USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=10 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 155:sc= 0.859 USER MOD Set 1.2: A 39 CYS SG : rot -54:sc= 0.46 USER MOD Set 1.3: A 44 HIS : no HE2:sc= 0.171 K(o=1.5,f=-0.94!) USER MOD Set 1.4: A 49 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 17 ASN : amide:sc= 0.722 K(o=1.3,f=-0.24) USER MOD Set 2.2: A 33 LYS NZ :NH3+ -121:sc= 0.622 (180deg=0.343) USER MOD Set 3.1: A 15 CYS SG : rot 154:sc= 1.16 USER MOD Set 3.2: A 18 CYS SG : rot -52:sc= 0.00835 USER MOD Set 3.3: A 23 HIS : no HE2:sc= -0.528 K(o=0.91,f=-0.8) USER MOD Set 3.4: A 28 CYS SG : rot 180:sc= 0.272 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.41) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 178:sc= 0.907 (180deg=0.905) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.143 K(o=-0.14,f=-1.4) 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 2.770 -4.026 30.457 1.00 0.00 N ATOM 218 CA VAL A 13 1.393 -3.507 30.493 1.00 0.00 C ATOM 219 C VAL A 13 1.087 -2.756 29.192 1.00 0.00 C ATOM 220 O VAL A 13 1.989 -2.160 28.600 1.00 0.00 O ATOM 221 CB VAL A 13 1.166 -2.644 31.762 1.00 0.00 C ATOM 222 CG1 VAL A 13 1.898 -1.291 31.722 1.00 0.00 C ATOM 223 CG2 VAL A 13 -0.326 -2.419 32.033 1.00 0.00 C ATOM 0 HA VAL A 13 0.688 -4.336 30.559 1.00 0.00 H new ATOM 0 HB VAL A 13 1.597 -3.220 32.581 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.695 -0.740 32.640 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.971 -1.460 31.630 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.547 -0.713 30.867 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.445 -1.811 32.929 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.777 -1.906 31.184 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -0.818 -3.380 32.179 1.00 0.00 H new ATOM 233 N LYS A 14 -0.163 -2.816 28.724 1.00 0.00 N ATOM 234 CA LYS A 14 -0.592 -2.251 27.441 1.00 0.00 C ATOM 235 C LYS A 14 -1.974 -1.585 27.530 1.00 0.00 C ATOM 236 O LYS A 14 -2.914 -2.174 28.064 1.00 0.00 O ATOM 237 CB LYS A 14 -0.569 -3.387 26.402 1.00 0.00 C ATOM 238 CG LYS A 14 -0.610 -2.857 24.964 1.00 0.00 C ATOM 239 CD LYS A 14 -0.428 -3.977 23.932 1.00 0.00 C ATOM 240 CE LYS A 14 -1.691 -4.837 23.779 1.00 0.00 C ATOM 241 NZ LYS A 14 -1.565 -5.784 22.638 1.00 0.00 N ATOM 0 H LYS A 14 -0.920 -3.268 29.237 1.00 0.00 H new ATOM 0 HA LYS A 14 0.091 -1.455 27.143 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.331 -3.986 26.541 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.420 -4.047 26.569 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.562 -2.355 24.790 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.173 -2.111 24.831 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.169 -3.541 22.967 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.407 -4.611 24.230 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.868 -5.394 24.699 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.556 -4.192 23.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.433 -6.351 22.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.420 -5.250 21.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.753 -6.414 22.798 1.00 0.00 H new ATOM 255 N CYS A 15 -2.112 -0.372 26.995 1.00 0.00 N ATOM 256 CA CYS A 15 -3.337 0.436 27.056 1.00 0.00 C ATOM 257 C CYS A 15 -4.510 -0.176 26.286 1.00 0.00 C ATOM 258 O CYS A 15 -4.330 -0.725 25.195 1.00 0.00 O ATOM 259 CB CYS A 15 -3.009 1.820 26.515 1.00 0.00 C ATOM 260 SG CYS A 15 -4.382 2.995 26.392 1.00 0.00 S ATOM 0 H CYS A 15 -1.355 0.092 26.492 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.664 0.483 28.095 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.241 2.260 27.151 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.573 1.702 25.523 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.922 4.209 26.465 1.00 0.00 H new ATOM 265 N PHE A 16 -5.720 -0.066 26.841 1.00 0.00 N ATOM 266 CA PHE A 16 -6.955 -0.509 26.195 1.00 0.00 C ATOM 267 C PHE A 16 -7.514 0.534 25.206 1.00 0.00 C ATOM 268 O PHE A 16 -8.216 0.155 24.269 1.00 0.00 O ATOM 269 CB PHE A 16 -8.006 -0.834 27.271 1.00 0.00 C ATOM 270 CG PHE A 16 -7.699 -1.914 28.303 1.00 0.00 C ATOM 271 CD1 PHE A 16 -6.660 -2.857 28.147 1.00 0.00 C ATOM 272 CD2 PHE A 16 -8.525 -1.989 29.440 1.00 0.00 C ATOM 273 CE1 PHE A 16 -6.452 -3.844 29.129 1.00 0.00 C ATOM 274 CE2 PHE A 16 -8.334 -2.989 30.408 1.00 0.00 C ATOM 275 CZ PHE A 16 -7.291 -3.916 30.255 1.00 0.00 C ATOM 0 H PHE A 16 -5.870 0.339 27.765 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.721 -1.401 25.614 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -8.218 0.088 27.813 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -8.924 -1.121 26.758 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -6.025 -2.821 27.274 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -9.318 -1.267 29.570 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -5.643 -4.550 29.017 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -8.987 -3.044 31.266 1.00 0.00 H new ATOM 0 HZ PHE A 16 -7.134 -4.682 31.000 1.00 0.00 H new ATOM 285 N ASN A 17 -7.216 1.831 25.385 1.00 0.00 N ATOM 286 CA ASN A 17 -7.734 2.900 24.522 1.00 0.00 C ATOM 287 C ASN A 17 -6.935 3.026 23.212 1.00 0.00 C ATOM 288 O ASN A 17 -7.522 2.931 22.133 1.00 0.00 O ATOM 289 CB ASN A 17 -7.773 4.242 25.280 1.00 0.00 C ATOM 290 CG ASN A 17 -8.363 5.375 24.432 1.00 0.00 C ATOM 291 OD1 ASN A 17 -9.180 5.167 23.541 1.00 0.00 O ATOM 292 ND2 ASN A 17 -7.958 6.608 24.664 1.00 0.00 N ATOM 0 H ASN A 17 -6.609 2.166 26.133 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.754 2.630 24.247 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.364 4.126 26.188 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.763 4.511 25.589 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.324 7.379 24.105 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.279 6.791 25.403 1.00 0.00 H new ATOM 299 N CYS A 18 -5.614 3.249 23.285 1.00 0.00 N ATOM 300 CA CYS A 18 -4.766 3.468 22.093 1.00 0.00 C ATOM 301 C CYS A 18 -3.987 2.224 21.633 1.00 0.00 C ATOM 302 O CYS A 18 -3.501 2.187 20.498 1.00 0.00 O ATOM 303 CB CYS A 18 -3.833 4.670 22.295 1.00 0.00 C ATOM 304 SG CYS A 18 -2.363 4.428 23.332 1.00 0.00 S ATOM 0 H CYS A 18 -5.101 3.283 24.166 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.456 3.690 21.279 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.500 5.005 21.313 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.419 5.481 22.727 1.00 0.00 H new ATOM 0 HG CYS A 18 -2.717 3.917 24.474 1.00 0.00 H new ATOM 309 N GLY A 19 -3.904 1.184 22.474 1.00 0.00 N ATOM 310 CA GLY A 19 -3.281 -0.109 22.151 1.00 0.00 C ATOM 311 C GLY A 19 -1.768 -0.170 22.385 1.00 0.00 C ATOM 312 O GLY A 19 -1.168 -1.214 22.136 1.00 0.00 O ATOM 0 H GLY A 19 -4.278 1.219 23.422 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.758 -0.886 22.749 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.482 -0.342 21.105 1.00 0.00 H new ATOM 316 N LYS A 20 -1.136 0.918 22.839 1.00 0.00 N ATOM 317 CA LYS A 20 0.323 1.018 22.997 1.00 0.00 C ATOM 318 C LYS A 20 0.821 0.597 24.395 1.00 0.00 C ATOM 319 O LYS A 20 0.104 0.681 25.397 1.00 0.00 O ATOM 320 CB LYS A 20 0.775 2.451 22.655 1.00 0.00 C ATOM 321 CG LYS A 20 0.506 2.831 21.193 1.00 0.00 C ATOM 322 CD LYS A 20 0.925 4.282 20.919 1.00 0.00 C ATOM 323 CE LYS A 20 0.621 4.646 19.460 1.00 0.00 C ATOM 324 NZ LYS A 20 1.002 6.049 19.153 1.00 0.00 N ATOM 0 H LYS A 20 -1.630 1.768 23.112 1.00 0.00 H new ATOM 0 HA LYS A 20 0.775 0.309 22.303 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.259 3.155 23.308 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.841 2.549 22.860 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.053 2.159 20.532 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.553 2.706 20.969 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.393 4.956 21.590 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.989 4.407 21.120 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.159 3.969 18.796 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.442 4.506 19.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.782 6.259 18.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.470 6.696 19.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.021 6.176 19.316 1.00 0.00 H new ATOM 338 N GLU A 21 2.065 0.127 24.452 1.00 0.00 N ATOM 339 CA GLU A 21 2.764 -0.358 25.637 1.00 0.00 C ATOM 340 C GLU A 21 3.123 0.712 26.680 1.00 0.00 C ATOM 341 O GLU A 21 3.077 1.922 26.441 1.00 0.00 O ATOM 342 CB GLU A 21 4.029 -1.080 25.174 1.00 0.00 C ATOM 343 CG GLU A 21 3.607 -2.322 24.390 1.00 0.00 C ATOM 344 CD GLU A 21 3.788 -2.168 22.871 1.00 0.00 C ATOM 345 OE1 GLU A 21 3.193 -1.231 22.288 1.00 0.00 O ATOM 346 OE2 GLU A 21 4.524 -2.977 22.259 1.00 0.00 O ATOM 0 H GLU A 21 2.648 0.072 23.617 1.00 0.00 H new ATOM 0 HA GLU A 21 2.071 -1.020 26.157 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.635 -0.423 24.550 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.642 -1.361 26.030 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.189 -3.177 24.734 1.00 0.00 H new ATOM 0 HG3 GLU A 21 2.561 -2.542 24.605 1.00 0.00 H new ATOM 353 N GLY A 22 3.517 0.210 27.852 1.00 0.00 N ATOM 354 CA GLY A 22 4.146 0.970 28.941 1.00 0.00 C ATOM 355 C GLY A 22 3.201 1.799 29.812 1.00 0.00 C ATOM 356 O GLY A 22 3.678 2.521 30.687 1.00 0.00 O ATOM 0 H GLY A 22 3.403 -0.778 28.080 1.00 0.00 H new ATOM 0 HA2 GLY A 22 4.681 0.271 29.584 1.00 0.00 H new ATOM 0 HA3 GLY A 22 4.890 1.639 28.508 1.00 0.00 H new ATOM 360 N HIS A 23 1.886 1.715 29.599 1.00 0.00 N ATOM 361 CA HIS A 23 0.885 2.504 30.317 1.00 0.00 C ATOM 362 C HIS A 23 -0.528 1.870 30.289 1.00 0.00 C ATOM 363 O HIS A 23 -0.766 0.834 29.661 1.00 0.00 O ATOM 364 CB HIS A 23 0.904 3.949 29.765 1.00 0.00 C ATOM 365 CG HIS A 23 0.279 4.106 28.408 1.00 0.00 C ATOM 366 ND1 HIS A 23 0.887 3.869 27.201 1.00 0.00 N ATOM 367 CD2 HIS A 23 -1.008 4.488 28.144 1.00 0.00 C ATOM 368 CE1 HIS A 23 -0.015 4.105 26.233 1.00 0.00 C ATOM 369 NE2 HIS A 23 -1.188 4.489 26.757 1.00 0.00 N ATOM 0 H HIS A 23 1.480 1.084 28.908 1.00 0.00 H new ATOM 0 HA HIS A 23 1.148 2.522 31.375 1.00 0.00 H new ATOM 0 HB2 HIS A 23 0.384 4.600 30.468 1.00 0.00 H new ATOM 0 HB3 HIS A 23 1.937 4.293 29.717 1.00 0.00 H new ATOM 0 HD1 HIS A 23 1.852 3.567 27.063 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.756 4.745 28.880 1.00 0.00 H new ATOM 0 HE1 HIS A 23 0.179 4.000 25.176 1.00 0.00 H new ATOM 377 N ILE A 24 -1.462 2.528 30.980 1.00 0.00 N ATOM 378 CA ILE A 24 -2.892 2.194 31.090 1.00 0.00 C ATOM 379 C ILE A 24 -3.740 3.417 30.725 1.00 0.00 C ATOM 380 O ILE A 24 -3.261 4.546 30.849 1.00 0.00 O ATOM 381 CB ILE A 24 -3.217 1.704 32.526 1.00 0.00 C ATOM 382 CG1 ILE A 24 -2.918 2.772 33.611 1.00 0.00 C ATOM 383 CG2 ILE A 24 -2.467 0.391 32.812 1.00 0.00 C ATOM 384 CD1 ILE A 24 -3.361 2.358 35.019 1.00 0.00 C ATOM 0 H ILE A 24 -1.228 3.365 31.515 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.128 1.389 30.394 1.00 0.00 H new ATOM 0 HB ILE A 24 -4.291 1.522 32.575 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -1.848 2.977 33.622 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.418 3.702 33.341 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -2.699 0.052 33.822 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -2.776 -0.369 32.094 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -1.394 0.558 32.723 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.120 3.153 35.725 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.437 2.181 35.025 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.842 1.445 35.310 1.00 0.00 H new ATOM 396 N ALA A 25 -5.006 3.238 30.342 1.00 0.00 N ATOM 397 CA ALA A 25 -5.870 4.336 29.892 1.00 0.00 C ATOM 398 C ALA A 25 -6.077 5.462 30.934 1.00 0.00 C ATOM 399 O ALA A 25 -6.306 6.616 30.565 1.00 0.00 O ATOM 400 CB ALA A 25 -7.209 3.732 29.450 1.00 0.00 C ATOM 0 H ALA A 25 -5.464 2.326 30.334 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.368 4.833 29.062 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.872 4.527 29.110 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.039 3.028 28.636 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.668 3.211 30.290 1.00 0.00 H new ATOM 406 N LYS A 26 -5.940 5.157 32.230 1.00 0.00 N ATOM 407 CA LYS A 26 -5.951 6.137 33.334 1.00 0.00 C ATOM 408 C LYS A 26 -4.754 7.110 33.287 1.00 0.00 C ATOM 409 O LYS A 26 -4.867 8.272 33.679 1.00 0.00 O ATOM 410 CB LYS A 26 -5.972 5.344 34.655 1.00 0.00 C ATOM 411 CG LYS A 26 -6.447 6.178 35.852 1.00 0.00 C ATOM 412 CD LYS A 26 -6.513 5.313 37.118 1.00 0.00 C ATOM 413 CE LYS A 26 -7.148 6.102 38.272 1.00 0.00 C ATOM 414 NZ LYS A 26 -7.180 5.311 39.530 1.00 0.00 N ATOM 0 H LYS A 26 -5.815 4.198 32.553 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.836 6.767 33.243 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.625 4.478 34.541 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.971 4.964 34.859 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.768 7.015 36.012 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.430 6.600 35.641 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.095 4.413 36.921 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.510 4.990 37.398 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.587 7.022 38.435 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.163 6.392 37.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.616 5.878 40.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.737 4.445 39.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.210 5.056 39.804 1.00 0.00 H new ATOM 428 N ASN A 27 -3.617 6.620 32.791 1.00 0.00 N ATOM 429 CA ASN A 27 -2.337 7.321 32.648 1.00 0.00 C ATOM 430 C ASN A 27 -2.130 7.871 31.212 1.00 0.00 C ATOM 431 O ASN A 27 -1.321 8.772 30.989 1.00 0.00 O ATOM 432 CB ASN A 27 -1.264 6.290 33.039 1.00 0.00 C ATOM 433 CG ASN A 27 0.136 6.841 33.285 1.00 0.00 C ATOM 434 OD1 ASN A 27 0.376 8.038 33.389 1.00 0.00 O ATOM 435 ND2 ASN A 27 1.104 5.951 33.422 1.00 0.00 N ATOM 0 H ASN A 27 -3.561 5.658 32.456 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.290 8.203 33.286 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -1.594 5.776 33.942 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.204 5.541 32.250 1.00 0.00 H new ATOM 0 HD21 ASN A 27 2.057 6.259 33.615 1.00 0.00 H new ATOM 0 HD22 ASN A 27 0.898 4.956 33.334 1.00 0.00 H new ATOM 442 N CYS A 28 -2.875 7.338 30.235 1.00 0.00 N ATOM 443 CA CYS A 28 -2.853 7.726 28.818 1.00 0.00 C ATOM 444 C CYS A 28 -3.177 9.209 28.556 1.00 0.00 C ATOM 445 O CYS A 28 -3.921 9.847 29.310 1.00 0.00 O ATOM 446 CB CYS A 28 -3.838 6.843 28.050 1.00 0.00 C ATOM 447 SG CYS A 28 -3.745 7.026 26.251 1.00 0.00 S ATOM 0 H CYS A 28 -3.542 6.588 30.420 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.829 7.583 28.474 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -3.653 5.800 28.309 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.851 7.078 28.377 1.00 0.00 H new ATOM 0 HG CYS A 28 -4.613 6.238 25.689 1.00 0.00 H new ATOM 452 N ARG A 29 -2.631 9.736 27.450 1.00 0.00 N ATOM 453 CA ARG A 29 -2.852 11.093 26.926 1.00 0.00 C ATOM 454 C ARG A 29 -3.555 11.132 25.551 1.00 0.00 C ATOM 455 O ARG A 29 -3.795 12.221 25.023 1.00 0.00 O ATOM 456 CB ARG A 29 -1.511 11.851 26.902 1.00 0.00 C ATOM 457 CG ARG A 29 -0.465 11.255 25.938 1.00 0.00 C ATOM 458 CD ARG A 29 0.833 12.073 25.918 1.00 0.00 C ATOM 459 NE ARG A 29 1.563 11.989 27.197 1.00 0.00 N ATOM 460 CZ ARG A 29 2.627 12.706 27.545 1.00 0.00 C ATOM 461 NH1 ARG A 29 3.161 13.601 26.739 1.00 0.00 N ATOM 462 NH2 ARG A 29 3.176 12.527 28.726 1.00 0.00 N ATOM 0 H ARG A 29 -1.990 9.199 26.866 1.00 0.00 H new ATOM 0 HA ARG A 29 -3.547 11.591 27.602 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.698 12.888 26.622 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.095 11.863 27.909 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.242 10.230 26.234 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.882 11.213 24.932 1.00 0.00 H new ATOM 0 HD2 ARG A 29 1.473 11.716 25.112 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.600 13.116 25.702 1.00 0.00 H new ATOM 0 HE ARG A 29 1.218 11.315 27.881 1.00 0.00 H new ATOM 0 HH11 ARG A 29 2.758 13.761 25.816 1.00 0.00 H new ATOM 0 HH12 ARG A 29 3.978 14.134 27.038 1.00 0.00 H new ATOM 0 HH21 ARG A 29 2.785 11.840 29.371 1.00 0.00 H new ATOM 0 HH22 ARG A 29 3.992 13.075 28.997 1.00 0.00 H new ATOM 476 N ALA A 30 -3.880 9.981 24.947 1.00 0.00 N ATOM 477 CA ALA A 30 -4.612 9.901 23.676 1.00 0.00 C ATOM 478 C ALA A 30 -6.095 10.315 23.846 1.00 0.00 C ATOM 479 O ALA A 30 -6.625 10.215 24.962 1.00 0.00 O ATOM 480 CB ALA A 30 -4.479 8.469 23.132 1.00 0.00 C ATOM 0 H ALA A 30 -3.639 9.068 25.332 1.00 0.00 H new ATOM 0 HA ALA A 30 -4.183 10.603 22.961 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -5.016 8.387 22.187 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -3.426 8.237 22.972 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -4.900 7.766 23.851 1.00 0.00 H new ATOM 486 N PRO A 31 -6.787 10.753 22.771 1.00 0.00 N ATOM 487 CA PRO A 31 -8.206 11.093 22.826 1.00 0.00 C ATOM 488 C PRO A 31 -9.051 9.858 23.158 1.00 0.00 C ATOM 489 O PRO A 31 -8.780 8.752 22.687 1.00 0.00 O ATOM 490 CB PRO A 31 -8.553 11.694 21.461 1.00 0.00 C ATOM 491 CG PRO A 31 -7.510 11.086 20.526 1.00 0.00 C ATOM 492 CD PRO A 31 -6.277 10.969 21.421 1.00 0.00 C ATOM 0 HA PRO A 31 -8.421 11.811 23.618 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -9.566 11.434 21.154 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -8.493 12.782 21.475 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -7.826 10.115 20.145 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -7.323 11.722 19.661 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -5.642 10.141 21.106 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -5.670 11.873 21.372 1.00 0.00 H new ATOM 500 N ARG A 32 -10.074 10.059 23.994 1.00 0.00 N ATOM 501 CA ARG A 32 -10.952 9.002 24.506 1.00 0.00 C ATOM 502 C ARG A 32 -12.239 8.890 23.678 1.00 0.00 C ATOM 503 O ARG A 32 -12.832 9.886 23.254 1.00 0.00 O ATOM 504 CB ARG A 32 -11.226 9.227 25.998 1.00 0.00 C ATOM 505 CG ARG A 32 -9.943 9.158 26.847 1.00 0.00 C ATOM 506 CD ARG A 32 -10.255 9.308 28.342 1.00 0.00 C ATOM 507 NE ARG A 32 -9.076 9.002 29.173 1.00 0.00 N ATOM 508 CZ ARG A 32 -8.874 9.416 30.418 1.00 0.00 C ATOM 509 NH1 ARG A 32 -9.773 10.120 31.074 1.00 0.00 N ATOM 510 NH2 ARG A 32 -7.750 9.112 31.031 1.00 0.00 N ATOM 0 H ARG A 32 -10.321 10.985 24.343 1.00 0.00 H new ATOM 0 HA ARG A 32 -10.446 8.042 24.404 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.698 10.200 26.135 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.933 8.477 26.352 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.439 8.207 26.672 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.256 9.945 26.536 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.590 10.325 28.545 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.075 8.642 28.612 1.00 0.00 H new ATOM 0 HE ARG A 32 -8.351 8.420 28.754 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -10.657 10.363 30.626 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.586 10.422 32.030 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.039 8.561 30.550 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -7.589 9.427 31.988 1.00 0.00 H new ATOM 524 N LYS A 33 -12.642 7.644 23.426 1.00 0.00 N ATOM 525 CA LYS A 33 -13.712 7.250 22.493 1.00 0.00 C ATOM 526 C LYS A 33 -15.139 7.592 22.979 1.00 0.00 C ATOM 527 O LYS A 33 -15.355 7.995 24.122 1.00 0.00 O ATOM 528 CB LYS A 33 -13.544 5.741 22.200 1.00 0.00 C ATOM 529 CG LYS A 33 -12.243 5.460 21.430 1.00 0.00 C ATOM 530 CD LYS A 33 -12.032 3.964 21.157 1.00 0.00 C ATOM 531 CE LYS A 33 -10.899 3.723 20.146 1.00 0.00 C ATOM 532 NZ LYS A 33 -9.580 4.221 20.622 1.00 0.00 N ATOM 0 H LYS A 33 -12.215 6.840 23.886 1.00 0.00 H new ATOM 0 HA LYS A 33 -13.606 7.836 21.580 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -13.541 5.185 23.138 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -14.396 5.384 21.621 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.261 6.000 20.483 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -11.397 5.845 22.000 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -11.800 3.453 22.091 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -12.957 3.530 20.777 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -10.825 2.655 19.939 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.148 4.214 19.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -9.213 4.927 19.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -9.692 4.658 21.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.912 3.426 20.688 1.00 0.00 H new ATOM 546 N LYS A 34 -16.141 7.362 22.122 1.00 0.00 N ATOM 547 CA LYS A 34 -17.579 7.491 22.438 1.00 0.00 C ATOM 548 C LYS A 34 -18.189 6.200 23.044 1.00 0.00 C ATOM 549 O LYS A 34 -19.395 5.955 22.945 1.00 0.00 O ATOM 550 CB LYS A 34 -18.326 7.969 21.173 1.00 0.00 C ATOM 551 CG LYS A 34 -17.855 9.350 20.688 1.00 0.00 C ATOM 552 CD LYS A 34 -18.676 9.816 19.478 1.00 0.00 C ATOM 553 CE LYS A 34 -18.187 11.193 19.009 1.00 0.00 C ATOM 554 NZ LYS A 34 -18.960 11.682 17.838 1.00 0.00 N ATOM 0 H LYS A 34 -15.974 7.072 21.158 1.00 0.00 H new ATOM 0 HA LYS A 34 -17.697 8.238 23.223 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -18.182 7.241 20.375 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -19.395 8.007 21.381 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -17.948 10.075 21.497 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -16.799 9.305 20.420 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -18.585 9.093 18.667 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -19.732 9.867 19.743 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -18.275 11.908 19.827 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -17.130 11.134 18.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -18.601 12.615 17.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -18.856 11.012 17.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -19.965 11.762 18.094 1.00 0.00 H new ATOM 568 N GLY A 35 -17.350 5.347 23.640 1.00 0.00 N ATOM 569 CA GLY A 35 -17.716 4.028 24.164 1.00 0.00 C ATOM 570 C GLY A 35 -16.604 3.324 24.938 1.00 0.00 C ATOM 571 O GLY A 35 -15.512 3.861 25.130 1.00 0.00 O ATOM 0 H GLY A 35 -16.363 5.564 23.775 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -18.582 4.138 24.816 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -18.021 3.393 23.333 1.00 0.00 H new ATOM 575 N CYS A 36 -16.912 2.109 25.380 1.00 0.00 N ATOM 576 CA CYS A 36 -16.069 1.222 26.184 1.00 0.00 C ATOM 577 C CYS A 36 -14.770 0.812 25.483 1.00 0.00 C ATOM 578 O CYS A 36 -14.774 0.514 24.286 1.00 0.00 O ATOM 579 CB CYS A 36 -16.912 -0.008 26.498 1.00 0.00 C ATOM 580 SG CYS A 36 -16.137 -1.337 27.447 1.00 0.00 S ATOM 0 H CYS A 36 -17.817 1.687 25.174 1.00 0.00 H new ATOM 0 HA CYS A 36 -15.753 1.749 27.084 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -17.796 0.322 27.043 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -17.258 -0.428 25.553 1.00 0.00 H new ATOM 0 HG CYS A 36 -17.053 -2.015 28.073 1.00 0.00 H new ATOM 585 N TRP A 37 -13.658 0.741 26.219 1.00 0.00 N ATOM 586 CA TRP A 37 -12.392 0.186 25.715 1.00 0.00 C ATOM 587 C TRP A 37 -12.283 -1.340 25.897 1.00 0.00 C ATOM 588 O TRP A 37 -11.506 -1.992 25.198 1.00 0.00 O ATOM 589 CB TRP A 37 -11.218 0.871 26.424 1.00 0.00 C ATOM 590 CG TRP A 37 -11.197 2.366 26.413 1.00 0.00 C ATOM 591 CD1 TRP A 37 -11.380 3.162 25.333 1.00 0.00 C ATOM 592 CD2 TRP A 37 -10.987 3.267 27.541 1.00 0.00 C ATOM 593 NE1 TRP A 37 -11.298 4.486 25.716 1.00 0.00 N ATOM 594 CE2 TRP A 37 -11.065 4.606 27.067 1.00 0.00 C ATOM 595 CE3 TRP A 37 -10.758 3.087 28.921 1.00 0.00 C ATOM 596 CZ2 TRP A 37 -10.938 5.707 27.920 1.00 0.00 C ATOM 597 CZ3 TRP A 37 -10.648 4.187 29.791 1.00 0.00 C ATOM 598 CH2 TRP A 37 -10.745 5.499 29.293 1.00 0.00 C ATOM 0 H TRP A 37 -13.607 1.067 27.184 1.00 0.00 H new ATOM 0 HA TRP A 37 -12.364 0.379 24.643 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -11.210 0.540 27.462 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -10.294 0.516 25.969 1.00 0.00 H new ATOM 0 HD1 TRP A 37 -11.562 2.815 24.327 1.00 0.00 H new ATOM 0 HE1 TRP A 37 -11.398 5.276 25.078 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -10.665 2.086 29.317 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 -10.988 6.710 27.524 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -10.488 4.023 30.847 1.00 0.00 H new ATOM 0 HH2 TRP A 37 -10.671 6.342 29.965 1.00 0.00 H new ATOM 609 N LYS A 38 -13.044 -1.921 26.832 1.00 0.00 N ATOM 610 CA LYS A 38 -12.982 -3.342 27.200 1.00 0.00 C ATOM 611 C LYS A 38 -13.776 -4.239 26.230 1.00 0.00 C ATOM 612 O LYS A 38 -13.289 -5.318 25.885 1.00 0.00 O ATOM 613 CB LYS A 38 -13.418 -3.453 28.673 1.00 0.00 C ATOM 614 CG LYS A 38 -13.402 -4.865 29.271 1.00 0.00 C ATOM 615 CD LYS A 38 -13.914 -4.803 30.719 1.00 0.00 C ATOM 616 CE LYS A 38 -13.883 -6.188 31.368 1.00 0.00 C ATOM 617 NZ LYS A 38 -14.490 -6.171 32.724 1.00 0.00 N ATOM 0 H LYS A 38 -13.739 -1.402 27.369 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.964 -3.721 27.107 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.767 -2.818 29.273 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -14.427 -3.052 28.764 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.029 -5.532 28.679 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -12.391 -5.272 29.246 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -13.300 -4.112 31.297 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -14.932 -4.413 30.733 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -14.419 -6.898 30.738 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.852 -6.536 31.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.482 -7.133 33.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.943 -5.538 33.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -15.471 -5.830 32.661 1.00 0.00 H new ATOM 631 N CYS A 39 -14.929 -3.783 25.717 1.00 0.00 N ATOM 632 CA CYS A 39 -15.682 -4.471 24.639 1.00 0.00 C ATOM 633 C CYS A 39 -15.812 -3.707 23.314 1.00 0.00 C ATOM 634 O CYS A 39 -16.031 -4.341 22.281 1.00 0.00 O ATOM 635 CB CYS A 39 -17.076 -4.900 25.111 1.00 0.00 C ATOM 636 SG CYS A 39 -18.325 -3.587 25.205 1.00 0.00 S ATOM 0 H CYS A 39 -15.374 -2.922 26.035 1.00 0.00 H new ATOM 0 HA CYS A 39 -15.061 -5.340 24.421 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -17.443 -5.675 24.438 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -16.980 -5.354 26.097 1.00 0.00 H new ATOM 0 HG CYS A 39 -17.876 -2.612 25.938 1.00 0.00 H new ATOM 641 N GLY A 40 -15.647 -2.378 23.306 1.00 0.00 N ATOM 642 CA GLY A 40 -15.754 -1.533 22.103 1.00 0.00 C ATOM 643 C GLY A 40 -17.136 -0.910 21.874 1.00 0.00 C ATOM 644 O GLY A 40 -17.264 -0.032 21.021 1.00 0.00 O ATOM 0 H GLY A 40 -15.431 -1.847 24.150 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -15.017 -0.733 22.172 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.493 -2.132 21.231 1.00 0.00 H new ATOM 648 N LYS A 41 -18.175 -1.343 22.598 1.00 0.00 N ATOM 649 CA LYS A 41 -19.561 -0.879 22.412 1.00 0.00 C ATOM 650 C LYS A 41 -19.838 0.455 23.145 1.00 0.00 C ATOM 651 O LYS A 41 -19.143 0.826 24.094 1.00 0.00 O ATOM 652 CB LYS A 41 -20.547 -1.989 22.832 1.00 0.00 C ATOM 653 CG LYS A 41 -20.327 -3.332 22.105 1.00 0.00 C ATOM 654 CD LYS A 41 -21.162 -4.466 22.722 1.00 0.00 C ATOM 655 CE LYS A 41 -22.671 -4.347 22.457 1.00 0.00 C ATOM 656 NZ LYS A 41 -23.023 -4.764 21.075 1.00 0.00 N ATOM 0 H LYS A 41 -18.078 -2.035 23.341 1.00 0.00 H new ATOM 0 HA LYS A 41 -19.710 -0.670 21.353 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -20.460 -2.151 23.906 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -21.565 -1.648 22.643 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -20.588 -3.221 21.053 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -19.270 -3.597 22.145 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -20.809 -5.419 22.328 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -20.993 -4.483 23.799 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -23.215 -4.963 23.172 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -22.988 -3.317 22.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -24.049 -4.670 20.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -22.523 -4.160 20.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -22.743 -5.755 20.930 1.00 0.00 H new ATOM 670 N GLU A 42 -20.851 1.195 22.699 1.00 0.00 N ATOM 671 CA GLU A 42 -21.200 2.535 23.186 1.00 0.00 C ATOM 672 C GLU A 42 -22.077 2.530 24.459 1.00 0.00 C ATOM 673 O GLU A 42 -22.554 1.486 24.915 1.00 0.00 O ATOM 674 CB GLU A 42 -21.848 3.354 22.048 1.00 0.00 C ATOM 675 CG GLU A 42 -23.178 2.809 21.494 1.00 0.00 C ATOM 676 CD GLU A 42 -22.976 1.794 20.355 1.00 0.00 C ATOM 677 OE1 GLU A 42 -22.633 0.623 20.640 1.00 0.00 O ATOM 678 OE2 GLU A 42 -23.155 2.165 19.171 1.00 0.00 O ATOM 0 H GLU A 42 -21.476 0.869 21.962 1.00 0.00 H new ATOM 0 HA GLU A 42 -20.270 3.014 23.490 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -22.017 4.369 22.408 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -21.136 3.422 21.226 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -23.737 2.336 22.302 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -23.783 3.640 21.132 1.00 0.00 H new ATOM 685 N GLY A 43 -22.295 3.718 25.038 1.00 0.00 N ATOM 686 CA GLY A 43 -23.288 3.966 26.096 1.00 0.00 C ATOM 687 C GLY A 43 -22.869 3.648 27.535 1.00 0.00 C ATOM 688 O GLY A 43 -23.706 3.757 28.431 1.00 0.00 O ATOM 0 H GLY A 43 -21.774 4.555 24.778 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -23.574 5.017 26.051 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -24.180 3.383 25.867 1.00 0.00 H new ATOM 692 N HIS A 44 -21.614 3.268 27.787 1.00 0.00 N ATOM 693 CA HIS A 44 -21.121 2.874 29.111 1.00 0.00 C ATOM 694 C HIS A 44 -19.585 3.022 29.260 1.00 0.00 C ATOM 695 O HIS A 44 -18.854 3.130 28.270 1.00 0.00 O ATOM 696 CB HIS A 44 -21.604 1.436 29.406 1.00 0.00 C ATOM 697 CG HIS A 44 -20.990 0.373 28.536 1.00 0.00 C ATOM 698 ND1 HIS A 44 -21.295 0.116 27.222 1.00 0.00 N ATOM 699 CD2 HIS A 44 -19.992 -0.492 28.893 1.00 0.00 C ATOM 700 CE1 HIS A 44 -20.485 -0.867 26.796 1.00 0.00 C ATOM 701 NE2 HIS A 44 -19.673 -1.282 27.779 1.00 0.00 N ATOM 0 H HIS A 44 -20.897 3.224 27.063 1.00 0.00 H new ATOM 0 HA HIS A 44 -21.534 3.557 29.853 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -21.388 1.202 30.448 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -22.687 1.400 29.289 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -22.010 0.588 26.668 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -19.529 -0.556 29.867 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -20.487 -1.270 25.794 1.00 0.00 H new ATOM 709 N GLN A 45 -19.103 3.010 30.508 1.00 0.00 N ATOM 710 CA GLN A 45 -17.682 2.916 30.862 1.00 0.00 C ATOM 711 C GLN A 45 -17.355 1.481 31.293 1.00 0.00 C ATOM 712 O GLN A 45 -18.194 0.788 31.873 1.00 0.00 O ATOM 713 CB GLN A 45 -17.344 3.888 32.008 1.00 0.00 C ATOM 714 CG GLN A 45 -17.389 5.363 31.573 1.00 0.00 C ATOM 715 CD GLN A 45 -16.923 6.336 32.664 1.00 0.00 C ATOM 716 OE1 GLN A 45 -16.765 6.004 33.834 1.00 0.00 O ATOM 717 NE2 GLN A 45 -16.686 7.587 32.327 1.00 0.00 N ATOM 0 H GLN A 45 -19.710 3.067 31.325 1.00 0.00 H new ATOM 0 HA GLN A 45 -17.086 3.184 29.990 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -18.046 3.734 32.827 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -16.350 3.658 32.392 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -16.763 5.493 30.690 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -18.408 5.617 31.282 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -16.810 7.887 31.360 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -16.378 8.256 33.033 1.00 0.00 H new ATOM 726 N MET A 46 -16.122 1.031 31.045 1.00 0.00 N ATOM 727 CA MET A 46 -15.737 -0.376 31.196 1.00 0.00 C ATOM 728 C MET A 46 -15.798 -0.955 32.623 1.00 0.00 C ATOM 729 O MET A 46 -15.845 -2.175 32.775 1.00 0.00 O ATOM 730 CB MET A 46 -14.363 -0.593 30.558 1.00 0.00 C ATOM 731 CG MET A 46 -13.237 0.232 31.175 1.00 0.00 C ATOM 732 SD MET A 46 -11.622 -0.288 30.567 1.00 0.00 S ATOM 733 CE MET A 46 -10.568 0.641 31.702 1.00 0.00 C ATOM 0 H MET A 46 -15.360 1.633 30.733 1.00 0.00 H new ATOM 0 HA MET A 46 -16.505 -0.946 30.673 1.00 0.00 H new ATOM 0 HB2 MET A 46 -14.105 -1.649 30.634 1.00 0.00 H new ATOM 0 HB3 MET A 46 -14.429 -0.356 29.496 1.00 0.00 H new ATOM 0 HG2 MET A 46 -13.390 1.287 30.946 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.266 0.134 32.260 1.00 0.00 H new ATOM 0 HE1 MET A 46 -9.521 0.441 31.473 1.00 0.00 H new ATOM 0 HE2 MET A 46 -10.766 1.707 31.592 1.00 0.00 H new ATOM 0 HE3 MET A 46 -10.780 0.337 32.727 1.00 0.00 H new ATOM 743 N LYS A 47 -15.859 -0.131 33.676 1.00 0.00 N ATOM 744 CA LYS A 47 -16.138 -0.603 35.048 1.00 0.00 C ATOM 745 C LYS A 47 -17.571 -1.139 35.248 1.00 0.00 C ATOM 746 O LYS A 47 -17.804 -1.935 36.160 1.00 0.00 O ATOM 747 CB LYS A 47 -15.804 0.475 36.097 1.00 0.00 C ATOM 748 CG LYS A 47 -16.230 1.905 35.742 1.00 0.00 C ATOM 749 CD LYS A 47 -16.042 2.858 36.928 1.00 0.00 C ATOM 750 CE LYS A 47 -16.423 4.286 36.520 1.00 0.00 C ATOM 751 NZ LYS A 47 -16.096 5.275 37.580 1.00 0.00 N ATOM 0 H LYS A 47 -15.718 0.877 33.608 1.00 0.00 H new ATOM 0 HA LYS A 47 -15.475 -1.455 35.198 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -16.278 0.198 37.039 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -14.727 0.468 36.268 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -15.646 2.260 34.893 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -17.275 1.908 35.433 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -16.659 2.534 37.766 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -15.006 2.832 37.265 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -15.899 4.552 35.602 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -17.490 4.328 36.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -16.370 6.227 37.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -16.615 5.037 38.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -15.074 5.254 37.771 1.00 0.00 H new ATOM 765 N ASP A 48 -18.524 -0.752 34.394 1.00 0.00 N ATOM 766 CA ASP A 48 -19.888 -1.305 34.365 1.00 0.00 C ATOM 767 C ASP A 48 -19.982 -2.591 33.512 1.00 0.00 C ATOM 768 O ASP A 48 -21.014 -3.263 33.501 1.00 0.00 O ATOM 769 CB ASP A 48 -20.835 -0.214 33.838 1.00 0.00 C ATOM 770 CG ASP A 48 -22.321 -0.569 34.013 1.00 0.00 C ATOM 771 OD1 ASP A 48 -22.762 -0.759 35.173 1.00 0.00 O ATOM 772 OD2 ASP A 48 -23.056 -0.610 32.996 1.00 0.00 O ATOM 0 H ASP A 48 -18.369 -0.032 33.689 1.00 0.00 H new ATOM 0 HA ASP A 48 -20.176 -1.597 35.375 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -20.627 0.721 34.358 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -20.630 -0.043 32.781 1.00 0.00 H new ATOM 777 N CYS A 49 -18.909 -2.939 32.791 1.00 0.00 N ATOM 778 CA CYS A 49 -18.882 -3.988 31.769 1.00 0.00 C ATOM 779 C CYS A 49 -18.263 -5.310 32.246 1.00 0.00 C ATOM 780 O CYS A 49 -17.252 -5.324 32.962 1.00 0.00 O ATOM 781 CB CYS A 49 -18.120 -3.446 30.564 1.00 0.00 C ATOM 782 SG CYS A 49 -18.260 -4.478 29.096 1.00 0.00 S ATOM 0 H CYS A 49 -18.005 -2.481 32.909 1.00 0.00 H new ATOM 0 HA CYS A 49 -19.913 -4.234 31.514 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -18.489 -2.447 30.332 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -17.067 -3.344 30.827 1.00 0.00 H new ATOM 0 HG CYS A 49 -17.585 -3.942 28.123 1.00 0.00 H new