USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 284 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 36 CYS SG : rot 147:sc= 1.5 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -116:sc= 1.64 (180deg=0.847) USER MOD Set 1.3: A 39 CYS SG : rot -52:sc= 0.245 USER MOD Set 1.4: A 44 HIS : no HE2:sc= 0.246 K(o=4.7,f=2.1!) USER MOD Set 1.5: A 49 CYS SG : rot 125:sc= 1.06 USER MOD Set 2.1: A 17 ASN : amide:sc= 1.34 K(o=2.3,f=-2.8) USER MOD Set 2.2: A 33 LYS NZ :NH3+ 140:sc= 1 (180deg=0.0353) USER MOD Set 3.1: A 15 CYS SG : rot 154:sc= 1.27 USER MOD Set 3.2: A 18 CYS SG : rot -53:sc= -0.465 USER MOD Set 3.3: A 23 HIS : no HE2:sc= -0.379 K(o=0.95,f=0.17) USER MOD Set 3.4: A 28 CYS SG : rot 180:sc= 0.524 USER MOD Single : A 14 LYS NZ :NH3+ -155:sc= 1.03 (180deg=0.67) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.425 K(o=-0.43,f=-2) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 13 2.808 -3.541 30.379 1.00 0.00 N ATOM 218 CA VAL A 13 1.352 -3.355 30.394 1.00 0.00 C ATOM 219 C VAL A 13 0.917 -2.577 29.147 1.00 0.00 C ATOM 220 O VAL A 13 1.611 -1.650 28.735 1.00 0.00 O ATOM 221 CB VAL A 13 0.912 -2.673 31.712 1.00 0.00 C ATOM 222 CG1 VAL A 13 1.460 -1.246 31.896 1.00 0.00 C ATOM 223 CG2 VAL A 13 -0.612 -2.663 31.848 1.00 0.00 C ATOM 0 HA VAL A 13 0.852 -4.323 30.361 1.00 0.00 H new ATOM 0 HB VAL A 13 1.350 -3.280 32.504 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.106 -0.839 32.843 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.550 -1.272 31.897 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.113 -0.615 31.078 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.891 -2.178 32.783 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.048 -2.117 31.012 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.984 -3.687 31.846 1.00 0.00 H new ATOM 233 N LYS A 14 -0.191 -2.982 28.517 1.00 0.00 N ATOM 234 CA LYS A 14 -0.630 -2.482 27.205 1.00 0.00 C ATOM 235 C LYS A 14 -1.981 -1.745 27.287 1.00 0.00 C ATOM 236 O LYS A 14 -2.980 -2.317 27.720 1.00 0.00 O ATOM 237 CB LYS A 14 -0.663 -3.683 26.238 1.00 0.00 C ATOM 238 CG LYS A 14 -0.835 -3.300 24.762 1.00 0.00 C ATOM 239 CD LYS A 14 -0.825 -4.570 23.892 1.00 0.00 C ATOM 240 CE LYS A 14 -1.007 -4.278 22.395 1.00 0.00 C ATOM 241 NZ LYS A 14 0.249 -3.832 21.736 1.00 0.00 N ATOM 0 H LYS A 14 -0.822 -3.680 28.911 1.00 0.00 H new ATOM 0 HA LYS A 14 0.070 -1.734 26.833 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.262 -4.250 26.349 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.479 -4.345 26.527 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.772 -2.760 24.623 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.032 -2.630 24.454 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.117 -5.098 24.041 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.620 -5.237 24.225 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.374 -5.175 21.897 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.770 -3.509 22.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.018 -3.263 20.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.805 -3.257 22.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.804 -4.663 21.449 1.00 0.00 H new ATOM 255 N CYS A 15 -2.028 -0.478 26.867 1.00 0.00 N ATOM 256 CA CYS A 15 -3.231 0.368 26.916 1.00 0.00 C ATOM 257 C CYS A 15 -4.397 -0.198 26.099 1.00 0.00 C ATOM 258 O CYS A 15 -4.205 -0.698 24.988 1.00 0.00 O ATOM 259 CB CYS A 15 -2.871 1.763 26.418 1.00 0.00 C ATOM 260 SG CYS A 15 -4.243 2.943 26.297 1.00 0.00 S ATOM 0 H CYS A 15 -1.217 0.001 26.475 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.570 0.402 27.951 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.116 2.181 27.084 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.411 1.669 25.434 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.784 4.155 26.401 1.00 0.00 H new ATOM 265 N PHE A 16 -5.616 -0.099 26.637 1.00 0.00 N ATOM 266 CA PHE A 16 -6.840 -0.508 25.948 1.00 0.00 C ATOM 267 C PHE A 16 -7.356 0.562 24.964 1.00 0.00 C ATOM 268 O PHE A 16 -8.033 0.213 23.997 1.00 0.00 O ATOM 269 CB PHE A 16 -7.925 -0.823 26.989 1.00 0.00 C ATOM 270 CG PHE A 16 -7.661 -1.906 28.025 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.709 -2.931 27.844 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.448 -1.902 29.191 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.549 -3.925 28.829 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.309 -2.906 30.162 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.354 -3.920 29.982 1.00 0.00 C ATOM 0 H PHE A 16 -5.781 0.271 27.573 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.605 -1.394 25.359 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.144 0.100 27.526 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.830 -1.099 26.448 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.103 -2.954 26.950 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.171 -1.114 29.341 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.804 -4.696 28.698 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.933 -2.899 31.043 1.00 0.00 H new ATOM 0 HZ PHE A 16 -7.238 -4.693 30.727 1.00 0.00 H new ATOM 285 N ASN A 17 -7.061 1.851 25.191 1.00 0.00 N ATOM 286 CA ASN A 17 -7.594 2.955 24.382 1.00 0.00 C ATOM 287 C ASN A 17 -6.780 3.185 23.094 1.00 0.00 C ATOM 288 O ASN A 17 -7.357 3.202 22.005 1.00 0.00 O ATOM 289 CB ASN A 17 -7.686 4.237 25.233 1.00 0.00 C ATOM 290 CG ASN A 17 -8.361 5.397 24.494 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.063 5.224 23.504 1.00 0.00 O ATOM 292 ND2 ASN A 17 -8.170 6.621 24.946 1.00 0.00 N ATOM 0 H ASN A 17 -6.444 2.157 25.943 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.598 2.678 24.060 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.242 4.022 26.146 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.683 4.540 25.534 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.605 7.413 24.473 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.588 6.776 25.769 1.00 0.00 H new ATOM 299 N CYS A 18 -5.453 3.355 23.193 1.00 0.00 N ATOM 300 CA CYS A 18 -4.580 3.594 22.021 1.00 0.00 C ATOM 301 C CYS A 18 -3.800 2.355 21.546 1.00 0.00 C ATOM 302 O CYS A 18 -3.291 2.341 20.422 1.00 0.00 O ATOM 303 CB CYS A 18 -3.636 4.779 22.266 1.00 0.00 C ATOM 304 SG CYS A 18 -2.185 4.481 23.313 1.00 0.00 S ATOM 0 H CYS A 18 -4.951 3.332 24.081 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.257 3.841 21.204 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.286 5.138 21.298 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.216 5.586 22.714 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.565 3.967 24.445 1.00 0.00 H new ATOM 309 N GLY A 19 -3.746 1.293 22.364 1.00 0.00 N ATOM 310 CA GLY A 19 -3.139 -0.002 22.020 1.00 0.00 C ATOM 311 C GLY A 19 -1.651 -0.127 22.354 1.00 0.00 C ATOM 312 O GLY A 19 -1.079 -1.191 22.129 1.00 0.00 O ATOM 0 H GLY A 19 -4.133 1.311 23.307 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.681 -0.791 22.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.272 -0.177 20.952 1.00 0.00 H new ATOM 316 N LYS A 20 -0.998 0.924 22.861 1.00 0.00 N ATOM 317 CA LYS A 20 0.457 0.954 23.074 1.00 0.00 C ATOM 318 C LYS A 20 0.892 0.506 24.484 1.00 0.00 C ATOM 319 O LYS A 20 0.227 0.774 25.488 1.00 0.00 O ATOM 320 CB LYS A 20 0.983 2.367 22.761 1.00 0.00 C ATOM 321 CG LYS A 20 0.869 2.711 21.267 1.00 0.00 C ATOM 322 CD LYS A 20 1.429 4.098 20.921 1.00 0.00 C ATOM 323 CE LYS A 20 0.582 5.222 21.534 1.00 0.00 C ATOM 324 NZ LYS A 20 1.076 6.567 21.145 1.00 0.00 N ATOM 0 H LYS A 20 -1.467 1.786 23.138 1.00 0.00 H new ATOM 0 HA LYS A 20 0.896 0.225 22.393 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.424 3.099 23.344 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.025 2.442 23.071 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.399 1.957 20.686 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.178 2.665 20.969 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.454 4.177 21.282 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.463 4.217 19.838 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.454 5.110 21.215 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.592 5.132 22.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.476 7.296 21.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.056 6.685 21.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.042 6.663 20.110 1.00 0.00 H new ATOM 338 N GLU A 21 2.038 -0.169 24.557 1.00 0.00 N ATOM 339 CA GLU A 21 2.735 -0.575 25.772 1.00 0.00 C ATOM 340 C GLU A 21 3.256 0.578 26.645 1.00 0.00 C ATOM 341 O GLU A 21 3.355 1.734 26.224 1.00 0.00 O ATOM 342 CB GLU A 21 3.862 -1.524 25.380 1.00 0.00 C ATOM 343 CG GLU A 21 3.227 -2.827 24.893 1.00 0.00 C ATOM 344 CD GLU A 21 3.160 -2.945 23.370 1.00 0.00 C ATOM 345 OE1 GLU A 21 2.312 -2.261 22.755 1.00 0.00 O ATOM 346 OE2 GLU A 21 3.940 -3.737 22.795 1.00 0.00 O ATOM 0 H GLU A 21 2.534 -0.464 23.716 1.00 0.00 H new ATOM 0 HA GLU A 21 2.003 -1.070 26.409 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.478 -1.083 24.596 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.516 -1.713 26.231 1.00 0.00 H new ATOM 0 HG2 GLU A 21 3.795 -3.668 25.289 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.219 -2.904 25.299 1.00 0.00 H new ATOM 353 N GLY A 22 3.609 0.220 27.883 1.00 0.00 N ATOM 354 CA GLY A 22 4.263 1.083 28.873 1.00 0.00 C ATOM 355 C GLY A 22 3.305 1.881 29.759 1.00 0.00 C ATOM 356 O GLY A 22 3.772 2.621 30.625 1.00 0.00 O ATOM 0 H GLY A 22 3.440 -0.721 28.239 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.897 0.466 29.510 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.918 1.780 28.351 1.00 0.00 H new ATOM 360 N HIS A 23 1.989 1.750 29.571 1.00 0.00 N ATOM 361 CA HIS A 23 0.967 2.503 30.297 1.00 0.00 C ATOM 362 C HIS A 23 -0.437 1.849 30.235 1.00 0.00 C ATOM 363 O HIS A 23 -0.674 0.876 29.516 1.00 0.00 O ATOM 364 CB HIS A 23 0.964 3.960 29.777 1.00 0.00 C ATOM 365 CG HIS A 23 0.366 4.128 28.410 1.00 0.00 C ATOM 366 ND1 HIS A 23 1.014 3.964 27.212 1.00 0.00 N ATOM 367 CD2 HIS A 23 -0.932 4.449 28.127 1.00 0.00 C ATOM 368 CE1 HIS A 23 0.122 4.182 26.228 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.081 4.487 26.738 1.00 0.00 N ATOM 0 H HIS A 23 1.596 1.099 28.891 1.00 0.00 H new ATOM 0 HA HIS A 23 1.221 2.497 31.357 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.413 4.583 30.481 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.989 4.329 29.760 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.997 3.720 27.089 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.709 4.640 28.852 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.344 4.120 25.173 1.00 0.00 H new ATOM 377 N ILE A 24 -1.371 2.429 30.996 1.00 0.00 N ATOM 378 CA ILE A 24 -2.802 2.082 31.062 1.00 0.00 C ATOM 379 C ILE A 24 -3.655 3.299 30.692 1.00 0.00 C ATOM 380 O ILE A 24 -3.189 4.432 30.824 1.00 0.00 O ATOM 381 CB ILE A 24 -3.165 1.575 32.482 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.853 2.615 33.592 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.465 0.232 32.744 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.346 2.194 34.982 1.00 0.00 C ATOM 0 H ILE A 24 -1.138 3.200 31.622 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.006 1.284 30.348 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.244 1.426 32.519 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.776 2.780 33.632 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.312 3.567 33.326 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.721 -0.123 33.742 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.791 -0.499 32.004 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.385 0.364 32.672 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.094 2.968 35.707 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.427 2.057 34.959 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.868 1.258 35.269 1.00 0.00 H new ATOM 396 N ALA A 25 -4.916 3.107 30.301 1.00 0.00 N ATOM 397 CA ALA A 25 -5.796 4.197 29.865 1.00 0.00 C ATOM 398 C ALA A 25 -6.002 5.314 30.915 1.00 0.00 C ATOM 399 O ALA A 25 -6.235 6.465 30.544 1.00 0.00 O ATOM 400 CB ALA A 25 -7.133 3.582 29.430 1.00 0.00 C ATOM 0 H ALA A 25 -5.359 2.188 30.277 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.309 4.704 29.032 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.807 4.373 29.100 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -6.963 2.885 28.610 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.580 3.051 30.271 1.00 0.00 H new ATOM 406 N LYS A 26 -5.866 5.010 32.212 1.00 0.00 N ATOM 407 CA LYS A 26 -5.886 5.993 33.314 1.00 0.00 C ATOM 408 C LYS A 26 -4.693 6.969 33.272 1.00 0.00 C ATOM 409 O LYS A 26 -4.811 8.135 33.653 1.00 0.00 O ATOM 410 CB LYS A 26 -5.903 5.203 34.637 1.00 0.00 C ATOM 411 CG LYS A 26 -6.369 6.045 35.834 1.00 0.00 C ATOM 412 CD LYS A 26 -6.432 5.186 37.105 1.00 0.00 C ATOM 413 CE LYS A 26 -7.037 5.992 38.262 1.00 0.00 C ATOM 414 NZ LYS A 26 -7.064 5.208 39.526 1.00 0.00 N ATOM 0 H LYS A 26 -5.736 4.052 32.537 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.774 6.617 33.217 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.560 4.340 34.530 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.903 4.819 34.837 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.686 6.880 35.986 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.351 6.470 35.627 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.032 4.295 36.921 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.431 4.847 37.373 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.458 6.903 38.412 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.051 6.297 38.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.479 5.786 40.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.637 4.351 39.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.094 4.938 39.788 1.00 0.00 H new ATOM 428 N ASN A 27 -3.551 6.477 32.792 1.00 0.00 N ATOM 429 CA ASN A 27 -2.277 7.185 32.644 1.00 0.00 C ATOM 430 C ASN A 27 -2.103 7.765 31.217 1.00 0.00 C ATOM 431 O ASN A 27 -1.336 8.706 31.006 1.00 0.00 O ATOM 432 CB ASN A 27 -1.197 6.146 32.995 1.00 0.00 C ATOM 433 CG ASN A 27 0.207 6.690 33.241 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.465 7.886 33.293 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.157 5.790 33.435 1.00 0.00 N ATOM 0 H ASN A 27 -3.486 5.510 32.475 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.215 8.054 33.299 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.517 5.608 33.887 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.145 5.419 32.185 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.112 6.090 33.629 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.934 4.796 33.390 1.00 0.00 H new ATOM 442 N CYS A 28 -2.835 7.223 30.235 1.00 0.00 N ATOM 443 CA CYS A 28 -2.835 7.641 28.827 1.00 0.00 C ATOM 444 C CYS A 28 -3.201 9.118 28.602 1.00 0.00 C ATOM 445 O CYS A 28 -4.022 9.694 29.326 1.00 0.00 O ATOM 446 CB CYS A 28 -3.798 6.755 28.035 1.00 0.00 C ATOM 447 SG CYS A 28 -3.679 6.987 26.243 1.00 0.00 S ATOM 0 H CYS A 28 -3.472 6.446 30.408 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.809 7.527 28.478 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.598 5.710 28.273 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.819 6.965 28.354 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.524 6.200 25.646 1.00 0.00 H new ATOM 452 N ARG A 29 -2.604 9.711 27.559 1.00 0.00 N ATOM 453 CA ARG A 29 -2.832 11.085 27.091 1.00 0.00 C ATOM 454 C ARG A 29 -3.767 11.168 25.863 1.00 0.00 C ATOM 455 O ARG A 29 -4.206 12.269 25.515 1.00 0.00 O ATOM 456 CB ARG A 29 -1.451 11.715 26.827 1.00 0.00 C ATOM 457 CG ARG A 29 -1.425 13.175 26.340 1.00 0.00 C ATOM 458 CD ARG A 29 -2.187 14.146 27.257 1.00 0.00 C ATOM 459 NE ARG A 29 -2.237 15.503 26.684 1.00 0.00 N ATOM 460 CZ ARG A 29 -3.085 15.941 25.758 1.00 0.00 C ATOM 461 NH1 ARG A 29 -3.984 15.158 25.195 1.00 0.00 N ATOM 462 NH2 ARG A 29 -3.037 17.200 25.379 1.00 0.00 N ATOM 0 H ARG A 29 -1.914 9.220 26.990 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.363 11.646 27.860 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.871 11.656 27.748 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -0.936 11.103 26.086 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.389 13.503 26.259 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.854 13.223 25.339 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.201 13.779 27.415 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.705 14.180 28.234 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.552 16.174 27.033 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.047 14.177 25.466 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.616 15.533 24.488 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.353 17.832 25.795 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.684 17.544 24.669 1.00 0.00 H new ATOM 476 N ALA A 30 -4.084 10.053 25.193 1.00 0.00 N ATOM 477 CA ALA A 30 -4.899 10.044 23.975 1.00 0.00 C ATOM 478 C ALA A 30 -6.369 10.462 24.238 1.00 0.00 C ATOM 479 O ALA A 30 -6.885 10.209 25.335 1.00 0.00 O ATOM 480 CB ALA A 30 -4.825 8.648 23.337 1.00 0.00 C ATOM 0 H ALA A 30 -3.779 9.125 25.485 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.495 10.787 23.287 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.428 8.630 22.429 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.789 8.416 23.089 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -5.205 7.906 24.040 1.00 0.00 H new ATOM 486 N PRO A 31 -7.052 11.057 23.236 1.00 0.00 N ATOM 487 CA PRO A 31 -8.491 11.309 23.255 1.00 0.00 C ATOM 488 C PRO A 31 -9.307 10.057 23.594 1.00 0.00 C ATOM 489 O PRO A 31 -8.920 8.934 23.262 1.00 0.00 O ATOM 490 CB PRO A 31 -8.856 11.821 21.859 1.00 0.00 C ATOM 491 CG PRO A 31 -7.550 12.408 21.328 1.00 0.00 C ATOM 492 CD PRO A 31 -6.466 11.569 22.006 1.00 0.00 C ATOM 0 HA PRO A 31 -8.728 12.034 24.034 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.220 11.016 21.221 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -9.643 12.574 21.903 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.491 12.334 20.242 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.455 13.464 21.581 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -6.146 10.752 21.359 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.584 12.173 22.218 1.00 0.00 H new ATOM 500 N ARG A 32 -10.454 10.267 24.243 1.00 0.00 N ATOM 501 CA ARG A 32 -11.322 9.204 24.762 1.00 0.00 C ATOM 502 C ARG A 32 -12.588 9.079 23.906 1.00 0.00 C ATOM 503 O ARG A 32 -13.246 10.065 23.569 1.00 0.00 O ATOM 504 CB ARG A 32 -11.613 9.435 26.255 1.00 0.00 C ATOM 505 CG ARG A 32 -10.312 9.556 27.072 1.00 0.00 C ATOM 506 CD ARG A 32 -10.562 9.618 28.584 1.00 0.00 C ATOM 507 NE ARG A 32 -9.305 9.811 29.335 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.340 8.921 29.549 1.00 0.00 C ATOM 509 NH1 ARG A 32 -8.379 7.692 29.084 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.283 9.246 30.257 1.00 0.00 N ATOM 0 H ARG A 32 -10.815 11.203 24.428 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.810 8.244 24.691 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.205 10.342 26.375 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.211 8.610 26.642 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.668 8.705 26.850 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.775 10.452 26.760 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.249 10.435 28.807 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.045 8.697 28.912 1.00 0.00 H new ATOM 0 HE ARG A 32 -9.160 10.737 29.737 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.177 7.382 28.530 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.611 7.049 29.278 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.199 10.185 30.646 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -6.546 8.559 30.418 1.00 0.00 H new ATOM 524 N LYS A 33 -12.884 7.837 23.517 1.00 0.00 N ATOM 525 CA LYS A 33 -13.905 7.454 22.526 1.00 0.00 C ATOM 526 C LYS A 33 -15.362 7.708 22.981 1.00 0.00 C ATOM 527 O LYS A 33 -15.630 8.073 24.126 1.00 0.00 O ATOM 528 CB LYS A 33 -13.662 5.969 22.166 1.00 0.00 C ATOM 529 CG LYS A 33 -12.329 5.760 21.423 1.00 0.00 C ATOM 530 CD LYS A 33 -12.047 4.272 21.173 1.00 0.00 C ATOM 531 CE LYS A 33 -10.841 4.032 20.247 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.594 4.678 20.735 1.00 0.00 N ATOM 0 H LYS A 33 -12.397 7.027 23.901 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.796 8.093 21.650 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.665 5.371 23.077 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.482 5.609 21.545 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.356 6.290 20.471 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.516 6.192 22.006 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.868 3.777 22.128 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.931 3.810 20.735 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.673 2.959 20.149 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.074 4.410 19.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.788 4.041 20.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.439 5.568 20.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.682 4.878 21.752 1.00 0.00 H new ATOM 546 N LYS A 34 -16.328 7.442 22.094 1.00 0.00 N ATOM 547 CA LYS A 34 -17.778 7.447 22.394 1.00 0.00 C ATOM 548 C LYS A 34 -18.302 6.084 22.913 1.00 0.00 C ATOM 549 O LYS A 34 -19.502 5.796 22.864 1.00 0.00 O ATOM 550 CB LYS A 34 -18.545 7.949 21.152 1.00 0.00 C ATOM 551 CG LYS A 34 -18.179 9.395 20.775 1.00 0.00 C ATOM 552 CD LYS A 34 -19.024 9.886 19.592 1.00 0.00 C ATOM 553 CE LYS A 34 -18.646 11.331 19.238 1.00 0.00 C ATOM 554 NZ LYS A 34 -19.447 11.846 18.097 1.00 0.00 N ATOM 0 H LYS A 34 -16.125 7.211 21.121 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.956 8.134 23.222 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -18.332 7.293 20.308 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -19.617 7.887 21.342 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -18.334 10.049 21.633 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -17.121 9.451 20.519 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -18.867 9.239 18.729 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -20.083 9.830 19.843 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -18.799 11.970 20.108 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -17.586 11.379 18.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -19.163 12.824 17.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -19.282 11.251 17.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -20.457 11.824 18.344 1.00 0.00 H new ATOM 568 N GLY A 35 -17.394 5.227 23.391 1.00 0.00 N ATOM 569 CA GLY A 35 -17.668 3.864 23.859 1.00 0.00 C ATOM 570 C GLY A 35 -16.504 3.208 24.599 1.00 0.00 C ATOM 571 O GLY A 35 -15.431 3.792 24.767 1.00 0.00 O ATOM 0 H GLY A 35 -16.407 5.474 23.466 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.536 3.886 24.518 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -17.934 3.245 23.002 1.00 0.00 H new ATOM 575 N CYS A 36 -16.746 1.980 25.045 1.00 0.00 N ATOM 576 CA CYS A 36 -15.854 1.149 25.855 1.00 0.00 C ATOM 577 C CYS A 36 -14.514 0.829 25.181 1.00 0.00 C ATOM 578 O CYS A 36 -14.465 0.559 23.978 1.00 0.00 O ATOM 579 CB CYS A 36 -16.615 -0.135 26.160 1.00 0.00 C ATOM 580 SG CYS A 36 -15.787 -1.373 27.180 1.00 0.00 S ATOM 0 H CYS A 36 -17.625 1.506 24.839 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.586 1.699 26.757 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.549 0.136 26.652 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -16.879 -0.603 25.212 1.00 0.00 H new ATOM 0 HG CYS A 36 -16.668 -2.000 27.902 1.00 0.00 H new ATOM 585 N TRP A 37 -13.425 0.809 25.953 1.00 0.00 N ATOM 586 CA TRP A 37 -12.113 0.339 25.491 1.00 0.00 C ATOM 587 C TRP A 37 -11.937 -1.186 25.639 1.00 0.00 C ATOM 588 O TRP A 37 -11.093 -1.773 24.960 1.00 0.00 O ATOM 589 CB TRP A 37 -11.007 1.068 26.269 1.00 0.00 C ATOM 590 CG TRP A 37 -11.062 2.564 26.318 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.282 3.394 25.273 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.909 3.428 27.486 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.282 4.704 25.714 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.073 4.781 27.071 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.683 3.204 28.859 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -11.052 5.849 27.975 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.673 4.269 29.780 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.873 5.590 29.343 1.00 0.00 C ATOM 0 H TRP A 37 -13.427 1.121 26.924 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.044 0.564 24.427 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.018 0.698 27.294 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.048 0.781 25.837 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.434 3.081 24.251 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.420 5.513 25.108 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.514 2.197 29.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -11.172 6.863 27.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.511 4.070 30.829 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.889 6.401 30.056 1.00 0.00 H new ATOM 609 N LYS A 38 -12.709 -1.837 26.521 1.00 0.00 N ATOM 610 CA LYS A 38 -12.561 -3.260 26.863 1.00 0.00 C ATOM 611 C LYS A 38 -13.379 -4.200 25.950 1.00 0.00 C ATOM 612 O LYS A 38 -12.874 -5.264 25.586 1.00 0.00 O ATOM 613 CB LYS A 38 -12.870 -3.430 28.365 1.00 0.00 C ATOM 614 CG LYS A 38 -12.568 -4.849 28.874 1.00 0.00 C ATOM 615 CD LYS A 38 -12.735 -4.983 30.398 1.00 0.00 C ATOM 616 CE LYS A 38 -14.166 -4.756 30.913 1.00 0.00 C ATOM 617 NZ LYS A 38 -15.126 -5.772 30.406 1.00 0.00 N ATOM 0 H LYS A 38 -13.468 -1.381 27.027 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.532 -3.568 26.677 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.284 -2.711 28.936 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -13.920 -3.199 28.544 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -13.231 -5.557 28.377 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.548 -5.119 28.599 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.410 -5.979 30.699 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.071 -4.270 30.886 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.163 -4.777 32.003 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.502 -3.763 30.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -15.838 -5.308 29.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.614 -6.485 29.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.598 -6.235 31.209 1.00 0.00 H new ATOM 631 N CYS A 39 -14.596 -3.816 25.536 1.00 0.00 N ATOM 632 CA CYS A 39 -15.400 -4.566 24.537 1.00 0.00 C ATOM 633 C CYS A 39 -15.672 -3.825 23.218 1.00 0.00 C ATOM 634 O CYS A 39 -15.962 -4.471 22.205 1.00 0.00 O ATOM 635 CB CYS A 39 -16.722 -5.065 25.136 1.00 0.00 C ATOM 636 SG CYS A 39 -18.098 -3.882 25.265 1.00 0.00 S ATOM 0 H CYS A 39 -15.059 -2.975 25.881 1.00 0.00 H new ATOM 0 HA CYS A 39 -14.764 -5.412 24.275 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.062 -5.910 24.538 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -16.514 -5.446 26.136 1.00 0.00 H new ATOM 0 HG CYS A 39 -17.692 -2.810 25.878 1.00 0.00 H new ATOM 641 N GLY A 40 -15.547 -2.491 23.194 1.00 0.00 N ATOM 642 CA GLY A 40 -15.733 -1.654 21.998 1.00 0.00 C ATOM 643 C GLY A 40 -17.142 -1.077 21.823 1.00 0.00 C ATOM 644 O GLY A 40 -17.322 -0.182 20.995 1.00 0.00 O ATOM 0 H GLY A 40 -15.308 -1.950 24.025 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.021 -0.829 22.036 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.487 -2.247 21.117 1.00 0.00 H new ATOM 648 N LYS A 41 -18.146 -1.560 22.566 1.00 0.00 N ATOM 649 CA LYS A 41 -19.543 -1.114 22.425 1.00 0.00 C ATOM 650 C LYS A 41 -19.811 0.237 23.130 1.00 0.00 C ATOM 651 O LYS A 41 -19.095 0.634 24.052 1.00 0.00 O ATOM 652 CB LYS A 41 -20.506 -2.228 22.885 1.00 0.00 C ATOM 653 CG LYS A 41 -20.325 -3.534 22.088 1.00 0.00 C ATOM 654 CD LYS A 41 -21.333 -4.624 22.480 1.00 0.00 C ATOM 655 CE LYS A 41 -22.752 -4.282 22.003 1.00 0.00 C ATOM 656 NZ LYS A 41 -23.704 -5.397 22.244 1.00 0.00 N ATOM 0 H LYS A 41 -18.015 -2.273 23.284 1.00 0.00 H new ATOM 0 HA LYS A 41 -19.731 -0.925 21.368 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.345 -2.428 23.944 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.534 -1.881 22.779 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -20.426 -3.320 21.024 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -19.314 -3.910 22.243 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -21.024 -5.577 22.050 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -21.333 -4.748 23.563 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -23.102 -3.388 22.519 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -22.730 -4.048 20.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -24.650 -5.125 21.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -23.384 -6.243 21.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -23.745 -5.604 23.262 1.00 0.00 H new ATOM 670 N GLU A 42 -20.836 0.963 22.679 1.00 0.00 N ATOM 671 CA GLU A 42 -21.163 2.320 23.145 1.00 0.00 C ATOM 672 C GLU A 42 -21.995 2.353 24.445 1.00 0.00 C ATOM 673 O GLU A 42 -22.452 1.321 24.946 1.00 0.00 O ATOM 674 CB GLU A 42 -21.850 3.102 22.006 1.00 0.00 C ATOM 675 CG GLU A 42 -23.240 2.569 21.624 1.00 0.00 C ATOM 676 CD GLU A 42 -23.837 3.381 20.465 1.00 0.00 C ATOM 677 OE1 GLU A 42 -23.610 3.020 19.287 1.00 0.00 O ATOM 678 OE2 GLU A 42 -24.547 4.382 20.724 1.00 0.00 O ATOM 0 H GLU A 42 -21.478 0.620 21.964 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.223 2.806 23.407 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -21.943 4.147 22.302 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.209 3.076 21.125 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.166 1.520 21.338 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.903 2.618 22.488 1.00 0.00 H new ATOM 685 N GLY A 43 -22.198 3.558 24.993 1.00 0.00 N ATOM 686 CA GLY A 43 -23.162 3.835 26.070 1.00 0.00 C ATOM 687 C GLY A 43 -22.721 3.516 27.502 1.00 0.00 C ATOM 688 O GLY A 43 -23.545 3.626 28.410 1.00 0.00 O ATOM 0 H GLY A 43 -21.686 4.388 24.694 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.425 4.892 26.025 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.072 3.271 25.863 1.00 0.00 H new ATOM 692 N HIS A 44 -21.464 3.133 27.736 1.00 0.00 N ATOM 693 CA HIS A 44 -20.961 2.743 29.057 1.00 0.00 C ATOM 694 C HIS A 44 -19.431 2.928 29.215 1.00 0.00 C ATOM 695 O HIS A 44 -18.686 2.993 28.232 1.00 0.00 O ATOM 696 CB HIS A 44 -21.404 1.290 29.341 1.00 0.00 C ATOM 697 CG HIS A 44 -20.747 0.248 28.476 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.050 -0.035 27.168 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.711 -0.572 28.832 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.202 -0.987 26.745 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.365 -1.358 27.724 1.00 0.00 N ATOM 0 H HIS A 44 -20.756 3.084 27.003 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.393 3.413 29.800 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.195 1.059 30.386 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.484 1.222 29.210 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -21.788 0.400 26.615 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.239 -0.608 29.803 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.195 -1.399 25.747 1.00 0.00 H new ATOM 709 N GLN A 45 -18.971 2.995 30.470 1.00 0.00 N ATOM 710 CA GLN A 45 -17.556 2.931 30.849 1.00 0.00 C ATOM 711 C GLN A 45 -17.206 1.483 31.221 1.00 0.00 C ATOM 712 O GLN A 45 -18.045 0.752 31.753 1.00 0.00 O ATOM 713 CB GLN A 45 -17.274 3.856 32.047 1.00 0.00 C ATOM 714 CG GLN A 45 -17.312 5.355 31.691 1.00 0.00 C ATOM 715 CD GLN A 45 -16.909 6.260 32.866 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.800 5.842 34.014 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.663 7.537 32.655 1.00 0.00 N ATOM 0 H GLN A 45 -19.592 3.098 31.273 1.00 0.00 H new ATOM 0 HA GLN A 45 -16.945 3.260 30.009 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.007 3.658 32.829 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.295 3.614 32.460 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.643 5.541 30.850 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.317 5.620 31.363 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.743 7.923 31.714 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.393 8.140 33.432 1.00 0.00 H new ATOM 726 N MET A 46 -15.963 1.055 30.982 1.00 0.00 N ATOM 727 CA MET A 46 -15.570 -0.356 31.091 1.00 0.00 C ATOM 728 C MET A 46 -15.603 -0.962 32.511 1.00 0.00 C ATOM 729 O MET A 46 -15.499 -2.179 32.652 1.00 0.00 O ATOM 730 CB MET A 46 -14.224 -0.564 30.391 1.00 0.00 C ATOM 731 CG MET A 46 -13.074 0.205 31.030 1.00 0.00 C ATOM 732 SD MET A 46 -11.474 -0.265 30.357 1.00 0.00 S ATOM 733 CE MET A 46 -10.405 0.596 31.530 1.00 0.00 C ATOM 0 H MET A 46 -15.201 1.675 30.708 1.00 0.00 H new ATOM 0 HA MET A 46 -16.347 -0.925 30.580 1.00 0.00 H new ATOM 0 HB2 MET A 46 -13.984 -1.627 30.394 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.317 -0.261 29.348 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.228 1.274 30.880 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.078 0.030 32.106 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.362 0.419 31.269 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.611 1.666 31.493 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.596 0.224 32.537 1.00 0.00 H new ATOM 743 N LYS A 47 -15.794 -0.162 33.568 1.00 0.00 N ATOM 744 CA LYS A 47 -16.084 -0.663 34.926 1.00 0.00 C ATOM 745 C LYS A 47 -17.547 -1.118 35.122 1.00 0.00 C ATOM 746 O LYS A 47 -17.823 -1.907 36.027 1.00 0.00 O ATOM 747 CB LYS A 47 -15.670 0.359 35.999 1.00 0.00 C ATOM 748 CG LYS A 47 -16.093 1.810 35.727 1.00 0.00 C ATOM 749 CD LYS A 47 -15.806 2.712 36.932 1.00 0.00 C ATOM 750 CE LYS A 47 -16.209 4.156 36.614 1.00 0.00 C ATOM 751 NZ LYS A 47 -15.687 5.120 37.619 1.00 0.00 N ATOM 0 H LYS A 47 -15.752 0.855 33.509 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.475 -1.559 35.047 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.093 0.048 36.954 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.586 0.329 36.106 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.562 2.188 34.853 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.157 1.842 35.492 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.356 2.356 37.803 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -14.747 2.669 37.185 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.836 4.426 35.626 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.296 4.228 36.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -15.984 6.083 37.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -16.063 4.880 38.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -14.648 5.072 37.639 1.00 0.00 H new ATOM 765 N ASP A 48 -18.479 -0.669 34.275 1.00 0.00 N ATOM 766 CA ASP A 48 -19.859 -1.184 34.213 1.00 0.00 C ATOM 767 C ASP A 48 -19.951 -2.474 33.367 1.00 0.00 C ATOM 768 O ASP A 48 -20.914 -3.234 33.466 1.00 0.00 O ATOM 769 CB ASP A 48 -20.766 -0.082 33.643 1.00 0.00 C ATOM 770 CG ASP A 48 -22.260 -0.434 33.742 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.772 -0.564 34.880 1.00 0.00 O ATOM 772 OD2 ASP A 48 -22.925 -0.534 32.684 1.00 0.00 O ATOM 0 H ASP A 48 -18.297 0.074 33.601 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.187 -1.450 35.218 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.580 0.849 34.178 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.506 0.093 32.599 1.00 0.00 H new ATOM 777 N CYS A 49 -18.914 -2.748 32.567 1.00 0.00 N ATOM 778 CA CYS A 49 -18.773 -3.880 31.641 1.00 0.00 C ATOM 779 C CYS A 49 -18.415 -5.211 32.340 1.00 0.00 C ATOM 780 O CYS A 49 -17.546 -5.972 31.900 1.00 0.00 O ATOM 781 CB CYS A 49 -17.776 -3.451 30.557 1.00 0.00 C ATOM 782 SG CYS A 49 -17.733 -4.463 29.066 1.00 0.00 S ATOM 0 H CYS A 49 -18.093 -2.143 32.548 1.00 0.00 H new ATOM 0 HA CYS A 49 -19.734 -4.111 31.181 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.005 -2.425 30.268 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -16.778 -3.443 30.994 1.00 0.00 H new ATOM 0 HG CYS A 49 -17.924 -3.709 28.024 1.00 0.00 H new