USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=7 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 Single : A 56 LYS NZ :NH3+ 134:sc= -0.0572 (180deg=-0.464) USER MOD Single : A 60 SER OG : rot 72:sc= 0.127 USER MOD Single : A 61 GLN : amide:sc= -0.0396 K(o=-0.04,f=-1.4!) USER MOD Single : A 65 TYR OH : rot 180:sc=-0.00358 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= -1.9! C(o=-1.9!,f=-3.3!) USER MOD Single : A 74 SER OG : rot 180:sc= -0.143 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -7.76! C(o=-7.8!,f=-7.7!) USER MOD Single : A 85 THR OG1 : rot -110:sc= -1.64 USER MOD Single : A 88 GLN : amide:sc= -2.63! C(o=-2.6!,f=-4.7!) 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 -32.330 2.643 -1.967 1.00 0.00 N ATOM 214 CA VAL A 54 -31.444 1.537 -2.316 1.00 0.00 C ATOM 215 C VAL A 54 -30.161 1.578 -1.487 1.00 0.00 C ATOM 216 O VAL A 54 -29.597 2.643 -1.235 1.00 0.00 O ATOM 217 CB VAL A 54 -31.112 1.582 -3.809 1.00 0.00 C ATOM 218 CG1 VAL A 54 -30.148 0.444 -4.151 1.00 0.00 C ATOM 219 CG2 VAL A 54 -32.398 1.416 -4.620 1.00 0.00 C ATOM 0 HA VAL A 54 -31.960 0.603 -2.093 1.00 0.00 H new ATOM 0 HB VAL A 54 -30.648 2.538 -4.050 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -29.911 0.475 -5.214 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -29.232 0.557 -3.571 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -30.614 -0.512 -3.911 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -32.164 1.448 -5.684 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -32.859 0.458 -4.378 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -33.089 2.223 -4.376 1.00 0.00 H new ATOM 229 N VAL A 55 -29.724 0.401 -1.052 1.00 0.00 N ATOM 230 CA VAL A 55 -28.521 0.268 -0.231 1.00 0.00 C ATOM 231 C VAL A 55 -27.320 0.990 -0.849 1.00 0.00 C ATOM 232 O VAL A 55 -26.273 1.109 -0.213 1.00 0.00 O ATOM 233 CB VAL A 55 -28.188 -1.217 -0.053 1.00 0.00 C ATOM 234 CG1 VAL A 55 -27.717 -1.796 -1.390 1.00 0.00 C ATOM 235 CG2 VAL A 55 -27.075 -1.383 0.988 1.00 0.00 C ATOM 0 H VAL A 55 -30.189 -0.484 -1.256 1.00 0.00 H new ATOM 0 HA VAL A 55 -28.725 0.731 0.735 1.00 0.00 H new ATOM 0 HB VAL A 55 -29.080 -1.744 0.286 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -27.480 -2.853 -1.266 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -28.508 -1.687 -2.132 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -26.828 -1.261 -1.725 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -26.844 -2.441 1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -26.183 -0.853 0.654 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -27.405 -0.973 1.942 1.00 0.00 H new ATOM 245 N LYS A 56 -27.458 1.454 -2.086 1.00 0.00 N ATOM 246 CA LYS A 56 -26.349 2.137 -2.748 1.00 0.00 C ATOM 247 C LYS A 56 -25.761 3.218 -1.847 1.00 0.00 C ATOM 248 O LYS A 56 -24.577 3.540 -1.944 1.00 0.00 O ATOM 249 CB LYS A 56 -26.814 2.764 -4.068 1.00 0.00 C ATOM 250 CG LYS A 56 -27.847 3.862 -3.792 1.00 0.00 C ATOM 251 CD LYS A 56 -28.356 4.427 -5.119 1.00 0.00 C ATOM 252 CE LYS A 56 -29.436 5.477 -4.844 1.00 0.00 C ATOM 253 NZ LYS A 56 -28.845 6.609 -4.079 1.00 0.00 N ATOM 0 H LYS A 56 -28.309 1.373 -2.643 1.00 0.00 H new ATOM 0 HA LYS A 56 -25.578 1.396 -2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -25.961 3.182 -4.602 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -27.248 1.998 -4.711 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -28.678 3.458 -3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -27.399 4.656 -3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -27.533 4.874 -5.676 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -28.761 3.625 -5.737 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -29.854 5.838 -5.783 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -30.256 5.032 -4.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -29.151 7.510 -4.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -29.163 6.563 -3.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -27.807 6.546 -4.112 1.00 0.00 H new ATOM 267 N VAL A 57 -26.585 3.771 -0.963 1.00 0.00 N ATOM 268 CA VAL A 57 -26.113 4.806 -0.050 1.00 0.00 C ATOM 269 C VAL A 57 -25.012 4.246 0.844 1.00 0.00 C ATOM 270 O VAL A 57 -23.964 4.866 1.026 1.00 0.00 O ATOM 271 CB VAL A 57 -27.269 5.311 0.815 1.00 0.00 C ATOM 272 CG1 VAL A 57 -26.723 6.223 1.914 1.00 0.00 C ATOM 273 CG2 VAL A 57 -28.251 6.099 -0.057 1.00 0.00 C ATOM 0 H VAL A 57 -27.569 3.525 -0.859 1.00 0.00 H new ATOM 0 HA VAL A 57 -25.716 5.636 -0.635 1.00 0.00 H new ATOM 0 HB VAL A 57 -27.782 4.462 1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -27.547 6.583 2.531 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -26.022 5.665 2.535 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -26.211 7.072 1.461 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -29.075 6.460 0.558 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -27.737 6.948 -0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -28.641 5.451 -0.842 1.00 0.00 H new ATOM 283 N VAL A 58 -25.259 3.060 1.388 1.00 0.00 N ATOM 284 CA VAL A 58 -24.291 2.397 2.253 1.00 0.00 C ATOM 285 C VAL A 58 -23.026 2.046 1.476 1.00 0.00 C ATOM 286 O VAL A 58 -21.914 2.170 1.987 1.00 0.00 O ATOM 287 CB VAL A 58 -24.900 1.123 2.840 1.00 0.00 C ATOM 288 CG1 VAL A 58 -23.812 0.321 3.556 1.00 0.00 C ATOM 289 CG2 VAL A 58 -25.996 1.497 3.839 1.00 0.00 C ATOM 0 H VAL A 58 -26.123 2.537 1.245 1.00 0.00 H new ATOM 0 HA VAL A 58 -24.029 3.080 3.061 1.00 0.00 H new ATOM 0 HB VAL A 58 -25.327 0.521 2.038 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -24.245 -0.587 3.975 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -23.029 0.055 2.846 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -23.385 0.923 4.358 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -26.431 0.590 4.258 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -25.568 2.098 4.641 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -26.772 2.070 3.331 1.00 0.00 H new ATOM 299 N GLU A 59 -23.212 1.584 0.242 1.00 0.00 N ATOM 300 CA GLU A 59 -22.088 1.191 -0.597 1.00 0.00 C ATOM 301 C GLU A 59 -21.144 2.363 -0.856 1.00 0.00 C ATOM 302 O GLU A 59 -19.927 2.192 -0.858 1.00 0.00 O ATOM 303 CB GLU A 59 -22.602 0.646 -1.931 1.00 0.00 C ATOM 304 CG GLU A 59 -23.276 -0.708 -1.701 1.00 0.00 C ATOM 305 CD GLU A 59 -23.945 -1.183 -2.985 1.00 0.00 C ATOM 306 OE1 GLU A 59 -24.057 -0.387 -3.902 1.00 0.00 O ATOM 307 OE2 GLU A 59 -24.336 -2.338 -3.035 1.00 0.00 O ATOM 0 H GLU A 59 -24.127 1.474 -0.196 1.00 0.00 H new ATOM 0 HA GLU A 59 -21.532 0.417 -0.068 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -23.310 1.346 -2.374 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -21.777 0.539 -2.635 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -22.538 -1.440 -1.374 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -24.016 -0.624 -0.905 1.00 0.00 H new ATOM 314 N SER A 60 -21.702 3.551 -1.076 1.00 0.00 N ATOM 315 CA SER A 60 -20.876 4.727 -1.331 1.00 0.00 C ATOM 316 C SER A 60 -19.987 5.026 -0.128 1.00 0.00 C ATOM 317 O SER A 60 -18.820 5.385 -0.276 1.00 0.00 O ATOM 318 CB SER A 60 -21.763 5.935 -1.625 1.00 0.00 C ATOM 319 OG SER A 60 -22.460 5.719 -2.846 1.00 0.00 O ATOM 0 H SER A 60 -22.707 3.724 -1.083 1.00 0.00 H new ATOM 0 HA SER A 60 -20.244 4.524 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 60 -22.471 6.088 -0.811 1.00 0.00 H new ATOM 0 HB3 SER A 60 -21.157 6.838 -1.694 1.00 0.00 H new ATOM 0 HG SER A 60 -23.151 5.037 -2.712 1.00 0.00 H new ATOM 325 N GLN A 61 -20.550 4.871 1.065 1.00 0.00 N ATOM 326 CA GLN A 61 -19.804 5.122 2.292 1.00 0.00 C ATOM 327 C GLN A 61 -18.672 4.110 2.447 1.00 0.00 C ATOM 328 O GLN A 61 -17.635 4.408 3.038 1.00 0.00 O ATOM 329 CB GLN A 61 -20.740 5.039 3.500 1.00 0.00 C ATOM 330 CG GLN A 61 -21.692 6.237 3.486 1.00 0.00 C ATOM 331 CD GLN A 61 -22.763 6.066 4.559 1.00 0.00 C ATOM 332 OE1 GLN A 61 -23.132 4.940 4.893 1.00 0.00 O ATOM 333 NE2 GLN A 61 -23.283 7.122 5.121 1.00 0.00 N ATOM 0 H GLN A 61 -21.515 4.574 1.208 1.00 0.00 H new ATOM 0 HA GLN A 61 -19.375 6.122 2.237 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -21.307 4.109 3.472 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -20.161 5.031 4.423 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -21.134 7.157 3.661 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -22.159 6.329 2.506 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -22.974 8.053 4.841 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -23.998 7.017 5.840 1.00 0.00 H new ATOM 342 N ALA A 62 -18.880 2.915 1.905 1.00 0.00 N ATOM 343 CA ALA A 62 -17.870 1.865 1.978 1.00 0.00 C ATOM 344 C ALA A 62 -16.910 1.954 0.794 1.00 0.00 C ATOM 345 O ALA A 62 -15.890 1.266 0.758 1.00 0.00 O ATOM 346 CB ALA A 62 -18.545 0.493 1.988 1.00 0.00 C ATOM 0 H ALA A 62 -19.733 2.650 1.413 1.00 0.00 H new ATOM 0 HA ALA A 62 -17.302 1.999 2.899 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -17.785 -0.286 2.043 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -19.204 0.418 2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -19.128 0.368 1.076 1.00 0.00 H new ATOM 352 N GLU A 63 -17.250 2.798 -0.179 1.00 0.00 N ATOM 353 CA GLU A 63 -16.416 2.959 -1.367 1.00 0.00 C ATOM 354 C GLU A 63 -15.034 3.488 -0.989 1.00 0.00 C ATOM 355 O GLU A 63 -14.020 3.032 -1.521 1.00 0.00 O ATOM 356 CB GLU A 63 -17.091 3.922 -2.353 1.00 0.00 C ATOM 357 CG GLU A 63 -16.247 4.065 -3.627 1.00 0.00 C ATOM 358 CD GLU A 63 -16.135 2.720 -4.339 1.00 0.00 C ATOM 359 OE1 GLU A 63 -16.973 1.869 -4.092 1.00 0.00 O ATOM 360 OE2 GLU A 63 -15.211 2.562 -5.120 1.00 0.00 O ATOM 0 H GLU A 63 -18.090 3.376 -0.168 1.00 0.00 H new ATOM 0 HA GLU A 63 -16.296 1.984 -1.839 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -18.085 3.554 -2.607 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -17.223 4.898 -1.885 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.701 4.800 -4.292 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -15.253 4.435 -3.374 1.00 0.00 H new ATOM 367 N LEU A 64 -14.997 4.456 -0.079 1.00 0.00 N ATOM 368 CA LEU A 64 -13.728 5.036 0.345 1.00 0.00 C ATOM 369 C LEU A 64 -12.848 3.973 0.994 1.00 0.00 C ATOM 370 O LEU A 64 -11.641 3.925 0.759 1.00 0.00 O ATOM 371 CB LEU A 64 -13.977 6.173 1.340 1.00 0.00 C ATOM 372 CG LEU A 64 -14.630 7.359 0.621 1.00 0.00 C ATOM 373 CD1 LEU A 64 -15.055 8.405 1.652 1.00 0.00 C ATOM 374 CD2 LEU A 64 -13.642 7.994 -0.368 1.00 0.00 C ATOM 0 H LEU A 64 -15.821 4.852 0.374 1.00 0.00 H new ATOM 0 HA LEU A 64 -13.218 5.430 -0.534 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -14.621 5.827 2.148 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -13.036 6.484 1.793 1.00 0.00 H new ATOM 0 HG LEU A 64 -15.501 7.002 0.072 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -15.520 9.250 1.143 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -15.769 7.962 2.346 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -14.180 8.750 2.202 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -14.120 8.835 -0.871 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -12.763 8.346 0.172 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -13.341 7.252 -1.108 1.00 0.00 H new ATOM 386 N TYR A 65 -13.462 3.118 1.805 1.00 0.00 N ATOM 387 CA TYR A 65 -12.723 2.054 2.475 1.00 0.00 C ATOM 388 C TYR A 65 -12.078 1.127 1.448 1.00 0.00 C ATOM 389 O TYR A 65 -10.891 0.816 1.534 1.00 0.00 O ATOM 390 CB TYR A 65 -13.667 1.250 3.371 1.00 0.00 C ATOM 391 CG TYR A 65 -12.919 0.091 3.984 1.00 0.00 C ATOM 392 CD1 TYR A 65 -12.064 0.306 5.071 1.00 0.00 C ATOM 393 CD2 TYR A 65 -13.082 -1.199 3.465 1.00 0.00 C ATOM 394 CE1 TYR A 65 -11.372 -0.770 5.641 1.00 0.00 C ATOM 395 CE2 TYR A 65 -12.390 -2.275 4.034 1.00 0.00 C ATOM 396 CZ TYR A 65 -11.534 -2.061 5.121 1.00 0.00 C ATOM 397 OH TYR A 65 -10.853 -3.121 5.682 1.00 0.00 O ATOM 0 H TYR A 65 -14.460 3.140 2.013 1.00 0.00 H new ATOM 0 HA TYR A 65 -11.940 2.504 3.085 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -14.073 1.889 4.155 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -14.513 0.883 2.789 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -11.938 1.302 5.470 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -13.741 -1.364 2.626 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -10.714 -0.605 6.481 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -12.517 -3.270 3.634 1.00 0.00 H new ATOM 0 HH TYR A 65 -11.079 -3.945 5.203 1.00 0.00 H new ATOM 407 N SER A 66 -12.875 0.694 0.476 1.00 0.00 N ATOM 408 CA SER A 66 -12.385 -0.194 -0.570 1.00 0.00 C ATOM 409 C SER A 66 -11.317 0.498 -1.409 1.00 0.00 C ATOM 410 O SER A 66 -10.332 -0.119 -1.813 1.00 0.00 O ATOM 411 CB SER A 66 -13.540 -0.626 -1.472 1.00 0.00 C ATOM 412 OG SER A 66 -14.452 -1.420 -0.723 1.00 0.00 O ATOM 0 H SER A 66 -13.860 0.943 0.392 1.00 0.00 H new ATOM 0 HA SER A 66 -11.945 -1.071 -0.095 1.00 0.00 H new ATOM 0 HB2 SER A 66 -14.049 0.250 -1.875 1.00 0.00 H new ATOM 0 HB3 SER A 66 -13.160 -1.193 -2.322 1.00 0.00 H new ATOM 0 HG SER A 66 -15.195 -1.697 -1.299 1.00 0.00 H new ATOM 418 N LEU A 67 -11.531 1.781 -1.679 1.00 0.00 N ATOM 419 CA LEU A 67 -10.592 2.551 -2.486 1.00 0.00 C ATOM 420 C LEU A 67 -9.213 2.578 -1.833 1.00 0.00 C ATOM 421 O LEU A 67 -8.200 2.359 -2.498 1.00 0.00 O ATOM 422 CB LEU A 67 -11.124 3.981 -2.658 1.00 0.00 C ATOM 423 CG LEU A 67 -10.157 4.816 -3.505 1.00 0.00 C ATOM 424 CD1 LEU A 67 -10.008 4.187 -4.892 1.00 0.00 C ATOM 425 CD2 LEU A 67 -10.720 6.232 -3.655 1.00 0.00 C ATOM 0 H LEU A 67 -12.342 2.307 -1.353 1.00 0.00 H new ATOM 0 HA LEU A 67 -10.494 2.078 -3.463 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -12.104 3.956 -3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -11.256 4.446 -1.681 1.00 0.00 H new ATOM 0 HG LEU A 67 -9.183 4.850 -3.017 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -9.320 4.784 -5.490 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -9.617 3.174 -4.792 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -10.981 4.154 -5.383 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -10.038 6.833 -4.256 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -11.692 6.187 -4.145 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -10.831 6.686 -2.670 1.00 0.00 H new ATOM 437 N GLU A 68 -9.174 2.842 -0.530 1.00 0.00 N ATOM 438 CA GLU A 68 -7.903 2.884 0.185 1.00 0.00 C ATOM 439 C GLU A 68 -7.235 1.513 0.155 1.00 0.00 C ATOM 440 O GLU A 68 -6.021 1.403 -0.020 1.00 0.00 O ATOM 441 CB GLU A 68 -8.132 3.315 1.636 1.00 0.00 C ATOM 442 CG GLU A 68 -8.532 4.792 1.673 1.00 0.00 C ATOM 443 CD GLU A 68 -8.933 5.189 3.089 1.00 0.00 C ATOM 444 OE1 GLU A 68 -9.104 4.300 3.907 1.00 0.00 O ATOM 445 OE2 GLU A 68 -9.063 6.377 3.336 1.00 0.00 O ATOM 0 H GLU A 68 -9.996 3.028 0.045 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.251 3.607 -0.305 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -8.913 2.704 2.089 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -7.225 3.158 2.221 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -7.701 5.411 1.335 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -9.361 4.970 0.988 1.00 0.00 H new ATOM 452 N LYS A 69 -8.043 0.472 0.323 1.00 0.00 N ATOM 453 CA LYS A 69 -7.533 -0.894 0.309 1.00 0.00 C ATOM 454 C LYS A 69 -7.056 -1.266 -1.092 1.00 0.00 C ATOM 455 O LYS A 69 -6.027 -1.921 -1.259 1.00 0.00 O ATOM 456 CB LYS A 69 -8.630 -1.869 0.751 1.00 0.00 C ATOM 457 CG LYS A 69 -8.027 -3.256 1.001 1.00 0.00 C ATOM 458 CD LYS A 69 -7.583 -3.369 2.463 1.00 0.00 C ATOM 459 CE LYS A 69 -8.785 -3.723 3.343 1.00 0.00 C ATOM 460 NZ LYS A 69 -8.815 -5.195 3.571 1.00 0.00 N ATOM 0 H LYS A 69 -9.050 0.547 0.470 1.00 0.00 H new ATOM 0 HA LYS A 69 -6.693 -0.957 1.001 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -9.110 -1.503 1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -9.403 -1.932 -0.015 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -8.761 -4.029 0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -7.177 -3.418 0.339 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -6.812 -4.133 2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -7.143 -2.428 2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -8.719 -3.198 4.296 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -9.709 -3.399 2.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -9.631 -5.437 4.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -8.897 -5.686 2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.938 -5.491 4.046 1.00 0.00 H new ATOM 474 N ASN A 70 -7.817 -0.842 -2.094 1.00 0.00 N ATOM 475 CA ASN A 70 -7.476 -1.132 -3.482 1.00 0.00 C ATOM 476 C ASN A 70 -7.229 -2.625 -3.659 1.00 0.00 C ATOM 477 O ASN A 70 -6.520 -3.046 -4.571 1.00 0.00 O ATOM 478 CB ASN A 70 -6.230 -0.342 -3.889 1.00 0.00 C ATOM 479 CG ASN A 70 -6.167 -0.209 -5.407 1.00 0.00 C ATOM 480 OD1 ASN A 70 -7.203 -0.118 -6.066 1.00 0.00 O ATOM 481 ND2 ASN A 70 -5.008 -0.184 -6.003 1.00 0.00 N ATOM 0 H ASN A 70 -8.671 -0.298 -1.972 1.00 0.00 H new ATOM 0 HA ASN A 70 -8.308 -0.835 -4.120 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -6.251 0.646 -3.430 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -5.335 -0.845 -3.523 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -4.958 -0.089 -7.017 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -4.151 -0.260 -5.455 1.00 0.00 H new ATOM 488 N GLU A 71 -7.832 -3.419 -2.777 1.00 0.00 N ATOM 489 CA GLU A 71 -7.691 -4.872 -2.828 1.00 0.00 C ATOM 490 C GLU A 71 -6.260 -5.274 -3.176 1.00 0.00 C ATOM 491 O GLU A 71 -6.019 -6.386 -3.650 1.00 0.00 O ATOM 492 CB GLU A 71 -8.655 -5.445 -3.866 1.00 0.00 C ATOM 493 CG GLU A 71 -10.088 -5.056 -3.493 1.00 0.00 C ATOM 494 CD GLU A 71 -11.066 -5.633 -4.512 1.00 0.00 C ATOM 495 OE1 GLU A 71 -11.092 -6.843 -4.661 1.00 0.00 O ATOM 496 OE2 GLU A 71 -11.774 -4.855 -5.129 1.00 0.00 O ATOM 0 H GLU A 71 -8.423 -3.080 -2.018 1.00 0.00 H new ATOM 0 HA GLU A 71 -7.928 -5.274 -1.843 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -8.409 -5.064 -4.857 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -8.560 -6.530 -3.908 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -10.327 -5.427 -2.496 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -10.182 -3.971 -3.460 1.00 0.00 H new ATOM 503 N ASP A 72 -5.317 -4.366 -2.953 1.00 0.00 N ATOM 504 CA ASP A 72 -3.918 -4.645 -3.263 1.00 0.00 C ATOM 505 C ASP A 72 -3.157 -5.125 -2.031 1.00 0.00 C ATOM 506 O ASP A 72 -3.331 -4.597 -0.933 1.00 0.00 O ATOM 507 CB ASP A 72 -3.245 -3.389 -3.819 1.00 0.00 C ATOM 508 CG ASP A 72 -3.752 -3.104 -5.229 1.00 0.00 C ATOM 509 OD1 ASP A 72 -4.407 -3.969 -5.789 1.00 0.00 O ATOM 510 OD2 ASP A 72 -3.475 -2.028 -5.730 1.00 0.00 O ATOM 0 H ASP A 72 -5.491 -3.440 -2.563 1.00 0.00 H new ATOM 0 HA ASP A 72 -3.896 -5.439 -4.010 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -3.453 -2.538 -3.170 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -2.163 -3.522 -3.833 1.00 0.00 H new ATOM 515 N ALA A 73 -2.305 -6.123 -2.233 1.00 0.00 N ATOM 516 CA ALA A 73 -1.501 -6.673 -1.148 1.00 0.00 C ATOM 517 C ALA A 73 -0.437 -5.668 -0.718 1.00 0.00 C ATOM 518 O ALA A 73 -0.018 -4.820 -1.506 1.00 0.00 O ATOM 519 CB ALA A 73 -0.828 -7.970 -1.599 1.00 0.00 C ATOM 0 H ALA A 73 -2.153 -6.568 -3.138 1.00 0.00 H new ATOM 0 HA ALA A 73 -2.156 -6.883 -0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -0.230 -8.373 -0.782 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -1.590 -8.696 -1.883 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -0.184 -7.767 -2.454 1.00 0.00 H new ATOM 525 N SER A 74 0.002 -5.769 0.532 1.00 0.00 N ATOM 526 CA SER A 74 1.025 -4.866 1.048 1.00 0.00 C ATOM 527 C SER A 74 2.412 -5.394 0.703 1.00 0.00 C ATOM 528 O SER A 74 2.576 -6.575 0.395 1.00 0.00 O ATOM 529 CB SER A 74 0.890 -4.727 2.564 1.00 0.00 C ATOM 530 OG SER A 74 1.920 -3.877 3.050 1.00 0.00 O ATOM 0 H SER A 74 -0.331 -6.462 1.203 1.00 0.00 H new ATOM 0 HA SER A 74 0.890 -3.887 0.587 1.00 0.00 H new ATOM 0 HB2 SER A 74 -0.087 -4.316 2.818 1.00 0.00 H new ATOM 0 HB3 SER A 74 0.956 -5.706 3.038 1.00 0.00 H new ATOM 0 HG SER A 74 1.836 -3.784 4.022 1.00 0.00 H new ATOM 536 N LEU A 75 3.409 -4.521 0.765 1.00 0.00 N ATOM 537 CA LEU A 75 4.778 -4.919 0.465 1.00 0.00 C ATOM 538 C LEU A 75 5.324 -5.818 1.571 1.00 0.00 C ATOM 539 O LEU A 75 6.307 -6.532 1.373 1.00 0.00 O ATOM 540 CB LEU A 75 5.666 -3.682 0.328 1.00 0.00 C ATOM 541 CG LEU A 75 5.681 -3.223 -1.131 1.00 0.00 C ATOM 542 CD1 LEU A 75 4.253 -2.917 -1.586 1.00 0.00 C ATOM 543 CD2 LEU A 75 6.539 -1.961 -1.258 1.00 0.00 C ATOM 0 H LEU A 75 3.297 -3.539 1.018 1.00 0.00 H new ATOM 0 HA LEU A 75 4.779 -5.470 -0.475 1.00 0.00 H new ATOM 0 HB2 LEU A 75 5.294 -2.882 0.968 1.00 0.00 H new ATOM 0 HB3 LEU A 75 6.679 -3.910 0.659 1.00 0.00 H new ATOM 0 HG LEU A 75 6.099 -4.012 -1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 75 4.265 -2.590 -2.626 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.642 -3.815 -1.495 1.00 0.00 H new ATOM 0 HD13 LEU A 75 3.834 -2.128 -0.962 1.00 0.00 H new ATOM 0 HD21 LEU A 75 6.551 -1.632 -2.297 1.00 0.00 H new ATOM 0 HD22 LEU A 75 6.121 -1.172 -0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 75 7.557 -2.179 -0.935 1.00 0.00 H new ATOM 555 N ARG A 76 4.672 -5.789 2.731 1.00 0.00 N ATOM 556 CA ARG A 76 5.094 -6.618 3.855 1.00 0.00 C ATOM 557 C ARG A 76 4.508 -8.021 3.731 1.00 0.00 C ATOM 558 O ARG A 76 5.160 -9.012 4.065 1.00 0.00 O ATOM 559 CB ARG A 76 4.636 -5.982 5.169 1.00 0.00 C ATOM 560 CG ARG A 76 5.407 -4.682 5.402 1.00 0.00 C ATOM 561 CD ARG A 76 4.942 -4.036 6.708 1.00 0.00 C ATOM 562 NE ARG A 76 5.654 -2.784 6.934 1.00 0.00 N ATOM 563 CZ ARG A 76 6.863 -2.772 7.484 1.00 0.00 C ATOM 564 NH1 ARG A 76 7.480 -1.638 7.680 1.00 0.00 N ATOM 565 NH2 ARG A 76 7.435 -3.893 7.830 1.00 0.00 N ATOM 0 H ARG A 76 3.856 -5.205 2.916 1.00 0.00 H new ATOM 0 HA ARG A 76 6.182 -6.690 3.847 1.00 0.00 H new ATOM 0 HB2 ARG A 76 3.565 -5.781 5.134 1.00 0.00 H new ATOM 0 HB3 ARG A 76 4.804 -6.671 5.997 1.00 0.00 H new ATOM 0 HG2 ARG A 76 6.477 -4.885 5.446 1.00 0.00 H new ATOM 0 HG3 ARG A 76 5.246 -3.998 4.569 1.00 0.00 H new ATOM 0 HD2 ARG A 76 3.869 -3.850 6.668 1.00 0.00 H new ATOM 0 HD3 ARG A 76 5.116 -4.717 7.541 1.00 0.00 H new ATOM 0 HE ARG A 76 5.216 -1.903 6.665 1.00 0.00 H new ATOM 0 HH11 ARG A 76 7.034 -0.761 7.411 1.00 0.00 H new ATOM 0 HH12 ARG A 76 8.408 -1.629 8.102 1.00 0.00 H new ATOM 0 HH21 ARG A 76 6.954 -4.779 7.678 1.00 0.00 H new ATOM 0 HH22 ARG A 76 8.363 -3.883 8.252 1.00 0.00 H new ATOM 579 N LYS A 77 3.273 -8.097 3.243 1.00 0.00 N ATOM 580 CA LYS A 77 2.600 -9.380 3.069 1.00 0.00 C ATOM 581 C LYS A 77 3.235 -10.161 1.925 1.00 0.00 C ATOM 582 O LYS A 77 3.090 -11.380 1.837 1.00 0.00 O ATOM 583 CB LYS A 77 1.105 -9.174 2.798 1.00 0.00 C ATOM 584 CG LYS A 77 0.418 -8.667 4.074 1.00 0.00 C ATOM 585 CD LYS A 77 -1.108 -8.687 3.907 1.00 0.00 C ATOM 586 CE LYS A 77 -1.561 -7.593 2.936 1.00 0.00 C ATOM 587 NZ LYS A 77 -3.051 -7.530 2.925 1.00 0.00 N ATOM 0 H LYS A 77 2.719 -7.288 2.962 1.00 0.00 H new ATOM 0 HA LYS A 77 2.711 -9.951 3.991 1.00 0.00 H new ATOM 0 HB2 LYS A 77 0.967 -8.457 1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 77 0.651 -10.111 2.475 1.00 0.00 H new ATOM 0 HG2 LYS A 77 0.705 -9.290 4.921 1.00 0.00 H new ATOM 0 HG3 LYS A 77 0.752 -7.654 4.296 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.426 -9.662 3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -1.587 -8.542 4.875 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -1.147 -6.630 3.236 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -1.187 -7.803 1.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -3.362 -6.788 2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -3.435 -8.447 2.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -3.396 -7.311 3.881 1.00 0.00 H new ATOM 601 N LEU A 78 3.962 -9.453 1.066 1.00 0.00 N ATOM 602 CA LEU A 78 4.645 -10.097 -0.049 1.00 0.00 C ATOM 603 C LEU A 78 6.044 -10.510 0.398 1.00 0.00 C ATOM 604 O LEU A 78 6.418 -11.680 0.319 1.00 0.00 O ATOM 605 CB LEU A 78 4.743 -9.129 -1.234 1.00 0.00 C ATOM 606 CG LEU A 78 3.701 -9.492 -2.299 1.00 0.00 C ATOM 607 CD1 LEU A 78 4.059 -10.833 -2.945 1.00 0.00 C ATOM 608 CD2 LEU A 78 2.319 -9.594 -1.650 1.00 0.00 C ATOM 0 H LEU A 78 4.092 -8.443 1.120 1.00 0.00 H new ATOM 0 HA LEU A 78 4.083 -10.977 -0.362 1.00 0.00 H new ATOM 0 HB2 LEU A 78 4.584 -8.106 -0.892 1.00 0.00 H new ATOM 0 HB3 LEU A 78 5.744 -9.169 -1.665 1.00 0.00 H new ATOM 0 HG LEU A 78 3.690 -8.716 -3.065 1.00 0.00 H new ATOM 0 HD11 LEU A 78 3.314 -11.083 -3.700 1.00 0.00 H new ATOM 0 HD12 LEU A 78 5.040 -10.761 -3.414 1.00 0.00 H new ATOM 0 HD13 LEU A 78 4.078 -11.611 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU A 78 1.579 -9.852 -2.408 1.00 0.00 H new ATOM 0 HD22 LEU A 78 2.334 -10.366 -0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 78 2.057 -8.637 -1.199 1.00 0.00 H new ATOM 620 N GLN A 79 6.813 -9.525 0.853 1.00 0.00 N ATOM 621 CA GLN A 79 8.181 -9.768 1.302 1.00 0.00 C ATOM 622 C GLN A 79 8.230 -10.941 2.271 1.00 0.00 C ATOM 623 O GLN A 79 9.250 -11.618 2.381 1.00 0.00 O ATOM 624 CB GLN A 79 8.739 -8.514 1.984 1.00 0.00 C ATOM 625 CG GLN A 79 10.247 -8.672 2.218 1.00 0.00 C ATOM 626 CD GLN A 79 10.494 -9.560 3.434 1.00 0.00 C ATOM 627 OE1 GLN A 79 9.690 -9.577 4.366 1.00 0.00 O ATOM 628 NE2 GLN A 79 11.565 -10.306 3.479 1.00 0.00 N ATOM 0 H GLN A 79 6.513 -8.552 0.921 1.00 0.00 H new ATOM 0 HA GLN A 79 8.790 -10.009 0.431 1.00 0.00 H new ATOM 0 HB2 GLN A 79 8.548 -7.638 1.364 1.00 0.00 H new ATOM 0 HB3 GLN A 79 8.230 -8.350 2.934 1.00 0.00 H new ATOM 0 HG2 GLN A 79 10.717 -9.109 1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 79 10.704 -7.695 2.372 1.00 0.00 H new ATOM 0 HE21 GLN A 79 12.230 -10.291 2.706 1.00 0.00 H new ATOM 0 HE22 GLN A 79 11.736 -10.904 4.287 1.00 0.00 H new ATOM 637 N ALA A 80 7.124 -11.194 2.961 1.00 0.00 N ATOM 638 CA ALA A 80 7.067 -12.308 3.896 1.00 0.00 C ATOM 639 C ALA A 80 7.308 -13.618 3.154 1.00 0.00 C ATOM 640 O ALA A 80 7.959 -14.527 3.668 1.00 0.00 O ATOM 641 CB ALA A 80 5.701 -12.348 4.583 1.00 0.00 C ATOM 0 H ALA A 80 6.264 -10.649 2.892 1.00 0.00 H new ATOM 0 HA ALA A 80 7.841 -12.175 4.652 1.00 0.00 H new ATOM 0 HB1 ALA A 80 5.669 -13.185 5.280 1.00 0.00 H new ATOM 0 HB2 ALA A 80 5.539 -11.417 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 80 4.920 -12.471 3.833 1.00 0.00 H new ATOM 647 N ASP A 81 6.784 -13.698 1.933 1.00 0.00 N ATOM 648 CA ASP A 81 6.953 -14.889 1.111 1.00 0.00 C ATOM 649 C ASP A 81 8.388 -14.980 0.599 1.00 0.00 C ATOM 650 O ASP A 81 8.832 -16.036 0.149 1.00 0.00 O ATOM 651 CB ASP A 81 5.987 -14.847 -0.074 1.00 0.00 C ATOM 652 CG ASP A 81 4.556 -15.058 0.411 1.00 0.00 C ATOM 653 OD1 ASP A 81 4.391 -15.471 1.547 1.00 0.00 O ATOM 654 OD2 ASP A 81 3.647 -14.805 -0.361 1.00 0.00 O ATOM 0 H ASP A 81 6.241 -12.954 1.494 1.00 0.00 H new ATOM 0 HA ASP A 81 6.738 -15.766 1.721 1.00 0.00 H new ATOM 0 HB2 ASP A 81 6.068 -13.888 -0.586 1.00 0.00 H new ATOM 0 HB3 ASP A 81 6.252 -15.618 -0.797 1.00 0.00 H new ATOM 659 N GLY A 82 9.108 -13.863 0.671 1.00 0.00 N ATOM 660 CA GLY A 82 10.496 -13.825 0.213 1.00 0.00 C ATOM 661 C GLY A 82 10.581 -13.532 -1.284 1.00 0.00 C ATOM 662 O GLY A 82 11.662 -13.582 -1.872 1.00 0.00 O ATOM 0 H GLY A 82 8.758 -12.978 1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 82 11.043 -13.061 0.766 1.00 0.00 H new ATOM 0 HA3 GLY A 82 10.977 -14.779 0.426 1.00 0.00 H new ATOM 666 N ARG A 83 9.441 -13.225 -1.895 1.00 0.00 N ATOM 667 CA ARG A 83 9.406 -12.924 -3.324 1.00 0.00 C ATOM 668 C ARG A 83 10.216 -11.671 -3.649 1.00 0.00 C ATOM 669 O ARG A 83 10.858 -11.599 -4.697 1.00 0.00 O ATOM 670 CB ARG A 83 7.964 -12.747 -3.802 1.00 0.00 C ATOM 671 CG ARG A 83 7.249 -14.101 -3.769 1.00 0.00 C ATOM 672 CD ARG A 83 5.825 -13.940 -4.301 1.00 0.00 C ATOM 673 NE ARG A 83 5.860 -13.570 -5.711 1.00 0.00 N ATOM 674 CZ ARG A 83 4.751 -13.228 -6.361 1.00 0.00 C ATOM 675 NH1 ARG A 83 4.812 -12.898 -7.621 1.00 0.00 N ATOM 676 NH2 ARG A 83 3.604 -13.227 -5.739 1.00 0.00 N ATOM 0 H ARG A 83 8.535 -13.178 -1.428 1.00 0.00 H new ATOM 0 HA ARG A 83 9.855 -13.768 -3.847 1.00 0.00 H new ATOM 0 HB2 ARG A 83 7.443 -12.032 -3.165 1.00 0.00 H new ATOM 0 HB3 ARG A 83 7.951 -12.341 -4.813 1.00 0.00 H new ATOM 0 HG2 ARG A 83 7.794 -14.827 -4.373 1.00 0.00 H new ATOM 0 HG3 ARG A 83 7.226 -14.487 -2.750 1.00 0.00 H new ATOM 0 HD2 ARG A 83 5.273 -14.871 -4.174 1.00 0.00 H new ATOM 0 HD3 ARG A 83 5.298 -13.176 -3.729 1.00 0.00 H new ATOM 0 HE ARG A 83 6.751 -13.573 -6.208 1.00 0.00 H new ATOM 0 HH11 ARG A 83 5.709 -12.902 -8.107 1.00 0.00 H new ATOM 0 HH12 ARG A 83 3.963 -12.635 -8.121 1.00 0.00 H new ATOM 0 HH21 ARG A 83 3.558 -13.488 -4.754 1.00 0.00 H new ATOM 0 HH22 ARG A 83 2.754 -12.965 -6.238 1.00 0.00 H new ATOM 690 N ILE A 84 10.192 -10.692 -2.743 1.00 0.00 N ATOM 691 CA ILE A 84 10.939 -9.450 -2.942 1.00 0.00 C ATOM 692 C ILE A 84 11.998 -9.289 -1.856 1.00 0.00 C ATOM 693 O ILE A 84 11.892 -9.887 -0.785 1.00 0.00 O ATOM 694 CB ILE A 84 9.988 -8.247 -2.935 1.00 0.00 C ATOM 695 CG1 ILE A 84 9.198 -8.205 -1.624 1.00 0.00 C ATOM 696 CG2 ILE A 84 9.013 -8.362 -4.104 1.00 0.00 C ATOM 697 CD1 ILE A 84 8.460 -6.869 -1.516 1.00 0.00 C ATOM 0 H ILE A 84 9.667 -10.735 -1.870 1.00 0.00 H new ATOM 0 HA ILE A 84 11.435 -9.497 -3.911 1.00 0.00 H new ATOM 0 HB ILE A 84 10.575 -7.333 -3.029 1.00 0.00 H new ATOM 0 HG12 ILE A 84 8.486 -9.030 -1.589 1.00 0.00 H new ATOM 0 HG13 ILE A 84 9.872 -8.330 -0.777 1.00 0.00 H new ATOM 0 HG21 ILE A 84 8.337 -7.507 -4.099 1.00 0.00 H new ATOM 0 HG22 ILE A 84 9.569 -8.380 -5.041 1.00 0.00 H new ATOM 0 HG23 ILE A 84 8.436 -9.282 -4.007 1.00 0.00 H new ATOM 0 HD11 ILE A 84 7.897 -6.839 -0.583 1.00 0.00 H new ATOM 0 HD12 ILE A 84 9.182 -6.052 -1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 84 7.774 -6.763 -2.357 1.00 0.00 H new ATOM 709 N THR A 85 13.022 -8.491 -2.140 1.00 0.00 N ATOM 710 CA THR A 85 14.093 -8.284 -1.174 1.00 0.00 C ATOM 711 C THR A 85 13.682 -7.281 -0.104 1.00 0.00 C ATOM 712 O THR A 85 12.786 -6.463 -0.313 1.00 0.00 O ATOM 713 CB THR A 85 15.348 -7.769 -1.883 1.00 0.00 C ATOM 714 OG1 THR A 85 15.077 -6.495 -2.448 1.00 0.00 O ATOM 715 CG2 THR A 85 15.749 -8.741 -2.990 1.00 0.00 C ATOM 0 H THR A 85 13.132 -7.984 -3.018 1.00 0.00 H new ATOM 0 HA THR A 85 14.301 -9.242 -0.698 1.00 0.00 H new ATOM 0 HB THR A 85 16.163 -7.686 -1.164 1.00 0.00 H new ATOM 0 HG1 THR A 85 15.053 -6.569 -3.425 1.00 0.00 H new ATOM 0 HG21 THR A 85 16.643 -8.371 -3.493 1.00 0.00 H new ATOM 0 HG22 THR A 85 15.955 -9.720 -2.558 1.00 0.00 H new ATOM 0 HG23 THR A 85 14.936 -8.826 -3.711 1.00 0.00 H new ATOM 723 N GLU A 86 14.355 -7.347 1.041 1.00 0.00 N ATOM 724 CA GLU A 86 14.068 -6.435 2.139 1.00 0.00 C ATOM 725 C GLU A 86 14.754 -5.091 1.917 1.00 0.00 C ATOM 726 O GLU A 86 14.207 -4.043 2.257 1.00 0.00 O ATOM 727 CB GLU A 86 14.552 -7.038 3.462 1.00 0.00 C ATOM 728 CG GLU A 86 13.768 -8.319 3.772 1.00 0.00 C ATOM 729 CD GLU A 86 14.433 -9.521 3.107 1.00 0.00 C ATOM 730 OE1 GLU A 86 15.332 -9.315 2.309 1.00 0.00 O ATOM 731 OE2 GLU A 86 14.032 -10.635 3.408 1.00 0.00 O ATOM 0 H GLU A 86 15.098 -8.019 1.230 1.00 0.00 H new ATOM 0 HA GLU A 86 12.990 -6.280 2.180 1.00 0.00 H new ATOM 0 HB2 GLU A 86 15.618 -7.259 3.402 1.00 0.00 H new ATOM 0 HB3 GLU A 86 14.421 -6.317 4.269 1.00 0.00 H new ATOM 0 HG2 GLU A 86 13.720 -8.472 4.850 1.00 0.00 H new ATOM 0 HG3 GLU A 86 12.742 -8.220 3.418 1.00 0.00 H new ATOM 738 N GLU A 87 15.962 -5.127 1.359 1.00 0.00 N ATOM 739 CA GLU A 87 16.715 -3.901 1.119 1.00 0.00 C ATOM 740 C GLU A 87 16.058 -3.043 0.040 1.00 0.00 C ATOM 741 O GLU A 87 16.049 -1.818 0.139 1.00 0.00 O ATOM 742 CB GLU A 87 18.152 -4.242 0.708 1.00 0.00 C ATOM 743 CG GLU A 87 18.152 -4.991 -0.626 1.00 0.00 C ATOM 744 CD GLU A 87 19.569 -5.434 -0.972 1.00 0.00 C ATOM 745 OE1 GLU A 87 20.461 -5.167 -0.183 1.00 0.00 O ATOM 746 OE2 GLU A 87 19.743 -6.034 -2.019 1.00 0.00 O ATOM 0 H GLU A 87 16.435 -5.982 1.068 1.00 0.00 H new ATOM 0 HA GLU A 87 16.725 -3.328 2.046 1.00 0.00 H new ATOM 0 HB2 GLU A 87 18.740 -3.329 0.621 1.00 0.00 H new ATOM 0 HB3 GLU A 87 18.624 -4.853 1.477 1.00 0.00 H new ATOM 0 HG2 GLU A 87 17.495 -5.859 -0.566 1.00 0.00 H new ATOM 0 HG3 GLU A 87 17.760 -4.348 -1.414 1.00 0.00 H new ATOM 753 N GLN A 88 15.510 -3.683 -0.987 1.00 0.00 N ATOM 754 CA GLN A 88 14.858 -2.943 -2.066 1.00 0.00 C ATOM 755 C GLN A 88 13.622 -2.209 -1.561 1.00 0.00 C ATOM 756 O GLN A 88 13.362 -1.069 -1.947 1.00 0.00 O ATOM 757 CB GLN A 88 14.459 -3.894 -3.196 1.00 0.00 C ATOM 758 CG GLN A 88 13.868 -3.088 -4.356 1.00 0.00 C ATOM 759 CD GLN A 88 12.395 -2.788 -4.096 1.00 0.00 C ATOM 760 OE1 GLN A 88 11.708 -3.564 -3.430 1.00 0.00 O ATOM 761 NE2 GLN A 88 11.863 -1.701 -4.588 1.00 0.00 N ATOM 0 H GLN A 88 15.502 -4.697 -1.097 1.00 0.00 H new ATOM 0 HA GLN A 88 15.570 -2.208 -2.442 1.00 0.00 H new ATOM 0 HB2 GLN A 88 15.328 -4.457 -3.536 1.00 0.00 H new ATOM 0 HB3 GLN A 88 13.730 -4.620 -2.835 1.00 0.00 H new ATOM 0 HG2 GLN A 88 14.420 -2.156 -4.479 1.00 0.00 H new ATOM 0 HG3 GLN A 88 13.974 -3.646 -5.286 1.00 0.00 H new ATOM 0 HE21 GLN A 88 12.432 -1.059 -5.139 1.00 0.00 H new ATOM 0 HE22 GLN A 88 10.878 -1.494 -4.421 1.00 0.00 H new ATOM 770 N ALA A 89 12.861 -2.876 -0.706 1.00 0.00 N ATOM 771 CA ALA A 89 11.644 -2.295 -0.156 1.00 0.00 C ATOM 772 C ALA A 89 11.949 -1.027 0.636 1.00 0.00 C ATOM 773 O ALA A 89 11.185 -0.062 0.595 1.00 0.00 O ATOM 774 CB ALA A 89 10.948 -3.309 0.752 1.00 0.00 C ATOM 0 H ALA A 89 13.064 -3.820 -0.378 1.00 0.00 H new ATOM 0 HA ALA A 89 10.988 -2.034 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 89 10.039 -2.868 1.160 1.00 0.00 H new ATOM 0 HB2 ALA A 89 10.693 -4.198 0.176 1.00 0.00 H new ATOM 0 HB3 ALA A 89 11.615 -3.585 1.568 1.00 0.00 H new ATOM 780 N LYS A 90 13.072 -1.030 1.344 1.00 0.00 N ATOM 781 CA LYS A 90 13.472 0.135 2.130 1.00 0.00 C ATOM 782 C LYS A 90 14.176 1.155 1.240 1.00 0.00 C ATOM 783 O LYS A 90 14.211 2.347 1.546 1.00 0.00 O ATOM 784 CB LYS A 90 14.419 -0.293 3.260 1.00 0.00 C ATOM 785 CG LYS A 90 13.775 -1.379 4.141 1.00 0.00 C ATOM 786 CD LYS A 90 12.550 -0.835 4.887 1.00 0.00 C ATOM 787 CE LYS A 90 12.085 -1.872 5.910 1.00 0.00 C ATOM 788 NZ LYS A 90 10.880 -1.363 6.623 1.00 0.00 N ATOM 0 H LYS A 90 13.718 -1.818 1.392 1.00 0.00 H new ATOM 0 HA LYS A 90 12.578 0.588 2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 90 15.350 -0.669 2.836 1.00 0.00 H new ATOM 0 HB3 LYS A 90 14.674 0.572 3.872 1.00 0.00 H new ATOM 0 HG2 LYS A 90 13.480 -2.226 3.521 1.00 0.00 H new ATOM 0 HG3 LYS A 90 14.507 -1.749 4.859 1.00 0.00 H new ATOM 0 HD2 LYS A 90 12.799 0.101 5.387 1.00 0.00 H new ATOM 0 HD3 LYS A 90 11.748 -0.616 4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 90 11.854 -2.813 5.410 1.00 0.00 H new ATOM 0 HE3 LYS A 90 12.883 -2.077 6.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 10.564 -2.069 7.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 11.115 -0.476 7.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 10.118 -1.189 5.937 1.00 0.00 H new ATOM 802 N ALA A 91 14.771 0.665 0.157 1.00 0.00 N ATOM 803 CA ALA A 91 15.517 1.521 -0.758 1.00 0.00 C ATOM 804 C ALA A 91 14.644 2.623 -1.349 1.00 0.00 C ATOM 805 O ALA A 91 15.099 3.758 -1.500 1.00 0.00 O ATOM 806 CB ALA A 91 16.106 0.677 -1.891 1.00 0.00 C ATOM 0 H ALA A 91 14.751 -0.320 -0.108 1.00 0.00 H new ATOM 0 HA ALA A 91 16.315 1.996 -0.187 1.00 0.00 H new ATOM 0 HB1 ALA A 91 16.663 1.320 -2.572 1.00 0.00 H new ATOM 0 HB2 ALA A 91 16.775 -0.075 -1.474 1.00 0.00 H new ATOM 0 HB3 ALA A 91 15.300 0.184 -2.434 1.00 0.00 H new ATOM 812 N TYR A 92 13.401 2.305 -1.689 1.00 0.00 N ATOM 813 CA TYR A 92 12.508 3.304 -2.267 1.00 0.00 C ATOM 814 C TYR A 92 12.317 4.479 -1.315 1.00 0.00 C ATOM 815 O TYR A 92 12.396 5.638 -1.723 1.00 0.00 O ATOM 816 CB TYR A 92 11.149 2.674 -2.574 1.00 0.00 C ATOM 817 CG TYR A 92 10.211 3.737 -3.094 1.00 0.00 C ATOM 818 CD1 TYR A 92 10.327 4.186 -4.415 1.00 0.00 C ATOM 819 CD2 TYR A 92 9.226 4.273 -2.255 1.00 0.00 C ATOM 820 CE1 TYR A 92 9.458 5.173 -4.897 1.00 0.00 C ATOM 821 CE2 TYR A 92 8.356 5.259 -2.738 1.00 0.00 C ATOM 822 CZ TYR A 92 8.473 5.709 -4.059 1.00 0.00 C ATOM 823 OH TYR A 92 7.617 6.680 -4.535 1.00 0.00 O ATOM 0 H TYR A 92 12.992 1.377 -1.577 1.00 0.00 H new ATOM 0 HA TYR A 92 12.960 3.670 -3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 92 11.262 1.880 -3.312 1.00 0.00 H new ATOM 0 HB3 TYR A 92 10.736 2.217 -1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 92 11.086 3.772 -5.062 1.00 0.00 H new ATOM 0 HD2 TYR A 92 9.137 3.926 -1.236 1.00 0.00 H new ATOM 0 HE1 TYR A 92 9.548 5.521 -5.916 1.00 0.00 H new ATOM 0 HE2 TYR A 92 7.595 5.672 -2.092 1.00 0.00 H new ATOM 0 HH TYR A 92 6.994 6.943 -3.826 1.00 0.00 H new