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 -44:sc= 0.4 USER MOD Set 1.2: A 30 CYS SG : rot 42:sc= 1.58 USER MOD Set 1.3: A 33 CYS SG : rot -106:sc= 1.65 USER MOD Set 1.4: A 49 CYS SG : rot 24:sc= 1.19 USER MOD Set 2.1: A 15 CYS SG : rot -31:sc= 2.61 USER MOD Set 2.2: A 18 CYS SG : rot -49:sc= -1.04! USER MOD Set 2.3: A 21 CYS SG : rot -100:sc= 1.66 USER MOD Set 2.4: A 54 CYS SG : rot 32:sc= 0.327 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.00534 USER MOD Single : A 32 THR OG1 : rot 130:sc= -0.0281 USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= -0.0069 (180deg=-0.147) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.027 3.911 0.727 1.00 1.51 N ATOM 224 CA CYS A 15 -9.272 4.435 0.161 1.00 1.58 C ATOM 225 C CYS A 15 -9.567 3.854 -1.224 1.00 1.54 C ATOM 226 O CYS A 15 -10.724 3.748 -1.624 1.00 1.81 O ATOM 227 CB CYS A 15 -9.216 5.964 0.073 1.00 1.49 C ATOM 228 SG CYS A 15 -8.099 6.604 -1.202 1.00 1.54 S ATOM 0 HA CYS A 15 -10.078 4.133 0.830 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -10.220 6.341 -0.120 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.907 6.360 1.040 1.00 1.49 H new ATOM 0 HG CYS A 15 -7.099 5.787 -1.352 1.00 1.54 H new ATOM 233 N GLY A 16 -8.518 3.483 -1.952 1.00 1.34 N ATOM 234 CA GLY A 16 -8.694 2.961 -3.295 1.00 1.36 C ATOM 235 C GLY A 16 -8.778 4.054 -4.350 1.00 1.23 C ATOM 236 O GLY A 16 -8.702 3.770 -5.544 1.00 1.31 O ATOM 0 H GLY A 16 -7.550 3.535 -1.636 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.863 2.297 -3.533 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.602 2.360 -3.329 1.00 1.36 H new ATOM 240 N GLU A 17 -8.903 5.303 -3.915 1.00 1.13 N ATOM 241 CA GLU A 17 -9.138 6.409 -4.839 1.00 1.11 C ATOM 242 C GLU A 17 -7.897 7.276 -5.045 1.00 0.93 C ATOM 243 O GLU A 17 -7.686 7.813 -6.132 1.00 0.95 O ATOM 244 CB GLU A 17 -10.284 7.281 -4.331 1.00 1.32 C ATOM 245 CG GLU A 17 -11.608 6.546 -4.218 1.00 1.55 C ATOM 246 CD GLU A 17 -12.054 5.947 -5.536 1.00 2.06 C ATOM 247 OE1 GLU A 17 -12.583 6.694 -6.381 1.00 2.12 O ATOM 248 OE2 GLU A 17 -11.878 4.725 -5.733 1.00 2.66 O ATOM 0 H GLU A 17 -8.846 5.575 -2.934 1.00 1.13 H new ATOM 0 HA GLU A 17 -9.396 5.967 -5.802 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -10.017 7.683 -3.353 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -10.407 8.131 -5.002 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.518 5.754 -3.475 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -12.373 7.235 -3.858 1.00 1.55 H new ATOM 255 N CYS A 18 -7.071 7.417 -4.015 1.00 0.84 N ATOM 256 CA CYS A 18 -5.912 8.296 -4.108 1.00 0.76 C ATOM 257 C CYS A 18 -4.766 7.613 -4.847 1.00 0.59 C ATOM 258 O CYS A 18 -4.785 6.394 -5.040 1.00 0.55 O ATOM 259 CB CYS A 18 -5.449 8.762 -2.724 1.00 0.84 C ATOM 260 SG CYS A 18 -4.499 7.546 -1.777 1.00 1.26 S ATOM 0 H CYS A 18 -7.179 6.942 -3.119 1.00 0.84 H new ATOM 0 HA CYS A 18 -6.216 9.175 -4.676 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -4.842 9.659 -2.845 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -6.326 9.047 -2.142 1.00 0.84 H new ATOM 0 HG CYS A 18 -5.122 6.405 -1.788 1.00 1.26 H new ATOM 265 N ALA A 19 -3.781 8.415 -5.250 1.00 0.62 N ATOM 266 CA ALA A 19 -2.632 7.951 -6.030 1.00 0.59 C ATOM 267 C ALA A 19 -2.054 6.639 -5.507 1.00 0.46 C ATOM 268 O ALA A 19 -2.159 5.612 -6.171 1.00 0.49 O ATOM 269 CB ALA A 19 -1.554 9.023 -6.054 1.00 0.74 C ATOM 0 H ALA A 19 -3.757 9.413 -5.043 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.989 7.760 -7.042 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.703 8.670 -6.636 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -1.953 9.930 -6.508 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -1.232 9.238 -5.035 1.00 0.74 H new ATOM 275 N ALA A 20 -1.465 6.677 -4.309 1.00 0.37 N ATOM 276 CA ALA A 20 -0.810 5.507 -3.720 1.00 0.32 C ATOM 277 C ALA A 20 -1.723 4.283 -3.673 1.00 0.29 C ATOM 278 O ALA A 20 -1.247 3.156 -3.728 1.00 0.35 O ATOM 279 CB ALA A 20 -0.305 5.830 -2.325 1.00 0.36 C ATOM 0 H ALA A 20 -1.429 7.512 -3.725 1.00 0.37 H new ATOM 0 HA ALA A 20 0.031 5.258 -4.367 1.00 0.32 H new ATOM 0 HB1 ALA A 20 0.179 4.950 -1.901 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.412 6.649 -2.378 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.144 6.123 -1.693 1.00 0.36 H new ATOM 285 N CYS A 21 -3.027 4.500 -3.570 1.00 0.32 N ATOM 286 CA CYS A 21 -3.976 3.393 -3.539 1.00 0.42 C ATOM 287 C CYS A 21 -4.133 2.744 -4.916 1.00 0.47 C ATOM 288 O CYS A 21 -4.347 1.538 -5.015 1.00 0.59 O ATOM 289 CB CYS A 21 -5.334 3.859 -3.019 1.00 0.53 C ATOM 290 SG CYS A 21 -5.429 4.004 -1.219 1.00 0.64 S ATOM 0 H CYS A 21 -3.451 5.426 -3.507 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.576 2.642 -2.858 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.568 4.827 -3.463 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.099 3.160 -3.357 1.00 0.53 H new ATOM 0 HG CYS A 21 -6.022 2.956 -0.730 1.00 0.64 H new ATOM 295 N GLN A 22 -4.009 3.539 -5.973 1.00 0.49 N ATOM 296 CA GLN A 22 -4.205 3.037 -7.332 1.00 0.62 C ATOM 297 C GLN A 22 -2.914 2.455 -7.895 1.00 0.56 C ATOM 298 O GLN A 22 -2.861 2.015 -9.044 1.00 0.63 O ATOM 299 CB GLN A 22 -4.724 4.147 -8.248 1.00 0.78 C ATOM 300 CG GLN A 22 -6.052 4.737 -7.804 1.00 0.91 C ATOM 301 CD GLN A 22 -6.595 5.744 -8.795 1.00 1.45 C ATOM 302 OE1 GLN A 22 -7.340 5.392 -9.708 1.00 2.02 O ATOM 303 NE2 GLN A 22 -6.224 7.002 -8.626 1.00 1.87 N ATOM 0 H GLN A 22 -3.775 4.530 -5.918 1.00 0.49 H new ATOM 0 HA GLN A 22 -4.949 2.241 -7.287 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.981 4.943 -8.296 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.832 3.751 -9.258 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -6.777 3.934 -7.671 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.927 5.217 -6.833 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.604 7.252 -7.855 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -6.558 7.722 -9.266 1.00 1.87 H new ATOM 312 N VAL A 23 -1.874 2.483 -7.083 1.00 0.48 N ATOM 313 CA VAL A 23 -0.588 1.907 -7.442 1.00 0.48 C ATOM 314 C VAL A 23 -0.620 0.389 -7.216 1.00 0.49 C ATOM 315 O VAL A 23 -1.485 -0.119 -6.496 1.00 0.85 O ATOM 316 CB VAL A 23 0.528 2.570 -6.598 1.00 0.49 C ATOM 317 CG1 VAL A 23 1.913 2.123 -7.022 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.419 4.079 -6.692 1.00 0.55 C ATOM 0 H VAL A 23 -1.895 2.906 -6.155 1.00 0.48 H new ATOM 0 HA VAL A 23 -0.381 2.092 -8.496 1.00 0.48 H new ATOM 0 HB VAL A 23 0.387 2.253 -5.565 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.661 2.616 -6.400 1.00 0.57 H new ATOM 0 HG12 VAL A 23 1.998 1.043 -6.905 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.077 2.389 -8.066 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.207 4.539 -6.096 1.00 0.55 H new ATOM 0 HG22 VAL A 23 0.524 4.387 -7.732 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.553 4.398 -6.316 1.00 0.55 H new ATOM 328 N THR A 24 0.296 -0.337 -7.842 1.00 0.51 N ATOM 329 CA THR A 24 0.346 -1.785 -7.692 1.00 0.58 C ATOM 330 C THR A 24 1.724 -2.249 -7.219 1.00 0.54 C ATOM 331 O THR A 24 1.835 -3.071 -6.306 1.00 0.65 O ATOM 332 CB THR A 24 -0.006 -2.489 -9.017 1.00 0.73 C ATOM 333 OG1 THR A 24 -1.224 -1.946 -9.539 1.00 1.46 O ATOM 334 CG2 THR A 24 -0.170 -3.989 -8.815 1.00 1.29 C ATOM 0 H THR A 24 1.012 0.051 -8.456 1.00 0.51 H new ATOM 0 HA THR A 24 -0.392 -2.055 -6.937 1.00 0.58 H new ATOM 0 HB THR A 24 0.811 -2.322 -9.720 1.00 0.73 H new ATOM 0 HG1 THR A 24 -1.446 -2.393 -10.382 1.00 1.46 H new ATOM 0 HG21 THR A 24 -0.418 -4.459 -9.767 1.00 1.29 H new ATOM 0 HG22 THR A 24 0.761 -4.409 -8.435 1.00 1.29 H new ATOM 0 HG23 THR A 24 -0.971 -4.174 -8.099 1.00 1.29 H new ATOM 342 N GLU A 25 2.767 -1.711 -7.832 1.00 0.52 N ATOM 343 CA GLU A 25 4.131 -2.120 -7.522 1.00 0.58 C ATOM 344 C GLU A 25 4.846 -1.044 -6.717 1.00 0.53 C ATOM 345 O GLU A 25 4.329 0.060 -6.546 1.00 0.61 O ATOM 346 CB GLU A 25 4.905 -2.383 -8.812 1.00 0.75 C ATOM 347 CG GLU A 25 4.250 -3.408 -9.720 1.00 0.99 C ATOM 348 CD GLU A 25 4.982 -3.552 -11.034 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.796 -2.696 -11.924 1.00 1.88 O ATOM 350 OE2 GLU A 25 5.736 -4.535 -11.189 1.00 1.72 O ATOM 0 H GLU A 25 2.696 -0.989 -8.549 1.00 0.52 H new ATOM 0 HA GLU A 25 4.086 -3.034 -6.930 1.00 0.58 H new ATOM 0 HB2 GLU A 25 5.014 -1.445 -9.357 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.909 -2.724 -8.559 1.00 0.75 H new ATOM 0 HG2 GLU A 25 4.220 -4.373 -9.214 1.00 0.99 H new ATOM 0 HG3 GLU A 25 3.217 -3.116 -9.911 1.00 0.99 H new ATOM 357 N ASP A 26 6.028 -1.375 -6.214 1.00 0.52 N ATOM 358 CA ASP A 26 6.855 -0.396 -5.524 1.00 0.58 C ATOM 359 C ASP A 26 7.360 0.636 -6.528 1.00 0.47 C ATOM 360 O ASP A 26 7.769 0.293 -7.638 1.00 0.51 O ATOM 361 CB ASP A 26 8.027 -1.073 -4.800 1.00 0.76 C ATOM 362 CG ASP A 26 9.216 -1.355 -5.699 1.00 0.85 C ATOM 363 OD1 ASP A 26 9.267 -2.447 -6.308 1.00 0.86 O ATOM 364 OD2 ASP A 26 10.109 -0.489 -5.785 1.00 1.08 O ATOM 0 H ASP A 26 6.433 -2.309 -6.271 1.00 0.52 H new ATOM 0 HA ASP A 26 6.252 0.105 -4.767 1.00 0.58 H new ATOM 0 HB2 ASP A 26 8.349 -0.438 -3.975 1.00 0.76 H new ATOM 0 HB3 ASP A 26 7.681 -2.010 -4.365 1.00 0.76 H new ATOM 369 N CYS A 27 7.276 1.905 -6.149 1.00 0.45 N ATOM 370 CA CYS A 27 7.624 3.002 -7.041 1.00 0.51 C ATOM 371 C CYS A 27 9.110 3.005 -7.418 1.00 0.52 C ATOM 372 O CYS A 27 9.491 3.545 -8.454 1.00 0.64 O ATOM 373 CB CYS A 27 7.253 4.340 -6.405 1.00 0.60 C ATOM 374 SG CYS A 27 8.522 5.011 -5.312 1.00 0.99 S ATOM 0 H CYS A 27 6.967 2.201 -5.223 1.00 0.45 H new ATOM 0 HA CYS A 27 7.053 2.856 -7.958 1.00 0.51 H new ATOM 0 HB2 CYS A 27 7.050 5.062 -7.196 1.00 0.60 H new ATOM 0 HB3 CYS A 27 6.329 4.218 -5.840 1.00 0.60 H new ATOM 0 HG CYS A 27 8.990 4.062 -4.556 1.00 0.99 H new ATOM 379 N GLY A 28 9.942 2.406 -6.565 1.00 0.47 N ATOM 380 CA GLY A 28 11.375 2.388 -6.801 1.00 0.61 C ATOM 381 C GLY A 28 12.060 3.713 -6.495 1.00 0.70 C ATOM 382 O GLY A 28 13.171 3.956 -6.964 1.00 0.88 O ATOM 0 H GLY A 28 9.645 1.932 -5.712 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.826 1.606 -6.190 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.560 2.125 -7.842 1.00 0.61 H new ATOM 386 N ALA A 29 11.407 4.581 -5.719 1.00 0.65 N ATOM 387 CA ALA A 29 11.988 5.882 -5.383 1.00 0.81 C ATOM 388 C ALA A 29 11.875 6.245 -3.891 1.00 0.73 C ATOM 389 O ALA A 29 11.985 7.418 -3.539 1.00 0.96 O ATOM 390 CB ALA A 29 11.347 6.970 -6.232 1.00 1.05 C ATOM 0 H ALA A 29 10.486 4.409 -5.316 1.00 0.65 H new ATOM 0 HA ALA A 29 13.054 5.808 -5.600 1.00 0.81 H new ATOM 0 HB1 ALA A 29 11.784 7.935 -5.977 1.00 1.05 H new ATOM 0 HB2 ALA A 29 11.523 6.759 -7.287 1.00 1.05 H new ATOM 0 HB3 ALA A 29 10.274 6.996 -6.041 1.00 1.05 H new ATOM 396 N CYS A 30 11.661 5.268 -3.011 1.00 0.53 N ATOM 397 CA CYS A 30 11.658 5.551 -1.571 1.00 0.54 C ATOM 398 C CYS A 30 12.873 4.911 -0.929 1.00 0.47 C ATOM 399 O CYS A 30 13.340 3.879 -1.400 1.00 0.45 O ATOM 400 CB CYS A 30 10.421 4.987 -0.868 1.00 0.67 C ATOM 401 SG CYS A 30 8.843 5.348 -1.645 1.00 0.78 S ATOM 0 H CYS A 30 11.491 4.293 -3.259 1.00 0.53 H new ATOM 0 HA CYS A 30 11.663 6.636 -1.462 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.530 3.905 -0.797 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.399 5.373 0.151 1.00 0.67 H new ATOM 0 HG CYS A 30 8.953 5.213 -2.933 1.00 0.78 H new ATOM 406 N SER A 31 13.366 5.498 0.150 1.00 0.63 N ATOM 407 CA SER A 31 14.414 4.871 0.945 1.00 0.74 C ATOM 408 C SER A 31 14.008 3.442 1.321 1.00 0.66 C ATOM 409 O SER A 31 14.842 2.540 1.414 1.00 0.74 O ATOM 410 CB SER A 31 14.672 5.695 2.207 1.00 1.00 C ATOM 411 OG SER A 31 14.837 7.069 1.891 1.00 1.64 O ATOM 0 H SER A 31 13.059 6.407 0.496 1.00 0.63 H new ATOM 0 HA SER A 31 15.330 4.830 0.355 1.00 0.74 H new ATOM 0 HB2 SER A 31 13.840 5.575 2.901 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.564 5.324 2.712 1.00 1.00 H new ATOM 0 HG SER A 31 14.999 7.577 2.713 1.00 1.64 H new ATOM 417 N THR A 32 12.705 3.250 1.498 1.00 0.59 N ATOM 418 CA THR A 32 12.141 1.986 1.883 1.00 0.62 C ATOM 419 C THR A 32 12.091 0.993 0.720 1.00 0.56 C ATOM 420 O THR A 32 12.627 -0.106 0.817 1.00 0.69 O ATOM 421 CB THR A 32 10.729 2.236 2.402 1.00 0.69 C ATOM 422 OG1 THR A 32 10.167 3.367 1.723 1.00 1.07 O ATOM 423 CG2 THR A 32 10.721 2.473 3.904 1.00 0.90 C ATOM 0 H THR A 32 12.011 3.987 1.373 1.00 0.59 H new ATOM 0 HA THR A 32 12.774 1.544 2.652 1.00 0.62 H new ATOM 0 HB THR A 32 10.128 1.348 2.204 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.279 3.134 1.380 1.00 1.07 H new ATOM 0 HG21 THR A 32 9.699 2.648 4.239 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.125 1.598 4.413 1.00 0.90 H new ATOM 0 HG23 THR A 32 11.333 3.344 4.138 1.00 0.90 H new ATOM 431 N CYS A 33 11.445 1.371 -0.383 1.00 0.43 N ATOM 432 CA CYS A 33 11.292 0.454 -1.507 1.00 0.53 C ATOM 433 C CYS A 33 12.629 0.186 -2.210 1.00 0.58 C ATOM 434 O CYS A 33 12.742 -0.739 -3.009 1.00 0.70 O ATOM 435 CB CYS A 33 10.203 0.938 -2.484 1.00 0.63 C ATOM 436 SG CYS A 33 10.508 2.511 -3.328 1.00 0.62 S ATOM 0 H CYS A 33 11.026 2.291 -0.520 1.00 0.43 H new ATOM 0 HA CYS A 33 10.956 -0.502 -1.106 1.00 0.53 H new ATOM 0 HB2 CYS A 33 10.059 0.168 -3.242 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.266 1.023 -1.934 1.00 0.63 H new ATOM 0 HG CYS A 33 9.751 3.434 -2.812 1.00 0.62 H new ATOM 441 N LEU A 34 13.644 0.987 -1.891 1.00 0.55 N ATOM 442 CA LEU A 34 15.001 0.751 -2.392 1.00 0.69 C ATOM 443 C LEU A 34 15.718 -0.343 -1.602 1.00 0.81 C ATOM 444 O LEU A 34 16.837 -0.724 -1.939 1.00 0.97 O ATOM 445 CB LEU A 34 15.833 2.039 -2.362 1.00 0.69 C ATOM 446 CG LEU A 34 15.802 2.885 -3.641 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.380 3.139 -4.102 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.525 4.204 -3.417 1.00 1.14 C ATOM 0 H LEU A 34 13.555 1.805 -1.288 1.00 0.55 H new ATOM 0 HA LEU A 34 14.900 0.416 -3.424 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.484 2.655 -1.533 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.869 1.775 -2.149 1.00 0.69 H new ATOM 0 HG LEU A 34 16.314 2.326 -4.424 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.394 3.741 -5.010 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.888 2.188 -4.305 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.834 3.671 -3.323 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.496 4.795 -4.332 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.036 4.755 -2.614 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.562 4.009 -3.144 1.00 1.14 H new ATOM 460 N LEU A 35 15.080 -0.845 -0.551 1.00 0.82 N ATOM 461 CA LEU A 35 15.670 -1.909 0.254 1.00 1.01 C ATOM 462 C LEU A 35 15.553 -3.244 -0.470 1.00 1.17 C ATOM 463 O LEU A 35 16.437 -4.091 -0.351 1.00 1.41 O ATOM 464 CB LEU A 35 14.989 -1.996 1.625 1.00 1.08 C ATOM 465 CG LEU A 35 15.129 -0.752 2.506 1.00 1.08 C ATOM 466 CD1 LEU A 35 14.337 -0.921 3.793 1.00 1.26 C ATOM 467 CD2 LEU A 35 16.591 -0.476 2.817 1.00 1.20 C ATOM 0 H LEU A 35 14.160 -0.535 -0.237 1.00 0.82 H new ATOM 0 HA LEU A 35 16.724 -1.677 0.405 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.928 -2.196 1.473 1.00 1.08 H new ATOM 0 HB3 LEU A 35 15.400 -2.850 2.163 1.00 1.08 H new ATOM 0 HG LEU A 35 14.727 0.101 1.959 1.00 1.08 H new ATOM 0 HD11 LEU A 35 14.447 -0.028 4.408 1.00 1.26 H new ATOM 0 HD12 LEU A 35 13.284 -1.070 3.555 1.00 1.26 H new ATOM 0 HD13 LEU A 35 14.712 -1.786 4.340 1.00 1.26 H new ATOM 0 HD21 LEU A 35 16.668 0.412 3.444 1.00 1.20 H new ATOM 0 HD22 LEU A 35 17.019 -1.330 3.343 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.136 -0.312 1.887 1.00 1.20 H new ATOM 653 N LYS A 48 8.059 -0.923 3.614 1.00 0.93 N ATOM 654 CA LYS A 48 7.892 -1.023 2.171 1.00 0.80 C ATOM 655 C LYS A 48 7.762 0.359 1.541 1.00 0.65 C ATOM 656 O LYS A 48 7.833 1.372 2.235 1.00 0.71 O ATOM 657 CB LYS A 48 6.661 -1.862 1.824 1.00 1.03 C ATOM 658 CG LYS A 48 6.666 -3.253 2.435 1.00 1.44 C ATOM 659 CD LYS A 48 5.509 -4.090 1.914 1.00 1.97 C ATOM 660 CE LYS A 48 5.442 -5.444 2.600 1.00 2.35 C ATOM 661 NZ LYS A 48 5.081 -5.322 4.037 1.00 2.76 N ATOM 0 HA LYS A 48 8.780 -1.512 1.769 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.768 -1.333 2.158 1.00 1.03 H new ATOM 0 HB3 LYS A 48 6.590 -1.953 0.740 1.00 1.03 H new ATOM 0 HG2 LYS A 48 7.609 -3.750 2.206 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.602 -3.176 3.520 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.573 -3.555 2.072 1.00 1.97 H new ATOM 0 HD3 LYS A 48 5.617 -4.232 0.839 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.708 -6.071 2.094 1.00 2.35 H new ATOM 0 HE3 LYS A 48 6.406 -5.945 2.509 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.831 -6.259 4.413 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 5.890 -4.941 4.567 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.268 -4.681 4.138 1.00 2.76 H new ATOM 675 N CYS A 49 7.577 0.380 0.226 1.00 0.54 N ATOM 676 CA CYS A 49 7.355 1.610 -0.524 1.00 0.48 C ATOM 677 C CYS A 49 6.306 2.484 0.164 1.00 0.49 C ATOM 678 O CYS A 49 5.190 2.039 0.429 1.00 0.51 O ATOM 679 CB CYS A 49 6.896 1.248 -1.943 1.00 0.45 C ATOM 680 SG CYS A 49 6.673 2.645 -3.072 1.00 0.57 S ATOM 0 H CYS A 49 7.577 -0.460 -0.352 1.00 0.54 H new ATOM 0 HA CYS A 49 8.285 2.177 -0.569 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.625 0.565 -2.378 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.953 0.706 -1.873 1.00 0.45 H new ATOM 0 HG CYS A 49 7.405 3.644 -2.676 1.00 0.57 H new ATOM 685 N GLU A 50 6.676 3.728 0.451 1.00 0.56 N ATOM 686 CA GLU A 50 5.783 4.661 1.125 1.00 0.66 C ATOM 687 C GLU A 50 4.579 5.000 0.255 1.00 0.61 C ATOM 688 O GLU A 50 3.554 5.463 0.750 1.00 0.71 O ATOM 689 CB GLU A 50 6.537 5.932 1.506 1.00 0.83 C ATOM 690 CG GLU A 50 7.702 5.674 2.446 1.00 0.95 C ATOM 691 CD GLU A 50 8.339 6.951 2.947 1.00 1.45 C ATOM 692 OE1 GLU A 50 9.243 7.474 2.266 1.00 1.91 O ATOM 693 OE2 GLU A 50 7.942 7.434 4.030 1.00 1.80 O ATOM 0 H GLU A 50 7.593 4.114 0.226 1.00 0.56 H new ATOM 0 HA GLU A 50 5.416 4.181 2.032 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.908 6.413 0.601 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.845 6.630 1.977 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.355 5.088 3.297 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.453 5.075 1.931 1.00 0.95 H new ATOM 700 N ARG A 51 4.696 4.729 -1.039 1.00 0.56 N ATOM 701 CA ARG A 51 3.610 4.980 -1.978 1.00 0.61 C ATOM 702 C ARG A 51 2.679 3.771 -2.042 1.00 0.53 C ATOM 703 O ARG A 51 2.045 3.502 -3.061 1.00 0.65 O ATOM 704 CB ARG A 51 4.171 5.300 -3.364 1.00 0.74 C ATOM 705 CG ARG A 51 5.167 6.451 -3.359 1.00 0.90 C ATOM 706 CD ARG A 51 4.507 7.769 -2.977 1.00 1.18 C ATOM 707 NE ARG A 51 3.470 8.163 -3.931 1.00 1.63 N ATOM 708 CZ ARG A 51 2.603 9.154 -3.719 1.00 2.18 C ATOM 709 NH1 ARG A 51 2.644 9.850 -2.588 1.00 2.32 N ATOM 710 NH2 ARG A 51 1.697 9.453 -4.640 1.00 3.10 N ATOM 0 H ARG A 51 5.535 4.334 -1.463 1.00 0.56 H new ATOM 0 HA ARG A 51 3.037 5.840 -1.631 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.656 4.411 -3.766 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.347 5.544 -4.034 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.972 6.231 -2.658 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.620 6.544 -4.346 1.00 0.90 H new ATOM 0 HD2 ARG A 51 4.069 7.680 -1.983 1.00 1.18 H new ATOM 0 HD3 ARG A 51 5.265 8.551 -2.923 1.00 1.18 H new ATOM 0 HE ARG A 51 3.406 7.649 -4.810 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.341 9.627 -1.877 1.00 2.32 H new ATOM 0 HH12 ARG A 51 1.979 10.607 -2.431 1.00 2.32 H new ATOM 0 HH21 ARG A 51 1.663 8.925 -5.512 1.00 3.10 H new ATOM 0 HH22 ARG A 51 1.035 10.211 -4.476 1.00 3.10 H new ATOM 724 N ARG A 52 2.637 3.028 -0.948 1.00 0.44 N ATOM 725 CA ARG A 52 1.691 1.935 -0.790 1.00 0.47 C ATOM 726 C ARG A 52 0.737 2.260 0.347 1.00 0.47 C ATOM 727 O ARG A 52 -0.298 1.618 0.518 1.00 0.63 O ATOM 728 CB ARG A 52 2.432 0.619 -0.521 1.00 0.55 C ATOM 729 CG ARG A 52 3.419 0.230 -1.621 1.00 0.65 C ATOM 730 CD ARG A 52 2.731 -0.418 -2.817 1.00 0.85 C ATOM 731 NE ARG A 52 1.637 0.395 -3.340 1.00 0.91 N ATOM 732 CZ ARG A 52 0.518 -0.114 -3.843 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.425 -1.414 -4.086 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.498 0.680 -4.134 1.00 1.74 N ATOM 0 H ARG A 52 3.255 3.164 -0.148 1.00 0.44 H new ATOM 0 HA ARG A 52 1.120 1.813 -1.710 1.00 0.47 H new ATOM 0 HB2 ARG A 52 2.970 0.702 0.424 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.701 -0.181 -0.402 1.00 0.55 H new ATOM 0 HG2 ARG A 52 3.958 1.118 -1.952 1.00 0.65 H new ATOM 0 HG3 ARG A 52 4.159 -0.459 -1.214 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.464 -0.587 -3.606 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.346 -1.395 -2.525 1.00 0.85 H new ATOM 0 HE ARG A 52 1.737 1.410 -3.318 1.00 0.91 H new ATOM 0 HH11 ARG A 52 1.215 -2.028 -3.887 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -0.436 -1.800 -4.472 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -0.423 1.684 -3.972 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.357 0.288 -4.520 1.00 1.74 H new ATOM 748 N ARG A 53 1.105 3.268 1.126 1.00 0.47 N ATOM 749 CA ARG A 53 0.266 3.745 2.209 1.00 0.53 C ATOM 750 C ARG A 53 -0.649 4.850 1.705 1.00 0.44 C ATOM 751 O ARG A 53 -0.183 5.822 1.106 1.00 0.45 O ATOM 752 CB ARG A 53 1.120 4.278 3.357 1.00 0.68 C ATOM 753 CG ARG A 53 2.178 3.308 3.837 1.00 1.16 C ATOM 754 CD ARG A 53 2.992 3.912 4.965 1.00 1.17 C ATOM 755 NE ARG A 53 3.579 5.201 4.597 1.00 1.68 N ATOM 756 CZ ARG A 53 4.837 5.553 4.862 1.00 2.02 C ATOM 757 NH1 ARG A 53 5.650 4.715 5.502 1.00 1.82 N ATOM 758 NH2 ARG A 53 5.278 6.748 4.492 1.00 2.90 N ATOM 0 H ARG A 53 1.986 3.772 1.024 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.333 2.910 2.573 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.605 5.201 3.038 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.469 4.533 4.193 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.705 2.387 4.177 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.836 3.042 3.010 1.00 1.16 H new ATOM 0 HD2 ARG A 53 2.356 4.042 5.840 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.786 3.221 5.248 1.00 1.17 H new ATOM 0 HE ARG A 53 2.988 5.873 4.107 1.00 1.68 H new ATOM 0 HH11 ARG A 53 5.311 3.798 5.792 1.00 1.82 H new ATOM 0 HH12 ARG A 53 6.612 4.990 5.702 1.00 1.82 H new ATOM 0 HH21 ARG A 53 4.655 7.394 4.007 1.00 2.90 H new ATOM 0 HH22 ARG A 53 6.240 7.021 4.693 1.00 2.90 H new ATOM 772 N CYS A 54 -1.943 4.680 1.923 1.00 0.46 N ATOM 773 CA CYS A 54 -2.924 5.703 1.598 1.00 0.46 C ATOM 774 C CYS A 54 -2.500 7.045 2.196 1.00 0.52 C ATOM 775 O CYS A 54 -2.043 7.110 3.335 1.00 0.69 O ATOM 776 CB CYS A 54 -4.290 5.289 2.139 1.00 0.59 C ATOM 777 SG CYS A 54 -5.641 6.375 1.637 1.00 0.64 S ATOM 0 H CYS A 54 -2.342 3.833 2.328 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.988 5.812 0.515 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.509 4.275 1.804 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.245 5.262 3.228 1.00 0.59 H new ATOM 0 HG CYS A 54 -5.388 6.866 0.460 1.00 0.64 H new ATOM 782 N LEU A 55 -2.669 8.111 1.422 1.00 0.51 N ATOM 783 CA LEU A 55 -2.187 9.431 1.813 1.00 0.64 C ATOM 784 C LEU A 55 -3.035 10.016 2.937 1.00 0.78 C ATOM 785 O LEU A 55 -2.544 10.789 3.757 1.00 0.97 O ATOM 786 CB LEU A 55 -2.183 10.388 0.609 1.00 0.72 C ATOM 787 CG LEU A 55 -1.109 10.138 -0.465 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.285 10.157 0.145 1.00 1.28 C ATOM 789 CD2 LEU A 55 -1.351 8.829 -1.194 1.00 1.07 C ATOM 0 H LEU A 55 -3.138 8.087 0.517 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.166 9.314 2.175 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -3.161 10.338 0.131 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -2.062 11.405 0.982 1.00 0.72 H new ATOM 0 HG LEU A 55 -1.178 10.947 -1.192 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.026 9.978 -0.634 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.468 11.129 0.603 1.00 1.28 H new ATOM 0 HD13 LEU A 55 0.361 9.378 0.904 1.00 1.28 H new ATOM 0 HD21 LEU A 55 -0.575 8.682 -1.946 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -1.326 8.005 -0.481 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -2.326 8.858 -1.680 1.00 1.07 H new ATOM 801 N ARG A 56 -4.311 9.655 2.971 1.00 0.86 N ATOM 802 CA ARG A 56 -5.196 10.110 4.037 1.00 1.10 C ATOM 803 C ARG A 56 -5.457 8.999 5.046 1.00 1.27 C ATOM 804 O ARG A 56 -6.106 9.213 6.069 1.00 1.87 O ATOM 805 CB ARG A 56 -6.520 10.613 3.468 1.00 1.24 C ATOM 806 CG ARG A 56 -6.401 11.915 2.695 1.00 1.28 C ATOM 807 CD ARG A 56 -7.756 12.375 2.192 1.00 1.54 C ATOM 808 NE ARG A 56 -8.733 12.452 3.276 1.00 1.89 N ATOM 809 CZ ARG A 56 -10.027 12.173 3.135 1.00 2.58 C ATOM 810 NH1 ARG A 56 -10.515 11.848 1.944 1.00 2.98 N ATOM 811 NH2 ARG A 56 -10.834 12.223 4.186 1.00 3.38 N ATOM 0 H ARG A 56 -4.755 9.052 2.278 1.00 0.86 H new ATOM 0 HA ARG A 56 -4.696 10.933 4.548 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.936 9.849 2.812 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.227 10.750 4.286 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.967 12.683 3.335 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.723 11.781 1.852 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.657 13.353 1.720 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -8.114 11.686 1.427 1.00 1.54 H new ATOM 0 HE ARG A 56 -8.403 12.737 4.198 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -9.898 11.811 1.133 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -11.507 11.635 1.840 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -10.463 12.475 5.102 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -11.826 12.009 4.078 1.00 3.38 H new ATOM 825 N ILE A 57 -4.916 7.819 4.742 1.00 1.08 N ATOM 826 CA ILE A 57 -5.155 6.599 5.504 1.00 1.25 C ATOM 827 C ILE A 57 -6.631 6.462 5.889 1.00 1.56 C ATOM 828 O ILE A 57 -6.981 6.267 7.051 1.00 1.90 O ATOM 829 CB ILE A 57 -4.256 6.536 6.752 1.00 1.42 C ATOM 830 CG1 ILE A 57 -2.803 6.839 6.378 1.00 1.57 C ATOM 831 CG2 ILE A 57 -4.349 5.159 7.405 1.00 1.61 C ATOM 832 CD1 ILE A 57 -1.859 6.828 7.558 1.00 2.03 C ATOM 0 H ILE A 57 -4.291 7.685 3.947 1.00 1.08 H new ATOM 0 HA ILE A 57 -4.898 5.757 4.861 1.00 1.25 H new ATOM 0 HB ILE A 57 -4.601 7.287 7.463 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -2.465 6.106 5.646 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -2.757 7.815 5.896 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -3.708 5.130 8.286 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -5.380 4.965 7.700 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -4.025 4.397 6.696 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -0.848 7.051 7.217 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -2.172 7.581 8.281 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -1.875 5.845 8.028 1.00 2.03 H new