USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 246 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 34 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 36 HIS : no HD1:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -4.04 K(o=-4,f=-5.1!) USER MOD Single : A 25 SER OG : rot 70:sc= 1.28 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 141:sc=-0.00153 (180deg=-1.77!) USER MOD Single : A 30 GLN : amide:sc= -2.93 K(o=-2.9,f=-1.8) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 37 CYS SG : rot 50:sc= 0.00403 USER MOD Single : A 39 LYS NZ :NH3+ -107:sc=-0.00513 (180deg=-0.293) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 223 N LYS A 17 7.514 -3.673 -6.730 1.00 0.00 N ATOM 224 CA LYS A 17 6.266 -4.283 -7.174 1.00 0.00 C ATOM 225 C LYS A 17 5.744 -5.270 -6.136 1.00 0.00 C ATOM 226 O LYS A 17 4.552 -5.294 -5.830 1.00 0.00 O ATOM 227 CB LYS A 17 6.470 -4.990 -8.516 1.00 0.00 C ATOM 228 CG LYS A 17 5.727 -4.334 -9.668 1.00 0.00 C ATOM 229 CD LYS A 17 4.233 -4.601 -9.591 1.00 0.00 C ATOM 230 CE LYS A 17 3.483 -3.905 -10.714 1.00 0.00 C ATOM 231 NZ LYS A 17 2.777 -2.683 -10.238 1.00 0.00 N ATOM 0 HA LYS A 17 5.526 -3.492 -7.298 1.00 0.00 H new ATOM 0 HB2 LYS A 17 7.535 -5.012 -8.747 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.142 -6.025 -8.425 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.907 -3.259 -9.653 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.116 -4.709 -10.614 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.051 -5.675 -9.642 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.850 -4.258 -8.630 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.183 -3.635 -11.505 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.760 -4.595 -11.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.278 -2.238 -11.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.091 -2.943 -9.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.469 -2.013 -9.845 1.00 0.00 H new ATOM 245 N VAL A 18 6.646 -6.084 -5.598 1.00 0.00 N ATOM 246 CA VAL A 18 6.279 -7.076 -4.594 1.00 0.00 C ATOM 247 C VAL A 18 6.223 -6.451 -3.205 1.00 0.00 C ATOM 248 O VAL A 18 5.404 -6.837 -2.373 1.00 0.00 O ATOM 249 CB VAL A 18 7.273 -8.253 -4.578 1.00 0.00 C ATOM 250 CG1 VAL A 18 6.727 -9.401 -3.743 1.00 0.00 C ATOM 251 CG2 VAL A 18 7.581 -8.712 -5.995 1.00 0.00 C ATOM 0 H VAL A 18 7.637 -6.076 -5.841 1.00 0.00 H new ATOM 0 HA VAL A 18 5.291 -7.451 -4.862 1.00 0.00 H new ATOM 0 HB VAL A 18 8.203 -7.914 -4.122 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.442 -10.223 -3.743 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.564 -9.062 -2.720 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.782 -9.742 -4.167 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.285 -9.544 -5.963 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.660 -9.034 -6.481 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.019 -7.887 -6.557 1.00 0.00 H new ATOM 261 N ALA A 19 7.100 -5.482 -2.963 1.00 0.00 N ATOM 262 CA ALA A 19 7.150 -4.801 -1.675 1.00 0.00 C ATOM 263 C ALA A 19 5.887 -3.978 -1.442 1.00 0.00 C ATOM 264 O ALA A 19 5.483 -3.748 -0.300 1.00 0.00 O ATOM 265 CB ALA A 19 8.382 -3.915 -1.595 1.00 0.00 C ATOM 0 H ALA A 19 7.785 -5.151 -3.642 1.00 0.00 H new ATOM 0 HA ALA A 19 7.209 -5.557 -0.892 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.407 -3.413 -0.628 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.277 -4.526 -1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 19 8.347 -3.170 -2.390 1.00 0.00 H new ATOM 271 N GLN A 20 5.249 -3.558 -2.530 1.00 0.00 N ATOM 272 CA GLN A 20 4.027 -2.785 -2.444 1.00 0.00 C ATOM 273 C GLN A 20 2.845 -3.725 -2.497 1.00 0.00 C ATOM 274 O GLN A 20 1.804 -3.478 -1.888 1.00 0.00 O ATOM 275 CB GLN A 20 3.947 -1.774 -3.588 1.00 0.00 C ATOM 276 CG GLN A 20 3.172 -0.517 -3.238 1.00 0.00 C ATOM 277 CD GLN A 20 1.821 -0.814 -2.614 1.00 0.00 C ATOM 278 OE1 GLN A 20 0.903 -1.281 -3.289 1.00 0.00 O ATOM 279 NE2 GLN A 20 1.694 -0.543 -1.320 1.00 0.00 N ATOM 0 H GLN A 20 5.564 -3.744 -3.482 1.00 0.00 H new ATOM 0 HA GLN A 20 4.017 -2.233 -1.504 1.00 0.00 H new ATOM 0 HB2 GLN A 20 4.958 -1.496 -3.887 1.00 0.00 H new ATOM 0 HB3 GLN A 20 3.480 -2.250 -4.450 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.761 0.087 -2.548 1.00 0.00 H new ATOM 0 HG3 GLN A 20 3.028 0.078 -4.140 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.482 -0.157 -0.800 1.00 0.00 H new ATOM 0 HE22 GLN A 20 0.809 -0.721 -0.846 1.00 0.00 H new ATOM 288 N GLY A 21 3.026 -4.819 -3.226 1.00 0.00 N ATOM 289 CA GLY A 21 1.979 -5.798 -3.342 1.00 0.00 C ATOM 290 C GLY A 21 1.694 -6.467 -2.017 1.00 0.00 C ATOM 291 O GLY A 21 0.556 -6.832 -1.715 1.00 0.00 O ATOM 0 H GLY A 21 3.881 -5.040 -3.736 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.072 -5.320 -3.711 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.264 -6.551 -4.077 1.00 0.00 H new ATOM 295 N LEU A 22 2.742 -6.611 -1.221 1.00 0.00 N ATOM 296 CA LEU A 22 2.635 -7.223 0.094 1.00 0.00 C ATOM 297 C LEU A 22 2.214 -6.187 1.128 1.00 0.00 C ATOM 298 O LEU A 22 1.380 -6.462 1.991 1.00 0.00 O ATOM 299 CB LEU A 22 3.969 -7.856 0.498 1.00 0.00 C ATOM 300 CG LEU A 22 5.143 -6.881 0.610 1.00 0.00 C ATOM 301 CD1 LEU A 22 5.172 -6.234 1.989 1.00 0.00 C ATOM 302 CD2 LEU A 22 6.456 -7.597 0.325 1.00 0.00 C ATOM 0 H LEU A 22 3.685 -6.309 -1.466 1.00 0.00 H new ATOM 0 HA LEU A 22 1.876 -8.004 0.050 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.840 -8.357 1.458 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.224 -8.625 -0.231 1.00 0.00 H new ATOM 0 HG LEU A 22 5.011 -6.094 -0.133 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.014 -5.544 2.050 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.243 -5.689 2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.280 -7.006 2.751 1.00 0.00 H new ATOM 0 HD21 LEU A 22 7.281 -6.890 0.409 1.00 0.00 H new ATOM 0 HD22 LEU A 22 6.594 -8.403 1.045 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.433 -8.011 -0.683 1.00 0.00 H new ATOM 314 N CYS A 23 2.790 -4.991 1.034 1.00 0.00 N ATOM 315 CA CYS A 23 2.462 -3.916 1.961 1.00 0.00 C ATOM 316 C CYS A 23 0.999 -3.505 1.811 1.00 0.00 C ATOM 317 O CYS A 23 0.342 -3.144 2.786 1.00 0.00 O ATOM 318 CB CYS A 23 3.371 -2.708 1.720 1.00 0.00 C ATOM 319 SG CYS A 23 4.789 -2.604 2.860 1.00 0.00 S ATOM 0 H CYS A 23 3.483 -4.744 0.328 1.00 0.00 H new ATOM 0 HA CYS A 23 2.620 -4.281 2.976 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.744 -2.746 0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.779 -1.797 1.810 1.00 0.00 H new ATOM 324 N ILE A 24 0.499 -3.561 0.580 1.00 0.00 N ATOM 325 CA ILE A 24 -0.882 -3.193 0.297 1.00 0.00 C ATOM 326 C ILE A 24 -1.854 -4.279 0.751 1.00 0.00 C ATOM 327 O ILE A 24 -2.865 -3.989 1.388 1.00 0.00 O ATOM 328 CB ILE A 24 -1.097 -2.914 -1.206 1.00 0.00 C ATOM 329 CG1 ILE A 24 -2.510 -2.386 -1.456 1.00 0.00 C ATOM 330 CG2 ILE A 24 -0.843 -4.169 -2.027 1.00 0.00 C ATOM 331 CD1 ILE A 24 -2.842 -1.143 -0.660 1.00 0.00 C ATOM 0 H ILE A 24 1.032 -3.858 -0.238 1.00 0.00 H new ATOM 0 HA ILE A 24 -1.082 -2.280 0.859 1.00 0.00 H new ATOM 0 HB ILE A 24 -0.384 -2.151 -1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -2.625 -2.169 -2.518 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.229 -3.167 -1.211 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.000 -3.951 -3.083 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.183 -4.502 -1.874 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.530 -4.955 -1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.860 -0.826 -0.888 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.760 -1.360 0.405 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.146 -0.346 -0.922 1.00 0.00 H new ATOM 343 N SER A 25 -1.548 -5.529 0.416 1.00 0.00 N ATOM 344 CA SER A 25 -2.406 -6.648 0.789 1.00 0.00 C ATOM 345 C SER A 25 -2.416 -6.857 2.302 1.00 0.00 C ATOM 346 O SER A 25 -3.474 -7.006 2.912 1.00 0.00 O ATOM 347 CB SER A 25 -1.942 -7.927 0.091 1.00 0.00 C ATOM 348 OG SER A 25 -1.825 -7.731 -1.308 1.00 0.00 O ATOM 0 H SER A 25 -0.715 -5.792 -0.111 1.00 0.00 H new ATOM 0 HA SER A 25 -3.421 -6.412 0.470 1.00 0.00 H new ATOM 0 HB2 SER A 25 -0.981 -8.240 0.499 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.650 -8.731 0.291 1.00 0.00 H new ATOM 0 HG SER A 25 -1.061 -7.146 -1.494 1.00 0.00 H new ATOM 354 N SER A 26 -1.229 -6.875 2.897 1.00 0.00 N ATOM 355 CA SER A 26 -1.097 -7.075 4.337 1.00 0.00 C ATOM 356 C SER A 26 -1.808 -5.977 5.124 1.00 0.00 C ATOM 357 O SER A 26 -2.470 -6.251 6.125 1.00 0.00 O ATOM 358 CB SER A 26 0.382 -7.119 4.729 1.00 0.00 C ATOM 359 OG SER A 26 0.580 -7.920 5.882 1.00 0.00 O ATOM 0 H SER A 26 -0.344 -6.754 2.405 1.00 0.00 H new ATOM 0 HA SER A 26 -1.568 -8.026 4.584 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.969 -7.516 3.901 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.742 -6.108 4.919 1.00 0.00 H new ATOM 0 HG SER A 26 1.533 -7.934 6.111 1.00 0.00 H new ATOM 365 N CYS A 27 -1.660 -4.735 4.676 1.00 0.00 N ATOM 366 CA CYS A 27 -2.285 -3.603 5.355 1.00 0.00 C ATOM 367 C CYS A 27 -3.747 -3.432 4.943 1.00 0.00 C ATOM 368 O CYS A 27 -4.501 -2.716 5.602 1.00 0.00 O ATOM 369 CB CYS A 27 -1.506 -2.319 5.068 1.00 0.00 C ATOM 370 SG CYS A 27 0.077 -2.202 5.964 1.00 0.00 S ATOM 0 H CYS A 27 -1.116 -4.486 3.850 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.263 -3.808 6.425 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.312 -2.254 3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.126 -1.462 5.332 1.00 0.00 H new ATOM 375 N LYS A 28 -4.146 -4.089 3.859 1.00 0.00 N ATOM 376 CA LYS A 28 -5.521 -3.999 3.378 1.00 0.00 C ATOM 377 C LYS A 28 -6.429 -4.950 4.154 1.00 0.00 C ATOM 378 O LYS A 28 -7.631 -4.714 4.278 1.00 0.00 O ATOM 379 CB LYS A 28 -5.584 -4.315 1.882 1.00 0.00 C ATOM 380 CG LYS A 28 -6.996 -4.311 1.312 1.00 0.00 C ATOM 381 CD LYS A 28 -7.198 -3.173 0.325 1.00 0.00 C ATOM 382 CE LYS A 28 -7.708 -1.919 1.017 1.00 0.00 C ATOM 383 NZ LYS A 28 -8.022 -0.836 0.044 1.00 0.00 N ATOM 0 H LYS A 28 -3.540 -4.688 3.298 1.00 0.00 H new ATOM 0 HA LYS A 28 -5.871 -2.979 3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.982 -3.586 1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.134 -5.293 1.707 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.192 -5.262 0.817 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -7.717 -4.221 2.125 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.256 -2.955 -0.178 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.907 -3.479 -0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -8.602 -2.160 1.593 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.959 -1.565 1.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.884 -0.339 0.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.230 -0.163 0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.171 -1.249 -0.899 1.00 0.00 H new ATOM 397 N PHE A 29 -5.847 -6.027 4.674 1.00 0.00 N ATOM 398 CA PHE A 29 -6.603 -7.015 5.438 1.00 0.00 C ATOM 399 C PHE A 29 -7.378 -6.362 6.583 1.00 0.00 C ATOM 400 O PHE A 29 -8.384 -6.898 7.047 1.00 0.00 O ATOM 401 CB PHE A 29 -5.663 -8.089 5.990 1.00 0.00 C ATOM 402 CG PHE A 29 -6.118 -9.491 5.698 1.00 0.00 C ATOM 403 CD1 PHE A 29 -6.477 -9.863 4.413 1.00 0.00 C ATOM 404 CD2 PHE A 29 -6.183 -10.437 6.709 1.00 0.00 C ATOM 405 CE1 PHE A 29 -6.896 -11.151 4.142 1.00 0.00 C ATOM 406 CE2 PHE A 29 -6.600 -11.727 6.444 1.00 0.00 C ATOM 407 CZ PHE A 29 -6.957 -12.085 5.159 1.00 0.00 C ATOM 0 H PHE A 29 -4.853 -6.238 4.580 1.00 0.00 H new ATOM 0 HA PHE A 29 -7.323 -7.478 4.763 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -4.669 -7.943 5.567 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -5.573 -7.962 7.069 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -6.429 -9.138 3.614 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -5.904 -10.162 7.716 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -7.176 -11.428 3.136 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -6.647 -12.455 7.241 1.00 0.00 H new ATOM 0 HZ PHE A 29 -7.283 -13.093 4.949 1.00 0.00 H new ATOM 417 N GLN A 30 -6.902 -5.205 7.037 1.00 0.00 N ATOM 418 CA GLN A 30 -7.555 -4.490 8.129 1.00 0.00 C ATOM 419 C GLN A 30 -8.668 -3.578 7.613 1.00 0.00 C ATOM 420 O GLN A 30 -9.527 -3.143 8.381 1.00 0.00 O ATOM 421 CB GLN A 30 -6.529 -3.671 8.918 1.00 0.00 C ATOM 422 CG GLN A 30 -5.962 -2.488 8.148 1.00 0.00 C ATOM 423 CD GLN A 30 -4.469 -2.318 8.358 1.00 0.00 C ATOM 424 OE1 GLN A 30 -3.996 -1.225 8.668 1.00 0.00 O ATOM 425 NE2 GLN A 30 -3.721 -3.401 8.191 1.00 0.00 N ATOM 0 H GLN A 30 -6.070 -4.745 6.667 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.005 -5.232 8.789 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.996 -3.306 9.833 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.709 -4.324 9.217 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.163 -2.621 7.085 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.475 -1.578 8.458 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.156 -4.287 7.934 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.711 -3.348 8.320 1.00 0.00 H new ATOM 434 N ASN A 31 -8.650 -3.291 6.315 1.00 0.00 N ATOM 435 CA ASN A 31 -9.661 -2.429 5.710 1.00 0.00 C ATOM 436 C ASN A 31 -9.597 -1.022 6.296 1.00 0.00 C ATOM 437 O ASN A 31 -10.609 -0.327 6.381 1.00 0.00 O ATOM 438 CB ASN A 31 -11.057 -3.019 5.917 1.00 0.00 C ATOM 439 CG ASN A 31 -11.145 -4.467 5.476 1.00 0.00 C ATOM 440 OD1 ASN A 31 -10.862 -5.382 6.250 1.00 0.00 O ATOM 441 ND2 ASN A 31 -11.537 -4.682 4.227 1.00 0.00 N ATOM 0 H ASN A 31 -7.948 -3.642 5.663 1.00 0.00 H new ATOM 0 HA ASN A 31 -9.457 -2.367 4.641 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -11.326 -2.946 6.971 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -11.784 -2.428 5.360 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.614 -5.636 3.874 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -11.762 -3.894 3.620 1.00 0.00 H new ATOM 448 N CYS A 32 -8.400 -0.612 6.700 1.00 0.00 N ATOM 449 CA CYS A 32 -8.195 0.711 7.281 1.00 0.00 C ATOM 450 C CYS A 32 -6.737 1.139 7.147 1.00 0.00 C ATOM 451 O CYS A 32 -6.229 1.910 7.961 1.00 0.00 O ATOM 452 CB CYS A 32 -8.599 0.707 8.757 1.00 0.00 C ATOM 453 SG CYS A 32 -10.340 1.152 9.058 1.00 0.00 S ATOM 0 H CYS A 32 -7.554 -1.178 6.636 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.819 1.422 6.740 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -8.413 -0.284 9.170 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.959 1.403 9.299 1.00 0.00 H new ATOM 458 N GLY A 33 -6.066 0.627 6.120 1.00 0.00 N ATOM 459 CA GLY A 33 -4.670 0.962 5.904 1.00 0.00 C ATOM 460 C GLY A 33 -4.207 0.689 4.486 1.00 0.00 C ATOM 461 O GLY A 33 -4.134 -0.464 4.063 1.00 0.00 O ATOM 0 H GLY A 33 -6.464 -0.014 5.433 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.515 2.016 6.134 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.053 0.391 6.598 1.00 0.00 H new ATOM 465 N THR A 34 -3.882 1.749 3.751 1.00 0.00 N ATOM 466 CA THR A 34 -3.410 1.611 2.380 1.00 0.00 C ATOM 467 C THR A 34 -1.889 1.671 2.342 1.00 0.00 C ATOM 468 O THR A 34 -1.284 2.588 2.898 1.00 0.00 O ATOM 469 CB THR A 34 -4.001 2.708 1.492 1.00 0.00 C ATOM 470 OG1 THR A 34 -3.637 2.508 0.138 1.00 0.00 O ATOM 471 CG2 THR A 34 -3.557 4.101 1.884 1.00 0.00 C ATOM 0 H THR A 34 -3.937 2.712 4.083 1.00 0.00 H new ATOM 0 HA THR A 34 -3.738 0.644 1.998 1.00 0.00 H new ATOM 0 HB THR A 34 -5.080 2.636 1.626 1.00 0.00 H new ATOM 0 HG1 THR A 34 -4.026 3.219 -0.414 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.013 4.830 1.214 1.00 0.00 H new ATOM 0 HG22 THR A 34 -3.867 4.307 2.909 1.00 0.00 H new ATOM 0 HG23 THR A 34 -2.472 4.171 1.812 1.00 0.00 H new ATOM 479 N GLY A 35 -1.278 0.684 1.694 1.00 0.00 N ATOM 480 CA GLY A 35 0.169 0.637 1.607 1.00 0.00 C ATOM 481 C GLY A 35 0.724 1.562 0.544 1.00 0.00 C ATOM 482 O GLY A 35 0.280 1.542 -0.603 1.00 0.00 O ATOM 0 H GLY A 35 -1.760 -0.084 1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.595 0.905 2.574 1.00 0.00 H new ATOM 0 HA3 GLY A 35 0.482 -0.385 1.393 1.00 0.00 H new ATOM 486 N HIS A 36 1.703 2.374 0.930 1.00 0.00 N ATOM 487 CA HIS A 36 2.331 3.312 0.008 1.00 0.00 C ATOM 488 C HIS A 36 3.832 3.397 0.267 1.00 0.00 C ATOM 489 O HIS A 36 4.264 3.785 1.353 1.00 0.00 O ATOM 490 CB HIS A 36 1.695 4.697 0.146 1.00 0.00 C ATOM 491 CG HIS A 36 0.602 4.954 -0.844 1.00 0.00 C ATOM 492 ND1 HIS A 36 -0.632 4.342 -0.777 1.00 0.00 N ATOM 493 CD2 HIS A 36 0.561 5.762 -1.930 1.00 0.00 C ATOM 494 CE1 HIS A 36 -1.385 4.762 -1.780 1.00 0.00 C ATOM 495 NE2 HIS A 36 -0.684 5.624 -2.493 1.00 0.00 N ATOM 0 H HIS A 36 2.079 2.401 1.878 1.00 0.00 H new ATOM 0 HA HIS A 36 2.175 2.951 -1.008 1.00 0.00 H new ATOM 0 HB2 HIS A 36 1.294 4.805 1.154 1.00 0.00 H new ATOM 0 HB3 HIS A 36 2.468 5.456 0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 36 1.359 6.397 -2.287 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -2.400 4.453 -1.981 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -1.014 6.109 -3.327 1.00 0.00 H new ATOM 504 N CYS A 37 4.620 3.027 -0.736 1.00 0.00 N ATOM 505 CA CYS A 37 6.074 3.058 -0.614 1.00 0.00 C ATOM 506 C CYS A 37 6.609 4.473 -0.814 1.00 0.00 C ATOM 507 O CYS A 37 6.848 4.904 -1.942 1.00 0.00 O ATOM 508 CB CYS A 37 6.721 2.106 -1.624 1.00 0.00 C ATOM 509 SG CYS A 37 6.072 2.254 -3.322 1.00 0.00 S ATOM 0 H CYS A 37 4.278 2.703 -1.641 1.00 0.00 H new ATOM 0 HA CYS A 37 6.331 2.730 0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.795 2.290 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 37 6.578 1.081 -1.282 1.00 0.00 H new ATOM 0 HG CYS A 37 6.066 3.505 -3.677 1.00 0.00 H new ATOM 514 N GLU A 38 6.796 5.189 0.291 1.00 0.00 N ATOM 515 CA GLU A 38 7.304 6.554 0.240 1.00 0.00 C ATOM 516 C GLU A 38 8.823 6.571 0.374 1.00 0.00 C ATOM 517 O GLU A 38 9.442 5.547 0.660 1.00 0.00 O ATOM 518 CB GLU A 38 6.672 7.397 1.349 1.00 0.00 C ATOM 519 CG GLU A 38 5.185 7.646 1.152 1.00 0.00 C ATOM 520 CD GLU A 38 4.819 9.113 1.256 1.00 0.00 C ATOM 521 OE1 GLU A 38 5.471 9.937 0.582 1.00 0.00 O ATOM 522 OE2 GLU A 38 3.880 9.439 2.014 1.00 0.00 O ATOM 0 H GLU A 38 6.603 4.846 1.232 1.00 0.00 H new ATOM 0 HA GLU A 38 7.037 6.981 -0.727 1.00 0.00 H new ATOM 0 HB2 GLU A 38 6.825 6.897 2.306 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.188 8.355 1.404 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.884 7.269 0.175 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.624 7.082 1.898 1.00 0.00 H new ATOM 529 N LYS A 39 9.418 7.741 0.165 1.00 0.00 N ATOM 530 CA LYS A 39 10.865 7.890 0.263 1.00 0.00 C ATOM 531 C LYS A 39 11.239 9.294 0.723 1.00 0.00 C ATOM 532 O LYS A 39 10.741 10.286 0.190 1.00 0.00 O ATOM 533 CB LYS A 39 11.520 7.594 -1.089 1.00 0.00 C ATOM 534 CG LYS A 39 11.862 6.126 -1.292 1.00 0.00 C ATOM 535 CD LYS A 39 11.509 5.660 -2.695 1.00 0.00 C ATOM 536 CE LYS A 39 10.190 4.904 -2.717 1.00 0.00 C ATOM 537 NZ LYS A 39 10.394 3.434 -2.854 1.00 0.00 N ATOM 0 H LYS A 39 8.921 8.599 -0.073 1.00 0.00 H new ATOM 0 HA LYS A 39 11.229 7.177 1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.850 7.916 -1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.430 8.186 -1.180 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.926 5.971 -1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.325 5.522 -0.561 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.447 6.521 -3.360 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.303 5.019 -3.077 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.638 5.110 -1.800 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.579 5.264 -3.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.126 3.134 -3.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.395 3.205 -2.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 9.804 2.935 -2.158 1.00 0.00 H new ATOM 551 N ARG A 40 12.120 9.374 1.716 1.00 0.00 N ATOM 552 CA ARG A 40 12.559 10.660 2.244 1.00 0.00 C ATOM 553 C ARG A 40 14.037 10.896 1.939 1.00 0.00 C ATOM 554 O ARG A 40 14.378 11.484 0.913 1.00 0.00 O ATOM 555 CB ARG A 40 12.303 10.732 3.752 1.00 0.00 C ATOM 556 CG ARG A 40 10.828 10.806 4.117 1.00 0.00 C ATOM 557 CD ARG A 40 10.458 9.780 5.177 1.00 0.00 C ATOM 558 NE ARG A 40 9.804 10.396 6.330 1.00 0.00 N ATOM 559 CZ ARG A 40 10.444 11.117 7.247 1.00 0.00 C ATOM 560 NH1 ARG A 40 11.753 11.315 7.151 1.00 0.00 N ATOM 561 NH2 ARG A 40 9.774 11.642 8.264 1.00 0.00 N ATOM 0 H ARG A 40 12.543 8.564 2.170 1.00 0.00 H new ATOM 0 HA ARG A 40 11.983 11.446 1.756 1.00 0.00 H new ATOM 0 HB2 ARG A 40 12.743 9.856 4.229 1.00 0.00 H new ATOM 0 HB3 ARG A 40 12.813 11.606 4.157 1.00 0.00 H new ATOM 0 HG2 ARG A 40 10.593 11.806 4.481 1.00 0.00 H new ATOM 0 HG3 ARG A 40 10.224 10.641 3.225 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.796 9.031 4.742 1.00 0.00 H new ATOM 0 HD3 ARG A 40 11.357 9.258 5.506 1.00 0.00 H new ATOM 0 HE ARG A 40 8.798 10.265 6.438 1.00 0.00 H new ATOM 0 HH11 ARG A 40 12.274 10.914 6.371 1.00 0.00 H new ATOM 0 HH12 ARG A 40 12.238 11.869 7.857 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.768 11.493 8.343 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.265 12.195 8.967 1.00 0.00 H new ATOM 575 N GLY A 41 14.913 10.429 2.826 1.00 0.00 N ATOM 576 CA GLY A 41 16.339 10.597 2.617 1.00 0.00 C ATOM 577 C GLY A 41 16.952 9.436 1.857 1.00 0.00 C ATOM 578 O GLY A 41 18.141 9.152 1.997 1.00 0.00 O ATOM 0 H GLY A 41 14.660 9.938 3.684 1.00 0.00 H new ATOM 0 HA2 GLY A 41 16.517 11.522 2.068 1.00 0.00 H new ATOM 0 HA3 GLY A 41 16.836 10.699 3.582 1.00 0.00 H new ATOM 582 N GLY A 42 16.135 8.758 1.056 1.00 0.00 N ATOM 583 CA GLY A 42 16.617 7.624 0.292 1.00 0.00 C ATOM 584 C GLY A 42 16.249 6.304 0.937 1.00 0.00 C ATOM 585 O GLY A 42 16.954 5.308 0.775 1.00 0.00 O ATOM 0 H GLY A 42 15.147 8.975 0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.202 7.663 -0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.701 7.689 0.193 1.00 0.00 H new ATOM 589 N ARG A 43 15.141 6.298 1.675 1.00 0.00 N ATOM 590 CA ARG A 43 14.682 5.090 2.351 1.00 0.00 C ATOM 591 C ARG A 43 13.256 4.734 1.931 1.00 0.00 C ATOM 592 O ARG A 43 12.346 5.554 2.051 1.00 0.00 O ATOM 593 CB ARG A 43 14.745 5.278 3.868 1.00 0.00 C ATOM 594 CG ARG A 43 15.136 4.016 4.623 1.00 0.00 C ATOM 595 CD ARG A 43 16.616 3.703 4.464 1.00 0.00 C ATOM 596 NE ARG A 43 17.279 3.527 5.755 1.00 0.00 N ATOM 597 CZ ARG A 43 17.704 4.535 6.515 1.00 0.00 C ATOM 598 NH1 ARG A 43 17.538 5.791 6.120 1.00 0.00 N ATOM 599 NH2 ARG A 43 18.298 4.285 7.674 1.00 0.00 N ATOM 0 H ARG A 43 14.547 7.114 1.819 1.00 0.00 H new ATOM 0 HA ARG A 43 15.340 4.271 2.062 1.00 0.00 H new ATOM 0 HB2 ARG A 43 15.462 6.066 4.098 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.772 5.618 4.224 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.901 4.137 5.680 1.00 0.00 H new ATOM 0 HG3 ARG A 43 14.545 3.176 4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 43 16.733 2.797 3.869 1.00 0.00 H new ATOM 0 HD3 ARG A 43 17.100 4.510 3.914 1.00 0.00 H new ATOM 0 HE ARG A 43 17.425 2.576 6.094 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.082 5.990 5.229 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.866 6.558 6.707 1.00 0.00 H new ATOM 0 HH21 ARG A 43 18.429 3.322 7.983 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.624 5.056 8.257 1.00 0.00 H new ATOM 613 N PRO A 44 13.039 3.503 1.433 1.00 0.00 N ATOM 614 CA PRO A 44 11.714 3.052 0.997 1.00 0.00 C ATOM 615 C PRO A 44 10.807 2.699 2.172 1.00 0.00 C ATOM 616 O PRO A 44 10.738 1.542 2.590 1.00 0.00 O ATOM 617 CB PRO A 44 12.026 1.806 0.170 1.00 0.00 C ATOM 618 CG PRO A 44 13.276 1.263 0.772 1.00 0.00 C ATOM 619 CD PRO A 44 14.063 2.454 1.251 1.00 0.00 C ATOM 0 HA PRO A 44 11.177 3.825 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 44 11.213 1.082 0.222 1.00 0.00 H new ATOM 0 HB3 PRO A 44 12.167 2.053 -0.882 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.049 0.588 1.598 1.00 0.00 H new ATOM 0 HG3 PRO A 44 13.844 0.690 0.039 1.00 0.00 H new ATOM 0 HD2 PRO A 44 14.586 2.239 2.183 1.00 0.00 H new ATOM 0 HD3 PRO A 44 14.818 2.754 0.524 1.00 0.00 H new ATOM 627 N THR A 45 10.114 3.702 2.702 1.00 0.00 N ATOM 628 CA THR A 45 9.212 3.496 3.829 1.00 0.00 C ATOM 629 C THR A 45 7.878 2.922 3.360 1.00 0.00 C ATOM 630 O THR A 45 7.399 3.248 2.274 1.00 0.00 O ATOM 631 CB THR A 45 8.979 4.812 4.571 1.00 0.00 C ATOM 632 OG1 THR A 45 10.207 5.476 4.811 1.00 0.00 O ATOM 633 CG2 THR A 45 8.285 4.634 5.903 1.00 0.00 C ATOM 0 H THR A 45 10.160 4.665 2.369 1.00 0.00 H new ATOM 0 HA THR A 45 9.678 2.782 4.508 1.00 0.00 H new ATOM 0 HB THR A 45 8.332 5.400 3.920 1.00 0.00 H new ATOM 0 HG1 THR A 45 10.037 6.317 5.285 1.00 0.00 H new ATOM 0 HG21 THR A 45 8.151 5.607 6.376 1.00 0.00 H new ATOM 0 HG22 THR A 45 7.312 4.169 5.747 1.00 0.00 H new ATOM 0 HG23 THR A 45 8.892 3.998 6.547 1.00 0.00 H new ATOM 641 N CYS A 46 7.286 2.064 4.184 1.00 0.00 N ATOM 642 CA CYS A 46 6.009 1.443 3.852 1.00 0.00 C ATOM 643 C CYS A 46 4.915 1.898 4.813 1.00 0.00 C ATOM 644 O CYS A 46 4.685 1.273 5.849 1.00 0.00 O ATOM 645 CB CYS A 46 6.136 -0.083 3.884 1.00 0.00 C ATOM 646 SG CYS A 46 5.734 -0.896 2.303 1.00 0.00 S ATOM 0 H CYS A 46 7.670 1.783 5.086 1.00 0.00 H new ATOM 0 HA CYS A 46 5.732 1.755 2.845 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.155 -0.346 4.167 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.478 -0.475 4.660 1.00 0.00 H new ATOM 651 N VAL A 47 4.238 2.988 4.462 1.00 0.00 N ATOM 652 CA VAL A 47 3.167 3.522 5.292 1.00 0.00 C ATOM 653 C VAL A 47 1.875 2.741 5.079 1.00 0.00 C ATOM 654 O VAL A 47 1.732 2.024 4.089 1.00 0.00 O ATOM 655 CB VAL A 47 2.909 5.010 4.990 1.00 0.00 C ATOM 656 CG1 VAL A 47 4.117 5.850 5.377 1.00 0.00 C ATOM 657 CG2 VAL A 47 2.565 5.205 3.521 1.00 0.00 C ATOM 0 H VAL A 47 4.414 3.517 3.608 1.00 0.00 H new ATOM 0 HA VAL A 47 3.487 3.422 6.329 1.00 0.00 H new ATOM 0 HB VAL A 47 2.058 5.341 5.586 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.917 6.899 5.157 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.314 5.734 6.443 1.00 0.00 H new ATOM 0 HG13 VAL A 47 4.987 5.520 4.809 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.386 6.262 3.326 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.394 4.858 2.904 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.668 4.635 3.278 1.00 0.00 H new ATOM 667 N CYS A 48 0.937 2.881 6.009 1.00 0.00 N ATOM 668 CA CYS A 48 -0.339 2.180 5.912 1.00 0.00 C ATOM 669 C CYS A 48 -1.446 2.946 6.629 1.00 0.00 C ATOM 670 O CYS A 48 -1.473 3.016 7.857 1.00 0.00 O ATOM 671 CB CYS A 48 -0.214 0.772 6.495 1.00 0.00 C ATOM 672 SG CYS A 48 0.781 -0.363 5.474 1.00 0.00 S ATOM 0 H CYS A 48 1.035 3.471 6.835 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.604 2.109 4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.232 0.838 7.487 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.212 0.352 6.621 1.00 0.00 H new ATOM 677 N ASP A 49 -2.360 3.518 5.851 1.00 0.00 N ATOM 678 CA ASP A 49 -3.475 4.279 6.411 1.00 0.00 C ATOM 679 C ASP A 49 -4.612 4.404 5.401 1.00 0.00 C ATOM 680 O ASP A 49 -4.430 4.958 4.319 1.00 0.00 O ATOM 681 CB ASP A 49 -3.006 5.669 6.844 1.00 0.00 C ATOM 682 CG ASP A 49 -3.864 6.252 7.948 1.00 0.00 C ATOM 683 OD1 ASP A 49 -5.062 6.505 7.698 1.00 0.00 O ATOM 684 OD2 ASP A 49 -3.341 6.457 9.063 1.00 0.00 O ATOM 0 H ASP A 49 -2.352 3.470 4.832 1.00 0.00 H new ATOM 0 HA ASP A 49 -3.846 3.741 7.283 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.972 5.611 7.184 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.021 6.339 5.984 1.00 0.00 H new ATOM 689 N ARG A 50 -5.780 3.877 5.753 1.00 0.00 N ATOM 690 CA ARG A 50 -6.938 3.930 4.867 1.00 0.00 C ATOM 691 C ARG A 50 -8.233 3.710 5.641 1.00 0.00 C ATOM 692 O ARG A 50 -9.170 3.092 5.137 1.00 0.00 O ATOM 693 CB ARG A 50 -6.810 2.886 3.758 1.00 0.00 C ATOM 694 CG ARG A 50 -7.758 3.114 2.592 1.00 0.00 C ATOM 695 CD ARG A 50 -7.591 2.051 1.516 1.00 0.00 C ATOM 696 NE ARG A 50 -7.210 2.628 0.230 1.00 0.00 N ATOM 697 CZ ARG A 50 -8.057 3.255 -0.582 1.00 0.00 C ATOM 698 NH1 ARG A 50 -9.334 3.390 -0.244 1.00 0.00 N ATOM 699 NH2 ARG A 50 -7.629 3.750 -1.735 1.00 0.00 N ATOM 0 H ARG A 50 -5.950 3.409 6.643 1.00 0.00 H new ATOM 0 HA ARG A 50 -6.970 4.923 4.419 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -5.785 2.887 3.387 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -6.996 1.898 4.178 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -8.787 3.109 2.953 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -7.576 4.099 2.162 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -6.833 1.334 1.830 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -8.524 1.500 1.403 1.00 0.00 H new ATOM 0 HE ARG A 50 -6.237 2.545 -0.063 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -9.670 3.012 0.642 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -9.979 3.872 -0.870 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -6.649 3.650 -2.000 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -8.280 4.230 -2.357 1.00 0.00 H new ATOM 713 N CYS A 51 -8.280 4.216 6.867 1.00 0.00 N ATOM 714 CA CYS A 51 -9.465 4.066 7.701 1.00 0.00 C ATOM 715 C CYS A 51 -10.402 5.261 7.540 1.00 0.00 C ATOM 716 O CYS A 51 -10.805 5.885 8.522 1.00 0.00 O ATOM 717 CB CYS A 51 -9.069 3.902 9.169 1.00 0.00 C ATOM 718 SG CYS A 51 -10.216 2.868 10.136 1.00 0.00 S ATOM 0 H CYS A 51 -7.516 4.731 7.304 1.00 0.00 H new ATOM 0 HA CYS A 51 -9.993 3.170 7.376 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -8.072 3.464 9.219 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -9.008 4.888 9.630 1.00 0.00 H new