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 -37:sc= 1.03 USER MOD Set 1.2: A 30 CYS SG : rot 43:sc= 0.692 USER MOD Set 1.3: A 33 CYS SG : rot -106:sc= 1.68 USER MOD Set 1.4: A 49 CYS SG : rot 27:sc= 1.65 USER MOD Set 2.1: A 15 CYS SG : rot -29:sc= 2.28 USER MOD Set 2.2: A 18 CYS SG : rot -121:sc= 0.381 USER MOD Set 2.3: A 21 CYS SG : rot 85:sc= 1.66 USER MOD Set 2.4: A 54 CYS SG : rot 148:sc= 0.777 USER MOD Single : A 22 GLN : amide:sc= 0.7 K(o=0.7,f=-0.89) USER MOD Single : A 24 THR OG1 : rot 180:sc=9.67e-05 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 86:sc= 1.23 USER MOD Single : A 48 LYS NZ :NH3+ -161:sc= -0.0763 (180deg=-0.458) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.735 5.640 0.020 1.00 1.51 N ATOM 224 CA CYS A 15 -9.522 6.679 -0.641 1.00 1.58 C ATOM 225 C CYS A 15 -9.832 6.330 -2.102 1.00 1.54 C ATOM 226 O CYS A 15 -10.824 6.788 -2.659 1.00 1.81 O ATOM 227 CB CYS A 15 -8.781 8.011 -0.585 1.00 1.49 C ATOM 228 SG CYS A 15 -7.375 8.111 -1.717 1.00 1.54 S ATOM 0 HA CYS A 15 -10.469 6.754 -0.107 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.480 8.815 -0.816 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.429 8.178 0.433 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.883 6.922 -1.904 1.00 1.54 H new ATOM 233 N GLY A 16 -8.968 5.529 -2.720 1.00 1.34 N ATOM 234 CA GLY A 16 -9.168 5.141 -4.106 1.00 1.36 C ATOM 235 C GLY A 16 -8.729 6.200 -5.101 1.00 1.23 C ATOM 236 O GLY A 16 -8.800 5.985 -6.309 1.00 1.31 O ATOM 0 H GLY A 16 -8.131 5.141 -2.285 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.617 4.221 -4.300 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.224 4.920 -4.264 1.00 1.36 H new ATOM 240 N GLU A 17 -8.270 7.347 -4.607 1.00 1.13 N ATOM 241 CA GLU A 17 -7.909 8.453 -5.488 1.00 1.11 C ATOM 242 C GLU A 17 -6.423 8.802 -5.420 1.00 0.93 C ATOM 243 O GLU A 17 -5.846 9.243 -6.414 1.00 0.95 O ATOM 244 CB GLU A 17 -8.727 9.695 -5.146 1.00 1.32 C ATOM 245 CG GLU A 17 -10.226 9.460 -5.157 1.00 1.55 C ATOM 246 CD GLU A 17 -11.006 10.752 -5.095 1.00 2.06 C ATOM 247 OE1 GLU A 17 -10.886 11.473 -4.082 1.00 2.66 O ATOM 248 OE2 GLU A 17 -11.748 11.050 -6.053 1.00 2.12 O ATOM 0 H GLU A 17 -8.140 7.534 -3.613 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.129 8.122 -6.503 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.432 10.054 -4.160 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.487 10.485 -5.858 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.500 8.915 -6.060 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.500 8.831 -4.310 1.00 1.55 H new ATOM 255 N CYS A 18 -5.798 8.603 -4.263 1.00 0.84 N ATOM 256 CA CYS A 18 -4.413 9.033 -4.080 1.00 0.76 C ATOM 257 C CYS A 18 -3.459 8.102 -4.806 1.00 0.59 C ATOM 258 O CYS A 18 -3.809 6.952 -5.085 1.00 0.55 O ATOM 259 CB CYS A 18 -4.029 9.097 -2.593 1.00 0.84 C ATOM 260 SG CYS A 18 -3.731 7.488 -1.812 1.00 1.26 S ATOM 0 H CYS A 18 -6.219 8.154 -3.449 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.333 10.035 -4.501 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.131 9.706 -2.490 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -4.824 9.607 -2.049 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.554 7.329 -0.818 1.00 1.26 H new ATOM 265 N ALA A 19 -2.271 8.614 -5.115 1.00 0.62 N ATOM 266 CA ALA A 19 -1.242 7.845 -5.808 1.00 0.59 C ATOM 267 C ALA A 19 -1.111 6.441 -5.230 1.00 0.46 C ATOM 268 O ALA A 19 -1.280 5.457 -5.942 1.00 0.49 O ATOM 269 CB ALA A 19 0.089 8.572 -5.736 1.00 0.74 C ATOM 0 H ALA A 19 -1.995 9.571 -4.893 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.540 7.747 -6.852 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.850 7.990 -6.256 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.005 9.550 -6.207 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.379 8.698 -4.693 1.00 0.74 H new ATOM 275 N ALA A 20 -0.851 6.367 -3.927 1.00 0.37 N ATOM 276 CA ALA A 20 -0.653 5.097 -3.230 1.00 0.32 C ATOM 277 C ALA A 20 -1.801 4.108 -3.452 1.00 0.29 C ATOM 278 O ALA A 20 -1.591 2.896 -3.442 1.00 0.35 O ATOM 279 CB ALA A 20 -0.466 5.356 -1.748 1.00 0.36 C ATOM 0 H ALA A 20 -0.771 7.186 -3.324 1.00 0.37 H new ATOM 0 HA ALA A 20 0.241 4.635 -3.648 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.318 4.409 -1.229 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.406 5.992 -1.597 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.351 5.853 -1.351 1.00 0.36 H new ATOM 285 N CYS A 21 -3.013 4.618 -3.644 1.00 0.32 N ATOM 286 CA CYS A 21 -4.163 3.759 -3.908 1.00 0.42 C ATOM 287 C CYS A 21 -4.087 3.158 -5.309 1.00 0.47 C ATOM 288 O CYS A 21 -4.543 2.040 -5.544 1.00 0.59 O ATOM 289 CB CYS A 21 -5.472 4.535 -3.744 1.00 0.53 C ATOM 290 SG CYS A 21 -6.103 4.582 -2.049 1.00 0.64 S ATOM 0 H CYS A 21 -3.224 5.616 -3.622 1.00 0.32 H new ATOM 0 HA CYS A 21 -4.143 2.948 -3.180 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.321 5.557 -4.091 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.229 4.088 -4.389 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.532 5.553 -1.400 1.00 0.64 H new ATOM 295 N GLN A 22 -3.503 3.909 -6.229 1.00 0.49 N ATOM 296 CA GLN A 22 -3.432 3.495 -7.622 1.00 0.62 C ATOM 297 C GLN A 22 -2.159 2.699 -7.898 1.00 0.56 C ATOM 298 O GLN A 22 -2.086 1.953 -8.871 1.00 0.63 O ATOM 299 CB GLN A 22 -3.499 4.717 -8.535 1.00 0.78 C ATOM 300 CG GLN A 22 -4.689 5.624 -8.256 1.00 0.91 C ATOM 301 CD GLN A 22 -4.810 6.747 -9.265 1.00 1.45 C ATOM 302 OE1 GLN A 22 -4.440 6.590 -10.428 1.00 2.02 O ATOM 303 NE2 GLN A 22 -5.316 7.891 -8.833 1.00 1.87 N ATOM 0 H GLN A 22 -3.070 4.812 -6.036 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.284 2.847 -7.827 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.580 5.293 -8.424 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.543 4.383 -9.572 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.604 5.031 -8.265 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.593 6.047 -7.256 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.612 7.983 -7.861 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -5.410 8.681 -9.472 1.00 1.87 H new ATOM 312 N VAL A 23 -1.155 2.870 -7.049 1.00 0.48 N ATOM 313 CA VAL A 23 0.100 2.142 -7.191 1.00 0.48 C ATOM 314 C VAL A 23 -0.088 0.689 -6.759 1.00 0.49 C ATOM 315 O VAL A 23 -0.689 0.421 -5.721 1.00 0.85 O ATOM 316 CB VAL A 23 1.226 2.785 -6.349 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.545 2.069 -6.567 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.377 4.260 -6.678 1.00 0.55 C ATOM 0 H VAL A 23 -1.185 3.507 -6.253 1.00 0.48 H new ATOM 0 HA VAL A 23 0.390 2.183 -8.241 1.00 0.48 H new ATOM 0 HB VAL A 23 0.947 2.689 -5.300 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.320 2.542 -5.963 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.444 1.024 -6.275 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.820 2.126 -7.620 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.175 4.688 -6.072 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.622 4.374 -7.734 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.442 4.778 -6.464 1.00 0.55 H new ATOM 328 N THR A 24 0.411 -0.243 -7.559 1.00 0.51 N ATOM 329 CA THR A 24 0.235 -1.659 -7.275 1.00 0.58 C ATOM 330 C THR A 24 1.522 -2.296 -6.754 1.00 0.54 C ATOM 331 O THR A 24 1.488 -3.156 -5.872 1.00 0.65 O ATOM 332 CB THR A 24 -0.248 -2.415 -8.528 1.00 0.73 C ATOM 333 OG1 THR A 24 0.543 -2.040 -9.666 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.714 -2.120 -8.806 1.00 1.29 C ATOM 0 H THR A 24 0.940 -0.044 -8.408 1.00 0.51 H new ATOM 0 HA THR A 24 -0.524 -1.736 -6.496 1.00 0.58 H new ATOM 0 HB THR A 24 -0.136 -3.484 -8.345 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.230 -2.527 -10.457 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.033 -2.665 -9.695 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.316 -2.433 -7.953 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.845 -1.050 -8.969 1.00 1.29 H new ATOM 342 N GLU A 25 2.652 -1.867 -7.294 1.00 0.52 N ATOM 343 CA GLU A 25 3.949 -2.414 -6.910 1.00 0.58 C ATOM 344 C GLU A 25 4.810 -1.340 -6.274 1.00 0.53 C ATOM 345 O GLU A 25 4.342 -0.239 -6.001 1.00 0.61 O ATOM 346 CB GLU A 25 4.665 -2.999 -8.129 1.00 0.75 C ATOM 347 CG GLU A 25 3.923 -4.157 -8.773 1.00 0.99 C ATOM 348 CD GLU A 25 4.641 -4.705 -9.985 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.397 -4.203 -11.102 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.444 -5.649 -9.831 1.00 1.72 O ATOM 0 H GLU A 25 2.699 -1.137 -8.005 1.00 0.52 H new ATOM 0 HA GLU A 25 3.782 -3.209 -6.183 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.806 -2.212 -8.870 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.657 -3.336 -7.830 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.794 -4.954 -8.040 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.926 -3.828 -9.064 1.00 0.99 H new ATOM 357 N ASP A 26 6.060 -1.666 -6.015 1.00 0.52 N ATOM 358 CA ASP A 26 6.997 -0.679 -5.509 1.00 0.58 C ATOM 359 C ASP A 26 7.228 0.390 -6.572 1.00 0.47 C ATOM 360 O ASP A 26 7.519 0.089 -7.731 1.00 0.51 O ATOM 361 CB ASP A 26 8.326 -1.325 -5.093 1.00 0.76 C ATOM 362 CG ASP A 26 9.225 -1.672 -6.262 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.976 -2.697 -6.925 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.193 -0.923 -6.510 1.00 1.08 O ATOM 0 H ASP A 26 6.450 -2.599 -6.145 1.00 0.52 H new ATOM 0 HA ASP A 26 6.569 -0.219 -4.618 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.857 -0.646 -4.426 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.117 -2.231 -4.525 1.00 0.76 H new ATOM 369 N CYS A 27 7.015 1.640 -6.185 1.00 0.45 N ATOM 370 CA CYS A 27 7.172 2.759 -7.097 1.00 0.51 C ATOM 371 C CYS A 27 8.620 2.907 -7.574 1.00 0.52 C ATOM 372 O CYS A 27 8.875 3.429 -8.659 1.00 0.64 O ATOM 373 CB CYS A 27 6.709 4.054 -6.433 1.00 0.60 C ATOM 374 SG CYS A 27 7.943 4.809 -5.351 1.00 0.99 S ATOM 0 H CYS A 27 6.732 1.903 -5.241 1.00 0.45 H new ATOM 0 HA CYS A 27 6.552 2.557 -7.970 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.435 4.769 -7.208 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.808 3.851 -5.853 1.00 0.60 H new ATOM 0 HG CYS A 27 8.597 3.878 -4.723 1.00 0.99 H new ATOM 379 N GLY A 28 9.561 2.445 -6.752 1.00 0.47 N ATOM 380 CA GLY A 28 10.969 2.570 -7.081 1.00 0.61 C ATOM 381 C GLY A 28 11.545 3.935 -6.736 1.00 0.70 C ATOM 382 O GLY A 28 12.662 4.254 -7.139 1.00 0.88 O ATOM 0 H GLY A 28 9.370 1.985 -5.862 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.530 1.801 -6.549 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.105 2.384 -8.146 1.00 0.61 H new ATOM 386 N ALA A 29 10.790 4.744 -5.995 1.00 0.65 N ATOM 387 CA ALA A 29 11.236 6.090 -5.648 1.00 0.81 C ATOM 388 C ALA A 29 11.047 6.430 -4.162 1.00 0.73 C ATOM 389 O ALA A 29 10.859 7.593 -3.809 1.00 0.96 O ATOM 390 CB ALA A 29 10.512 7.110 -6.511 1.00 1.05 C ATOM 0 H ALA A 29 9.873 4.492 -5.626 1.00 0.65 H new ATOM 0 HA ALA A 29 12.308 6.125 -5.840 1.00 0.81 H new ATOM 0 HB1 ALA A 29 10.848 8.113 -6.248 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.730 6.918 -7.562 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.438 7.032 -6.343 1.00 1.05 H new ATOM 396 N CYS A 30 11.080 5.429 -3.287 1.00 0.53 N ATOM 397 CA CYS A 30 11.115 5.696 -1.850 1.00 0.54 C ATOM 398 C CYS A 30 12.435 5.202 -1.311 1.00 0.47 C ATOM 399 O CYS A 30 12.903 4.149 -1.732 1.00 0.45 O ATOM 400 CB CYS A 30 10.016 4.963 -1.075 1.00 0.67 C ATOM 401 SG CYS A 30 8.344 5.135 -1.707 1.00 0.78 S ATOM 0 H CYS A 30 11.083 4.441 -3.540 1.00 0.53 H new ATOM 0 HA CYS A 30 10.970 6.769 -1.720 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.265 3.902 -1.050 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.030 5.318 -0.044 1.00 0.67 H new ATOM 0 HG CYS A 30 8.356 5.021 -3.002 1.00 0.78 H new ATOM 406 N SER A 31 13.020 5.928 -0.374 1.00 0.63 N ATOM 407 CA SER A 31 14.197 5.440 0.328 1.00 0.74 C ATOM 408 C SER A 31 13.917 4.039 0.885 1.00 0.66 C ATOM 409 O SER A 31 14.810 3.200 0.978 1.00 0.74 O ATOM 410 CB SER A 31 14.578 6.400 1.457 1.00 1.00 C ATOM 411 OG SER A 31 15.847 6.080 2.001 1.00 1.64 O ATOM 0 H SER A 31 12.702 6.852 -0.082 1.00 0.63 H new ATOM 0 HA SER A 31 15.033 5.385 -0.369 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.590 7.422 1.079 1.00 1.00 H new ATOM 0 HB3 SER A 31 13.823 6.359 2.242 1.00 1.00 H new ATOM 0 HG SER A 31 16.064 6.711 2.719 1.00 1.64 H new ATOM 417 N THR A 32 12.650 3.793 1.216 1.00 0.59 N ATOM 418 CA THR A 32 12.229 2.523 1.778 1.00 0.62 C ATOM 419 C THR A 32 12.103 1.426 0.707 1.00 0.56 C ATOM 420 O THR A 32 12.653 0.340 0.873 1.00 0.69 O ATOM 421 CB THR A 32 10.890 2.684 2.519 1.00 0.69 C ATOM 422 OG1 THR A 32 10.899 3.914 3.258 1.00 1.07 O ATOM 423 CG2 THR A 32 10.659 1.524 3.476 1.00 0.90 C ATOM 0 H THR A 32 11.895 4.469 1.101 1.00 0.59 H new ATOM 0 HA THR A 32 13.002 2.212 2.481 1.00 0.62 H new ATOM 0 HB THR A 32 10.086 2.695 1.784 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.610 4.648 2.676 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.707 1.659 3.989 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.640 0.589 2.916 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.464 1.492 4.210 1.00 0.90 H new ATOM 431 N CYS A 33 11.383 1.691 -0.394 1.00 0.43 N ATOM 432 CA CYS A 33 11.230 0.675 -1.442 1.00 0.53 C ATOM 433 C CYS A 33 12.522 0.491 -2.241 1.00 0.58 C ATOM 434 O CYS A 33 12.604 -0.370 -3.113 1.00 0.70 O ATOM 435 CB CYS A 33 10.028 0.956 -2.367 1.00 0.63 C ATOM 436 SG CYS A 33 10.138 2.416 -3.438 1.00 0.62 S ATOM 0 H CYS A 33 10.910 2.576 -0.578 1.00 0.43 H new ATOM 0 HA CYS A 33 11.019 -0.266 -0.933 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.876 0.082 -3.000 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.138 1.058 -1.745 1.00 0.63 H new ATOM 0 HG CYS A 33 9.364 3.353 -2.976 1.00 0.62 H new ATOM 441 N LEU A 34 13.519 1.322 -1.962 1.00 0.55 N ATOM 442 CA LEU A 34 14.854 1.118 -2.509 1.00 0.69 C ATOM 443 C LEU A 34 15.615 0.112 -1.654 1.00 0.81 C ATOM 444 O LEU A 34 16.559 -0.531 -2.115 1.00 0.97 O ATOM 445 CB LEU A 34 15.612 2.448 -2.605 1.00 0.69 C ATOM 446 CG LEU A 34 15.448 3.207 -3.933 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.994 3.255 -4.373 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.999 4.617 -3.810 1.00 1.14 C ATOM 0 H LEU A 34 13.428 2.142 -1.362 1.00 0.55 H new ATOM 0 HA LEU A 34 14.765 0.717 -3.519 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.280 3.095 -1.793 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.673 2.254 -2.445 1.00 0.69 H new ATOM 0 HG LEU A 34 16.013 2.666 -4.692 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.917 3.799 -5.314 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.621 2.240 -4.509 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.400 3.761 -3.612 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.875 5.140 -4.758 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.460 5.151 -3.028 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.058 4.573 -3.556 1.00 1.14 H new ATOM 460 N LEU A 35 15.192 -0.012 -0.400 1.00 0.82 N ATOM 461 CA LEU A 35 15.754 -0.990 0.518 1.00 1.01 C ATOM 462 C LEU A 35 15.127 -2.351 0.274 1.00 1.17 C ATOM 463 O LEU A 35 15.828 -3.326 0.001 1.00 1.41 O ATOM 464 CB LEU A 35 15.496 -0.570 1.970 1.00 1.08 C ATOM 465 CG LEU A 35 16.084 0.778 2.379 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.621 1.156 3.776 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.601 0.734 2.318 1.00 1.20 C ATOM 0 H LEU A 35 14.452 0.562 0.005 1.00 0.82 H new ATOM 0 HA LEU A 35 16.829 -1.045 0.346 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.419 -0.542 2.136 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.900 -1.338 2.629 1.00 1.08 H new ATOM 0 HG LEU A 35 15.731 1.536 1.680 1.00 1.08 H new ATOM 0 HD11 LEU A 35 16.049 2.120 4.053 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.533 1.224 3.793 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.948 0.396 4.486 1.00 1.26 H new ATOM 0 HD21 LEU A 35 18.005 1.703 2.612 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.970 -0.035 2.997 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.918 0.503 1.301 1.00 1.20 H new ATOM 653 N LYS A 48 8.298 -1.098 3.512 1.00 0.93 N ATOM 654 CA LYS A 48 7.907 -1.337 2.135 1.00 0.80 C ATOM 655 C LYS A 48 7.685 0.009 1.442 1.00 0.65 C ATOM 656 O LYS A 48 7.810 1.053 2.081 1.00 0.71 O ATOM 657 CB LYS A 48 6.625 -2.184 2.119 1.00 1.03 C ATOM 658 CG LYS A 48 6.446 -3.058 0.888 1.00 1.44 C ATOM 659 CD LYS A 48 7.601 -4.032 0.714 1.00 1.97 C ATOM 660 CE LYS A 48 7.337 -5.013 -0.417 1.00 2.35 C ATOM 661 NZ LYS A 48 6.114 -5.821 -0.175 1.00 2.76 N ATOM 0 HA LYS A 48 8.688 -1.879 1.601 1.00 0.80 H new ATOM 0 HB2 LYS A 48 6.618 -2.822 3.003 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.766 -1.517 2.200 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.511 -3.613 0.969 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.366 -2.427 0.003 1.00 1.44 H new ATOM 0 HD2 LYS A 48 8.518 -3.478 0.510 1.00 1.97 H new ATOM 0 HD3 LYS A 48 7.759 -4.580 1.643 1.00 1.97 H new ATOM 0 HE2 LYS A 48 7.232 -4.467 -1.354 1.00 2.35 H new ATOM 0 HE3 LYS A 48 8.194 -5.677 -0.530 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 6.137 -6.672 -0.772 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 6.075 -6.101 0.826 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 5.273 -5.256 -0.409 1.00 2.76 H new ATOM 675 N CYS A 49 7.393 -0.010 0.145 1.00 0.54 N ATOM 676 CA CYS A 49 7.111 1.213 -0.601 1.00 0.48 C ATOM 677 C CYS A 49 6.054 2.059 0.101 1.00 0.49 C ATOM 678 O CYS A 49 4.933 1.618 0.344 1.00 0.51 O ATOM 679 CB CYS A 49 6.675 0.870 -2.031 1.00 0.45 C ATOM 680 SG CYS A 49 6.318 2.296 -3.091 1.00 0.57 S ATOM 0 H CYS A 49 7.345 -0.862 -0.413 1.00 0.54 H new ATOM 0 HA CYS A 49 8.026 1.804 -0.646 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.459 0.276 -2.500 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.785 0.242 -1.982 1.00 0.45 H new ATOM 0 HG CYS A 49 7.003 3.323 -2.683 1.00 0.57 H new ATOM 685 N GLU A 50 6.443 3.287 0.419 1.00 0.56 N ATOM 686 CA GLU A 50 5.589 4.223 1.131 1.00 0.66 C ATOM 687 C GLU A 50 4.395 4.640 0.282 1.00 0.61 C ATOM 688 O GLU A 50 3.407 5.152 0.796 1.00 0.71 O ATOM 689 CB GLU A 50 6.416 5.443 1.530 1.00 0.83 C ATOM 690 CG GLU A 50 7.602 5.089 2.413 1.00 0.95 C ATOM 691 CD GLU A 50 8.658 6.171 2.445 1.00 1.45 C ATOM 692 OE1 GLU A 50 8.383 7.263 2.986 1.00 1.80 O ATOM 693 OE2 GLU A 50 9.770 5.935 1.923 1.00 1.91 O ATOM 0 H GLU A 50 7.363 3.661 0.189 1.00 0.56 H new ATOM 0 HA GLU A 50 5.197 3.736 2.024 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.775 5.942 0.630 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.777 6.153 2.055 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.250 4.902 3.428 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.050 4.162 2.056 1.00 0.95 H new ATOM 700 N ARG A 51 4.478 4.389 -1.021 1.00 0.56 N ATOM 701 CA ARG A 51 3.392 4.730 -1.931 1.00 0.61 C ATOM 702 C ARG A 51 2.431 3.556 -2.055 1.00 0.53 C ATOM 703 O ARG A 51 1.799 3.353 -3.087 1.00 0.65 O ATOM 704 CB ARG A 51 3.932 5.122 -3.306 1.00 0.74 C ATOM 705 CG ARG A 51 5.107 6.087 -3.247 1.00 0.90 C ATOM 706 CD ARG A 51 4.723 7.417 -2.618 1.00 1.18 C ATOM 707 NE ARG A 51 3.867 8.217 -3.488 1.00 1.63 N ATOM 708 CZ ARG A 51 3.308 9.371 -3.119 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.474 9.828 -1.881 1.00 2.32 N ATOM 710 NH2 ARG A 51 2.590 10.069 -3.989 1.00 3.10 N ATOM 0 H ARG A 51 5.284 3.952 -1.468 1.00 0.56 H new ATOM 0 HA ARG A 51 2.857 5.587 -1.523 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.239 4.221 -3.837 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.129 5.576 -3.887 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.918 5.636 -2.674 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.486 6.259 -4.255 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.208 7.235 -1.675 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.627 7.980 -2.385 1.00 1.18 H new ATOM 0 HE ARG A 51 3.686 7.875 -4.432 1.00 1.63 H new ATOM 0 HH11 ARG A 51 4.030 9.296 -1.211 1.00 2.32 H new ATOM 0 HH12 ARG A 51 3.046 10.710 -1.601 1.00 2.32 H new ATOM 0 HH21 ARG A 51 2.465 9.724 -4.941 1.00 3.10 H new ATOM 0 HH22 ARG A 51 2.163 10.951 -3.706 1.00 3.10 H new ATOM 724 N ARG A 52 2.364 2.765 -0.999 1.00 0.44 N ATOM 725 CA ARG A 52 1.365 1.716 -0.878 1.00 0.47 C ATOM 726 C ARG A 52 0.450 2.034 0.290 1.00 0.47 C ATOM 727 O ARG A 52 -0.545 1.354 0.543 1.00 0.63 O ATOM 728 CB ARG A 52 2.041 0.355 -0.686 1.00 0.55 C ATOM 729 CG ARG A 52 2.647 -0.203 -1.964 1.00 0.65 C ATOM 730 CD ARG A 52 1.603 -0.917 -2.812 1.00 0.85 C ATOM 731 NE ARG A 52 0.392 -0.120 -3.002 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.843 -0.582 -2.798 1.00 1.41 C ATOM 733 NH1 ARG A 52 -1.033 -1.828 -2.373 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.890 0.204 -3.008 1.00 1.74 N ATOM 0 H ARG A 52 2.998 2.831 -0.203 1.00 0.44 H new ATOM 0 HA ARG A 52 0.773 1.668 -1.792 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.823 0.449 0.067 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.309 -0.355 -0.299 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.093 0.608 -2.540 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.450 -0.896 -1.714 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.032 -1.156 -3.785 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.340 -1.863 -2.338 1.00 0.85 H new ATOM 0 HE ARG A 52 0.498 0.847 -3.309 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.232 -2.436 -2.201 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.980 -2.176 -2.219 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.752 1.163 -3.326 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.833 -0.151 -2.852 1.00 1.74 H new ATOM 748 N ARG A 53 0.817 3.086 0.995 1.00 0.47 N ATOM 749 CA ARG A 53 0.067 3.557 2.143 1.00 0.53 C ATOM 750 C ARG A 53 -0.796 4.748 1.747 1.00 0.44 C ATOM 751 O ARG A 53 -0.271 5.811 1.417 1.00 0.45 O ATOM 752 CB ARG A 53 1.031 3.948 3.261 1.00 0.68 C ATOM 753 CG ARG A 53 1.979 2.826 3.655 1.00 1.16 C ATOM 754 CD ARG A 53 2.980 3.278 4.702 1.00 1.17 C ATOM 755 NE ARG A 53 2.325 3.709 5.933 1.00 1.68 N ATOM 756 CZ ARG A 53 2.965 3.931 7.076 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.282 3.780 7.146 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.287 4.306 8.152 1.00 2.90 N ATOM 0 H ARG A 53 1.647 3.641 0.787 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.584 2.759 2.501 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.614 4.813 2.943 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.457 4.254 4.136 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.405 1.983 4.040 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.511 2.472 2.772 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.667 2.461 4.923 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.577 4.098 4.303 1.00 1.17 H new ATOM 0 HE ARG A 53 1.315 3.848 5.915 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.807 3.492 6.320 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.769 3.952 8.026 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.275 4.424 8.102 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.777 4.477 9.030 1.00 2.90 H new ATOM 772 N CYS A 54 -2.109 4.552 1.741 1.00 0.46 N ATOM 773 CA CYS A 54 -3.042 5.614 1.390 1.00 0.46 C ATOM 774 C CYS A 54 -2.766 6.880 2.198 1.00 0.52 C ATOM 775 O CYS A 54 -2.731 6.848 3.426 1.00 0.69 O ATOM 776 CB CYS A 54 -4.481 5.155 1.622 1.00 0.59 C ATOM 777 SG CYS A 54 -5.724 6.387 1.171 1.00 0.64 S ATOM 0 H CYS A 54 -2.552 3.664 1.976 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.904 5.844 0.333 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.659 4.246 1.047 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.605 4.897 2.674 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.798 5.786 0.753 1.00 0.64 H new ATOM 782 N LEU A 55 -2.578 7.993 1.497 1.00 0.51 N ATOM 783 CA LEU A 55 -2.294 9.270 2.143 1.00 0.64 C ATOM 784 C LEU A 55 -3.561 9.868 2.754 1.00 0.78 C ATOM 785 O LEU A 55 -3.503 10.847 3.495 1.00 0.97 O ATOM 786 CB LEU A 55 -1.681 10.266 1.145 1.00 0.72 C ATOM 787 CG LEU A 55 -0.279 9.927 0.611 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.670 9.587 1.750 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.329 8.796 -0.407 1.00 1.07 C ATOM 0 H LEU A 55 -2.617 8.037 0.479 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.575 9.081 2.940 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.357 10.357 0.295 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.637 11.245 1.623 1.00 0.72 H new ATOM 0 HG LEU A 55 0.102 10.813 0.103 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.654 9.351 1.345 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.750 10.440 2.424 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.287 8.726 2.298 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.679 8.583 -0.763 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.745 7.904 0.061 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.956 9.091 -1.248 1.00 1.07 H new ATOM 801 N ARG A 56 -4.704 9.272 2.438 1.00 0.86 N ATOM 802 CA ARG A 56 -5.978 9.721 2.961 1.00 1.10 C ATOM 803 C ARG A 56 -6.809 8.509 3.352 1.00 1.27 C ATOM 804 O ARG A 56 -7.804 8.198 2.696 1.00 1.87 O ATOM 805 CB ARG A 56 -6.755 10.532 1.920 1.00 1.24 C ATOM 806 CG ARG A 56 -5.942 11.581 1.175 1.00 1.28 C ATOM 807 CD ARG A 56 -6.840 12.528 0.386 1.00 1.54 C ATOM 808 NE ARG A 56 -8.045 11.866 -0.126 1.00 1.89 N ATOM 809 CZ ARG A 56 -8.479 11.947 -1.386 1.00 2.58 C ATOM 810 NH1 ARG A 56 -7.764 12.593 -2.302 1.00 2.98 N ATOM 811 NH2 ARG A 56 -9.631 11.376 -1.726 1.00 3.38 N ATOM 0 H ARG A 56 -4.769 8.468 1.814 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.786 10.357 3.825 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -7.183 9.843 1.192 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.588 11.028 2.418 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.345 12.152 1.886 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.245 11.089 0.496 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.131 13.362 1.024 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -6.277 12.946 -0.448 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.590 11.304 0.527 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -6.879 13.030 -2.044 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -8.100 12.652 -3.263 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.180 10.878 -1.025 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -9.966 11.436 -2.688 1.00 3.38 H new ATOM 825 N ILE A 57 -6.366 7.790 4.375 1.00 1.08 N ATOM 826 CA ILE A 57 -7.102 6.625 4.861 1.00 1.25 C ATOM 827 C ILE A 57 -8.462 7.052 5.408 1.00 1.56 C ATOM 828 O ILE A 57 -8.584 7.463 6.565 1.00 1.90 O ATOM 829 CB ILE A 57 -6.320 5.855 5.949 1.00 1.42 C ATOM 830 CG1 ILE A 57 -4.953 5.418 5.414 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.117 4.641 6.415 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.085 4.729 6.445 1.00 2.03 C ATOM 0 H ILE A 57 -5.505 7.990 4.884 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.240 5.953 4.014 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.165 6.518 6.800 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.102 4.745 4.570 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.425 6.293 5.035 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.554 4.108 7.181 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -8.071 4.969 6.828 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -7.296 3.977 5.569 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.134 4.449 5.992 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -3.904 5.406 7.279 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.591 3.834 6.807 1.00 2.03 H new