USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=22 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 18 THR OG1 : rot 80:sc= 1.25 USER MOD Set 1.2: A 39 SER OG : rot 112:sc= 0.0533 USER MOD Set 2.1: A 33 CYS SG : rot -165:sc= -0.0852 USER MOD Set 2.2: A 35 ASN : amide:sc= 0.441 K(o=-8.9,f=-10) USER MOD Set 2.3: A 36 CYS SG : rot 154:sc= -3.13! USER MOD Set 2.4: A 38 ASN :FLIP amide:sc= -4.06! C(o=-10!,f=-8.9!) USER MOD Set 2.5: A 69 CYS SG : rot -171:sc= -1.71! USER MOD Set 2.6: A 72 CYS SG : rot 87:sc= -0.367 USER MOD Set 3.1: A 16 ASN :FLIP amide:sc= 0.642 F(o=-0.87,f=1.3) USER MOD Set 3.2: A 23 THR OG1 : rot -70:sc= 0.708 USER MOD Set 4.1: A 17 CYS SG : rot 161:sc= -0.785 USER MOD Set 4.2: A 20 CYS SG : rot -47:sc= 0.132 USER MOD Set 4.3: A 41 CYS SG : rot -137:sc= 0.994 USER MOD Set 4.4: A 44 CYS SG : rot 85:sc= 0.432 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= -0.0653 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -51:sc= -0.39 USER MOD Single : A 46 SER OG : rot 180:sc= 0 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 -34:sc= 0.0802 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -3.75 K(o=-3.8,f=-9.4!) USER MOD Single : A 74 GLN : amide:sc= -0.18 X(o=-0.18,f=0) USER MOD Single : A 75 THR OG1 : rot 84:sc= 0.493 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.345 1.056 -0.308 1.00 0.00 N ATOM 195 CA ASN A 16 -10.742 0.251 -1.364 1.00 0.00 C ATOM 196 C ASN A 16 -9.237 0.490 -1.437 1.00 0.00 C ATOM 197 O ASN A 16 -8.696 1.340 -0.729 1.00 0.00 O ATOM 198 CB ASN A 16 -11.387 0.575 -2.712 1.00 0.00 C ATOM 199 CG ASN A 16 -12.859 0.916 -2.581 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.601 0.076 -1.870 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.323 1.925 -3.114 1.00 0.00 N flip ATOM 0 HA ASN A 16 -10.915 -0.799 -1.130 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.862 1.413 -3.171 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.272 -0.278 -3.381 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.715 2.543 -3.652 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.315 2.142 -3.018 1.00 0.00 H new ATOM 208 N CYS A 17 -8.565 -0.266 -2.300 1.00 0.00 N ATOM 209 CA CYS A 17 -7.122 -0.137 -2.467 1.00 0.00 C ATOM 210 C CYS A 17 -6.778 1.108 -3.280 1.00 0.00 C ATOM 211 O CYS A 17 -7.520 1.500 -4.181 1.00 0.00 O ATOM 212 CB CYS A 17 -6.555 -1.381 -3.154 1.00 0.00 C ATOM 213 SG CYS A 17 -4.747 -1.347 -3.378 1.00 0.00 S ATOM 0 H CYS A 17 -8.997 -0.974 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.673 -0.039 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -6.821 -2.260 -2.567 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.029 -1.493 -4.129 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.312 -2.555 -3.580 1.00 0.00 H new ATOM 218 N THR A 18 -5.646 1.726 -2.955 1.00 0.00 N ATOM 219 CA THR A 18 -5.203 2.926 -3.652 1.00 0.00 C ATOM 220 C THR A 18 -4.187 2.588 -4.737 1.00 0.00 C ATOM 221 O THR A 18 -3.378 3.429 -5.127 1.00 0.00 O ATOM 222 CB THR A 18 -4.579 3.944 -2.679 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.247 3.884 -1.413 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.669 5.355 -3.240 1.00 0.00 C ATOM 0 H THR A 18 -5.020 1.414 -2.213 1.00 0.00 H new ATOM 0 HA THR A 18 -6.087 3.369 -4.111 1.00 0.00 H new ATOM 0 HB THR A 18 -3.527 3.690 -2.547 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.903 3.125 -0.897 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.222 6.056 -2.535 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.135 5.404 -4.189 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.715 5.617 -3.399 1.00 0.00 H new ATOM 232 N GLY A 19 -4.234 1.351 -5.221 1.00 0.00 N ATOM 233 CA GLY A 19 -3.311 0.924 -6.257 1.00 0.00 C ATOM 234 C GLY A 19 -4.006 0.185 -7.383 1.00 0.00 C ATOM 235 O GLY A 19 -3.679 0.375 -8.555 1.00 0.00 O ATOM 0 H GLY A 19 -4.894 0.637 -4.915 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.796 1.795 -6.662 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.550 0.279 -5.818 1.00 0.00 H new ATOM 239 N CYS A 20 -4.967 -0.661 -7.030 1.00 0.00 N ATOM 240 CA CYS A 20 -5.710 -1.433 -8.019 1.00 0.00 C ATOM 241 C CYS A 20 -7.209 -1.180 -7.893 1.00 0.00 C ATOM 242 O CYS A 20 -8.005 -1.698 -8.677 1.00 0.00 O ATOM 243 CB CYS A 20 -5.418 -2.926 -7.855 1.00 0.00 C ATOM 244 SG CYS A 20 -5.886 -3.601 -6.228 1.00 0.00 S ATOM 0 H CYS A 20 -5.250 -0.830 -6.065 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.388 -1.113 -9.010 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.949 -3.477 -8.631 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.353 -3.097 -8.015 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.456 -2.810 -5.290 1.00 0.00 H new ATOM 249 N SER A 21 -7.587 -0.379 -6.902 1.00 0.00 N ATOM 250 CA SER A 21 -8.991 -0.059 -6.671 1.00 0.00 C ATOM 251 C SER A 21 -9.812 -1.329 -6.472 1.00 0.00 C ATOM 252 O SER A 21 -10.882 -1.489 -7.059 1.00 0.00 O ATOM 253 CB SER A 21 -9.553 0.745 -7.845 1.00 0.00 C ATOM 254 OG SER A 21 -8.981 2.041 -7.896 1.00 0.00 O ATOM 0 H SER A 21 -6.941 0.060 -6.246 1.00 0.00 H new ATOM 0 HA SER A 21 -9.056 0.542 -5.764 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.354 0.219 -8.779 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.636 0.825 -7.750 1.00 0.00 H new ATOM 0 HG SER A 21 -9.355 2.534 -8.656 1.00 0.00 H new ATOM 260 N ALA A 22 -9.303 -2.230 -5.638 1.00 0.00 N ATOM 261 CA ALA A 22 -9.988 -3.486 -5.358 1.00 0.00 C ATOM 262 C ALA A 22 -10.491 -3.528 -3.919 1.00 0.00 C ATOM 263 O ALA A 22 -9.710 -3.696 -2.982 1.00 0.00 O ATOM 264 CB ALA A 22 -9.065 -4.664 -5.632 1.00 0.00 C ATOM 0 H ALA A 22 -8.418 -2.113 -5.144 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.852 -3.555 -6.019 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.590 -5.595 -5.418 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.760 -4.651 -6.678 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.183 -4.591 -4.996 1.00 0.00 H new ATOM 270 N THR A 23 -11.800 -3.374 -3.750 1.00 0.00 N ATOM 271 CA THR A 23 -12.407 -3.393 -2.425 1.00 0.00 C ATOM 272 C THR A 23 -12.003 -4.644 -1.653 1.00 0.00 C ATOM 273 O THR A 23 -11.937 -5.738 -2.215 1.00 0.00 O ATOM 274 CB THR A 23 -13.944 -3.329 -2.509 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.342 -2.277 -3.395 1.00 0.00 O ATOM 276 CG2 THR A 23 -14.552 -3.099 -1.134 1.00 0.00 C ATOM 0 H THR A 23 -12.461 -3.235 -4.515 1.00 0.00 H new ATOM 0 HA THR A 23 -12.043 -2.511 -1.898 1.00 0.00 H new ATOM 0 HB THR A 23 -14.305 -4.283 -2.893 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.141 -1.410 -2.985 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.638 -3.057 -1.219 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.271 -3.917 -0.470 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.184 -2.158 -0.726 1.00 0.00 H new ATOM 394 N ARG A 30 -8.135 -4.662 4.197 1.00 0.00 N ATOM 395 CA ARG A 30 -7.729 -3.262 4.218 1.00 0.00 C ATOM 396 C ARG A 30 -6.375 -3.098 4.903 1.00 0.00 C ATOM 397 O ARG A 30 -6.303 -2.864 6.109 1.00 0.00 O ATOM 398 CB ARG A 30 -8.782 -2.415 4.936 1.00 0.00 C ATOM 399 CG ARG A 30 -8.415 -0.943 5.034 1.00 0.00 C ATOM 400 CD ARG A 30 -8.946 -0.156 3.846 1.00 0.00 C ATOM 401 NE ARG A 30 -9.189 1.244 4.182 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.260 1.666 4.846 1.00 0.00 C ATOM 403 NH1 ARG A 30 -11.181 0.799 5.243 1.00 0.00 N ATOM 404 NH2 ARG A 30 -10.410 2.957 5.114 1.00 0.00 N ATOM 0 HA ARG A 30 -7.638 -2.920 3.187 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.732 -2.510 4.411 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.932 -2.811 5.940 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.819 -0.527 5.957 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.331 -0.840 5.085 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.232 -0.213 3.025 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.872 -0.611 3.495 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.499 1.936 3.891 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.068 -0.194 5.039 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.002 1.125 5.753 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.703 3.626 4.810 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.232 3.280 5.624 1.00 0.00 H new ATOM 418 N ARG A 31 -5.305 -3.224 4.124 1.00 0.00 N ATOM 419 CA ARG A 31 -3.954 -3.092 4.656 1.00 0.00 C ATOM 420 C ARG A 31 -3.555 -1.623 4.767 1.00 0.00 C ATOM 421 O ARG A 31 -4.283 -0.736 4.321 1.00 0.00 O ATOM 422 CB ARG A 31 -2.958 -3.837 3.766 1.00 0.00 C ATOM 423 CG ARG A 31 -2.743 -5.285 4.172 1.00 0.00 C ATOM 424 CD ARG A 31 -1.778 -5.990 3.232 1.00 0.00 C ATOM 425 NE ARG A 31 -0.393 -5.870 3.679 1.00 0.00 N ATOM 426 CZ ARG A 31 0.083 -6.468 4.766 1.00 0.00 C ATOM 427 NH1 ARG A 31 -0.710 -7.223 5.512 1.00 0.00 N ATOM 428 NH2 ARG A 31 1.356 -6.310 5.107 1.00 0.00 N ATOM 0 H ARG A 31 -5.348 -3.417 3.123 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.938 -3.531 5.653 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.311 -3.806 2.735 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.001 -3.316 3.791 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.355 -5.325 5.190 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.699 -5.809 4.174 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.046 -7.044 3.161 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.874 -5.569 2.231 1.00 0.00 H new ATOM 0 HE ARG A 31 0.244 -5.296 3.127 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.689 -7.346 5.252 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -0.342 -7.681 6.346 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.969 -5.729 4.535 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.721 -6.769 5.941 1.00 0.00 H new ATOM 442 N SER A 32 -2.394 -1.374 5.364 1.00 0.00 N ATOM 443 CA SER A 32 -1.899 -0.014 5.537 1.00 0.00 C ATOM 444 C SER A 32 -0.417 0.074 5.188 1.00 0.00 C ATOM 445 O SER A 32 0.402 -0.685 5.707 1.00 0.00 O ATOM 446 CB SER A 32 -2.125 0.454 6.976 1.00 0.00 C ATOM 447 OG SER A 32 -3.490 0.756 7.207 1.00 0.00 O ATOM 0 H SER A 32 -1.778 -2.097 5.736 1.00 0.00 H new ATOM 0 HA SER A 32 -2.452 0.636 4.860 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.799 -0.321 7.669 1.00 0.00 H new ATOM 0 HB3 SER A 32 -1.516 1.336 7.175 1.00 0.00 H new ATOM 0 HG SER A 32 -3.607 1.051 8.134 1.00 0.00 H new ATOM 453 N CYS A 33 -0.078 1.007 4.304 1.00 0.00 N ATOM 454 CA CYS A 33 1.305 1.196 3.883 1.00 0.00 C ATOM 455 C CYS A 33 2.167 1.675 5.048 1.00 0.00 C ATOM 456 O CYS A 33 1.653 2.131 6.068 1.00 0.00 O ATOM 457 CB CYS A 33 1.377 2.203 2.733 1.00 0.00 C ATOM 458 SG CYS A 33 3.019 2.326 1.954 1.00 0.00 S ATOM 0 H CYS A 33 -0.743 1.644 3.865 1.00 0.00 H new ATOM 0 HA CYS A 33 1.689 0.235 3.540 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.646 1.924 1.974 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.089 3.186 3.106 1.00 0.00 H new ATOM 0 HG CYS A 33 3.073 3.399 1.222 1.00 0.00 H new ATOM 463 N SER A 34 3.482 1.566 4.886 1.00 0.00 N ATOM 464 CA SER A 34 4.417 1.984 5.925 1.00 0.00 C ATOM 465 C SER A 34 5.011 3.352 5.603 1.00 0.00 C ATOM 466 O SER A 34 5.319 4.134 6.501 1.00 0.00 O ATOM 467 CB SER A 34 5.536 0.953 6.079 1.00 0.00 C ATOM 468 OG SER A 34 6.023 0.923 7.409 1.00 0.00 O ATOM 0 H SER A 34 3.924 1.192 4.046 1.00 0.00 H new ATOM 0 HA SER A 34 3.869 2.057 6.864 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.166 -0.034 5.802 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.351 1.191 5.395 1.00 0.00 H new ATOM 0 HG SER A 34 6.978 1.144 7.413 1.00 0.00 H new ATOM 474 N ASN A 35 5.169 3.633 4.313 1.00 0.00 N ATOM 475 CA ASN A 35 5.727 4.905 3.871 1.00 0.00 C ATOM 476 C ASN A 35 4.636 5.965 3.750 1.00 0.00 C ATOM 477 O ASN A 35 4.523 6.854 4.594 1.00 0.00 O ATOM 478 CB ASN A 35 6.438 4.735 2.527 1.00 0.00 C ATOM 479 CG ASN A 35 6.892 6.058 1.941 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.411 6.919 2.652 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.698 6.225 0.638 1.00 0.00 N ATOM 0 H ASN A 35 4.918 2.997 3.556 1.00 0.00 H new ATOM 0 HA ASN A 35 6.449 5.235 4.618 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.302 4.083 2.656 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.767 4.241 1.824 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.983 7.094 0.187 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.264 5.484 0.088 1.00 0.00 H new ATOM 488 N CYS A 36 3.834 5.864 2.695 1.00 0.00 N ATOM 489 CA CYS A 36 2.751 6.812 2.463 1.00 0.00 C ATOM 490 C CYS A 36 1.673 6.680 3.534 1.00 0.00 C ATOM 491 O CYS A 36 1.018 7.657 3.895 1.00 0.00 O ATOM 492 CB CYS A 36 2.140 6.590 1.078 1.00 0.00 C ATOM 493 SG CYS A 36 1.129 5.080 0.945 1.00 0.00 S ATOM 0 H CYS A 36 3.914 5.134 1.987 1.00 0.00 H new ATOM 0 HA CYS A 36 3.166 7.819 2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.523 7.451 0.823 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.942 6.543 0.342 1.00 0.00 H new ATOM 0 HG CYS A 36 0.238 5.235 0.011 1.00 0.00 H new ATOM 498 N GLY A 37 1.495 5.463 4.040 1.00 0.00 N ATOM 499 CA GLY A 37 0.495 5.225 5.065 1.00 0.00 C ATOM 500 C GLY A 37 -0.917 5.264 4.518 1.00 0.00 C ATOM 501 O GLY A 37 -1.831 5.759 5.176 1.00 0.00 O ATOM 0 H GLY A 37 2.025 4.638 3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.676 4.254 5.526 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.598 5.975 5.850 1.00 0.00 H new ATOM 505 N ASN A 38 -1.097 4.743 3.308 1.00 0.00 N ATOM 506 CA ASN A 38 -2.408 4.723 2.671 1.00 0.00 C ATOM 507 C ASN A 38 -3.018 3.326 2.726 1.00 0.00 C ATOM 508 O ASN A 38 -2.398 2.385 3.221 1.00 0.00 O ATOM 509 CB ASN A 38 -2.300 5.188 1.218 1.00 0.00 C ATOM 510 CG ASN A 38 -1.524 6.484 1.081 1.00 0.00 C ATOM 511 OD1 ASN A 38 -0.999 6.736 -0.112 1.00 0.00 O flip ATOM 512 ND2 ASN A 38 -1.398 7.249 2.038 1.00 0.00 N flip ATOM 0 H ASN A 38 -0.351 4.329 2.749 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.059 5.406 3.216 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.814 4.412 0.627 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.301 5.322 0.807 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.819 7.015 2.937 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.873 8.117 1.931 1.00 0.00 H new ATOM 519 N SER A 39 -4.238 3.198 2.213 1.00 0.00 N ATOM 520 CA SER A 39 -4.934 1.916 2.206 1.00 0.00 C ATOM 521 C SER A 39 -4.576 1.111 0.960 1.00 0.00 C ATOM 522 O SER A 39 -4.472 1.658 -0.138 1.00 0.00 O ATOM 523 CB SER A 39 -6.447 2.133 2.270 1.00 0.00 C ATOM 524 OG SER A 39 -6.865 3.096 1.317 1.00 0.00 O ATOM 0 H SER A 39 -4.765 3.966 1.797 1.00 0.00 H new ATOM 0 HA SER A 39 -4.618 1.353 3.084 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.961 1.189 2.087 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.729 2.461 3.271 1.00 0.00 H new ATOM 0 HG SER A 39 -7.404 2.659 0.625 1.00 0.00 H new ATOM 530 N PHE A 40 -4.390 -0.192 1.139 1.00 0.00 N ATOM 531 CA PHE A 40 -4.043 -1.074 0.031 1.00 0.00 C ATOM 532 C PHE A 40 -4.487 -2.506 0.316 1.00 0.00 C ATOM 533 O PHE A 40 -4.834 -2.847 1.447 1.00 0.00 O ATOM 534 CB PHE A 40 -2.535 -1.038 -0.225 1.00 0.00 C ATOM 535 CG PHE A 40 -2.029 0.316 -0.636 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.217 0.777 -1.929 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.366 1.127 0.271 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.753 2.022 -2.310 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.901 2.373 -0.105 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.094 2.821 -1.397 1.00 0.00 C ATOM 0 H PHE A 40 -4.474 -0.661 2.041 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.564 -0.720 -0.859 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -2.013 -1.353 0.679 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.289 -1.761 -1.003 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.732 0.156 -2.647 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.211 0.782 1.283 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -1.906 2.370 -3.321 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.387 2.996 0.612 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.730 3.794 -1.693 1.00 0.00 H new ATOM 550 N CYS A 41 -4.473 -3.340 -0.718 1.00 0.00 N ATOM 551 CA CYS A 41 -4.875 -4.735 -0.581 1.00 0.00 C ATOM 552 C CYS A 41 -3.714 -5.589 -0.077 1.00 0.00 C ATOM 553 O CYS A 41 -2.642 -5.073 0.238 1.00 0.00 O ATOM 554 CB CYS A 41 -5.376 -5.277 -1.921 1.00 0.00 C ATOM 555 SG CYS A 41 -4.133 -5.235 -3.252 1.00 0.00 S ATOM 0 H CYS A 41 -4.188 -3.074 -1.660 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.683 -4.784 0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.710 -6.305 -1.783 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.246 -4.699 -2.232 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.686 -4.809 -4.349 1.00 0.00 H new ATOM 560 N SER A 42 -3.937 -6.897 -0.004 1.00 0.00 N ATOM 561 CA SER A 42 -2.912 -7.822 0.464 1.00 0.00 C ATOM 562 C SER A 42 -1.995 -8.242 -0.680 1.00 0.00 C ATOM 563 O SER A 42 -1.212 -9.183 -0.550 1.00 0.00 O ATOM 564 CB SER A 42 -3.559 -9.057 1.094 1.00 0.00 C ATOM 565 OG SER A 42 -4.411 -9.713 0.171 1.00 0.00 O ATOM 0 H SER A 42 -4.818 -7.340 -0.263 1.00 0.00 H new ATOM 0 HA SER A 42 -2.313 -7.310 1.217 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.784 -9.745 1.431 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.130 -8.763 1.975 1.00 0.00 H new ATOM 0 HG SER A 42 -4.811 -10.500 0.597 1.00 0.00 H new ATOM 571 N ARG A 43 -2.099 -7.538 -1.802 1.00 0.00 N ATOM 572 CA ARG A 43 -1.281 -7.837 -2.971 1.00 0.00 C ATOM 573 C ARG A 43 -0.435 -6.631 -3.366 1.00 0.00 C ATOM 574 O ARG A 43 0.617 -6.774 -3.992 1.00 0.00 O ATOM 575 CB ARG A 43 -2.166 -8.259 -4.145 1.00 0.00 C ATOM 576 CG ARG A 43 -2.639 -9.701 -4.065 1.00 0.00 C ATOM 577 CD ARG A 43 -3.536 -10.060 -5.238 1.00 0.00 C ATOM 578 NE ARG A 43 -4.841 -9.410 -5.149 1.00 0.00 N ATOM 579 CZ ARG A 43 -5.934 -9.871 -5.747 1.00 0.00 C ATOM 580 NH1 ARG A 43 -5.879 -10.978 -6.474 1.00 0.00 N ATOM 581 NH2 ARG A 43 -7.085 -9.223 -5.618 1.00 0.00 N ATOM 0 H ARG A 43 -2.742 -6.756 -1.926 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.613 -8.659 -2.714 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -3.035 -7.603 -4.188 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -1.614 -8.118 -5.074 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.777 -10.367 -4.048 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.180 -9.856 -3.131 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.049 -9.769 -6.169 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.671 -11.141 -5.273 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.917 -8.555 -4.598 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -4.996 -11.478 -6.575 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.720 -11.330 -6.932 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.131 -8.371 -5.060 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.924 -9.577 -6.077 1.00 0.00 H new ATOM 595 N CYS A 44 -0.900 -5.442 -2.998 1.00 0.00 N ATOM 596 CA CYS A 44 -0.188 -4.210 -3.314 1.00 0.00 C ATOM 597 C CYS A 44 0.760 -3.823 -2.181 1.00 0.00 C ATOM 598 O CYS A 44 1.865 -3.337 -2.422 1.00 0.00 O ATOM 599 CB CYS A 44 -1.180 -3.074 -3.573 1.00 0.00 C ATOM 600 SG CYS A 44 -2.049 -3.196 -5.170 1.00 0.00 S ATOM 0 H CYS A 44 -1.768 -5.306 -2.480 1.00 0.00 H new ATOM 0 HA CYS A 44 0.401 -4.382 -4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.917 -3.060 -2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.647 -2.124 -3.533 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.089 -3.965 -5.040 1.00 0.00 H new ATOM 605 N CYS A 45 0.318 -4.043 -0.948 1.00 0.00 N ATOM 606 CA CYS A 45 1.126 -3.718 0.222 1.00 0.00 C ATOM 607 C CYS A 45 1.945 -4.924 0.670 1.00 0.00 C ATOM 608 O CYS A 45 2.022 -5.227 1.860 1.00 0.00 O ATOM 609 CB CYS A 45 0.232 -3.239 1.368 1.00 0.00 C ATOM 610 SG CYS A 45 1.141 -2.617 2.802 1.00 0.00 S ATOM 0 H CYS A 45 -0.594 -4.445 -0.733 1.00 0.00 H new ATOM 0 HA CYS A 45 1.813 -2.917 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.424 -2.452 0.998 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.407 -4.063 1.686 1.00 0.00 H new ATOM 0 HG CYS A 45 2.030 -3.493 3.165 1.00 0.00 H new ATOM 616 N SER A 46 2.555 -5.609 -0.292 1.00 0.00 N ATOM 617 CA SER A 46 3.364 -6.785 0.002 1.00 0.00 C ATOM 618 C SER A 46 4.785 -6.613 -0.525 1.00 0.00 C ATOM 619 O SER A 46 5.339 -7.514 -1.156 1.00 0.00 O ATOM 620 CB SER A 46 2.728 -8.034 -0.612 1.00 0.00 C ATOM 621 OG SER A 46 3.057 -9.193 0.134 1.00 0.00 O ATOM 0 H SER A 46 2.504 -5.369 -1.282 1.00 0.00 H new ATOM 0 HA SER A 46 3.409 -6.903 1.085 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.645 -7.915 -0.646 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.069 -8.151 -1.641 1.00 0.00 H new ATOM 0 HG SER A 46 2.637 -9.977 -0.278 1.00 0.00 H new ATOM 627 N PHE A 47 5.370 -5.449 -0.262 1.00 0.00 N ATOM 628 CA PHE A 47 6.727 -5.157 -0.710 1.00 0.00 C ATOM 629 C PHE A 47 7.605 -4.725 0.461 1.00 0.00 C ATOM 630 O PHE A 47 7.304 -3.752 1.153 1.00 0.00 O ATOM 631 CB PHE A 47 6.708 -4.062 -1.779 1.00 0.00 C ATOM 632 CG PHE A 47 6.180 -4.529 -3.105 1.00 0.00 C ATOM 633 CD1 PHE A 47 4.816 -4.581 -3.342 1.00 0.00 C ATOM 634 CD2 PHE A 47 7.047 -4.915 -4.114 1.00 0.00 C ATOM 635 CE1 PHE A 47 4.325 -5.009 -4.561 1.00 0.00 C ATOM 636 CE2 PHE A 47 6.562 -5.343 -5.336 1.00 0.00 C ATOM 637 CZ PHE A 47 5.200 -5.392 -5.559 1.00 0.00 C ATOM 0 H PHE A 47 4.926 -4.693 0.259 1.00 0.00 H new ATOM 0 HA PHE A 47 7.146 -6.067 -1.139 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.097 -3.231 -1.426 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.720 -3.679 -1.914 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.128 -4.283 -2.565 1.00 0.00 H new ATOM 0 HD2 PHE A 47 8.113 -4.881 -3.944 1.00 0.00 H new ATOM 0 HE1 PHE A 47 3.259 -5.044 -4.733 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.248 -5.639 -6.116 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.820 -5.729 -6.512 1.00 0.00 H new ATOM 647 N LYS A 48 8.693 -5.457 0.678 1.00 0.00 N ATOM 648 CA LYS A 48 9.617 -5.151 1.764 1.00 0.00 C ATOM 649 C LYS A 48 10.656 -4.125 1.322 1.00 0.00 C ATOM 650 O LYS A 48 11.391 -4.347 0.360 1.00 0.00 O ATOM 651 CB LYS A 48 10.315 -6.427 2.240 1.00 0.00 C ATOM 652 CG LYS A 48 9.388 -7.400 2.947 1.00 0.00 C ATOM 653 CD LYS A 48 10.149 -8.592 3.503 1.00 0.00 C ATOM 654 CE LYS A 48 11.006 -8.200 4.696 1.00 0.00 C ATOM 655 NZ LYS A 48 11.666 -9.381 5.317 1.00 0.00 N ATOM 0 H LYS A 48 8.956 -6.266 0.116 1.00 0.00 H new ATOM 0 HA LYS A 48 9.043 -4.728 2.588 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.766 -6.926 1.382 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.127 -6.157 2.915 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.871 -6.887 3.758 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.624 -7.747 2.251 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.444 -9.369 3.800 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.781 -9.017 2.723 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.765 -7.485 4.378 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.386 -7.698 5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.241 -9.072 6.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.941 -10.052 5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 12.277 -9.846 4.616 1.00 0.00 H new ATOM 669 N VAL A 49 10.711 -3.003 2.032 1.00 0.00 N ATOM 670 CA VAL A 49 11.662 -1.944 1.714 1.00 0.00 C ATOM 671 C VAL A 49 12.280 -1.362 2.981 1.00 0.00 C ATOM 672 O VAL A 49 11.673 -1.358 4.052 1.00 0.00 O ATOM 673 CB VAL A 49 10.992 -0.810 0.915 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.420 -1.342 -0.390 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.910 -0.139 1.747 1.00 0.00 C ATOM 0 H VAL A 49 10.109 -2.804 2.831 1.00 0.00 H new ATOM 0 HA VAL A 49 12.446 -2.394 1.105 1.00 0.00 H new ATOM 0 HB VAL A 49 11.748 -0.063 0.674 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.951 -0.527 -0.941 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.222 -1.771 -0.991 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.677 -2.110 -0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.448 0.659 1.167 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.153 -0.874 2.020 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.353 0.279 2.651 1.00 0.00 H new ATOM 685 N PRO A 50 13.517 -0.858 2.858 1.00 0.00 N ATOM 686 CA PRO A 50 14.244 -0.263 3.983 1.00 0.00 C ATOM 687 C PRO A 50 13.641 1.066 4.425 1.00 0.00 C ATOM 688 O PRO A 50 13.501 1.992 3.627 1.00 0.00 O ATOM 689 CB PRO A 50 15.652 -0.051 3.422 1.00 0.00 C ATOM 690 CG PRO A 50 15.460 0.065 1.949 1.00 0.00 C ATOM 691 CD PRO A 50 14.300 -0.830 1.611 1.00 0.00 C ATOM 0 HA PRO A 50 14.214 -0.897 4.869 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.111 0.848 3.833 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.307 -0.886 3.671 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.254 1.096 1.662 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.358 -0.241 1.413 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.717 -0.435 0.779 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.632 -1.827 1.323 1.00 0.00 H new ATOM 699 N LYS A 51 13.286 1.153 5.703 1.00 0.00 N ATOM 700 CA LYS A 51 12.699 2.369 6.253 1.00 0.00 C ATOM 701 C LYS A 51 13.776 3.409 6.543 1.00 0.00 C ATOM 702 O LYS A 51 13.646 4.573 6.164 1.00 0.00 O ATOM 703 CB LYS A 51 11.923 2.051 7.533 1.00 0.00 C ATOM 704 CG LYS A 51 12.812 1.662 8.702 1.00 0.00 C ATOM 705 CD LYS A 51 12.015 0.996 9.811 1.00 0.00 C ATOM 706 CE LYS A 51 11.026 1.962 10.445 1.00 0.00 C ATOM 707 NZ LYS A 51 11.541 2.521 11.725 1.00 0.00 N ATOM 0 H LYS A 51 13.395 0.395 6.377 1.00 0.00 H new ATOM 0 HA LYS A 51 12.013 2.779 5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.328 2.921 7.813 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.225 1.239 7.332 1.00 0.00 H new ATOM 0 HG2 LYS A 51 13.593 0.985 8.357 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.310 2.549 9.093 1.00 0.00 H new ATOM 0 HD2 LYS A 51 11.479 0.136 9.409 1.00 0.00 H new ATOM 0 HD3 LYS A 51 12.696 0.619 10.574 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.817 2.776 9.751 1.00 0.00 H new ATOM 0 HE3 LYS A 51 10.082 1.448 10.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.838 3.175 12.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.716 1.746 12.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 12.429 3.033 11.548 1.00 0.00 H new ATOM 896 N THR A 65 13.312 -3.303 7.901 1.00 0.00 N ATOM 897 CA THR A 65 12.484 -3.686 6.765 1.00 0.00 C ATOM 898 C THR A 65 11.008 -3.433 7.051 1.00 0.00 C ATOM 899 O THR A 65 10.491 -3.827 8.097 1.00 0.00 O ATOM 900 CB THR A 65 12.677 -5.171 6.404 1.00 0.00 C ATOM 901 OG1 THR A 65 12.390 -5.994 7.541 1.00 0.00 O ATOM 902 CG2 THR A 65 14.099 -5.432 5.930 1.00 0.00 C ATOM 0 HA THR A 65 12.800 -3.071 5.922 1.00 0.00 H new ATOM 0 HB THR A 65 11.989 -5.417 5.595 1.00 0.00 H new ATOM 0 HG1 THR A 65 12.667 -5.530 8.359 1.00 0.00 H new ATOM 0 HG21 THR A 65 14.212 -6.487 5.681 1.00 0.00 H new ATOM 0 HG22 THR A 65 14.305 -4.827 5.047 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.800 -5.169 6.722 1.00 0.00 H new ATOM 910 N VAL A 66 10.333 -2.774 6.115 1.00 0.00 N ATOM 911 CA VAL A 66 8.915 -2.470 6.266 1.00 0.00 C ATOM 912 C VAL A 66 8.140 -2.821 5.001 1.00 0.00 C ATOM 913 O VAL A 66 8.713 -2.916 3.915 1.00 0.00 O ATOM 914 CB VAL A 66 8.692 -0.982 6.595 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.201 -0.662 7.992 1.00 0.00 C ATOM 916 CG2 VAL A 66 9.370 -0.099 5.557 1.00 0.00 C ATOM 0 H VAL A 66 10.745 -2.440 5.244 1.00 0.00 H new ATOM 0 HA VAL A 66 8.548 -3.077 7.094 1.00 0.00 H new ATOM 0 HB VAL A 66 7.621 -0.779 6.568 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.035 0.394 8.207 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.666 -1.269 8.722 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.267 -0.881 8.050 1.00 0.00 H new ATOM 0 HG21 VAL A 66 9.202 0.949 5.805 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.441 -0.303 5.549 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.953 -0.310 4.572 1.00 0.00 H new ATOM 926 N PHE A 67 6.833 -3.011 5.147 1.00 0.00 N ATOM 927 CA PHE A 67 5.978 -3.352 4.016 1.00 0.00 C ATOM 928 C PHE A 67 5.265 -2.114 3.481 1.00 0.00 C ATOM 929 O PHE A 67 4.564 -1.420 4.219 1.00 0.00 O ATOM 930 CB PHE A 67 4.951 -4.409 4.427 1.00 0.00 C ATOM 931 CG PHE A 67 5.548 -5.768 4.656 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.972 -6.542 3.587 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.687 -6.271 5.939 1.00 0.00 C ATOM 934 CE1 PHE A 67 6.521 -7.793 3.795 1.00 0.00 C ATOM 935 CE2 PHE A 67 6.236 -7.522 6.153 1.00 0.00 C ATOM 936 CZ PHE A 67 6.654 -8.283 5.080 1.00 0.00 C ATOM 0 H PHE A 67 6.342 -2.935 6.038 1.00 0.00 H new ATOM 0 HA PHE A 67 6.608 -3.757 3.224 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.451 -4.083 5.339 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.187 -4.482 3.653 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.872 -6.163 2.581 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.363 -5.679 6.782 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.846 -8.387 2.954 1.00 0.00 H new ATOM 0 HE2 PHE A 67 6.338 -7.903 7.158 1.00 0.00 H new ATOM 0 HZ PHE A 67 7.084 -9.260 5.245 1.00 0.00 H new ATOM 946 N VAL A 68 5.448 -1.843 2.193 1.00 0.00 N ATOM 947 CA VAL A 68 4.822 -0.689 1.558 1.00 0.00 C ATOM 948 C VAL A 68 3.989 -1.111 0.353 1.00 0.00 C ATOM 949 O VAL A 68 3.922 -2.292 0.013 1.00 0.00 O ATOM 950 CB VAL A 68 5.873 0.342 1.106 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.574 0.953 2.310 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.879 -0.302 0.163 1.00 0.00 C ATOM 0 H VAL A 68 6.025 -2.407 1.568 1.00 0.00 H new ATOM 0 HA VAL A 68 4.172 -0.231 2.304 1.00 0.00 H new ATOM 0 HB VAL A 68 5.364 1.142 0.568 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.313 1.679 1.971 1.00 0.00 H new ATOM 0 HG12 VAL A 68 5.840 1.451 2.944 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.072 0.167 2.879 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.614 0.441 -0.147 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.384 -1.122 0.674 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.360 -0.687 -0.715 1.00 0.00 H new ATOM 962 N CYS A 69 3.354 -0.136 -0.290 1.00 0.00 N ATOM 963 CA CYS A 69 2.524 -0.404 -1.458 1.00 0.00 C ATOM 964 C CYS A 69 3.333 -0.264 -2.745 1.00 0.00 C ATOM 965 O CYS A 69 4.293 0.504 -2.805 1.00 0.00 O ATOM 966 CB CYS A 69 1.327 0.548 -1.489 1.00 0.00 C ATOM 967 SG CYS A 69 1.764 2.280 -1.845 1.00 0.00 S ATOM 0 H CYS A 69 3.399 0.847 -0.021 1.00 0.00 H new ATOM 0 HA CYS A 69 2.162 -1.430 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.620 0.201 -2.242 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.816 0.504 -0.527 1.00 0.00 H new ATOM 0 HG CYS A 69 0.720 3.035 -1.671 1.00 0.00 H new ATOM 972 N ALA A 70 2.937 -1.010 -3.770 1.00 0.00 N ATOM 973 CA ALA A 70 3.624 -0.968 -5.056 1.00 0.00 C ATOM 974 C ALA A 70 3.933 0.468 -5.465 1.00 0.00 C ATOM 975 O ALA A 70 5.060 0.786 -5.847 1.00 0.00 O ATOM 976 CB ALA A 70 2.786 -1.654 -6.124 1.00 0.00 C ATOM 0 H ALA A 70 2.144 -1.651 -3.736 1.00 0.00 H new ATOM 0 HA ALA A 70 4.569 -1.501 -4.954 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.311 -1.615 -7.079 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.619 -2.694 -5.843 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.827 -1.145 -6.216 1.00 0.00 H new ATOM 982 N SER A 71 2.927 1.333 -5.383 1.00 0.00 N ATOM 983 CA SER A 71 3.091 2.734 -5.749 1.00 0.00 C ATOM 984 C SER A 71 4.334 3.326 -5.092 1.00 0.00 C ATOM 985 O SER A 71 5.088 4.070 -5.719 1.00 0.00 O ATOM 986 CB SER A 71 1.854 3.538 -5.343 1.00 0.00 C ATOM 987 OG SER A 71 0.883 3.535 -6.375 1.00 0.00 O ATOM 0 H SER A 71 1.989 1.087 -5.066 1.00 0.00 H new ATOM 0 HA SER A 71 3.212 2.789 -6.831 1.00 0.00 H new ATOM 0 HB2 SER A 71 1.425 3.117 -4.434 1.00 0.00 H new ATOM 0 HB3 SER A 71 2.142 4.564 -5.113 1.00 0.00 H new ATOM 0 HG SER A 71 0.102 4.054 -6.091 1.00 0.00 H new ATOM 993 N CYS A 72 4.541 2.989 -3.823 1.00 0.00 N ATOM 994 CA CYS A 72 5.691 3.486 -3.078 1.00 0.00 C ATOM 995 C CYS A 72 6.936 2.658 -3.383 1.00 0.00 C ATOM 996 O CYS A 72 7.909 3.163 -3.942 1.00 0.00 O ATOM 997 CB CYS A 72 5.403 3.458 -1.575 1.00 0.00 C ATOM 998 SG CYS A 72 4.216 4.724 -1.023 1.00 0.00 S ATOM 0 H CYS A 72 3.927 2.374 -3.289 1.00 0.00 H new ATOM 0 HA CYS A 72 5.875 4.515 -3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.019 2.474 -1.308 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.339 3.592 -1.034 1.00 0.00 H new ATOM 0 HG CYS A 72 3.006 4.265 -1.141 1.00 0.00 H new ATOM 1003 N ASN A 73 6.897 1.382 -3.012 1.00 0.00 N ATOM 1004 CA ASN A 73 8.022 0.483 -3.246 1.00 0.00 C ATOM 1005 C ASN A 73 8.685 0.779 -4.588 1.00 0.00 C ATOM 1006 O ASN A 73 9.909 0.733 -4.710 1.00 0.00 O ATOM 1007 CB ASN A 73 7.555 -0.973 -3.206 1.00 0.00 C ATOM 1008 CG ASN A 73 8.673 -1.948 -3.519 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.375 -2.415 -2.622 1.00 0.00 O ATOM 1010 ND2 ASN A 73 8.845 -2.260 -4.799 1.00 0.00 N ATOM 0 H ASN A 73 6.099 0.947 -2.548 1.00 0.00 H new ATOM 0 HA ASN A 73 8.755 0.645 -2.455 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.149 -1.194 -2.219 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.745 -1.112 -3.922 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.582 -2.910 -5.071 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.240 -1.849 -5.510 1.00 0.00 H new ATOM 1017 N GLN A 74 7.868 1.084 -5.591 1.00 0.00 N ATOM 1018 CA GLN A 74 8.375 1.387 -6.924 1.00 0.00 C ATOM 1019 C GLN A 74 9.138 2.708 -6.928 1.00 0.00 C ATOM 1020 O GLN A 74 10.208 2.819 -7.528 1.00 0.00 O ATOM 1021 CB GLN A 74 7.225 1.445 -7.930 1.00 0.00 C ATOM 1022 CG GLN A 74 6.736 0.077 -8.376 1.00 0.00 C ATOM 1023 CD GLN A 74 7.548 -0.486 -9.526 1.00 0.00 C ATOM 1024 OE1 GLN A 74 7.159 -0.373 -10.689 1.00 0.00 O ATOM 1025 NE2 GLN A 74 8.683 -1.098 -9.207 1.00 0.00 N ATOM 0 H GLN A 74 6.853 1.128 -5.506 1.00 0.00 H new ATOM 0 HA GLN A 74 9.061 0.591 -7.214 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.393 1.992 -7.487 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.547 2.009 -8.805 1.00 0.00 H new ATOM 0 HG2 GLN A 74 6.780 -0.613 -7.533 1.00 0.00 H new ATOM 0 HG3 GLN A 74 5.690 0.149 -8.675 1.00 0.00 H new ATOM 0 HE21 GLN A 74 8.967 -1.169 -8.230 1.00 0.00 H new ATOM 0 HE22 GLN A 74 9.270 -1.497 -9.939 1.00 0.00 H new ATOM 1034 N THR A 75 8.580 3.710 -6.256 1.00 0.00 N ATOM 1035 CA THR A 75 9.206 5.024 -6.183 1.00 0.00 C ATOM 1036 C THR A 75 10.476 4.983 -5.342 1.00 0.00 C ATOM 1037 O THR A 75 11.472 5.630 -5.670 1.00 0.00 O ATOM 1038 CB THR A 75 8.245 6.072 -5.590 1.00 0.00 C ATOM 1039 OG1 THR A 75 7.083 6.196 -6.417 1.00 0.00 O ATOM 1040 CG2 THR A 75 8.930 7.424 -5.463 1.00 0.00 C ATOM 0 H THR A 75 7.695 3.636 -5.754 1.00 0.00 H new ATOM 0 HA THR A 75 9.459 5.310 -7.204 1.00 0.00 H new ATOM 0 HB THR A 75 7.948 5.738 -4.596 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.438 5.496 -6.182 1.00 0.00 H new ATOM 0 HG21 THR A 75 8.232 8.148 -5.042 1.00 0.00 H new ATOM 0 HG22 THR A 75 9.797 7.333 -4.808 1.00 0.00 H new ATOM 0 HG23 THR A 75 9.253 7.762 -6.448 1.00 0.00 H new ATOM 1048 N LEU A 76 10.437 4.217 -4.258 1.00 0.00 N ATOM 1049 CA LEU A 76 11.587 4.090 -3.369 1.00 0.00 C ATOM 1050 C LEU A 76 12.768 3.452 -4.094 1.00 0.00 C ATOM 1051 O LEU A 76 13.854 4.027 -4.158 1.00 0.00 O ATOM 1052 CB LEU A 76 11.218 3.256 -2.141 1.00 0.00 C ATOM 1053 CG LEU A 76 10.110 3.823 -1.253 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.700 2.809 -0.197 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.561 5.122 -0.601 1.00 0.00 C ATOM 0 H LEU A 76 9.622 3.674 -3.973 1.00 0.00 H new ATOM 0 HA LEU A 76 11.878 5.090 -3.048 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.915 2.265 -2.478 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.113 3.126 -1.533 1.00 0.00 H new ATOM 0 HG LEU A 76 9.243 4.036 -1.879 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.911 3.231 0.425 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.335 1.905 -0.683 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.561 2.564 0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.760 5.511 0.027 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.443 4.935 0.011 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.803 5.852 -1.373 1.00 0.00 H new