USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 220 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 27 CYS SG : rot 180:sc= 0.622 USER MOD Set 1.2: A 30 CYS SG : rot 164:sc= 0.27 USER MOD Set 1.3: A 33 CYS SG : rot 96:sc= 0.107 USER MOD Set 1.4: A 49 CYS SG : rot 164:sc= -0.779! USER MOD Set 2.1: A 15 CYS SG : rot -34:sc= 2.33 USER MOD Set 2.2: A 18 CYS SG : rot -125:sc= 0.804 USER MOD Set 2.3: A 21 CYS SG : rot 89:sc= 1.33 USER MOD Set 2.4: A 54 CYS SG : rot 129:sc= -0.0525 USER MOD Single : A 22 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.11) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -80:sc= 0.0123 USER MOD Single : A 48 LYS NZ :NH3+ 165:sc= -0.0536 (180deg=-0.289) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.984 4.350 -0.485 1.00 1.51 N ATOM 224 CA CYS A 15 -9.904 5.258 -1.168 1.00 1.58 C ATOM 225 C CYS A 15 -10.054 4.931 -2.654 1.00 1.54 C ATOM 226 O CYS A 15 -11.121 5.114 -3.232 1.00 1.81 O ATOM 227 CB CYS A 15 -9.427 6.707 -1.016 1.00 1.49 C ATOM 228 SG CYS A 15 -7.952 7.112 -1.991 1.00 1.54 S ATOM 0 HA CYS A 15 -10.879 5.130 -0.698 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.236 7.376 -1.308 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -9.217 6.900 0.036 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.177 6.070 -2.059 1.00 1.54 H new ATOM 233 N GLY A 16 -8.978 4.448 -3.266 1.00 1.34 N ATOM 234 CA GLY A 16 -9.001 4.159 -4.686 1.00 1.36 C ATOM 235 C GLY A 16 -8.742 5.385 -5.545 1.00 1.23 C ATOM 236 O GLY A 16 -8.725 5.294 -6.771 1.00 1.31 O ATOM 0 H GLY A 16 -8.091 4.252 -2.803 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.251 3.401 -4.909 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.970 3.736 -4.949 1.00 1.36 H new ATOM 240 N GLU A 17 -8.526 6.533 -4.911 1.00 1.13 N ATOM 241 CA GLU A 17 -8.305 7.776 -5.646 1.00 1.11 C ATOM 242 C GLU A 17 -6.865 8.269 -5.511 1.00 0.93 C ATOM 243 O GLU A 17 -6.289 8.780 -6.468 1.00 0.95 O ATOM 244 CB GLU A 17 -9.249 8.871 -5.150 1.00 1.32 C ATOM 245 CG GLU A 17 -10.718 8.493 -5.192 1.00 1.55 C ATOM 246 CD GLU A 17 -11.615 9.654 -4.818 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.562 10.103 -3.654 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.366 10.137 -5.693 1.00 2.12 O ATOM 0 H GLU A 17 -8.499 6.630 -3.896 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.504 7.560 -6.696 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.981 9.129 -4.125 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.098 9.766 -5.754 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.974 8.145 -6.193 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.898 7.662 -4.510 1.00 1.55 H new ATOM 255 N CYS A 18 -6.284 8.110 -4.326 1.00 0.84 N ATOM 256 CA CYS A 18 -4.964 8.670 -4.056 1.00 0.76 C ATOM 257 C CYS A 18 -3.872 7.831 -4.708 1.00 0.59 C ATOM 258 O CYS A 18 -4.079 6.644 -4.979 1.00 0.55 O ATOM 259 CB CYS A 18 -4.708 8.781 -2.545 1.00 0.84 C ATOM 260 SG CYS A 18 -4.229 7.232 -1.736 1.00 1.26 S ATOM 0 H CYS A 18 -6.701 7.604 -3.545 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.939 9.671 -4.486 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.924 9.519 -2.378 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.610 9.160 -2.065 1.00 0.84 H new ATOM 0 HG CYS A 18 -5.040 6.988 -0.750 1.00 1.26 H new ATOM 265 N ALA A 19 -2.723 8.462 -4.948 1.00 0.62 N ATOM 266 CA ALA A 19 -1.590 7.842 -5.636 1.00 0.59 C ATOM 267 C ALA A 19 -1.320 6.418 -5.160 1.00 0.46 C ATOM 268 O ALA A 19 -1.330 5.482 -5.955 1.00 0.49 O ATOM 269 CB ALA A 19 -0.346 8.697 -5.449 1.00 0.74 C ATOM 0 H ALA A 19 -2.550 9.427 -4.668 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.848 7.781 -6.693 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.496 8.232 -5.963 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.521 9.690 -5.864 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.120 8.783 -4.386 1.00 0.74 H new ATOM 275 N ALA A 20 -1.092 6.260 -3.861 1.00 0.37 N ATOM 276 CA ALA A 20 -0.761 4.959 -3.280 1.00 0.32 C ATOM 277 C ALA A 20 -1.821 3.895 -3.576 1.00 0.29 C ATOM 278 O ALA A 20 -1.502 2.716 -3.691 1.00 0.35 O ATOM 279 CB ALA A 20 -0.562 5.100 -1.785 1.00 0.36 C ATOM 0 H ALA A 20 -1.130 7.022 -3.184 1.00 0.37 H new ATOM 0 HA ALA A 20 0.165 4.621 -3.746 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.316 4.128 -1.357 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.252 5.799 -1.591 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.479 5.475 -1.330 1.00 0.36 H new ATOM 285 N CYS A 21 -3.077 4.307 -3.694 1.00 0.32 N ATOM 286 CA CYS A 21 -4.150 3.376 -4.029 1.00 0.42 C ATOM 287 C CYS A 21 -4.081 2.961 -5.502 1.00 0.47 C ATOM 288 O CYS A 21 -4.594 1.911 -5.888 1.00 0.59 O ATOM 289 CB CYS A 21 -5.519 3.983 -3.712 1.00 0.53 C ATOM 290 SG CYS A 21 -5.972 3.937 -1.958 1.00 0.64 S ATOM 0 H CYS A 21 -3.378 5.273 -3.564 1.00 0.32 H new ATOM 0 HA CYS A 21 -4.017 2.485 -3.416 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.530 5.019 -4.050 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.279 3.452 -4.285 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.530 5.007 -1.367 1.00 0.64 H new ATOM 295 N GLN A 22 -3.453 3.795 -6.319 1.00 0.49 N ATOM 296 CA GLN A 22 -3.299 3.512 -7.743 1.00 0.62 C ATOM 297 C GLN A 22 -2.019 2.722 -7.999 1.00 0.56 C ATOM 298 O GLN A 22 -1.934 1.945 -8.953 1.00 0.63 O ATOM 299 CB GLN A 22 -3.285 4.816 -8.543 1.00 0.78 C ATOM 300 CG GLN A 22 -4.571 5.619 -8.421 1.00 0.91 C ATOM 301 CD GLN A 22 -5.779 4.880 -8.965 1.00 1.45 C ATOM 302 OE1 GLN A 22 -6.122 5.002 -10.140 1.00 2.02 O ATOM 303 NE2 GLN A 22 -6.429 4.101 -8.118 1.00 1.87 N ATOM 0 H GLN A 22 -3.039 4.678 -6.020 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.147 2.909 -8.068 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.450 5.430 -8.206 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.108 4.586 -9.594 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.743 5.865 -7.373 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.457 6.562 -8.955 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -6.115 4.025 -7.151 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.245 3.576 -8.432 1.00 1.87 H new ATOM 312 N VAL A 23 -1.032 2.927 -7.139 1.00 0.48 N ATOM 313 CA VAL A 23 0.232 2.207 -7.217 1.00 0.48 C ATOM 314 C VAL A 23 0.034 0.760 -6.772 1.00 0.49 C ATOM 315 O VAL A 23 -0.593 0.503 -5.748 1.00 0.85 O ATOM 316 CB VAL A 23 1.302 2.885 -6.330 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.616 2.123 -6.372 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.515 4.330 -6.758 1.00 0.55 C ATOM 0 H VAL A 23 -1.084 3.595 -6.370 1.00 0.48 H new ATOM 0 HA VAL A 23 0.576 2.224 -8.251 1.00 0.48 H new ATOM 0 HB VAL A 23 0.938 2.874 -5.303 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.348 2.624 -5.739 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.459 1.107 -6.011 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.985 2.090 -7.397 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.271 4.790 -6.122 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.848 4.357 -7.796 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.578 4.879 -6.663 1.00 0.55 H new ATOM 328 N THR A 24 0.543 -0.182 -7.552 1.00 0.51 N ATOM 329 CA THR A 24 0.338 -1.594 -7.259 1.00 0.58 C ATOM 330 C THR A 24 1.634 -2.286 -6.843 1.00 0.54 C ATOM 331 O THR A 24 1.614 -3.265 -6.095 1.00 0.65 O ATOM 332 CB THR A 24 -0.267 -2.329 -8.471 1.00 0.73 C ATOM 333 OG1 THR A 24 0.471 -2.010 -9.662 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.730 -1.960 -8.659 1.00 1.29 C ATOM 0 H THR A 24 1.098 0.003 -8.388 1.00 0.51 H new ATOM 0 HA THR A 24 -0.360 -1.640 -6.423 1.00 0.58 H new ATOM 0 HB THR A 24 -0.203 -3.401 -8.282 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.080 -2.483 -10.426 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.132 -2.493 -9.521 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.292 -2.236 -7.767 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.816 -0.886 -8.824 1.00 1.29 H new ATOM 342 N GLU A 25 2.755 -1.774 -7.324 1.00 0.52 N ATOM 343 CA GLU A 25 4.052 -2.379 -7.058 1.00 0.58 C ATOM 344 C GLU A 25 5.034 -1.337 -6.564 1.00 0.53 C ATOM 345 O GLU A 25 4.676 -0.179 -6.366 1.00 0.61 O ATOM 346 CB GLU A 25 4.592 -3.052 -8.321 1.00 0.75 C ATOM 347 CG GLU A 25 3.724 -4.194 -8.815 1.00 0.99 C ATOM 348 CD GLU A 25 4.202 -4.756 -10.133 1.00 1.49 C ATOM 349 OE1 GLU A 25 3.817 -4.209 -11.187 1.00 1.88 O ATOM 350 OE2 GLU A 25 4.953 -5.753 -10.123 1.00 1.72 O ATOM 0 H GLU A 25 2.794 -0.936 -7.904 1.00 0.52 H new ATOM 0 HA GLU A 25 3.926 -3.134 -6.282 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.682 -2.306 -9.111 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.596 -3.428 -8.122 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.714 -4.988 -8.068 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.697 -3.845 -8.924 1.00 0.99 H new ATOM 357 N ASP A 26 6.264 -1.755 -6.349 1.00 0.52 N ATOM 358 CA ASP A 26 7.311 -0.844 -5.916 1.00 0.58 C ATOM 359 C ASP A 26 7.612 0.183 -7.008 1.00 0.47 C ATOM 360 O ASP A 26 7.932 -0.162 -8.146 1.00 0.51 O ATOM 361 CB ASP A 26 8.581 -1.613 -5.525 1.00 0.76 C ATOM 362 CG ASP A 26 9.257 -2.297 -6.698 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.739 -3.331 -7.172 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.311 -1.806 -7.146 1.00 1.08 O ATOM 0 H ASP A 26 6.567 -2.722 -6.467 1.00 0.52 H new ATOM 0 HA ASP A 26 6.957 -0.312 -5.033 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.286 -0.923 -5.061 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.327 -2.362 -4.775 1.00 0.76 H new ATOM 369 N CYS A 27 7.436 1.452 -6.660 1.00 0.45 N ATOM 370 CA CYS A 27 7.712 2.556 -7.548 1.00 0.51 C ATOM 371 C CYS A 27 9.207 2.657 -7.868 1.00 0.52 C ATOM 372 O CYS A 27 9.598 3.210 -8.893 1.00 0.64 O ATOM 373 CB CYS A 27 7.224 3.824 -6.875 1.00 0.60 C ATOM 374 SG CYS A 27 6.160 3.511 -5.456 1.00 0.99 S ATOM 0 H CYS A 27 7.094 1.738 -5.743 1.00 0.45 H new ATOM 0 HA CYS A 27 7.196 2.403 -8.496 1.00 0.51 H new ATOM 0 HB2 CYS A 27 8.084 4.411 -6.553 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.681 4.427 -7.602 1.00 0.60 H new ATOM 0 HG CYS A 27 5.787 4.642 -4.935 1.00 0.99 H new ATOM 379 N GLY A 28 10.033 2.146 -6.959 1.00 0.47 N ATOM 380 CA GLY A 28 11.464 2.073 -7.199 1.00 0.61 C ATOM 381 C GLY A 28 12.218 3.362 -6.912 1.00 0.70 C ATOM 382 O GLY A 28 13.417 3.437 -7.164 1.00 0.88 O ATOM 0 H GLY A 28 9.734 1.779 -6.055 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.883 1.277 -6.583 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.631 1.793 -8.239 1.00 0.61 H new ATOM 386 N ALA A 29 11.538 4.379 -6.386 1.00 0.65 N ATOM 387 CA ALA A 29 12.198 5.658 -6.113 1.00 0.81 C ATOM 388 C ALA A 29 11.882 6.191 -4.714 1.00 0.73 C ATOM 389 O ALA A 29 11.935 7.396 -4.476 1.00 0.96 O ATOM 390 CB ALA A 29 11.801 6.679 -7.165 1.00 1.05 C ATOM 0 H ALA A 29 10.548 4.347 -6.143 1.00 0.65 H new ATOM 0 HA ALA A 29 13.273 5.485 -6.154 1.00 0.81 H new ATOM 0 HB1 ALA A 29 12.295 7.628 -6.956 1.00 1.05 H new ATOM 0 HB2 ALA A 29 12.102 6.322 -8.150 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.720 6.821 -7.145 1.00 1.05 H new ATOM 396 N CYS A 30 11.562 5.299 -3.793 1.00 0.53 N ATOM 397 CA CYS A 30 11.257 5.693 -2.425 1.00 0.54 C ATOM 398 C CYS A 30 12.287 5.091 -1.484 1.00 0.47 C ATOM 399 O CYS A 30 12.926 4.109 -1.848 1.00 0.45 O ATOM 400 CB CYS A 30 9.868 5.195 -2.054 1.00 0.67 C ATOM 401 SG CYS A 30 8.675 5.348 -3.394 1.00 0.78 S ATOM 0 H CYS A 30 11.506 4.295 -3.966 1.00 0.53 H new ATOM 0 HA CYS A 30 11.285 6.779 -2.341 1.00 0.54 H new ATOM 0 HB2 CYS A 30 9.933 4.150 -1.752 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.508 5.754 -1.190 1.00 0.67 H new ATOM 0 HG CYS A 30 7.634 4.614 -3.134 1.00 0.78 H new ATOM 406 N SER A 31 12.446 5.662 -0.298 1.00 0.63 N ATOM 407 CA SER A 31 13.410 5.148 0.674 1.00 0.74 C ATOM 408 C SER A 31 13.267 3.633 0.833 1.00 0.66 C ATOM 409 O SER A 31 14.242 2.886 0.729 1.00 0.74 O ATOM 410 CB SER A 31 13.221 5.842 2.025 1.00 1.00 C ATOM 411 OG SER A 31 14.238 5.474 2.940 1.00 1.64 O ATOM 0 H SER A 31 11.923 6.479 0.017 1.00 0.63 H new ATOM 0 HA SER A 31 14.414 5.360 0.305 1.00 0.74 H new ATOM 0 HB2 SER A 31 13.229 6.923 1.885 1.00 1.00 H new ATOM 0 HB3 SER A 31 12.246 5.581 2.437 1.00 1.00 H new ATOM 0 HG SER A 31 14.092 5.934 3.793 1.00 1.64 H new ATOM 417 N THR A 32 12.037 3.184 1.040 1.00 0.59 N ATOM 418 CA THR A 32 11.753 1.779 1.219 1.00 0.62 C ATOM 419 C THR A 32 11.771 1.029 -0.111 1.00 0.56 C ATOM 420 O THR A 32 12.151 -0.137 -0.176 1.00 0.69 O ATOM 421 CB THR A 32 10.380 1.622 1.866 1.00 0.69 C ATOM 422 OG1 THR A 32 9.769 2.914 2.007 1.00 1.07 O ATOM 423 CG2 THR A 32 10.491 0.945 3.223 1.00 0.90 C ATOM 0 H THR A 32 11.215 3.786 1.087 1.00 0.59 H new ATOM 0 HA THR A 32 12.527 1.355 1.858 1.00 0.62 H new ATOM 0 HB THR A 32 9.762 0.993 1.226 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.135 3.365 2.796 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.498 0.845 3.662 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.935 -0.043 3.101 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.120 1.547 3.879 1.00 0.90 H new ATOM 431 N CYS A 33 11.355 1.713 -1.171 1.00 0.43 N ATOM 432 CA CYS A 33 11.355 1.132 -2.512 1.00 0.53 C ATOM 433 C CYS A 33 12.774 0.824 -2.991 1.00 0.58 C ATOM 434 O CYS A 33 12.979 -0.067 -3.810 1.00 0.70 O ATOM 435 CB CYS A 33 10.656 2.067 -3.504 1.00 0.63 C ATOM 436 SG CYS A 33 8.952 1.605 -3.884 1.00 0.62 S ATOM 0 H CYS A 33 11.012 2.673 -1.129 1.00 0.43 H new ATOM 0 HA CYS A 33 10.805 0.192 -2.462 1.00 0.53 H new ATOM 0 HB2 CYS A 33 10.664 3.079 -3.099 1.00 0.63 H new ATOM 0 HB3 CYS A 33 11.230 2.089 -4.431 1.00 0.63 H new ATOM 0 HG CYS A 33 8.140 2.280 -3.126 1.00 0.62 H new ATOM 441 N LEU A 34 13.751 1.570 -2.492 1.00 0.55 N ATOM 442 CA LEU A 34 15.147 1.319 -2.830 1.00 0.69 C ATOM 443 C LEU A 34 15.683 0.136 -2.034 1.00 0.81 C ATOM 444 O LEU A 34 16.720 -0.437 -2.366 1.00 0.97 O ATOM 445 CB LEU A 34 15.996 2.575 -2.601 1.00 0.69 C ATOM 446 CG LEU A 34 16.072 3.537 -3.799 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.696 3.838 -4.358 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.753 4.834 -3.406 1.00 1.14 C ATOM 0 H LEU A 34 13.604 2.352 -1.854 1.00 0.55 H new ATOM 0 HA LEU A 34 15.208 1.067 -3.889 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.593 3.116 -1.745 1.00 0.69 H new ATOM 0 HB3 LEU A 34 17.008 2.268 -2.336 1.00 0.69 H new ATOM 0 HG LEU A 34 16.660 3.042 -4.572 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.788 4.521 -5.203 1.00 1.09 H new ATOM 0 HD12 LEU A 34 14.227 2.911 -4.689 1.00 1.09 H new ATOM 0 HD13 LEU A 34 14.082 4.299 -3.584 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.795 5.499 -4.269 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.189 5.313 -2.606 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.765 4.623 -3.060 1.00 1.14 H new ATOM 460 N LEU A 35 14.955 -0.235 -0.986 1.00 0.82 N ATOM 461 CA LEU A 35 15.284 -1.413 -0.194 1.00 1.01 C ATOM 462 C LEU A 35 14.692 -2.664 -0.843 1.00 1.17 C ATOM 463 O LEU A 35 14.734 -3.755 -0.276 1.00 1.41 O ATOM 464 CB LEU A 35 14.755 -1.264 1.236 1.00 1.08 C ATOM 465 CG LEU A 35 15.232 -0.016 1.986 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.585 0.062 3.360 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.748 -0.016 2.114 1.00 1.20 C ATOM 0 H LEU A 35 14.128 0.268 -0.664 1.00 0.82 H new ATOM 0 HA LEU A 35 16.369 -1.512 -0.155 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.666 -1.253 1.203 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.048 -2.145 1.807 1.00 1.08 H new ATOM 0 HG LEU A 35 14.933 0.862 1.413 1.00 1.08 H new ATOM 0 HD11 LEU A 35 14.936 0.955 3.877 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.502 0.109 3.250 1.00 1.26 H new ATOM 0 HD13 LEU A 35 14.853 -0.822 3.939 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.068 0.878 2.649 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.067 -0.902 2.664 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.197 -0.024 1.121 1.00 1.20 H new ATOM 653 N LYS A 48 8.702 -2.163 2.749 1.00 0.93 N ATOM 654 CA LYS A 48 7.332 -1.812 2.414 1.00 0.80 C ATOM 655 C LYS A 48 7.234 -0.328 2.107 1.00 0.65 C ATOM 656 O LYS A 48 7.346 0.513 3.001 1.00 0.71 O ATOM 657 CB LYS A 48 6.391 -2.176 3.565 1.00 1.03 C ATOM 658 CG LYS A 48 6.364 -3.661 3.882 1.00 1.44 C ATOM 659 CD LYS A 48 5.800 -4.469 2.726 1.00 1.97 C ATOM 660 CE LYS A 48 5.748 -5.952 3.054 1.00 2.35 C ATOM 661 NZ LYS A 48 4.914 -6.230 4.254 1.00 2.76 N ATOM 0 HA LYS A 48 7.034 -2.376 1.530 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.693 -1.628 4.457 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.382 -1.848 3.316 1.00 1.03 H new ATOM 0 HG2 LYS A 48 7.374 -4.004 4.108 1.00 1.44 H new ATOM 0 HG3 LYS A 48 5.762 -3.832 4.774 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.798 -4.113 2.487 1.00 1.97 H new ATOM 0 HD3 LYS A 48 6.414 -4.313 1.839 1.00 1.97 H new ATOM 0 HE2 LYS A 48 5.347 -6.498 2.200 1.00 2.35 H new ATOM 0 HE3 LYS A 48 6.760 -6.321 3.222 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.695 -7.246 4.297 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 5.434 -5.951 5.110 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.029 -5.687 4.195 1.00 2.76 H new ATOM 675 N CYS A 49 7.056 -0.021 0.830 1.00 0.54 N ATOM 676 CA CYS A 49 6.989 1.349 0.356 1.00 0.48 C ATOM 677 C CYS A 49 6.001 2.191 1.159 1.00 0.49 C ATOM 678 O CYS A 49 4.870 1.778 1.427 1.00 0.51 O ATOM 679 CB CYS A 49 6.608 1.368 -1.118 1.00 0.45 C ATOM 680 SG CYS A 49 6.244 3.014 -1.752 1.00 0.57 S ATOM 0 H CYS A 49 6.954 -0.719 0.093 1.00 0.54 H new ATOM 0 HA CYS A 49 7.977 1.790 0.490 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.422 0.936 -1.700 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.737 0.730 -1.267 1.00 0.45 H new ATOM 0 HG CYS A 49 6.261 2.992 -3.052 1.00 0.57 H new ATOM 685 N GLU A 50 6.447 3.383 1.531 1.00 0.56 N ATOM 686 CA GLU A 50 5.623 4.325 2.272 1.00 0.66 C ATOM 687 C GLU A 50 4.564 4.957 1.375 1.00 0.61 C ATOM 688 O GLU A 50 3.581 5.517 1.857 1.00 0.71 O ATOM 689 CB GLU A 50 6.510 5.399 2.888 1.00 0.83 C ATOM 690 CG GLU A 50 7.504 4.846 3.894 1.00 0.95 C ATOM 691 CD GLU A 50 8.277 5.931 4.605 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.711 6.562 5.523 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.452 6.159 4.252 1.00 1.91 O ATOM 0 H GLU A 50 7.387 3.722 1.328 1.00 0.56 H new ATOM 0 HA GLU A 50 5.104 3.786 3.064 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.053 5.913 2.094 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.882 6.143 3.378 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.973 4.242 4.630 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.202 4.184 3.382 1.00 0.95 H new ATOM 700 N ARG A 51 4.765 4.846 0.069 1.00 0.56 N ATOM 701 CA ARG A 51 3.813 5.352 -0.908 1.00 0.61 C ATOM 702 C ARG A 51 2.827 4.259 -1.297 1.00 0.53 C ATOM 703 O ARG A 51 2.331 4.220 -2.421 1.00 0.65 O ATOM 704 CB ARG A 51 4.541 5.873 -2.145 1.00 0.74 C ATOM 705 CG ARG A 51 5.419 7.081 -1.863 1.00 0.90 C ATOM 706 CD ARG A 51 4.595 8.350 -1.702 1.00 1.18 C ATOM 707 NE ARG A 51 3.961 8.756 -2.958 1.00 1.63 N ATOM 708 CZ ARG A 51 3.099 9.767 -3.068 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.739 10.463 -1.996 1.00 2.32 N ATOM 710 NH2 ARG A 51 2.602 10.088 -4.254 1.00 3.10 N ATOM 0 H ARG A 51 5.588 4.405 -0.341 1.00 0.56 H new ATOM 0 HA ARG A 51 3.262 6.178 -0.459 1.00 0.61 H new ATOM 0 HB2 ARG A 51 5.156 5.074 -2.559 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.806 6.136 -2.906 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.999 6.906 -0.957 1.00 0.90 H new ATOM 0 HG3 ARG A 51 6.132 7.211 -2.677 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.828 8.190 -0.944 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.236 9.155 -1.343 1.00 1.18 H new ATOM 0 HE ARG A 51 4.194 8.232 -3.802 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.122 10.225 -1.081 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.079 11.235 -2.087 1.00 2.32 H new ATOM 0 HH21 ARG A 51 2.879 9.561 -5.083 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.942 10.862 -4.338 1.00 3.10 H new ATOM 724 N ARG A 52 2.583 3.353 -0.364 1.00 0.44 N ATOM 725 CA ARG A 52 1.562 2.331 -0.526 1.00 0.47 C ATOM 726 C ARG A 52 0.406 2.619 0.415 1.00 0.47 C ATOM 727 O ARG A 52 -0.708 2.130 0.234 1.00 0.63 O ATOM 728 CB ARG A 52 2.150 0.944 -0.251 1.00 0.55 C ATOM 729 CG ARG A 52 2.938 0.376 -1.421 1.00 0.65 C ATOM 730 CD ARG A 52 2.067 -0.510 -2.300 1.00 0.85 C ATOM 731 NE ARG A 52 0.772 0.104 -2.597 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.356 -0.584 -2.773 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.349 -1.912 -2.716 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.489 0.054 -3.015 1.00 1.74 N ATOM 0 H ARG A 52 3.085 3.305 0.523 1.00 0.44 H new ATOM 0 HA ARG A 52 1.196 2.346 -1.553 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.801 1.001 0.622 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.341 0.258 -0.001 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.347 1.192 -2.017 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.784 -0.200 -1.046 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.590 -0.719 -3.233 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.908 -1.467 -1.803 1.00 0.85 H new ATOM 0 HE ARG A 52 0.730 1.120 -2.674 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.523 -2.410 -2.537 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.215 -2.433 -2.851 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.500 1.073 -3.067 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.352 -0.473 -3.150 1.00 1.74 H new ATOM 748 N ARG A 53 0.688 3.455 1.396 1.00 0.47 N ATOM 749 CA ARG A 53 -0.290 3.832 2.399 1.00 0.53 C ATOM 750 C ARG A 53 -1.204 4.918 1.856 1.00 0.44 C ATOM 751 O ARG A 53 -0.737 5.936 1.349 1.00 0.45 O ATOM 752 CB ARG A 53 0.415 4.319 3.665 1.00 0.68 C ATOM 753 CG ARG A 53 1.348 3.286 4.273 1.00 1.16 C ATOM 754 CD ARG A 53 2.013 3.805 5.537 1.00 1.17 C ATOM 755 NE ARG A 53 1.043 4.139 6.577 1.00 1.68 N ATOM 756 CZ ARG A 53 1.353 4.767 7.709 1.00 2.02 C ATOM 757 NH1 ARG A 53 2.608 5.145 7.941 1.00 1.82 N ATOM 758 NH2 ARG A 53 0.410 5.028 8.606 1.00 2.90 N ATOM 0 H ARG A 53 1.601 3.892 1.520 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.893 2.959 2.648 1.00 0.53 H new ATOM 0 HB2 ARG A 53 0.984 5.219 3.431 1.00 0.68 H new ATOM 0 HB3 ARG A 53 -0.335 4.600 4.404 1.00 0.68 H new ATOM 0 HG2 ARG A 53 0.788 2.380 4.502 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.112 3.013 3.545 1.00 1.16 H new ATOM 0 HD2 ARG A 53 2.704 3.053 5.916 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.604 4.689 5.297 1.00 1.17 H new ATOM 0 HE ARG A 53 0.069 3.875 6.427 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.334 4.954 7.251 1.00 1.82 H new ATOM 0 HH12 ARG A 53 2.844 5.626 8.809 1.00 1.82 H new ATOM 0 HH21 ARG A 53 -0.554 4.747 8.429 1.00 2.90 H new ATOM 0 HH22 ARG A 53 0.650 5.509 9.473 1.00 2.90 H new ATOM 772 N CYS A 54 -2.504 4.672 1.946 1.00 0.46 N ATOM 773 CA CYS A 54 -3.513 5.590 1.444 1.00 0.46 C ATOM 774 C CYS A 54 -3.281 7.015 1.965 1.00 0.52 C ATOM 775 O CYS A 54 -3.326 7.261 3.171 1.00 0.69 O ATOM 776 CB CYS A 54 -4.892 5.082 1.859 1.00 0.59 C ATOM 777 SG CYS A 54 -6.280 6.003 1.161 1.00 0.64 S ATOM 0 H CYS A 54 -2.888 3.828 2.371 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.447 5.631 0.357 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.983 4.037 1.564 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.963 5.113 2.946 1.00 0.59 H new ATOM 0 HG CYS A 54 -7.112 5.176 0.601 1.00 0.64 H new ATOM 782 N LEU A 55 -3.033 7.945 1.044 1.00 0.51 N ATOM 783 CA LEU A 55 -2.794 9.347 1.395 1.00 0.64 C ATOM 784 C LEU A 55 -4.111 10.053 1.708 1.00 0.78 C ATOM 785 O LEU A 55 -4.130 11.176 2.206 1.00 0.97 O ATOM 786 CB LEU A 55 -2.083 10.095 0.251 1.00 0.72 C ATOM 787 CG LEU A 55 -0.667 9.620 -0.116 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.198 9.456 1.125 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.712 8.333 -0.917 1.00 1.07 C ATOM 0 H LEU A 55 -2.992 7.753 0.043 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.154 9.357 2.277 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.706 10.024 -0.640 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.028 11.150 0.518 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.213 10.389 -0.741 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.193 9.119 0.833 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.276 10.412 1.643 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.254 8.719 1.789 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.303 8.021 -1.162 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.198 7.555 -0.329 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.273 8.496 -1.837 1.00 1.07 H new ATOM 801 N ARG A 56 -5.208 9.374 1.415 1.00 0.86 N ATOM 802 CA ARG A 56 -6.536 9.938 1.572 1.00 1.10 C ATOM 803 C ARG A 56 -7.484 8.890 2.122 1.00 1.27 C ATOM 804 O ARG A 56 -8.401 8.446 1.432 1.00 1.87 O ATOM 805 CB ARG A 56 -7.052 10.451 0.230 1.00 1.24 C ATOM 806 CG ARG A 56 -6.535 11.831 -0.133 1.00 1.28 C ATOM 807 CD ARG A 56 -7.198 12.911 0.706 1.00 1.54 C ATOM 808 NE ARG A 56 -8.649 12.930 0.512 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.476 13.772 1.132 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.003 14.669 1.990 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.781 13.715 0.891 1.00 3.38 N ATOM 0 H ARG A 56 -5.202 8.417 1.062 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.482 10.772 2.272 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.766 9.748 -0.552 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.141 10.475 0.254 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.455 11.867 0.013 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -6.720 12.024 -1.190 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -6.973 12.743 1.759 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.782 13.884 0.442 1.00 1.54 H new ATOM 0 HE ARG A 56 -9.053 12.256 -0.139 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.002 14.717 2.178 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -9.641 15.310 2.461 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -11.149 13.028 0.233 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.416 14.358 1.364 1.00 3.38 H new ATOM 825 N ILE A 57 -7.232 8.462 3.350 1.00 1.08 N ATOM 826 CA ILE A 57 -8.077 7.466 3.988 1.00 1.25 C ATOM 827 C ILE A 57 -9.425 8.075 4.351 1.00 1.56 C ATOM 828 O ILE A 57 -9.565 8.752 5.371 1.00 1.90 O ATOM 829 CB ILE A 57 -7.415 6.868 5.248 1.00 1.42 C ATOM 830 CG1 ILE A 57 -6.065 6.252 4.890 1.00 1.57 C ATOM 831 CG2 ILE A 57 -8.318 5.815 5.874 1.00 1.61 C ATOM 832 CD1 ILE A 57 -5.294 5.728 6.081 1.00 2.03 C ATOM 0 H ILE A 57 -6.453 8.788 3.922 1.00 1.08 H new ATOM 0 HA ILE A 57 -8.222 6.656 3.273 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.259 7.669 5.971 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -6.225 5.436 4.186 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -5.460 7.000 4.379 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -7.836 5.404 6.761 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -9.268 6.270 6.155 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.498 5.016 5.155 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -4.347 5.306 5.744 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.101 6.544 6.777 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -5.878 4.955 6.581 1.00 2.03 H new