USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=9 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 65 TYR OH : rot 180:sc= -1.61! USER MOD Set 1.2: A 69 LYS NZ :NH3+ 141:sc= -0.0763! (180deg=-0.505) USER MOD Single : A 56 LYS NZ :NH3+ -141:sc= 0.302 (180deg=-0.682) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= -0.247 X(o=-0.25,f=-0.45) USER MOD Single : A 66 SER OG : rot -91:sc= 0.861 USER MOD Single : A 70 ASN : amide:sc= -2.12 X(o=-2.1,f=-2.6!) USER MOD Single : A 74 SER OG : rot 180:sc= -0.439 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 79 GLN : amide:sc= -6.9! C(o=-6.9!,f=-5.9!) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 GLN : amide:sc= -2.31 K(o=-2.3,f=-5!) USER MOD Single : A 90 LYS NZ :NH3+ -165:sc=-0.00375 (180deg=-0.233) USER MOD Single : A 92 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 213 N VAL A 54 -32.595 5.192 2.441 1.00 0.00 N ATOM 214 CA VAL A 54 -32.361 5.055 1.008 1.00 0.00 C ATOM 215 C VAL A 54 -31.633 3.749 0.694 1.00 0.00 C ATOM 216 O VAL A 54 -30.582 3.456 1.266 1.00 0.00 O ATOM 217 CB VAL A 54 -31.536 6.242 0.506 1.00 0.00 C ATOM 218 CG1 VAL A 54 -31.212 6.047 -0.974 1.00 0.00 C ATOM 219 CG2 VAL A 54 -32.340 7.530 0.685 1.00 0.00 C ATOM 0 HA VAL A 54 -33.326 5.038 0.501 1.00 0.00 H new ATOM 0 HB VAL A 54 -30.609 6.308 1.075 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -30.624 6.892 -1.332 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -30.641 5.127 -1.103 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -32.139 5.982 -1.544 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -31.754 8.377 0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -33.266 7.463 0.114 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -32.574 7.669 1.741 1.00 0.00 H new ATOM 229 N VAL A 55 -32.205 2.971 -0.221 1.00 0.00 N ATOM 230 CA VAL A 55 -31.620 1.692 -0.617 1.00 0.00 C ATOM 231 C VAL A 55 -30.289 1.893 -1.342 1.00 0.00 C ATOM 232 O VAL A 55 -29.443 1.001 -1.358 1.00 0.00 O ATOM 233 CB VAL A 55 -32.588 0.939 -1.531 1.00 0.00 C ATOM 234 CG1 VAL A 55 -32.676 1.653 -2.880 1.00 0.00 C ATOM 235 CG2 VAL A 55 -32.079 -0.489 -1.742 1.00 0.00 C ATOM 0 H VAL A 55 -33.073 3.204 -0.703 1.00 0.00 H new ATOM 0 HA VAL A 55 -31.436 1.111 0.287 1.00 0.00 H new ATOM 0 HB VAL A 55 -33.576 0.910 -1.071 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -33.366 1.116 -3.531 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -33.036 2.671 -2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -31.689 1.682 -3.342 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -32.767 -1.028 -2.393 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -31.092 -0.459 -2.203 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -32.015 -0.998 -0.780 1.00 0.00 H new ATOM 245 N LYS A 56 -30.118 3.063 -1.949 1.00 0.00 N ATOM 246 CA LYS A 56 -28.891 3.361 -2.685 1.00 0.00 C ATOM 247 C LYS A 56 -27.675 3.203 -1.777 1.00 0.00 C ATOM 248 O LYS A 56 -26.577 2.898 -2.242 1.00 0.00 O ATOM 249 CB LYS A 56 -28.939 4.790 -3.235 1.00 0.00 C ATOM 250 CG LYS A 56 -28.007 4.905 -4.444 1.00 0.00 C ATOM 251 CD LYS A 56 -28.782 4.559 -5.719 1.00 0.00 C ATOM 252 CE LYS A 56 -27.841 4.615 -6.925 1.00 0.00 C ATOM 253 NZ LYS A 56 -27.254 5.980 -7.035 1.00 0.00 N ATOM 0 H LYS A 56 -30.806 3.816 -1.947 1.00 0.00 H new ATOM 0 HA LYS A 56 -28.808 2.659 -3.515 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -29.959 5.046 -3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -28.639 5.498 -2.463 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -27.605 5.916 -4.513 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -27.158 4.232 -4.328 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -29.219 3.564 -5.632 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -29.607 5.258 -5.856 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -27.049 3.875 -6.816 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -28.385 4.367 -7.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -27.197 6.254 -8.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -27.854 6.658 -6.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -26.300 5.982 -6.621 1.00 0.00 H new ATOM 267 N VAL A 57 -27.879 3.411 -0.481 1.00 0.00 N ATOM 268 CA VAL A 57 -26.791 3.290 0.485 1.00 0.00 C ATOM 269 C VAL A 57 -26.019 1.993 0.260 1.00 0.00 C ATOM 270 O VAL A 57 -24.879 1.851 0.703 1.00 0.00 O ATOM 271 CB VAL A 57 -27.354 3.307 1.908 1.00 0.00 C ATOM 272 CG1 VAL A 57 -28.150 2.025 2.157 1.00 0.00 C ATOM 273 CG2 VAL A 57 -26.200 3.391 2.910 1.00 0.00 C ATOM 0 H VAL A 57 -28.781 3.663 -0.076 1.00 0.00 H new ATOM 0 HA VAL A 57 -26.114 4.133 0.350 1.00 0.00 H new ATOM 0 HB VAL A 57 -28.008 4.171 2.030 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -28.551 2.037 3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -28.971 1.962 1.443 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -27.496 1.161 2.036 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -26.599 3.403 3.924 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -25.548 2.526 2.787 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -25.630 4.303 2.733 1.00 0.00 H new ATOM 283 N VAL A 58 -26.651 1.051 -0.432 1.00 0.00 N ATOM 284 CA VAL A 58 -26.020 -0.234 -0.717 1.00 0.00 C ATOM 285 C VAL A 58 -24.680 -0.037 -1.420 1.00 0.00 C ATOM 286 O VAL A 58 -23.850 -0.946 -1.458 1.00 0.00 O ATOM 287 CB VAL A 58 -26.937 -1.086 -1.595 1.00 0.00 C ATOM 288 CG1 VAL A 58 -28.239 -1.376 -0.846 1.00 0.00 C ATOM 289 CG2 VAL A 58 -27.249 -0.332 -2.889 1.00 0.00 C ATOM 0 H VAL A 58 -27.595 1.151 -0.805 1.00 0.00 H new ATOM 0 HA VAL A 58 -25.846 -0.744 0.230 1.00 0.00 H new ATOM 0 HB VAL A 58 -26.440 -2.026 -1.833 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -28.892 -1.983 -1.473 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -28.017 -1.915 0.075 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -28.738 -0.437 -0.606 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -27.903 -0.939 -3.515 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -27.745 0.609 -2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -26.321 -0.128 -3.424 1.00 0.00 H new ATOM 299 N GLU A 59 -24.476 1.149 -1.987 1.00 0.00 N ATOM 300 CA GLU A 59 -23.233 1.438 -2.696 1.00 0.00 C ATOM 301 C GLU A 59 -22.034 1.301 -1.763 1.00 0.00 C ATOM 302 O GLU A 59 -20.992 0.775 -2.157 1.00 0.00 O ATOM 303 CB GLU A 59 -23.270 2.857 -3.267 1.00 0.00 C ATOM 304 CG GLU A 59 -24.262 2.920 -4.429 1.00 0.00 C ATOM 305 CD GLU A 59 -24.454 4.368 -4.867 1.00 0.00 C ATOM 306 OE1 GLU A 59 -24.084 5.249 -4.108 1.00 0.00 O ATOM 307 OE2 GLU A 59 -24.965 4.575 -5.954 1.00 0.00 O ATOM 0 H GLU A 59 -25.147 1.917 -1.970 1.00 0.00 H new ATOM 0 HA GLU A 59 -23.132 0.719 -3.509 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -23.560 3.564 -2.490 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -22.277 3.148 -3.608 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -23.896 2.323 -5.264 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -25.218 2.492 -4.127 1.00 0.00 H new ATOM 314 N SER A 60 -22.182 1.760 -0.525 1.00 0.00 N ATOM 315 CA SER A 60 -21.098 1.662 0.449 1.00 0.00 C ATOM 316 C SER A 60 -20.759 0.198 0.709 1.00 0.00 C ATOM 317 O SER A 60 -19.591 -0.176 0.814 1.00 0.00 O ATOM 318 CB SER A 60 -21.509 2.335 1.758 1.00 0.00 C ATOM 319 OG SER A 60 -20.444 2.230 2.693 1.00 0.00 O ATOM 0 H SER A 60 -23.033 2.200 -0.173 1.00 0.00 H new ATOM 0 HA SER A 60 -20.219 2.166 0.048 1.00 0.00 H new ATOM 0 HB2 SER A 60 -21.751 3.383 1.581 1.00 0.00 H new ATOM 0 HB3 SER A 60 -22.407 1.863 2.157 1.00 0.00 H new ATOM 0 HG SER A 60 -20.703 2.662 3.534 1.00 0.00 H new ATOM 325 N GLN A 61 -21.799 -0.622 0.818 1.00 0.00 N ATOM 326 CA GLN A 61 -21.629 -2.048 1.073 1.00 0.00 C ATOM 327 C GLN A 61 -20.857 -2.709 -0.066 1.00 0.00 C ATOM 328 O GLN A 61 -20.041 -3.601 0.163 1.00 0.00 O ATOM 329 CB GLN A 61 -22.999 -2.721 1.217 1.00 0.00 C ATOM 330 CG GLN A 61 -23.689 -2.249 2.503 1.00 0.00 C ATOM 331 CD GLN A 61 -22.889 -2.680 3.729 1.00 0.00 C ATOM 332 OE1 GLN A 61 -22.491 -3.840 3.837 1.00 0.00 O ATOM 333 NE2 GLN A 61 -22.628 -1.810 4.666 1.00 0.00 N ATOM 0 H GLN A 61 -22.770 -0.323 0.734 1.00 0.00 H new ATOM 0 HA GLN A 61 -21.065 -2.166 1.998 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -23.621 -2.484 0.354 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -22.880 -3.804 1.236 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -23.790 -1.164 2.491 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -24.696 -2.663 2.555 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -22.958 -0.849 4.576 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -22.094 -2.091 5.488 1.00 0.00 H new ATOM 342 N ALA A 62 -21.116 -2.263 -1.292 1.00 0.00 N ATOM 343 CA ALA A 62 -20.431 -2.818 -2.453 1.00 0.00 C ATOM 344 C ALA A 62 -18.927 -2.589 -2.342 1.00 0.00 C ATOM 345 O ALA A 62 -18.130 -3.460 -2.690 1.00 0.00 O ATOM 346 CB ALA A 62 -20.958 -2.166 -3.732 1.00 0.00 C ATOM 0 H ALA A 62 -21.788 -1.526 -1.505 1.00 0.00 H new ATOM 0 HA ALA A 62 -20.623 -3.890 -2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -20.441 -2.586 -4.594 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -22.028 -2.355 -3.823 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -20.782 -1.091 -3.692 1.00 0.00 H new ATOM 352 N GLU A 63 -18.548 -1.411 -1.854 1.00 0.00 N ATOM 353 CA GLU A 63 -17.138 -1.076 -1.699 1.00 0.00 C ATOM 354 C GLU A 63 -16.465 -2.032 -0.718 1.00 0.00 C ATOM 355 O GLU A 63 -15.322 -2.442 -0.920 1.00 0.00 O ATOM 356 CB GLU A 63 -16.995 0.362 -1.194 1.00 0.00 C ATOM 357 CG GLU A 63 -17.402 1.335 -2.302 1.00 0.00 C ATOM 358 CD GLU A 63 -17.433 2.761 -1.759 1.00 0.00 C ATOM 359 OE1 GLU A 63 -17.369 2.915 -0.550 1.00 0.00 O ATOM 360 OE2 GLU A 63 -17.522 3.678 -2.559 1.00 0.00 O ATOM 0 H GLU A 63 -19.194 -0.678 -1.561 1.00 0.00 H new ATOM 0 HA GLU A 63 -16.652 -1.169 -2.670 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -17.621 0.514 -0.314 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -15.966 0.551 -0.889 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -16.699 1.268 -3.132 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -18.383 1.064 -2.693 1.00 0.00 H new ATOM 367 N LEU A 64 -17.183 -2.380 0.344 1.00 0.00 N ATOM 368 CA LEU A 64 -16.655 -3.287 1.353 1.00 0.00 C ATOM 369 C LEU A 64 -16.321 -4.635 0.722 1.00 0.00 C ATOM 370 O LEU A 64 -15.295 -5.241 1.032 1.00 0.00 O ATOM 371 CB LEU A 64 -17.692 -3.471 2.468 1.00 0.00 C ATOM 372 CG LEU A 64 -17.151 -4.407 3.555 1.00 0.00 C ATOM 373 CD1 LEU A 64 -15.888 -3.805 4.175 1.00 0.00 C ATOM 374 CD2 LEU A 64 -18.214 -4.577 4.639 1.00 0.00 C ATOM 0 H LEU A 64 -18.130 -2.048 0.527 1.00 0.00 H new ATOM 0 HA LEU A 64 -15.744 -2.864 1.775 1.00 0.00 H new ATOM 0 HB2 LEU A 64 -17.942 -2.504 2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -18.613 -3.880 2.052 1.00 0.00 H new ATOM 0 HG LEU A 64 -16.909 -5.375 3.115 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -15.507 -4.474 4.947 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -15.130 -3.674 3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -16.126 -2.838 4.618 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -17.838 -5.242 5.417 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -18.449 -3.606 5.074 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -19.115 -5.005 4.201 1.00 0.00 H new ATOM 386 N TYR A 65 -17.194 -5.096 -0.165 1.00 0.00 N ATOM 387 CA TYR A 65 -16.992 -6.375 -0.838 1.00 0.00 C ATOM 388 C TYR A 65 -15.672 -6.373 -1.605 1.00 0.00 C ATOM 389 O TYR A 65 -14.887 -7.316 -1.509 1.00 0.00 O ATOM 390 CB TYR A 65 -18.149 -6.635 -1.805 1.00 0.00 C ATOM 391 CG TYR A 65 -17.898 -7.913 -2.569 1.00 0.00 C ATOM 392 CD1 TYR A 65 -18.124 -9.152 -1.958 1.00 0.00 C ATOM 393 CD2 TYR A 65 -17.443 -7.858 -3.893 1.00 0.00 C ATOM 394 CE1 TYR A 65 -17.895 -10.336 -2.671 1.00 0.00 C ATOM 395 CE2 TYR A 65 -17.213 -9.043 -4.604 1.00 0.00 C ATOM 396 CZ TYR A 65 -17.440 -10.281 -3.992 1.00 0.00 C ATOM 397 OH TYR A 65 -17.216 -11.449 -4.695 1.00 0.00 O ATOM 0 H TYR A 65 -18.047 -4.606 -0.435 1.00 0.00 H new ATOM 0 HA TYR A 65 -16.959 -7.164 -0.087 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -19.087 -6.708 -1.254 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -18.251 -5.800 -2.498 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -18.475 -9.195 -0.937 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -17.270 -6.902 -4.365 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -18.070 -11.292 -2.200 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -16.861 -9.001 -5.624 1.00 0.00 H new ATOM 0 HH TYR A 65 -16.903 -11.232 -5.598 1.00 0.00 H new ATOM 407 N SER A 66 -15.436 -5.308 -2.365 1.00 0.00 N ATOM 408 CA SER A 66 -14.206 -5.196 -3.144 1.00 0.00 C ATOM 409 C SER A 66 -12.985 -5.206 -2.229 1.00 0.00 C ATOM 410 O SER A 66 -11.961 -5.809 -2.552 1.00 0.00 O ATOM 411 CB SER A 66 -14.224 -3.902 -3.959 1.00 0.00 C ATOM 412 OG SER A 66 -15.257 -3.974 -4.933 1.00 0.00 O ATOM 0 H SER A 66 -16.073 -4.517 -2.458 1.00 0.00 H new ATOM 0 HA SER A 66 -14.146 -6.051 -3.817 1.00 0.00 H new ATOM 0 HB2 SER A 66 -14.387 -3.047 -3.302 1.00 0.00 H new ATOM 0 HB3 SER A 66 -13.260 -3.751 -4.445 1.00 0.00 H new ATOM 0 HG SER A 66 -14.896 -4.341 -5.767 1.00 0.00 H new ATOM 418 N LEU A 67 -13.097 -4.534 -1.088 1.00 0.00 N ATOM 419 CA LEU A 67 -11.995 -4.470 -0.133 1.00 0.00 C ATOM 420 C LEU A 67 -11.646 -5.866 0.380 1.00 0.00 C ATOM 421 O LEU A 67 -10.475 -6.194 0.566 1.00 0.00 O ATOM 422 CB LEU A 67 -12.373 -3.572 1.047 1.00 0.00 C ATOM 423 CG LEU A 67 -12.448 -2.111 0.584 1.00 0.00 C ATOM 424 CD1 LEU A 67 -13.026 -1.250 1.709 1.00 0.00 C ATOM 425 CD2 LEU A 67 -11.048 -1.594 0.219 1.00 0.00 C ATOM 0 H LEU A 67 -13.935 -4.028 -0.802 1.00 0.00 H new ATOM 0 HA LEU A 67 -11.126 -4.053 -0.642 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -13.333 -3.882 1.459 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -11.636 -3.673 1.844 1.00 0.00 H new ATOM 0 HG LEU A 67 -13.089 -2.053 -0.296 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -13.080 -0.212 1.382 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -14.026 -1.603 1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -12.385 -1.321 2.587 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -11.117 -0.556 -0.108 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -10.398 -1.657 1.092 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -10.634 -2.201 -0.586 1.00 0.00 H new ATOM 437 N GLU A 68 -12.670 -6.682 0.609 1.00 0.00 N ATOM 438 CA GLU A 68 -12.459 -8.038 1.102 1.00 0.00 C ATOM 439 C GLU A 68 -11.639 -8.853 0.106 1.00 0.00 C ATOM 440 O GLU A 68 -10.787 -9.650 0.497 1.00 0.00 O ATOM 441 CB GLU A 68 -13.806 -8.726 1.342 1.00 0.00 C ATOM 442 CG GLU A 68 -14.514 -8.069 2.528 1.00 0.00 C ATOM 443 CD GLU A 68 -13.783 -8.404 3.824 1.00 0.00 C ATOM 444 OE1 GLU A 68 -12.986 -9.327 3.809 1.00 0.00 O ATOM 445 OE2 GLU A 68 -14.031 -7.734 4.812 1.00 0.00 O ATOM 0 H GLU A 68 -13.647 -6.430 0.462 1.00 0.00 H new ATOM 0 HA GLU A 68 -11.910 -7.978 2.042 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -14.427 -8.653 0.449 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -13.654 -9.787 1.539 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -14.547 -6.988 2.389 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -15.546 -8.415 2.583 1.00 0.00 H new ATOM 452 N LYS A 69 -11.900 -8.648 -1.180 1.00 0.00 N ATOM 453 CA LYS A 69 -11.173 -9.373 -2.219 1.00 0.00 C ATOM 454 C LYS A 69 -9.926 -8.598 -2.635 1.00 0.00 C ATOM 455 O LYS A 69 -9.146 -9.062 -3.466 1.00 0.00 O ATOM 456 CB LYS A 69 -12.077 -9.593 -3.436 1.00 0.00 C ATOM 457 CG LYS A 69 -13.307 -10.418 -3.039 1.00 0.00 C ATOM 458 CD LYS A 69 -12.966 -11.913 -3.030 1.00 0.00 C ATOM 459 CE LYS A 69 -14.233 -12.722 -2.743 1.00 0.00 C ATOM 460 NZ LYS A 69 -15.213 -12.515 -3.844 1.00 0.00 N ATOM 0 H LYS A 69 -12.601 -7.994 -1.527 1.00 0.00 H new ATOM 0 HA LYS A 69 -10.869 -10.340 -1.819 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -12.391 -8.632 -3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -11.523 -10.107 -4.222 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -13.656 -10.112 -2.053 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -14.122 -10.228 -3.738 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -12.544 -12.207 -3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -12.210 -12.120 -2.273 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -13.989 -13.781 -2.653 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -14.667 -12.413 -1.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -15.695 -13.413 -4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -15.915 -11.805 -3.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -14.715 -12.183 -4.694 1.00 0.00 H new ATOM 474 N ASN A 70 -9.737 -7.422 -2.043 1.00 0.00 N ATOM 475 CA ASN A 70 -8.570 -6.600 -2.349 1.00 0.00 C ATOM 476 C ASN A 70 -8.420 -6.396 -3.854 1.00 0.00 C ATOM 477 O ASN A 70 -7.338 -6.586 -4.407 1.00 0.00 O ATOM 478 CB ASN A 70 -7.307 -7.267 -1.799 1.00 0.00 C ATOM 479 CG ASN A 70 -6.163 -6.259 -1.756 1.00 0.00 C ATOM 480 OD1 ASN A 70 -6.383 -5.078 -1.491 1.00 0.00 O ATOM 481 ND2 ASN A 70 -4.945 -6.659 -2.006 1.00 0.00 N ATOM 0 H ASN A 70 -10.372 -7.019 -1.354 1.00 0.00 H new ATOM 0 HA ASN A 70 -8.710 -5.626 -1.879 1.00 0.00 H new ATOM 0 HB2 ASN A 70 -7.497 -7.657 -0.799 1.00 0.00 H new ATOM 0 HB3 ASN A 70 -7.032 -8.116 -2.425 1.00 0.00 H new ATOM 0 HD21 ASN A 70 -4.174 -5.992 -1.982 1.00 0.00 H new ATOM 0 HD22 ASN A 70 -4.765 -7.639 -2.225 1.00 0.00 H new ATOM 488 N GLU A 71 -9.506 -6.008 -4.515 1.00 0.00 N ATOM 489 CA GLU A 71 -9.463 -5.788 -5.956 1.00 0.00 C ATOM 490 C GLU A 71 -8.475 -4.676 -6.299 1.00 0.00 C ATOM 491 O GLU A 71 -7.722 -4.781 -7.267 1.00 0.00 O ATOM 492 CB GLU A 71 -10.853 -5.413 -6.472 1.00 0.00 C ATOM 493 CG GLU A 71 -11.774 -6.632 -6.401 1.00 0.00 C ATOM 494 CD GLU A 71 -13.203 -6.227 -6.741 1.00 0.00 C ATOM 495 OE1 GLU A 71 -13.468 -5.036 -6.781 1.00 0.00 O ATOM 496 OE2 GLU A 71 -14.014 -7.113 -6.955 1.00 0.00 O ATOM 0 H GLU A 71 -10.415 -5.841 -4.083 1.00 0.00 H new ATOM 0 HA GLU A 71 -9.136 -6.711 -6.434 1.00 0.00 H new ATOM 0 HB2 GLU A 71 -11.265 -4.598 -5.877 1.00 0.00 H new ATOM 0 HB3 GLU A 71 -10.786 -5.055 -7.499 1.00 0.00 H new ATOM 0 HG2 GLU A 71 -11.430 -7.399 -7.095 1.00 0.00 H new ATOM 0 HG3 GLU A 71 -11.739 -7.067 -5.402 1.00 0.00 H new ATOM 503 N ASP A 72 -8.486 -3.614 -5.498 1.00 0.00 N ATOM 504 CA ASP A 72 -7.588 -2.482 -5.719 1.00 0.00 C ATOM 505 C ASP A 72 -6.643 -2.307 -4.535 1.00 0.00 C ATOM 506 O ASP A 72 -7.052 -1.841 -3.472 1.00 0.00 O ATOM 507 CB ASP A 72 -8.404 -1.203 -5.917 1.00 0.00 C ATOM 508 CG ASP A 72 -7.471 -0.023 -6.172 1.00 0.00 C ATOM 509 OD1 ASP A 72 -6.841 -0.007 -7.218 1.00 0.00 O ATOM 510 OD2 ASP A 72 -7.402 0.846 -5.319 1.00 0.00 O ATOM 0 H ASP A 72 -9.104 -3.513 -4.693 1.00 0.00 H new ATOM 0 HA ASP A 72 -6.997 -2.679 -6.613 1.00 0.00 H new ATOM 0 HB2 ASP A 72 -9.088 -1.325 -6.757 1.00 0.00 H new ATOM 0 HB3 ASP A 72 -9.014 -1.011 -5.034 1.00 0.00 H new ATOM 515 N ALA A 73 -5.379 -2.679 -4.728 1.00 0.00 N ATOM 516 CA ALA A 73 -4.380 -2.557 -3.669 1.00 0.00 C ATOM 517 C ALA A 73 -3.302 -1.550 -4.059 1.00 0.00 C ATOM 518 O ALA A 73 -2.639 -1.700 -5.084 1.00 0.00 O ATOM 519 CB ALA A 73 -3.736 -3.918 -3.402 1.00 0.00 C ATOM 0 H ALA A 73 -5.024 -3.065 -5.603 1.00 0.00 H new ATOM 0 HA ALA A 73 -4.878 -2.205 -2.765 1.00 0.00 H new ATOM 0 HB1 ALA A 73 -2.992 -3.820 -2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 73 -4.502 -4.629 -3.093 1.00 0.00 H new ATOM 0 HB3 ALA A 73 -3.254 -4.277 -4.311 1.00 0.00 H new ATOM 525 N SER A 74 -3.138 -0.520 -3.234 1.00 0.00 N ATOM 526 CA SER A 74 -2.143 0.515 -3.497 1.00 0.00 C ATOM 527 C SER A 74 -0.736 -0.001 -3.213 1.00 0.00 C ATOM 528 O SER A 74 -0.563 -1.087 -2.662 1.00 0.00 O ATOM 529 CB SER A 74 -2.421 1.745 -2.633 1.00 0.00 C ATOM 530 OG SER A 74 -2.153 1.434 -1.272 1.00 0.00 O ATOM 0 H SER A 74 -3.679 -0.380 -2.381 1.00 0.00 H new ATOM 0 HA SER A 74 -2.210 0.789 -4.550 1.00 0.00 H new ATOM 0 HB2 SER A 74 -1.798 2.579 -2.957 1.00 0.00 H new ATOM 0 HB3 SER A 74 -3.459 2.058 -2.749 1.00 0.00 H new ATOM 0 HG SER A 74 -2.329 2.221 -0.716 1.00 0.00 H new ATOM 536 N LEU A 75 0.267 0.788 -3.588 1.00 0.00 N ATOM 537 CA LEU A 75 1.650 0.390 -3.353 1.00 0.00 C ATOM 538 C LEU A 75 1.839 0.161 -1.860 1.00 0.00 C ATOM 539 O LEU A 75 2.406 -0.845 -1.437 1.00 0.00 O ATOM 540 CB LEU A 75 2.605 1.484 -3.850 1.00 0.00 C ATOM 541 CG LEU A 75 4.061 1.085 -3.581 1.00 0.00 C ATOM 542 CD1 LEU A 75 4.389 -0.210 -4.325 1.00 0.00 C ATOM 543 CD2 LEU A 75 4.988 2.199 -4.076 1.00 0.00 C ATOM 0 H LEU A 75 0.151 1.691 -4.048 1.00 0.00 H new ATOM 0 HA LEU A 75 1.872 -0.528 -3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.457 1.647 -4.918 1.00 0.00 H new ATOM 0 HB3 LEU A 75 2.381 2.426 -3.350 1.00 0.00 H new ATOM 0 HG LEU A 75 4.202 0.932 -2.511 1.00 0.00 H new ATOM 0 HD11 LEU A 75 5.425 -0.489 -4.131 1.00 0.00 H new ATOM 0 HD12 LEU A 75 3.728 -1.005 -3.980 1.00 0.00 H new ATOM 0 HD13 LEU A 75 4.249 -0.060 -5.395 1.00 0.00 H new ATOM 0 HD21 LEU A 75 6.025 1.920 -3.887 1.00 0.00 H new ATOM 0 HD22 LEU A 75 4.841 2.346 -5.146 1.00 0.00 H new ATOM 0 HD23 LEU A 75 4.759 3.124 -3.548 1.00 0.00 H new ATOM 555 N ARG A 76 1.377 1.118 -1.069 1.00 0.00 N ATOM 556 CA ARG A 76 1.521 1.021 0.374 1.00 0.00 C ATOM 557 C ARG A 76 0.872 -0.269 0.868 1.00 0.00 C ATOM 558 O ARG A 76 1.426 -0.953 1.728 1.00 0.00 O ATOM 559 CB ARG A 76 0.855 2.223 1.047 1.00 0.00 C ATOM 560 CG ARG A 76 1.664 3.487 0.755 1.00 0.00 C ATOM 561 CD ARG A 76 0.933 4.703 1.325 1.00 0.00 C ATOM 562 NE ARG A 76 0.801 4.582 2.773 1.00 0.00 N ATOM 563 CZ ARG A 76 1.798 4.918 3.584 1.00 0.00 C ATOM 564 NH1 ARG A 76 1.655 4.795 4.875 1.00 0.00 N ATOM 565 NH2 ARG A 76 2.917 5.373 3.090 1.00 0.00 N ATOM 0 H ARG A 76 0.905 1.960 -1.397 1.00 0.00 H new ATOM 0 HA ARG A 76 2.581 1.013 0.627 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -0.165 2.339 0.680 1.00 0.00 H new ATOM 0 HB3 ARG A 76 0.790 2.061 2.123 1.00 0.00 H new ATOM 0 HG2 ARG A 76 2.657 3.406 1.197 1.00 0.00 H new ATOM 0 HG3 ARG A 76 1.802 3.603 -0.320 1.00 0.00 H new ATOM 0 HD2 ARG A 76 1.479 5.613 1.078 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -0.053 4.790 0.869 1.00 0.00 H new ATOM 0 HE ARG A 76 -0.072 4.233 3.169 1.00 0.00 H new ATOM 0 HH11 ARG A 76 0.779 4.441 5.260 1.00 0.00 H new ATOM 0 HH12 ARG A 76 2.419 5.052 5.500 1.00 0.00 H new ATOM 0 HH21 ARG A 76 3.026 5.471 2.081 1.00 0.00 H new ATOM 0 HH22 ARG A 76 3.682 5.631 3.713 1.00 0.00 H new ATOM 579 N LYS A 77 -0.283 -0.621 0.305 1.00 0.00 N ATOM 580 CA LYS A 77 -0.942 -1.860 0.702 1.00 0.00 C ATOM 581 C LYS A 77 -0.055 -3.041 0.309 1.00 0.00 C ATOM 582 O LYS A 77 0.247 -3.911 1.125 1.00 0.00 O ATOM 583 CB LYS A 77 -2.288 -1.980 -0.024 1.00 0.00 C ATOM 584 CG LYS A 77 -3.221 -0.840 0.403 1.00 0.00 C ATOM 585 CD LYS A 77 -3.952 -1.216 1.694 1.00 0.00 C ATOM 586 CE LYS A 77 -4.928 -0.098 2.069 1.00 0.00 C ATOM 587 NZ LYS A 77 -5.658 -0.470 3.314 1.00 0.00 N ATOM 0 H LYS A 77 -0.770 -0.080 -0.409 1.00 0.00 H new ATOM 0 HA LYS A 77 -1.108 -1.859 1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -2.132 -1.948 -1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -2.748 -2.942 0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -2.646 0.074 0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -3.943 -0.635 -0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -4.490 -2.154 1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -3.234 -1.373 2.499 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -4.387 0.836 2.218 1.00 0.00 H new ATOM 0 HE3 LYS A 77 -5.635 0.069 1.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 -6.321 0.290 3.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 -6.186 -1.352 3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -4.977 -0.608 4.088 1.00 0.00 H new ATOM 601 N LEU A 78 0.331 -3.057 -0.966 1.00 0.00 N ATOM 602 CA LEU A 78 1.163 -4.136 -1.500 1.00 0.00 C ATOM 603 C LEU A 78 2.211 -4.545 -0.471 1.00 0.00 C ATOM 604 O LEU A 78 2.205 -5.682 0.006 1.00 0.00 O ATOM 605 CB LEU A 78 1.856 -3.690 -2.794 1.00 0.00 C ATOM 606 CG LEU A 78 1.135 -4.267 -4.018 1.00 0.00 C ATOM 607 CD1 LEU A 78 -0.265 -3.658 -4.137 1.00 0.00 C ATOM 608 CD2 LEU A 78 1.937 -3.930 -5.278 1.00 0.00 C ATOM 0 H LEU A 78 0.083 -2.339 -1.646 1.00 0.00 H new ATOM 0 HA LEU A 78 0.522 -4.990 -1.721 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.867 -2.602 -2.851 1.00 0.00 H new ATOM 0 HB3 LEU A 78 2.895 -4.019 -2.789 1.00 0.00 H new ATOM 0 HG LEU A 78 1.048 -5.348 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.770 -4.074 -5.009 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -0.840 -3.890 -3.240 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -0.183 -2.577 -4.246 1.00 0.00 H new ATOM 0 HD21 LEU A 78 1.429 -4.338 -6.152 1.00 0.00 H new ATOM 0 HD22 LEU A 78 2.020 -2.848 -5.378 1.00 0.00 H new ATOM 0 HD23 LEU A 78 2.934 -4.364 -5.202 1.00 0.00 H new ATOM 620 N GLN A 79 3.108 -3.628 -0.127 1.00 0.00 N ATOM 621 CA GLN A 79 4.148 -3.934 0.850 1.00 0.00 C ATOM 622 C GLN A 79 3.521 -4.371 2.169 1.00 0.00 C ATOM 623 O GLN A 79 4.007 -5.296 2.822 1.00 0.00 O ATOM 624 CB GLN A 79 5.025 -2.700 1.081 1.00 0.00 C ATOM 625 CG GLN A 79 6.179 -3.056 2.025 1.00 0.00 C ATOM 626 CD GLN A 79 5.697 -3.013 3.474 1.00 0.00 C ATOM 627 OE1 GLN A 79 4.818 -2.224 3.816 1.00 0.00 O ATOM 628 NE2 GLN A 79 6.219 -3.828 4.349 1.00 0.00 N ATOM 0 H GLN A 79 3.138 -2.680 -0.503 1.00 0.00 H new ATOM 0 HA GLN A 79 4.763 -4.747 0.463 1.00 0.00 H new ATOM 0 HB2 GLN A 79 5.418 -2.338 0.131 1.00 0.00 H new ATOM 0 HB3 GLN A 79 4.429 -1.893 1.508 1.00 0.00 H new ATOM 0 HG2 GLN A 79 6.560 -4.049 1.789 1.00 0.00 H new ATOM 0 HG3 GLN A 79 7.003 -2.357 1.886 1.00 0.00 H new ATOM 0 HE21 GLN A 79 6.948 -4.482 4.065 1.00 0.00 H new ATOM 0 HE22 GLN A 79 5.898 -3.811 5.317 1.00 0.00 H new ATOM 637 N ALA A 80 2.433 -3.715 2.546 1.00 0.00 N ATOM 638 CA ALA A 80 1.735 -4.054 3.778 1.00 0.00 C ATOM 639 C ALA A 80 1.256 -5.503 3.723 1.00 0.00 C ATOM 640 O ALA A 80 1.256 -6.211 4.729 1.00 0.00 O ATOM 641 CB ALA A 80 0.537 -3.124 3.981 1.00 0.00 C ATOM 0 H ALA A 80 2.016 -2.948 2.019 1.00 0.00 H new ATOM 0 HA ALA A 80 2.424 -3.933 4.614 1.00 0.00 H new ATOM 0 HB1 ALA A 80 0.024 -3.388 4.906 1.00 0.00 H new ATOM 0 HB2 ALA A 80 0.883 -2.092 4.040 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -0.151 -3.228 3.142 1.00 0.00 H new ATOM 647 N ASP A 81 0.864 -5.936 2.529 1.00 0.00 N ATOM 648 CA ASP A 81 0.395 -7.304 2.329 1.00 0.00 C ATOM 649 C ASP A 81 1.572 -8.226 2.008 1.00 0.00 C ATOM 650 O ASP A 81 1.394 -9.417 1.751 1.00 0.00 O ATOM 651 CB ASP A 81 -0.616 -7.342 1.184 1.00 0.00 C ATOM 652 CG ASP A 81 -1.335 -8.686 1.160 1.00 0.00 C ATOM 653 OD1 ASP A 81 -0.955 -9.554 1.927 1.00 0.00 O ATOM 654 OD2 ASP A 81 -2.257 -8.830 0.374 1.00 0.00 O ATOM 0 H ASP A 81 0.861 -5.361 1.686 1.00 0.00 H new ATOM 0 HA ASP A 81 -0.084 -7.649 3.246 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -1.340 -6.536 1.302 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -0.107 -7.177 0.234 1.00 0.00 H new ATOM 659 N GLY A 82 2.776 -7.663 2.038 1.00 0.00 N ATOM 660 CA GLY A 82 3.986 -8.434 1.762 1.00 0.00 C ATOM 661 C GLY A 82 4.110 -8.761 0.275 1.00 0.00 C ATOM 662 O GLY A 82 4.875 -9.645 -0.113 1.00 0.00 O ATOM 0 H GLY A 82 2.941 -6.679 2.250 1.00 0.00 H new ATOM 0 HA2 GLY A 82 4.861 -7.870 2.087 1.00 0.00 H new ATOM 0 HA3 GLY A 82 3.970 -9.358 2.340 1.00 0.00 H new ATOM 666 N ARG A 83 3.355 -8.045 -0.549 1.00 0.00 N ATOM 667 CA ARG A 83 3.383 -8.265 -1.993 1.00 0.00 C ATOM 668 C ARG A 83 4.756 -7.943 -2.579 1.00 0.00 C ATOM 669 O ARG A 83 5.174 -8.560 -3.559 1.00 0.00 O ATOM 670 CB ARG A 83 2.316 -7.405 -2.677 1.00 0.00 C ATOM 671 CG ARG A 83 0.925 -7.981 -2.392 1.00 0.00 C ATOM 672 CD ARG A 83 0.563 -9.024 -3.454 1.00 0.00 C ATOM 673 NE ARG A 83 0.388 -8.380 -4.751 1.00 0.00 N ATOM 674 CZ ARG A 83 0.191 -9.097 -5.852 1.00 0.00 C ATOM 675 NH1 ARG A 83 0.037 -8.499 -7.002 1.00 0.00 N ATOM 676 NH2 ARG A 83 0.149 -10.399 -5.784 1.00 0.00 N ATOM 0 H ARG A 83 2.717 -7.309 -0.245 1.00 0.00 H new ATOM 0 HA ARG A 83 3.174 -9.319 -2.174 1.00 0.00 H new ATOM 0 HB2 ARG A 83 2.376 -6.379 -2.315 1.00 0.00 H new ATOM 0 HB3 ARG A 83 2.494 -7.375 -3.752 1.00 0.00 H new ATOM 0 HG2 ARG A 83 0.907 -8.436 -1.402 1.00 0.00 H new ATOM 0 HG3 ARG A 83 0.185 -7.181 -2.389 1.00 0.00 H new ATOM 0 HD2 ARG A 83 1.348 -9.778 -3.517 1.00 0.00 H new ATOM 0 HD3 ARG A 83 -0.353 -9.541 -3.169 1.00 0.00 H new ATOM 0 HE ARG A 83 0.417 -7.362 -4.814 1.00 0.00 H new ATOM 0 HH11 ARG A 83 0.068 -7.481 -7.056 1.00 0.00 H new ATOM 0 HH12 ARG A 83 -0.114 -9.050 -7.847 1.00 0.00 H new ATOM 0 HH21 ARG A 83 0.267 -10.867 -4.885 1.00 0.00 H new ATOM 0 HH22 ARG A 83 -0.002 -10.949 -6.629 1.00 0.00 H new ATOM 690 N ILE A 84 5.450 -6.976 -1.980 1.00 0.00 N ATOM 691 CA ILE A 84 6.774 -6.585 -2.463 1.00 0.00 C ATOM 692 C ILE A 84 7.808 -6.641 -1.343 1.00 0.00 C ATOM 693 O ILE A 84 7.462 -6.619 -0.161 1.00 0.00 O ATOM 694 CB ILE A 84 6.719 -5.174 -3.053 1.00 0.00 C ATOM 695 CG1 ILE A 84 6.210 -4.180 -1.998 1.00 0.00 C ATOM 696 CG2 ILE A 84 5.773 -5.174 -4.252 1.00 0.00 C ATOM 697 CD1 ILE A 84 6.390 -2.749 -2.512 1.00 0.00 C ATOM 0 H ILE A 84 5.122 -6.453 -1.168 1.00 0.00 H new ATOM 0 HA ILE A 84 7.075 -7.290 -3.238 1.00 0.00 H new ATOM 0 HB ILE A 84 7.719 -4.874 -3.367 1.00 0.00 H new ATOM 0 HG12 ILE A 84 5.159 -4.370 -1.782 1.00 0.00 H new ATOM 0 HG13 ILE A 84 6.757 -4.313 -1.064 1.00 0.00 H new ATOM 0 HG21 ILE A 84 5.727 -4.172 -4.679 1.00 0.00 H new ATOM 0 HG22 ILE A 84 6.139 -5.873 -5.004 1.00 0.00 H new ATOM 0 HG23 ILE A 84 4.777 -5.477 -3.929 1.00 0.00 H new ATOM 0 HD11 ILE A 84 6.028 -2.045 -1.762 1.00 0.00 H new ATOM 0 HD12 ILE A 84 7.446 -2.562 -2.706 1.00 0.00 H new ATOM 0 HD13 ILE A 84 5.824 -2.620 -3.434 1.00 0.00 H new ATOM 709 N THR A 85 9.079 -6.714 -1.727 1.00 0.00 N ATOM 710 CA THR A 85 10.158 -6.775 -0.753 1.00 0.00 C ATOM 711 C THR A 85 10.308 -5.441 -0.033 1.00 0.00 C ATOM 712 O THR A 85 10.072 -4.381 -0.611 1.00 0.00 O ATOM 713 CB THR A 85 11.472 -7.136 -1.449 1.00 0.00 C ATOM 714 OG1 THR A 85 12.496 -7.287 -0.474 1.00 0.00 O ATOM 715 CG2 THR A 85 11.856 -6.026 -2.427 1.00 0.00 C ATOM 0 H THR A 85 9.383 -6.732 -2.700 1.00 0.00 H new ATOM 0 HA THR A 85 9.915 -7.543 -0.019 1.00 0.00 H new ATOM 0 HB THR A 85 11.349 -8.071 -1.996 1.00 0.00 H new ATOM 0 HG1 THR A 85 13.338 -7.520 -0.918 1.00 0.00 H new ATOM 0 HG21 THR A 85 12.792 -6.285 -2.922 1.00 0.00 H new ATOM 0 HG22 THR A 85 11.070 -5.911 -3.174 1.00 0.00 H new ATOM 0 HG23 THR A 85 11.980 -5.089 -1.884 1.00 0.00 H new ATOM 723 N GLU A 86 10.710 -5.500 1.232 1.00 0.00 N ATOM 724 CA GLU A 86 10.895 -4.288 2.021 1.00 0.00 C ATOM 725 C GLU A 86 12.325 -3.772 1.888 1.00 0.00 C ATOM 726 O GLU A 86 12.607 -2.614 2.191 1.00 0.00 O ATOM 727 CB GLU A 86 10.595 -4.573 3.494 1.00 0.00 C ATOM 728 CG GLU A 86 9.114 -4.912 3.659 1.00 0.00 C ATOM 729 CD GLU A 86 8.816 -5.238 5.120 1.00 0.00 C ATOM 730 OE1 GLU A 86 9.755 -5.284 5.898 1.00 0.00 O ATOM 731 OE2 GLU A 86 7.656 -5.442 5.437 1.00 0.00 O ATOM 0 H GLU A 86 10.913 -6.367 1.730 1.00 0.00 H new ATOM 0 HA GLU A 86 10.208 -3.528 1.647 1.00 0.00 H new ATOM 0 HB2 GLU A 86 11.210 -5.401 3.847 1.00 0.00 H new ATOM 0 HB3 GLU A 86 10.850 -3.705 4.102 1.00 0.00 H new ATOM 0 HG2 GLU A 86 8.501 -4.072 3.332 1.00 0.00 H new ATOM 0 HG3 GLU A 86 8.854 -5.761 3.027 1.00 0.00 H new ATOM 738 N GLU A 87 13.225 -4.645 1.445 1.00 0.00 N ATOM 739 CA GLU A 87 14.621 -4.276 1.290 1.00 0.00 C ATOM 740 C GLU A 87 14.782 -3.154 0.267 1.00 0.00 C ATOM 741 O GLU A 87 15.555 -2.222 0.477 1.00 0.00 O ATOM 742 CB GLU A 87 15.416 -5.506 0.847 1.00 0.00 C ATOM 743 CG GLU A 87 16.895 -5.146 0.745 1.00 0.00 C ATOM 744 CD GLU A 87 17.712 -6.384 0.395 1.00 0.00 C ATOM 745 OE1 GLU A 87 17.119 -7.441 0.252 1.00 0.00 O ATOM 746 OE2 GLU A 87 18.920 -6.259 0.276 1.00 0.00 O ATOM 0 H GLU A 87 13.010 -5.609 1.189 1.00 0.00 H new ATOM 0 HA GLU A 87 14.998 -3.914 2.246 1.00 0.00 H new ATOM 0 HB2 GLU A 87 15.277 -6.318 1.560 1.00 0.00 H new ATOM 0 HB3 GLU A 87 15.050 -5.861 -0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 87 17.039 -4.379 -0.016 1.00 0.00 H new ATOM 0 HG3 GLU A 87 17.241 -4.727 1.690 1.00 0.00 H new ATOM 753 N GLN A 88 14.060 -3.256 -0.842 1.00 0.00 N ATOM 754 CA GLN A 88 14.142 -2.249 -1.893 1.00 0.00 C ATOM 755 C GLN A 88 13.643 -0.896 -1.401 1.00 0.00 C ATOM 756 O GLN A 88 14.205 0.145 -1.741 1.00 0.00 O ATOM 757 CB GLN A 88 13.316 -2.698 -3.092 1.00 0.00 C ATOM 758 CG GLN A 88 14.012 -3.886 -3.747 1.00 0.00 C ATOM 759 CD GLN A 88 13.121 -4.491 -4.826 1.00 0.00 C ATOM 760 OE1 GLN A 88 11.895 -4.414 -4.736 1.00 0.00 O ATOM 761 NE2 GLN A 88 13.666 -5.093 -5.848 1.00 0.00 N ATOM 0 H GLN A 88 13.414 -4.021 -1.037 1.00 0.00 H new ATOM 0 HA GLN A 88 15.187 -2.139 -2.183 1.00 0.00 H new ATOM 0 HB2 GLN A 88 12.311 -2.976 -2.776 1.00 0.00 H new ATOM 0 HB3 GLN A 88 13.211 -1.881 -3.806 1.00 0.00 H new ATOM 0 HG2 GLN A 88 14.958 -3.566 -4.184 1.00 0.00 H new ATOM 0 HG3 GLN A 88 14.246 -4.639 -2.995 1.00 0.00 H new ATOM 0 HE21 GLN A 88 14.681 -5.156 -5.921 1.00 0.00 H new ATOM 0 HE22 GLN A 88 13.076 -5.501 -6.574 1.00 0.00 H new ATOM 770 N ALA A 89 12.583 -0.920 -0.607 1.00 0.00 N ATOM 771 CA ALA A 89 12.010 0.310 -0.080 1.00 0.00 C ATOM 772 C ALA A 89 13.032 1.061 0.767 1.00 0.00 C ATOM 773 O ALA A 89 13.105 2.288 0.719 1.00 0.00 O ATOM 774 CB ALA A 89 10.779 -0.012 0.768 1.00 0.00 C ATOM 0 H ALA A 89 12.104 -1.772 -0.315 1.00 0.00 H new ATOM 0 HA ALA A 89 11.720 0.942 -0.919 1.00 0.00 H new ATOM 0 HB1 ALA A 89 10.355 0.913 1.159 1.00 0.00 H new ATOM 0 HB2 ALA A 89 10.036 -0.520 0.153 1.00 0.00 H new ATOM 0 HB3 ALA A 89 11.067 -0.658 1.597 1.00 0.00 H new ATOM 780 N LYS A 90 13.823 0.319 1.536 1.00 0.00 N ATOM 781 CA LYS A 90 14.842 0.936 2.378 1.00 0.00 C ATOM 782 C LYS A 90 16.101 1.226 1.564 1.00 0.00 C ATOM 783 O LYS A 90 16.870 2.130 1.889 1.00 0.00 O ATOM 784 CB LYS A 90 15.193 0.007 3.546 1.00 0.00 C ATOM 785 CG LYS A 90 13.926 -0.397 4.319 1.00 0.00 C ATOM 786 CD LYS A 90 13.222 0.834 4.899 1.00 0.00 C ATOM 787 CE LYS A 90 12.158 0.379 5.897 1.00 0.00 C ATOM 788 NZ LYS A 90 11.119 -0.423 5.186 1.00 0.00 N ATOM 0 H LYS A 90 13.780 -0.698 1.594 1.00 0.00 H new ATOM 0 HA LYS A 90 14.445 1.874 2.767 1.00 0.00 H new ATOM 0 HB2 LYS A 90 15.695 -0.884 3.170 1.00 0.00 H new ATOM 0 HB3 LYS A 90 15.891 0.507 4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 90 13.246 -0.931 3.656 1.00 0.00 H new ATOM 0 HG3 LYS A 90 14.190 -1.083 5.124 1.00 0.00 H new ATOM 0 HD2 LYS A 90 13.946 1.484 5.391 1.00 0.00 H new ATOM 0 HD3 LYS A 90 12.763 1.416 4.100 1.00 0.00 H new ATOM 0 HE2 LYS A 90 12.616 -0.217 6.686 1.00 0.00 H new ATOM 0 HE3 LYS A 90 11.700 1.244 6.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 90 10.279 -0.517 5.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 90 10.856 0.056 4.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 90 11.497 -1.367 4.970 1.00 0.00 H new ATOM 802 N ALA A 91 16.321 0.422 0.531 1.00 0.00 N ATOM 803 CA ALA A 91 17.509 0.559 -0.304 1.00 0.00 C ATOM 804 C ALA A 91 17.601 1.944 -0.936 1.00 0.00 C ATOM 805 O ALA A 91 18.690 2.508 -1.031 1.00 0.00 O ATOM 806 CB ALA A 91 17.489 -0.501 -1.407 1.00 0.00 C ATOM 0 H ALA A 91 15.693 -0.331 0.251 1.00 0.00 H new ATOM 0 HA ALA A 91 18.381 0.421 0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 91 18.378 -0.396 -2.029 1.00 0.00 H new ATOM 0 HB2 ALA A 91 17.476 -1.494 -0.957 1.00 0.00 H new ATOM 0 HB3 ALA A 91 16.599 -0.370 -2.022 1.00 0.00 H new ATOM 812 N TYR A 92 16.474 2.494 -1.371 1.00 0.00 N ATOM 813 CA TYR A 92 16.480 3.812 -1.991 1.00 0.00 C ATOM 814 C TYR A 92 17.038 4.860 -1.035 1.00 0.00 C ATOM 815 O TYR A 92 17.864 5.686 -1.420 1.00 0.00 O ATOM 816 CB TYR A 92 15.060 4.201 -2.404 1.00 0.00 C ATOM 817 CG TYR A 92 15.073 5.589 -2.996 1.00 0.00 C ATOM 818 CD1 TYR A 92 15.524 5.786 -4.306 1.00 0.00 C ATOM 819 CD2 TYR A 92 14.634 6.680 -2.237 1.00 0.00 C ATOM 820 CE1 TYR A 92 15.537 7.073 -4.858 1.00 0.00 C ATOM 821 CE2 TYR A 92 14.647 7.967 -2.787 1.00 0.00 C ATOM 822 CZ TYR A 92 15.099 8.164 -4.098 1.00 0.00 C ATOM 823 OH TYR A 92 15.113 9.432 -4.641 1.00 0.00 O ATOM 0 H TYR A 92 15.556 2.054 -1.307 1.00 0.00 H new ATOM 0 HA TYR A 92 17.119 3.770 -2.873 1.00 0.00 H new ATOM 0 HB2 TYR A 92 14.672 3.487 -3.131 1.00 0.00 H new ATOM 0 HB3 TYR A 92 14.396 4.168 -1.540 1.00 0.00 H new ATOM 0 HD1 TYR A 92 15.862 4.944 -4.892 1.00 0.00 H new ATOM 0 HD2 TYR A 92 14.285 6.529 -1.226 1.00 0.00 H new ATOM 0 HE1 TYR A 92 15.885 7.224 -5.869 1.00 0.00 H new ATOM 0 HE2 TYR A 92 14.308 8.808 -2.200 1.00 0.00 H new ATOM 0 HH TYR A 92 14.776 10.074 -3.982 1.00 0.00 H new