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= 0.165 USER MOD Set 1.2: A 30 CYS SG : rot 46:sc= -0.0894 USER MOD Set 1.3: A 33 CYS SG : rot -108:sc= 2.11 USER MOD Set 1.4: A 49 CYS SG : rot 25:sc= -0.405 USER MOD Set 2.1: A 15 CYS SG : rot -32:sc= 2.49 USER MOD Set 2.2: A 18 CYS SG : rot -119:sc= 0.106 USER MOD Set 2.3: A 21 CYS SG : rot 92:sc= 1.46 USER MOD Set 2.4: A 54 CYS SG : rot 124:sc= 0.785 USER MOD Single : A 22 GLN : amide:sc= 0.777 K(o=0.78,f=-0.76) 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 157:sc= 0.113 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.291 3.760 -0.201 1.00 1.51 N ATOM 224 CA CYS A 15 -9.465 4.213 -0.931 1.00 1.58 C ATOM 225 C CYS A 15 -9.567 3.523 -2.293 1.00 1.54 C ATOM 226 O CYS A 15 -10.660 3.301 -2.807 1.00 1.81 O ATOM 227 CB CYS A 15 -9.418 5.732 -1.115 1.00 1.49 C ATOM 228 SG CYS A 15 -8.088 6.321 -2.198 1.00 1.54 S ATOM 0 HA CYS A 15 -10.348 3.950 -0.349 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.373 6.065 -1.521 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -9.306 6.200 -0.137 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.060 5.532 -2.092 1.00 1.54 H new ATOM 233 N GLY A 16 -8.413 3.169 -2.859 1.00 1.34 N ATOM 234 CA GLY A 16 -8.385 2.575 -4.183 1.00 1.36 C ATOM 235 C GLY A 16 -8.350 3.619 -5.285 1.00 1.23 C ATOM 236 O GLY A 16 -8.340 3.280 -6.468 1.00 1.31 O ATOM 0 H GLY A 16 -7.498 3.284 -2.422 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.511 1.929 -4.270 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.263 1.942 -4.313 1.00 1.36 H new ATOM 240 N GLU A 17 -8.313 4.890 -4.897 1.00 1.13 N ATOM 241 CA GLU A 17 -8.430 5.981 -5.856 1.00 1.11 C ATOM 242 C GLU A 17 -7.206 6.907 -5.863 1.00 0.93 C ATOM 243 O GLU A 17 -6.804 7.384 -6.921 1.00 0.95 O ATOM 244 CB GLU A 17 -9.691 6.786 -5.557 1.00 1.32 C ATOM 245 CG GLU A 17 -10.952 5.937 -5.551 1.00 1.55 C ATOM 246 CD GLU A 17 -12.201 6.744 -5.290 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.513 7.000 -4.108 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.880 7.125 -6.267 1.00 2.12 O ATOM 0 H GLU A 17 -8.203 5.188 -3.928 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.490 5.534 -6.848 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.583 7.273 -4.588 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.795 7.576 -6.301 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.047 5.430 -6.511 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.859 5.163 -4.789 1.00 1.55 H new ATOM 255 N CYS A 18 -6.606 7.157 -4.701 1.00 0.84 N ATOM 256 CA CYS A 18 -5.488 8.103 -4.628 1.00 0.76 C ATOM 257 C CYS A 18 -4.198 7.471 -5.145 1.00 0.59 C ATOM 258 O CYS A 18 -4.141 6.260 -5.351 1.00 0.55 O ATOM 259 CB CYS A 18 -5.289 8.625 -3.198 1.00 0.84 C ATOM 260 SG CYS A 18 -4.495 7.465 -2.053 1.00 1.26 S ATOM 0 H CYS A 18 -6.866 6.729 -3.812 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.738 8.950 -5.267 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.690 9.535 -3.241 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -6.262 8.903 -2.792 1.00 0.84 H new ATOM 0 HG CYS A 18 -5.305 7.201 -1.071 1.00 1.26 H new ATOM 265 N ALA A 19 -3.175 8.309 -5.338 1.00 0.62 N ATOM 266 CA ALA A 19 -1.900 7.907 -5.944 1.00 0.59 C ATOM 267 C ALA A 19 -1.372 6.574 -5.414 1.00 0.46 C ATOM 268 O ALA A 19 -1.208 5.628 -6.177 1.00 0.49 O ATOM 269 CB ALA A 19 -0.867 9.000 -5.734 1.00 0.74 C ATOM 0 H ALA A 19 -3.208 9.294 -5.076 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.086 7.763 -7.008 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.078 8.699 -6.185 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.214 9.922 -6.200 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.723 9.165 -4.666 1.00 0.74 H new ATOM 275 N ALA A 20 -1.110 6.500 -4.113 1.00 0.37 N ATOM 276 CA ALA A 20 -0.578 5.284 -3.500 1.00 0.32 C ATOM 277 C ALA A 20 -1.512 4.091 -3.693 1.00 0.29 C ATOM 278 O ALA A 20 -1.069 2.950 -3.757 1.00 0.35 O ATOM 279 CB ALA A 20 -0.321 5.516 -2.024 1.00 0.36 C ATOM 0 H ALA A 20 -1.257 7.269 -3.460 1.00 0.37 H new ATOM 0 HA ALA A 20 0.362 5.047 -3.999 1.00 0.32 H new ATOM 0 HB1 ALA A 20 0.075 4.605 -1.576 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.401 6.323 -1.903 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.254 5.787 -1.530 1.00 0.36 H new ATOM 285 N CYS A 21 -2.810 4.358 -3.770 1.00 0.32 N ATOM 286 CA CYS A 21 -3.788 3.306 -4.020 1.00 0.42 C ATOM 287 C CYS A 21 -3.814 2.915 -5.504 1.00 0.47 C ATOM 288 O CYS A 21 -4.412 1.907 -5.884 1.00 0.59 O ATOM 289 CB CYS A 21 -5.176 3.738 -3.548 1.00 0.53 C ATOM 290 SG CYS A 21 -5.343 3.875 -1.747 1.00 0.64 S ATOM 0 H CYS A 21 -3.209 5.291 -3.663 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.490 2.427 -3.449 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.416 4.701 -3.998 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -5.911 3.022 -3.916 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.083 5.094 -1.379 1.00 0.64 H new ATOM 295 N GLN A 22 -3.184 3.736 -6.339 1.00 0.49 N ATOM 296 CA GLN A 22 -2.997 3.415 -7.750 1.00 0.62 C ATOM 297 C GLN A 22 -1.745 2.567 -7.902 1.00 0.56 C ATOM 298 O GLN A 22 -1.611 1.772 -8.835 1.00 0.63 O ATOM 299 CB GLN A 22 -2.850 4.689 -8.592 1.00 0.78 C ATOM 300 CG GLN A 22 -4.067 5.598 -8.576 1.00 0.91 C ATOM 301 CD GLN A 22 -5.288 4.953 -9.198 1.00 1.45 C ATOM 302 OE1 GLN A 22 -5.177 4.104 -10.082 1.00 2.02 O ATOM 303 NE2 GLN A 22 -6.461 5.347 -8.745 1.00 1.87 N ATOM 0 H GLN A 22 -2.792 4.635 -6.060 1.00 0.49 H new ATOM 0 HA GLN A 22 -3.873 2.870 -8.102 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -1.988 5.250 -8.231 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.637 4.406 -9.623 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.293 5.877 -7.547 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -3.835 6.518 -9.112 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -6.513 6.053 -8.011 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.317 4.946 -9.128 1.00 1.87 H new ATOM 312 N VAL A 23 -0.829 2.772 -6.973 1.00 0.48 N ATOM 313 CA VAL A 23 0.415 2.034 -6.916 1.00 0.48 C ATOM 314 C VAL A 23 0.167 0.639 -6.346 1.00 0.49 C ATOM 315 O VAL A 23 -0.530 0.489 -5.344 1.00 0.85 O ATOM 316 CB VAL A 23 1.440 2.787 -6.039 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.792 2.106 -6.051 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.578 4.230 -6.492 1.00 0.55 C ATOM 0 H VAL A 23 -0.931 3.463 -6.230 1.00 0.48 H new ATOM 0 HA VAL A 23 0.816 1.940 -7.925 1.00 0.48 H new ATOM 0 HB VAL A 23 1.065 2.772 -5.016 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.486 2.664 -5.423 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.692 1.091 -5.667 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.173 2.072 -7.072 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.305 4.742 -5.861 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.916 4.255 -7.528 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.613 4.730 -6.413 1.00 0.55 H new ATOM 328 N THR A 24 0.705 -0.380 -7.000 1.00 0.51 N ATOM 329 CA THR A 24 0.542 -1.751 -6.534 1.00 0.58 C ATOM 330 C THR A 24 1.892 -2.426 -6.318 1.00 0.54 C ATOM 331 O THR A 24 1.962 -3.559 -5.835 1.00 0.65 O ATOM 332 CB THR A 24 -0.294 -2.585 -7.524 1.00 0.73 C ATOM 333 OG1 THR A 24 0.243 -2.470 -8.851 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.748 -2.135 -7.514 1.00 1.29 C ATOM 0 H THR A 24 1.257 -0.285 -7.853 1.00 0.51 H new ATOM 0 HA THR A 24 0.014 -1.701 -5.582 1.00 0.58 H new ATOM 0 HB THR A 24 -0.250 -3.628 -7.211 1.00 0.73 H new ATOM 0 HG1 THR A 24 -0.296 -3.006 -9.470 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.320 -2.737 -8.220 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.161 -2.260 -6.513 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.806 -1.085 -7.802 1.00 1.29 H new ATOM 342 N GLU A 25 2.959 -1.721 -6.667 1.00 0.52 N ATOM 343 CA GLU A 25 4.311 -2.248 -6.539 1.00 0.58 C ATOM 344 C GLU A 25 5.241 -1.195 -5.966 1.00 0.53 C ATOM 345 O GLU A 25 4.800 -0.150 -5.490 1.00 0.61 O ATOM 346 CB GLU A 25 4.837 -2.712 -7.899 1.00 0.75 C ATOM 347 CG GLU A 25 4.117 -3.925 -8.455 1.00 0.99 C ATOM 348 CD GLU A 25 4.636 -4.326 -9.816 1.00 1.49 C ATOM 349 OE1 GLU A 25 5.708 -4.970 -9.884 1.00 1.72 O ATOM 350 OE2 GLU A 25 3.981 -3.992 -10.824 1.00 1.88 O ATOM 0 H GLU A 25 2.913 -0.774 -7.044 1.00 0.52 H new ATOM 0 HA GLU A 25 4.279 -3.100 -5.861 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.749 -1.891 -8.611 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.899 -2.942 -7.808 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.231 -4.761 -7.764 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.050 -3.712 -8.524 1.00 0.99 H new ATOM 357 N ASP A 26 6.525 -1.490 -5.996 1.00 0.52 N ATOM 358 CA ASP A 26 7.541 -0.523 -5.611 1.00 0.58 C ATOM 359 C ASP A 26 7.513 0.662 -6.567 1.00 0.47 C ATOM 360 O ASP A 26 7.838 0.537 -7.741 1.00 0.51 O ATOM 361 CB ASP A 26 8.939 -1.165 -5.584 1.00 0.76 C ATOM 362 CG ASP A 26 9.341 -1.805 -6.901 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.851 -2.914 -7.210 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.141 -1.190 -7.641 1.00 1.08 O ATOM 0 H ASP A 26 6.894 -2.396 -6.284 1.00 0.52 H new ATOM 0 HA ASP A 26 7.320 -0.173 -4.603 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.674 -0.404 -5.320 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.967 -1.921 -4.799 1.00 0.76 H new ATOM 369 N CYS A 27 7.068 1.807 -6.061 1.00 0.45 N ATOM 370 CA CYS A 27 6.986 3.015 -6.869 1.00 0.51 C ATOM 371 C CYS A 27 8.367 3.449 -7.371 1.00 0.52 C ATOM 372 O CYS A 27 8.479 4.206 -8.336 1.00 0.64 O ATOM 373 CB CYS A 27 6.331 4.148 -6.074 1.00 0.60 C ATOM 374 SG CYS A 27 7.443 5.001 -4.933 1.00 0.99 S ATOM 0 H CYS A 27 6.759 1.922 -5.096 1.00 0.45 H new ATOM 0 HA CYS A 27 6.369 2.790 -7.739 1.00 0.51 H new ATOM 0 HB2 CYS A 27 5.920 4.876 -6.774 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.493 3.741 -5.509 1.00 0.60 H new ATOM 0 HG CYS A 27 8.230 4.136 -4.366 1.00 0.99 H new ATOM 379 N GLY A 28 9.412 2.967 -6.701 1.00 0.47 N ATOM 380 CA GLY A 28 10.770 3.278 -7.099 1.00 0.61 C ATOM 381 C GLY A 28 11.228 4.646 -6.633 1.00 0.70 C ATOM 382 O GLY A 28 12.200 5.184 -7.154 1.00 0.88 O ATOM 0 H GLY A 28 9.338 2.362 -5.883 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.443 2.520 -6.697 1.00 0.61 H new ATOM 0 HA3 GLY A 28 10.845 3.227 -8.185 1.00 0.61 H new ATOM 386 N ALA A 29 10.535 5.213 -5.654 1.00 0.65 N ATOM 387 CA ALA A 29 10.886 6.538 -5.157 1.00 0.81 C ATOM 388 C ALA A 29 11.226 6.540 -3.664 1.00 0.73 C ATOM 389 O ALA A 29 11.837 7.485 -3.175 1.00 0.96 O ATOM 390 CB ALA A 29 9.761 7.522 -5.442 1.00 1.05 C ATOM 0 H ALA A 29 9.734 4.782 -5.192 1.00 0.65 H new ATOM 0 HA ALA A 29 11.786 6.848 -5.688 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.036 8.508 -5.066 1.00 1.05 H new ATOM 0 HB2 ALA A 29 9.591 7.578 -6.517 1.00 1.05 H new ATOM 0 HB3 ALA A 29 8.850 7.186 -4.947 1.00 1.05 H new ATOM 396 N CYS A 30 10.849 5.491 -2.940 1.00 0.53 N ATOM 397 CA CYS A 30 11.107 5.445 -1.504 1.00 0.54 C ATOM 398 C CYS A 30 12.391 4.674 -1.250 1.00 0.47 C ATOM 399 O CYS A 30 12.617 3.640 -1.876 1.00 0.45 O ATOM 400 CB CYS A 30 9.974 4.733 -0.762 1.00 0.67 C ATOM 401 SG CYS A 30 8.309 5.107 -1.336 1.00 0.78 S ATOM 0 H CYS A 30 10.371 4.672 -3.316 1.00 0.53 H new ATOM 0 HA CYS A 30 11.185 6.470 -1.143 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.133 3.657 -0.840 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.040 4.989 0.296 1.00 0.67 H new ATOM 0 HG CYS A 30 8.273 5.045 -2.634 1.00 0.78 H new ATOM 406 N SER A 31 13.217 5.172 -0.333 1.00 0.63 N ATOM 407 CA SER A 31 14.430 4.473 0.093 1.00 0.74 C ATOM 408 C SER A 31 14.130 3.026 0.495 1.00 0.66 C ATOM 409 O SER A 31 15.008 2.163 0.455 1.00 0.74 O ATOM 410 CB SER A 31 15.083 5.229 1.254 1.00 1.00 C ATOM 411 OG SER A 31 14.122 5.598 2.230 1.00 1.64 O ATOM 0 H SER A 31 13.067 6.066 0.134 1.00 0.63 H new ATOM 0 HA SER A 31 15.121 4.442 -0.749 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.850 4.605 1.713 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.582 6.121 0.876 1.00 1.00 H new ATOM 0 HG SER A 31 14.565 6.077 2.961 1.00 1.64 H new ATOM 417 N THR A 32 12.881 2.779 0.875 1.00 0.59 N ATOM 418 CA THR A 32 12.408 1.470 1.223 1.00 0.62 C ATOM 419 C THR A 32 12.183 0.611 -0.020 1.00 0.56 C ATOM 420 O THR A 32 12.794 -0.441 -0.183 1.00 0.69 O ATOM 421 CB THR A 32 11.086 1.628 1.971 1.00 0.69 C ATOM 422 OG1 THR A 32 10.385 2.768 1.460 1.00 1.07 O ATOM 423 CG2 THR A 32 11.307 1.780 3.466 1.00 0.90 C ATOM 0 H THR A 32 12.167 3.504 0.947 1.00 0.59 H new ATOM 0 HA THR A 32 13.155 0.974 1.842 1.00 0.62 H new ATOM 0 HB THR A 32 10.493 0.727 1.814 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.428 2.675 1.649 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.345 1.890 3.967 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.817 0.897 3.850 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.918 2.663 3.656 1.00 0.90 H new ATOM 431 N CYS A 33 11.304 1.072 -0.905 1.00 0.43 N ATOM 432 CA CYS A 33 10.946 0.302 -2.090 1.00 0.53 C ATOM 433 C CYS A 33 12.096 0.254 -3.099 1.00 0.58 C ATOM 434 O CYS A 33 12.083 -0.557 -4.023 1.00 0.70 O ATOM 435 CB CYS A 33 9.656 0.844 -2.721 1.00 0.63 C ATOM 436 SG CYS A 33 9.780 2.470 -3.502 1.00 0.62 S ATOM 0 H CYS A 33 10.829 1.971 -0.824 1.00 0.43 H new ATOM 0 HA CYS A 33 10.757 -0.725 -1.779 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.312 0.129 -3.468 1.00 0.63 H new ATOM 0 HB3 CYS A 33 8.889 0.891 -1.948 1.00 0.63 H new ATOM 0 HG CYS A 33 9.164 3.351 -2.771 1.00 0.62 H new ATOM 441 N LEU A 34 13.096 1.113 -2.905 1.00 0.55 N ATOM 442 CA LEU A 34 14.289 1.116 -3.750 1.00 0.69 C ATOM 443 C LEU A 34 15.194 -0.064 -3.421 1.00 0.81 C ATOM 444 O LEU A 34 16.172 -0.323 -4.124 1.00 0.97 O ATOM 445 CB LEU A 34 15.069 2.424 -3.590 1.00 0.69 C ATOM 446 CG LEU A 34 14.464 3.639 -4.295 1.00 0.78 C ATOM 447 CD1 LEU A 34 15.225 4.903 -3.928 1.00 1.09 C ATOM 448 CD2 LEU A 34 14.472 3.440 -5.802 1.00 1.14 C ATOM 0 H LEU A 34 13.103 1.818 -2.168 1.00 0.55 H new ATOM 0 HA LEU A 34 13.958 1.027 -4.785 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.156 2.648 -2.527 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.080 2.273 -3.967 1.00 0.69 H new ATOM 0 HG LEU A 34 13.431 3.747 -3.964 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.780 5.757 -4.439 1.00 1.09 H new ATOM 0 HD12 LEU A 34 15.174 5.058 -2.850 1.00 1.09 H new ATOM 0 HD13 LEU A 34 16.267 4.801 -4.231 1.00 1.09 H new ATOM 0 HD21 LEU A 34 14.038 4.314 -6.287 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.498 3.306 -6.146 1.00 1.14 H new ATOM 0 HD23 LEU A 34 13.886 2.556 -6.055 1.00 1.14 H new ATOM 460 N LEU A 35 14.861 -0.783 -2.355 1.00 0.82 N ATOM 461 CA LEU A 35 15.613 -1.968 -1.966 1.00 1.01 C ATOM 462 C LEU A 35 15.215 -3.160 -2.828 1.00 1.17 C ATOM 463 O LEU A 35 15.688 -4.279 -2.613 1.00 1.41 O ATOM 464 CB LEU A 35 15.375 -2.300 -0.489 1.00 1.08 C ATOM 465 CG LEU A 35 15.776 -1.206 0.502 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.407 -1.613 1.920 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.263 -0.915 0.403 1.00 1.20 C ATOM 0 H LEU A 35 14.074 -0.565 -1.744 1.00 0.82 H new ATOM 0 HA LEU A 35 16.672 -1.758 -2.115 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.317 -2.523 -0.350 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.926 -3.208 -0.245 1.00 1.08 H new ATOM 0 HG LEU A 35 15.231 -0.297 0.250 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.699 -0.824 2.613 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.331 -1.772 1.984 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.926 -2.535 2.181 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.529 -0.134 1.115 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.827 -1.820 0.629 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.502 -0.581 -0.607 1.00 1.20 H new ATOM 653 N LYS A 48 8.501 -0.898 3.893 1.00 0.93 N ATOM 654 CA LYS A 48 7.623 -0.966 2.738 1.00 0.80 C ATOM 655 C LYS A 48 7.584 0.362 1.992 1.00 0.65 C ATOM 656 O LYS A 48 7.875 1.415 2.561 1.00 0.71 O ATOM 657 CB LYS A 48 6.208 -1.340 3.174 1.00 1.03 C ATOM 658 CG LYS A 48 6.102 -2.717 3.802 1.00 1.44 C ATOM 659 CD LYS A 48 4.666 -3.037 4.173 1.00 1.97 C ATOM 660 CE LYS A 48 4.532 -4.445 4.723 1.00 2.35 C ATOM 661 NZ LYS A 48 3.118 -4.790 5.018 1.00 2.76 N ATOM 0 HA LYS A 48 8.017 -1.730 2.068 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.850 -0.598 3.887 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.548 -1.295 2.308 1.00 1.03 H new ATOM 0 HG2 LYS A 48 6.477 -3.468 3.106 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.730 -2.764 4.692 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.313 -2.321 4.915 1.00 1.97 H new ATOM 0 HD3 LYS A 48 4.029 -2.926 3.295 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.937 -5.156 4.003 1.00 2.35 H new ATOM 0 HE3 LYS A 48 5.126 -4.538 5.632 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.068 -5.759 5.392 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 2.739 -4.127 5.724 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 2.556 -4.726 4.145 1.00 2.76 H new ATOM 675 N CYS A 49 7.237 0.288 0.711 1.00 0.54 N ATOM 676 CA CYS A 49 7.007 1.467 -0.112 1.00 0.48 C ATOM 677 C CYS A 49 6.001 2.393 0.568 1.00 0.49 C ATOM 678 O CYS A 49 4.823 2.060 0.684 1.00 0.51 O ATOM 679 CB CYS A 49 6.481 1.031 -1.489 1.00 0.45 C ATOM 680 SG CYS A 49 6.068 2.378 -2.633 1.00 0.57 S ATOM 0 H CYS A 49 7.107 -0.594 0.215 1.00 0.54 H new ATOM 0 HA CYS A 49 7.944 2.008 -0.240 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.231 0.396 -1.960 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.592 0.418 -1.341 1.00 0.45 H new ATOM 0 HG CYS A 49 6.748 3.440 -2.316 1.00 0.57 H new ATOM 685 N GLU A 50 6.471 3.551 1.023 1.00 0.56 N ATOM 686 CA GLU A 50 5.599 4.522 1.682 1.00 0.66 C ATOM 687 C GLU A 50 4.515 5.030 0.734 1.00 0.61 C ATOM 688 O GLU A 50 3.515 5.596 1.166 1.00 0.71 O ATOM 689 CB GLU A 50 6.419 5.693 2.226 1.00 0.83 C ATOM 690 CG GLU A 50 7.434 5.277 3.278 1.00 0.95 C ATOM 691 CD GLU A 50 8.125 6.458 3.924 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.589 6.995 4.920 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.210 6.849 3.449 1.00 1.91 O ATOM 0 H GLU A 50 7.446 3.840 0.949 1.00 0.56 H new ATOM 0 HA GLU A 50 5.108 4.017 2.514 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.940 6.178 1.400 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.743 6.433 2.655 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.933 4.689 4.047 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.182 4.630 2.819 1.00 0.95 H new ATOM 700 N ARG A 51 4.711 4.809 -0.556 1.00 0.56 N ATOM 701 CA ARG A 51 3.740 5.211 -1.561 1.00 0.61 C ATOM 702 C ARG A 51 2.779 4.067 -1.873 1.00 0.53 C ATOM 703 O ARG A 51 2.334 3.909 -3.006 1.00 0.65 O ATOM 704 CB ARG A 51 4.450 5.670 -2.835 1.00 0.74 C ATOM 705 CG ARG A 51 5.431 6.808 -2.602 1.00 0.90 C ATOM 706 CD ARG A 51 4.730 8.053 -2.087 1.00 1.18 C ATOM 707 NE ARG A 51 3.701 8.526 -3.007 1.00 1.63 N ATOM 708 CZ ARG A 51 2.815 9.475 -2.707 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.833 10.053 -1.509 1.00 2.32 N ATOM 710 NH2 ARG A 51 1.912 9.842 -3.604 1.00 3.10 N ATOM 0 H ARG A 51 5.540 4.350 -0.934 1.00 0.56 H new ATOM 0 HA ARG A 51 3.162 6.045 -1.163 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.982 4.824 -3.270 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.704 5.986 -3.564 1.00 0.74 H new ATOM 0 HG2 ARG A 51 6.190 6.494 -1.885 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.948 7.040 -3.533 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.278 7.839 -1.118 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.465 8.843 -1.929 1.00 1.18 H new ATOM 0 HE ARG A 51 3.657 8.105 -3.935 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.527 9.770 -0.817 1.00 2.32 H new ATOM 0 HH12 ARG A 51 2.153 10.779 -1.283 1.00 2.32 H new ATOM 0 HH21 ARG A 51 1.896 9.398 -4.522 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.233 10.568 -3.376 1.00 3.10 H new ATOM 724 N ARG A 52 2.494 3.253 -0.867 1.00 0.44 N ATOM 725 CA ARG A 52 1.495 2.198 -0.990 1.00 0.47 C ATOM 726 C ARG A 52 0.326 2.467 -0.059 1.00 0.47 C ATOM 727 O ARG A 52 -0.797 2.009 -0.286 1.00 0.63 O ATOM 728 CB ARG A 52 2.103 0.836 -0.665 1.00 0.55 C ATOM 729 CG ARG A 52 2.997 0.290 -1.762 1.00 0.65 C ATOM 730 CD ARG A 52 2.249 0.168 -3.077 1.00 0.85 C ATOM 731 NE ARG A 52 0.844 -0.184 -2.879 1.00 0.91 N ATOM 732 CZ ARG A 52 0.369 -1.428 -2.926 1.00 1.41 C ATOM 733 NH1 ARG A 52 1.196 -2.455 -3.080 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.936 -1.645 -2.811 1.00 1.74 N ATOM 0 H ARG A 52 2.942 3.302 0.048 1.00 0.44 H new ATOM 0 HA ARG A 52 1.140 2.188 -2.021 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.681 0.916 0.256 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.299 0.125 -0.476 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.858 0.945 -1.891 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.381 -0.687 -1.468 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.313 1.111 -3.619 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.728 -0.589 -3.697 1.00 0.85 H new ATOM 0 HE ARG A 52 0.185 0.572 -2.693 1.00 0.91 H new ATOM 0 HH11 ARG A 52 2.200 -2.294 -3.163 1.00 1.79 H new ATOM 0 HH12 ARG A 52 0.828 -3.406 -3.115 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.575 -0.859 -2.687 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.300 -2.597 -2.847 1.00 1.74 H new ATOM 748 N ARG A 53 0.611 3.212 0.990 1.00 0.47 N ATOM 749 CA ARG A 53 -0.378 3.543 2.000 1.00 0.53 C ATOM 750 C ARG A 53 -1.208 4.742 1.561 1.00 0.44 C ATOM 751 O ARG A 53 -0.678 5.725 1.044 1.00 0.45 O ATOM 752 CB ARG A 53 0.311 3.820 3.340 1.00 0.68 C ATOM 753 CG ARG A 53 1.289 4.984 3.309 1.00 1.16 C ATOM 754 CD ARG A 53 2.131 5.035 4.572 1.00 1.17 C ATOM 755 NE ARG A 53 1.317 5.172 5.778 1.00 1.68 N ATOM 756 CZ ARG A 53 1.571 4.539 6.924 1.00 2.02 C ATOM 757 NH1 ARG A 53 2.605 3.709 7.017 1.00 1.82 N ATOM 758 NH2 ARG A 53 0.791 4.738 7.978 1.00 2.90 N ATOM 0 H ARG A 53 1.535 3.606 1.168 1.00 0.47 H new ATOM 0 HA ARG A 53 -1.050 2.694 2.125 1.00 0.53 H new ATOM 0 HB2 ARG A 53 -0.451 4.020 4.093 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.842 2.922 3.655 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.940 4.891 2.440 1.00 1.16 H new ATOM 0 HG3 ARG A 53 0.740 5.919 3.198 1.00 1.16 H new ATOM 0 HD2 ARG A 53 2.731 4.128 4.643 1.00 1.17 H new ATOM 0 HD3 ARG A 53 2.826 5.872 4.509 1.00 1.17 H new ATOM 0 HE ARG A 53 0.506 5.789 5.741 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.209 3.554 6.210 1.00 1.82 H new ATOM 0 HH12 ARG A 53 2.795 3.227 7.896 1.00 1.82 H new ATOM 0 HH21 ARG A 53 -0.003 5.375 7.912 1.00 2.90 H new ATOM 0 HH22 ARG A 53 0.985 4.254 8.855 1.00 2.90 H new ATOM 772 N CYS A 54 -2.516 4.626 1.740 1.00 0.46 N ATOM 773 CA CYS A 54 -3.453 5.683 1.387 1.00 0.46 C ATOM 774 C CYS A 54 -3.018 7.010 2.012 1.00 0.52 C ATOM 775 O CYS A 54 -2.816 7.097 3.222 1.00 0.69 O ATOM 776 CB CYS A 54 -4.847 5.289 1.868 1.00 0.59 C ATOM 777 SG CYS A 54 -6.201 6.188 1.079 1.00 0.64 S ATOM 0 H CYS A 54 -2.958 3.796 2.134 1.00 0.46 H new ATOM 0 HA CYS A 54 -3.469 5.814 0.305 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.988 4.222 1.695 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.903 5.447 2.945 1.00 0.59 H new ATOM 0 HG CYS A 54 -7.031 5.342 0.545 1.00 0.64 H new ATOM 782 N LEU A 55 -2.888 8.041 1.182 1.00 0.51 N ATOM 783 CA LEU A 55 -2.330 9.314 1.628 1.00 0.64 C ATOM 784 C LEU A 55 -3.315 10.079 2.501 1.00 0.78 C ATOM 785 O LEU A 55 -2.918 10.770 3.437 1.00 0.97 O ATOM 786 CB LEU A 55 -1.916 10.188 0.434 1.00 0.72 C ATOM 787 CG LEU A 55 -0.807 9.625 -0.465 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.245 8.885 0.351 1.00 1.28 C ATOM 789 CD2 LEU A 55 -1.388 8.730 -1.545 1.00 1.07 C ATOM 0 H LEU A 55 -3.161 8.020 0.199 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.445 9.082 2.221 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.798 10.368 -0.181 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.590 11.156 0.815 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.314 10.466 -0.952 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.016 8.498 -0.315 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.696 9.569 1.070 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.223 8.057 0.883 1.00 1.28 H new ATOM 0 HD21 LEU A 55 -0.583 8.343 -2.169 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.919 7.899 -1.082 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -2.080 9.305 -2.161 1.00 1.07 H new ATOM 801 N ARG A 56 -4.598 9.969 2.192 1.00 0.86 N ATOM 802 CA ARG A 56 -5.617 10.655 2.974 1.00 1.10 C ATOM 803 C ARG A 56 -6.312 9.685 3.923 1.00 1.27 C ATOM 804 O ARG A 56 -7.142 10.076 4.741 1.00 1.87 O ATOM 805 CB ARG A 56 -6.641 11.330 2.059 1.00 1.24 C ATOM 806 CG ARG A 56 -6.037 12.354 1.103 1.00 1.28 C ATOM 807 CD ARG A 56 -5.223 13.406 1.840 1.00 1.54 C ATOM 808 NE ARG A 56 -5.999 14.068 2.884 1.00 1.89 N ATOM 809 CZ ARG A 56 -5.467 14.792 3.867 1.00 2.58 C ATOM 810 NH1 ARG A 56 -4.152 14.973 3.934 1.00 2.98 N ATOM 811 NH2 ARG A 56 -6.255 15.333 4.785 1.00 3.38 N ATOM 0 H ARG A 56 -4.957 9.417 1.413 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.125 11.426 3.567 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.155 10.564 1.478 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.394 11.822 2.674 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.401 11.844 0.379 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -6.834 12.840 0.540 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -4.344 12.939 2.284 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -4.864 14.150 1.129 1.00 1.54 H new ATOM 0 HE ARG A 56 -7.014 13.970 2.859 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -3.543 14.556 3.230 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -3.752 15.529 4.690 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -7.264 15.194 4.737 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -5.852 15.888 5.540 1.00 3.38 H new ATOM 825 N ILE A 57 -5.924 8.411 3.806 1.00 1.08 N ATOM 826 CA ILE A 57 -6.492 7.314 4.584 1.00 1.25 C ATOM 827 C ILE A 57 -8.026 7.357 4.575 1.00 1.56 C ATOM 828 O ILE A 57 -8.695 7.089 5.574 1.00 1.90 O ATOM 829 CB ILE A 57 -5.930 7.325 6.021 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.401 7.429 5.981 1.00 1.57 C ATOM 831 CG2 ILE A 57 -6.344 6.072 6.785 1.00 1.61 C ATOM 832 CD1 ILE A 57 -3.753 7.472 7.349 1.00 2.03 C ATOM 0 H ILE A 57 -5.196 8.112 3.158 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.198 6.375 4.115 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.341 8.191 6.540 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -4.003 6.578 5.428 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.122 8.327 5.429 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -5.933 6.109 7.794 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -7.432 6.021 6.838 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -5.964 5.190 6.270 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -2.671 7.546 7.237 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -4.121 8.338 7.899 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.000 6.563 7.897 1.00 2.03 H new