USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=11 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 -39:sc= -0.224 USER MOD Set 1.2: A 30 CYS SG : rot 45:sc= 2.32 USER MOD Set 1.3: A 33 CYS SG : rot -112:sc= 1.05 USER MOD Set 1.4: A 49 CYS SG : rot 33:sc= 1.18 USER MOD Set 2.1: A 15 CYS SG : rot -50:sc= 2.42 USER MOD Set 2.2: A 18 CYS SG : rot -129:sc= 0.456 USER MOD Set 2.3: A 21 CYS SG : rot -158:sc= 1.64 USER MOD Set 2.4: A 54 CYS SG : rot 87:sc= -0.0172 USER MOD Single : A 22 GLN : amide:sc= 0.373 K(o=0.37,f=-0.54) USER MOD Single : A 24 THR OG1 : rot -37:sc= 0.601 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0451 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.893 4.036 -1.389 1.00 1.51 N ATOM 224 CA CYS A 15 -9.723 5.156 -1.811 1.00 1.58 C ATOM 225 C CYS A 15 -9.804 5.248 -3.334 1.00 1.54 C ATOM 226 O CYS A 15 -10.781 5.752 -3.887 1.00 1.81 O ATOM 227 CB CYS A 15 -9.181 6.471 -1.231 1.00 1.49 C ATOM 228 SG CYS A 15 -7.662 7.076 -2.013 1.00 1.54 S ATOM 0 HA CYS A 15 -10.730 4.985 -1.430 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.951 7.237 -1.323 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.995 6.333 -0.166 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.789 6.114 -2.067 1.00 1.54 H new ATOM 233 N GLY A 16 -8.765 4.752 -4.004 1.00 1.34 N ATOM 234 CA GLY A 16 -8.710 4.801 -5.453 1.00 1.36 C ATOM 235 C GLY A 16 -8.487 6.205 -5.984 1.00 1.23 C ATOM 236 O GLY A 16 -8.558 6.436 -7.190 1.00 1.31 O ATOM 0 H GLY A 16 -7.956 4.314 -3.563 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.907 4.153 -5.804 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.640 4.406 -5.861 1.00 1.36 H new ATOM 240 N GLU A 17 -8.212 7.142 -5.086 1.00 1.13 N ATOM 241 CA GLU A 17 -8.033 8.534 -5.468 1.00 1.11 C ATOM 242 C GLU A 17 -6.594 8.989 -5.239 1.00 0.93 C ATOM 243 O GLU A 17 -6.019 9.684 -6.076 1.00 0.95 O ATOM 244 CB GLU A 17 -8.996 9.421 -4.682 1.00 1.32 C ATOM 245 CG GLU A 17 -10.458 9.062 -4.887 1.00 1.55 C ATOM 246 CD GLU A 17 -11.385 9.895 -4.030 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.541 9.573 -2.832 1.00 2.66 O ATOM 248 OE2 GLU A 17 -11.954 10.883 -4.545 1.00 2.12 O ATOM 0 H GLU A 17 -8.108 6.962 -4.087 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.250 8.624 -6.532 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.758 9.350 -3.621 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.841 10.460 -4.974 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.718 9.198 -5.937 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.605 8.007 -4.656 1.00 1.55 H new ATOM 255 N CYS A 18 -6.006 8.587 -4.117 1.00 0.84 N ATOM 256 CA CYS A 18 -4.642 8.989 -3.800 1.00 0.76 C ATOM 257 C CYS A 18 -3.650 8.122 -4.568 1.00 0.59 C ATOM 258 O CYS A 18 -3.970 6.981 -4.919 1.00 0.55 O ATOM 259 CB CYS A 18 -4.371 8.897 -2.289 1.00 0.84 C ATOM 260 SG CYS A 18 -3.927 7.245 -1.691 1.00 1.26 S ATOM 0 H CYS A 18 -6.448 7.989 -3.419 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.516 10.029 -4.101 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.566 9.587 -2.037 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.259 9.234 -1.754 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.676 6.936 -0.675 1.00 1.26 H new ATOM 265 N ALA A 19 -2.468 8.676 -4.835 1.00 0.62 N ATOM 266 CA ALA A 19 -1.436 8.008 -5.632 1.00 0.59 C ATOM 267 C ALA A 19 -1.252 6.547 -5.231 1.00 0.46 C ATOM 268 O ALA A 19 -1.377 5.655 -6.063 1.00 0.49 O ATOM 269 CB ALA A 19 -0.118 8.756 -5.510 1.00 0.74 C ATOM 0 H ALA A 19 -2.197 9.602 -4.505 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.767 8.019 -6.670 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.643 8.252 -6.106 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.244 9.777 -5.871 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.194 8.776 -4.466 1.00 0.74 H new ATOM 275 N ALA A 20 -0.981 6.322 -3.946 1.00 0.37 N ATOM 276 CA ALA A 20 -0.714 4.991 -3.406 1.00 0.32 C ATOM 277 C ALA A 20 -1.753 3.957 -3.834 1.00 0.29 C ATOM 278 O ALA A 20 -1.402 2.837 -4.195 1.00 0.35 O ATOM 279 CB ALA A 20 -0.651 5.057 -1.890 1.00 0.36 C ATOM 0 H ALA A 20 -0.940 7.063 -3.247 1.00 0.37 H new ATOM 0 HA ALA A 20 0.244 4.667 -3.812 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.452 4.063 -1.490 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.147 5.736 -1.588 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.603 5.420 -1.502 1.00 0.36 H new ATOM 285 N CYS A 21 -3.023 4.340 -3.810 1.00 0.32 N ATOM 286 CA CYS A 21 -4.104 3.412 -4.135 1.00 0.42 C ATOM 287 C CYS A 21 -4.156 3.101 -5.631 1.00 0.47 C ATOM 288 O CYS A 21 -4.796 2.137 -6.050 1.00 0.59 O ATOM 289 CB CYS A 21 -5.448 3.963 -3.659 1.00 0.53 C ATOM 290 SG CYS A 21 -5.655 3.943 -1.862 1.00 0.64 S ATOM 0 H CYS A 21 -3.331 5.282 -3.570 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.899 2.478 -3.611 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.556 4.987 -4.016 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.250 3.381 -4.114 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.921 3.980 -1.571 1.00 0.64 H new ATOM 295 N GLN A 22 -3.489 3.922 -6.427 1.00 0.49 N ATOM 296 CA GLN A 22 -3.431 3.716 -7.869 1.00 0.62 C ATOM 297 C GLN A 22 -2.245 2.826 -8.221 1.00 0.56 C ATOM 298 O GLN A 22 -2.192 2.220 -9.293 1.00 0.63 O ATOM 299 CB GLN A 22 -3.306 5.059 -8.583 1.00 0.78 C ATOM 300 CG GLN A 22 -4.379 6.059 -8.186 1.00 0.91 C ATOM 301 CD GLN A 22 -4.188 7.405 -8.847 1.00 1.45 C ATOM 302 OE1 GLN A 22 -3.675 7.495 -9.959 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.586 8.463 -8.166 1.00 1.87 N ATOM 0 H GLN A 22 -2.978 4.741 -6.099 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.349 3.227 -8.194 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.326 5.485 -8.369 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.354 4.895 -9.660 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.358 5.662 -8.454 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.371 6.185 -7.103 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.008 8.347 -7.245 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.472 9.396 -8.561 1.00 1.87 H new ATOM 312 N VAL A 23 -1.305 2.764 -7.294 1.00 0.48 N ATOM 313 CA VAL A 23 -0.088 1.985 -7.447 1.00 0.48 C ATOM 314 C VAL A 23 -0.379 0.497 -7.222 1.00 0.49 C ATOM 315 O VAL A 23 -1.381 0.148 -6.598 1.00 0.85 O ATOM 316 CB VAL A 23 0.968 2.481 -6.429 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.309 1.800 -6.613 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.129 3.986 -6.529 1.00 0.55 C ATOM 0 H VAL A 23 -1.366 3.259 -6.404 1.00 0.48 H new ATOM 0 HA VAL A 23 0.296 2.112 -8.459 1.00 0.48 H new ATOM 0 HB VAL A 23 0.604 2.219 -5.435 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.015 2.182 -5.876 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.192 0.724 -6.480 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.686 2.003 -7.615 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.874 4.321 -5.808 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.453 4.251 -7.535 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.175 4.469 -6.316 1.00 0.55 H new ATOM 328 N THR A 24 0.468 -0.376 -7.749 1.00 0.51 N ATOM 329 CA THR A 24 0.326 -1.802 -7.495 1.00 0.58 C ATOM 330 C THR A 24 1.691 -2.470 -7.299 1.00 0.54 C ATOM 331 O THR A 24 1.779 -3.686 -7.119 1.00 0.65 O ATOM 332 CB THR A 24 -0.458 -2.500 -8.633 1.00 0.73 C ATOM 333 OG1 THR A 24 -0.716 -3.871 -8.296 1.00 1.46 O ATOM 334 CG2 THR A 24 0.296 -2.437 -9.953 1.00 1.29 C ATOM 0 H THR A 24 1.253 -0.125 -8.349 1.00 0.51 H new ATOM 0 HA THR A 24 -0.243 -1.912 -6.572 1.00 0.58 H new ATOM 0 HB THR A 24 -1.402 -1.968 -8.750 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.052 -4.239 -7.810 1.00 1.46 H new ATOM 0 HG21 THR A 24 -0.285 -2.937 -10.728 1.00 1.29 H new ATOM 0 HG22 THR A 24 0.453 -1.395 -10.233 1.00 1.29 H new ATOM 0 HG23 THR A 24 1.260 -2.933 -9.845 1.00 1.29 H new ATOM 342 N GLU A 25 2.750 -1.666 -7.318 1.00 0.52 N ATOM 343 CA GLU A 25 4.113 -2.174 -7.178 1.00 0.58 C ATOM 344 C GLU A 25 4.922 -1.275 -6.253 1.00 0.53 C ATOM 345 O GLU A 25 4.430 -0.249 -5.781 1.00 0.61 O ATOM 346 CB GLU A 25 4.809 -2.206 -8.540 1.00 0.75 C ATOM 347 CG GLU A 25 4.053 -2.967 -9.611 1.00 0.99 C ATOM 348 CD GLU A 25 4.537 -2.621 -11.000 1.00 1.49 C ATOM 349 OE1 GLU A 25 3.994 -1.673 -11.607 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.455 -3.306 -11.497 1.00 1.72 O ATOM 0 H GLU A 25 2.691 -0.654 -7.430 1.00 0.52 H new ATOM 0 HA GLU A 25 4.054 -3.180 -6.763 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.964 -1.182 -8.880 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.795 -2.655 -8.420 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.167 -4.038 -9.444 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.989 -2.744 -9.532 1.00 0.99 H new ATOM 357 N ASP A 26 6.159 -1.666 -5.991 1.00 0.52 N ATOM 358 CA ASP A 26 7.113 -0.776 -5.354 1.00 0.58 C ATOM 359 C ASP A 26 7.452 0.350 -6.326 1.00 0.47 C ATOM 360 O ASP A 26 7.969 0.110 -7.416 1.00 0.51 O ATOM 361 CB ASP A 26 8.372 -1.536 -4.909 1.00 0.76 C ATOM 362 CG ASP A 26 8.994 -2.370 -6.013 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.473 -3.464 -6.303 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.001 -1.927 -6.604 1.00 1.08 O ATOM 0 H ASP A 26 6.524 -2.593 -6.210 1.00 0.52 H new ATOM 0 HA ASP A 26 6.672 -0.352 -4.452 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.109 -0.821 -4.545 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.118 -2.186 -4.072 1.00 0.76 H new ATOM 369 N CYS A 27 7.116 1.573 -5.933 1.00 0.45 N ATOM 370 CA CYS A 27 7.164 2.720 -6.832 1.00 0.51 C ATOM 371 C CYS A 27 8.561 2.979 -7.410 1.00 0.52 C ATOM 372 O CYS A 27 8.695 3.515 -8.510 1.00 0.64 O ATOM 373 CB CYS A 27 6.672 3.970 -6.106 1.00 0.60 C ATOM 374 SG CYS A 27 7.912 4.736 -5.038 1.00 0.99 S ATOM 0 H CYS A 27 6.804 1.797 -4.988 1.00 0.45 H new ATOM 0 HA CYS A 27 6.511 2.484 -7.672 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.342 4.701 -6.845 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.801 3.709 -5.505 1.00 0.60 H new ATOM 0 HG CYS A 27 8.593 3.810 -4.431 1.00 0.99 H new ATOM 379 N GLY A 28 9.596 2.600 -6.668 1.00 0.47 N ATOM 380 CA GLY A 28 10.952 2.863 -7.109 1.00 0.61 C ATOM 381 C GLY A 28 11.411 4.279 -6.800 1.00 0.70 C ATOM 382 O GLY A 28 12.363 4.769 -7.402 1.00 0.88 O ATOM 0 H GLY A 28 9.520 2.117 -5.773 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.628 2.155 -6.630 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.019 2.691 -8.183 1.00 0.61 H new ATOM 386 N ALA A 29 10.741 4.938 -5.856 1.00 0.65 N ATOM 387 CA ALA A 29 11.111 6.298 -5.470 1.00 0.81 C ATOM 388 C ALA A 29 11.367 6.446 -3.964 1.00 0.73 C ATOM 389 O ALA A 29 11.821 7.501 -3.521 1.00 0.96 O ATOM 390 CB ALA A 29 10.038 7.279 -5.916 1.00 1.05 C ATOM 0 H ALA A 29 9.944 4.555 -5.347 1.00 0.65 H new ATOM 0 HA ALA A 29 12.051 6.523 -5.973 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.324 8.289 -5.623 1.00 1.05 H new ATOM 0 HB2 ALA A 29 9.930 7.232 -7.000 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.090 7.020 -5.445 1.00 1.05 H new ATOM 396 N CYS A 30 11.098 5.408 -3.168 1.00 0.53 N ATOM 397 CA CYS A 30 11.332 5.504 -1.726 1.00 0.54 C ATOM 398 C CYS A 30 12.674 4.891 -1.402 1.00 0.47 C ATOM 399 O CYS A 30 12.951 3.769 -1.817 1.00 0.45 O ATOM 400 CB CYS A 30 10.280 4.747 -0.912 1.00 0.67 C ATOM 401 SG CYS A 30 8.574 5.007 -1.403 1.00 0.78 S ATOM 0 H CYS A 30 10.727 4.513 -3.487 1.00 0.53 H new ATOM 0 HA CYS A 30 11.287 6.561 -1.465 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.498 3.681 -0.975 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.384 5.032 0.135 1.00 0.67 H new ATOM 0 HG CYS A 30 8.479 4.931 -2.697 1.00 0.78 H new ATOM 406 N SER A 31 13.490 5.609 -0.647 1.00 0.63 N ATOM 407 CA SER A 31 14.744 5.069 -0.147 1.00 0.74 C ATOM 408 C SER A 31 14.516 3.735 0.575 1.00 0.66 C ATOM 409 O SER A 31 15.431 2.929 0.712 1.00 0.74 O ATOM 410 CB SER A 31 15.414 6.088 0.772 1.00 1.00 C ATOM 411 OG SER A 31 14.448 6.801 1.529 1.00 1.64 O ATOM 0 H SER A 31 13.305 6.572 -0.366 1.00 0.63 H new ATOM 0 HA SER A 31 15.406 4.873 -0.990 1.00 0.74 H new ATOM 0 HB2 SER A 31 16.104 5.578 1.444 1.00 1.00 H new ATOM 0 HB3 SER A 31 16.004 6.786 0.178 1.00 1.00 H new ATOM 0 HG SER A 31 14.900 7.447 2.111 1.00 1.64 H new ATOM 417 N THR A 32 13.283 3.521 1.035 1.00 0.59 N ATOM 418 CA THR A 32 12.890 2.257 1.636 1.00 0.62 C ATOM 419 C THR A 32 12.618 1.184 0.569 1.00 0.56 C ATOM 420 O THR A 32 13.226 0.115 0.593 1.00 0.69 O ATOM 421 CB THR A 32 11.632 2.434 2.510 1.00 0.69 C ATOM 422 OG1 THR A 32 11.823 3.520 3.424 1.00 1.07 O ATOM 423 CG2 THR A 32 11.330 1.166 3.290 1.00 0.90 C ATOM 0 H THR A 32 12.537 4.216 1.000 1.00 0.59 H new ATOM 0 HA THR A 32 13.722 1.927 2.258 1.00 0.62 H new ATOM 0 HB THR A 32 10.789 2.649 1.853 1.00 0.69 H new ATOM 0 HG1 THR A 32 11.020 3.629 3.975 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.438 1.317 3.898 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.160 0.343 2.595 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.174 0.927 3.937 1.00 0.90 H new ATOM 431 N CYS A 33 11.713 1.466 -0.377 1.00 0.43 N ATOM 432 CA CYS A 33 11.322 0.457 -1.363 1.00 0.53 C ATOM 433 C CYS A 33 12.467 0.152 -2.338 1.00 0.58 C ATOM 434 O CYS A 33 12.452 -0.871 -3.020 1.00 0.70 O ATOM 435 CB CYS A 33 10.012 0.840 -2.100 1.00 0.63 C ATOM 436 SG CYS A 33 10.090 2.226 -3.270 1.00 0.62 S ATOM 0 H CYS A 33 11.247 2.368 -0.478 1.00 0.43 H new ATOM 0 HA CYS A 33 11.112 -0.463 -0.818 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.660 -0.039 -2.641 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.258 1.075 -1.348 1.00 0.63 H new ATOM 0 HG CYS A 33 9.410 3.229 -2.800 1.00 0.62 H new ATOM 441 N LEU A 34 13.468 1.029 -2.377 1.00 0.55 N ATOM 442 CA LEU A 34 14.652 0.823 -3.216 1.00 0.69 C ATOM 443 C LEU A 34 15.613 -0.189 -2.601 1.00 0.81 C ATOM 444 O LEU A 34 16.513 -0.686 -3.279 1.00 0.97 O ATOM 445 CB LEU A 34 15.392 2.145 -3.450 1.00 0.69 C ATOM 446 CG LEU A 34 14.956 2.939 -4.683 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.462 3.168 -4.675 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.692 4.268 -4.748 1.00 1.14 C ATOM 0 H LEU A 34 13.485 1.893 -1.836 1.00 0.55 H new ATOM 0 HA LEU A 34 14.299 0.430 -4.169 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.261 2.775 -2.570 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.458 1.934 -3.535 1.00 0.69 H new ATOM 0 HG LEU A 34 15.209 2.355 -5.568 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.176 3.734 -5.561 1.00 1.09 H new ATOM 0 HD12 LEU A 34 12.947 2.208 -4.676 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.184 3.727 -3.782 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.370 4.820 -5.631 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.469 4.851 -3.855 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.765 4.087 -4.805 1.00 1.14 H new ATOM 460 N LEU A 35 15.426 -0.496 -1.322 1.00 0.82 N ATOM 461 CA LEU A 35 16.339 -1.385 -0.609 1.00 1.01 C ATOM 462 C LEU A 35 16.075 -2.847 -0.948 1.00 1.17 C ATOM 463 O LEU A 35 16.853 -3.729 -0.579 1.00 1.41 O ATOM 464 CB LEU A 35 16.224 -1.178 0.903 1.00 1.08 C ATOM 465 CG LEU A 35 16.597 0.217 1.408 1.00 1.08 C ATOM 466 CD1 LEU A 35 16.390 0.312 2.911 1.00 1.26 C ATOM 467 CD2 LEU A 35 18.036 0.554 1.048 1.00 1.20 C ATOM 0 H LEU A 35 14.653 -0.144 -0.758 1.00 0.82 H new ATOM 0 HA LEU A 35 17.350 -1.136 -0.930 1.00 1.01 H new ATOM 0 HB2 LEU A 35 15.199 -1.392 1.204 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.862 -1.908 1.401 1.00 1.08 H new ATOM 0 HG LEU A 35 15.944 0.941 0.921 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.660 1.311 3.253 1.00 1.26 H new ATOM 0 HD12 LEU A 35 15.344 0.118 3.147 1.00 1.26 H new ATOM 0 HD13 LEU A 35 17.017 -0.425 3.412 1.00 1.26 H new ATOM 0 HD21 LEU A 35 18.280 1.550 1.417 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.705 -0.175 1.504 1.00 1.20 H new ATOM 0 HD23 LEU A 35 18.156 0.529 -0.035 1.00 1.20 H new ATOM 653 N LYS A 48 7.792 -0.656 4.213 1.00 0.93 N ATOM 654 CA LYS A 48 6.858 -0.597 3.099 1.00 0.80 C ATOM 655 C LYS A 48 7.125 0.623 2.229 1.00 0.65 C ATOM 656 O LYS A 48 7.513 1.681 2.723 1.00 0.71 O ATOM 657 CB LYS A 48 5.415 -0.543 3.606 1.00 1.03 C ATOM 658 CG LYS A 48 4.953 -1.803 4.319 1.00 1.44 C ATOM 659 CD LYS A 48 3.489 -1.695 4.717 1.00 1.97 C ATOM 660 CE LYS A 48 2.986 -2.968 5.375 1.00 2.35 C ATOM 661 NZ LYS A 48 1.552 -2.865 5.749 1.00 2.76 N ATOM 0 HA LYS A 48 7.000 -1.499 2.504 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.313 0.303 4.286 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.753 -0.355 2.761 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.095 -2.666 3.669 1.00 1.44 H new ATOM 0 HG3 LYS A 48 5.564 -1.969 5.206 1.00 1.44 H new ATOM 0 HD2 LYS A 48 3.360 -0.857 5.402 1.00 1.97 H new ATOM 0 HD3 LYS A 48 2.887 -1.481 3.834 1.00 1.97 H new ATOM 0 HE2 LYS A 48 3.125 -3.808 4.695 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.580 -3.177 6.265 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 1.245 -3.753 6.195 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 1.423 -2.079 6.418 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 0.982 -2.691 4.896 1.00 2.76 H new ATOM 675 N CYS A 49 6.944 0.453 0.924 1.00 0.54 N ATOM 676 CA CYS A 49 6.950 1.565 -0.012 1.00 0.48 C ATOM 677 C CYS A 49 5.930 2.615 0.433 1.00 0.49 C ATOM 678 O CYS A 49 4.781 2.290 0.728 1.00 0.51 O ATOM 679 CB CYS A 49 6.638 1.040 -1.422 1.00 0.45 C ATOM 680 SG CYS A 49 6.314 2.305 -2.674 1.00 0.57 S ATOM 0 H CYS A 49 6.790 -0.457 0.489 1.00 0.54 H new ATOM 0 HA CYS A 49 7.932 2.038 -0.031 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.477 0.430 -1.757 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.770 0.383 -1.362 1.00 0.45 H new ATOM 0 HG CYS A 49 7.020 3.365 -2.413 1.00 0.57 H new ATOM 685 N GLU A 50 6.361 3.871 0.483 1.00 0.56 N ATOM 686 CA GLU A 50 5.531 4.960 0.993 1.00 0.66 C ATOM 687 C GLU A 50 4.308 5.206 0.113 1.00 0.61 C ATOM 688 O GLU A 50 3.375 5.895 0.515 1.00 0.71 O ATOM 689 CB GLU A 50 6.365 6.235 1.106 1.00 0.83 C ATOM 690 CG GLU A 50 7.586 6.076 1.998 1.00 0.95 C ATOM 691 CD GLU A 50 8.420 7.336 2.080 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.113 8.203 2.927 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.390 7.464 1.303 1.00 1.91 O ATOM 0 H GLU A 50 7.288 4.163 0.174 1.00 0.56 H new ATOM 0 HA GLU A 50 5.169 4.670 1.979 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.688 6.540 0.110 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.739 7.037 1.497 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.264 5.793 3.000 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.203 5.261 1.620 1.00 0.95 H new ATOM 700 N ARG A 51 4.316 4.647 -1.089 1.00 0.56 N ATOM 701 CA ARG A 51 3.165 4.738 -1.974 1.00 0.61 C ATOM 702 C ARG A 51 2.343 3.455 -1.913 1.00 0.53 C ATOM 703 O ARG A 51 1.791 3.000 -2.914 1.00 0.65 O ATOM 704 CB ARG A 51 3.598 5.038 -3.408 1.00 0.74 C ATOM 705 CG ARG A 51 4.284 6.387 -3.559 1.00 0.90 C ATOM 706 CD ARG A 51 3.329 7.535 -3.276 1.00 1.18 C ATOM 707 NE ARG A 51 3.966 8.839 -3.454 1.00 1.63 N ATOM 708 CZ ARG A 51 3.447 9.990 -3.026 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.287 10.002 -2.380 1.00 2.32 N ATOM 710 NH2 ARG A 51 4.090 11.129 -3.245 1.00 3.10 N ATOM 0 H ARG A 51 5.105 4.127 -1.472 1.00 0.56 H new ATOM 0 HA ARG A 51 2.540 5.564 -1.635 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.275 4.254 -3.747 1.00 0.74 H new ATOM 0 HB3 ARG A 51 2.724 5.008 -4.058 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.133 6.443 -2.877 1.00 0.90 H new ATOM 0 HG3 ARG A 51 4.680 6.483 -4.570 1.00 0.90 H new ATOM 0 HD2 ARG A 51 2.467 7.460 -3.939 1.00 1.18 H new ATOM 0 HD3 ARG A 51 2.955 7.451 -2.256 1.00 1.18 H new ATOM 0 HE ARG A 51 4.864 8.870 -3.936 1.00 1.63 H new ATOM 0 HH11 ARG A 51 1.789 9.128 -2.209 1.00 2.32 H new ATOM 0 HH12 ARG A 51 1.894 10.885 -2.054 1.00 2.32 H new ATOM 0 HH21 ARG A 51 4.981 11.124 -3.741 1.00 3.10 H new ATOM 0 HH22 ARG A 51 3.693 12.010 -2.918 1.00 3.10 H new ATOM 724 N ARG A 52 2.303 2.854 -0.734 1.00 0.44 N ATOM 725 CA ARG A 52 1.435 1.711 -0.483 1.00 0.47 C ATOM 726 C ARG A 52 0.433 2.066 0.607 1.00 0.47 C ATOM 727 O ARG A 52 -0.622 1.449 0.734 1.00 0.63 O ATOM 728 CB ARG A 52 2.259 0.487 -0.067 1.00 0.55 C ATOM 729 CG ARG A 52 3.326 0.092 -1.080 1.00 0.65 C ATOM 730 CD ARG A 52 2.755 -0.666 -2.270 1.00 0.85 C ATOM 731 NE ARG A 52 1.712 0.079 -2.964 1.00 0.91 N ATOM 732 CZ ARG A 52 0.698 -0.497 -3.594 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.633 -1.820 -3.685 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.248 0.247 -4.144 1.00 1.74 N ATOM 0 H ARG A 52 2.864 3.140 0.069 1.00 0.44 H new ATOM 0 HA ARG A 52 0.900 1.464 -1.400 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.738 0.691 0.891 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.587 -0.357 0.087 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.833 0.989 -1.435 1.00 0.65 H new ATOM 0 HG3 ARG A 52 4.077 -0.525 -0.588 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.559 -0.895 -2.970 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.349 -1.618 -1.928 1.00 0.85 H new ATOM 0 HE ARG A 52 1.765 1.098 -2.965 1.00 0.91 H new ATOM 0 HH11 ARG A 52 1.365 -2.396 -3.269 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -0.149 -2.260 -4.170 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -0.197 1.264 -4.083 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.028 -0.196 -4.629 1.00 1.74 H new ATOM 748 N ARG A 53 0.786 3.070 1.398 1.00 0.47 N ATOM 749 CA ARG A 53 -0.092 3.568 2.445 1.00 0.53 C ATOM 750 C ARG A 53 -0.992 4.661 1.886 1.00 0.44 C ATOM 751 O ARG A 53 -0.501 5.639 1.328 1.00 0.45 O ATOM 752 CB ARG A 53 0.729 4.111 3.615 1.00 0.68 C ATOM 753 CG ARG A 53 1.712 3.102 4.185 1.00 1.16 C ATOM 754 CD ARG A 53 2.435 3.653 5.402 1.00 1.17 C ATOM 755 NE ARG A 53 1.517 3.951 6.501 1.00 1.68 N ATOM 756 CZ ARG A 53 1.904 4.197 7.750 1.00 2.02 C ATOM 757 NH1 ARG A 53 3.194 4.203 8.061 1.00 1.82 N ATOM 758 NH2 ARG A 53 0.996 4.440 8.688 1.00 2.90 N ATOM 0 H ARG A 53 1.680 3.557 1.333 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.710 2.746 2.807 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.277 4.994 3.285 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.051 4.433 4.406 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.181 2.190 4.458 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.440 2.830 3.421 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.179 2.931 5.738 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.973 4.559 5.124 1.00 1.17 H new ATOM 0 HE ARG A 53 0.518 3.972 6.297 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.893 4.019 7.341 1.00 1.82 H new ATOM 0 HH12 ARG A 53 3.487 4.392 9.020 1.00 1.82 H new ATOM 0 HH21 ARG A 53 0.004 4.438 8.450 1.00 2.90 H new ATOM 0 HH22 ARG A 53 1.290 4.629 9.646 1.00 2.90 H new ATOM 772 N CYS A 54 -2.302 4.470 1.995 1.00 0.46 N ATOM 773 CA CYS A 54 -3.265 5.478 1.564 1.00 0.46 C ATOM 774 C CYS A 54 -2.968 6.828 2.227 1.00 0.52 C ATOM 775 O CYS A 54 -3.058 6.960 3.447 1.00 0.69 O ATOM 776 CB CYS A 54 -4.688 5.021 1.897 1.00 0.59 C ATOM 777 SG CYS A 54 -5.987 6.075 1.210 1.00 0.64 S ATOM 0 H CYS A 54 -2.723 3.624 2.379 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.179 5.602 0.485 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.827 4.005 1.527 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.801 4.984 2.980 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.277 5.677 0.007 1.00 0.64 H new ATOM 782 N LEU A 55 -2.610 7.825 1.419 1.00 0.51 N ATOM 783 CA LEU A 55 -2.265 9.149 1.940 1.00 0.64 C ATOM 784 C LEU A 55 -3.516 9.938 2.308 1.00 0.78 C ATOM 785 O LEU A 55 -3.437 10.981 2.953 1.00 0.97 O ATOM 786 CB LEU A 55 -1.437 9.952 0.922 1.00 0.72 C ATOM 787 CG LEU A 55 -0.025 9.428 0.624 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.704 9.067 1.910 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.067 8.242 -0.327 1.00 1.07 C ATOM 0 H LEU A 55 -2.551 7.743 0.404 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.666 8.993 2.837 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -1.992 9.990 -0.015 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.352 10.977 1.284 1.00 0.72 H new ATOM 0 HG LEU A 55 0.529 10.228 0.134 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.702 8.698 1.672 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.785 9.951 2.543 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.148 8.293 2.438 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.948 7.893 -0.519 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.649 7.437 0.121 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.530 8.545 -1.266 1.00 1.07 H new ATOM 801 N ARG A 56 -4.667 9.434 1.891 1.00 0.86 N ATOM 802 CA ARG A 56 -5.939 10.078 2.153 1.00 1.10 C ATOM 803 C ARG A 56 -6.977 9.031 2.510 1.00 1.27 C ATOM 804 O ARG A 56 -7.906 8.772 1.741 1.00 1.87 O ATOM 805 CB ARG A 56 -6.403 10.875 0.939 1.00 1.24 C ATOM 806 CG ARG A 56 -5.636 12.166 0.719 1.00 1.28 C ATOM 807 CD ARG A 56 -5.705 13.084 1.930 1.00 1.54 C ATOM 808 NE ARG A 56 -7.081 13.338 2.360 1.00 1.89 N ATOM 809 CZ ARG A 56 -7.405 13.863 3.542 1.00 2.58 C ATOM 810 NH1 ARG A 56 -6.452 14.240 4.388 1.00 2.98 N ATOM 811 NH2 ARG A 56 -8.681 14.027 3.873 1.00 3.38 N ATOM 0 H ARG A 56 -4.743 8.566 1.361 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.814 10.767 2.988 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.308 10.252 0.050 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.462 11.108 1.053 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -4.594 11.935 0.498 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -6.039 12.683 -0.151 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -5.147 12.638 2.753 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -5.221 14.031 1.693 1.00 1.54 H new ATOM 0 HE ARG A 56 -7.836 13.099 1.718 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -5.471 14.128 4.134 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -6.702 14.641 5.292 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -9.416 13.751 3.222 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -8.926 14.429 4.778 1.00 3.38 H new ATOM 825 N ILE A 57 -6.780 8.402 3.660 1.00 1.08 N ATOM 826 CA ILE A 57 -7.674 7.354 4.135 1.00 1.25 C ATOM 827 C ILE A 57 -9.103 7.868 4.265 1.00 1.56 C ATOM 828 O ILE A 57 -9.383 8.778 5.045 1.00 1.90 O ATOM 829 CB ILE A 57 -7.212 6.784 5.497 1.00 1.42 C ATOM 830 CG1 ILE A 57 -5.821 6.153 5.368 1.00 1.57 C ATOM 831 CG2 ILE A 57 -8.214 5.758 6.013 1.00 1.61 C ATOM 832 CD1 ILE A 57 -5.265 5.631 6.677 1.00 2.03 C ATOM 0 H ILE A 57 -6.001 8.602 4.287 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.645 6.556 3.393 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.156 7.604 6.213 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.869 5.333 4.651 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -5.132 6.893 4.960 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -7.873 5.367 6.972 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -9.187 6.232 6.139 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.299 4.940 5.297 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -4.279 5.199 6.507 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -5.184 6.451 7.391 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -5.932 4.867 7.077 1.00 2.03 H new