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 33 CYS SG : rot -165:sc= 0.169 USER MOD Set 1.2: A 35 ASN : amide:sc= 0.485 K(o=-9,f=-10) USER MOD Set 1.3: A 36 CYS SG : rot 152:sc= -3.52! USER MOD Set 1.4: A 38 ASN :FLIP amide:sc= -4.9! C(o=-10!,f=-9!) USER MOD Set 1.5: A 69 CYS SG : rot -163:sc= -1.45! USER MOD Set 1.6: A 72 CYS SG : rot 87:sc= 0.259 USER MOD Set 2.1: A 16 ASN :FLIP amide:sc= -0.181 F(o=-2.2,f=0.026) USER MOD Set 2.2: A 23 THR OG1 : rot -66:sc= 0.207 USER MOD Set 3.1: A 17 CYS SG : rot 160:sc= -0.554 USER MOD Set 3.2: A 20 CYS SG : rot -42:sc= 1.03 USER MOD Set 3.3: A 41 CYS SG : rot -132:sc= 1.24 USER MOD Set 3.4: A 44 CYS SG : rot 84:sc= 0.123 USER MOD Single : A 18 THR OG1 : rot 80:sc= 1.06 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 24:sc= 0.21 USER MOD Single : A 34 SER OG : rot -39:sc= 0 USER MOD Single : A 39 SER OG : rot 170:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 CYS SG : rot -63:sc= -0.294 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 36:sc= 0.226 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 73 ASN : amide:sc= -2.4 K(o=-2.4,f=-3.9!) USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 75 THR OG1 : rot 81:sc= 0.535 USER MOD ----------------------------------------------------------------- ATOM 194 N ASN A 16 -11.744 1.375 -1.101 1.00 0.00 N ATOM 195 CA ASN A 16 -11.070 0.456 -2.012 1.00 0.00 C ATOM 196 C ASN A 16 -9.568 0.721 -2.039 1.00 0.00 C ATOM 197 O ASN A 16 -9.112 1.812 -1.695 1.00 0.00 O ATOM 198 CB ASN A 16 -11.648 0.588 -3.422 1.00 0.00 C ATOM 199 CG ASN A 16 -13.133 0.896 -3.412 1.00 0.00 C ATOM 200 OD1 ASN A 16 -13.883 0.168 -2.593 1.00 0.00 O flip ATOM 201 ND2 ASN A 16 -13.600 1.779 -4.132 1.00 0.00 N flip ATOM 0 HA ASN A 16 -11.235 -0.560 -1.652 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -11.120 1.378 -3.956 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -11.476 -0.338 -3.971 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -12.986 2.314 -4.746 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -14.601 1.975 -4.114 1.00 0.00 H new ATOM 208 N CYS A 17 -8.803 -0.285 -2.450 1.00 0.00 N ATOM 209 CA CYS A 17 -7.352 -0.162 -2.523 1.00 0.00 C ATOM 210 C CYS A 17 -6.950 1.073 -3.325 1.00 0.00 C ATOM 211 O CYS A 17 -7.653 1.484 -4.248 1.00 0.00 O ATOM 212 CB CYS A 17 -6.745 -1.415 -3.157 1.00 0.00 C ATOM 213 SG CYS A 17 -4.927 -1.386 -3.268 1.00 0.00 S ATOM 0 H CYS A 17 -9.164 -1.195 -2.738 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.970 -0.054 -1.508 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.049 -2.286 -2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.158 -1.539 -4.158 1.00 0.00 H new ATOM 0 HG CYS A 17 -4.481 -2.600 -3.397 1.00 0.00 H new ATOM 218 N THR A 18 -5.813 1.661 -2.964 1.00 0.00 N ATOM 219 CA THR A 18 -5.317 2.848 -3.648 1.00 0.00 C ATOM 220 C THR A 18 -4.288 2.482 -4.711 1.00 0.00 C ATOM 221 O THR A 18 -3.473 3.311 -5.113 1.00 0.00 O ATOM 222 CB THR A 18 -4.684 3.844 -2.658 1.00 0.00 C ATOM 223 OG1 THR A 18 -5.418 3.845 -1.428 1.00 0.00 O ATOM 224 CG2 THR A 18 -4.661 5.248 -3.242 1.00 0.00 C ATOM 0 H THR A 18 -5.219 1.334 -2.202 1.00 0.00 H new ATOM 0 HA THR A 18 -6.176 3.318 -4.126 1.00 0.00 H new ATOM 0 HB THR A 18 -3.657 3.531 -2.468 1.00 0.00 H new ATOM 0 HG1 THR A 18 -5.153 3.071 -0.888 1.00 0.00 H new ATOM 0 HG21 THR A 18 -4.210 5.933 -2.524 1.00 0.00 H new ATOM 0 HG22 THR A 18 -4.077 5.250 -4.162 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.680 5.569 -3.458 1.00 0.00 H new ATOM 232 N GLY A 19 -4.330 1.232 -5.162 1.00 0.00 N ATOM 233 CA GLY A 19 -3.395 0.777 -6.175 1.00 0.00 C ATOM 234 C GLY A 19 -4.082 0.048 -7.313 1.00 0.00 C ATOM 235 O GLY A 19 -3.923 0.411 -8.479 1.00 0.00 O ATOM 0 H GLY A 19 -4.994 0.526 -4.844 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.850 1.633 -6.573 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.660 0.116 -5.716 1.00 0.00 H new ATOM 239 N CYS A 20 -4.846 -0.985 -6.975 1.00 0.00 N ATOM 240 CA CYS A 20 -5.558 -1.770 -7.976 1.00 0.00 C ATOM 241 C CYS A 20 -7.049 -1.445 -7.962 1.00 0.00 C ATOM 242 O CYS A 20 -7.819 -1.981 -8.759 1.00 0.00 O ATOM 243 CB CYS A 20 -5.349 -3.265 -7.726 1.00 0.00 C ATOM 244 SG CYS A 20 -5.787 -3.806 -6.043 1.00 0.00 S ATOM 0 H CYS A 20 -4.988 -1.298 -6.015 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.156 -1.513 -8.956 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.944 -3.829 -8.444 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.304 -3.511 -7.915 1.00 0.00 H new ATOM 0 HG CYS A 20 -5.363 -2.930 -5.181 1.00 0.00 H new ATOM 249 N SER A 21 -7.449 -0.563 -7.052 1.00 0.00 N ATOM 250 CA SER A 21 -8.847 -0.168 -6.932 1.00 0.00 C ATOM 251 C SER A 21 -9.741 -1.389 -6.735 1.00 0.00 C ATOM 252 O SER A 21 -10.773 -1.528 -7.390 1.00 0.00 O ATOM 253 CB SER A 21 -9.289 0.607 -8.175 1.00 0.00 C ATOM 254 OG SER A 21 -8.663 1.876 -8.234 1.00 0.00 O ATOM 0 H SER A 21 -6.824 -0.108 -6.387 1.00 0.00 H new ATOM 0 HA SER A 21 -8.943 0.476 -6.058 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.044 0.035 -9.070 1.00 0.00 H new ATOM 0 HB3 SER A 21 -10.372 0.732 -8.163 1.00 0.00 H new ATOM 0 HG SER A 21 -8.961 2.351 -9.038 1.00 0.00 H new ATOM 260 N ALA A 22 -9.336 -2.270 -5.826 1.00 0.00 N ATOM 261 CA ALA A 22 -10.100 -3.478 -5.541 1.00 0.00 C ATOM 262 C ALA A 22 -10.736 -3.411 -4.156 1.00 0.00 C ATOM 263 O ALA A 22 -10.053 -3.544 -3.140 1.00 0.00 O ATOM 264 CB ALA A 22 -9.208 -4.706 -5.655 1.00 0.00 C ATOM 0 H ALA A 22 -8.484 -2.170 -5.275 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.900 -3.554 -6.277 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.792 -5.601 -5.440 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.805 -4.770 -6.666 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.388 -4.627 -4.942 1.00 0.00 H new ATOM 270 N THR A 23 -12.049 -3.203 -4.123 1.00 0.00 N ATOM 271 CA THR A 23 -12.777 -3.116 -2.863 1.00 0.00 C ATOM 272 C THR A 23 -12.359 -4.228 -1.909 1.00 0.00 C ATOM 273 O THR A 23 -12.001 -5.325 -2.337 1.00 0.00 O ATOM 274 CB THR A 23 -14.299 -3.191 -3.088 1.00 0.00 C ATOM 275 OG1 THR A 23 -14.677 -2.338 -4.174 1.00 0.00 O ATOM 276 CG2 THR A 23 -15.052 -2.784 -1.830 1.00 0.00 C ATOM 0 H THR A 23 -12.630 -3.092 -4.954 1.00 0.00 H new ATOM 0 HA THR A 23 -12.530 -2.151 -2.421 1.00 0.00 H new ATOM 0 HB THR A 23 -14.558 -4.222 -3.330 1.00 0.00 H new ATOM 0 HG1 THR A 23 -14.519 -1.403 -3.926 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.125 -2.845 -2.013 1.00 0.00 H new ATOM 0 HG22 THR A 23 -14.784 -3.454 -1.013 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.787 -1.761 -1.562 1.00 0.00 H new ATOM 394 N ARG A 30 -8.146 -4.458 4.801 1.00 0.00 N ATOM 395 CA ARG A 30 -7.533 -3.197 4.401 1.00 0.00 C ATOM 396 C ARG A 30 -6.199 -2.991 5.112 1.00 0.00 C ATOM 397 O ARG A 30 -6.158 -2.742 6.317 1.00 0.00 O ATOM 398 CB ARG A 30 -8.472 -2.029 4.709 1.00 0.00 C ATOM 399 CG ARG A 30 -8.290 -0.840 3.780 1.00 0.00 C ATOM 400 CD ARG A 30 -9.600 -0.102 3.556 1.00 0.00 C ATOM 401 NE ARG A 30 -9.807 0.959 4.539 1.00 0.00 N ATOM 402 CZ ARG A 30 -10.979 1.215 5.108 1.00 0.00 C ATOM 403 NH1 ARG A 30 -12.044 0.490 4.795 1.00 0.00 N ATOM 404 NH2 ARG A 30 -11.087 2.197 5.994 1.00 0.00 N ATOM 0 HA ARG A 30 -7.351 -3.235 3.327 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.503 -2.376 4.644 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.309 -1.704 5.737 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.554 -0.156 4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.895 -1.182 2.823 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.608 0.326 2.554 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.428 -0.809 3.607 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.007 1.535 4.803 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.964 -0.267 4.116 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -12.943 0.689 5.234 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.269 2.756 6.238 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.988 2.393 6.431 1.00 0.00 H new ATOM 418 N ARG A 31 -5.110 -3.098 4.358 1.00 0.00 N ATOM 419 CA ARG A 31 -3.774 -2.926 4.917 1.00 0.00 C ATOM 420 C ARG A 31 -3.364 -1.456 4.902 1.00 0.00 C ATOM 421 O ARG A 31 -3.975 -0.638 4.215 1.00 0.00 O ATOM 422 CB ARG A 31 -2.759 -3.758 4.131 1.00 0.00 C ATOM 423 CG ARG A 31 -2.580 -5.168 4.669 1.00 0.00 C ATOM 424 CD ARG A 31 -1.967 -6.089 3.625 1.00 0.00 C ATOM 425 NE ARG A 31 -1.414 -7.302 4.223 1.00 0.00 N ATOM 426 CZ ARG A 31 -2.159 -8.270 4.743 1.00 0.00 C ATOM 427 NH1 ARG A 31 -3.481 -8.169 4.739 1.00 0.00 N ATOM 428 NH2 ARG A 31 -1.582 -9.343 5.269 1.00 0.00 N ATOM 0 H ARG A 31 -5.126 -3.303 3.359 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.792 -3.270 5.951 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.076 -3.813 3.090 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.796 -3.248 4.145 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.943 -5.143 5.553 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.546 -5.564 4.983 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.725 -6.360 2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.180 -5.557 3.090 1.00 0.00 H new ATOM 0 HE ARG A 31 -0.400 -7.411 4.242 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.928 -7.346 4.336 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.051 -8.914 5.139 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.565 -9.425 5.274 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.155 -10.086 5.668 1.00 0.00 H new ATOM 442 N SER A 32 -2.325 -1.130 5.664 1.00 0.00 N ATOM 443 CA SER A 32 -1.836 0.242 5.742 1.00 0.00 C ATOM 444 C SER A 32 -0.356 0.312 5.380 1.00 0.00 C ATOM 445 O SER A 32 0.473 -0.386 5.966 1.00 0.00 O ATOM 446 CB SER A 32 -2.056 0.805 7.148 1.00 0.00 C ATOM 447 OG SER A 32 -1.424 -0.003 8.126 1.00 0.00 O ATOM 0 H SER A 32 -1.806 -1.796 6.236 1.00 0.00 H new ATOM 0 HA SER A 32 -2.396 0.843 5.026 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.664 1.820 7.202 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.124 0.865 7.356 1.00 0.00 H new ATOM 0 HG SER A 32 -0.691 -0.504 7.712 1.00 0.00 H new ATOM 453 N CYS A 33 -0.030 1.159 4.410 1.00 0.00 N ATOM 454 CA CYS A 33 1.349 1.322 3.967 1.00 0.00 C ATOM 455 C CYS A 33 2.225 1.851 5.099 1.00 0.00 C ATOM 456 O CYS A 33 1.722 2.343 6.109 1.00 0.00 O ATOM 457 CB CYS A 33 1.414 2.274 2.771 1.00 0.00 C ATOM 458 SG CYS A 33 3.048 2.351 1.970 1.00 0.00 S ATOM 0 H CYS A 33 -0.703 1.744 3.915 1.00 0.00 H new ATOM 0 HA CYS A 33 1.725 0.344 3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.674 1.964 2.033 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.136 3.275 3.101 1.00 0.00 H new ATOM 0 HG CYS A 33 3.102 3.392 1.194 1.00 0.00 H new ATOM 463 N SER A 34 3.538 1.746 4.923 1.00 0.00 N ATOM 464 CA SER A 34 4.485 2.210 5.930 1.00 0.00 C ATOM 465 C SER A 34 5.080 3.559 5.536 1.00 0.00 C ATOM 466 O SER A 34 5.428 4.370 6.393 1.00 0.00 O ATOM 467 CB SER A 34 5.602 1.183 6.122 1.00 0.00 C ATOM 468 OG SER A 34 6.103 1.216 7.447 1.00 0.00 O ATOM 0 H SER A 34 3.971 1.343 4.092 1.00 0.00 H new ATOM 0 HA SER A 34 3.947 2.331 6.870 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.225 0.185 5.897 1.00 0.00 H new ATOM 0 HB3 SER A 34 6.410 1.385 5.419 1.00 0.00 H new ATOM 0 HG SER A 34 6.143 2.144 7.759 1.00 0.00 H new ATOM 474 N ASN A 35 5.192 3.791 4.233 1.00 0.00 N ATOM 475 CA ASN A 35 5.746 5.040 3.724 1.00 0.00 C ATOM 476 C ASN A 35 4.655 6.097 3.573 1.00 0.00 C ATOM 477 O ASN A 35 4.556 7.022 4.380 1.00 0.00 O ATOM 478 CB ASN A 35 6.434 4.807 2.377 1.00 0.00 C ATOM 479 CG ASN A 35 6.911 6.097 1.740 1.00 0.00 C ATOM 480 OD1 ASN A 35 7.489 6.956 2.407 1.00 0.00 O ATOM 481 ND2 ASN A 35 6.670 6.240 0.442 1.00 0.00 N ATOM 0 H ASN A 35 4.907 3.131 3.510 1.00 0.00 H new ATOM 0 HA ASN A 35 6.482 5.401 4.443 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.283 4.139 2.517 1.00 0.00 H new ATOM 0 HB3 ASN A 35 5.742 4.305 1.701 1.00 0.00 H new ATOM 0 HD21 ASN A 35 6.967 7.088 -0.042 1.00 0.00 H new ATOM 0 HD22 ASN A 35 6.188 5.502 -0.071 1.00 0.00 H new ATOM 488 N CYS A 36 3.839 5.952 2.535 1.00 0.00 N ATOM 489 CA CYS A 36 2.755 6.893 2.277 1.00 0.00 C ATOM 490 C CYS A 36 1.697 6.817 3.374 1.00 0.00 C ATOM 491 O CYS A 36 1.065 7.817 3.712 1.00 0.00 O ATOM 492 CB CYS A 36 2.116 6.607 0.917 1.00 0.00 C ATOM 493 SG CYS A 36 1.075 5.113 0.883 1.00 0.00 S ATOM 0 H CYS A 36 3.907 5.192 1.858 1.00 0.00 H new ATOM 0 HA CYS A 36 3.175 7.899 2.269 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.511 7.465 0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 36 2.905 6.504 0.172 1.00 0.00 H new ATOM 0 HG CYS A 36 0.149 5.250 -0.019 1.00 0.00 H new ATOM 498 N GLY A 37 1.509 5.622 3.927 1.00 0.00 N ATOM 499 CA GLY A 37 0.527 5.437 4.979 1.00 0.00 C ATOM 500 C GLY A 37 -0.893 5.414 4.450 1.00 0.00 C ATOM 501 O GLY A 37 -1.807 5.940 5.083 1.00 0.00 O ATOM 0 H GLY A 37 2.020 4.779 3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 37 0.731 4.503 5.502 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.626 6.240 5.709 1.00 0.00 H new ATOM 505 N ASN A 38 -1.078 4.802 3.284 1.00 0.00 N ATOM 506 CA ASN A 38 -2.397 4.715 2.668 1.00 0.00 C ATOM 507 C ASN A 38 -2.951 3.297 2.768 1.00 0.00 C ATOM 508 O ASN A 38 -2.261 2.380 3.212 1.00 0.00 O ATOM 509 CB ASN A 38 -2.328 5.146 1.202 1.00 0.00 C ATOM 510 CG ASN A 38 -1.575 6.449 1.017 1.00 0.00 C ATOM 511 OD1 ASN A 38 -1.112 6.696 -0.203 1.00 0.00 O flip ATOM 512 ND2 ASN A 38 -1.413 7.224 1.959 1.00 0.00 N flip ATOM 0 H ASN A 38 -0.332 4.360 2.748 1.00 0.00 H new ATOM 0 HA ASN A 38 -3.067 5.387 3.205 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -1.843 4.363 0.619 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -3.339 5.255 0.810 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -1.786 6.993 2.880 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -0.905 8.098 1.819 1.00 0.00 H new ATOM 519 N SER A 39 -4.202 3.125 2.351 1.00 0.00 N ATOM 520 CA SER A 39 -4.850 1.820 2.396 1.00 0.00 C ATOM 521 C SER A 39 -4.573 1.031 1.120 1.00 0.00 C ATOM 522 O SER A 39 -4.616 1.577 0.017 1.00 0.00 O ATOM 523 CB SER A 39 -6.359 1.982 2.591 1.00 0.00 C ATOM 524 OG SER A 39 -6.650 2.569 3.848 1.00 0.00 O ATOM 0 H SER A 39 -4.786 3.873 1.978 1.00 0.00 H new ATOM 0 HA SER A 39 -4.439 1.267 3.241 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.768 2.602 1.793 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.845 1.009 2.519 1.00 0.00 H new ATOM 0 HG SER A 39 -7.599 2.810 3.885 1.00 0.00 H new ATOM 530 N PHE A 40 -4.288 -0.257 1.278 1.00 0.00 N ATOM 531 CA PHE A 40 -4.003 -1.122 0.139 1.00 0.00 C ATOM 532 C PHE A 40 -4.417 -2.561 0.432 1.00 0.00 C ATOM 533 O PHE A 40 -4.692 -2.920 1.578 1.00 0.00 O ATOM 534 CB PHE A 40 -2.513 -1.069 -0.208 1.00 0.00 C ATOM 535 CG PHE A 40 -2.053 0.285 -0.668 1.00 0.00 C ATOM 536 CD1 PHE A 40 -2.330 0.726 -1.952 1.00 0.00 C ATOM 537 CD2 PHE A 40 -1.343 1.116 0.183 1.00 0.00 C ATOM 538 CE1 PHE A 40 -1.908 1.971 -2.379 1.00 0.00 C ATOM 539 CE2 PHE A 40 -0.919 2.362 -0.238 1.00 0.00 C ATOM 540 CZ PHE A 40 -1.201 2.790 -1.520 1.00 0.00 C ATOM 0 H PHE A 40 -4.248 -0.725 2.183 1.00 0.00 H new ATOM 0 HA PHE A 40 -4.581 -0.762 -0.712 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -1.934 -1.363 0.667 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -2.304 -1.800 -0.989 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -2.882 0.089 -2.627 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -1.118 0.786 1.187 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -2.131 2.303 -3.382 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -0.367 3.001 0.436 1.00 0.00 H new ATOM 0 HZ PHE A 40 -0.870 3.763 -1.851 1.00 0.00 H new ATOM 550 N CYS A 41 -4.459 -3.383 -0.612 1.00 0.00 N ATOM 551 CA CYS A 41 -4.841 -4.783 -0.469 1.00 0.00 C ATOM 552 C CYS A 41 -3.653 -5.626 -0.015 1.00 0.00 C ATOM 553 O CYS A 41 -2.568 -5.104 0.238 1.00 0.00 O ATOM 554 CB CYS A 41 -5.387 -5.322 -1.792 1.00 0.00 C ATOM 555 SG CYS A 41 -4.191 -5.275 -3.165 1.00 0.00 S ATOM 0 H CYS A 41 -4.233 -3.103 -1.567 1.00 0.00 H new ATOM 0 HA CYS A 41 -5.621 -4.846 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.715 -6.351 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.268 -4.744 -2.072 1.00 0.00 H new ATOM 0 HG CYS A 41 -4.753 -4.748 -4.212 1.00 0.00 H new ATOM 560 N SER A 42 -3.867 -6.934 0.085 1.00 0.00 N ATOM 561 CA SER A 42 -2.816 -7.851 0.512 1.00 0.00 C ATOM 562 C SER A 42 -1.918 -8.231 -0.661 1.00 0.00 C ATOM 563 O SER A 42 -1.084 -9.130 -0.553 1.00 0.00 O ATOM 564 CB SER A 42 -3.428 -9.110 1.130 1.00 0.00 C ATOM 565 OG SER A 42 -4.062 -9.905 0.143 1.00 0.00 O ATOM 0 H SER A 42 -4.759 -7.383 -0.124 1.00 0.00 H new ATOM 0 HA SER A 42 -2.209 -7.345 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.650 -9.691 1.625 1.00 0.00 H new ATOM 0 HB3 SER A 42 -4.152 -8.829 1.895 1.00 0.00 H new ATOM 0 HG SER A 42 -4.444 -10.704 0.562 1.00 0.00 H new ATOM 571 N ARG A 43 -2.095 -7.539 -1.782 1.00 0.00 N ATOM 572 CA ARG A 43 -1.302 -7.804 -2.977 1.00 0.00 C ATOM 573 C ARG A 43 -0.423 -6.606 -3.322 1.00 0.00 C ATOM 574 O ARG A 43 0.662 -6.760 -3.884 1.00 0.00 O ATOM 575 CB ARG A 43 -2.216 -8.137 -4.158 1.00 0.00 C ATOM 576 CG ARG A 43 -1.465 -8.584 -5.402 1.00 0.00 C ATOM 577 CD ARG A 43 -2.331 -9.466 -6.288 1.00 0.00 C ATOM 578 NE ARG A 43 -1.743 -9.658 -7.610 1.00 0.00 N ATOM 579 CZ ARG A 43 -2.037 -10.682 -8.404 1.00 0.00 C ATOM 580 NH1 ARG A 43 -2.908 -11.601 -8.010 1.00 0.00 N ATOM 581 NH2 ARG A 43 -1.460 -10.788 -9.594 1.00 0.00 N ATOM 0 H ARG A 43 -2.780 -6.791 -1.888 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.658 -8.659 -2.773 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -2.909 -8.924 -3.860 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.815 -7.260 -4.401 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.138 -7.710 -5.965 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -0.567 -9.129 -5.110 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.471 -10.435 -5.809 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.319 -9.017 -6.392 1.00 0.00 H new ATOM 0 HE ARG A 43 -1.069 -8.968 -7.943 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -3.354 -11.523 -7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.132 -12.386 -8.621 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.790 -10.083 -9.900 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.687 -11.575 -10.202 1.00 0.00 H new ATOM 595 N CYS A 44 -0.898 -5.413 -2.983 1.00 0.00 N ATOM 596 CA CYS A 44 -0.156 -4.188 -3.257 1.00 0.00 C ATOM 597 C CYS A 44 0.817 -3.875 -2.124 1.00 0.00 C ATOM 598 O CYS A 44 1.941 -3.433 -2.362 1.00 0.00 O ATOM 599 CB CYS A 44 -1.121 -3.016 -3.454 1.00 0.00 C ATOM 600 SG CYS A 44 -1.985 -3.025 -5.057 1.00 0.00 S ATOM 0 H CYS A 44 -1.794 -5.268 -2.518 1.00 0.00 H new ATOM 0 HA CYS A 44 0.417 -4.337 -4.172 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -1.862 -3.031 -2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.566 -2.083 -3.358 1.00 0.00 H new ATOM 0 HG CYS A 44 -3.033 -3.791 -4.981 1.00 0.00 H new ATOM 605 N CYS A 45 0.376 -4.109 -0.893 1.00 0.00 N ATOM 606 CA CYS A 45 1.208 -3.852 0.278 1.00 0.00 C ATOM 607 C CYS A 45 2.019 -5.089 0.650 1.00 0.00 C ATOM 608 O CYS A 45 2.143 -5.432 1.826 1.00 0.00 O ATOM 609 CB CYS A 45 0.339 -3.422 1.461 1.00 0.00 C ATOM 610 SG CYS A 45 1.275 -2.770 2.865 1.00 0.00 S ATOM 0 H CYS A 45 -0.552 -4.476 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 45 1.900 -3.046 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -0.366 -2.662 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -0.250 -4.276 1.795 1.00 0.00 H new ATOM 0 HG CYS A 45 2.046 -3.701 3.343 1.00 0.00 H new ATOM 616 N SER A 46 2.569 -5.755 -0.360 1.00 0.00 N ATOM 617 CA SER A 46 3.365 -6.957 -0.139 1.00 0.00 C ATOM 618 C SER A 46 4.804 -6.748 -0.601 1.00 0.00 C ATOM 619 O SER A 46 5.422 -7.648 -1.171 1.00 0.00 O ATOM 620 CB SER A 46 2.747 -8.145 -0.879 1.00 0.00 C ATOM 621 OG SER A 46 3.017 -9.362 -0.204 1.00 0.00 O ATOM 0 H SER A 46 2.478 -5.483 -1.339 1.00 0.00 H new ATOM 0 HA SER A 46 3.372 -7.168 0.930 1.00 0.00 H new ATOM 0 HB2 SER A 46 1.670 -8.004 -0.964 1.00 0.00 H new ATOM 0 HB3 SER A 46 3.144 -8.192 -1.893 1.00 0.00 H new ATOM 0 HG SER A 46 2.610 -10.106 -0.696 1.00 0.00 H new ATOM 627 N PHE A 47 5.332 -5.555 -0.350 1.00 0.00 N ATOM 628 CA PHE A 47 6.698 -5.226 -0.740 1.00 0.00 C ATOM 629 C PHE A 47 7.539 -4.864 0.480 1.00 0.00 C ATOM 630 O PHE A 47 7.181 -3.977 1.255 1.00 0.00 O ATOM 631 CB PHE A 47 6.701 -4.066 -1.738 1.00 0.00 C ATOM 632 CG PHE A 47 6.147 -4.433 -3.085 1.00 0.00 C ATOM 633 CD1 PHE A 47 4.781 -4.416 -3.316 1.00 0.00 C ATOM 634 CD2 PHE A 47 6.993 -4.794 -4.122 1.00 0.00 C ATOM 635 CE1 PHE A 47 4.268 -4.753 -4.554 1.00 0.00 C ATOM 636 CE2 PHE A 47 6.486 -5.132 -5.362 1.00 0.00 C ATOM 637 CZ PHE A 47 5.122 -5.112 -5.579 1.00 0.00 C ATOM 0 H PHE A 47 4.835 -4.800 0.122 1.00 0.00 H new ATOM 0 HA PHE A 47 7.136 -6.105 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 47 6.118 -3.242 -1.327 1.00 0.00 H new ATOM 0 HB3 PHE A 47 7.722 -3.705 -1.860 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.109 -4.136 -2.518 1.00 0.00 H new ATOM 0 HD2 PHE A 47 8.060 -4.811 -3.959 1.00 0.00 H new ATOM 0 HE1 PHE A 47 3.201 -4.736 -4.720 1.00 0.00 H new ATOM 0 HE2 PHE A 47 7.156 -5.412 -6.161 1.00 0.00 H new ATOM 0 HZ PHE A 47 4.724 -5.376 -6.548 1.00 0.00 H new ATOM 647 N LYS A 48 8.661 -5.556 0.644 1.00 0.00 N ATOM 648 CA LYS A 48 9.556 -5.309 1.768 1.00 0.00 C ATOM 649 C LYS A 48 10.636 -4.300 1.392 1.00 0.00 C ATOM 650 O LYS A 48 11.456 -4.552 0.509 1.00 0.00 O ATOM 651 CB LYS A 48 10.204 -6.617 2.228 1.00 0.00 C ATOM 652 CG LYS A 48 9.234 -7.571 2.905 1.00 0.00 C ATOM 653 CD LYS A 48 9.903 -8.889 3.256 1.00 0.00 C ATOM 654 CE LYS A 48 10.734 -8.772 4.525 1.00 0.00 C ATOM 655 NZ LYS A 48 11.794 -9.817 4.592 1.00 0.00 N ATOM 0 H LYS A 48 8.973 -6.293 0.012 1.00 0.00 H new ATOM 0 HA LYS A 48 8.966 -4.896 2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.649 -7.115 1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.016 -6.388 2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.840 -7.109 3.810 1.00 0.00 H new ATOM 0 HG3 LYS A 48 8.385 -7.757 2.247 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.144 -9.660 3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 48 10.540 -9.206 2.430 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.194 -7.785 4.568 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.083 -8.859 5.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 12.338 -9.704 5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 11.354 -10.759 4.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 12.431 -9.719 3.776 1.00 0.00 H new ATOM 669 N VAL A 49 10.632 -3.156 2.070 1.00 0.00 N ATOM 670 CA VAL A 49 11.613 -2.109 1.808 1.00 0.00 C ATOM 671 C VAL A 49 12.205 -1.574 3.108 1.00 0.00 C ATOM 672 O VAL A 49 11.553 -1.550 4.152 1.00 0.00 O ATOM 673 CB VAL A 49 10.991 -0.941 1.021 1.00 0.00 C ATOM 674 CG1 VAL A 49 10.389 -1.438 -0.285 1.00 0.00 C ATOM 675 CG2 VAL A 49 9.944 -0.228 1.863 1.00 0.00 C ATOM 0 H VAL A 49 9.961 -2.931 2.804 1.00 0.00 H new ATOM 0 HA VAL A 49 12.405 -2.559 1.209 1.00 0.00 H new ATOM 0 HB VAL A 49 11.779 -0.227 0.782 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.954 -0.599 -0.828 1.00 0.00 H new ATOM 0 HG12 VAL A 49 11.168 -1.899 -0.893 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.613 -2.173 -0.071 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.515 0.595 1.291 1.00 0.00 H new ATOM 0 HG22 VAL A 49 9.156 -0.930 2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.409 0.163 2.768 1.00 0.00 H new ATOM 685 N PRO A 50 13.470 -1.133 3.044 1.00 0.00 N ATOM 686 CA PRO A 50 14.178 -0.589 4.207 1.00 0.00 C ATOM 687 C PRO A 50 13.624 0.764 4.641 1.00 0.00 C ATOM 688 O PRO A 50 13.549 1.700 3.844 1.00 0.00 O ATOM 689 CB PRO A 50 15.618 -0.443 3.709 1.00 0.00 C ATOM 690 CG PRO A 50 15.495 -0.301 2.231 1.00 0.00 C ATOM 691 CD PRO A 50 14.307 -1.132 1.832 1.00 0.00 C ATOM 0 HA PRO A 50 14.079 -1.231 5.082 1.00 0.00 H new ATOM 0 HB2 PRO A 50 16.104 0.427 4.151 1.00 0.00 H new ATOM 0 HB3 PRO A 50 16.219 -1.313 3.975 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.353 0.743 1.950 1.00 0.00 H new ATOM 0 HG3 PRO A 50 16.399 -0.646 1.729 1.00 0.00 H new ATOM 0 HD2 PRO A 50 13.781 -0.699 0.981 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.601 -2.142 1.545 1.00 0.00 H new ATOM 699 N LYS A 51 13.239 0.861 5.908 1.00 0.00 N ATOM 700 CA LYS A 51 12.694 2.101 6.450 1.00 0.00 C ATOM 701 C LYS A 51 13.795 3.136 6.654 1.00 0.00 C ATOM 702 O LYS A 51 13.579 4.333 6.460 1.00 0.00 O ATOM 703 CB LYS A 51 11.980 1.831 7.777 1.00 0.00 C ATOM 704 CG LYS A 51 12.830 1.071 8.781 1.00 0.00 C ATOM 705 CD LYS A 51 12.228 1.125 10.175 1.00 0.00 C ATOM 706 CE LYS A 51 11.102 0.116 10.335 1.00 0.00 C ATOM 707 NZ LYS A 51 10.791 -0.146 11.768 1.00 0.00 N ATOM 0 H LYS A 51 13.294 0.096 6.580 1.00 0.00 H new ATOM 0 HA LYS A 51 11.976 2.498 5.732 1.00 0.00 H new ATOM 0 HB2 LYS A 51 11.676 2.781 8.216 1.00 0.00 H new ATOM 0 HB3 LYS A 51 11.070 1.264 7.582 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.926 0.032 8.465 1.00 0.00 H new ATOM 0 HG3 LYS A 51 13.835 1.492 8.801 1.00 0.00 H new ATOM 0 HD2 LYS A 51 13.003 0.927 10.915 1.00 0.00 H new ATOM 0 HD3 LYS A 51 11.849 2.128 10.370 1.00 0.00 H new ATOM 0 HE2 LYS A 51 10.209 0.486 9.831 1.00 0.00 H new ATOM 0 HE3 LYS A 51 11.380 -0.818 9.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 10.018 -0.839 11.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.636 -0.523 12.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 10.501 0.741 12.228 1.00 0.00 H new ATOM 896 N THR A 65 13.230 -3.942 7.780 1.00 0.00 N ATOM 897 CA THR A 65 12.430 -4.081 6.570 1.00 0.00 C ATOM 898 C THR A 65 10.944 -3.923 6.872 1.00 0.00 C ATOM 899 O THR A 65 10.386 -4.652 7.692 1.00 0.00 O ATOM 900 CB THR A 65 12.663 -5.447 5.897 1.00 0.00 C ATOM 901 OG1 THR A 65 12.451 -6.501 6.843 1.00 0.00 O ATOM 902 CG2 THR A 65 14.073 -5.539 5.333 1.00 0.00 C ATOM 0 HA THR A 65 12.746 -3.290 5.890 1.00 0.00 H new ATOM 0 HB THR A 65 11.954 -5.549 5.076 1.00 0.00 H new ATOM 0 HG1 THR A 65 11.722 -6.254 7.450 1.00 0.00 H new ATOM 0 HG21 THR A 65 14.214 -6.512 4.863 1.00 0.00 H new ATOM 0 HG22 THR A 65 14.220 -4.753 4.592 1.00 0.00 H new ATOM 0 HG23 THR A 65 14.796 -5.418 6.140 1.00 0.00 H new ATOM 910 N VAL A 66 10.308 -2.966 6.203 1.00 0.00 N ATOM 911 CA VAL A 66 8.885 -2.713 6.399 1.00 0.00 C ATOM 912 C VAL A 66 8.090 -3.042 5.140 1.00 0.00 C ATOM 913 O VAL A 66 8.663 -3.287 4.078 1.00 0.00 O ATOM 914 CB VAL A 66 8.624 -1.246 6.789 1.00 0.00 C ATOM 915 CG1 VAL A 66 9.245 -0.935 8.142 1.00 0.00 C ATOM 916 CG2 VAL A 66 9.160 -0.308 5.719 1.00 0.00 C ATOM 0 H VAL A 66 10.755 -2.354 5.521 1.00 0.00 H new ATOM 0 HA VAL A 66 8.557 -3.361 7.212 1.00 0.00 H new ATOM 0 HB VAL A 66 7.547 -1.094 6.867 1.00 0.00 H new ATOM 0 HG11 VAL A 66 9.050 0.106 8.401 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.809 -1.585 8.900 1.00 0.00 H new ATOM 0 HG13 VAL A 66 10.321 -1.102 8.096 1.00 0.00 H new ATOM 0 HG21 VAL A 66 8.967 0.724 6.010 1.00 0.00 H new ATOM 0 HG22 VAL A 66 10.234 -0.459 5.607 1.00 0.00 H new ATOM 0 HG23 VAL A 66 8.664 -0.516 4.771 1.00 0.00 H new ATOM 926 N PHE A 67 6.767 -3.045 5.266 1.00 0.00 N ATOM 927 CA PHE A 67 5.893 -3.344 4.139 1.00 0.00 C ATOM 928 C PHE A 67 5.324 -2.063 3.537 1.00 0.00 C ATOM 929 O PHE A 67 4.812 -1.202 4.252 1.00 0.00 O ATOM 930 CB PHE A 67 4.752 -4.264 4.580 1.00 0.00 C ATOM 931 CG PHE A 67 5.210 -5.636 4.984 1.00 0.00 C ATOM 932 CD1 PHE A 67 5.517 -6.588 4.025 1.00 0.00 C ATOM 933 CD2 PHE A 67 5.335 -5.974 6.322 1.00 0.00 C ATOM 934 CE1 PHE A 67 5.938 -7.852 4.393 1.00 0.00 C ATOM 935 CE2 PHE A 67 5.756 -7.236 6.696 1.00 0.00 C ATOM 936 CZ PHE A 67 6.059 -8.176 5.730 1.00 0.00 C ATOM 0 H PHE A 67 6.277 -2.844 6.138 1.00 0.00 H new ATOM 0 HA PHE A 67 6.485 -3.851 3.377 1.00 0.00 H new ATOM 0 HB2 PHE A 67 4.228 -3.804 5.417 1.00 0.00 H new ATOM 0 HB3 PHE A 67 4.034 -4.355 3.765 1.00 0.00 H new ATOM 0 HD1 PHE A 67 5.426 -6.339 2.978 1.00 0.00 H new ATOM 0 HD2 PHE A 67 5.101 -5.243 7.081 1.00 0.00 H new ATOM 0 HE1 PHE A 67 6.172 -8.586 3.636 1.00 0.00 H new ATOM 0 HE2 PHE A 67 5.848 -7.487 7.742 1.00 0.00 H new ATOM 0 HZ PHE A 67 6.390 -9.162 6.020 1.00 0.00 H new ATOM 946 N VAL A 68 5.418 -1.944 2.216 1.00 0.00 N ATOM 947 CA VAL A 68 4.913 -0.769 1.517 1.00 0.00 C ATOM 948 C VAL A 68 4.082 -1.167 0.302 1.00 0.00 C ATOM 949 O VAL A 68 4.110 -2.319 -0.133 1.00 0.00 O ATOM 950 CB VAL A 68 6.062 0.150 1.060 1.00 0.00 C ATOM 951 CG1 VAL A 68 6.876 0.620 2.256 1.00 0.00 C ATOM 952 CG2 VAL A 68 6.946 -0.565 0.050 1.00 0.00 C ATOM 0 H VAL A 68 5.839 -2.647 1.609 1.00 0.00 H new ATOM 0 HA VAL A 68 4.283 -0.228 2.223 1.00 0.00 H new ATOM 0 HB VAL A 68 5.633 1.027 0.575 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.683 1.268 1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 68 6.232 1.172 2.940 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.297 -0.243 2.771 1.00 0.00 H new ATOM 0 HG21 VAL A 68 7.752 0.099 -0.262 1.00 0.00 H new ATOM 0 HG22 VAL A 68 7.369 -1.460 0.506 1.00 0.00 H new ATOM 0 HG23 VAL A 68 6.351 -0.847 -0.819 1.00 0.00 H new ATOM 962 N CYS A 69 3.344 -0.207 -0.244 1.00 0.00 N ATOM 963 CA CYS A 69 2.505 -0.455 -1.410 1.00 0.00 C ATOM 964 C CYS A 69 3.303 -0.292 -2.700 1.00 0.00 C ATOM 965 O CYS A 69 4.170 0.575 -2.800 1.00 0.00 O ATOM 966 CB CYS A 69 1.307 0.496 -1.415 1.00 0.00 C ATOM 967 SG CYS A 69 1.731 2.223 -1.810 1.00 0.00 S ATOM 0 H CYS A 69 3.310 0.752 0.103 1.00 0.00 H new ATOM 0 HA CYS A 69 2.145 -1.482 -1.354 1.00 0.00 H new ATOM 0 HB2 CYS A 69 0.575 0.138 -2.139 1.00 0.00 H new ATOM 0 HB3 CYS A 69 0.828 0.465 -0.436 1.00 0.00 H new ATOM 0 HG CYS A 69 0.759 3.004 -1.442 1.00 0.00 H new ATOM 972 N ALA A 70 3.004 -1.133 -3.685 1.00 0.00 N ATOM 973 CA ALA A 70 3.692 -1.081 -4.969 1.00 0.00 C ATOM 974 C ALA A 70 3.956 0.360 -5.392 1.00 0.00 C ATOM 975 O ALA A 70 5.092 0.732 -5.685 1.00 0.00 O ATOM 976 CB ALA A 70 2.879 -1.805 -6.032 1.00 0.00 C ATOM 0 H ALA A 70 2.290 -1.858 -3.618 1.00 0.00 H new ATOM 0 HA ALA A 70 4.654 -1.582 -4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 70 3.404 -1.759 -6.986 1.00 0.00 H new ATOM 0 HB2 ALA A 70 2.746 -2.847 -5.741 1.00 0.00 H new ATOM 0 HB3 ALA A 70 1.904 -1.329 -6.131 1.00 0.00 H new ATOM 982 N SER A 71 2.900 1.166 -5.423 1.00 0.00 N ATOM 983 CA SER A 71 3.017 2.566 -5.815 1.00 0.00 C ATOM 984 C SER A 71 4.257 3.202 -5.193 1.00 0.00 C ATOM 985 O SER A 71 4.961 3.978 -5.839 1.00 0.00 O ATOM 986 CB SER A 71 1.767 3.342 -5.395 1.00 0.00 C ATOM 987 OG SER A 71 1.953 4.736 -5.564 1.00 0.00 O ATOM 0 H SER A 71 1.953 0.874 -5.181 1.00 0.00 H new ATOM 0 HA SER A 71 3.114 2.607 -6.900 1.00 0.00 H new ATOM 0 HB2 SER A 71 0.914 3.011 -5.987 1.00 0.00 H new ATOM 0 HB3 SER A 71 1.534 3.127 -4.352 1.00 0.00 H new ATOM 0 HG SER A 71 1.140 5.210 -5.290 1.00 0.00 H new ATOM 993 N CYS A 72 4.518 2.866 -3.934 1.00 0.00 N ATOM 994 CA CYS A 72 5.672 3.403 -3.223 1.00 0.00 C ATOM 995 C CYS A 72 6.932 2.608 -3.552 1.00 0.00 C ATOM 996 O CYS A 72 7.898 3.151 -4.087 1.00 0.00 O ATOM 997 CB CYS A 72 5.421 3.382 -1.714 1.00 0.00 C ATOM 998 SG CYS A 72 4.193 4.602 -1.146 1.00 0.00 S ATOM 0 H CYS A 72 3.946 2.224 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 72 5.820 4.433 -3.546 1.00 0.00 H new ATOM 0 HB2 CYS A 72 5.087 2.385 -1.426 1.00 0.00 H new ATOM 0 HB3 CYS A 72 6.363 3.564 -1.197 1.00 0.00 H new ATOM 0 HG CYS A 72 3.001 4.090 -1.231 1.00 0.00 H new ATOM 1003 N ASN A 73 6.914 1.320 -3.227 1.00 0.00 N ATOM 1004 CA ASN A 73 8.055 0.450 -3.487 1.00 0.00 C ATOM 1005 C ASN A 73 8.742 0.830 -4.795 1.00 0.00 C ATOM 1006 O ASN A 73 9.967 0.783 -4.900 1.00 0.00 O ATOM 1007 CB ASN A 73 7.607 -1.012 -3.541 1.00 0.00 C ATOM 1008 CG ASN A 73 8.754 -1.958 -3.838 1.00 0.00 C ATOM 1009 OD1 ASN A 73 9.283 -2.612 -2.939 1.00 0.00 O ATOM 1010 ND2 ASN A 73 9.143 -2.035 -5.106 1.00 0.00 N ATOM 0 H ASN A 73 6.122 0.855 -2.783 1.00 0.00 H new ATOM 0 HA ASN A 73 8.768 0.575 -2.672 1.00 0.00 H new ATOM 0 HB2 ASN A 73 7.152 -1.285 -2.589 1.00 0.00 H new ATOM 0 HB3 ASN A 73 6.839 -1.126 -4.306 1.00 0.00 H new ATOM 0 HD21 ASN A 73 9.909 -2.655 -5.368 1.00 0.00 H new ATOM 0 HD22 ASN A 73 8.675 -1.474 -5.818 1.00 0.00 H new ATOM 1017 N GLN A 74 7.944 1.208 -5.789 1.00 0.00 N ATOM 1018 CA GLN A 74 8.475 1.597 -7.090 1.00 0.00 C ATOM 1019 C GLN A 74 9.158 2.959 -7.014 1.00 0.00 C ATOM 1020 O GLN A 74 10.246 3.151 -7.558 1.00 0.00 O ATOM 1021 CB GLN A 74 7.356 1.632 -8.132 1.00 0.00 C ATOM 1022 CG GLN A 74 6.864 0.254 -8.542 1.00 0.00 C ATOM 1023 CD GLN A 74 5.840 0.309 -9.659 1.00 0.00 C ATOM 1024 OE1 GLN A 74 5.105 1.287 -9.796 1.00 0.00 O ATOM 1025 NE2 GLN A 74 5.787 -0.745 -10.466 1.00 0.00 N ATOM 0 H GLN A 74 6.927 1.253 -5.718 1.00 0.00 H new ATOM 0 HA GLN A 74 9.216 0.855 -7.388 1.00 0.00 H new ATOM 0 HB2 GLN A 74 6.518 2.204 -7.734 1.00 0.00 H new ATOM 0 HB3 GLN A 74 7.711 2.160 -9.017 1.00 0.00 H new ATOM 0 HG2 GLN A 74 7.713 -0.351 -8.862 1.00 0.00 H new ATOM 0 HG3 GLN A 74 6.426 -0.244 -7.677 1.00 0.00 H new ATOM 0 HE21 GLN A 74 6.415 -1.534 -10.316 1.00 0.00 H new ATOM 0 HE22 GLN A 74 5.118 -0.765 -11.236 1.00 0.00 H new ATOM 1034 N THR A 75 8.513 3.902 -6.335 1.00 0.00 N ATOM 1035 CA THR A 75 9.057 5.246 -6.189 1.00 0.00 C ATOM 1036 C THR A 75 10.327 5.237 -5.347 1.00 0.00 C ATOM 1037 O THR A 75 11.318 5.884 -5.691 1.00 0.00 O ATOM 1038 CB THR A 75 8.034 6.199 -5.542 1.00 0.00 C ATOM 1039 OG1 THR A 75 6.834 6.234 -6.324 1.00 0.00 O ATOM 1040 CG2 THR A 75 8.605 7.604 -5.419 1.00 0.00 C ATOM 0 H THR A 75 7.613 3.760 -5.877 1.00 0.00 H new ATOM 0 HA THR A 75 9.291 5.602 -7.192 1.00 0.00 H new ATOM 0 HB THR A 75 7.806 5.827 -4.543 1.00 0.00 H new ATOM 0 HG1 THR A 75 6.278 5.458 -6.104 1.00 0.00 H new ATOM 0 HG21 THR A 75 7.865 8.259 -4.959 1.00 0.00 H new ATOM 0 HG22 THR A 75 9.502 7.579 -4.800 1.00 0.00 H new ATOM 0 HG23 THR A 75 8.858 7.982 -6.410 1.00 0.00 H new ATOM 1048 N LEU A 76 10.294 4.499 -4.243 1.00 0.00 N ATOM 1049 CA LEU A 76 11.445 4.404 -3.351 1.00 0.00 C ATOM 1050 C LEU A 76 12.652 3.821 -4.079 1.00 0.00 C ATOM 1051 O LEU A 76 13.732 4.411 -4.082 1.00 0.00 O ATOM 1052 CB LEU A 76 11.103 3.542 -2.135 1.00 0.00 C ATOM 1053 CG LEU A 76 9.966 4.051 -1.249 1.00 0.00 C ATOM 1054 CD1 LEU A 76 9.640 3.038 -0.163 1.00 0.00 C ATOM 1055 CD2 LEU A 76 10.329 5.395 -0.635 1.00 0.00 C ATOM 0 H LEU A 76 9.483 3.958 -3.944 1.00 0.00 H new ATOM 0 HA LEU A 76 11.698 5.410 -3.016 1.00 0.00 H new ATOM 0 HB2 LEU A 76 10.845 2.542 -2.485 1.00 0.00 H new ATOM 0 HB3 LEU A 76 11.998 3.443 -1.521 1.00 0.00 H new ATOM 0 HG LEU A 76 9.080 4.185 -1.870 1.00 0.00 H new ATOM 0 HD11 LEU A 76 8.828 3.418 0.457 1.00 0.00 H new ATOM 0 HD12 LEU A 76 9.336 2.097 -0.622 1.00 0.00 H new ATOM 0 HD13 LEU A 76 10.522 2.871 0.456 1.00 0.00 H new ATOM 0 HD21 LEU A 76 9.508 5.742 -0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 76 11.228 5.287 -0.029 1.00 0.00 H new ATOM 0 HD23 LEU A 76 10.511 6.120 -1.428 1.00 0.00 H new