44 H new ATOM 0 HG22 VAL A 50 3.150 -1.835 -1.130 1.00 0.44 H new ATOM 0 HG23 VAL A 50 4.292 -3.004 -0.423 1.00 0.44 H new ATOM 784 N GLU A 51 1.439 -6.503 -0.653 1.00 0.43 N ATOM 785 CA GLU A 51 0.618 -7.711 -0.944 1.00 0.53 C ATOM 786 C GLU A 51 -0.580 -7.706 -0.002 1.00 0.49 C ATOM 787 O GLU A 51 -1.689 -8.035 -0.377 1.00 0.62 O ATOM 788 CB GLU A 51 1.457 -8.970 -0.713 1.00 0.66 C ATOM 789 CG GLU A 51 2.528 -9.075 -1.800 1.00 1.57 C ATOM 790 CD GLU A 51 3.367 -10.333 -1.571 1.00 1.95 C ATOM 791 OE1 GLU A 51 3.217 -10.937 -0.523 1.00 2.64 O ATOM 792 OE2 GLU A 51 4.145 -10.671 -2.448 1.00 2.14 O ATOM 0 H GLU A 51 2.398 -6.688 -0.360 1.00 0.43 H new ATOM 0 HA GLU A 51 0.281 -7.702 -1.981 1.00 0.53 H new ATOM 0 HB2 GLU A 51 1.925 -8.933 0.271 1.00 0.66 H new ATOM 0 HB3 GLU A 51 0.819 -9.853 -0.730 1.00 0.66 H new ATOM 0 HG2 GLU A 51 2.060 -9.111 -2.784 1.00 1.57 H new ATOM 0 HG3 GLU A 51 3.166 -8.192 -1.783 1.00 1.57 H new ATOM 799 N GLY A 52 -0.360 -7.318 1.219 1.00 0.40 N ATOM 800 CA GLY A 52 -1.476 -7.265 2.196 1.00 0.41 C ATOM 801 C GLY A 52 -2.526 -6.261 1.712 1.00 0.31 C ATOM 802 O GLY A 52 -3.709 -6.449 1.914 1.00 0.35 O ATOM 0 H GLY A 52 0.549 -7.034 1.584 1.00 0.40 H new ATOM 0 HA2 GLY A 52 -1.924 -8.252 2.307 1.00 0.41 H new ATOM 0 HA3 GLY A 52 -1.102 -6.973 3.177 1.00 0.41 H new ATOM 806 N VAL A 53 -2.111 -5.188 1.080 1.00 0.22 N ATOM 807 CA VAL A 53 -3.116 -4.188 0.607 1.00 0.15 C ATOM 808 C VAL A 53 -4.049 -4.850 -0.414 1.00 0.14 C ATOM 809 O VAL A 53 -5.253 -4.759 -0.311 1.00 0.17 O ATOM 810 CB VAL A 53 -2.401 -2.992 -0.048 1.00 0.14 C ATOM 811 CG1 VAL A 53 -3.424 -2.092 -0.751 1.00 0.19 C ATOM 812 CG2 VAL A 53 -1.671 -2.182 1.025 1.00 0.14 C ATOM 0 H VAL A 53 -1.137 -4.965 0.875 1.00 0.22 H new ATOM 0 HA VAL A 53 -3.696 -3.832 1.458 1.00 0.15 H new ATOM 0 HB VAL A 53 -1.684 -3.364 -0.780 1.00 0.14 H new ATOM 0 HG11 VAL A 53 -2.910 -1.248 -1.212 1.00 0.19 H new ATOM 0 HG12 VAL A 53 -3.944 -2.664 -1.519 1.00 0.19 H new ATOM 0 HG13 VAL A 53 -4.146 -1.723 -0.022 1.00 0.19 H new ATOM 0 HG21 VAL A 53 -1.165 -1.336 0.561 1.00 0.14 H new ATOM 0 HG22 VAL A 53 -2.391 -1.817 1.758 1.00 0.14 H new ATOM 0 HG23 VAL A 53 -0.936 -2.815 1.522 1.00 0.14 H new ATOM 822 N LYS A 54 -3.505 -5.515 -1.396 1.00 0.18 N ATOM 823 CA LYS A 54 -4.367 -6.171 -2.424 1.00 0.21 C ATOM 824 C LYS A 54 -5.286 -7.214 -1.774 1.00 0.20 C ATOM 825 O LYS A 54 -6.461 -7.287 -2.070 1.00 0.21 O ATOM 826 CB LYS A 54 -3.479 -6.848 -3.479 1.00 0.26 C ATOM 827 CG LYS A 54 -4.352 -7.515 -4.578 1.00 0.30 C ATOM 828 CD LYS A 54 -4.399 -9.043 -4.383 1.00 0.78 C ATOM 829 CE LYS A 54 -3.151 -9.682 -5.001 1.00 1.14 C ATOM 830 NZ LYS A 54 -3.165 -11.154 -4.758 1.00 1.73 N ATOM 0 H LYS A 54 -2.501 -5.633 -1.532 1.00 0.18 H new ATOM 0 HA LYS A 54 -4.988 -5.411 -2.898 1.00 0.21 H new ATOM 0 HB2 LYS A 54 -2.815 -6.111 -3.931 1.00 0.26 H new ATOM 0 HB3 LYS A 54 -2.847 -7.598 -3.004 1.00 0.26 H new ATOM 0 HG2 LYS A 54 -5.362 -7.108 -4.544 1.00 0.30 H new ATOM 0 HG3 LYS A 54 -3.947 -7.281 -5.563 1.00 0.30 H new ATOM 0 HD2 LYS A 54 -4.454 -9.282 -3.321 1.00 0.78 H new ATOM 0 HD3 LYS A 54 -5.296 -9.451 -4.848 1.00 0.78 H new ATOM 0 HE2 LYS A 54 -3.121 -9.481 -6.072 1.00 1.14 H new ATOM 0 HE3 LYS A 54 -2.253 -9.241 -4.568 1.00 1.14 H new ATOM 0 HZ1 LYS A 54 -2.316 -11.583 -5.179 1.00 1.73 H new ATOM 0 HZ2 LYS A 54 -3.174 -11.337 -3.734 1.00 1.73 H new ATOM 0 HZ3 LYS A 54 -4.014 -11.569 -5.191 1.00 1.73 H new ATOM 844 N ALA A 55 -4.759 -8.029 -0.901 1.00 0.22 N ATOM 845 CA ALA A 55 -5.601 -9.076 -0.243 1.00 0.23 C ATOM 846 C ALA A 55 -6.591 -8.426 0.723 1.00 0.20 C ATOM 847 O ALA A 55 -7.642 -8.965 1.007 1.00 0.19 O ATOM 848 CB ALA A 55 -4.699 -10.038 0.532 1.00 0.30 C ATOM 0 H ALA A 55 -3.781 -8.017 -0.613 1.00 0.22 H new ATOM 0 HA ALA A 55 -6.154 -9.620 -1.009 1.00 0.23 H new ATOM 0 HB1 ALA A 55 -5.310 -10.802 1.013 1.00 0.30 H new ATOM 0 HB2 ALA A 55 -3.998 -10.513 -0.155 1.00 0.30 H new ATOM 0 HB3 ALA A 55 -4.145 -9.486 1.291 1.00 0.30 H new ATOM 854 N LEU A 56 -6.261 -7.280 1.236 1.00 0.20 N ATOM 855 CA LEU A 56 -7.172 -6.598 2.193 1.00 0.21 C ATOM 856 C LEU A 56 -8.417 -6.096 1.462 1.00 0.18 C ATOM 857 O LEU A 56 -9.518 -6.176 1.960 1.00 0.19 O ATOM 858 CB LEU A 56 -6.430 -5.448 2.863 1.00 0.26 C ATOM 859 CG LEU A 56 -7.357 -4.694 3.828 1.00 0.30 C ATOM 860 CD1 LEU A 56 -7.950 -5.656 4.870 1.00 0.34 C ATOM 861 CD2 LEU A 56 -6.539 -3.617 4.542 1.00 0.46 C ATOM 0 H LEU A 56 -5.394 -6.781 1.034 1.00 0.20 H new ATOM 0 HA LEU A 56 -7.493 -7.301 2.961 1.00 0.21 H new ATOM 0 HB2 LEU A 56 -5.567 -5.833 3.406 1.00 0.26 H new ATOM 0 HB3 LEU A 56 -6.050 -4.763 2.105 1.00 0.26 H new ATOM 0 HG LEU A 56 -8.176 -4.245 3.266 1.00 0.30 H new ATOM 0 HD11 LEU A 56 -8.604 -5.103 5.545 1.00 0.34 H new ATOM 0 HD12 LEU A 56 -8.524 -6.432 4.364 1.00 0.34 H new ATOM 0 HD13 LEU A 56 -7.144 -6.115 5.442 1.00 0.34 H new ATOM 0 HD21 LEU A 56 -7.181 -3.070 5.232 1.00 0.46 H new ATOM 0 HD22 LEU A 56 -5.726 -4.086 5.096 1.00 0.46 H new ATOM 0 HD23 LEU A 56 -6.126 -2.927 3.807 1.00 0.46 H new ATOM 873 N ILE A 57 -8.268 -5.578 0.283 1.00 0.16 N ATOM 874 CA ILE A 57 -9.471 -5.108 -0.450 1.00 0.17 C ATOM 875 C ILE A 57 -10.240 -6.339 -0.927 1.00 0.17 C ATOM 876 O ILE A 57 -11.453 -6.375 -0.918 1.00 0.20 O ATOM 877 CB ILE A 57 -9.065 -4.273 -1.665 1.00 0.18 C ATOM 878 CG1 ILE A 57 -8.088 -3.167 -1.240 1.00 0.19 C ATOM 879 CG2 ILE A 57 -10.309 -3.630 -2.282 1.00 0.23 C ATOM 880 CD1 ILE A 57 -8.650 -2.387 -0.047 1.00 0.21 C ATOM 0 H ILE A 57 -7.379 -5.459 -0.202 1.00 0.16 H new ATOM 0 HA ILE A 57 -10.084 -4.491 0.207 1.00 0.17 H new ATOM 0 HB ILE A 57 -8.582 -4.922 -2.395 1.00 0.18 H new ATOM 0 HG12 ILE A 57 -7.126 -3.605 -0.975 1.00 0.19 H new ATOM 0 HG13 ILE A 57 -7.911 -2.489 -2.075 1.00 0.19 H new ATOM 0 HG21 ILE A 57 -10.019 -3.035 -3.148 1.00 0.23 H new ATOM 0 HG22 ILE A 57 -11.005 -4.409 -2.593 1.00 0.23 H new ATOM 0 HG23 ILE A 57 -10.790 -2.987 -1.545 1.00 0.23 H new ATOM 0 HD11 ILE A 57 -7.946 -1.607 0.242 1.00 0.21 H new ATOM 0 HD12 ILE A 57 -9.601 -1.933 -0.325 1.00 0.21 H new ATOM 0 HD13 ILE A 57 -8.804 -3.066 0.792 1.00 0.21 H new ATOM 892 N ASP A 58 -9.528 -7.347 -1.363 1.00 0.16 N ATOM 893 CA ASP A 58 -10.204 -8.579 -1.867 1.00 0.19 C ATOM 894 C ASP A 58 -10.975 -9.274 -0.744 1.00 0.19 C ATOM 895 O ASP A 58 -12.068 -9.764 -0.948 1.00 0.22 O ATOM 896 CB ASP A 58 -9.158 -9.543 -2.424 1.00 0.21 C ATOM 897 CG ASP A 58 -8.578 -8.975 -3.719 1.00 0.50 C ATOM 898 OD1 ASP A 58 -9.222 -8.125 -4.311 1.00 1.17 O ATOM 899 OD2 ASP A 58 -7.500 -9.400 -4.097 1.00 1.11 O ATOM 0 H ASP A 58 -8.509 -7.369 -1.391 1.00 0.16 H new ATOM 0 HA ASP A 58 -10.905 -8.291 -2.650 1.00 0.19 H new ATOM 0 HB2 ASP A 58 -8.363 -9.696 -1.694 1.00 0.21 H new ATOM 0 HB3 ASP A 58 -9.610 -10.517 -2.612 1.00 0.21 H new ATOM 904 N GLU A 59 -10.428 -9.328 0.440 1.00 0.18 N ATOM 905 CA GLU A 59 -11.165 -9.999 1.542 1.00 0.21 C ATOM 906 C GLU A 59 -12.363 -9.130 1.911 1.00 0.24 C ATOM 907 O GLU A 59 -13.430 -9.617 2.227 1.00 0.30 O ATOM 908 CB GLU A 59 -10.233 -10.223 2.750 1.00 0.23 C ATOM 909 CG GLU A 59 -9.983 -8.921 3.502 1.00 0.25 C ATOM 910 CD GLU A 59 -9.023 -9.184 4.664 1.00 0.38 C ATOM 911 OE1 GLU A 59 -7.826 -9.071 4.457 1.00 0.98 O ATOM 912 OE2 GLU A 59 -9.501 -9.492 5.743 1.00 1.04 O ATOM 0 H GLU A 59 -9.517 -8.942 0.687 1.00 0.18 H new ATOM 0 HA GLU A 59 -11.518 -10.980 1.224 1.00 0.21 H new ATOM 0 HB2 GLU A 59 -10.677 -10.956 3.424 1.00 0.23 H new ATOM 0 HB3 GLU A 59 -9.284 -10.637 2.409 1.00 0.23 H new ATOM 0 HG2 GLU A 59 -9.562 -8.174 2.829 1.00 0.25 H new ATOM 0 HG3 GLU A 59 -10.924 -8.518 3.877 1.00 0.25 H new ATOM 919 N ILE A 60 -12.192 -7.837 1.859 1.00 0.23 N ATOM 920 CA ILE A 60 -13.314 -6.923 2.190 1.00 0.27 C ATOM 921 C ILE A 60 -14.373 -7.003 1.086 1.00 0.28 C ATOM 922 O ILE A 60 -15.560 -7.023 1.349 1.00 0.33 O ATOM 923 CB ILE A 60 -12.778 -5.491 2.296 1.00 0.28 C ATOM 924 CG1 ILE A 60 -11.899 -5.379 3.544 1.00 0.29 C ATOM 925 CG2 ILE A 60 -13.944 -4.501 2.400 1.00 0.33 C ATOM 926 CD1 ILE A 60 -11.097 -4.077 3.493 1.00 0.27 C ATOM 0 H ILE A 60 -11.320 -7.376 1.600 1.00 0.23 H new ATOM 0 HA ILE A 60 -13.764 -7.212 3.140 1.00 0.27 H new ATOM 0 HB ILE A 60 -12.193 -5.256 1.407 1.00 0.28 H new ATOM 0 HG12 ILE A 60 -12.519 -5.401 4.440 1.00 0.29 H new ATOM 0 HG13 ILE A 60 -11.223 -6.232 3.603 1.00 0.29 H new ATOM 0 HG21 ILE A 60 -13.554 -3.486 2.475 1.00 0.33 H new ATOM 0 HG22 ILE A 60 -14.572 -4.584 1.513 1.00 0.33 H new ATOM 0 HG23 ILE A 60 -14.536 -4.728 3.286 1.00 0.33 H new ATOM 0 HD11 ILE A 60 -10.472 -4.000 4.383 1.00 0.27 H new ATOM 0 HD12 ILE A 60 -10.466 -4.073 2.604 1.00 0.27 H new ATOM 0 HD13 ILE A 60 -11.781 -3.229 3.455 1.00 0.27 H new ATOM 938 N LEU A 61 -13.950 -7.058 -0.149 1.00 0.25 N ATOM 939 CA LEU A 61 -14.927 -7.146 -1.271 1.00 0.30 C ATOM 940 C LEU A 61 -15.600 -8.521 -1.266 1.00 0.33 C ATOM 941 O LEU A 61 -16.771 -8.646 -1.566 1.00 0.46 O ATOM 942 CB LEU A 61 -14.206 -6.923 -2.609 1.00 0.29 C ATOM 943 CG LEU A 61 -13.785 -5.454 -2.754 1.00 0.32 C ATOM 944 CD1 LEU A 61 -12.912 -5.313 -4.007 1.00 1.15 C ATOM 945 CD2 LEU A 61 -15.026 -4.544 -2.883 1.00 1.27 C ATOM 0 H LEU A 61 -12.969 -7.046 -0.429 1.00 0.25 H new ATOM 0 HA LEU A 61 -15.688 -6.376 -1.143 1.00 0.30 H new ATOM 0 HB2 LEU A 61 -13.328 -7.567 -2.668 1.00 0.29 H new ATOM 0 HB3 LEU A 61 -14.862 -7.203 -3.433 1.00 0.29 H new ATOM 0 HG LEU A 61 -13.226 -5.151 -1.868 1.00 0.32 H new ATOM 0 HD11 LEU A 61 -12.606 -4.273 -4.122 1.00 1.15 H new ATOM 0 HD12 LEU A 61 -12.028 -5.943 -3.907 1.00 1.15 H new ATOM 0 HD13 LEU A 61 -13.481 -5.623 -4.884 1.00 1.15 H new ATOM 0 HD21 LEU A 61 -14.707 -3.507 -2.985 1.00 1.27 H new ATOM 0 HD22 LEU A 61 -15.601 -4.835 -3.762 1.00 1.27 H new ATOM 0 HD23 LEU A 61 -15.647 -4.647 -1.993 1.00 1.27 H new ATOM 957 N ALA A 62 -14.876 -9.553 -0.934 1.00 0.28 N ATOM 958 CA ALA A 62 -15.489 -10.911 -0.919 1.00 0.32 C ATOM 959 C ALA A 62 -16.651 -10.934 0.075 1.00 0.37 C ATOM 960 O ALA A 62 -17.692 -11.504 -0.187 1.00 0.48 O ATOM 961 CB ALA A 62 -14.441 -11.943 -0.499 1.00 0.31 C ATOM 0 H ALA A 62 -13.891 -9.516 -0.673 1.00 0.28 H new ATOM 0 HA ALA A 62 -15.856 -11.153 -1.916 1.00 0.32 H new ATOM 0 HB1 ALA A 62 -14.891 -12.936 -0.489 1.00 0.31 H new ATOM 0 HB2 ALA A 62 -13.612 -11.928 -1.206 1.00 0.31 H new ATOM 0 HB3 ALA A 62 -14.072 -11.702 0.498 1.00 0.31 H new