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 -42:sc= 1.51 USER MOD Set 1.2: A 30 CYS SG : rot 45:sc= 1.65 USER MOD Set 1.3: A 33 CYS SG : rot -110:sc= 1.65 USER MOD Set 1.4: A 49 CYS SG : rot 28:sc= 1.28 USER MOD Set 2.1: A 15 CYS SG : rot -24:sc= 2.34 USER MOD Set 2.2: A 18 CYS SG : rot -121:sc= 0.456 USER MOD Set 2.3: A 21 CYS SG : rot 86:sc= 1.46 USER MOD Set 2.4: A 54 CYS SG : rot 144:sc= 0.927 USER MOD Single : A 22 GLN : amide:sc= -0.895 K(o=-0.89,f=-5.8!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00205 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -168:sc=-0.00716 (180deg=-0.166) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.415 4.942 0.075 1.00 1.51 N ATOM 224 CA CYS A 15 -9.440 5.808 -0.505 1.00 1.58 C ATOM 225 C CYS A 15 -9.793 5.407 -1.942 1.00 1.54 C ATOM 226 O CYS A 15 -10.910 5.632 -2.405 1.00 1.81 O ATOM 227 CB CYS A 15 -8.954 7.259 -0.494 1.00 1.49 C ATOM 228 SG CYS A 15 -7.564 7.585 -1.613 1.00 1.54 S ATOM 0 HA CYS A 15 -10.338 5.701 0.103 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.785 7.911 -0.765 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.659 7.524 0.521 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.910 6.482 -1.825 1.00 1.54 H new ATOM 233 N GLY A 16 -8.832 4.809 -2.640 1.00 1.34 N ATOM 234 CA GLY A 16 -9.034 4.455 -4.030 1.00 1.36 C ATOM 235 C GLY A 16 -8.803 5.626 -4.970 1.00 1.23 C ATOM 236 O GLY A 16 -8.984 5.499 -6.179 1.00 1.31 O ATOM 0 H GLY A 16 -7.916 4.564 -2.265 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.359 3.642 -4.296 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.050 4.082 -4.162 1.00 1.36 H new ATOM 240 N GLU A 17 -8.400 6.767 -4.417 1.00 1.13 N ATOM 241 CA GLU A 17 -8.207 7.974 -5.215 1.00 1.11 C ATOM 242 C GLU A 17 -6.743 8.410 -5.251 1.00 0.93 C ATOM 243 O GLU A 17 -6.237 8.812 -6.297 1.00 0.95 O ATOM 244 CB GLU A 17 -9.056 9.116 -4.658 1.00 1.32 C ATOM 245 CG GLU A 17 -10.532 8.784 -4.543 1.00 1.55 C ATOM 246 CD GLU A 17 -11.352 9.972 -4.095 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.259 10.349 -2.908 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.087 10.541 -4.929 1.00 2.12 O ATOM 0 H GLU A 17 -8.201 6.881 -3.423 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.517 7.738 -6.233 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.677 9.391 -3.673 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.939 9.989 -5.300 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.900 8.434 -5.507 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.664 7.966 -3.835 1.00 1.55 H new ATOM 255 N CYS A 18 -6.059 8.306 -4.115 1.00 0.84 N ATOM 256 CA CYS A 18 -4.705 8.843 -3.994 1.00 0.76 C ATOM 257 C CYS A 18 -3.699 7.976 -4.736 1.00 0.59 C ATOM 258 O CYS A 18 -3.979 6.809 -5.024 1.00 0.55 O ATOM 259 CB CYS A 18 -4.289 8.955 -2.520 1.00 0.84 C ATOM 260 SG CYS A 18 -3.845 7.378 -1.740 1.00 1.26 S ATOM 0 H CYS A 18 -6.416 7.859 -3.271 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.712 9.837 -4.442 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.439 9.634 -2.446 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.107 9.406 -1.958 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.621 7.165 -0.719 1.00 1.26 H new ATOM 265 N ALA A 19 -2.541 8.560 -5.044 1.00 0.62 N ATOM 266 CA ALA A 19 -1.476 7.868 -5.766 1.00 0.59 C ATOM 267 C ALA A 19 -1.241 6.469 -5.212 1.00 0.46 C ATOM 268 O ALA A 19 -1.314 5.489 -5.946 1.00 0.49 O ATOM 269 CB ALA A 19 -0.189 8.676 -5.708 1.00 0.74 C ATOM 0 H ALA A 19 -2.316 9.525 -4.800 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.791 7.768 -6.805 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.596 8.149 -6.250 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.352 9.653 -6.164 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.112 8.806 -4.669 1.00 0.74 H new ATOM 275 N ALA A 20 -0.996 6.392 -3.906 1.00 0.37 N ATOM 276 CA ALA A 20 -0.712 5.126 -3.230 1.00 0.32 C ATOM 277 C ALA A 20 -1.769 4.061 -3.520 1.00 0.29 C ATOM 278 O ALA A 20 -1.456 2.876 -3.608 1.00 0.35 O ATOM 279 CB ALA A 20 -0.601 5.356 -1.733 1.00 0.36 C ATOM 0 H ALA A 20 -0.988 7.203 -3.287 1.00 0.37 H new ATOM 0 HA ALA A 20 0.235 4.753 -3.619 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.389 4.410 -1.234 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.206 6.061 -1.532 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.540 5.763 -1.357 1.00 0.36 H new ATOM 285 N CYS A 21 -3.015 4.488 -3.670 1.00 0.32 N ATOM 286 CA CYS A 21 -4.108 3.569 -3.952 1.00 0.42 C ATOM 287 C CYS A 21 -4.054 3.062 -5.392 1.00 0.47 C ATOM 288 O CYS A 21 -4.508 1.955 -5.687 1.00 0.59 O ATOM 289 CB CYS A 21 -5.451 4.239 -3.670 1.00 0.53 C ATOM 290 SG CYS A 21 -5.922 4.230 -1.923 1.00 0.64 S ATOM 0 H CYS A 21 -3.294 5.467 -3.601 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.999 2.707 -3.293 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.412 5.270 -4.020 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.226 3.735 -4.248 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.388 5.253 -1.324 1.00 0.64 H new ATOM 295 N GLN A 22 -3.492 3.872 -6.278 1.00 0.49 N ATOM 296 CA GLN A 22 -3.397 3.516 -7.688 1.00 0.62 C ATOM 297 C GLN A 22 -2.117 2.723 -7.950 1.00 0.56 C ATOM 298 O GLN A 22 -2.021 1.978 -8.926 1.00 0.63 O ATOM 299 CB GLN A 22 -3.424 4.778 -8.557 1.00 0.78 C ATOM 300 CG GLN A 22 -4.543 5.754 -8.201 1.00 0.91 C ATOM 301 CD GLN A 22 -5.940 5.211 -8.464 1.00 1.45 C ATOM 302 OE1 GLN A 22 -6.187 4.006 -8.404 1.00 2.02 O ATOM 303 NE2 GLN A 22 -6.870 6.107 -8.756 1.00 1.87 N ATOM 0 H GLN A 22 -3.094 4.782 -6.045 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.253 2.893 -7.948 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -2.466 5.290 -8.465 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -3.530 4.485 -9.602 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.459 6.019 -7.147 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -4.407 6.672 -8.773 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -6.629 7.097 -8.797 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -7.827 5.807 -8.940 1.00 1.87 H new ATOM 312 N VAL A 23 -1.141 2.888 -7.065 1.00 0.48 N ATOM 313 CA VAL A 23 0.129 2.177 -7.164 1.00 0.48 C ATOM 314 C VAL A 23 -0.063 0.708 -6.808 1.00 0.49 C ATOM 315 O VAL A 23 -0.732 0.383 -5.828 1.00 0.85 O ATOM 316 CB VAL A 23 1.187 2.787 -6.219 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.517 2.069 -6.346 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.366 4.268 -6.487 1.00 0.55 C ATOM 0 H VAL A 23 -1.206 3.515 -6.263 1.00 0.48 H new ATOM 0 HA VAL A 23 0.479 2.269 -8.192 1.00 0.48 H new ATOM 0 HB VAL A 23 0.825 2.660 -5.199 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.241 2.522 -5.668 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.389 1.017 -6.090 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.879 2.152 -7.371 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.116 4.673 -5.808 1.00 0.55 H new ATOM 0 HG22 VAL A 23 1.692 4.415 -7.517 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.419 4.783 -6.329 1.00 0.55 H new ATOM 328 N THR A 24 0.510 -0.174 -7.607 1.00 0.51 N ATOM 329 CA THR A 24 0.357 -1.602 -7.394 1.00 0.58 C ATOM 330 C THR A 24 1.644 -2.240 -6.871 1.00 0.54 C ATOM 331 O THR A 24 1.600 -3.160 -6.053 1.00 0.65 O ATOM 332 CB THR A 24 -0.080 -2.300 -8.695 1.00 0.73 C ATOM 333 OG1 THR A 24 0.670 -1.777 -9.800 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.567 -2.098 -8.947 1.00 1.29 C ATOM 0 H THR A 24 1.087 0.074 -8.411 1.00 0.51 H new ATOM 0 HA THR A 24 -0.416 -1.734 -6.637 1.00 0.58 H new ATOM 0 HB THR A 24 0.112 -3.368 -8.593 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.391 -2.224 -10.626 1.00 1.46 H new ATOM 0 HG21 THR A 24 -1.851 -2.600 -9.872 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.137 -2.516 -8.117 1.00 1.29 H new ATOM 0 HG23 THR A 24 -1.780 -1.032 -9.033 1.00 1.29 H new ATOM 342 N GLU A 25 2.785 -1.744 -7.334 1.00 0.52 N ATOM 343 CA GLU A 25 4.074 -2.314 -6.959 1.00 0.58 C ATOM 344 C GLU A 25 4.988 -1.244 -6.382 1.00 0.53 C ATOM 345 O GLU A 25 4.598 -0.086 -6.256 1.00 0.61 O ATOM 346 CB GLU A 25 4.740 -2.971 -8.171 1.00 0.75 C ATOM 347 CG GLU A 25 3.895 -4.058 -8.816 1.00 0.99 C ATOM 348 CD GLU A 25 4.612 -4.750 -9.955 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.568 -4.231 -11.088 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.219 -5.814 -9.728 1.00 1.72 O ATOM 0 H GLU A 25 2.844 -0.948 -7.970 1.00 0.52 H new ATOM 0 HA GLU A 25 3.901 -3.073 -6.196 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.960 -2.204 -8.914 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.694 -3.399 -7.863 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.621 -4.796 -8.062 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.968 -3.621 -9.187 1.00 0.99 H new ATOM 357 N ASP A 26 6.200 -1.637 -6.024 1.00 0.52 N ATOM 358 CA ASP A 26 7.189 -0.696 -5.508 1.00 0.58 C ATOM 359 C ASP A 26 7.516 0.359 -6.563 1.00 0.47 C ATOM 360 O ASP A 26 7.966 0.044 -7.664 1.00 0.51 O ATOM 361 CB ASP A 26 8.463 -1.423 -5.049 1.00 0.76 C ATOM 362 CG ASP A 26 9.123 -2.239 -6.144 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.619 -3.336 -6.465 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.149 -1.784 -6.694 1.00 1.08 O ATOM 0 H ASP A 26 6.526 -2.602 -6.080 1.00 0.52 H new ATOM 0 HA ASP A 26 6.763 -0.197 -4.638 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.176 -0.688 -4.675 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.216 -2.081 -4.216 1.00 0.76 H new ATOM 369 N CYS A 27 7.235 1.613 -6.223 1.00 0.45 N ATOM 370 CA CYS A 27 7.403 2.728 -7.148 1.00 0.51 C ATOM 371 C CYS A 27 8.861 2.915 -7.581 1.00 0.52 C ATOM 372 O CYS A 27 9.132 3.479 -8.639 1.00 0.64 O ATOM 373 CB CYS A 27 6.888 4.020 -6.517 1.00 0.60 C ATOM 374 SG CYS A 27 8.077 4.837 -5.430 1.00 0.99 S ATOM 0 H CYS A 27 6.886 1.884 -5.304 1.00 0.45 H new ATOM 0 HA CYS A 27 6.822 2.491 -8.039 1.00 0.51 H new ATOM 0 HB2 CYS A 27 6.604 4.711 -7.311 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.985 3.799 -5.948 1.00 0.60 H new ATOM 0 HG CYS A 27 8.679 3.947 -4.698 1.00 0.99 H new ATOM 379 N GLY A 28 9.789 2.455 -6.746 1.00 0.47 N ATOM 380 CA GLY A 28 11.200 2.587 -7.054 1.00 0.61 C ATOM 381 C GLY A 28 11.768 3.960 -6.731 1.00 0.70 C ATOM 382 O GLY A 28 12.883 4.280 -7.143 1.00 0.88 O ATOM 0 H GLY A 28 9.587 1.992 -5.860 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.757 1.833 -6.498 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.353 2.380 -8.113 1.00 0.61 H new ATOM 386 N ALA A 29 11.022 4.777 -5.991 1.00 0.65 N ATOM 387 CA ALA A 29 11.494 6.117 -5.649 1.00 0.81 C ATOM 388 C ALA A 29 11.458 6.417 -4.143 1.00 0.73 C ATOM 389 O ALA A 29 11.611 7.569 -3.742 1.00 0.96 O ATOM 390 CB ALA A 29 10.694 7.161 -6.409 1.00 1.05 C ATOM 0 H ALA A 29 10.101 4.540 -5.621 1.00 0.65 H new ATOM 0 HA ALA A 29 12.542 6.158 -5.945 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.053 8.156 -6.147 1.00 1.05 H new ATOM 0 HB2 ALA A 29 10.814 7.002 -7.481 1.00 1.05 H new ATOM 0 HB3 ALA A 29 9.640 7.075 -6.145 1.00 1.05 H new ATOM 396 N CYS A 30 11.259 5.403 -3.302 1.00 0.53 N ATOM 397 CA CYS A 30 11.346 5.611 -1.857 1.00 0.54 C ATOM 398 C CYS A 30 12.607 4.940 -1.354 1.00 0.47 C ATOM 399 O CYS A 30 12.870 3.795 -1.707 1.00 0.45 O ATOM 400 CB CYS A 30 10.162 4.991 -1.110 1.00 0.67 C ATOM 401 SG CYS A 30 8.539 5.319 -1.808 1.00 0.78 S ATOM 0 H CYS A 30 11.041 4.448 -3.588 1.00 0.53 H new ATOM 0 HA CYS A 30 11.346 6.686 -1.675 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.308 3.912 -1.069 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.175 5.354 -0.082 1.00 0.67 H new ATOM 0 HG CYS A 30 8.581 5.161 -3.098 1.00 0.78 H new ATOM 406 N SER A 31 13.367 5.637 -0.522 1.00 0.63 N ATOM 407 CA SER A 31 14.535 5.053 0.126 1.00 0.74 C ATOM 408 C SER A 31 14.171 3.732 0.809 1.00 0.66 C ATOM 409 O SER A 31 15.028 2.877 1.036 1.00 0.74 O ATOM 410 CB SER A 31 15.111 6.040 1.143 1.00 1.00 C ATOM 411 OG SER A 31 15.428 7.275 0.521 1.00 1.64 O ATOM 0 H SER A 31 13.196 6.612 -0.278 1.00 0.63 H new ATOM 0 HA SER A 31 15.289 4.845 -0.633 1.00 0.74 H new ATOM 0 HB2 SER A 31 14.391 6.205 1.944 1.00 1.00 H new ATOM 0 HB3 SER A 31 16.006 5.618 1.600 1.00 1.00 H new ATOM 0 HG SER A 31 15.793 7.893 1.188 1.00 1.64 H new ATOM 417 N THR A 32 12.891 3.584 1.132 1.00 0.59 N ATOM 418 CA THR A 32 12.373 2.363 1.718 1.00 0.62 C ATOM 419 C THR A 32 12.145 1.274 0.657 1.00 0.56 C ATOM 420 O THR A 32 12.674 0.170 0.780 1.00 0.69 O ATOM 421 CB THR A 32 11.056 2.639 2.459 1.00 0.69 C ATOM 422 OG1 THR A 32 11.171 3.852 3.214 1.00 1.07 O ATOM 423 CG2 THR A 32 10.719 1.493 3.392 1.00 0.90 C ATOM 0 H THR A 32 12.187 4.309 0.993 1.00 0.59 H new ATOM 0 HA THR A 32 13.121 2.002 2.424 1.00 0.62 H new ATOM 0 HB THR A 32 10.258 2.739 1.723 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.329 4.026 3.684 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.783 1.707 3.908 1.00 0.90 H new ATOM 0 HG22 THR A 32 10.614 0.574 2.816 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.518 1.373 4.124 1.00 0.90 H new ATOM 431 N CYS A 33 11.363 1.576 -0.389 1.00 0.43 N ATOM 432 CA CYS A 33 11.056 0.572 -1.413 1.00 0.53 C ATOM 433 C CYS A 33 12.283 0.251 -2.270 1.00 0.58 C ATOM 434 O CYS A 33 12.261 -0.666 -3.087 1.00 0.70 O ATOM 435 CB CYS A 33 9.846 0.978 -2.286 1.00 0.63 C ATOM 436 SG CYS A 33 10.081 2.375 -3.418 1.00 0.62 S ATOM 0 H CYS A 33 10.939 2.490 -0.546 1.00 0.43 H new ATOM 0 HA CYS A 33 10.774 -0.340 -0.886 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.547 0.111 -2.875 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.014 1.215 -1.623 1.00 0.63 H new ATOM 0 HG CYS A 33 9.394 3.395 -2.997 1.00 0.62 H new ATOM 441 N LEU A 34 13.348 1.024 -2.088 1.00 0.55 N ATOM 442 CA LEU A 34 14.626 0.732 -2.724 1.00 0.69 C ATOM 443 C LEU A 34 15.360 -0.379 -1.977 1.00 0.81 C ATOM 444 O LEU A 34 16.266 -1.010 -2.519 1.00 0.97 O ATOM 445 CB LEU A 34 15.498 1.994 -2.793 1.00 0.69 C ATOM 446 CG LEU A 34 15.333 2.844 -4.063 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.870 3.055 -4.397 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.025 4.187 -3.900 1.00 1.14 C ATOM 0 H LEU A 34 13.351 1.860 -1.503 1.00 0.55 H new ATOM 0 HA LEU A 34 14.428 0.392 -3.741 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.273 2.618 -1.928 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.543 1.697 -2.709 1.00 0.69 H new ATOM 0 HG LEU A 34 15.798 2.301 -4.886 1.00 0.78 H new ATOM 0 HD11 LEU A 34 13.786 3.660 -5.300 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.391 2.090 -4.561 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.378 3.568 -3.570 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.897 4.775 -4.809 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.587 4.722 -3.057 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.088 4.029 -3.716 1.00 1.14 H new ATOM 460 N LEU A 35 14.955 -0.626 -0.738 1.00 0.82 N ATOM 461 CA LEU A 35 15.591 -1.652 0.078 1.00 1.01 C ATOM 462 C LEU A 35 15.113 -3.033 -0.342 1.00 1.17 C ATOM 463 O LEU A 35 15.899 -3.846 -0.834 1.00 1.41 O ATOM 464 CB LEU A 35 15.273 -1.441 1.561 1.00 1.08 C ATOM 465 CG LEU A 35 15.714 -0.102 2.153 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.249 0.011 3.597 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.226 0.052 2.063 1.00 1.20 C ATOM 0 H LEU A 35 14.191 -0.131 -0.277 1.00 0.82 H new ATOM 0 HA LEU A 35 16.668 -1.578 -0.071 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.197 -1.541 1.700 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.744 -2.242 2.131 1.00 1.08 H new ATOM 0 HG LEU A 35 15.256 0.701 1.576 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.569 0.968 4.008 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.162 -0.056 3.635 1.00 1.26 H new ATOM 0 HD13 LEU A 35 15.683 -0.799 4.183 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.520 1.011 2.489 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.707 -0.754 2.617 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.535 0.009 1.018 1.00 1.20 H new ATOM 653 N LYS A 48 8.439 -0.969 3.270 1.00 0.93 N ATOM 654 CA LYS A 48 7.332 -0.921 2.326 1.00 0.80 C ATOM 655 C LYS A 48 7.293 0.435 1.637 1.00 0.65 C ATOM 656 O LYS A 48 7.511 1.471 2.266 1.00 0.71 O ATOM 657 CB LYS A 48 5.998 -1.166 3.040 1.00 1.03 C ATOM 658 CG LYS A 48 5.775 -2.607 3.467 1.00 1.44 C ATOM 659 CD LYS A 48 4.436 -2.771 4.166 1.00 1.97 C ATOM 660 CE LYS A 48 4.159 -4.226 4.512 1.00 2.35 C ATOM 661 NZ LYS A 48 3.979 -5.067 3.298 1.00 2.76 N ATOM 0 HA LYS A 48 7.484 -1.705 1.584 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.947 -0.526 3.921 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.185 -0.865 2.380 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.815 -3.258 2.594 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.578 -2.920 4.135 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.424 -2.171 5.076 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.641 -2.391 3.524 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.984 -4.620 5.106 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.263 -4.287 5.130 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.596 -5.994 3.572 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 3.319 -4.598 2.646 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.897 -5.197 2.827 1.00 2.76 H new ATOM 675 N CYS A 49 7.041 0.409 0.336 1.00 0.54 N ATOM 676 CA CYS A 49 6.920 1.615 -0.471 1.00 0.48 C ATOM 677 C CYS A 49 5.906 2.584 0.136 1.00 0.49 C ATOM 678 O CYS A 49 4.789 2.199 0.478 1.00 0.51 O ATOM 679 CB CYS A 49 6.514 1.222 -1.898 1.00 0.45 C ATOM 680 SG CYS A 49 6.263 2.605 -3.037 1.00 0.57 S ATOM 0 H CYS A 49 6.914 -0.454 -0.192 1.00 0.54 H new ATOM 0 HA CYS A 49 7.882 2.127 -0.496 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.283 0.568 -2.310 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.593 0.641 -1.849 1.00 0.45 H new ATOM 0 HG CYS A 49 7.003 3.609 -2.670 1.00 0.57 H new ATOM 685 N GLU A 50 6.313 3.847 0.261 1.00 0.56 N ATOM 686 CA GLU A 50 5.464 4.888 0.831 1.00 0.66 C ATOM 687 C GLU A 50 4.214 5.111 -0.009 1.00 0.61 C ATOM 688 O GLU A 50 3.260 5.740 0.438 1.00 0.71 O ATOM 689 CB GLU A 50 6.248 6.195 0.956 1.00 0.83 C ATOM 690 CG GLU A 50 7.405 6.118 1.938 1.00 0.95 C ATOM 691 CD GLU A 50 6.940 5.943 3.369 1.00 1.45 C ATOM 692 OE1 GLU A 50 6.531 4.821 3.732 1.00 1.91 O ATOM 693 OE2 GLU A 50 6.978 6.926 4.139 1.00 1.80 O ATOM 0 H GLU A 50 7.235 4.174 -0.028 1.00 0.56 H new ATOM 0 HA GLU A 50 5.150 4.557 1.821 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.633 6.474 -0.025 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.569 6.988 1.269 1.00 0.83 H new ATOM 0 HG2 GLU A 50 8.054 5.285 1.666 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.003 7.026 1.862 1.00 0.95 H new ATOM 700 N ARG A 51 4.220 4.608 -1.235 1.00 0.56 N ATOM 701 CA ARG A 51 3.059 4.723 -2.102 1.00 0.61 C ATOM 702 C ARG A 51 2.225 3.452 -2.042 1.00 0.53 C ATOM 703 O ARG A 51 1.655 3.013 -3.036 1.00 0.65 O ATOM 704 CB ARG A 51 3.477 5.033 -3.537 1.00 0.74 C ATOM 705 CG ARG A 51 4.335 6.285 -3.675 1.00 0.90 C ATOM 706 CD ARG A 51 3.592 7.544 -3.241 1.00 1.18 C ATOM 707 NE ARG A 51 3.462 7.641 -1.786 1.00 1.63 N ATOM 708 CZ ARG A 51 3.399 8.787 -1.115 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.407 9.944 -1.763 1.00 2.32 N ATOM 710 NH2 ARG A 51 3.317 8.771 0.209 1.00 3.10 N ATOM 0 H ARG A 51 5.013 4.118 -1.650 1.00 0.56 H new ATOM 0 HA ARG A 51 2.447 5.553 -1.747 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.028 4.181 -3.936 1.00 0.74 H new ATOM 0 HB3 ARG A 51 2.582 5.149 -4.148 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.238 6.173 -3.074 1.00 0.90 H new ATOM 0 HG3 ARG A 51 4.654 6.393 -4.712 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.120 8.421 -3.615 1.00 1.18 H new ATOM 0 HD3 ARG A 51 2.600 7.551 -3.693 1.00 1.18 H new ATOM 0 HE ARG A 51 3.417 6.773 -1.252 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.462 9.958 -2.781 1.00 2.32 H new ATOM 0 HH12 ARG A 51 3.358 10.820 -1.243 1.00 2.32 H new ATOM 0 HH21 ARG A 51 3.303 7.882 0.708 1.00 3.10 H new ATOM 0 HH22 ARG A 51 3.268 9.648 0.728 1.00 3.10 H new ATOM 724 N ARG A 52 2.185 2.850 -0.868 1.00 0.44 N ATOM 725 CA ARG A 52 1.299 1.726 -0.623 1.00 0.47 C ATOM 726 C ARG A 52 0.352 2.061 0.511 1.00 0.47 C ATOM 727 O ARG A 52 -0.788 1.594 0.556 1.00 0.63 O ATOM 728 CB ARG A 52 2.102 0.460 -0.313 1.00 0.55 C ATOM 729 CG ARG A 52 2.829 -0.106 -1.525 1.00 0.65 C ATOM 730 CD ARG A 52 1.880 -0.852 -2.455 1.00 0.85 C ATOM 731 NE ARG A 52 0.697 -0.061 -2.801 1.00 0.91 N ATOM 732 CZ ARG A 52 -0.552 -0.521 -2.732 1.00 1.41 C ATOM 733 NH1 ARG A 52 -0.787 -1.759 -2.300 1.00 1.79 N ATOM 734 NH2 ARG A 52 -1.568 0.259 -3.071 1.00 1.74 N ATOM 0 H ARG A 52 2.756 3.121 -0.068 1.00 0.44 H new ATOM 0 HA ARG A 52 0.714 1.533 -1.522 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.830 0.682 0.467 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.429 -0.300 0.086 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.311 0.705 -2.071 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.618 -0.781 -1.193 1.00 0.65 H new ATOM 0 HD2 ARG A 52 2.410 -1.125 -3.367 1.00 0.85 H new ATOM 0 HD3 ARG A 52 1.566 -1.781 -1.979 1.00 0.85 H new ATOM 0 HE ARG A 52 0.837 0.900 -3.114 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.010 -2.358 -2.021 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -1.744 -2.108 -2.248 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.395 1.214 -3.386 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -2.523 -0.095 -3.017 1.00 1.74 H new ATOM 748 N ARG A 53 0.838 2.886 1.413 1.00 0.47 N ATOM 749 CA ARG A 53 0.023 3.397 2.500 1.00 0.53 C ATOM 750 C ARG A 53 -0.787 4.592 2.019 1.00 0.44 C ATOM 751 O ARG A 53 -0.233 5.617 1.621 1.00 0.45 O ATOM 752 CB ARG A 53 0.887 3.782 3.706 1.00 0.68 C ATOM 753 CG ARG A 53 2.056 4.695 3.370 1.00 1.16 C ATOM 754 CD ARG A 53 2.775 5.151 4.626 1.00 1.17 C ATOM 755 NE ARG A 53 1.909 5.960 5.484 1.00 1.68 N ATOM 756 CZ ARG A 53 1.992 5.988 6.812 1.00 2.02 C ATOM 757 NH1 ARG A 53 2.908 5.260 7.444 1.00 1.82 N ATOM 758 NH2 ARG A 53 1.159 6.748 7.510 1.00 2.90 N ATOM 0 H ARG A 53 1.801 3.221 1.417 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.659 2.609 2.820 1.00 0.53 H new ATOM 0 HB2 ARG A 53 0.257 4.274 4.447 1.00 0.68 H new ATOM 0 HB3 ARG A 53 1.272 2.873 4.168 1.00 0.68 H new ATOM 0 HG2 ARG A 53 2.755 4.171 2.718 1.00 1.16 H new ATOM 0 HG3 ARG A 53 1.696 5.563 2.818 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.125 4.281 5.181 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.657 5.730 4.350 1.00 1.17 H new ATOM 0 HE ARG A 53 1.198 6.538 5.037 1.00 1.68 H new ATOM 0 HH11 ARG A 53 3.552 4.676 6.911 1.00 1.82 H new ATOM 0 HH12 ARG A 53 2.967 5.286 8.462 1.00 1.82 H new ATOM 0 HH21 ARG A 53 0.456 7.310 7.029 1.00 2.90 H new ATOM 0 HH22 ARG A 53 1.221 6.771 8.528 1.00 2.90 H new ATOM 772 N CYS A 54 -2.100 4.427 2.016 1.00 0.46 N ATOM 773 CA CYS A 54 -3.017 5.461 1.571 1.00 0.46 C ATOM 774 C CYS A 54 -2.754 6.788 2.288 1.00 0.52 C ATOM 775 O CYS A 54 -2.671 6.837 3.516 1.00 0.69 O ATOM 776 CB CYS A 54 -4.452 4.994 1.807 1.00 0.59 C ATOM 777 SG CYS A 54 -5.716 6.163 1.276 1.00 0.64 S ATOM 0 H CYS A 54 -2.560 3.570 2.323 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.861 5.634 0.506 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.604 4.051 1.283 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.585 4.793 2.870 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.733 5.513 0.794 1.00 0.64 H new ATOM 782 N LEU A 55 -2.608 7.857 1.509 1.00 0.51 N ATOM 783 CA LEU A 55 -2.393 9.193 2.060 1.00 0.64 C ATOM 784 C LEU A 55 -3.709 9.808 2.531 1.00 0.78 C ATOM 785 O LEU A 55 -3.728 10.894 3.106 1.00 0.97 O ATOM 786 CB LEU A 55 -1.742 10.123 1.023 1.00 0.72 C ATOM 787 CG LEU A 55 -0.295 9.796 0.629 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.557 9.552 1.865 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.237 8.605 -0.315 1.00 1.07 C ATOM 0 H LEU A 55 -2.635 7.824 0.490 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.722 9.086 2.912 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.353 10.110 0.121 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.769 11.141 1.412 1.00 0.72 H new ATOM 0 HG LEU A 55 0.111 10.658 0.100 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.579 9.322 1.563 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.556 10.445 2.490 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.148 8.714 2.429 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.801 8.398 -0.576 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.669 7.732 0.174 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.801 8.830 -1.220 1.00 1.07 H new ATOM 801 N ARG A 56 -4.803 9.107 2.274 1.00 0.86 N ATOM 802 CA ARG A 56 -6.128 9.577 2.637 1.00 1.10 C ATOM 803 C ARG A 56 -6.991 8.414 3.090 1.00 1.27 C ATOM 804 O ARG A 56 -7.930 8.022 2.397 1.00 1.87 O ATOM 805 CB ARG A 56 -6.805 10.276 1.460 1.00 1.24 C ATOM 806 CG ARG A 56 -6.382 11.719 1.262 1.00 1.28 C ATOM 807 CD ARG A 56 -7.306 12.416 0.281 1.00 1.54 C ATOM 808 NE ARG A 56 -8.703 12.314 0.700 1.00 1.89 N ATOM 809 CZ ARG A 56 -9.680 11.806 -0.051 1.00 2.58 C ATOM 810 NH1 ARG A 56 -9.428 11.392 -1.289 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.912 11.722 0.437 1.00 3.38 N ATOM 0 H ARG A 56 -4.796 8.199 1.809 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.016 10.291 3.453 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.589 9.718 0.549 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.885 10.243 1.606 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.396 12.242 2.218 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.357 11.756 0.894 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.025 13.466 0.197 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.188 11.975 -0.709 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.946 12.655 1.630 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.484 11.462 -1.668 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -10.179 11.004 -1.860 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -11.109 12.046 1.384 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.662 11.334 -0.135 1.00 3.38 H new ATOM 825 N ILE A 57 -6.643 7.841 4.228 1.00 1.08 N ATOM 826 CA ILE A 57 -7.400 6.731 4.782 1.00 1.25 C ATOM 827 C ILE A 57 -8.780 7.206 5.225 1.00 1.56 C ATOM 828 O ILE A 57 -8.939 7.790 6.298 1.00 1.90 O ATOM 829 CB ILE A 57 -6.667 6.071 5.972 1.00 1.42 C ATOM 830 CG1 ILE A 57 -5.267 5.616 5.545 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.471 4.889 6.505 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.443 5.030 6.672 1.00 2.03 C ATOM 0 H ILE A 57 -5.840 8.126 4.788 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.504 5.982 3.997 1.00 1.25 H new ATOM 0 HB ILE A 57 -6.567 6.807 6.770 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.363 4.873 4.753 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -4.733 6.466 5.121 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -6.940 4.436 7.342 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -8.449 5.235 6.840 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -7.599 4.150 5.714 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.466 4.732 6.291 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -4.315 5.777 7.455 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -4.954 4.159 7.082 1.00 2.03 H new