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 -38:sc= 1.83 USER MOD Set 1.2: A 30 CYS SG : rot 44:sc= 1.2 USER MOD Set 1.3: A 33 CYS SG : rot -111:sc= 2.05 USER MOD Set 1.4: A 49 CYS SG : rot 30:sc= 0.514 USER MOD Set 2.1: A 15 CYS SG : rot -56:sc= 2.27 USER MOD Set 2.2: A 18 CYS SG : rot -131:sc= 1.04 USER MOD Set 2.3: A 21 CYS SG : rot -161:sc= 1.42 USER MOD Set 2.4: A 54 CYS SG : rot 81:sc= -0.575 USER MOD Single : A 22 GLN : amide:sc= 0.159 K(o=0.16,f=-0.72) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00153 USER MOD Single : A 32 THR OG1 : rot 129:sc= 0.971 USER MOD Single : A 48 LYS NZ :NH3+ 173:sc=-0.00144 (180deg=-0.128) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.556 3.582 -1.081 1.00 1.51 N ATOM 224 CA CYS A 15 -9.594 4.595 -1.260 1.00 1.58 C ATOM 225 C CYS A 15 -10.026 4.713 -2.723 1.00 1.54 C ATOM 226 O CYS A 15 -11.143 5.138 -3.016 1.00 1.81 O ATOM 227 CB CYS A 15 -9.093 5.960 -0.759 1.00 1.49 C ATOM 228 SG CYS A 15 -7.741 6.685 -1.738 1.00 1.54 S ATOM 0 HA CYS A 15 -10.460 4.283 -0.676 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.931 6.657 -0.750 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.758 5.852 0.273 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.751 5.845 -1.800 1.00 1.54 H new ATOM 233 N GLY A 16 -9.133 4.331 -3.633 1.00 1.34 N ATOM 234 CA GLY A 16 -9.426 4.418 -5.052 1.00 1.36 C ATOM 235 C GLY A 16 -9.233 5.820 -5.591 1.00 1.23 C ATOM 236 O GLY A 16 -9.494 6.087 -6.763 1.00 1.31 O ATOM 0 H GLY A 16 -8.209 3.962 -3.411 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.781 3.729 -5.597 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.454 4.101 -5.229 1.00 1.36 H new ATOM 240 N GLU A 17 -8.756 6.714 -4.737 1.00 1.13 N ATOM 241 CA GLU A 17 -8.587 8.110 -5.110 1.00 1.11 C ATOM 242 C GLU A 17 -7.118 8.509 -5.151 1.00 0.93 C ATOM 243 O GLU A 17 -6.631 9.003 -6.167 1.00 0.95 O ATOM 244 CB GLU A 17 -9.333 9.004 -4.122 1.00 1.32 C ATOM 245 CG GLU A 17 -10.834 8.780 -4.116 1.00 1.55 C ATOM 246 CD GLU A 17 -11.524 9.496 -2.977 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.480 10.742 -2.943 1.00 2.12 O ATOM 248 OE2 GLU A 17 -12.119 8.817 -2.112 1.00 2.66 O ATOM 0 H GLU A 17 -8.479 6.497 -3.780 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.998 8.238 -6.111 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.943 8.828 -3.119 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.130 10.047 -4.364 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.253 9.123 -5.062 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.038 7.712 -4.045 1.00 1.55 H new ATOM 255 N CYS A 18 -6.405 8.264 -4.061 1.00 0.84 N ATOM 256 CA CYS A 18 -5.054 8.793 -3.915 1.00 0.76 C ATOM 257 C CYS A 18 -4.036 7.959 -4.692 1.00 0.59 C ATOM 258 O CYS A 18 -4.270 6.772 -4.942 1.00 0.55 O ATOM 259 CB CYS A 18 -4.660 8.849 -2.437 1.00 0.84 C ATOM 260 SG CYS A 18 -4.021 7.289 -1.786 1.00 1.26 S ATOM 0 H CYS A 18 -6.734 7.708 -3.271 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.051 9.802 -4.328 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.905 9.623 -2.302 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.530 9.146 -1.851 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.618 7.009 -0.666 1.00 1.26 H new ATOM 265 N ALA A 19 -2.927 8.592 -5.072 1.00 0.62 N ATOM 266 CA ALA A 19 -1.873 7.957 -5.866 1.00 0.59 C ATOM 267 C ALA A 19 -1.512 6.565 -5.354 1.00 0.46 C ATOM 268 O ALA A 19 -1.536 5.600 -6.111 1.00 0.49 O ATOM 269 CB ALA A 19 -0.635 8.840 -5.888 1.00 0.74 C ATOM 0 H ALA A 19 -2.732 9.565 -4.837 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.261 7.837 -6.878 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.144 8.360 -6.481 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.884 9.805 -6.329 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.276 8.989 -4.870 1.00 0.74 H new ATOM 275 N ALA A 20 -1.195 6.473 -4.066 1.00 0.37 N ATOM 276 CA ALA A 20 -0.774 5.218 -3.444 1.00 0.32 C ATOM 277 C ALA A 20 -1.743 4.068 -3.711 1.00 0.29 C ATOM 278 O ALA A 20 -1.322 2.934 -3.921 1.00 0.35 O ATOM 279 CB ALA A 20 -0.609 5.416 -1.950 1.00 0.36 C ATOM 0 H ALA A 20 -1.222 7.264 -3.423 1.00 0.37 H new ATOM 0 HA ALA A 20 0.179 4.942 -3.895 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.295 4.478 -1.491 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.146 6.181 -1.765 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.559 5.732 -1.518 1.00 0.36 H new ATOM 285 N CYS A 21 -3.035 4.352 -3.686 1.00 0.32 N ATOM 286 CA CYS A 21 -4.036 3.322 -3.928 1.00 0.42 C ATOM 287 C CYS A 21 -4.169 3.008 -5.423 1.00 0.47 C ATOM 288 O CYS A 21 -4.814 2.033 -5.806 1.00 0.59 O ATOM 289 CB CYS A 21 -5.376 3.725 -3.315 1.00 0.53 C ATOM 290 SG CYS A 21 -5.341 3.841 -1.507 1.00 0.64 S ATOM 0 H CYS A 21 -3.415 5.280 -3.502 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.705 2.405 -3.440 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.680 4.688 -3.727 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.134 2.999 -3.610 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.555 3.786 -1.045 1.00 0.64 H new ATOM 295 N GLN A 22 -3.563 3.840 -6.265 1.00 0.49 N ATOM 296 CA GLN A 22 -3.490 3.561 -7.696 1.00 0.62 C ATOM 297 C GLN A 22 -2.261 2.703 -7.971 1.00 0.56 C ATOM 298 O GLN A 22 -2.246 1.877 -8.882 1.00 0.63 O ATOM 299 CB GLN A 22 -3.390 4.851 -8.521 1.00 0.78 C ATOM 300 CG GLN A 22 -4.425 5.913 -8.184 1.00 0.91 C ATOM 301 CD GLN A 22 -5.855 5.423 -8.294 1.00 1.45 C ATOM 302 OE1 GLN A 22 -6.163 4.505 -9.054 1.00 2.02 O ATOM 303 NE2 GLN A 22 -6.746 6.060 -7.553 1.00 1.87 N ATOM 0 H GLN A 22 -3.116 4.712 -5.982 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.402 3.040 -7.987 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.396 5.277 -8.382 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.483 4.597 -9.577 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.249 6.271 -7.169 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.289 6.765 -8.850 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -6.449 6.816 -6.936 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.730 5.796 -7.599 1.00 1.87 H new ATOM 312 N VAL A 23 -1.235 2.925 -7.161 1.00 0.48 N ATOM 313 CA VAL A 23 0.016 2.189 -7.255 1.00 0.48 C ATOM 314 C VAL A 23 -0.179 0.772 -6.724 1.00 0.49 C ATOM 315 O VAL A 23 -0.874 0.574 -5.734 1.00 0.85 O ATOM 316 CB VAL A 23 1.121 2.899 -6.435 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.455 2.192 -6.573 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.252 4.355 -6.851 1.00 0.55 C ATOM 0 H VAL A 23 -1.248 3.623 -6.418 1.00 0.48 H new ATOM 0 HA VAL A 23 0.320 2.149 -8.301 1.00 0.48 H new ATOM 0 HB VAL A 23 0.825 2.860 -5.387 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.208 2.717 -5.985 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.363 1.167 -6.213 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.755 2.183 -7.621 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.034 4.833 -6.261 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.510 4.409 -7.909 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.305 4.868 -6.682 1.00 0.55 H new ATOM 328 N THR A 24 0.410 -0.212 -7.388 1.00 0.51 N ATOM 329 CA THR A 24 0.255 -1.595 -6.965 1.00 0.58 C ATOM 330 C THR A 24 1.583 -2.206 -6.525 1.00 0.54 C ATOM 331 O THR A 24 1.617 -3.069 -5.648 1.00 0.65 O ATOM 332 CB THR A 24 -0.361 -2.456 -8.084 1.00 0.73 C ATOM 333 OG1 THR A 24 0.397 -2.312 -9.294 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.805 -2.054 -8.336 1.00 1.29 C ATOM 0 H THR A 24 0.994 -0.080 -8.214 1.00 0.51 H new ATOM 0 HA THR A 24 -0.421 -1.585 -6.110 1.00 0.58 H new ATOM 0 HB THR A 24 -0.336 -3.498 -7.765 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.002 -2.865 -9.998 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.222 -2.674 -9.130 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.386 -2.193 -7.424 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.844 -1.007 -8.635 1.00 1.29 H new ATOM 342 N GLU A 25 2.673 -1.754 -7.131 1.00 0.52 N ATOM 343 CA GLU A 25 3.995 -2.276 -6.814 1.00 0.58 C ATOM 344 C GLU A 25 4.861 -1.199 -6.184 1.00 0.53 C ATOM 345 O GLU A 25 4.409 -0.081 -5.944 1.00 0.61 O ATOM 346 CB GLU A 25 4.682 -2.816 -8.072 1.00 0.75 C ATOM 347 CG GLU A 25 3.958 -3.984 -8.715 1.00 0.99 C ATOM 348 CD GLU A 25 4.699 -4.534 -9.916 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.590 -3.941 -11.010 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.387 -5.567 -9.777 1.00 1.72 O ATOM 0 H GLU A 25 2.667 -1.026 -7.846 1.00 0.52 H new ATOM 0 HA GLU A 25 3.869 -3.092 -6.102 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.770 -2.010 -8.801 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.695 -3.126 -7.816 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.827 -4.777 -7.978 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.961 -3.666 -9.021 1.00 0.99 H new ATOM 357 N ASP A 26 6.104 -1.546 -5.899 1.00 0.52 N ATOM 358 CA ASP A 26 7.064 -0.577 -5.397 1.00 0.58 C ATOM 359 C ASP A 26 7.375 0.457 -6.477 1.00 0.47 C ATOM 360 O ASP A 26 7.804 0.118 -7.580 1.00 0.51 O ATOM 361 CB ASP A 26 8.350 -1.267 -4.909 1.00 0.76 C ATOM 362 CG ASP A 26 9.100 -2.007 -6.001 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.689 -3.131 -6.349 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.096 -1.463 -6.523 1.00 1.08 O ATOM 0 H ASP A 26 6.473 -2.491 -6.006 1.00 0.52 H new ATOM 0 HA ASP A 26 6.623 -0.067 -4.541 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.010 -0.518 -4.472 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.096 -1.970 -4.116 1.00 0.76 H new ATOM 369 N CYS A 27 7.102 1.722 -6.163 1.00 0.45 N ATOM 370 CA CYS A 27 7.317 2.817 -7.103 1.00 0.51 C ATOM 371 C CYS A 27 8.790 2.940 -7.505 1.00 0.52 C ATOM 372 O CYS A 27 9.113 3.498 -8.554 1.00 0.64 O ATOM 373 CB CYS A 27 6.833 4.140 -6.505 1.00 0.60 C ATOM 374 SG CYS A 27 8.032 4.946 -5.422 1.00 0.99 S ATOM 0 H CYS A 27 6.729 2.014 -5.259 1.00 0.45 H new ATOM 0 HA CYS A 27 6.739 2.592 -7.999 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.578 4.821 -7.317 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.917 3.958 -5.943 1.00 0.60 H new ATOM 0 HG CYS A 27 8.658 4.047 -4.722 1.00 0.99 H new ATOM 379 N GLY A 28 9.677 2.429 -6.652 1.00 0.47 N ATOM 380 CA GLY A 28 11.097 2.458 -6.942 1.00 0.61 C ATOM 381 C GLY A 28 11.755 3.789 -6.626 1.00 0.70 C ATOM 382 O GLY A 28 12.885 4.026 -7.044 1.00 0.88 O ATOM 0 H GLY A 28 9.433 1.994 -5.762 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.592 1.673 -6.371 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.249 2.229 -7.997 1.00 0.61 H new ATOM 386 N ALA A 29 11.062 4.669 -5.904 1.00 0.65 N ATOM 387 CA ALA A 29 11.638 5.967 -5.559 1.00 0.81 C ATOM 388 C ALA A 29 11.454 6.344 -4.084 1.00 0.73 C ATOM 389 O ALA A 29 11.455 7.525 -3.747 1.00 0.96 O ATOM 390 CB ALA A 29 11.051 7.050 -6.447 1.00 1.05 C ATOM 0 H ALA A 29 10.118 4.511 -5.552 1.00 0.65 H new ATOM 0 HA ALA A 29 12.712 5.883 -5.727 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.487 8.013 -6.182 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.274 6.826 -7.490 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.971 7.089 -6.307 1.00 1.05 H new ATOM 396 N CYS A 30 11.298 5.364 -3.201 1.00 0.53 N ATOM 397 CA CYS A 30 11.286 5.652 -1.768 1.00 0.54 C ATOM 398 C CYS A 30 12.563 5.122 -1.150 1.00 0.47 C ATOM 399 O CYS A 30 13.042 4.067 -1.561 1.00 0.45 O ATOM 400 CB CYS A 30 10.104 5.000 -1.047 1.00 0.67 C ATOM 401 SG CYS A 30 8.485 5.330 -1.758 1.00 0.78 S ATOM 0 H CYS A 30 11.180 4.380 -3.443 1.00 0.53 H new ATOM 0 HA CYS A 30 11.198 6.733 -1.656 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.261 3.922 -1.030 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.102 5.338 -0.011 1.00 0.67 H new ATOM 0 HG CYS A 30 8.550 5.227 -3.052 1.00 0.78 H new ATOM 406 N SER A 31 13.098 5.826 -0.167 1.00 0.63 N ATOM 407 CA SER A 31 14.252 5.343 0.581 1.00 0.74 C ATOM 408 C SER A 31 14.026 3.895 1.024 1.00 0.66 C ATOM 409 O SER A 31 14.955 3.087 1.061 1.00 0.74 O ATOM 410 CB SER A 31 14.492 6.237 1.797 1.00 1.00 C ATOM 411 OG SER A 31 14.525 7.607 1.420 1.00 1.64 O ATOM 0 H SER A 31 12.752 6.737 0.134 1.00 0.63 H new ATOM 0 HA SER A 31 15.132 5.376 -0.062 1.00 0.74 H new ATOM 0 HB2 SER A 31 13.704 6.077 2.532 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.433 5.964 2.274 1.00 1.00 H new ATOM 0 HG SER A 31 14.678 8.161 2.214 1.00 1.64 H new ATOM 417 N THR A 32 12.770 3.580 1.328 1.00 0.59 N ATOM 418 CA THR A 32 12.391 2.245 1.753 1.00 0.62 C ATOM 419 C THR A 32 12.248 1.276 0.568 1.00 0.56 C ATOM 420 O THR A 32 12.830 0.198 0.588 1.00 0.69 O ATOM 421 CB THR A 32 11.074 2.290 2.545 1.00 0.69 C ATOM 422 OG1 THR A 32 11.090 3.417 3.429 1.00 1.07 O ATOM 423 CG2 THR A 32 10.889 1.016 3.354 1.00 0.90 C ATOM 0 H THR A 32 11.994 4.241 1.286 1.00 0.59 H new ATOM 0 HA THR A 32 13.193 1.874 2.392 1.00 0.62 H new ATOM 0 HB THR A 32 10.246 2.379 1.842 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.267 3.935 3.313 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.951 1.069 3.907 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.866 0.158 2.682 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.717 0.906 4.054 1.00 0.90 H new ATOM 431 N CYS A 33 11.482 1.648 -0.468 1.00 0.43 N ATOM 432 CA CYS A 33 11.222 0.717 -1.574 1.00 0.53 C ATOM 433 C CYS A 33 12.436 0.547 -2.490 1.00 0.58 C ATOM 434 O CYS A 33 12.383 -0.186 -3.477 1.00 0.70 O ATOM 435 CB CYS A 33 9.966 1.094 -2.377 1.00 0.63 C ATOM 436 SG CYS A 33 10.113 2.510 -3.493 1.00 0.62 S ATOM 0 H CYS A 33 11.042 2.563 -0.563 1.00 0.43 H new ATOM 0 HA CYS A 33 11.029 -0.250 -1.111 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.664 0.227 -2.965 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.160 1.298 -1.672 1.00 0.63 H new ATOM 0 HG CYS A 33 9.397 3.496 -3.040 1.00 0.62 H new ATOM 441 N LEU A 34 13.518 1.245 -2.188 1.00 0.55 N ATOM 442 CA LEU A 34 14.793 0.964 -2.830 1.00 0.69 C ATOM 443 C LEU A 34 15.437 -0.248 -2.167 1.00 0.81 C ATOM 444 O LEU A 34 16.275 -0.926 -2.755 1.00 0.97 O ATOM 445 CB LEU A 34 15.724 2.183 -2.768 1.00 0.69 C ATOM 446 CG LEU A 34 15.621 3.149 -3.959 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.179 3.498 -4.262 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.411 4.417 -3.692 1.00 1.14 C ATOM 0 H LEU A 34 13.541 2.005 -1.508 1.00 0.55 H new ATOM 0 HA LEU A 34 14.618 0.743 -3.883 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.511 2.736 -1.853 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.753 1.830 -2.695 1.00 0.69 H new ATOM 0 HG LEU A 34 16.043 2.643 -4.827 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.141 4.183 -5.109 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.628 2.589 -4.505 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.729 3.974 -3.391 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.324 5.087 -4.548 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.017 4.911 -2.804 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.460 4.166 -3.533 1.00 1.14 H new ATOM 460 N LEU A 35 15.015 -0.519 -0.939 1.00 0.82 N ATOM 461 CA LEU A 35 15.514 -1.648 -0.166 1.00 1.01 C ATOM 462 C LEU A 35 14.655 -2.893 -0.384 1.00 1.17 C ATOM 463 O LEU A 35 14.594 -3.770 0.482 1.00 1.41 O ATOM 464 CB LEU A 35 15.525 -1.296 1.321 1.00 1.08 C ATOM 465 CG LEU A 35 16.318 -0.043 1.689 1.00 1.08 C ATOM 466 CD1 LEU A 35 16.127 0.296 3.156 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.792 -0.236 1.382 1.00 1.20 C ATOM 0 H LEU A 35 14.315 0.039 -0.450 1.00 0.82 H new ATOM 0 HA LEU A 35 16.527 -1.864 -0.504 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.495 -1.165 1.654 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.935 -2.141 1.875 1.00 1.08 H new ATOM 0 HG LEU A 35 15.944 0.787 1.089 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.699 1.191 3.400 1.00 1.26 H new ATOM 0 HD12 LEU A 35 15.070 0.476 3.353 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.474 -0.535 3.770 1.00 1.26 H new ATOM 0 HD21 LEU A 35 18.341 0.667 1.651 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.176 -1.079 1.957 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.919 -0.435 0.318 1.00 1.20 H new ATOM 653 N LYS A 48 8.563 -1.513 3.024 1.00 0.93 N ATOM 654 CA LYS A 48 7.978 -1.498 1.694 1.00 0.80 C ATOM 655 C LYS A 48 7.714 -0.073 1.229 1.00 0.65 C ATOM 656 O LYS A 48 7.825 0.879 2.005 1.00 0.71 O ATOM 657 CB LYS A 48 6.668 -2.294 1.664 1.00 1.03 C ATOM 658 CG LYS A 48 6.853 -3.802 1.738 1.00 1.44 C ATOM 659 CD LYS A 48 5.514 -4.522 1.715 1.00 1.97 C ATOM 660 CE LYS A 48 5.687 -6.032 1.643 1.00 2.35 C ATOM 661 NZ LYS A 48 6.491 -6.561 2.773 1.00 2.76 N ATOM 0 HA LYS A 48 8.695 -1.964 1.018 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.043 -1.975 2.498 1.00 1.03 H new ATOM 0 HB3 LYS A 48 6.128 -2.050 0.749 1.00 1.03 H new ATOM 0 HG2 LYS A 48 7.464 -4.138 0.900 1.00 1.44 H new ATOM 0 HG3 LYS A 48 7.392 -4.061 2.649 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.946 -4.263 2.609 1.00 1.97 H new ATOM 0 HD3 LYS A 48 4.932 -4.181 0.858 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.707 -6.508 1.643 1.00 2.35 H new ATOM 0 HE3 LYS A 48 6.169 -6.296 0.702 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 6.483 -7.601 2.748 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 7.470 -6.220 2.692 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 6.084 -6.233 3.672 1.00 2.76 H new ATOM 675 N CYS A 49 7.386 0.053 -0.049 1.00 0.54 N ATOM 676 CA CYS A 49 7.069 1.333 -0.663 1.00 0.48 C ATOM 677 C CYS A 49 5.986 2.066 0.116 1.00 0.49 C ATOM 678 O CYS A 49 4.864 1.586 0.257 1.00 0.51 O ATOM 679 CB CYS A 49 6.641 1.099 -2.118 1.00 0.45 C ATOM 680 SG CYS A 49 6.300 2.596 -3.071 1.00 0.57 S ATOM 0 H CYS A 49 7.332 -0.736 -0.693 1.00 0.54 H new ATOM 0 HA CYS A 49 7.956 1.966 -0.647 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.425 0.536 -2.624 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.748 0.474 -2.121 1.00 0.45 H new ATOM 0 HG CYS A 49 7.030 3.573 -2.621 1.00 0.57 H new ATOM 685 N GLU A 50 6.338 3.245 0.610 1.00 0.56 N ATOM 686 CA GLU A 50 5.421 4.062 1.387 1.00 0.66 C ATOM 687 C GLU A 50 4.398 4.743 0.486 1.00 0.61 C ATOM 688 O GLU A 50 3.579 5.534 0.940 1.00 0.71 O ATOM 689 CB GLU A 50 6.207 5.088 2.200 1.00 0.83 C ATOM 690 CG GLU A 50 7.121 4.444 3.233 1.00 0.95 C ATOM 691 CD GLU A 50 7.999 5.442 3.953 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.458 6.273 4.709 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.233 5.410 3.760 1.00 1.91 O ATOM 0 H GLU A 50 7.262 3.659 0.484 1.00 0.56 H new ATOM 0 HA GLU A 50 4.872 3.418 2.074 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.804 5.701 1.524 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.510 5.757 2.705 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.514 3.910 3.964 1.00 0.95 H new ATOM 0 HG3 GLU A 50 7.751 3.704 2.740 1.00 0.95 H new ATOM 700 N ARG A 51 4.458 4.437 -0.803 1.00 0.56 N ATOM 701 CA ARG A 51 3.433 4.878 -1.731 1.00 0.61 C ATOM 702 C ARG A 51 2.448 3.745 -1.970 1.00 0.53 C ATOM 703 O ARG A 51 1.780 3.683 -2.996 1.00 0.65 O ATOM 704 CB ARG A 51 4.045 5.355 -3.045 1.00 0.74 C ATOM 705 CG ARG A 51 5.045 6.493 -2.882 1.00 0.90 C ATOM 706 CD ARG A 51 4.392 7.788 -2.401 1.00 1.18 C ATOM 707 NE ARG A 51 4.057 7.764 -0.972 1.00 1.63 N ATOM 708 CZ ARG A 51 3.934 8.859 -0.216 1.00 2.18 C ATOM 709 NH1 ARG A 51 4.104 10.061 -0.751 1.00 2.32 N ATOM 710 NH2 ARG A 51 3.629 8.750 1.072 1.00 3.10 N ATOM 0 H ARG A 51 5.205 3.886 -1.226 1.00 0.56 H new ATOM 0 HA ARG A 51 2.904 5.726 -1.295 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.542 4.514 -3.530 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.245 5.680 -3.711 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.816 6.194 -2.172 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.542 6.674 -3.835 1.00 0.90 H new ATOM 0 HD2 ARG A 51 5.065 8.623 -2.597 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.485 7.968 -2.978 1.00 1.18 H new ATOM 0 HE ARG A 51 3.909 6.857 -0.529 1.00 1.63 H new ATOM 0 HH11 ARG A 51 4.329 10.151 -1.742 1.00 2.32 H new ATOM 0 HH12 ARG A 51 4.009 10.895 -0.172 1.00 2.32 H new ATOM 0 HH21 ARG A 51 3.488 7.829 1.487 1.00 3.10 H new ATOM 0 HH22 ARG A 51 3.536 9.588 1.647 1.00 3.10 H new ATOM 724 N ARG A 52 2.408 2.824 -1.022 1.00 0.44 N ATOM 725 CA ARG A 52 1.374 1.806 -0.977 1.00 0.47 C ATOM 726 C ARG A 52 0.434 2.120 0.171 1.00 0.47 C ATOM 727 O ARG A 52 -0.665 1.581 0.280 1.00 0.63 O ATOM 728 CB ARG A 52 1.996 0.418 -0.804 1.00 0.55 C ATOM 729 CG ARG A 52 2.597 -0.139 -2.084 1.00 0.65 C ATOM 730 CD ARG A 52 1.540 -0.815 -2.947 1.00 0.85 C ATOM 731 NE ARG A 52 0.327 -0.008 -3.077 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.905 -0.462 -2.834 1.00 1.41 C ATOM 733 NH1 ARG A 52 -1.093 -1.701 -2.386 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.947 0.335 -3.026 1.00 1.74 N ATOM 0 H ARG A 52 3.089 2.761 -0.265 1.00 0.44 H new ATOM 0 HA ARG A 52 0.817 1.804 -1.914 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.771 0.468 -0.040 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.234 -0.271 -0.440 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.068 0.667 -2.647 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.381 -0.856 -1.838 1.00 0.65 H new ATOM 0 HD2 ARG A 52 1.952 -1.008 -3.937 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.285 -1.782 -2.514 1.00 0.85 H new ATOM 0 HE ARG A 52 0.429 0.963 -3.372 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.292 -2.312 -2.226 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -2.038 -2.039 -2.203 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.805 1.289 -3.358 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.891 -0.006 -2.842 1.00 1.74 H new ATOM 748 N ARG A 53 0.901 3.016 1.016 1.00 0.47 N ATOM 749 CA ARG A 53 0.136 3.504 2.148 1.00 0.53 C ATOM 750 C ARG A 53 -0.689 4.710 1.728 1.00 0.44 C ATOM 751 O ARG A 53 -0.147 5.695 1.221 1.00 0.45 O ATOM 752 CB ARG A 53 1.072 3.869 3.301 1.00 0.68 C ATOM 753 CG ARG A 53 1.845 2.680 3.846 1.00 1.16 C ATOM 754 CD ARG A 53 2.821 3.093 4.932 1.00 1.17 C ATOM 755 NE ARG A 53 3.525 1.943 5.495 1.00 1.68 N ATOM 756 CZ ARG A 53 4.391 2.019 6.504 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.695 3.196 7.037 1.00 1.82 N ATOM 758 NH2 ARG A 53 4.967 0.916 6.966 1.00 2.90 N ATOM 0 H ARG A 53 1.830 3.430 0.937 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.538 2.718 2.490 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.777 4.627 2.961 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.488 4.315 4.107 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.147 1.944 4.245 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.388 2.196 3.034 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.545 3.797 4.522 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.284 3.614 5.725 1.00 1.17 H new ATOM 0 HE ARG A 53 3.342 1.025 5.090 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.265 4.047 6.674 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.359 3.250 7.810 1.00 1.82 H new ATOM 0 HH21 ARG A 53 4.746 0.012 6.548 1.00 2.90 H new ATOM 0 HH22 ARG A 53 5.630 0.972 7.739 1.00 2.90 H new ATOM 772 N CYS A 54 -1.995 4.606 1.916 1.00 0.46 N ATOM 773 CA CYS A 54 -2.939 5.646 1.528 1.00 0.46 C ATOM 774 C CYS A 54 -2.522 7.021 2.061 1.00 0.52 C ATOM 775 O CYS A 54 -2.238 7.178 3.248 1.00 0.69 O ATOM 776 CB CYS A 54 -4.329 5.280 2.045 1.00 0.59 C ATOM 777 SG CYS A 54 -5.655 6.298 1.375 1.00 0.64 S ATOM 0 H CYS A 54 -2.435 3.792 2.345 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.950 5.710 0.440 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.531 4.236 1.805 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.334 5.364 3.132 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.988 5.858 0.198 1.00 0.64 H new ATOM 782 N LEU A 55 -2.498 8.013 1.171 1.00 0.51 N ATOM 783 CA LEU A 55 -2.136 9.382 1.544 1.00 0.64 C ATOM 784 C LEU A 55 -3.272 10.054 2.304 1.00 0.78 C ATOM 785 O LEU A 55 -3.066 11.043 3.002 1.00 0.97 O ATOM 786 CB LEU A 55 -1.789 10.216 0.300 1.00 0.72 C ATOM 787 CG LEU A 55 -0.381 10.019 -0.279 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.678 10.310 0.771 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.204 8.618 -0.839 1.00 1.07 C ATOM 0 H LEU A 55 -2.725 7.894 0.184 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.259 9.326 2.189 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.515 9.986 -0.480 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.912 11.270 0.549 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.259 10.726 -1.100 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.668 10.164 0.339 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.579 11.341 1.112 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.548 9.634 1.616 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.803 8.512 -1.241 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.357 7.887 -0.045 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.931 8.449 -1.633 1.00 1.07 H new ATOM 801 N ARG A 56 -4.466 9.503 2.160 1.00 0.86 N ATOM 802 CA ARG A 56 -5.641 9.988 2.850 1.00 1.10 C ATOM 803 C ARG A 56 -6.427 8.793 3.338 1.00 1.27 C ATOM 804 O ARG A 56 -7.500 8.507 2.823 1.00 1.87 O ATOM 805 CB ARG A 56 -6.525 10.833 1.930 1.00 1.24 C ATOM 806 CG ARG A 56 -5.887 12.128 1.456 1.00 1.28 C ATOM 807 CD ARG A 56 -6.900 13.021 0.756 1.00 1.54 C ATOM 808 NE ARG A 56 -7.402 12.429 -0.488 1.00 1.89 N ATOM 809 CZ ARG A 56 -8.691 12.181 -0.737 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.614 12.442 0.181 1.00 2.98 N ATOM 811 NH2 ARG A 56 -9.055 11.669 -1.910 1.00 3.38 N ATOM 0 H ARG A 56 -4.644 8.701 1.556 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.327 10.619 3.681 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.796 10.236 1.059 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.451 11.070 2.454 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.459 12.658 2.307 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.066 11.903 0.775 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.737 13.212 1.428 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.440 13.985 0.537 1.00 1.54 H new ATOM 0 HE ARG A 56 -6.723 12.191 -1.211 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -9.341 12.834 1.082 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.597 12.251 -0.015 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -8.350 11.466 -2.619 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -10.039 11.480 -2.100 1.00 3.38 H new ATOM 825 N ILE A 57 -5.845 8.076 4.293 1.00 1.08 N ATOM 826 CA ILE A 57 -6.425 6.835 4.809 1.00 1.25 C ATOM 827 C ILE A 57 -7.892 7.019 5.192 1.00 1.56 C ATOM 828 O ILE A 57 -8.209 7.580 6.247 1.00 1.90 O ATOM 829 CB ILE A 57 -5.651 6.315 6.038 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.143 6.315 5.765 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.125 4.910 6.389 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.305 5.974 6.977 1.00 2.03 C ATOM 0 H ILE A 57 -4.961 8.335 4.732 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.353 6.104 4.004 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.845 6.978 6.881 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -3.926 5.599 4.972 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -3.850 7.298 5.396 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -5.575 4.547 7.258 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.191 4.932 6.617 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -5.948 4.245 5.544 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.249 5.994 6.707 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.491 6.703 7.765 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -3.570 4.979 7.334 1.00 2.03 H new