USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 285 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 33 CYS SG : rot 151:sc= 0.854 USER MOD Set 1.2: A 35 ASN : amide:sc= -0.0781 K(o=-8.8,f=-8.1) USER MOD Set 1.3: A 36 CYS SG : rot -56:sc= -4.85! USER MOD Set 1.4: A 38 ASN : amide:sc= -4.64! C(o=-8.8!,f=-7.3!) USER MOD Set 1.5: A 69 CYS SG : rot -164:sc= -1.48! USER MOD Set 1.6: A 72 CYS SG : rot 80:sc= 1.38 USER MOD Set 2.1: A 16 ASN : amide:sc= -0.591 K(o=-0.57,f=0.29) USER MOD Set 2.2: A 23 THR OG1 : rot 180:sc= 0.0176 USER MOD Set 3.1: A 17 CYS SG : rot -166:sc= -0.767 USER MOD Set 3.2: A 20 CYS SG : rot 180:sc= 0.276 USER MOD Set 3.3: A 41 CYS SG : rot -139:sc= 1.29 USER MOD Set 3.4: A 44 CYS SG : rot 85:sc= 0.507 USER MOD Single : A 18 THR OG1 : rot 82:sc= 0.0966 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 120:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -62:sc= -0.443 USER MOD Single : A 46 SER OG : rot 117:sc= 0.746 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 THR OG1 : rot -32:sc= 0.361 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -1.36 K(o=-1.4,f=-4.8!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.676 1.561 -1.279 1.00 0.00 N ATOM 195 CA ASN A 16 -10.983 0.581 -2.107 1.00 0.00 C ATOM 196 C ASN A 16 -9.478 0.832 -2.102 1.00 0.00 C ATOM 197 O ASN A 16 -9.018 1.908 -1.720 1.00 0.00 O ATOM 198 CB ASN A 16 -11.514 0.627 -3.541 1.00 0.00 C ATOM 199 CG ASN A 16 -12.994 0.956 -3.599 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.417 1.834 -4.351 1.00 0.00 O ATOM 201 ND2 ASN A 16 -13.788 0.251 -2.802 1.00 0.00 N ATOM 0 HA ASN A 16 -11.170 -0.408 -1.689 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.956 1.372 -4.108 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.339 -0.336 -4.021 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -14.793 0.428 -2.797 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -13.393 -0.467 -2.195 1.00 0.00 H new ATOM 208 N CYS A 17 -8.715 -0.169 -2.530 1.00 0.00 N ATOM 209 CA CYS A 17 -7.262 -0.058 -2.575 1.00 0.00 C ATOM 210 C CYS A 17 -6.835 1.176 -3.365 1.00 0.00 C ATOM 211 O CYS A 17 -7.542 1.624 -4.269 1.00 0.00 O ATOM 212 CB CYS A 17 -6.654 -1.314 -3.203 1.00 0.00 C ATOM 213 SG CYS A 17 -4.833 -1.316 -3.246 1.00 0.00 S ATOM 0 H CYS A 17 -9.079 -1.066 -2.851 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.898 0.043 -1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.995 -2.187 -2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.031 -1.418 -4.220 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.419 -2.253 -4.046 1.00 0.00 H new ATOM 218 N THR A 18 -5.674 1.721 -3.017 1.00 0.00 N ATOM 219 CA THR A 18 -5.152 2.903 -3.692 1.00 0.00 C ATOM 220 C THR A 18 -4.155 2.521 -4.779 1.00 0.00 C ATOM 221 O THR A 18 -3.345 3.341 -5.208 1.00 0.00 O ATOM 222 CB THR A 18 -4.469 3.861 -2.698 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.333 4.108 -1.583 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.114 5.178 -3.372 1.00 0.00 C ATOM 0 H THR A 18 -5.077 1.363 -2.272 1.00 0.00 H new ATOM 0 HA THR A 18 -6.004 3.409 -4.147 1.00 0.00 H new ATOM 0 HB THR A 18 -3.550 3.391 -2.348 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.254 3.373 -0.939 1.00 0.00 H new ATOM 0 HG21 THR A 18 -3.633 5.838 -2.650 1.00 0.00 H new ATOM 0 HG22 THR A 18 -3.433 4.990 -4.202 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.022 5.651 -3.747 1.00 0.00 H new ATOM 232 N GLY A 19 -4.219 1.268 -5.221 1.00 0.00 N ATOM 233 CA GLY A 19 -3.316 0.799 -6.256 1.00 0.00 C ATOM 234 C GLY A 19 -4.040 0.076 -7.373 1.00 0.00 C ATOM 235 O GLY A 19 -3.889 0.420 -8.546 1.00 0.00 O ATOM 0 H GLY A 19 -4.880 0.570 -4.881 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.771 1.647 -6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.577 0.131 -5.814 1.00 0.00 H new ATOM 239 N CYS A 20 -4.828 -0.931 -7.011 1.00 0.00 N ATOM 240 CA CYS A 20 -5.577 -1.708 -7.991 1.00 0.00 C ATOM 241 C CYS A 20 -7.070 -1.411 -7.894 1.00 0.00 C ATOM 242 O CYS A 20 -7.879 -2.000 -8.611 1.00 0.00 O ATOM 243 CB CYS A 20 -5.328 -3.203 -7.786 1.00 0.00 C ATOM 244 SG CYS A 20 -5.829 -3.822 -6.147 1.00 0.00 S ATOM 0 H CYS A 20 -4.964 -1.228 -6.045 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.232 -1.423 -8.985 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.867 -3.759 -8.553 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.267 -3.407 -7.931 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.581 -5.096 -6.070 1.00 0.00 H new ATOM 249 N SER A 21 -7.429 -0.493 -7.002 1.00 0.00 N ATOM 250 CA SER A 21 -8.825 -0.120 -6.808 1.00 0.00 C ATOM 251 C SER A 21 -9.700 -1.358 -6.637 1.00 0.00 C ATOM 252 O SER A 21 -10.747 -1.485 -7.271 1.00 0.00 O ATOM 253 CB SER A 21 -9.323 0.710 -7.993 1.00 0.00 C ATOM 254 OG SER A 21 -8.808 2.029 -7.944 1.00 0.00 O ATOM 0 H SER A 21 -6.772 0.006 -6.402 1.00 0.00 H new ATOM 0 HA SER A 21 -8.892 0.479 -5.900 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.023 0.234 -8.926 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.413 0.741 -7.987 1.00 0.00 H new ATOM 0 HG SER A 21 -9.140 2.538 -8.713 1.00 0.00 H new ATOM 260 N ALA A 22 -9.261 -2.270 -5.774 1.00 0.00 N ATOM 261 CA ALA A 22 -10.004 -3.498 -5.517 1.00 0.00 C ATOM 262 C ALA A 22 -10.636 -3.476 -4.130 1.00 0.00 C ATOM 263 O ALA A 22 -9.956 -3.681 -3.123 1.00 0.00 O ATOM 264 CB ALA A 22 -9.092 -4.707 -5.666 1.00 0.00 C ATOM 0 H ALA A 22 -8.395 -2.181 -5.242 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.806 -3.570 -6.251 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.660 -5.617 -5.471 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.692 -4.738 -6.680 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.270 -4.633 -4.954 1.00 0.00 H new ATOM 270 N THR A 23 -11.941 -3.226 -4.082 1.00 0.00 N ATOM 271 CA THR A 23 -12.664 -3.176 -2.818 1.00 0.00 C ATOM 272 C THR A 23 -12.206 -4.286 -1.879 1.00 0.00 C ATOM 273 O THR A 23 -11.814 -5.366 -2.322 1.00 0.00 O ATOM 274 CB THR A 23 -14.184 -3.298 -3.035 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.589 -2.474 -4.134 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.944 -2.890 -1.782 1.00 0.00 C ATOM 0 H THR A 23 -12.519 -3.055 -4.905 1.00 0.00 H new ATOM 0 HA THR A 23 -12.445 -2.208 -2.367 1.00 0.00 H new ATOM 0 HB THR A 23 -14.415 -4.340 -3.258 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.556 -2.558 -4.267 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.015 -2.984 -1.959 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.655 -3.537 -0.954 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.707 -1.855 -1.533 1.00 0.00 H new ATOM 394 N ARG A 30 -7.918 -4.749 4.879 1.00 0.00 N ATOM 395 CA ARG A 30 -7.344 -3.462 4.503 1.00 0.00 C ATOM 396 C ARG A 30 -6.030 -3.218 5.240 1.00 0.00 C ATOM 397 O ARG A 30 -6.014 -3.033 6.457 1.00 0.00 O ATOM 398 CB ARG A 30 -8.329 -2.332 4.806 1.00 0.00 C ATOM 399 CG ARG A 30 -8.211 -1.151 3.856 1.00 0.00 C ATOM 400 CD ARG A 30 -9.551 -0.461 3.657 1.00 0.00 C ATOM 401 NE ARG A 30 -9.765 0.611 4.627 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.963 1.092 4.938 1.00 0.00 C ATOM 403 NH1 ARG A 30 -12.050 0.600 4.359 1.00 0.00 N ATOM 404 NH2 ARG A 30 -11.076 2.068 5.830 1.00 0.00 N ATOM 0 HA ARG A 30 -7.142 -3.481 3.432 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.345 -2.725 4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.168 -1.984 5.826 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.488 -0.437 4.249 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.830 -1.493 2.894 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.602 -0.052 2.648 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.353 -1.194 3.744 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.949 1.012 5.090 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.967 -0.150 3.673 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.969 0.972 4.600 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.242 2.449 6.277 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.997 2.437 6.068 1.00 0.00 H new ATOM 418 N ARG A 31 -4.930 -3.218 4.493 1.00 0.00 N ATOM 419 CA ARG A 31 -3.612 -2.998 5.076 1.00 0.00 C ATOM 420 C ARG A 31 -3.275 -1.510 5.112 1.00 0.00 C ATOM 421 O ARG A 31 -4.039 -0.679 4.622 1.00 0.00 O ATOM 422 CB ARG A 31 -2.546 -3.754 4.279 1.00 0.00 C ATOM 423 CG ARG A 31 -2.294 -5.164 4.785 1.00 0.00 C ATOM 424 CD ARG A 31 -1.503 -5.984 3.777 1.00 0.00 C ATOM 425 NE ARG A 31 -1.183 -7.315 4.286 1.00 0.00 N ATOM 426 CZ ARG A 31 -0.133 -7.574 5.058 1.00 0.00 C ATOM 427 NH1 ARG A 31 0.692 -6.597 5.409 1.00 0.00 N ATOM 428 NH2 ARG A 31 0.092 -8.811 5.481 1.00 0.00 N ATOM 0 H ARG A 31 -4.926 -3.368 3.484 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.627 -3.375 6.099 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.851 -3.801 3.234 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.612 -3.192 4.313 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.750 -5.121 5.728 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.246 -5.655 4.988 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.077 -6.077 2.855 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.581 -5.460 3.527 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.799 -8.088 4.035 1.00 0.00 H new ATOM 0 HH11 ARG A 31 0.521 -5.645 5.086 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.497 -6.798 6.002 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.541 -9.565 5.214 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.898 -9.009 6.074 1.00 0.00 H new ATOM 442 N SER A 32 -2.127 -1.183 5.696 1.00 0.00 N ATOM 443 CA SER A 32 -1.691 0.205 5.801 1.00 0.00 C ATOM 444 C SER A 32 -0.221 0.343 5.416 1.00 0.00 C ATOM 445 O SER A 32 0.655 -0.256 6.041 1.00 0.00 O ATOM 446 CB SER A 32 -1.909 0.724 7.223 1.00 0.00 C ATOM 447 OG SER A 32 -3.276 0.656 7.587 1.00 0.00 O ATOM 0 H SER A 32 -1.482 -1.860 6.104 1.00 0.00 H new ATOM 0 HA SER A 32 -2.287 0.801 5.110 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.314 0.137 7.923 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.561 1.755 7.295 1.00 0.00 H new ATOM 0 HG SER A 32 -3.388 0.992 8.501 1.00 0.00 H new ATOM 453 N CYS A 33 0.042 1.136 4.383 1.00 0.00 N ATOM 454 CA CYS A 33 1.404 1.354 3.913 1.00 0.00 C ATOM 455 C CYS A 33 2.287 1.894 5.034 1.00 0.00 C ATOM 456 O CYS A 33 1.790 2.354 6.063 1.00 0.00 O ATOM 457 CB CYS A 33 1.409 2.327 2.732 1.00 0.00 C ATOM 458 SG CYS A 33 3.023 2.479 1.900 1.00 0.00 S ATOM 0 H CYS A 33 -0.671 1.639 3.855 1.00 0.00 H new ATOM 0 HA CYS A 33 1.807 0.395 3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.666 2.001 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.100 3.311 3.085 1.00 0.00 H new ATOM 0 HG CYS A 33 2.839 2.776 0.648 1.00 0.00 H new ATOM 463 N SER A 34 3.599 1.835 4.828 1.00 0.00 N ATOM 464 CA SER A 34 4.552 2.314 5.823 1.00 0.00 C ATOM 465 C SER A 34 5.111 3.677 5.427 1.00 0.00 C ATOM 466 O SER A 34 5.464 4.487 6.282 1.00 0.00 O ATOM 467 CB SER A 34 5.694 1.311 5.991 1.00 0.00 C ATOM 468 OG SER A 34 6.440 1.578 7.166 1.00 0.00 O ATOM 0 H SER A 34 4.026 1.460 3.981 1.00 0.00 H new ATOM 0 HA SER A 34 4.027 2.418 6.773 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.290 0.300 6.035 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.351 1.354 5.122 1.00 0.00 H new ATOM 0 HG SER A 34 6.403 0.800 7.761 1.00 0.00 H new ATOM 474 N ASN A 35 5.187 3.922 4.123 1.00 0.00 N ATOM 475 CA ASN A 35 5.703 5.187 3.612 1.00 0.00 C ATOM 476 C ASN A 35 4.590 6.225 3.503 1.00 0.00 C ATOM 477 O ASN A 35 4.497 7.140 4.322 1.00 0.00 O ATOM 478 CB ASN A 35 6.357 4.979 2.244 1.00 0.00 C ATOM 479 CG ASN A 35 6.718 6.289 1.571 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.163 7.234 2.224 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.528 6.352 0.258 1.00 0.00 N ATOM 0 H ASN A 35 4.898 3.262 3.401 1.00 0.00 H new ATOM 0 HA ASN A 35 6.451 5.555 4.314 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.256 4.375 2.362 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.678 4.418 1.601 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.753 7.208 -0.249 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.157 5.545 -0.243 1.00 0.00 H new ATOM 488 N CYS A 36 3.747 6.076 2.487 1.00 0.00 N ATOM 489 CA CYS A 36 2.640 7.000 2.270 1.00 0.00 C ATOM 490 C CYS A 36 1.612 6.890 3.392 1.00 0.00 C ATOM 491 O CYS A 36 0.988 7.878 3.775 1.00 0.00 O ATOM 492 CB CYS A 36 1.972 6.720 0.922 1.00 0.00 C ATOM 493 SG CYS A 36 0.984 5.190 0.886 1.00 0.00 S ATOM 0 H CYS A 36 3.809 5.324 1.801 1.00 0.00 H new ATOM 0 HA CYS A 36 3.041 8.014 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.328 7.562 0.666 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.742 6.661 0.152 1.00 0.00 H new ATOM 0 HG CYS A 36 1.729 4.184 1.235 1.00 0.00 H new ATOM 498 N GLY A 37 1.443 5.679 3.916 1.00 0.00 N ATOM 499 CA GLY A 37 0.490 5.462 4.989 1.00 0.00 C ATOM 500 C GLY A 37 -0.940 5.403 4.491 1.00 0.00 C ATOM 501 O GLY A 37 -1.855 5.896 5.151 1.00 0.00 O ATOM 0 H GLY A 37 1.949 4.845 3.617 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.731 4.531 5.502 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.584 6.264 5.722 1.00 0.00 H new ATOM 505 N ASN A 38 -1.135 4.801 3.322 1.00 0.00 N ATOM 506 CA ASN A 38 -2.465 4.682 2.735 1.00 0.00 C ATOM 507 C ASN A 38 -2.975 3.247 2.830 1.00 0.00 C ATOM 508 O ASN A 38 -2.246 2.344 3.240 1.00 0.00 O ATOM 509 CB ASN A 38 -2.441 5.132 1.273 1.00 0.00 C ATOM 510 CG ASN A 38 -1.741 6.465 1.089 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.670 7.274 2.014 1.00 0.00 O ATOM 512 ND2 ASN A 38 -1.221 6.699 -0.110 1.00 0.00 N ATOM 0 H ASN A 38 -0.389 4.388 2.763 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.142 5.327 3.295 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.939 4.375 0.671 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.463 5.207 0.902 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -0.739 7.579 -0.294 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -1.304 5.999 -0.847 1.00 0.00 H new ATOM 519 N SER A 39 -4.231 3.045 2.446 1.00 0.00 N ATOM 520 CA SER A 39 -4.841 1.721 2.491 1.00 0.00 C ATOM 521 C SER A 39 -4.556 0.949 1.206 1.00 0.00 C ATOM 522 O SER A 39 -4.663 1.491 0.105 1.00 0.00 O ATOM 523 CB SER A 39 -6.351 1.839 2.704 1.00 0.00 C ATOM 524 OG SER A 39 -6.645 2.653 3.826 1.00 0.00 O ATOM 0 H SER A 39 -4.846 3.781 2.100 1.00 0.00 H new ATOM 0 HA SER A 39 -4.405 1.175 3.328 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.815 2.261 1.813 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.780 0.847 2.848 1.00 0.00 H new ATOM 0 HG SER A 39 -7.616 2.714 3.940 1.00 0.00 H new ATOM 530 N PHE A 40 -4.193 -0.320 1.354 1.00 0.00 N ATOM 531 CA PHE A 40 -3.891 -1.168 0.207 1.00 0.00 C ATOM 532 C PHE A 40 -4.312 -2.611 0.471 1.00 0.00 C ATOM 533 O PHE A 40 -4.529 -3.007 1.617 1.00 0.00 O ATOM 534 CB PHE A 40 -2.397 -1.112 -0.117 1.00 0.00 C ATOM 535 CG PHE A 40 -1.941 0.230 -0.611 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.122 0.594 -1.936 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.330 1.129 0.248 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.704 1.829 -2.394 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.910 2.365 -0.204 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.096 2.716 -1.527 1.00 0.00 C ATOM 0 H PHE A 40 -4.101 -0.784 2.257 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.455 -0.794 -0.647 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.830 -1.373 0.776 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.169 -1.865 -0.871 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.595 -0.096 -2.619 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.180 0.860 1.283 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.853 2.100 -3.429 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.436 3.057 0.477 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.767 3.681 -1.883 1.00 0.00 H new ATOM 550 N CYS A 41 -4.427 -3.393 -0.597 1.00 0.00 N ATOM 551 CA CYS A 41 -4.822 -4.791 -0.483 1.00 0.00 C ATOM 552 C CYS A 41 -3.657 -5.649 0.003 1.00 0.00 C ATOM 553 O CYS A 41 -2.588 -5.133 0.331 1.00 0.00 O ATOM 554 CB CYS A 41 -5.325 -5.312 -1.831 1.00 0.00 C ATOM 555 SG CYS A 41 -4.108 -5.183 -3.180 1.00 0.00 S ATOM 0 H CYS A 41 -4.252 -3.081 -1.552 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.628 -4.856 0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.617 -6.356 -1.719 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.221 -4.758 -2.111 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.704 -4.787 -4.265 1.00 0.00 H new ATOM 560 N SER A 42 -3.872 -6.960 0.046 1.00 0.00 N ATOM 561 CA SER A 42 -2.841 -7.889 0.495 1.00 0.00 C ATOM 562 C SER A 42 -1.898 -8.248 -0.649 1.00 0.00 C ATOM 563 O SER A 42 -0.963 -9.029 -0.474 1.00 0.00 O ATOM 564 CB SER A 42 -3.481 -9.158 1.062 1.00 0.00 C ATOM 565 OG SER A 42 -4.219 -8.875 2.239 1.00 0.00 O ATOM 0 H SER A 42 -4.750 -7.403 -0.224 1.00 0.00 H new ATOM 0 HA SER A 42 -2.263 -7.401 1.279 1.00 0.00 H new ATOM 0 HB2 SER A 42 -4.138 -9.603 0.315 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.706 -9.892 1.282 1.00 0.00 H new ATOM 0 HG SER A 42 -4.619 -9.702 2.581 1.00 0.00 H new ATOM 571 N ARG A 43 -2.152 -7.673 -1.820 1.00 0.00 N ATOM 572 CA ARG A 43 -1.327 -7.933 -2.993 1.00 0.00 C ATOM 573 C ARG A 43 -0.489 -6.709 -3.351 1.00 0.00 C ATOM 574 O ARG A 43 0.524 -6.817 -4.042 1.00 0.00 O ATOM 575 CB ARG A 43 -2.205 -8.327 -4.182 1.00 0.00 C ATOM 576 CG ARG A 43 -2.873 -9.683 -4.023 1.00 0.00 C ATOM 577 CD ARG A 43 -3.774 -10.003 -5.205 1.00 0.00 C ATOM 578 NE ARG A 43 -3.020 -10.526 -6.342 1.00 0.00 N ATOM 579 CZ ARG A 43 -2.440 -9.756 -7.256 1.00 0.00 C ATOM 580 NH1 ARG A 43 -2.527 -8.436 -7.167 1.00 0.00 N ATOM 581 NH2 ARG A 43 -1.771 -10.306 -8.261 1.00 0.00 N ATOM 0 H ARG A 43 -2.922 -7.024 -1.981 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.654 -8.757 -2.757 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.974 -7.567 -4.323 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.596 -8.335 -5.086 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -2.111 -10.456 -3.926 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.459 -9.696 -3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -4.525 -10.733 -4.901 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.308 -9.103 -5.508 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.934 -11.538 -6.439 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.040 -8.010 -6.395 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -2.081 -7.847 -7.870 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -1.702 -11.321 -8.332 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.326 -9.714 -8.962 1.00 0.00 H new ATOM 595 N CYS A 44 -0.918 -5.545 -2.875 1.00 0.00 N ATOM 596 CA CYS A 44 -0.209 -4.300 -3.144 1.00 0.00 C ATOM 597 C CYS A 44 0.714 -3.938 -1.984 1.00 0.00 C ATOM 598 O CYS A 44 1.794 -3.381 -2.186 1.00 0.00 O ATOM 599 CB CYS A 44 -1.204 -3.164 -3.392 1.00 0.00 C ATOM 600 SG CYS A 44 -2.045 -3.252 -5.005 1.00 0.00 S ATOM 0 H CYS A 44 -1.754 -5.438 -2.301 1.00 0.00 H new ATOM 0 HA CYS A 44 0.398 -4.443 -4.038 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.955 -3.174 -2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.678 -2.212 -3.320 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.080 -4.033 -4.913 1.00 0.00 H new ATOM 605 N CYS A 45 0.282 -4.258 -0.769 1.00 0.00 N ATOM 606 CA CYS A 45 1.068 -3.966 0.424 1.00 0.00 C ATOM 607 C CYS A 45 1.917 -5.169 0.823 1.00 0.00 C ATOM 608 O CYS A 45 2.053 -5.481 2.006 1.00 0.00 O ATOM 609 CB CYS A 45 0.150 -3.568 1.581 1.00 0.00 C ATOM 610 SG CYS A 45 1.027 -3.038 3.070 1.00 0.00 S ATOM 0 H CYS A 45 -0.609 -4.720 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 45 1.734 -3.134 0.196 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.504 -2.761 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.490 -4.414 1.831 1.00 0.00 H new ATOM 0 HG CYS A 45 1.747 -4.021 3.522 1.00 0.00 H new ATOM 616 N SER A 46 2.485 -5.842 -0.172 1.00 0.00 N ATOM 617 CA SER A 46 3.316 -7.015 0.074 1.00 0.00 C ATOM 618 C SER A 46 4.734 -6.794 -0.445 1.00 0.00 C ATOM 619 O SER A 46 5.411 -7.737 -0.854 1.00 0.00 O ATOM 620 CB SER A 46 2.704 -8.249 -0.590 1.00 0.00 C ATOM 621 OG SER A 46 1.825 -8.921 0.295 1.00 0.00 O ATOM 0 H SER A 46 2.385 -5.595 -1.157 1.00 0.00 H new ATOM 0 HA SER A 46 3.363 -7.177 1.151 1.00 0.00 H new ATOM 0 HB2 SER A 46 2.163 -7.952 -1.489 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.497 -8.927 -0.905 1.00 0.00 H new ATOM 0 HG SER A 46 0.917 -8.907 -0.073 1.00 0.00 H new ATOM 627 N PHE A 47 5.177 -5.541 -0.425 1.00 0.00 N ATOM 628 CA PHE A 47 6.513 -5.195 -0.894 1.00 0.00 C ATOM 629 C PHE A 47 7.399 -4.751 0.266 1.00 0.00 C ATOM 630 O PHE A 47 7.171 -3.703 0.871 1.00 0.00 O ATOM 631 CB PHE A 47 6.436 -4.086 -1.945 1.00 0.00 C ATOM 632 CG PHE A 47 5.811 -4.527 -3.238 1.00 0.00 C ATOM 633 CD1 PHE A 47 6.549 -5.237 -4.172 1.00 0.00 C ATOM 634 CD2 PHE A 47 4.487 -4.233 -3.518 1.00 0.00 C ATOM 635 CE1 PHE A 47 5.976 -5.643 -5.363 1.00 0.00 C ATOM 636 CE2 PHE A 47 3.909 -4.638 -4.707 1.00 0.00 C ATOM 637 CZ PHE A 47 4.654 -5.345 -5.630 1.00 0.00 C ATOM 0 H PHE A 47 4.630 -4.749 -0.089 1.00 0.00 H new ATOM 0 HA PHE A 47 6.954 -6.084 -1.345 1.00 0.00 H new ATOM 0 HB2 PHE A 47 5.863 -3.252 -1.540 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.441 -3.715 -2.145 1.00 0.00 H new ATOM 0 HD1 PHE A 47 7.582 -5.476 -3.967 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.899 -3.681 -2.799 1.00 0.00 H new ATOM 0 HE1 PHE A 47 6.562 -6.193 -6.084 1.00 0.00 H new ATOM 0 HE2 PHE A 47 2.876 -4.402 -4.914 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.204 -5.664 -6.558 1.00 0.00 H new ATOM 647 N LYS A 48 8.410 -5.556 0.572 1.00 0.00 N ATOM 648 CA LYS A 48 9.332 -5.248 1.659 1.00 0.00 C ATOM 649 C LYS A 48 10.361 -4.210 1.222 1.00 0.00 C ATOM 650 O LYS A 48 10.956 -4.324 0.151 1.00 0.00 O ATOM 651 CB LYS A 48 10.043 -6.520 2.129 1.00 0.00 C ATOM 652 CG LYS A 48 9.187 -7.400 3.023 1.00 0.00 C ATOM 653 CD LYS A 48 10.031 -8.407 3.786 1.00 0.00 C ATOM 654 CE LYS A 48 9.407 -8.754 5.129 1.00 0.00 C ATOM 655 NZ LYS A 48 9.848 -10.089 5.618 1.00 0.00 N ATOM 0 H LYS A 48 8.612 -6.428 0.082 1.00 0.00 H new ATOM 0 HA LYS A 48 8.754 -4.836 2.486 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.354 -7.096 1.257 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.949 -6.242 2.667 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.636 -6.777 3.728 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.449 -7.927 2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 48 10.144 -9.313 3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 48 11.031 -8.001 3.942 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.675 -7.992 5.861 1.00 0.00 H new ATOM 0 HE3 LYS A 48 8.321 -8.741 5.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 9.401 -10.288 6.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.570 -10.819 4.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 10.882 -10.094 5.729 1.00 0.00 H new ATOM 669 N VAL A 49 10.567 -3.199 2.060 1.00 0.00 N ATOM 670 CA VAL A 49 11.526 -2.142 1.761 1.00 0.00 C ATOM 671 C VAL A 49 12.151 -1.590 3.038 1.00 0.00 C ATOM 672 O VAL A 49 11.528 -1.554 4.099 1.00 0.00 O ATOM 673 CB VAL A 49 10.865 -0.987 0.986 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.192 -1.506 -0.275 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.867 -0.255 1.870 1.00 0.00 C ATOM 0 H VAL A 49 10.083 -3.090 2.951 1.00 0.00 H new ATOM 0 HA VAL A 49 12.304 -2.587 1.141 1.00 0.00 H new ATOM 0 HB VAL A 49 11.641 -0.280 0.690 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.731 -0.676 -0.809 1.00 0.00 H new ATOM 0 HG12 VAL A 49 10.936 -1.981 -0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.427 -2.234 -0.006 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.409 0.558 1.306 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.094 -0.950 2.198 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.382 0.152 2.740 1.00 0.00 H new ATOM 685 N PRO A 50 13.414 -1.149 2.935 1.00 0.00 N ATOM 686 CA PRO A 50 14.151 -0.589 4.072 1.00 0.00 C ATOM 687 C PRO A 50 13.608 0.768 4.504 1.00 0.00 C ATOM 688 O PRO A 50 13.572 1.714 3.717 1.00 0.00 O ATOM 689 CB PRO A 50 15.577 -0.448 3.534 1.00 0.00 C ATOM 690 CG PRO A 50 15.415 -0.324 2.059 1.00 0.00 C ATOM 691 CD PRO A 50 14.218 -1.161 1.702 1.00 0.00 C ATOM 0 HA PRO A 50 14.075 -1.220 4.958 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.073 0.428 3.953 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.186 -1.314 3.794 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.265 0.716 1.769 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.306 -0.675 1.538 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.669 -0.739 0.860 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.506 -2.174 1.420 1.00 0.00 H new ATOM 699 N LYS A 51 13.186 0.858 5.761 1.00 0.00 N ATOM 700 CA LYS A 51 12.645 2.101 6.300 1.00 0.00 C ATOM 701 C LYS A 51 13.755 3.120 6.534 1.00 0.00 C ATOM 702 O LYS A 51 13.506 4.223 7.022 1.00 0.00 O ATOM 703 CB LYS A 51 11.900 1.832 7.609 1.00 0.00 C ATOM 704 CG LYS A 51 12.758 1.167 8.671 1.00 0.00 C ATOM 705 CD LYS A 51 12.234 1.450 10.069 1.00 0.00 C ATOM 706 CE LYS A 51 11.180 0.435 10.485 1.00 0.00 C ATOM 707 NZ LYS A 51 11.098 0.295 11.965 1.00 0.00 N ATOM 0 H LYS A 51 13.208 0.085 6.426 1.00 0.00 H new ATOM 0 HA LYS A 51 11.947 2.511 5.570 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.518 2.775 8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.037 1.199 7.403 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.780 0.091 8.501 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.784 1.524 8.587 1.00 0.00 H new ATOM 0 HD2 LYS A 51 13.060 1.430 10.779 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.808 2.453 10.103 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.209 0.739 10.095 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.413 -0.533 10.041 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.369 -0.406 12.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 12.017 -0.020 12.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 10.851 1.213 12.387 1.00 0.00 H new ATOM 896 N THR A 65 12.978 -4.128 7.679 1.00 0.00 N ATOM 897 CA THR A 65 12.196 -4.240 6.454 1.00 0.00 C ATOM 898 C THR A 65 10.713 -4.015 6.726 1.00 0.00 C ATOM 899 O THR A 65 10.084 -4.773 7.464 1.00 0.00 O ATOM 900 CB THR A 65 12.382 -5.620 5.794 1.00 0.00 C ATOM 901 OG1 THR A 65 12.446 -6.639 6.799 1.00 0.00 O ATOM 902 CG2 THR A 65 13.647 -5.651 4.951 1.00 0.00 C ATOM 0 HA THR A 65 12.559 -3.468 5.775 1.00 0.00 H new ATOM 0 HB THR A 65 11.527 -5.805 5.143 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.862 -6.275 7.608 1.00 0.00 H new ATOM 0 HG21 THR A 65 13.757 -6.635 4.495 1.00 0.00 H new ATOM 0 HG22 THR A 65 13.582 -4.894 4.169 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.511 -5.446 5.583 1.00 0.00 H new ATOM 910 N VAL A 66 10.159 -2.967 6.123 1.00 0.00 N ATOM 911 CA VAL A 66 8.748 -2.643 6.298 1.00 0.00 C ATOM 912 C VAL A 66 7.947 -2.977 5.045 1.00 0.00 C ATOM 913 O VAL A 66 8.515 -3.231 3.982 1.00 0.00 O ATOM 914 CB VAL A 66 8.553 -1.153 6.637 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.338 -0.782 7.886 1.00 0.00 C ATOM 916 CG2 VAL A 66 8.964 -0.281 5.460 1.00 0.00 C ATOM 0 H VAL A 66 10.666 -2.329 5.510 1.00 0.00 H new ATOM 0 HA VAL A 66 8.385 -3.248 7.129 1.00 0.00 H new ATOM 0 HB VAL A 66 7.496 -0.979 6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.188 0.274 8.110 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.991 -1.384 8.726 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.398 -0.970 7.719 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.820 0.768 5.717 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.014 -0.456 5.226 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.353 -0.529 4.592 1.00 0.00 H new ATOM 926 N PHE A 67 6.625 -2.975 5.176 1.00 0.00 N ATOM 927 CA PHE A 67 5.745 -3.279 4.054 1.00 0.00 C ATOM 928 C PHE A 67 5.157 -2.001 3.462 1.00 0.00 C ATOM 929 O PHE A 67 4.537 -1.205 4.168 1.00 0.00 O ATOM 930 CB PHE A 67 4.618 -4.213 4.500 1.00 0.00 C ATOM 931 CG PHE A 67 5.054 -5.641 4.666 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.551 -6.357 3.589 1.00 0.00 C ATOM 933 CD2 PHE A 67 4.967 -6.266 5.899 1.00 0.00 C ATOM 934 CE1 PHE A 67 5.951 -7.671 3.739 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.367 -7.580 6.056 1.00 0.00 C ATOM 936 CZ PHE A 67 5.861 -8.283 4.975 1.00 0.00 C ATOM 0 H PHE A 67 6.139 -2.766 6.048 1.00 0.00 H new ATOM 0 HA PHE A 67 6.337 -3.776 3.285 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.211 -3.853 5.445 1.00 0.00 H new ATOM 0 HB3 PHE A 67 3.811 -4.170 3.769 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.627 -5.883 2.622 1.00 0.00 H new ATOM 0 HD2 PHE A 67 4.582 -5.720 6.748 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.334 -8.220 2.891 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.293 -8.056 7.023 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.176 -9.309 5.095 1.00 0.00 H new ATOM 946 N VAL A 68 5.357 -1.811 2.162 1.00 0.00 N ATOM 947 CA VAL A 68 4.847 -0.631 1.474 1.00 0.00 C ATOM 948 C VAL A 68 3.995 -1.021 0.272 1.00 0.00 C ATOM 949 O VAL A 68 3.929 -2.192 -0.103 1.00 0.00 O ATOM 950 CB VAL A 68 5.994 0.283 1.002 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.848 0.720 2.182 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.840 -0.423 -0.047 1.00 0.00 C ATOM 0 H VAL A 68 5.869 -2.459 1.564 1.00 0.00 H new ATOM 0 HA VAL A 68 4.231 -0.088 2.191 1.00 0.00 H new ATOM 0 HB VAL A 68 5.562 1.174 0.547 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.653 1.365 1.829 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.231 1.267 2.895 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.273 -0.158 2.668 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.645 0.237 -0.369 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.264 -1.332 0.379 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.217 -0.680 -0.904 1.00 0.00 H new ATOM 962 N CYS A 69 3.344 -0.031 -0.330 1.00 0.00 N ATOM 963 CA CYS A 69 2.495 -0.269 -1.492 1.00 0.00 C ATOM 964 C CYS A 69 3.297 -0.155 -2.785 1.00 0.00 C ATOM 965 O CYS A 69 4.172 0.701 -2.911 1.00 0.00 O ATOM 966 CB CYS A 69 1.331 0.724 -1.511 1.00 0.00 C ATOM 967 SG CYS A 69 1.821 2.435 -1.901 1.00 0.00 S ATOM 0 H CYS A 69 3.388 0.944 -0.033 1.00 0.00 H new ATOM 0 HA CYS A 69 2.099 -1.282 -1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.596 0.392 -2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.840 0.711 -0.538 1.00 0.00 H new ATOM 0 HG CYS A 69 0.863 3.248 -1.566 1.00 0.00 H new ATOM 972 N ALA A 70 2.992 -1.025 -3.742 1.00 0.00 N ATOM 973 CA ALA A 70 3.682 -1.020 -5.026 1.00 0.00 C ATOM 974 C ALA A 70 4.008 0.402 -5.470 1.00 0.00 C ATOM 975 O ALA A 70 5.168 0.738 -5.708 1.00 0.00 O ATOM 976 CB ALA A 70 2.840 -1.724 -6.080 1.00 0.00 C ATOM 0 H ALA A 70 2.272 -1.742 -3.653 1.00 0.00 H new ATOM 0 HA ALA A 70 4.622 -1.559 -4.907 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.367 -1.713 -7.034 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.663 -2.755 -5.775 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.886 -1.209 -6.187 1.00 0.00 H new ATOM 982 N SER A 71 2.977 1.233 -5.579 1.00 0.00 N ATOM 983 CA SER A 71 3.153 2.619 -5.999 1.00 0.00 C ATOM 984 C SER A 71 4.388 3.231 -5.344 1.00 0.00 C ATOM 985 O SER A 71 5.146 3.961 -5.984 1.00 0.00 O ATOM 986 CB SER A 71 1.913 3.443 -5.646 1.00 0.00 C ATOM 987 OG SER A 71 2.025 4.768 -6.134 1.00 0.00 O ATOM 0 H SER A 71 2.011 0.971 -5.382 1.00 0.00 H new ATOM 0 HA SER A 71 3.292 2.631 -7.080 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.026 2.970 -6.068 1.00 0.00 H new ATOM 0 HB3 SER A 71 1.780 3.461 -4.564 1.00 0.00 H new ATOM 0 HG SER A 71 1.219 5.273 -5.897 1.00 0.00 H new ATOM 993 N CYS A 72 4.583 2.930 -4.065 1.00 0.00 N ATOM 994 CA CYS A 72 5.724 3.450 -3.322 1.00 0.00 C ATOM 995 C CYS A 72 6.981 2.635 -3.614 1.00 0.00 C ATOM 996 O CYS A 72 7.947 3.147 -4.177 1.00 0.00 O ATOM 997 CB CYS A 72 5.431 3.435 -1.820 1.00 0.00 C ATOM 998 SG CYS A 72 4.148 4.619 -1.301 1.00 0.00 S ATOM 0 H CYS A 72 3.965 2.328 -3.521 1.00 0.00 H new ATOM 0 HA CYS A 72 5.896 4.478 -3.642 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.122 2.431 -1.531 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.352 3.653 -1.279 1.00 0.00 H new ATOM 0 HG CYS A 72 2.973 4.122 -1.550 1.00 0.00 H new ATOM 1003 N ASN A 73 6.958 1.364 -3.228 1.00 0.00 N ATOM 1004 CA ASN A 73 8.095 0.478 -3.448 1.00 0.00 C ATOM 1005 C ASN A 73 8.799 0.812 -4.760 1.00 0.00 C ATOM 1006 O ASN A 73 10.027 0.791 -4.838 1.00 0.00 O ATOM 1007 CB ASN A 73 7.636 -0.982 -3.460 1.00 0.00 C ATOM 1008 CG ASN A 73 8.768 -1.941 -3.773 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.399 -2.491 -2.870 1.00 0.00 O ATOM 1010 ND2 ASN A 73 9.031 -2.147 -5.058 1.00 0.00 N ATOM 0 H ASN A 73 6.165 0.924 -2.761 1.00 0.00 H new ATOM 0 HA ASN A 73 8.801 0.623 -2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.208 -1.234 -2.490 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.844 -1.105 -4.199 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.781 -2.782 -5.330 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.483 -1.670 -5.774 1.00 0.00 H new ATOM 1017 N GLN A 74 8.012 1.119 -5.786 1.00 0.00 N ATOM 1018 CA GLN A 74 8.560 1.458 -7.094 1.00 0.00 C ATOM 1019 C GLN A 74 9.321 2.779 -7.040 1.00 0.00 C ATOM 1020 O GLN A 74 10.448 2.879 -7.527 1.00 0.00 O ATOM 1021 CB GLN A 74 7.441 1.542 -8.133 1.00 0.00 C ATOM 1022 CG GLN A 74 6.913 0.185 -8.570 1.00 0.00 C ATOM 1023 CD GLN A 74 5.906 0.287 -9.699 1.00 0.00 C ATOM 1024 OE1 GLN A 74 4.697 0.245 -9.473 1.00 0.00 O ATOM 1025 NE2 GLN A 74 6.401 0.421 -10.924 1.00 0.00 N ATOM 0 H GLN A 74 6.993 1.140 -5.737 1.00 0.00 H new ATOM 0 HA GLN A 74 9.256 0.671 -7.383 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.618 2.127 -7.722 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.808 2.078 -9.008 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.747 -0.440 -8.888 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.449 -0.312 -7.718 1.00 0.00 H new ATOM 0 HE21 GLN A 74 7.411 0.451 -11.066 1.00 0.00 H new ATOM 0 HE22 GLN A 74 5.772 0.494 -11.723 1.00 0.00 H new ATOM 1034 N THR A 75 8.698 3.791 -6.444 1.00 0.00 N ATOM 1035 CA THR A 75 9.316 5.106 -6.328 1.00 0.00 C ATOM 1036 C THR A 75 10.482 5.081 -5.346 1.00 0.00 C ATOM 1037 O THR A 75 11.595 5.492 -5.678 1.00 0.00 O ATOM 1038 CB THR A 75 8.297 6.166 -5.870 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.356 6.427 -6.918 1.00 0.00 O ATOM 1040 CG2 THR A 75 8.998 7.458 -5.479 1.00 0.00 C ATOM 0 H THR A 75 7.766 3.725 -6.034 1.00 0.00 H new ATOM 0 HA THR A 75 9.685 5.371 -7.319 1.00 0.00 H new ATOM 0 HB THR A 75 7.771 5.778 -4.998 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.711 7.101 -6.618 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.258 8.191 -5.159 1.00 0.00 H new ATOM 0 HG22 THR A 75 9.692 7.262 -4.661 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.548 7.847 -6.336 1.00 0.00 H new ATOM 1048 N LEU A 76 10.221 4.597 -4.137 1.00 0.00 N ATOM 1049 CA LEU A 76 11.250 4.518 -3.107 1.00 0.00 C ATOM 1050 C LEU A 76 12.561 3.994 -3.685 1.00 0.00 C ATOM 1051 O LEU A 76 13.611 4.620 -3.536 1.00 0.00 O ATOM 1052 CB LEU A 76 10.787 3.613 -1.963 1.00 0.00 C ATOM 1053 CG LEU A 76 9.556 4.087 -1.189 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.146 3.052 -0.153 1.00 0.00 C ATOM 1055 CD2 LEU A 76 9.827 5.430 -0.527 1.00 0.00 C ATOM 0 H LEU A 76 9.306 4.253 -3.846 1.00 0.00 H new ATOM 0 HA LEU A 76 11.420 5.523 -2.721 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.577 2.624 -2.371 1.00 0.00 H new ATOM 0 HB3 LEU A 76 11.612 3.499 -1.260 1.00 0.00 H new ATOM 0 HG LEU A 76 8.733 4.211 -1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.269 3.406 0.388 1.00 0.00 H new ATOM 0 HD12 LEU A 76 8.910 2.112 -0.652 1.00 0.00 H new ATOM 0 HD13 LEU A 76 9.965 2.895 0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 76 8.940 5.752 0.019 1.00 0.00 H new ATOM 0 HD22 LEU A 76 10.664 5.332 0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.071 6.169 -1.290 1.00 0.00 H new