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= 0.164 USER MOD Set 1.2: A 30 CYS SG : rot 45:sc= -0.259! USER MOD Set 1.3: A 33 CYS SG : rot -113:sc= 1.68 USER MOD Set 1.4: A 49 CYS SG : rot 29:sc= 0.962 USER MOD Set 2.1: A 15 CYS SG : rot -25:sc= 1.93 USER MOD Set 2.2: A 18 CYS SG : rot -121:sc= 0.603 USER MOD Set 2.3: A 21 CYS SG : rot 89:sc= 1.5 USER MOD Set 2.4: A 54 CYS SG : rot 141:sc= 0.748 USER MOD Single : A 22 GLN : amide:sc= 0 K(o=0,f=-0.67) 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 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 172:sc=-0.00579 (180deg=-0.0808) USER MOD ----------------------------------------------------------------- ATOM 223 N CYS A 15 -8.529 4.587 -0.752 1.00 1.51 N ATOM 224 CA CYS A 15 -9.492 5.517 -1.343 1.00 1.58 C ATOM 225 C CYS A 15 -9.642 5.331 -2.857 1.00 1.54 C ATOM 226 O CYS A 15 -10.648 5.731 -3.440 1.00 1.81 O ATOM 227 CB CYS A 15 -9.062 6.957 -1.059 1.00 1.49 C ATOM 228 SG CYS A 15 -7.561 7.471 -1.937 1.00 1.54 S ATOM 0 HA CYS A 15 -10.458 5.305 -0.886 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.877 7.628 -1.331 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.900 7.071 0.013 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.839 6.425 -2.211 1.00 1.54 H new ATOM 233 N GLY A 16 -8.634 4.742 -3.494 1.00 1.34 N ATOM 234 CA GLY A 16 -8.665 4.567 -4.934 1.00 1.36 C ATOM 235 C GLY A 16 -8.382 5.851 -5.698 1.00 1.23 C ATOM 236 O GLY A 16 -8.433 5.866 -6.927 1.00 1.31 O ATOM 0 H GLY A 16 -7.796 4.383 -3.037 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -7.931 3.813 -5.218 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -9.643 4.185 -5.227 1.00 1.36 H new ATOM 240 N GLU A 17 -8.083 6.931 -4.979 1.00 1.13 N ATOM 241 CA GLU A 17 -7.846 8.227 -5.614 1.00 1.11 C ATOM 242 C GLU A 17 -6.411 8.714 -5.421 1.00 0.93 C ATOM 243 O GLU A 17 -5.845 9.353 -6.306 1.00 0.95 O ATOM 244 CB GLU A 17 -8.806 9.276 -5.054 1.00 1.32 C ATOM 245 CG GLU A 17 -10.271 8.915 -5.208 1.00 1.55 C ATOM 246 CD GLU A 17 -11.183 10.031 -4.755 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.384 10.179 -3.530 1.00 2.66 O ATOM 248 OE2 GLU A 17 -11.718 10.758 -5.618 1.00 2.12 O ATOM 0 H GLU A 17 -7.999 6.936 -3.962 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.018 8.090 -6.682 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -8.588 9.425 -3.996 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -8.622 10.227 -5.555 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -10.478 8.680 -6.252 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -10.485 8.016 -4.630 1.00 1.55 H new ATOM 255 N CYS A 18 -5.817 8.423 -4.268 1.00 0.84 N ATOM 256 CA CYS A 18 -4.488 8.946 -3.965 1.00 0.76 C ATOM 257 C CYS A 18 -3.412 8.152 -4.697 1.00 0.59 C ATOM 258 O CYS A 18 -3.650 7.008 -5.090 1.00 0.55 O ATOM 259 CB CYS A 18 -4.216 8.935 -2.452 1.00 0.84 C ATOM 260 SG CYS A 18 -3.829 7.306 -1.757 1.00 1.26 S ATOM 0 H CYS A 18 -6.225 7.838 -3.539 1.00 0.84 H new ATOM 0 HA CYS A 18 -4.456 9.979 -4.311 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.386 9.610 -2.242 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.090 9.335 -1.938 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.693 7.013 -0.831 1.00 1.26 H new ATOM 265 N ALA A 19 -2.248 8.772 -4.885 1.00 0.62 N ATOM 266 CA ALA A 19 -1.128 8.164 -5.607 1.00 0.59 C ATOM 267 C ALA A 19 -0.893 6.715 -5.187 1.00 0.46 C ATOM 268 O ALA A 19 -0.867 5.817 -6.024 1.00 0.49 O ATOM 269 CB ALA A 19 0.132 8.982 -5.386 1.00 0.74 C ATOM 0 H ALA A 19 -2.053 9.712 -4.541 1.00 0.62 H new ATOM 0 HA ALA A 19 -1.382 8.158 -6.667 1.00 0.59 H new ATOM 0 HB1 ALA A 19 0.962 8.525 -5.925 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.024 9.997 -5.752 1.00 0.74 H new ATOM 0 HB3 ALA A 19 0.364 9.012 -4.321 1.00 0.74 H new ATOM 275 N ALA A 20 -0.746 6.504 -3.883 1.00 0.37 N ATOM 276 CA ALA A 20 -0.517 5.176 -3.318 1.00 0.32 C ATOM 277 C ALA A 20 -1.568 4.160 -3.762 1.00 0.29 C ATOM 278 O ALA A 20 -1.278 2.975 -3.897 1.00 0.35 O ATOM 279 CB ALA A 20 -0.487 5.263 -1.803 1.00 0.36 C ATOM 0 H ALA A 20 -0.782 7.248 -3.187 1.00 0.37 H new ATOM 0 HA ALA A 20 0.445 4.825 -3.692 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.316 4.271 -1.385 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.317 5.931 -1.493 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.440 5.650 -1.442 1.00 0.36 H new ATOM 285 N CYS A 21 -2.789 4.625 -3.972 1.00 0.32 N ATOM 286 CA CYS A 21 -3.871 3.755 -4.413 1.00 0.42 C ATOM 287 C CYS A 21 -3.736 3.397 -5.891 1.00 0.47 C ATOM 288 O CYS A 21 -4.261 2.379 -6.343 1.00 0.59 O ATOM 289 CB CYS A 21 -5.221 4.412 -4.145 1.00 0.53 C ATOM 290 SG CYS A 21 -5.806 4.195 -2.451 1.00 0.64 S ATOM 0 H CYS A 21 -3.057 5.601 -3.844 1.00 0.32 H new ATOM 0 HA CYS A 21 -3.808 2.829 -3.842 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.146 5.478 -4.361 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -5.960 3.998 -4.832 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.352 5.160 -1.708 1.00 0.64 H new ATOM 295 N GLN A 22 -3.038 4.238 -6.637 1.00 0.49 N ATOM 296 CA GLN A 22 -2.819 4.002 -8.056 1.00 0.62 C ATOM 297 C GLN A 22 -1.601 3.109 -8.242 1.00 0.56 C ATOM 298 O GLN A 22 -1.474 2.396 -9.238 1.00 0.63 O ATOM 299 CB GLN A 22 -2.637 5.331 -8.788 1.00 0.78 C ATOM 300 CG GLN A 22 -3.790 6.298 -8.560 1.00 0.91 C ATOM 301 CD GLN A 22 -3.579 7.638 -9.235 1.00 1.45 C ATOM 302 OE1 GLN A 22 -2.448 8.089 -9.412 1.00 2.02 O ATOM 303 NE2 GLN A 22 -4.667 8.289 -9.607 1.00 1.87 N ATOM 0 H GLN A 22 -2.612 5.094 -6.282 1.00 0.49 H new ATOM 0 HA GLN A 22 -3.689 3.499 -8.479 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -1.709 5.797 -8.458 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -2.536 5.140 -9.856 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -4.712 5.851 -8.932 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -3.921 6.453 -7.489 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -5.587 7.881 -9.442 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -4.587 9.200 -10.059 1.00 1.87 H new ATOM 312 N VAL A 23 -0.711 3.171 -7.271 1.00 0.48 N ATOM 313 CA VAL A 23 0.444 2.294 -7.209 1.00 0.48 C ATOM 314 C VAL A 23 0.014 0.921 -6.689 1.00 0.49 C ATOM 315 O VAL A 23 -0.939 0.821 -5.919 1.00 0.85 O ATOM 316 CB VAL A 23 1.514 2.898 -6.278 1.00 0.49 C ATOM 317 CG1 VAL A 23 2.789 2.079 -6.284 1.00 0.57 C ATOM 318 CG2 VAL A 23 1.801 4.335 -6.675 1.00 0.55 C ATOM 0 H VAL A 23 -0.768 3.834 -6.498 1.00 0.48 H new ATOM 0 HA VAL A 23 0.868 2.185 -8.207 1.00 0.48 H new ATOM 0 HB VAL A 23 1.121 2.881 -5.262 1.00 0.49 H new ATOM 0 HG11 VAL A 23 3.519 2.537 -5.616 1.00 0.57 H new ATOM 0 HG12 VAL A 23 2.572 1.066 -5.945 1.00 0.57 H new ATOM 0 HG13 VAL A 23 3.195 2.044 -7.295 1.00 0.57 H new ATOM 0 HG21 VAL A 23 2.558 4.752 -6.011 1.00 0.55 H new ATOM 0 HG22 VAL A 23 2.164 4.363 -7.702 1.00 0.55 H new ATOM 0 HG23 VAL A 23 0.887 4.923 -6.597 1.00 0.55 H new ATOM 328 N THR A 24 0.690 -0.134 -7.116 1.00 0.51 N ATOM 329 CA THR A 24 0.339 -1.474 -6.668 1.00 0.58 C ATOM 330 C THR A 24 1.569 -2.241 -6.171 1.00 0.54 C ATOM 331 O THR A 24 1.465 -3.082 -5.276 1.00 0.65 O ATOM 332 CB THR A 24 -0.384 -2.269 -7.781 1.00 0.73 C ATOM 333 OG1 THR A 24 -0.745 -3.574 -7.311 1.00 1.46 O ATOM 334 CG2 THR A 24 0.478 -2.393 -9.031 1.00 1.29 C ATOM 0 H THR A 24 1.476 -0.091 -7.765 1.00 0.51 H new ATOM 0 HA THR A 24 -0.349 -1.362 -5.830 1.00 0.58 H new ATOM 0 HB THR A 24 -1.286 -1.717 -8.043 1.00 0.73 H new ATOM 0 HG1 THR A 24 -1.203 -4.064 -8.026 1.00 1.46 H new ATOM 0 HG21 THR A 24 -0.062 -2.957 -9.791 1.00 1.29 H new ATOM 0 HG22 THR A 24 0.710 -1.399 -9.413 1.00 1.29 H new ATOM 0 HG23 THR A 24 1.404 -2.912 -8.784 1.00 1.29 H new ATOM 342 N GLU A 25 2.728 -1.934 -6.736 1.00 0.52 N ATOM 343 CA GLU A 25 3.979 -2.568 -6.333 1.00 0.58 C ATOM 344 C GLU A 25 4.933 -1.528 -5.781 1.00 0.53 C ATOM 345 O GLU A 25 4.533 -0.397 -5.505 1.00 0.61 O ATOM 346 CB GLU A 25 4.626 -3.298 -7.516 1.00 0.75 C ATOM 347 CG GLU A 25 3.847 -4.515 -7.995 1.00 0.99 C ATOM 348 CD GLU A 25 3.667 -5.552 -6.906 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.667 -6.185 -6.512 1.00 1.72 O ATOM 350 OE2 GLU A 25 2.525 -5.745 -6.442 1.00 1.88 O ATOM 0 H GLU A 25 2.830 -1.244 -7.481 1.00 0.52 H new ATOM 0 HA GLU A 25 3.758 -3.300 -5.556 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.734 -2.599 -8.346 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.630 -3.612 -7.231 1.00 0.75 H new ATOM 0 HG2 GLU A 25 2.869 -4.198 -8.356 1.00 0.99 H new ATOM 0 HG3 GLU A 25 4.367 -4.966 -8.840 1.00 0.99 H new ATOM 357 N ASP A 26 6.182 -1.914 -5.596 1.00 0.52 N ATOM 358 CA ASP A 26 7.214 -0.959 -5.223 1.00 0.58 C ATOM 359 C ASP A 26 7.332 0.103 -6.312 1.00 0.47 C ATOM 360 O ASP A 26 7.757 -0.172 -7.432 1.00 0.51 O ATOM 361 CB ASP A 26 8.568 -1.648 -4.972 1.00 0.76 C ATOM 362 CG ASP A 26 9.096 -2.414 -6.171 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.689 -3.578 -6.364 1.00 0.86 O ATOM 364 OD2 ASP A 26 9.939 -1.863 -6.911 1.00 1.08 O ATOM 0 H ASP A 26 6.507 -2.876 -5.697 1.00 0.52 H new ATOM 0 HA ASP A 26 6.927 -0.485 -4.285 1.00 0.58 H new ATOM 0 HB2 ASP A 26 9.301 -0.895 -4.682 1.00 0.76 H new ATOM 0 HB3 ASP A 26 8.466 -2.333 -4.131 1.00 0.76 H new ATOM 369 N CYS A 27 6.884 1.308 -5.987 1.00 0.45 N ATOM 370 CA CYS A 27 6.831 2.400 -6.951 1.00 0.51 C ATOM 371 C CYS A 27 8.205 2.718 -7.550 1.00 0.52 C ATOM 372 O CYS A 27 8.303 3.179 -8.686 1.00 0.64 O ATOM 373 CB CYS A 27 6.252 3.654 -6.298 1.00 0.60 C ATOM 374 SG CYS A 27 7.433 4.575 -5.288 1.00 0.99 S ATOM 0 H CYS A 27 6.549 1.556 -5.056 1.00 0.45 H new ATOM 0 HA CYS A 27 6.184 2.074 -7.766 1.00 0.51 H new ATOM 0 HB2 CYS A 27 5.867 4.311 -7.078 1.00 0.60 H new ATOM 0 HB3 CYS A 27 5.404 3.368 -5.676 1.00 0.60 H new ATOM 0 HG CYS A 27 8.140 3.744 -4.581 1.00 0.99 H new ATOM 379 N GLY A 28 9.262 2.455 -6.785 1.00 0.47 N ATOM 380 CA GLY A 28 10.604 2.761 -7.243 1.00 0.61 C ATOM 381 C GLY A 28 10.995 4.208 -7.002 1.00 0.70 C ATOM 382 O GLY A 28 11.890 4.728 -7.664 1.00 0.88 O ATOM 0 H GLY A 28 9.211 2.036 -5.857 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.314 2.109 -6.734 1.00 0.61 H new ATOM 0 HA3 GLY A 28 10.677 2.543 -8.308 1.00 0.61 H new ATOM 386 N ALA A 29 10.328 4.864 -6.052 1.00 0.65 N ATOM 387 CA ALA A 29 10.635 6.257 -5.735 1.00 0.81 C ATOM 388 C ALA A 29 10.860 6.506 -4.234 1.00 0.73 C ATOM 389 O ALA A 29 11.248 7.608 -3.847 1.00 0.96 O ATOM 390 CB ALA A 29 9.534 7.163 -6.258 1.00 1.05 C ATOM 0 H ALA A 29 9.578 4.457 -5.493 1.00 0.65 H new ATOM 0 HA ALA A 29 11.578 6.490 -6.230 1.00 0.81 H new ATOM 0 HB1 ALA A 29 9.771 8.199 -6.017 1.00 1.05 H new ATOM 0 HB2 ALA A 29 9.453 7.051 -7.339 1.00 1.05 H new ATOM 0 HB3 ALA A 29 8.587 6.890 -5.793 1.00 1.05 H new ATOM 396 N CYS A 30 10.635 5.503 -3.383 1.00 0.53 N ATOM 397 CA CYS A 30 10.835 5.689 -1.945 1.00 0.54 C ATOM 398 C CYS A 30 12.189 5.126 -1.562 1.00 0.47 C ATOM 399 O CYS A 30 12.525 4.018 -1.971 1.00 0.45 O ATOM 400 CB CYS A 30 9.777 4.953 -1.116 1.00 0.67 C ATOM 401 SG CYS A 30 8.081 5.103 -1.695 1.00 0.78 S ATOM 0 H CYS A 30 10.321 4.572 -3.657 1.00 0.53 H new ATOM 0 HA CYS A 30 10.763 6.757 -1.739 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.038 3.895 -1.086 1.00 0.67 H new ATOM 0 HB3 CYS A 30 9.825 5.322 -0.092 1.00 0.67 H new ATOM 0 HG CYS A 30 8.045 4.931 -2.983 1.00 0.78 H new ATOM 406 N SER A 31 12.943 5.871 -0.768 1.00 0.63 N ATOM 407 CA SER A 31 14.230 5.408 -0.262 1.00 0.74 C ATOM 408 C SER A 31 14.115 4.004 0.341 1.00 0.66 C ATOM 409 O SER A 31 15.069 3.228 0.322 1.00 0.74 O ATOM 410 CB SER A 31 14.758 6.396 0.779 1.00 1.00 C ATOM 411 OG SER A 31 13.769 6.694 1.753 1.00 1.64 O ATOM 0 H SER A 31 12.684 6.807 -0.457 1.00 0.63 H new ATOM 0 HA SER A 31 14.931 5.354 -1.095 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.638 5.978 1.267 1.00 1.00 H new ATOM 0 HB3 SER A 31 15.074 7.315 0.285 1.00 1.00 H new ATOM 0 HG SER A 31 14.134 7.326 2.407 1.00 1.64 H new ATOM 417 N THR A 32 12.935 3.690 0.862 1.00 0.59 N ATOM 418 CA THR A 32 12.670 2.386 1.440 1.00 0.62 C ATOM 419 C THR A 32 12.394 1.326 0.365 1.00 0.56 C ATOM 420 O THR A 32 13.004 0.260 0.375 1.00 0.69 O ATOM 421 CB THR A 32 11.481 2.459 2.409 1.00 0.69 C ATOM 422 OG1 THR A 32 11.656 3.575 3.290 1.00 1.07 O ATOM 423 CG2 THR A 32 11.371 1.186 3.228 1.00 0.90 C ATOM 0 H THR A 32 12.142 4.330 0.894 1.00 0.59 H new ATOM 0 HA THR A 32 13.567 2.089 1.984 1.00 0.62 H new ATOM 0 HB THR A 32 10.567 2.578 1.828 1.00 0.69 H new ATOM 0 HG1 THR A 32 10.898 3.625 3.909 1.00 1.07 H new ATOM 0 HG21 THR A 32 10.521 1.262 3.907 1.00 0.90 H new ATOM 0 HG22 THR A 32 11.228 0.336 2.561 1.00 0.90 H new ATOM 0 HG23 THR A 32 12.285 1.045 3.805 1.00 0.90 H new ATOM 431 N CYS A 33 11.484 1.605 -0.574 1.00 0.43 N ATOM 432 CA CYS A 33 11.139 0.606 -1.585 1.00 0.53 C ATOM 433 C CYS A 33 12.292 0.400 -2.569 1.00 0.58 C ATOM 434 O CYS A 33 12.313 -0.577 -3.319 1.00 0.70 O ATOM 435 CB CYS A 33 9.814 0.933 -2.306 1.00 0.63 C ATOM 436 SG CYS A 33 9.824 2.350 -3.438 1.00 0.62 S ATOM 0 H CYS A 33 10.985 2.491 -0.654 1.00 0.43 H new ATOM 0 HA CYS A 33 10.976 -0.338 -1.065 1.00 0.53 H new ATOM 0 HB2 CYS A 33 9.507 0.051 -2.869 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.050 1.109 -1.549 1.00 0.63 H new ATOM 0 HG CYS A 33 9.061 3.290 -2.964 1.00 0.62 H new ATOM 441 N LEU A 34 13.255 1.318 -2.547 1.00 0.55 N ATOM 442 CA LEU A 34 14.477 1.189 -3.341 1.00 0.69 C ATOM 443 C LEU A 34 15.460 0.214 -2.696 1.00 0.81 C ATOM 444 O LEU A 34 16.451 -0.175 -3.312 1.00 0.97 O ATOM 445 CB LEU A 34 15.152 2.555 -3.517 1.00 0.69 C ATOM 446 CG LEU A 34 14.718 3.356 -4.750 1.00 0.78 C ATOM 447 CD1 LEU A 34 13.212 3.492 -4.808 1.00 1.09 C ATOM 448 CD2 LEU A 34 15.370 4.729 -4.747 1.00 1.14 C ATOM 0 H LEU A 34 13.213 2.167 -1.983 1.00 0.55 H new ATOM 0 HA LEU A 34 14.192 0.798 -4.318 1.00 0.69 H new ATOM 0 HB2 LEU A 34 14.954 3.155 -2.629 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.230 2.403 -3.566 1.00 0.69 H new ATOM 0 HG LEU A 34 15.045 2.813 -5.637 1.00 0.78 H new ATOM 0 HD11 LEU A 34 12.932 4.064 -5.692 1.00 1.09 H new ATOM 0 HD12 LEU A 34 12.759 2.502 -4.858 1.00 1.09 H new ATOM 0 HD13 LEU A 34 12.859 4.008 -3.915 1.00 1.09 H new ATOM 0 HD21 LEU A 34 15.052 5.285 -5.629 1.00 1.14 H new ATOM 0 HD22 LEU A 34 15.073 5.271 -3.849 1.00 1.14 H new ATOM 0 HD23 LEU A 34 16.454 4.617 -4.761 1.00 1.14 H new ATOM 460 N LEU A 35 15.189 -0.174 -1.456 1.00 0.82 N ATOM 461 CA LEU A 35 16.077 -1.077 -0.734 1.00 1.01 C ATOM 462 C LEU A 35 15.895 -2.506 -1.226 1.00 1.17 C ATOM 463 O LEU A 35 16.877 -3.184 -1.521 1.00 1.41 O ATOM 464 CB LEU A 35 15.805 -1.019 0.771 1.00 1.08 C ATOM 465 CG LEU A 35 15.960 0.355 1.424 1.00 1.08 C ATOM 466 CD1 LEU A 35 15.542 0.291 2.884 1.00 1.26 C ATOM 467 CD2 LEU A 35 17.393 0.851 1.300 1.00 1.20 C ATOM 0 H LEU A 35 14.366 0.121 -0.931 1.00 0.82 H new ATOM 0 HA LEU A 35 17.103 -0.759 -0.921 1.00 1.01 H new ATOM 0 HB2 LEU A 35 14.790 -1.373 0.951 1.00 1.08 H new ATOM 0 HB3 LEU A 35 16.479 -1.715 1.270 1.00 1.08 H new ATOM 0 HG LEU A 35 15.311 1.060 0.905 1.00 1.08 H new ATOM 0 HD11 LEU A 35 15.657 1.275 3.339 1.00 1.26 H new ATOM 0 HD12 LEU A 35 14.500 -0.020 2.951 1.00 1.26 H new ATOM 0 HD13 LEU A 35 16.170 -0.428 3.411 1.00 1.26 H new ATOM 0 HD21 LEU A 35 17.481 1.830 1.771 1.00 1.20 H new ATOM 0 HD22 LEU A 35 18.065 0.149 1.794 1.00 1.20 H new ATOM 0 HD23 LEU A 35 17.661 0.930 0.246 1.00 1.20 H new ATOM 653 N LYS A 48 8.384 -0.920 3.821 1.00 0.93 N ATOM 654 CA LYS A 48 7.295 -0.841 2.856 1.00 0.80 C ATOM 655 C LYS A 48 7.426 0.394 1.976 1.00 0.65 C ATOM 656 O LYS A 48 7.825 1.464 2.442 1.00 0.71 O ATOM 657 CB LYS A 48 5.943 -0.804 3.570 1.00 1.03 C ATOM 658 CG LYS A 48 5.537 -2.125 4.193 1.00 1.44 C ATOM 659 CD LYS A 48 4.161 -2.027 4.831 1.00 1.97 C ATOM 660 CE LYS A 48 3.673 -3.379 5.327 1.00 2.35 C ATOM 661 NZ LYS A 48 4.582 -3.968 6.342 1.00 2.76 N ATOM 0 HA LYS A 48 7.353 -1.731 2.229 1.00 0.80 H new ATOM 0 HB2 LYS A 48 5.976 -0.042 4.349 1.00 1.03 H new ATOM 0 HB3 LYS A 48 5.176 -0.499 2.858 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.534 -2.905 3.431 1.00 1.44 H new ATOM 0 HG3 LYS A 48 6.270 -2.417 4.945 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.195 -1.325 5.664 1.00 1.97 H new ATOM 0 HD3 LYS A 48 3.452 -1.628 4.106 1.00 1.97 H new ATOM 0 HE2 LYS A 48 2.677 -3.268 5.755 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.583 -4.062 4.483 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 4.144 -4.819 6.749 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 5.484 -4.224 5.893 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 4.756 -3.274 7.097 1.00 2.76 H new ATOM 675 N CYS A 49 7.125 0.228 0.694 1.00 0.54 N ATOM 676 CA CYS A 49 6.939 1.355 -0.204 1.00 0.48 C ATOM 677 C CYS A 49 5.874 2.279 0.377 1.00 0.49 C ATOM 678 O CYS A 49 4.710 1.897 0.499 1.00 0.51 O ATOM 679 CB CYS A 49 6.529 0.850 -1.595 1.00 0.45 C ATOM 680 SG CYS A 49 6.060 2.135 -2.785 1.00 0.57 S ATOM 0 H CYS A 49 7.004 -0.684 0.253 1.00 0.54 H new ATOM 0 HA CYS A 49 7.871 1.910 -0.308 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.357 0.277 -2.013 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.691 0.162 -1.480 1.00 0.45 H new ATOM 0 HG CYS A 49 6.700 3.233 -2.512 1.00 0.57 H new ATOM 685 N GLU A 50 6.286 3.486 0.748 1.00 0.56 N ATOM 686 CA GLU A 50 5.394 4.441 1.397 1.00 0.66 C ATOM 687 C GLU A 50 4.205 4.782 0.508 1.00 0.61 C ATOM 688 O GLU A 50 3.144 5.169 0.994 1.00 0.71 O ATOM 689 CB GLU A 50 6.159 5.712 1.757 1.00 0.83 C ATOM 690 CG GLU A 50 7.359 5.456 2.651 1.00 0.95 C ATOM 691 CD GLU A 50 8.005 6.732 3.137 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.528 7.297 4.143 1.00 1.80 O ATOM 693 OE2 GLU A 50 8.990 7.182 2.519 1.00 1.91 O ATOM 0 H GLU A 50 7.237 3.828 0.610 1.00 0.56 H new ATOM 0 HA GLU A 50 5.013 3.979 2.308 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.494 6.198 0.841 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.483 6.406 2.257 1.00 0.83 H new ATOM 0 HG2 GLU A 50 7.047 4.861 3.510 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.095 4.866 2.105 1.00 0.95 H new ATOM 700 N ARG A 51 4.382 4.611 -0.794 1.00 0.56 N ATOM 701 CA ARG A 51 3.326 4.902 -1.751 1.00 0.61 C ATOM 702 C ARG A 51 2.469 3.662 -1.994 1.00 0.53 C ATOM 703 O ARG A 51 1.929 3.462 -3.078 1.00 0.65 O ATOM 704 CB ARG A 51 3.920 5.422 -3.061 1.00 0.74 C ATOM 705 CG ARG A 51 4.973 6.502 -2.854 1.00 0.90 C ATOM 706 CD ARG A 51 4.417 7.709 -2.113 1.00 1.18 C ATOM 707 NE ARG A 51 5.485 8.562 -1.596 1.00 1.63 N ATOM 708 CZ ARG A 51 5.285 9.651 -0.855 1.00 2.18 C ATOM 709 NH1 ARG A 51 4.050 10.069 -0.599 1.00 2.32 N ATOM 710 NH2 ARG A 51 6.321 10.332 -0.383 1.00 3.10 N ATOM 0 H ARG A 51 5.248 4.272 -1.212 1.00 0.56 H new ATOM 0 HA ARG A 51 2.685 5.681 -1.337 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.365 4.590 -3.607 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.118 5.819 -3.684 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.811 6.088 -2.294 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.362 6.819 -3.822 1.00 0.90 H new ATOM 0 HD2 ARG A 51 3.781 8.287 -2.784 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.788 7.373 -1.289 1.00 1.18 H new ATOM 0 HE ARG A 51 6.447 8.307 -1.817 1.00 1.63 H new ATOM 0 HH11 ARG A 51 3.251 9.556 -0.970 1.00 2.32 H new ATOM 0 HH12 ARG A 51 3.901 10.903 -0.031 1.00 2.32 H new ATOM 0 HH21 ARG A 51 7.271 10.022 -0.587 1.00 3.10 H new ATOM 0 HH22 ARG A 51 6.168 11.166 0.184 1.00 3.10 H new ATOM 724 N ARG A 52 2.390 2.814 -0.983 1.00 0.44 N ATOM 725 CA ARG A 52 1.425 1.723 -0.962 1.00 0.47 C ATOM 726 C ARG A 52 0.467 1.921 0.197 1.00 0.47 C ATOM 727 O ARG A 52 -0.551 1.241 0.321 1.00 0.63 O ATOM 728 CB ARG A 52 2.131 0.371 -0.854 1.00 0.55 C ATOM 729 CG ARG A 52 2.495 -0.233 -2.199 1.00 0.65 C ATOM 730 CD ARG A 52 1.302 -0.929 -2.843 1.00 0.85 C ATOM 731 NE ARG A 52 0.161 -0.034 -3.056 1.00 0.91 N ATOM 732 CZ ARG A 52 -1.120 -0.411 -2.957 1.00 1.41 C ATOM 733 NH1 ARG A 52 -1.435 -1.644 -2.571 1.00 1.79 N ATOM 734 NH2 ARG A 52 -2.086 0.456 -3.230 1.00 1.74 N ATOM 0 H ARG A 52 2.988 2.860 -0.158 1.00 0.44 H new ATOM 0 HA ARG A 52 0.864 1.728 -1.897 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.038 0.490 -0.261 1.00 0.55 H new ATOM 0 HB3 ARG A 52 1.487 -0.324 -0.315 1.00 0.55 H new ATOM 0 HG2 ARG A 52 2.862 0.550 -2.863 1.00 0.65 H new ATOM 0 HG3 ARG A 52 3.308 -0.948 -2.069 1.00 0.65 H new ATOM 0 HD2 ARG A 52 1.608 -1.351 -3.800 1.00 0.85 H new ATOM 0 HD3 ARG A 52 0.990 -1.761 -2.212 1.00 0.85 H new ATOM 0 HE ARG A 52 0.355 0.938 -3.295 1.00 0.91 H new ATOM 0 HH11 ARG A 52 -0.698 -2.312 -2.347 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -2.414 -1.921 -2.499 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -1.852 1.407 -3.515 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -3.063 0.172 -3.155 1.00 1.74 H new ATOM 748 N ARG A 53 0.824 2.866 1.044 1.00 0.47 N ATOM 749 CA ARG A 53 -0.002 3.256 2.171 1.00 0.53 C ATOM 750 C ARG A 53 -0.908 4.407 1.763 1.00 0.44 C ATOM 751 O ARG A 53 -0.432 5.513 1.513 1.00 0.45 O ATOM 752 CB ARG A 53 0.874 3.663 3.355 1.00 0.68 C ATOM 753 CG ARG A 53 1.688 2.517 3.929 1.00 1.16 C ATOM 754 CD ARG A 53 2.630 2.995 5.019 1.00 1.17 C ATOM 755 NE ARG A 53 1.927 3.705 6.085 1.00 1.68 N ATOM 756 CZ ARG A 53 2.537 4.429 7.021 1.00 2.02 C ATOM 757 NH1 ARG A 53 3.864 4.475 7.064 1.00 1.82 N ATOM 758 NH2 ARG A 53 1.824 5.088 7.923 1.00 2.90 N ATOM 0 H ARG A 53 1.698 3.387 0.970 1.00 0.47 H new ATOM 0 HA ARG A 53 -0.616 2.408 2.475 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.551 4.457 3.040 1.00 0.68 H new ATOM 0 HB3 ARG A 53 0.241 4.077 4.140 1.00 0.68 H new ATOM 0 HG2 ARG A 53 1.017 1.759 4.333 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.262 2.042 3.133 1.00 1.16 H new ATOM 0 HD2 ARG A 53 3.158 2.140 5.441 1.00 1.17 H new ATOM 0 HD3 ARG A 53 3.383 3.651 4.583 1.00 1.17 H new ATOM 0 HE ARG A 53 0.909 3.642 6.114 1.00 1.68 H new ATOM 0 HH11 ARG A 53 4.415 3.956 6.380 1.00 1.82 H new ATOM 0 HH12 ARG A 53 4.332 5.029 7.781 1.00 1.82 H new ATOM 0 HH21 ARG A 53 0.805 5.041 7.901 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.294 5.642 8.639 1.00 2.90 H new ATOM 772 N CYS A 54 -2.201 4.128 1.657 1.00 0.46 N ATOM 773 CA CYS A 54 -3.182 5.137 1.275 1.00 0.46 C ATOM 774 C CYS A 54 -3.040 6.401 2.127 1.00 0.52 C ATOM 775 O CYS A 54 -3.160 6.353 3.349 1.00 0.69 O ATOM 776 CB CYS A 54 -4.597 4.572 1.404 1.00 0.59 C ATOM 777 SG CYS A 54 -5.906 5.729 0.934 1.00 0.64 S ATOM 0 H CYS A 54 -2.597 3.204 1.832 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.998 5.408 0.236 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -4.677 3.679 0.784 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -4.758 4.259 2.436 1.00 0.59 H new ATOM 0 HG CYS A 54 -6.835 5.093 0.284 1.00 0.64 H new ATOM 782 N LEU A 55 -2.776 7.525 1.468 1.00 0.51 N ATOM 783 CA LEU A 55 -2.638 8.808 2.152 1.00 0.64 C ATOM 784 C LEU A 55 -4.008 9.394 2.491 1.00 0.78 C ATOM 785 O LEU A 55 -4.106 10.446 3.116 1.00 0.97 O ATOM 786 CB LEU A 55 -1.860 9.816 1.286 1.00 0.72 C ATOM 787 CG LEU A 55 -0.385 9.489 1.005 1.00 0.82 C ATOM 788 CD1 LEU A 55 0.348 9.129 2.289 1.00 1.28 C ATOM 789 CD2 LEU A 55 -0.253 8.377 -0.026 1.00 1.07 C ATOM 0 H LEU A 55 -2.653 7.574 0.457 1.00 0.51 H new ATOM 0 HA LEU A 55 -2.085 8.626 3.073 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.375 9.913 0.330 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.906 10.790 1.773 1.00 0.72 H new ATOM 0 HG LEU A 55 0.079 10.384 0.591 1.00 0.82 H new ATOM 0 HD11 LEU A 55 1.390 8.902 2.062 1.00 1.28 H new ATOM 0 HD12 LEU A 55 0.302 9.969 2.982 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.122 8.257 2.744 1.00 1.28 H new ATOM 0 HD21 LEU A 55 0.802 8.169 -0.203 1.00 1.07 H new ATOM 0 HD22 LEU A 55 -0.743 7.477 0.345 1.00 1.07 H new ATOM 0 HD23 LEU A 55 -0.723 8.688 -0.959 1.00 1.07 H new ATOM 801 N ARG A 56 -5.063 8.710 2.069 1.00 0.86 N ATOM 802 CA ARG A 56 -6.420 9.190 2.256 1.00 1.10 C ATOM 803 C ARG A 56 -7.322 8.036 2.663 1.00 1.27 C ATOM 804 O ARG A 56 -8.222 7.645 1.920 1.00 1.87 O ATOM 805 CB ARG A 56 -6.935 9.823 0.963 1.00 1.24 C ATOM 806 CG ARG A 56 -6.113 11.011 0.487 1.00 1.28 C ATOM 807 CD ARG A 56 -6.644 11.574 -0.820 1.00 1.54 C ATOM 808 NE ARG A 56 -5.715 12.535 -1.410 1.00 1.89 N ATOM 809 CZ ARG A 56 -5.793 12.982 -2.664 1.00 2.58 C ATOM 810 NH1 ARG A 56 -6.795 12.604 -3.450 1.00 2.98 N ATOM 811 NH2 ARG A 56 -4.876 13.822 -3.122 1.00 3.38 N ATOM 0 H ARG A 56 -5.000 7.812 1.590 1.00 0.86 H new ATOM 0 HA ARG A 56 -6.425 9.943 3.044 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.948 9.065 0.179 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.966 10.144 1.113 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -6.123 11.790 1.250 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -5.075 10.706 0.357 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -6.820 10.759 -1.522 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.605 12.057 -0.645 1.00 1.54 H new ATOM 0 HE ARG A 56 -4.957 12.887 -0.825 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -7.510 11.969 -3.095 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -6.850 12.949 -4.408 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -4.114 14.125 -2.516 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -4.933 14.166 -4.081 1.00 3.38 H new ATOM 825 N ILE A 57 -7.047 7.470 3.827 1.00 1.08 N ATOM 826 CA ILE A 57 -7.814 6.342 4.330 1.00 1.25 C ATOM 827 C ILE A 57 -9.210 6.796 4.749 1.00 1.56 C ATOM 828 O ILE A 57 -9.412 7.286 5.861 1.00 1.90 O ATOM 829 CB ILE A 57 -7.107 5.666 5.526 1.00 1.42 C ATOM 830 CG1 ILE A 57 -5.691 5.233 5.131 1.00 1.57 C ATOM 831 CG2 ILE A 57 -7.910 4.468 6.011 1.00 1.61 C ATOM 832 CD1 ILE A 57 -4.888 4.645 6.274 1.00 2.03 C ATOM 0 H ILE A 57 -6.294 7.775 4.444 1.00 1.08 H new ATOM 0 HA ILE A 57 -7.895 5.613 3.524 1.00 1.25 H new ATOM 0 HB ILE A 57 -7.037 6.388 6.340 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -5.757 4.497 4.330 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -5.157 6.094 4.730 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -7.398 4.004 6.854 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -8.901 4.797 6.325 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -8.008 3.744 5.202 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -3.898 4.363 5.916 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -4.789 5.385 7.068 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -5.399 3.763 6.662 1.00 2.03 H new