USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 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 85 THR OG1 : rot -113:sc= -0.716 USER MOD Set 1.2: A 88 GLN : amide:sc= 0 K(o=-0.72,f=-2.3!) USER MOD Set 2.1: A 74 SER OG : rot 153:sc= 0.102 USER MOD Set 2.2: A 77 LYS NZ :NH3+ -108:sc= 0.432 (180deg=-0.632) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 SER OG : rot -22:sc= 0.25 USER MOD Single : A 61 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.46) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot -144:sc= -1.42 USER MOD Single : A 69 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.159) USER MOD Single : A 70 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 79 GLN : amide:sc= -2.11 X(o=-2.1,f=-1.9) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 92 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N VAL A 54 -31.276 2.998 2.108 1.00 0.00 N ATOM 214 CA VAL A 54 -31.118 2.569 0.721 1.00 0.00 C ATOM 215 C VAL A 54 -30.085 1.451 0.621 1.00 0.00 C ATOM 216 O VAL A 54 -28.963 1.583 1.107 1.00 0.00 O ATOM 217 CB VAL A 54 -30.687 3.753 -0.145 1.00 0.00 C ATOM 218 CG1 VAL A 54 -30.496 3.288 -1.590 1.00 0.00 C ATOM 219 CG2 VAL A 54 -31.767 4.836 -0.097 1.00 0.00 C ATOM 0 HA VAL A 54 -32.076 2.192 0.363 1.00 0.00 H new ATOM 0 HB VAL A 54 -29.747 4.157 0.233 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -30.189 4.133 -2.206 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -29.728 2.515 -1.625 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -31.435 2.884 -1.969 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -31.462 5.681 -0.714 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -32.706 4.431 -0.475 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -31.904 5.168 0.932 1.00 0.00 H new ATOM 229 N VAL A 55 -30.474 0.351 -0.014 1.00 0.00 N ATOM 230 CA VAL A 55 -29.578 -0.789 -0.176 1.00 0.00 C ATOM 231 C VAL A 55 -28.346 -0.402 -0.992 1.00 0.00 C ATOM 232 O VAL A 55 -27.226 -0.801 -0.669 1.00 0.00 O ATOM 233 CB VAL A 55 -30.313 -1.936 -0.872 1.00 0.00 C ATOM 234 CG1 VAL A 55 -29.313 -3.034 -1.244 1.00 0.00 C ATOM 235 CG2 VAL A 55 -31.370 -2.509 0.074 1.00 0.00 C ATOM 0 H VAL A 55 -31.400 0.224 -0.424 1.00 0.00 H new ATOM 0 HA VAL A 55 -29.253 -1.110 0.814 1.00 0.00 H new ATOM 0 HB VAL A 55 -30.795 -1.564 -1.776 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -29.837 -3.851 -1.740 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -28.558 -2.626 -1.916 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -28.830 -3.408 -0.341 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -31.895 -3.327 -0.420 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -30.886 -2.881 0.977 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -32.082 -1.728 0.339 1.00 0.00 H new ATOM 245 N LYS A 56 -28.564 0.363 -2.054 1.00 0.00 N ATOM 246 CA LYS A 56 -27.467 0.788 -2.919 1.00 0.00 C ATOM 247 C LYS A 56 -26.439 1.597 -2.131 1.00 0.00 C ATOM 248 O LYS A 56 -25.235 1.436 -2.321 1.00 0.00 O ATOM 249 CB LYS A 56 -28.019 1.638 -4.072 1.00 0.00 C ATOM 250 CG LYS A 56 -26.929 1.878 -5.126 1.00 0.00 C ATOM 251 CD LYS A 56 -26.903 0.722 -6.136 1.00 0.00 C ATOM 252 CE LYS A 56 -27.935 0.969 -7.244 1.00 0.00 C ATOM 253 NZ LYS A 56 -27.842 -0.119 -8.257 1.00 0.00 N ATOM 0 H LYS A 56 -29.484 0.701 -2.337 1.00 0.00 H new ATOM 0 HA LYS A 56 -26.977 -0.099 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -28.871 1.135 -4.528 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -28.380 2.592 -3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -27.115 2.819 -5.644 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -25.957 1.968 -4.641 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -25.907 0.629 -6.569 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -27.119 -0.219 -5.630 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -28.939 1.002 -6.821 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -27.756 1.936 -7.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -28.541 0.046 -9.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -26.887 -0.130 -8.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -28.033 -1.034 -7.802 1.00 0.00 H new ATOM 267 N VAL A 57 -26.920 2.469 -1.252 1.00 0.00 N ATOM 268 CA VAL A 57 -26.026 3.298 -0.448 1.00 0.00 C ATOM 269 C VAL A 57 -25.132 2.431 0.434 1.00 0.00 C ATOM 270 O VAL A 57 -23.932 2.680 0.555 1.00 0.00 O ATOM 271 CB VAL A 57 -26.840 4.250 0.427 1.00 0.00 C ATOM 272 CG1 VAL A 57 -25.912 4.945 1.425 1.00 0.00 C ATOM 273 CG2 VAL A 57 -27.512 5.303 -0.457 1.00 0.00 C ATOM 0 H VAL A 57 -27.914 2.621 -1.078 1.00 0.00 H new ATOM 0 HA VAL A 57 -25.396 3.876 -1.124 1.00 0.00 H new ATOM 0 HB VAL A 57 -27.600 3.686 0.968 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -26.492 5.624 2.049 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -25.429 4.197 2.054 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -25.153 5.509 0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -28.093 5.983 0.165 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -26.750 5.866 -0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -28.172 4.811 -1.171 1.00 0.00 H new ATOM 283 N VAL A 58 -25.724 1.419 1.056 1.00 0.00 N ATOM 284 CA VAL A 58 -24.971 0.525 1.932 1.00 0.00 C ATOM 285 C VAL A 58 -23.864 -0.186 1.159 1.00 0.00 C ATOM 286 O VAL A 58 -22.729 -0.272 1.624 1.00 0.00 O ATOM 287 CB VAL A 58 -25.910 -0.509 2.551 1.00 0.00 C ATOM 288 CG1 VAL A 58 -25.087 -1.573 3.281 1.00 0.00 C ATOM 289 CG2 VAL A 58 -26.844 0.182 3.547 1.00 0.00 C ATOM 0 H VAL A 58 -26.716 1.196 0.972 1.00 0.00 H new ATOM 0 HA VAL A 58 -24.515 1.123 2.721 1.00 0.00 H new ATOM 0 HB VAL A 58 -26.500 -0.980 1.765 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -25.756 -2.311 3.723 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -24.420 -2.066 2.574 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -24.498 -1.101 4.067 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -27.514 -0.555 3.989 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -26.254 0.653 4.333 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -27.430 0.941 3.029 1.00 0.00 H new ATOM 299 N GLU A 59 -24.198 -0.680 -0.030 1.00 0.00 N ATOM 300 CA GLU A 59 -23.215 -1.364 -0.866 1.00 0.00 C ATOM 301 C GLU A 59 -22.149 -0.387 -1.350 1.00 0.00 C ATOM 302 O GLU A 59 -20.968 -0.723 -1.436 1.00 0.00 O ATOM 303 CB GLU A 59 -23.909 -2.004 -2.069 1.00 0.00 C ATOM 304 CG GLU A 59 -24.761 -3.187 -1.600 1.00 0.00 C ATOM 305 CD GLU A 59 -25.590 -3.725 -2.760 1.00 0.00 C ATOM 306 OE1 GLU A 59 -25.661 -3.053 -3.775 1.00 0.00 O ATOM 307 OE2 GLU A 59 -26.142 -4.804 -2.617 1.00 0.00 O ATOM 0 H GLU A 59 -25.133 -0.621 -0.434 1.00 0.00 H new ATOM 0 HA GLU A 59 -22.735 -2.139 -0.269 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -24.536 -1.269 -2.574 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -23.167 -2.341 -2.793 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -24.119 -3.974 -1.205 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -25.417 -2.874 -0.788 1.00 0.00 H new ATOM 314 N SER A 60 -22.588 0.823 -1.683 1.00 0.00 N ATOM 315 CA SER A 60 -21.687 1.857 -2.181 1.00 0.00 C ATOM 316 C SER A 60 -20.646 2.244 -1.135 1.00 0.00 C ATOM 317 O SER A 60 -19.609 2.817 -1.469 1.00 0.00 O ATOM 318 CB SER A 60 -22.488 3.095 -2.582 1.00 0.00 C ATOM 319 OG SER A 60 -23.084 3.663 -1.423 1.00 0.00 O ATOM 0 H SER A 60 -23.564 1.112 -1.617 1.00 0.00 H new ATOM 0 HA SER A 60 -21.165 1.454 -3.049 1.00 0.00 H new ATOM 0 HB2 SER A 60 -21.836 3.824 -3.064 1.00 0.00 H new ATOM 0 HB3 SER A 60 -23.257 2.826 -3.306 1.00 0.00 H new ATOM 0 HG SER A 60 -23.159 2.979 -0.725 1.00 0.00 H new ATOM 325 N GLN A 61 -20.921 1.942 0.128 1.00 0.00 N ATOM 326 CA GLN A 61 -19.982 2.289 1.190 1.00 0.00 C ATOM 327 C GLN A 61 -18.636 1.618 0.931 1.00 0.00 C ATOM 328 O GLN A 61 -17.588 2.257 1.023 1.00 0.00 O ATOM 329 CB GLN A 61 -20.541 1.836 2.545 1.00 0.00 C ATOM 330 CG GLN A 61 -19.586 2.234 3.677 1.00 0.00 C ATOM 331 CD GLN A 61 -19.432 3.751 3.729 1.00 0.00 C ATOM 332 OE1 GLN A 61 -18.366 4.280 3.412 1.00 0.00 O ATOM 333 NE2 GLN A 61 -20.440 4.487 4.113 1.00 0.00 N ATOM 0 H GLN A 61 -21.768 1.467 0.439 1.00 0.00 H new ATOM 0 HA GLN A 61 -19.842 3.370 1.206 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -21.520 2.286 2.711 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -20.684 0.755 2.544 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -19.967 1.867 4.630 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -18.613 1.768 3.522 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -21.322 4.047 4.375 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -20.345 5.502 4.151 1.00 0.00 H new ATOM 342 N ALA A 62 -18.669 0.330 0.600 1.00 0.00 N ATOM 343 CA ALA A 62 -17.447 -0.416 0.321 1.00 0.00 C ATOM 344 C ALA A 62 -16.709 0.189 -0.870 1.00 0.00 C ATOM 345 O ALA A 62 -15.480 0.223 -0.900 1.00 0.00 O ATOM 346 CB ALA A 62 -17.784 -1.878 0.024 1.00 0.00 C ATOM 0 H ALA A 62 -19.526 -0.217 0.519 1.00 0.00 H new ATOM 0 HA ALA A 62 -16.803 -0.362 1.199 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -16.866 -2.428 -0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -18.284 -2.319 0.886 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -18.442 -1.931 -0.843 1.00 0.00 H new ATOM 352 N GLU A 63 -17.470 0.653 -1.853 1.00 0.00 N ATOM 353 CA GLU A 63 -16.886 1.242 -3.053 1.00 0.00 C ATOM 354 C GLU A 63 -16.010 2.440 -2.698 1.00 0.00 C ATOM 355 O GLU A 63 -14.955 2.644 -3.298 1.00 0.00 O ATOM 356 CB GLU A 63 -17.996 1.677 -4.016 1.00 0.00 C ATOM 357 CG GLU A 63 -17.375 2.227 -5.305 1.00 0.00 C ATOM 358 CD GLU A 63 -18.474 2.594 -6.298 1.00 0.00 C ATOM 359 OE1 GLU A 63 -19.634 2.420 -5.959 1.00 0.00 O ATOM 360 OE2 GLU A 63 -18.140 3.044 -7.379 1.00 0.00 O ATOM 0 H GLU A 63 -18.490 0.634 -1.844 1.00 0.00 H new ATOM 0 HA GLU A 63 -16.263 0.489 -3.536 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -18.644 0.831 -4.245 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -18.620 2.438 -3.547 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.768 3.104 -5.081 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -16.710 1.483 -5.744 1.00 0.00 H new ATOM 367 N LEU A 64 -16.449 3.237 -1.729 1.00 0.00 N ATOM 368 CA LEU A 64 -15.686 4.413 -1.326 1.00 0.00 C ATOM 369 C LEU A 64 -14.294 4.002 -0.847 1.00 0.00 C ATOM 370 O LEU A 64 -13.294 4.605 -1.237 1.00 0.00 O ATOM 371 CB LEU A 64 -16.435 5.148 -0.205 1.00 0.00 C ATOM 372 CG LEU A 64 -15.655 6.392 0.234 1.00 0.00 C ATOM 373 CD1 LEU A 64 -15.495 7.349 -0.949 1.00 0.00 C ATOM 374 CD2 LEU A 64 -16.430 7.099 1.349 1.00 0.00 C ATOM 0 H LEU A 64 -17.318 3.093 -1.214 1.00 0.00 H new ATOM 0 HA LEU A 64 -15.574 5.079 -2.182 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -17.427 5.437 -0.551 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -16.576 4.481 0.645 1.00 0.00 H new ATOM 0 HG LEU A 64 -14.670 6.094 0.592 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -14.940 8.231 -0.631 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -14.952 6.849 -1.751 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -16.479 7.650 -1.309 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -15.882 7.986 1.667 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -17.412 7.393 0.979 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -16.548 6.422 2.195 1.00 0.00 H new ATOM 386 N TYR A 65 -14.232 2.968 -0.013 1.00 0.00 N ATOM 387 CA TYR A 65 -12.951 2.484 0.496 1.00 0.00 C ATOM 388 C TYR A 65 -12.157 1.802 -0.616 1.00 0.00 C ATOM 389 O TYR A 65 -10.926 1.830 -0.622 1.00 0.00 O ATOM 390 CB TYR A 65 -13.174 1.500 1.646 1.00 0.00 C ATOM 391 CG TYR A 65 -13.669 2.248 2.859 1.00 0.00 C ATOM 392 CD1 TYR A 65 -15.043 2.356 3.104 1.00 0.00 C ATOM 393 CD2 TYR A 65 -12.754 2.840 3.740 1.00 0.00 C ATOM 394 CE1 TYR A 65 -15.503 3.053 4.227 1.00 0.00 C ATOM 395 CE2 TYR A 65 -13.214 3.536 4.863 1.00 0.00 C ATOM 396 CZ TYR A 65 -14.588 3.644 5.107 1.00 0.00 C ATOM 397 OH TYR A 65 -15.041 4.332 6.213 1.00 0.00 O ATOM 0 H TYR A 65 -15.046 2.452 0.323 1.00 0.00 H new ATOM 0 HA TYR A 65 -12.384 3.340 0.863 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -13.899 0.740 1.353 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -12.245 0.981 1.880 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -15.749 1.901 2.425 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -11.694 2.759 3.552 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -16.563 3.135 4.415 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -12.508 3.990 5.542 1.00 0.00 H new ATOM 0 HH TYR A 65 -14.276 4.678 6.719 1.00 0.00 H new ATOM 407 N SER A 66 -12.874 1.188 -1.549 1.00 0.00 N ATOM 408 CA SER A 66 -12.242 0.492 -2.667 1.00 0.00 C ATOM 409 C SER A 66 -11.408 1.460 -3.499 1.00 0.00 C ATOM 410 O SER A 66 -10.324 1.116 -3.968 1.00 0.00 O ATOM 411 CB SER A 66 -13.306 -0.156 -3.552 1.00 0.00 C ATOM 412 OG SER A 66 -12.670 -0.830 -4.631 1.00 0.00 O ATOM 0 H SER A 66 -13.894 1.157 -1.555 1.00 0.00 H new ATOM 0 HA SER A 66 -11.588 -0.281 -2.263 1.00 0.00 H new ATOM 0 HB2 SER A 66 -13.902 -0.859 -2.969 1.00 0.00 H new ATOM 0 HB3 SER A 66 -13.990 0.602 -3.934 1.00 0.00 H new ATOM 0 HG SER A 66 -13.217 -0.742 -5.440 1.00 0.00 H new ATOM 418 N LEU A 67 -11.929 2.666 -3.686 1.00 0.00 N ATOM 419 CA LEU A 67 -11.235 3.675 -4.475 1.00 0.00 C ATOM 420 C LEU A 67 -9.857 3.958 -3.881 1.00 0.00 C ATOM 421 O LEU A 67 -8.870 4.061 -4.607 1.00 0.00 O ATOM 422 CB LEU A 67 -12.071 4.961 -4.507 1.00 0.00 C ATOM 423 CG LEU A 67 -11.363 6.043 -5.332 1.00 0.00 C ATOM 424 CD1 LEU A 67 -11.174 5.559 -6.770 1.00 0.00 C ATOM 425 CD2 LEU A 67 -12.224 7.308 -5.335 1.00 0.00 C ATOM 0 H LEU A 67 -12.825 2.968 -3.304 1.00 0.00 H new ATOM 0 HA LEU A 67 -11.102 3.305 -5.492 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -13.052 4.753 -4.935 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -12.236 5.320 -3.491 1.00 0.00 H new ATOM 0 HG LEU A 67 -10.388 6.255 -4.894 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -10.671 6.332 -7.351 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -10.570 4.652 -6.772 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -12.147 5.348 -7.214 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -11.729 8.084 -5.919 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -13.196 7.086 -5.776 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -12.362 7.657 -4.312 1.00 0.00 H new ATOM 437 N GLU A 68 -9.793 4.074 -2.559 1.00 0.00 N ATOM 438 CA GLU A 68 -8.522 4.333 -1.894 1.00 0.00 C ATOM 439 C GLU A 68 -7.546 3.195 -2.179 1.00 0.00 C ATOM 440 O GLU A 68 -6.366 3.424 -2.444 1.00 0.00 O ATOM 441 CB GLU A 68 -8.739 4.462 -0.384 1.00 0.00 C ATOM 442 CG GLU A 68 -7.412 4.796 0.303 1.00 0.00 C ATOM 443 CD GLU A 68 -7.637 5.001 1.797 1.00 0.00 C ATOM 444 OE1 GLU A 68 -8.771 4.877 2.228 1.00 0.00 O ATOM 445 OE2 GLU A 68 -6.671 5.281 2.488 1.00 0.00 O ATOM 0 H GLU A 68 -10.595 3.994 -1.934 1.00 0.00 H new ATOM 0 HA GLU A 68 -8.106 5.266 -2.276 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -9.472 5.242 -0.178 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -9.142 3.532 0.016 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -6.696 3.990 0.142 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -6.982 5.697 -0.136 1.00 0.00 H new ATOM 452 N LYS A 69 -8.054 1.969 -2.119 1.00 0.00 N ATOM 453 CA LYS A 69 -7.235 0.786 -2.365 1.00 0.00 C ATOM 454 C LYS A 69 -6.891 0.683 -3.846 1.00 0.00 C ATOM 455 O LYS A 69 -6.085 -0.154 -4.250 1.00 0.00 O ATOM 456 CB LYS A 69 -8.003 -0.471 -1.945 1.00 0.00 C ATOM 457 CG LYS A 69 -8.405 -0.401 -0.462 1.00 0.00 C ATOM 458 CD LYS A 69 -7.167 -0.444 0.442 1.00 0.00 C ATOM 459 CE LYS A 69 -7.606 -0.695 1.887 1.00 0.00 C ATOM 460 NZ LYS A 69 -8.436 0.448 2.361 1.00 0.00 N ATOM 0 H LYS A 69 -9.030 1.768 -1.902 1.00 0.00 H new ATOM 0 HA LYS A 69 -6.317 0.871 -1.784 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -8.895 -0.580 -2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -7.386 -1.353 -2.117 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -8.965 0.515 -0.276 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -9.066 -1.233 -0.220 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -6.489 -1.232 0.113 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -6.620 0.496 0.374 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -8.176 -1.622 1.949 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -6.732 -0.814 2.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -8.535 0.399 3.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -7.976 1.343 2.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -9.377 0.400 1.920 1.00 0.00 H new ATOM 474 N ASN A 70 -7.505 1.547 -4.647 1.00 0.00 N ATOM 475 CA ASN A 70 -7.256 1.560 -6.084 1.00 0.00 C ATOM 476 C ASN A 70 -7.570 0.201 -6.695 1.00 0.00 C ATOM 477 O ASN A 70 -7.133 -0.105 -7.805 1.00 0.00 O ATOM 478 CB ASN A 70 -5.798 1.932 -6.364 1.00 0.00 C ATOM 479 CG ASN A 70 -5.496 3.316 -5.798 1.00 0.00 C ATOM 480 OD1 ASN A 70 -6.306 4.232 -5.934 1.00 0.00 O ATOM 481 ND2 ASN A 70 -4.372 3.523 -5.169 1.00 0.00 N ATOM 0 H ASN A 70 -8.176 2.245 -4.327 1.00 0.00 H new ATOM 0 HA ASN A 70 -7.908 2.306 -6.538 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -5.133 1.194 -5.916 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -5.611 1.920 -7.438 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -4.163 4.446 -4.789 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -3.702 2.762 -5.058 1.00 0.00 H new ATOM 488 N GLU A 71 -8.334 -0.610 -5.972 1.00 0.00 N ATOM 489 CA GLU A 71 -8.700 -1.930 -6.466 1.00 0.00 C ATOM 490 C GLU A 71 -7.495 -2.611 -7.107 1.00 0.00 C ATOM 491 O GLU A 71 -7.496 -2.908 -8.301 1.00 0.00 O ATOM 492 CB GLU A 71 -9.832 -1.802 -7.481 1.00 0.00 C ATOM 493 CG GLU A 71 -11.106 -1.379 -6.749 1.00 0.00 C ATOM 494 CD GLU A 71 -12.205 -1.054 -7.755 1.00 0.00 C ATOM 495 OE1 GLU A 71 -11.889 -0.929 -8.927 1.00 0.00 O ATOM 496 OE2 GLU A 71 -13.345 -0.935 -7.339 1.00 0.00 O ATOM 0 H GLU A 71 -8.708 -0.379 -5.052 1.00 0.00 H new ATOM 0 HA GLU A 71 -9.036 -2.541 -5.628 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -9.574 -1.067 -8.244 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -9.989 -2.751 -7.993 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -11.435 -2.178 -6.084 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -10.904 -0.508 -6.125 1.00 0.00 H new ATOM 503 N ASP A 72 -6.470 -2.858 -6.299 1.00 0.00 N ATOM 504 CA ASP A 72 -5.258 -3.509 -6.787 1.00 0.00 C ATOM 505 C ASP A 72 -4.479 -4.108 -5.621 1.00 0.00 C ATOM 506 O ASP A 72 -4.691 -3.734 -4.467 1.00 0.00 O ATOM 507 CB ASP A 72 -4.382 -2.494 -7.528 1.00 0.00 C ATOM 508 CG ASP A 72 -3.407 -3.213 -8.459 1.00 0.00 C ATOM 509 OD1 ASP A 72 -3.459 -4.430 -8.518 1.00 0.00 O ATOM 510 OD2 ASP A 72 -2.624 -2.532 -9.099 1.00 0.00 O ATOM 0 H ASP A 72 -6.453 -2.619 -5.308 1.00 0.00 H new ATOM 0 HA ASP A 72 -5.540 -4.308 -7.473 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -5.010 -1.814 -8.103 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -3.830 -1.888 -6.810 1.00 0.00 H new ATOM 515 N ALA A 73 -3.579 -5.036 -5.924 1.00 0.00 N ATOM 516 CA ALA A 73 -2.781 -5.671 -4.883 1.00 0.00 C ATOM 517 C ALA A 73 -1.863 -4.649 -4.220 1.00 0.00 C ATOM 518 O ALA A 73 -1.173 -3.889 -4.900 1.00 0.00 O ATOM 519 CB ALA A 73 -1.942 -6.801 -5.483 1.00 0.00 C ATOM 0 H ALA A 73 -3.385 -5.362 -6.871 1.00 0.00 H new ATOM 0 HA ALA A 73 -3.455 -6.082 -4.131 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -1.349 -7.270 -4.698 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -2.601 -7.544 -5.933 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -1.278 -6.395 -6.246 1.00 0.00 H new ATOM 525 N SER A 74 -1.860 -4.635 -2.892 1.00 0.00 N ATOM 526 CA SER A 74 -1.021 -3.701 -2.153 1.00 0.00 C ATOM 527 C SER A 74 0.404 -4.231 -2.037 1.00 0.00 C ATOM 528 O SER A 74 0.658 -5.416 -2.258 1.00 0.00 O ATOM 529 CB SER A 74 -1.595 -3.472 -0.755 1.00 0.00 C ATOM 530 OG SER A 74 -1.441 -4.656 0.014 1.00 0.00 O ATOM 0 H SER A 74 -2.424 -5.254 -2.310 1.00 0.00 H new ATOM 0 HA SER A 74 -1.002 -2.757 -2.697 1.00 0.00 H new ATOM 0 HB2 SER A 74 -1.083 -2.641 -0.271 1.00 0.00 H new ATOM 0 HB3 SER A 74 -2.649 -3.202 -0.822 1.00 0.00 H new ATOM 0 HG SER A 74 -1.388 -4.424 0.965 1.00 0.00 H new ATOM 536 N LEU A 75 1.326 -3.348 -1.674 1.00 0.00 N ATOM 537 CA LEU A 75 2.721 -3.736 -1.510 1.00 0.00 C ATOM 538 C LEU A 75 2.919 -4.423 -0.163 1.00 0.00 C ATOM 539 O LEU A 75 3.798 -5.271 -0.010 1.00 0.00 O ATOM 540 CB LEU A 75 3.621 -2.502 -1.596 1.00 0.00 C ATOM 541 CG LEU A 75 4.076 -2.301 -3.043 1.00 0.00 C ATOM 542 CD1 LEU A 75 2.853 -2.141 -3.947 1.00 0.00 C ATOM 543 CD2 LEU A 75 4.942 -1.042 -3.133 1.00 0.00 C ATOM 0 H LEU A 75 1.134 -2.363 -1.488 1.00 0.00 H new ATOM 0 HA LEU A 75 2.988 -4.430 -2.307 1.00 0.00 H new ATOM 0 HB2 LEU A 75 3.082 -1.621 -1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 75 4.487 -2.624 -0.945 1.00 0.00 H new ATOM 0 HG LEU A 75 4.654 -3.167 -3.365 1.00 0.00 H new ATOM 0 HD11 LEU A 75 3.178 -1.998 -4.977 1.00 0.00 H new ATOM 0 HD12 LEU A 75 2.234 -3.036 -3.883 1.00 0.00 H new ATOM 0 HD13 LEU A 75 2.274 -1.275 -3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 75 5.267 -0.897 -4.163 1.00 0.00 H new ATOM 0 HD22 LEU A 75 4.362 -0.177 -2.811 1.00 0.00 H new ATOM 0 HD23 LEU A 75 5.815 -1.154 -2.489 1.00 0.00 H new ATOM 555 N ARG A 76 2.104 -4.034 0.814 1.00 0.00 N ATOM 556 CA ARG A 76 2.201 -4.593 2.148 1.00 0.00 C ATOM 557 C ARG A 76 2.005 -6.107 2.130 1.00 0.00 C ATOM 558 O ARG A 76 2.787 -6.843 2.731 1.00 0.00 O ATOM 559 CB ARG A 76 1.136 -3.943 3.021 1.00 0.00 C ATOM 560 CG ARG A 76 1.245 -4.468 4.443 1.00 0.00 C ATOM 561 CD ARG A 76 0.274 -3.693 5.326 1.00 0.00 C ATOM 562 NE ARG A 76 -1.101 -3.953 4.919 1.00 0.00 N ATOM 563 CZ ARG A 76 -2.115 -3.283 5.457 1.00 0.00 C ATOM 564 NH1 ARG A 76 -3.338 -3.530 5.075 1.00 0.00 N ATOM 565 NH2 ARG A 76 -1.886 -2.376 6.368 1.00 0.00 N ATOM 0 H ARG A 76 1.371 -3.334 0.701 1.00 0.00 H new ATOM 0 HA ARG A 76 3.196 -4.394 2.547 1.00 0.00 H new ATOM 0 HB2 ARG A 76 1.258 -2.860 3.013 1.00 0.00 H new ATOM 0 HB3 ARG A 76 0.145 -4.155 2.620 1.00 0.00 H new ATOM 0 HG2 ARG A 76 1.014 -5.533 4.471 1.00 0.00 H new ATOM 0 HG3 ARG A 76 2.265 -4.353 4.811 1.00 0.00 H new ATOM 0 HD2 ARG A 76 0.412 -3.980 6.368 1.00 0.00 H new ATOM 0 HD3 ARG A 76 0.484 -2.626 5.259 1.00 0.00 H new ATOM 0 HE ARG A 76 -1.288 -4.661 4.209 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -3.517 -4.238 4.363 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -4.115 -3.015 5.489 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -0.930 -2.182 6.666 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -2.663 -1.861 6.782 1.00 0.00 H new ATOM 579 N LYS A 77 0.969 -6.575 1.435 1.00 0.00 N ATOM 580 CA LYS A 77 0.720 -8.009 1.361 1.00 0.00 C ATOM 581 C LYS A 77 1.904 -8.700 0.696 1.00 0.00 C ATOM 582 O LYS A 77 2.584 -9.523 1.310 1.00 0.00 O ATOM 583 CB LYS A 77 -0.549 -8.261 0.549 1.00 0.00 C ATOM 584 CG LYS A 77 -1.734 -7.614 1.264 1.00 0.00 C ATOM 585 CD LYS A 77 -3.002 -7.816 0.441 1.00 0.00 C ATOM 586 CE LYS A 77 -4.182 -7.171 1.165 1.00 0.00 C ATOM 587 NZ LYS A 77 -3.941 -5.705 1.298 1.00 0.00 N ATOM 0 H LYS A 77 0.303 -5.994 0.926 1.00 0.00 H new ATOM 0 HA LYS A 77 0.592 -8.410 2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -0.443 -7.847 -0.454 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -0.717 -9.332 0.436 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.858 -8.053 2.254 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.548 -6.550 1.408 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -2.882 -7.374 -0.548 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -3.188 -8.880 0.294 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -5.104 -7.350 0.612 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -4.308 -7.621 2.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -3.727 -5.477 2.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -3.137 -5.429 0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -4.791 -5.185 0.999 1.00 0.00 H new ATOM 601 N LEU A 78 2.125 -8.364 -0.573 1.00 0.00 N ATOM 602 CA LEU A 78 3.215 -8.964 -1.340 1.00 0.00 C ATOM 603 C LEU A 78 4.448 -9.143 -0.455 1.00 0.00 C ATOM 604 O LEU A 78 4.837 -10.270 -0.150 1.00 0.00 O ATOM 605 CB LEU A 78 3.563 -8.078 -2.540 1.00 0.00 C ATOM 606 CG LEU A 78 2.939 -8.655 -3.815 1.00 0.00 C ATOM 607 CD1 LEU A 78 1.415 -8.670 -3.684 1.00 0.00 C ATOM 608 CD2 LEU A 78 3.340 -7.789 -5.008 1.00 0.00 C ATOM 0 H LEU A 78 1.568 -7.684 -1.090 1.00 0.00 H new ATOM 0 HA LEU A 78 2.892 -9.941 -1.699 1.00 0.00 H new ATOM 0 HB2 LEU A 78 3.198 -7.065 -2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 78 4.645 -8.012 -2.652 1.00 0.00 H new ATOM 0 HG LEU A 78 3.295 -9.674 -3.964 1.00 0.00 H new ATOM 0 HD11 LEU A 78 0.976 -9.081 -4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 78 1.129 -9.287 -2.832 1.00 0.00 H new ATOM 0 HD13 LEU A 78 1.053 -7.653 -3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 78 2.898 -8.196 -5.918 1.00 0.00 H new ATOM 0 HD22 LEU A 78 2.983 -6.771 -4.855 1.00 0.00 H new ATOM 0 HD23 LEU A 78 4.426 -7.782 -5.104 1.00 0.00 H new ATOM 620 N GLN A 79 5.075 -8.037 -0.061 1.00 0.00 N ATOM 621 CA GLN A 79 6.277 -8.109 0.769 1.00 0.00 C ATOM 622 C GLN A 79 6.011 -8.927 2.028 1.00 0.00 C ATOM 623 O GLN A 79 6.829 -9.759 2.417 1.00 0.00 O ATOM 624 CB GLN A 79 6.705 -6.691 1.163 1.00 0.00 C ATOM 625 CG GLN A 79 8.000 -6.739 1.978 1.00 0.00 C ATOM 626 CD GLN A 79 8.437 -5.323 2.341 1.00 0.00 C ATOM 627 OE1 GLN A 79 8.006 -4.359 1.706 1.00 0.00 O ATOM 628 NE2 GLN A 79 9.263 -5.137 3.333 1.00 0.00 N ATOM 0 H GLN A 79 4.776 -7.091 -0.299 1.00 0.00 H new ATOM 0 HA GLN A 79 7.070 -8.593 0.199 1.00 0.00 H new ATOM 0 HB2 GLN A 79 6.851 -6.085 0.269 1.00 0.00 H new ATOM 0 HB3 GLN A 79 5.917 -6.214 1.746 1.00 0.00 H new ATOM 0 HG2 GLN A 79 7.848 -7.326 2.884 1.00 0.00 H new ATOM 0 HG3 GLN A 79 8.783 -7.235 1.404 1.00 0.00 H new ATOM 0 HE21 GLN A 79 9.619 -5.936 3.857 1.00 0.00 H new ATOM 0 HE22 GLN A 79 9.553 -4.192 3.585 1.00 0.00 H new ATOM 637 N ALA A 80 4.863 -8.703 2.652 1.00 0.00 N ATOM 638 CA ALA A 80 4.513 -9.449 3.853 1.00 0.00 C ATOM 639 C ALA A 80 4.407 -10.936 3.527 1.00 0.00 C ATOM 640 O ALA A 80 4.632 -11.791 4.384 1.00 0.00 O ATOM 641 CB ALA A 80 3.185 -8.949 4.423 1.00 0.00 C ATOM 0 H ALA A 80 4.167 -8.021 2.352 1.00 0.00 H new ATOM 0 HA ALA A 80 5.294 -9.298 4.598 1.00 0.00 H new ATOM 0 HB1 ALA A 80 2.937 -9.516 5.320 1.00 0.00 H new ATOM 0 HB2 ALA A 80 3.272 -7.892 4.675 1.00 0.00 H new ATOM 0 HB3 ALA A 80 2.398 -9.082 3.681 1.00 0.00 H new ATOM 647 N ASP A 81 4.063 -11.232 2.275 1.00 0.00 N ATOM 648 CA ASP A 81 3.928 -12.615 1.832 1.00 0.00 C ATOM 649 C ASP A 81 5.264 -13.152 1.318 1.00 0.00 C ATOM 650 O ASP A 81 5.376 -14.325 0.967 1.00 0.00 O ATOM 651 CB ASP A 81 2.879 -12.707 0.723 1.00 0.00 C ATOM 652 CG ASP A 81 1.491 -12.453 1.298 1.00 0.00 C ATOM 653 OD1 ASP A 81 1.359 -12.487 2.510 1.00 0.00 O ATOM 654 OD2 ASP A 81 0.580 -12.226 0.519 1.00 0.00 O ATOM 0 H ASP A 81 3.874 -10.536 1.554 1.00 0.00 H new ATOM 0 HA ASP A 81 3.613 -13.218 2.683 1.00 0.00 H new ATOM 0 HB2 ASP A 81 3.098 -11.978 -0.057 1.00 0.00 H new ATOM 0 HB3 ASP A 81 2.915 -13.692 0.258 1.00 0.00 H new ATOM 659 N GLY A 82 6.272 -12.286 1.278 1.00 0.00 N ATOM 660 CA GLY A 82 7.595 -12.692 0.808 1.00 0.00 C ATOM 661 C GLY A 82 7.690 -12.632 -0.715 1.00 0.00 C ATOM 662 O GLY A 82 8.683 -13.064 -1.299 1.00 0.00 O ATOM 0 H GLY A 82 6.201 -11.309 1.562 1.00 0.00 H new ATOM 0 HA2 GLY A 82 8.353 -12.043 1.247 1.00 0.00 H new ATOM 0 HA3 GLY A 82 7.808 -13.706 1.147 1.00 0.00 H new ATOM 666 N ARG A 83 6.656 -12.093 -1.352 1.00 0.00 N ATOM 667 CA ARG A 83 6.640 -11.984 -2.808 1.00 0.00 C ATOM 668 C ARG A 83 7.786 -11.092 -3.288 1.00 0.00 C ATOM 669 O ARG A 83 8.408 -11.370 -4.312 1.00 0.00 O ATOM 670 CB ARG A 83 5.299 -11.397 -3.274 1.00 0.00 C ATOM 671 CG ARG A 83 4.132 -12.361 -2.982 1.00 0.00 C ATOM 672 CD ARG A 83 4.143 -13.559 -3.946 1.00 0.00 C ATOM 673 NE ARG A 83 2.962 -14.388 -3.724 1.00 0.00 N ATOM 674 CZ ARG A 83 2.960 -15.361 -2.816 1.00 0.00 C ATOM 675 NH1 ARG A 83 1.889 -16.090 -2.648 1.00 0.00 N ATOM 676 NH2 ARG A 83 4.023 -15.588 -2.094 1.00 0.00 N ATOM 0 H ARG A 83 5.824 -11.727 -0.889 1.00 0.00 H new ATOM 0 HA ARG A 83 6.766 -12.980 -3.233 1.00 0.00 H new ATOM 0 HB2 ARG A 83 5.122 -10.446 -2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 83 5.343 -11.189 -4.343 1.00 0.00 H new ATOM 0 HG2 ARG A 83 4.201 -12.718 -1.954 1.00 0.00 H new ATOM 0 HG3 ARG A 83 3.186 -11.828 -3.072 1.00 0.00 H new ATOM 0 HD2 ARG A 83 4.162 -13.207 -4.977 1.00 0.00 H new ATOM 0 HD3 ARG A 83 5.046 -14.150 -3.795 1.00 0.00 H new ATOM 0 HE ARG A 83 2.121 -14.218 -4.276 1.00 0.00 H new ATOM 0 HH11 ARG A 83 1.058 -15.913 -3.212 1.00 0.00 H new ATOM 0 HH12 ARG A 83 1.884 -16.837 -1.953 1.00 0.00 H new ATOM 0 HH21 ARG A 83 4.859 -15.019 -2.225 1.00 0.00 H new ATOM 0 HH22 ARG A 83 4.018 -16.335 -1.399 1.00 0.00 H new ATOM 690 N ILE A 84 8.055 -10.025 -2.541 1.00 0.00 N ATOM 691 CA ILE A 84 9.128 -9.097 -2.895 1.00 0.00 C ATOM 692 C ILE A 84 10.103 -8.940 -1.732 1.00 0.00 C ATOM 693 O ILE A 84 9.779 -9.273 -0.593 1.00 0.00 O ATOM 694 CB ILE A 84 8.540 -7.734 -3.275 1.00 0.00 C ATOM 695 CG1 ILE A 84 7.734 -7.160 -2.103 1.00 0.00 C ATOM 696 CG2 ILE A 84 7.621 -7.905 -4.483 1.00 0.00 C ATOM 697 CD1 ILE A 84 7.336 -5.718 -2.421 1.00 0.00 C ATOM 0 H ILE A 84 7.548 -9.781 -1.690 1.00 0.00 H new ATOM 0 HA ILE A 84 9.669 -9.502 -3.750 1.00 0.00 H new ATOM 0 HB ILE A 84 9.352 -7.049 -3.517 1.00 0.00 H new ATOM 0 HG12 ILE A 84 6.844 -7.765 -1.928 1.00 0.00 H new ATOM 0 HG13 ILE A 84 8.327 -7.193 -1.189 1.00 0.00 H new ATOM 0 HG21 ILE A 84 7.199 -6.939 -4.759 1.00 0.00 H new ATOM 0 HG22 ILE A 84 8.192 -8.304 -5.321 1.00 0.00 H new ATOM 0 HG23 ILE A 84 6.815 -8.595 -4.232 1.00 0.00 H new ATOM 0 HD11 ILE A 84 6.763 -5.307 -1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 84 8.233 -5.118 -2.575 1.00 0.00 H new ATOM 0 HD13 ILE A 84 6.728 -5.699 -3.325 1.00 0.00 H new ATOM 709 N THR A 85 11.298 -8.434 -2.024 1.00 0.00 N ATOM 710 CA THR A 85 12.297 -8.250 -0.981 1.00 0.00 C ATOM 711 C THR A 85 11.923 -7.079 -0.084 1.00 0.00 C ATOM 712 O THR A 85 11.302 -6.115 -0.532 1.00 0.00 O ATOM 713 CB THR A 85 13.671 -7.982 -1.603 1.00 0.00 C ATOM 714 OG1 THR A 85 13.614 -6.787 -2.368 1.00 0.00 O ATOM 715 CG2 THR A 85 14.071 -9.147 -2.502 1.00 0.00 C ATOM 0 H THR A 85 11.593 -8.149 -2.958 1.00 0.00 H new ATOM 0 HA THR A 85 12.336 -9.163 -0.386 1.00 0.00 H new ATOM 0 HB THR A 85 14.412 -7.875 -0.810 1.00 0.00 H new ATOM 0 HG1 THR A 85 13.727 -7.001 -3.318 1.00 0.00 H new ATOM 0 HG21 THR A 85 15.049 -8.949 -2.941 1.00 0.00 H new ATOM 0 HG22 THR A 85 14.116 -10.063 -1.912 1.00 0.00 H new ATOM 0 HG23 THR A 85 13.334 -9.263 -3.297 1.00 0.00 H new ATOM 723 N GLU A 86 12.319 -7.159 1.182 1.00 0.00 N ATOM 724 CA GLU A 86 12.030 -6.089 2.125 1.00 0.00 C ATOM 725 C GLU A 86 13.122 -5.025 2.074 1.00 0.00 C ATOM 726 O GLU A 86 12.858 -3.841 2.283 1.00 0.00 O ATOM 727 CB GLU A 86 11.913 -6.654 3.545 1.00 0.00 C ATOM 728 CG GLU A 86 13.254 -7.248 3.984 1.00 0.00 C ATOM 729 CD GLU A 86 13.108 -7.908 5.351 1.00 0.00 C ATOM 730 OE1 GLU A 86 12.012 -7.880 5.886 1.00 0.00 O ATOM 731 OE2 GLU A 86 14.094 -8.432 5.842 1.00 0.00 O ATOM 0 H GLU A 86 12.836 -7.946 1.574 1.00 0.00 H new ATOM 0 HA GLU A 86 11.082 -5.629 1.848 1.00 0.00 H new ATOM 0 HB2 GLU A 86 11.612 -5.866 4.235 1.00 0.00 H new ATOM 0 HB3 GLU A 86 11.138 -7.420 3.578 1.00 0.00 H new ATOM 0 HG2 GLU A 86 13.594 -7.980 3.252 1.00 0.00 H new ATOM 0 HG3 GLU A 86 14.011 -6.465 4.028 1.00 0.00 H new ATOM 738 N GLU A 87 14.350 -5.459 1.800 1.00 0.00 N ATOM 739 CA GLU A 87 15.475 -4.535 1.732 1.00 0.00 C ATOM 740 C GLU A 87 15.299 -3.539 0.588 1.00 0.00 C ATOM 741 O GLU A 87 15.580 -2.351 0.744 1.00 0.00 O ATOM 742 CB GLU A 87 16.775 -5.317 1.532 1.00 0.00 C ATOM 743 CG GLU A 87 17.108 -6.088 2.812 1.00 0.00 C ATOM 744 CD GLU A 87 18.304 -7.003 2.572 1.00 0.00 C ATOM 745 OE1 GLU A 87 18.674 -7.174 1.423 1.00 0.00 O ATOM 746 OE2 GLU A 87 18.830 -7.523 3.543 1.00 0.00 O ATOM 0 H GLU A 87 14.588 -6.435 1.623 1.00 0.00 H new ATOM 0 HA GLU A 87 15.517 -3.981 2.669 1.00 0.00 H new ATOM 0 HB2 GLU A 87 16.672 -6.008 0.695 1.00 0.00 H new ATOM 0 HB3 GLU A 87 17.588 -4.635 1.284 1.00 0.00 H new ATOM 0 HG2 GLU A 87 17.329 -5.390 3.620 1.00 0.00 H new ATOM 0 HG3 GLU A 87 16.246 -6.677 3.127 1.00 0.00 H new ATOM 753 N GLN A 88 14.832 -4.027 -0.556 1.00 0.00 N ATOM 754 CA GLN A 88 14.622 -3.159 -1.713 1.00 0.00 C ATOM 755 C GLN A 88 13.536 -2.125 -1.425 1.00 0.00 C ATOM 756 O GLN A 88 13.648 -0.964 -1.816 1.00 0.00 O ATOM 757 CB GLN A 88 14.226 -3.998 -2.931 1.00 0.00 C ATOM 758 CG GLN A 88 14.128 -3.099 -4.166 1.00 0.00 C ATOM 759 CD GLN A 88 13.818 -3.940 -5.400 1.00 0.00 C ATOM 760 OE1 GLN A 88 13.714 -5.163 -5.309 1.00 0.00 O ATOM 761 NE2 GLN A 88 13.664 -3.354 -6.557 1.00 0.00 N ATOM 0 H GLN A 88 14.594 -5.007 -0.708 1.00 0.00 H new ATOM 0 HA GLN A 88 15.555 -2.635 -1.921 1.00 0.00 H new ATOM 0 HB2 GLN A 88 14.963 -4.784 -3.099 1.00 0.00 H new ATOM 0 HB3 GLN A 88 13.270 -4.490 -2.751 1.00 0.00 H new ATOM 0 HG2 GLN A 88 13.349 -2.351 -4.020 1.00 0.00 H new ATOM 0 HG3 GLN A 88 15.065 -2.560 -4.309 1.00 0.00 H new ATOM 0 HE21 GLN A 88 13.750 -2.340 -6.631 1.00 0.00 H new ATOM 0 HE22 GLN A 88 13.457 -3.910 -7.387 1.00 0.00 H new ATOM 770 N ALA A 89 12.480 -2.566 -0.750 1.00 0.00 N ATOM 771 CA ALA A 89 11.359 -1.691 -0.418 1.00 0.00 C ATOM 772 C ALA A 89 11.794 -0.530 0.475 1.00 0.00 C ATOM 773 O ALA A 89 11.336 0.599 0.300 1.00 0.00 O ATOM 774 CB ALA A 89 10.268 -2.492 0.290 1.00 0.00 C ATOM 0 H ALA A 89 12.376 -3.526 -0.421 1.00 0.00 H new ATOM 0 HA ALA A 89 10.975 -1.278 -1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 89 9.434 -1.834 0.535 1.00 0.00 H new ATOM 0 HB2 ALA A 89 9.919 -3.290 -0.365 1.00 0.00 H new ATOM 0 HB3 ALA A 89 10.670 -2.924 1.206 1.00 0.00 H new ATOM 780 N LYS A 90 12.680 -0.808 1.426 1.00 0.00 N ATOM 781 CA LYS A 90 13.162 0.234 2.326 1.00 0.00 C ATOM 782 C LYS A 90 14.274 1.039 1.655 1.00 0.00 C ATOM 783 O LYS A 90 14.531 2.186 2.018 1.00 0.00 O ATOM 784 CB LYS A 90 13.698 -0.389 3.621 1.00 0.00 C ATOM 785 CG LYS A 90 12.624 -1.252 4.307 1.00 0.00 C ATOM 786 CD LYS A 90 11.446 -0.394 4.781 1.00 0.00 C ATOM 787 CE LYS A 90 10.537 -1.238 5.680 1.00 0.00 C ATOM 788 NZ LYS A 90 9.376 -0.417 6.128 1.00 0.00 N ATOM 0 H LYS A 90 13.075 -1.734 1.593 1.00 0.00 H new ATOM 0 HA LYS A 90 12.329 0.896 2.562 1.00 0.00 H new ATOM 0 HB2 LYS A 90 14.573 -1.000 3.399 1.00 0.00 H new ATOM 0 HB3 LYS A 90 14.024 0.399 4.300 1.00 0.00 H new ATOM 0 HG2 LYS A 90 12.267 -2.013 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 90 13.062 -1.775 5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 90 11.811 0.476 5.327 1.00 0.00 H new ATOM 0 HD3 LYS A 90 10.885 -0.021 3.924 1.00 0.00 H new ATOM 0 HE2 LYS A 90 10.187 -2.116 5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 90 11.096 -1.598 6.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 8.760 -0.991 6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 9.719 0.408 6.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 8.838 -0.094 5.298 1.00 0.00 H new ATOM 802 N ALA A 91 14.951 0.412 0.700 1.00 0.00 N ATOM 803 CA ALA A 91 16.064 1.053 0.010 1.00 0.00 C ATOM 804 C ALA A 91 15.633 2.343 -0.683 1.00 0.00 C ATOM 805 O ALA A 91 16.376 3.325 -0.679 1.00 0.00 O ATOM 806 CB ALA A 91 16.654 0.094 -1.027 1.00 0.00 C ATOM 0 H ALA A 91 14.749 -0.537 0.386 1.00 0.00 H new ATOM 0 HA ALA A 91 16.815 1.304 0.759 1.00 0.00 H new ATOM 0 HB1 ALA A 91 17.485 0.579 -1.539 1.00 0.00 H new ATOM 0 HB2 ALA A 91 17.011 -0.807 -0.528 1.00 0.00 H new ATOM 0 HB3 ALA A 91 15.887 -0.174 -1.753 1.00 0.00 H new ATOM 812 N TYR A 92 14.447 2.350 -1.279 1.00 0.00 N ATOM 813 CA TYR A 92 13.960 3.541 -1.967 1.00 0.00 C ATOM 814 C TYR A 92 13.854 4.723 -1.011 1.00 0.00 C ATOM 815 O TYR A 92 14.154 5.857 -1.380 1.00 0.00 O ATOM 816 CB TYR A 92 12.590 3.264 -2.584 1.00 0.00 C ATOM 817 CG TYR A 92 12.108 4.496 -3.314 1.00 0.00 C ATOM 818 CD1 TYR A 92 12.620 4.802 -4.581 1.00 0.00 C ATOM 819 CD2 TYR A 92 11.150 5.330 -2.726 1.00 0.00 C ATOM 820 CE1 TYR A 92 12.171 5.943 -5.260 1.00 0.00 C ATOM 821 CE2 TYR A 92 10.703 6.470 -3.403 1.00 0.00 C ATOM 822 CZ TYR A 92 11.214 6.777 -4.671 1.00 0.00 C ATOM 823 OH TYR A 92 10.772 7.899 -5.340 1.00 0.00 O ATOM 0 H TYR A 92 13.810 1.554 -1.301 1.00 0.00 H new ATOM 0 HA TYR A 92 14.674 3.792 -2.752 1.00 0.00 H new ATOM 0 HB2 TYR A 92 12.653 2.422 -3.273 1.00 0.00 H new ATOM 0 HB3 TYR A 92 11.878 2.987 -1.806 1.00 0.00 H new ATOM 0 HD1 TYR A 92 13.360 4.159 -5.035 1.00 0.00 H new ATOM 0 HD2 TYR A 92 10.755 5.093 -1.749 1.00 0.00 H new ATOM 0 HE1 TYR A 92 12.564 6.179 -6.238 1.00 0.00 H new ATOM 0 HE2 TYR A 92 9.964 7.113 -2.948 1.00 0.00 H new ATOM 0 HH TYR A 92 10.108 8.366 -4.792 1.00 0.00 H new