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 -36:sc= 0.803 USER MOD Set 1.2: A 30 CYS SG : rot 45:sc= 1.5 USER MOD Set 1.3: A 33 CYS SG : rot -108:sc= 1.38 USER MOD Set 1.4: A 49 CYS SG : rot 29:sc= 1.33 USER MOD Set 2.1: A 15 CYS SG : rot -35:sc= 2.49 USER MOD Set 2.2: A 18 CYS SG : rot -123:sc= 0.96 USER MOD Set 2.3: A 21 CYS SG : rot 89:sc= 1.44 USER MOD Set 2.4: A 54 CYS SG : rot 130:sc= 0.0789 USER MOD Single : A 22 GLN : amide:sc= 0.609 K(o=0.61,f=-0.63) 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 109:sc= 1.26 USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= -0.0196 (180deg=-0.235) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.876 3.874 -0.839 1.00 1.51 N ATOM 224 CA CYS A 15 -9.806 4.814 -1.457 1.00 1.58 C ATOM 225 C CYS A 15 -9.860 4.628 -2.975 1.00 1.54 C ATOM 226 O CYS A 15 -10.860 4.944 -3.614 1.00 1.81 O ATOM 227 CB CYS A 15 -9.415 6.259 -1.131 1.00 1.49 C ATOM 228 SG CYS A 15 -7.956 6.859 -2.021 1.00 1.54 S ATOM 0 HA CYS A 15 -10.795 4.609 -1.047 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.258 6.911 -1.359 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -9.231 6.340 -0.060 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.109 5.885 -2.172 1.00 1.54 H new ATOM 233 N GLY A 16 -8.769 4.121 -3.545 1.00 1.34 N ATOM 234 CA GLY A 16 -8.700 3.928 -4.983 1.00 1.36 C ATOM 235 C GLY A 16 -8.411 5.209 -5.744 1.00 1.23 C ATOM 236 O GLY A 16 -8.180 5.178 -6.950 1.00 1.31 O ATOM 0 H GLY A 16 -7.931 3.840 -3.035 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.924 3.196 -5.208 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.644 3.510 -5.333 1.00 1.36 H new ATOM 240 N GLU A 17 -8.397 6.336 -5.041 1.00 1.13 N ATOM 241 CA GLU A 17 -8.267 7.633 -5.692 1.00 1.11 C ATOM 242 C GLU A 17 -6.896 8.264 -5.452 1.00 0.93 C ATOM 243 O GLU A 17 -6.362 8.939 -6.327 1.00 0.95 O ATOM 244 CB GLU A 17 -9.363 8.577 -5.201 1.00 1.32 C ATOM 245 CG GLU A 17 -10.767 8.020 -5.370 1.00 1.55 C ATOM 246 CD GLU A 17 -11.836 9.013 -4.975 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.167 9.096 -3.771 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.355 9.717 -5.868 1.00 2.12 O ATOM 0 H GLU A 17 -8.474 6.377 -4.025 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.372 7.470 -6.765 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.194 8.800 -4.147 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.288 9.520 -5.742 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.915 7.726 -6.409 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.872 7.119 -4.766 1.00 1.55 H new ATOM 255 N CYS A 18 -6.317 8.040 -4.276 1.00 0.84 N ATOM 256 CA CYS A 18 -5.038 8.662 -3.949 1.00 0.76 C ATOM 257 C CYS A 18 -3.894 7.929 -4.642 1.00 0.59 C ATOM 258 O CYS A 18 -4.044 6.763 -5.016 1.00 0.55 O ATOM 259 CB CYS A 18 -4.802 8.698 -2.432 1.00 0.84 C ATOM 260 SG CYS A 18 -4.254 7.132 -1.706 1.00 1.26 S ATOM 0 H CYS A 18 -6.705 7.443 -3.545 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.070 9.690 -4.309 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.057 9.463 -2.213 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.727 9.004 -1.943 1.00 0.84 H new ATOM 0 HG CYS A 18 -5.082 6.774 -0.770 1.00 1.26 H new ATOM 265 N ALA A 19 -2.773 8.629 -4.809 1.00 0.62 N ATOM 266 CA ALA A 19 -1.604 8.108 -5.520 1.00 0.59 C ATOM 267 C ALA A 19 -1.269 6.673 -5.123 1.00 0.46 C ATOM 268 O ALA A 19 -1.245 5.786 -5.971 1.00 0.49 O ATOM 269 CB ALA A 19 -0.406 9.012 -5.274 1.00 0.74 C ATOM 0 H ALA A 19 -2.648 9.577 -4.454 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.848 8.096 -6.582 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.461 8.620 -5.805 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.628 10.017 -5.634 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.191 9.049 -4.206 1.00 0.74 H new ATOM 275 N ALA A 20 -1.028 6.456 -3.835 1.00 0.37 N ATOM 276 CA ALA A 20 -0.659 5.139 -3.314 1.00 0.32 C ATOM 277 C ALA A 20 -1.657 4.043 -3.699 1.00 0.29 C ATOM 278 O ALA A 20 -1.275 2.893 -3.883 1.00 0.35 O ATOM 279 CB ALA A 20 -0.516 5.203 -1.807 1.00 0.36 C ATOM 0 H ALA A 20 -1.082 7.184 -3.122 1.00 0.37 H new ATOM 0 HA ALA A 20 0.294 4.872 -3.770 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.241 4.220 -1.425 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.259 5.923 -1.545 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.463 5.512 -1.364 1.00 0.36 H new ATOM 285 N CYS A 21 -2.930 4.397 -3.817 1.00 0.32 N ATOM 286 CA CYS A 21 -3.951 3.427 -4.206 1.00 0.42 C ATOM 287 C CYS A 21 -3.835 3.065 -5.684 1.00 0.47 C ATOM 288 O CYS A 21 -4.286 2.003 -6.112 1.00 0.59 O ATOM 289 CB CYS A 21 -5.352 3.956 -3.904 1.00 0.53 C ATOM 290 SG CYS A 21 -5.862 3.773 -2.179 1.00 0.64 S ATOM 0 H CYS A 21 -3.281 5.340 -3.651 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.785 2.525 -3.617 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.395 5.011 -4.173 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.069 3.436 -4.539 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.487 4.818 -1.502 1.00 0.64 H new ATOM 295 N GLN A 22 -3.230 3.953 -6.457 1.00 0.49 N ATOM 296 CA GLN A 22 -3.032 3.720 -7.878 1.00 0.62 C ATOM 297 C GLN A 22 -1.742 2.947 -8.104 1.00 0.56 C ATOM 298 O GLN A 22 -1.591 2.234 -9.097 1.00 0.63 O ATOM 299 CB GLN A 22 -3.000 5.048 -8.633 1.00 0.78 C ATOM 300 CG GLN A 22 -4.265 5.876 -8.462 1.00 0.91 C ATOM 301 CD GLN A 22 -4.194 7.200 -9.192 1.00 1.45 C ATOM 302 OE1 GLN A 22 -3.527 7.320 -10.220 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.879 8.206 -8.671 1.00 1.87 N ATOM 0 H GLN A 22 -2.866 4.845 -6.122 1.00 0.49 H new ATOM 0 HA GLN A 22 -3.865 3.128 -8.258 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.145 5.631 -8.290 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.846 4.850 -9.694 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.120 5.308 -8.829 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.435 6.058 -7.401 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.420 8.067 -7.818 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.866 9.120 -9.123 1.00 1.87 H new ATOM 312 N VAL A 23 -0.821 3.091 -7.167 1.00 0.48 N ATOM 313 CA VAL A 23 0.438 2.370 -7.198 1.00 0.48 C ATOM 314 C VAL A 23 0.204 0.917 -6.796 1.00 0.49 C ATOM 315 O VAL A 23 -0.306 0.643 -5.716 1.00 0.85 O ATOM 316 CB VAL A 23 1.455 3.022 -6.241 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.833 2.407 -6.395 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.512 4.521 -6.473 1.00 0.55 C ATOM 0 H VAL A 23 -0.926 3.711 -6.364 1.00 0.48 H new ATOM 0 HA VAL A 23 0.841 2.406 -8.210 1.00 0.48 H new ATOM 0 HB VAL A 23 1.121 2.837 -5.220 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.526 2.890 -5.706 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.783 1.341 -6.172 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.182 2.548 -7.418 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.234 4.968 -5.790 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.815 4.719 -7.501 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.528 4.954 -6.295 1.00 0.55 H new ATOM 328 N THR A 24 0.561 -0.009 -7.667 1.00 0.51 N ATOM 329 CA THR A 24 0.268 -1.414 -7.433 1.00 0.58 C ATOM 330 C THR A 24 1.483 -2.158 -6.869 1.00 0.54 C ATOM 331 O THR A 24 1.340 -3.157 -6.160 1.00 0.65 O ATOM 332 CB THR A 24 -0.193 -2.089 -8.738 1.00 0.73 C ATOM 333 OG1 THR A 24 -1.155 -1.250 -9.393 1.00 1.46 O ATOM 334 CG2 THR A 24 -0.813 -3.449 -8.461 1.00 1.29 C ATOM 0 H THR A 24 1.052 0.184 -8.540 1.00 0.51 H new ATOM 0 HA THR A 24 -0.533 -1.463 -6.695 1.00 0.58 H new ATOM 0 HB THR A 24 0.677 -2.233 -9.378 1.00 0.73 H new ATOM 0 HG1 THR A 24 -1.449 -1.677 -10.225 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.129 -3.903 -9.400 1.00 1.29 H new ATOM 0 HG22 THR A 24 -0.078 -4.092 -7.977 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.677 -3.329 -7.807 1.00 1.29 H new ATOM 342 N GLU A 25 2.673 -1.657 -7.173 1.00 0.52 N ATOM 343 CA GLU A 25 3.908 -2.287 -6.721 1.00 0.58 C ATOM 344 C GLU A 25 4.776 -1.283 -5.987 1.00 0.53 C ATOM 345 O GLU A 25 4.352 -0.163 -5.706 1.00 0.61 O ATOM 346 CB GLU A 25 4.700 -2.841 -7.908 1.00 0.75 C ATOM 347 CG GLU A 25 3.923 -3.794 -8.796 1.00 0.99 C ATOM 348 CD GLU A 25 4.747 -4.261 -9.975 1.00 1.49 C ATOM 349 OE1 GLU A 25 5.177 -3.408 -10.776 1.00 1.88 O ATOM 350 OE2 GLU A 25 4.975 -5.482 -10.109 1.00 1.72 O ATOM 0 H GLU A 25 2.810 -0.815 -7.732 1.00 0.52 H new ATOM 0 HA GLU A 25 3.637 -3.103 -6.051 1.00 0.58 H new ATOM 0 HB2 GLU A 25 5.052 -2.006 -8.514 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.583 -3.356 -7.530 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.603 -4.657 -8.211 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.020 -3.301 -9.156 1.00 0.99 H new ATOM 357 N ASP A 26 5.990 -1.695 -5.673 1.00 0.52 N ATOM 358 CA ASP A 26 6.994 -0.782 -5.156 1.00 0.58 C ATOM 359 C ASP A 26 7.316 0.256 -6.226 1.00 0.47 C ATOM 360 O ASP A 26 7.781 -0.074 -7.313 1.00 0.51 O ATOM 361 CB ASP A 26 8.256 -1.541 -4.719 1.00 0.76 C ATOM 362 CG ASP A 26 8.849 -2.410 -5.812 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.232 -3.436 -6.162 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.931 -2.067 -6.335 1.00 1.08 O ATOM 0 H ASP A 26 6.306 -2.660 -5.767 1.00 0.52 H new ATOM 0 HA ASP A 26 6.604 -0.277 -4.272 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.007 -0.822 -4.390 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.015 -2.166 -3.859 1.00 0.76 H new ATOM 369 N CYS A 27 7.014 1.512 -5.921 1.00 0.45 N ATOM 370 CA CYS A 27 7.096 2.590 -6.899 1.00 0.51 C ATOM 371 C CYS A 27 8.500 2.757 -7.491 1.00 0.52 C ATOM 372 O CYS A 27 8.655 3.247 -8.608 1.00 0.64 O ATOM 373 CB CYS A 27 6.656 3.905 -6.263 1.00 0.60 C ATOM 374 SG CYS A 27 7.929 4.685 -5.248 1.00 0.99 S ATOM 0 H CYS A 27 6.707 1.811 -4.995 1.00 0.45 H new ATOM 0 HA CYS A 27 6.429 2.320 -7.718 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.358 4.597 -7.051 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.775 3.723 -5.648 1.00 0.60 H new ATOM 0 HG CYS A 27 8.618 3.768 -4.636 1.00 0.99 H new ATOM 379 N GLY A 28 9.518 2.357 -6.733 1.00 0.47 N ATOM 380 CA GLY A 28 10.886 2.511 -7.186 1.00 0.61 C ATOM 381 C GLY A 28 11.420 3.920 -6.982 1.00 0.70 C ATOM 382 O GLY A 28 12.402 4.309 -7.615 1.00 0.88 O ATOM 0 H GLY A 28 9.417 1.929 -5.813 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.522 1.805 -6.652 1.00 0.61 H new ATOM 0 HA3 GLY A 28 10.944 2.255 -8.244 1.00 0.61 H new ATOM 386 N ALA A 29 10.780 4.689 -6.102 1.00 0.65 N ATOM 387 CA ALA A 29 11.224 6.053 -5.823 1.00 0.81 C ATOM 388 C ALA A 29 11.380 6.344 -4.322 1.00 0.73 C ATOM 389 O ALA A 29 11.699 7.472 -3.946 1.00 0.96 O ATOM 390 CB ALA A 29 10.268 7.053 -6.454 1.00 1.05 C ATOM 0 H ALA A 29 9.959 4.393 -5.574 1.00 0.65 H new ATOM 0 HA ALA A 29 12.215 6.156 -6.265 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.608 8.066 -6.240 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.241 6.900 -7.533 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.269 6.911 -6.042 1.00 1.05 H new ATOM 396 N CYS A 30 11.169 5.349 -3.458 1.00 0.53 N ATOM 397 CA CYS A 30 11.373 5.564 -2.024 1.00 0.54 C ATOM 398 C CYS A 30 12.720 4.992 -1.638 1.00 0.47 C ATOM 399 O CYS A 30 13.042 3.872 -2.026 1.00 0.45 O ATOM 400 CB CYS A 30 10.318 4.861 -1.158 1.00 0.67 C ATOM 401 SG CYS A 30 8.601 5.090 -1.644 1.00 0.78 S ATOM 0 H CYS A 30 10.865 4.410 -3.716 1.00 0.53 H new ATOM 0 HA CYS A 30 11.304 6.638 -1.849 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.533 3.792 -1.158 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.432 5.209 -0.131 1.00 0.67 H new ATOM 0 HG CYS A 30 8.492 4.947 -2.931 1.00 0.78 H new ATOM 406 N SER A 31 13.492 5.742 -0.867 1.00 0.63 N ATOM 407 CA SER A 31 14.732 5.228 -0.293 1.00 0.74 C ATOM 408 C SER A 31 14.455 3.920 0.455 1.00 0.66 C ATOM 409 O SER A 31 15.354 3.106 0.669 1.00 0.74 O ATOM 410 CB SER A 31 15.345 6.268 0.652 1.00 1.00 C ATOM 411 OG SER A 31 16.662 5.905 1.037 1.00 1.64 O ATOM 0 H SER A 31 13.284 6.710 -0.622 1.00 0.63 H new ATOM 0 HA SER A 31 15.443 5.029 -1.095 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.363 7.241 0.162 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.720 6.369 1.539 1.00 1.00 H new ATOM 0 HG SER A 31 17.027 6.588 1.638 1.00 1.64 H new ATOM 417 N THR A 32 13.197 3.743 0.853 1.00 0.59 N ATOM 418 CA THR A 32 12.745 2.538 1.520 1.00 0.62 C ATOM 419 C THR A 32 12.493 1.390 0.527 1.00 0.56 C ATOM 420 O THR A 32 13.060 0.311 0.671 1.00 0.69 O ATOM 421 CB THR A 32 11.454 2.821 2.307 1.00 0.69 C ATOM 422 OG1 THR A 32 11.593 4.046 3.037 1.00 1.07 O ATOM 423 CG2 THR A 32 11.145 1.690 3.269 1.00 0.90 C ATOM 0 H THR A 32 12.464 4.439 0.718 1.00 0.59 H new ATOM 0 HA THR A 32 13.538 2.229 2.201 1.00 0.62 H new ATOM 0 HB THR A 32 10.631 2.905 1.597 1.00 0.69 H new ATOM 0 HG1 THR A 32 11.026 4.735 2.632 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.228 1.915 3.813 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.018 0.762 2.711 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.967 1.578 3.976 1.00 0.90 H new ATOM 431 N CYS A 33 11.639 1.612 -0.481 1.00 0.43 N ATOM 432 CA CYS A 33 11.283 0.537 -1.409 1.00 0.53 C ATOM 433 C CYS A 33 12.455 0.157 -2.317 1.00 0.58 C ATOM 434 O CYS A 33 12.422 -0.875 -2.982 1.00 0.70 O ATOM 435 CB CYS A 33 10.014 0.867 -2.223 1.00 0.63 C ATOM 436 SG CYS A 33 10.118 2.239 -3.408 1.00 0.62 S ATOM 0 H CYS A 33 11.191 2.508 -0.671 1.00 0.43 H new ATOM 0 HA CYS A 33 11.050 -0.337 -0.801 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.721 -0.029 -2.770 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.211 1.088 -1.520 1.00 0.63 H new ATOM 0 HG CYS A 33 9.437 3.252 -2.960 1.00 0.62 H new ATOM 441 N LEU A 34 13.489 0.991 -2.335 1.00 0.55 N ATOM 442 CA LEU A 34 14.704 0.693 -3.088 1.00 0.69 C ATOM 443 C LEU A 34 15.609 -0.272 -2.326 1.00 0.81 C ATOM 444 O LEU A 34 16.642 -0.696 -2.838 1.00 0.97 O ATOM 445 CB LEU A 34 15.467 1.980 -3.423 1.00 0.69 C ATOM 446 CG LEU A 34 15.071 2.651 -4.745 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.580 2.912 -4.799 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.838 3.950 -4.934 1.00 1.14 C ATOM 0 H LEU A 34 13.511 1.880 -1.836 1.00 0.55 H new ATOM 0 HA LEU A 34 14.402 0.212 -4.019 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.316 2.694 -2.613 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.533 1.753 -3.454 1.00 0.69 H new ATOM 0 HG LEU A 34 15.327 1.969 -5.556 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.328 3.388 -5.747 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.042 1.968 -4.713 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.295 3.568 -3.976 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.544 4.412 -5.877 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.612 4.629 -4.111 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.908 3.742 -4.950 1.00 1.14 H new ATOM 460 N LEU A 35 15.217 -0.624 -1.105 1.00 0.82 N ATOM 461 CA LEU A 35 15.997 -1.550 -0.291 1.00 1.01 C ATOM 462 C LEU A 35 15.823 -2.974 -0.802 1.00 1.17 C ATOM 463 O LEU A 35 16.812 -3.650 -1.085 1.00 1.41 O ATOM 464 CB LEU A 35 15.567 -1.461 1.177 1.00 1.08 C ATOM 465 CG LEU A 35 15.858 -0.126 1.863 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.244 -0.100 3.255 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.357 0.119 1.940 1.00 1.20 C ATOM 0 H LEU A 35 14.366 -0.283 -0.658 1.00 0.82 H new ATOM 0 HA LEU A 35 17.049 -1.276 -0.364 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.496 -1.656 1.237 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.067 -2.253 1.734 1.00 1.08 H new ATOM 0 HG LEU A 35 15.409 0.671 1.270 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.460 0.857 3.730 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.165 -0.232 3.179 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.667 -0.906 3.854 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.545 1.074 2.431 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.828 -0.682 2.511 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.774 0.141 0.933 1.00 1.20 H new ATOM 653 N LYS A 48 8.700 -1.060 3.593 1.00 0.93 N ATOM 654 CA LYS A 48 7.592 -1.011 2.653 1.00 0.80 C ATOM 655 C LYS A 48 7.598 0.294 1.869 1.00 0.65 C ATOM 656 O LYS A 48 7.864 1.362 2.427 1.00 0.71 O ATOM 657 CB LYS A 48 6.268 -1.142 3.407 1.00 1.03 C ATOM 658 CG LYS A 48 6.189 -2.371 4.298 1.00 1.44 C ATOM 659 CD LYS A 48 4.879 -2.427 5.070 1.00 1.97 C ATOM 660 CE LYS A 48 3.678 -2.554 4.145 1.00 2.35 C ATOM 661 NZ LYS A 48 3.758 -3.767 3.286 1.00 2.76 N ATOM 0 HA LYS A 48 7.704 -1.839 1.952 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.119 -0.252 4.018 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.451 -1.174 2.686 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.290 -3.269 3.688 1.00 1.44 H new ATOM 0 HG3 LYS A 48 7.024 -2.366 4.999 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.899 -3.273 5.757 1.00 1.97 H new ATOM 0 HD3 LYS A 48 4.776 -1.527 5.676 1.00 1.97 H new ATOM 0 HE2 LYS A 48 2.765 -2.591 4.740 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.612 -1.668 3.514 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 2.835 -3.936 2.837 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 4.480 -3.625 2.551 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.015 -4.589 3.869 1.00 2.76 H new ATOM 675 N CYS A 49 7.331 0.195 0.571 1.00 0.54 N ATOM 676 CA CYS A 49 7.144 1.367 -0.271 1.00 0.48 C ATOM 677 C CYS A 49 6.103 2.288 0.345 1.00 0.49 C ATOM 678 O CYS A 49 4.961 1.888 0.554 1.00 0.51 O ATOM 679 CB CYS A 49 6.715 0.943 -1.680 1.00 0.45 C ATOM 680 SG CYS A 49 6.346 2.311 -2.810 1.00 0.57 S ATOM 0 H CYS A 49 7.239 -0.693 0.078 1.00 0.54 H new ATOM 0 HA CYS A 49 8.089 1.905 -0.344 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.506 0.334 -2.117 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.832 0.309 -1.600 1.00 0.45 H new ATOM 0 HG CYS A 49 7.060 3.348 -2.484 1.00 0.57 H new ATOM 685 N GLU A 50 6.508 3.518 0.622 1.00 0.56 N ATOM 686 CA GLU A 50 5.650 4.494 1.282 1.00 0.66 C ATOM 687 C GLU A 50 4.528 4.977 0.361 1.00 0.61 C ATOM 688 O GLU A 50 3.707 5.804 0.747 1.00 0.71 O ATOM 689 CB GLU A 50 6.510 5.663 1.755 1.00 0.83 C ATOM 690 CG GLU A 50 7.561 5.239 2.770 1.00 0.95 C ATOM 691 CD GLU A 50 8.841 6.037 2.662 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.939 7.108 3.295 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.762 5.587 1.952 1.00 1.91 O ATOM 0 H GLU A 50 7.439 3.869 0.397 1.00 0.56 H new ATOM 0 HA GLU A 50 5.169 4.021 2.138 1.00 0.66 H new ATOM 0 HB2 GLU A 50 7.002 6.119 0.896 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.869 6.426 2.197 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.154 5.350 3.775 1.00 0.95 H new ATOM 0 HG3 GLU A 50 7.786 4.181 2.632 1.00 0.95 H new ATOM 700 N ARG A 51 4.500 4.456 -0.858 1.00 0.56 N ATOM 701 CA ARG A 51 3.435 4.772 -1.797 1.00 0.61 C ATOM 702 C ARG A 51 2.443 3.618 -1.872 1.00 0.53 C ATOM 703 O ARG A 51 1.899 3.321 -2.933 1.00 0.65 O ATOM 704 CB ARG A 51 3.999 5.068 -3.186 1.00 0.74 C ATOM 705 CG ARG A 51 5.099 6.117 -3.186 1.00 0.90 C ATOM 706 CD ARG A 51 4.594 7.465 -2.702 1.00 1.18 C ATOM 707 NE ARG A 51 5.686 8.412 -2.496 1.00 1.63 N ATOM 708 CZ ARG A 51 5.631 9.440 -1.652 1.00 2.18 C ATOM 709 NH1 ARG A 51 4.509 9.697 -0.990 1.00 2.32 N ATOM 710 NH2 ARG A 51 6.687 10.224 -1.486 1.00 3.10 N ATOM 0 H ARG A 51 5.204 3.812 -1.219 1.00 0.56 H new ATOM 0 HA ARG A 51 2.921 5.664 -1.440 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.389 4.145 -3.615 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.189 5.403 -3.834 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.918 5.785 -2.547 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.502 6.220 -4.193 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.892 7.873 -3.430 1.00 1.18 H new ATOM 0 HD3 ARG A 51 4.046 7.334 -1.769 1.00 1.18 H new ATOM 0 HE ARG A 51 6.544 8.278 -3.032 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.689 9.107 -1.128 1.00 2.32 H new ATOM 0 HH12 ARG A 51 4.467 10.485 -0.343 1.00 2.32 H new ATOM 0 HH21 ARG A 51 7.545 10.040 -2.006 1.00 3.10 H new ATOM 0 HH22 ARG A 51 6.641 11.011 -0.838 1.00 3.10 H new ATOM 724 N ARG A 52 2.242 2.949 -0.748 1.00 0.44 N ATOM 725 CA ARG A 52 1.245 1.890 -0.661 1.00 0.47 C ATOM 726 C ARG A 52 0.213 2.216 0.401 1.00 0.47 C ATOM 727 O ARG A 52 -0.903 1.693 0.398 1.00 0.63 O ATOM 728 CB ARG A 52 1.919 0.546 -0.376 1.00 0.55 C ATOM 729 CG ARG A 52 2.648 -0.031 -1.580 1.00 0.65 C ATOM 730 CD ARG A 52 1.697 -0.770 -2.510 1.00 0.85 C ATOM 731 NE ARG A 52 0.520 0.025 -2.855 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.725 -0.452 -2.854 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.955 -1.719 -2.529 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.740 0.336 -3.181 1.00 1.74 N ATOM 0 H ARG A 52 2.755 3.119 0.117 1.00 0.44 H new ATOM 0 HA ARG A 52 0.730 1.816 -1.619 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.627 0.669 0.443 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.165 -0.166 -0.041 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.141 0.773 -2.127 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.429 -0.712 -1.241 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.226 -1.044 -3.423 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.378 -1.698 -2.036 1.00 0.85 H new ATOM 0 HE ARG A 52 0.659 1.002 -3.112 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.178 -2.331 -2.279 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.909 -2.081 -2.529 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.569 1.309 -3.434 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.692 -0.031 -3.180 1.00 1.74 H new ATOM 748 N ARG A 53 0.597 3.106 1.292 1.00 0.47 N ATOM 749 CA ARG A 53 -0.281 3.573 2.353 1.00 0.53 C ATOM 750 C ARG A 53 -1.221 4.647 1.822 1.00 0.44 C ATOM 751 O ARG A 53 -0.783 5.695 1.346 1.00 0.45 O ATOM 752 CB ARG A 53 0.539 4.113 3.531 1.00 0.68 C ATOM 753 CG ARG A 53 1.576 5.153 3.135 1.00 1.16 C ATOM 754 CD ARG A 53 2.326 5.685 4.342 1.00 1.17 C ATOM 755 NE ARG A 53 1.458 6.466 5.222 1.00 1.68 N ATOM 756 CZ ARG A 53 1.888 7.134 6.291 1.00 2.02 C ATOM 757 NH1 ARG A 53 3.171 7.090 6.638 1.00 1.82 N ATOM 758 NH2 ARG A 53 1.031 7.845 7.013 1.00 2.90 N ATOM 0 H ARG A 53 1.526 3.528 1.304 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.877 2.732 2.707 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.140 4.551 4.263 1.00 0.68 H new ATOM 0 HB3 ARG A 53 1.043 3.281 4.022 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.283 4.713 2.432 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.085 5.978 2.619 1.00 1.16 H new ATOM 0 HD2 ARG A 53 2.754 4.852 4.900 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.158 6.306 4.008 1.00 1.17 H new ATOM 0 HE ARG A 53 0.462 6.501 5.004 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.831 6.543 6.085 1.00 1.82 H new ATOM 0 HH12 ARG A 53 3.496 7.603 7.458 1.00 1.82 H new ATOM 0 HH21 ARG A 53 0.046 7.879 6.749 1.00 2.90 H new ATOM 0 HH22 ARG A 53 1.357 8.358 7.832 1.00 2.90 H new ATOM 772 N CYS A 54 -2.511 4.354 1.868 1.00 0.46 N ATOM 773 CA CYS A 54 -3.536 5.279 1.417 1.00 0.46 C ATOM 774 C CYS A 54 -3.366 6.649 2.078 1.00 0.52 C ATOM 775 O CYS A 54 -3.393 6.763 3.300 1.00 0.69 O ATOM 776 CB CYS A 54 -4.913 4.695 1.732 1.00 0.59 C ATOM 777 SG CYS A 54 -6.301 5.633 1.062 1.00 0.64 S ATOM 0 H CYS A 54 -2.876 3.468 2.219 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.441 5.420 0.340 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.959 3.678 1.344 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -5.026 4.629 2.814 1.00 0.59 H new ATOM 0 HG CYS A 54 -7.099 4.830 0.422 1.00 0.64 H new ATOM 782 N LEU A 55 -3.188 7.684 1.264 1.00 0.51 N ATOM 783 CA LEU A 55 -3.017 9.042 1.779 1.00 0.64 C ATOM 784 C LEU A 55 -4.364 9.638 2.174 1.00 0.78 C ATOM 785 O LEU A 55 -4.442 10.755 2.684 1.00 0.97 O ATOM 786 CB LEU A 55 -2.339 9.951 0.741 1.00 0.72 C ATOM 787 CG LEU A 55 -0.918 9.552 0.311 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.066 9.186 1.517 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.947 8.414 -0.696 1.00 1.07 C ATOM 0 H LEU A 55 -3.158 7.611 0.247 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.377 8.981 2.659 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.969 9.984 -0.148 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.303 10.963 1.144 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.464 10.416 -0.174 1.00 0.82 H new ATOM 0 HD11 LEU A 55 0.934 8.908 1.185 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.000 10.042 2.189 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.521 8.346 2.042 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.073 8.154 -0.981 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.431 7.546 -0.250 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -1.503 8.725 -1.581 1.00 1.07 H new ATOM 801 N ARG A 56 -5.420 8.876 1.932 1.00 0.86 N ATOM 802 CA ARG A 56 -6.776 9.303 2.203 1.00 1.10 C ATOM 803 C ARG A 56 -7.542 8.131 2.795 1.00 1.27 C ATOM 804 O ARG A 56 -8.471 7.614 2.173 1.00 1.87 O ATOM 805 CB ARG A 56 -7.451 9.757 0.908 1.00 1.24 C ATOM 806 CG ARG A 56 -6.679 10.817 0.140 1.00 1.28 C ATOM 807 CD ARG A 56 -7.365 11.160 -1.171 1.00 1.54 C ATOM 808 NE ARG A 56 -6.513 11.970 -2.038 1.00 1.89 N ATOM 809 CZ ARG A 56 -6.872 12.389 -3.251 1.00 2.58 C ATOM 810 NH1 ARG A 56 -8.076 12.100 -3.732 1.00 2.98 N ATOM 811 NH2 ARG A 56 -6.028 13.105 -3.978 1.00 3.38 N ATOM 0 H ARG A 56 -5.355 7.937 1.539 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.767 10.138 2.903 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.595 8.890 0.263 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -8.441 10.145 1.145 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.586 11.716 0.750 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.668 10.461 -0.059 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.639 10.241 -1.688 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -8.290 11.698 -0.966 1.00 1.54 H new ATOM 0 HE ARG A 56 -5.588 12.230 -1.695 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.731 11.555 -3.172 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -8.345 12.423 -4.661 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -5.105 13.335 -3.609 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -6.301 13.427 -4.907 1.00 3.38 H new ATOM 825 N ILE A 57 -7.112 7.696 3.973 1.00 1.08 N ATOM 826 CA ILE A 57 -7.629 6.481 4.596 1.00 1.25 C ATOM 827 C ILE A 57 -9.119 6.585 4.918 1.00 1.56 C ATOM 828 O ILE A 57 -9.514 6.987 6.013 1.00 1.90 O ATOM 829 CB ILE A 57 -6.858 6.128 5.886 1.00 1.42 C ATOM 830 CG1 ILE A 57 -5.349 6.121 5.627 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.307 4.769 6.406 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.518 5.843 6.863 1.00 2.03 C ATOM 0 H ILE A 57 -6.397 8.173 4.523 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.485 5.687 3.863 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.075 6.886 6.638 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.123 5.368 4.872 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -5.056 7.086 5.213 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.758 4.528 7.316 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -8.375 4.797 6.623 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -7.110 4.008 5.651 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.460 5.854 6.600 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -4.714 6.609 7.613 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.781 4.865 7.266 1.00 2.03 H new