USER MOD reduce.3.24.130724 H: found=0, std=0, add=415, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 406 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 18 HIS : no HD1:sc= -0.151 K(o=2.5,f=-9.8!) USER MOD Set 1.2: A 57 CYS SG : rot -141:sc= 0.812 USER MOD Set 1.3: A 60 CYS SG : rot 25:sc= 1.85 USER MOD Set 2.1: A 53 CYS SG : rot 124:sc= 0.264 USER MOD Set 2.2: A 64 LYS NZ :NH3+ 168:sc= -0.0983 (180deg=-0.554) USER MOD Set 3.1: A 20 CYS SG : rot -168:sc= 0.655 USER MOD Set 3.2: A 23 CYS SG : rot -152:sc= 1.16 USER MOD Set 3.3: A 26 ASN : amide:sc= -1.54! K(o=1.8!,f=0.66) USER MOD Set 3.4: A 33 THR OG1 : rot -124:sc= 1.52 USER MOD Set 3.5: A 58 GLN : amide:sc=-0.00709 K(o=1.8,f=0.82) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -1.6 K(o=-1.6,f=-2.2) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc=-0.00561 K(o=-0.0056,f=-1.2) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.207 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 34:sc= 0.0916 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 47 CYS SG : rot 180:sc= -0.118 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 SER OG : rot 180:sc=0.000959 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot 47:sc= 0.729 USER MOD Single : A 63 GLN : amide:sc= 0 K(o=0,f=-1!) USER MOD Single : A 69 HIS : no HD1:sc= -0.157 K(o=-0.16,f=-0.84) USER MOD Single : A 70 HIS : no HD1:sc= 0 X(o=0,f=-0.01) USER MOD ----------------------------------------------------------------- ATOM 221 N GLY A 16 61.619 -3.228 20.565 1.00 0.00 N ATOM 222 CA GLY A 16 63.072 -3.088 20.578 1.00 0.00 C ATOM 223 C GLY A 16 63.484 -1.685 20.181 1.00 0.00 C ATOM 224 O GLY A 16 62.720 -0.970 19.530 1.00 0.00 O ATOM 0 HA2 GLY A 16 63.454 -3.316 21.573 1.00 0.00 H new ATOM 0 HA3 GLY A 16 63.517 -3.810 19.893 1.00 0.00 H new ATOM 228 N LYS A 17 64.695 -1.295 20.563 1.00 0.00 N ATOM 229 CA LYS A 17 65.185 0.019 20.223 1.00 0.00 C ATOM 230 C LYS A 17 65.336 0.082 18.715 1.00 0.00 C ATOM 231 O LYS A 17 64.865 1.018 18.093 1.00 0.00 O ATOM 232 CB LYS A 17 66.538 0.284 20.915 1.00 0.00 C ATOM 233 CG LYS A 17 66.513 -0.017 22.442 1.00 0.00 C ATOM 234 CD LYS A 17 65.414 0.770 23.194 1.00 0.00 C ATOM 235 CE LYS A 17 65.709 0.781 24.698 1.00 0.00 C ATOM 236 NZ LYS A 17 64.471 1.158 25.438 1.00 0.00 N ATOM 0 H LYS A 17 65.343 -1.869 21.102 1.00 0.00 H new ATOM 0 HA LYS A 17 64.486 0.784 20.563 1.00 0.00 H new ATOM 0 HB2 LYS A 17 67.307 -0.328 20.443 1.00 0.00 H new ATOM 0 HB3 LYS A 17 66.820 1.325 20.761 1.00 0.00 H new ATOM 0 HG2 LYS A 17 66.356 -1.085 22.594 1.00 0.00 H new ATOM 0 HG3 LYS A 17 67.485 0.227 22.871 1.00 0.00 H new ATOM 0 HD2 LYS A 17 65.366 1.792 22.818 1.00 0.00 H new ATOM 0 HD3 LYS A 17 64.440 0.316 23.010 1.00 0.00 H new ATOM 0 HE2 LYS A 17 66.055 -0.201 25.020 1.00 0.00 H new ATOM 0 HE3 LYS A 17 66.508 1.488 24.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 64.666 1.167 26.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 64.161 2.104 25.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 63.721 0.467 25.235 1.00 0.00 H new ATOM 250 N HIS A 18 66.017 -0.921 18.143 1.00 0.00 N ATOM 251 CA HIS A 18 66.263 -0.984 16.684 1.00 0.00 C ATOM 252 C HIS A 18 65.022 -0.690 15.832 1.00 0.00 C ATOM 253 O HIS A 18 65.170 -0.258 14.688 1.00 0.00 O ATOM 254 CB HIS A 18 66.770 -2.385 16.276 1.00 0.00 C ATOM 255 CG HIS A 18 67.959 -2.326 15.328 1.00 0.00 C ATOM 256 ND1 HIS A 18 68.960 -3.273 15.382 1.00 0.00 N ATOM 257 CD2 HIS A 18 68.324 -1.444 14.351 1.00 0.00 C ATOM 258 CE1 HIS A 18 69.878 -2.933 14.462 1.00 0.00 C ATOM 259 NE2 HIS A 18 69.537 -1.811 13.794 1.00 0.00 N ATOM 0 H HIS A 18 66.411 -1.704 18.665 1.00 0.00 H new ATOM 0 HA HIS A 18 67.007 -0.210 16.494 1.00 0.00 H new ATOM 0 HB2 HIS A 18 67.051 -2.940 17.171 1.00 0.00 H new ATOM 0 HB3 HIS A 18 65.959 -2.936 15.801 1.00 0.00 H new ATOM 0 HD2 HIS A 18 67.747 -0.581 14.054 1.00 0.00 H new ATOM 0 HE1 HIS A 18 70.783 -3.492 14.278 1.00 0.00 H new ATOM 0 HE2 HIS A 18 70.054 -1.342 13.050 1.00 0.00 H new ATOM 266 N ILE A 19 63.831 -0.916 16.406 1.00 0.00 N ATOM 267 CA ILE A 19 62.555 -0.677 15.714 1.00 0.00 C ATOM 268 C ILE A 19 61.890 0.570 16.281 1.00 0.00 C ATOM 269 O ILE A 19 61.448 0.572 17.431 1.00 0.00 O ATOM 270 CB ILE A 19 61.601 -1.892 15.893 1.00 0.00 C ATOM 271 CG1 ILE A 19 62.149 -3.125 15.127 1.00 0.00 C ATOM 272 CG2 ILE A 19 60.170 -1.567 15.360 1.00 0.00 C ATOM 273 CD1 ILE A 19 61.679 -4.438 15.784 1.00 0.00 C ATOM 0 H ILE A 19 63.725 -1.268 17.358 1.00 0.00 H new ATOM 0 HA ILE A 19 62.758 -0.539 14.652 1.00 0.00 H new ATOM 0 HB ILE A 19 61.545 -2.111 16.959 1.00 0.00 H new ATOM 0 HG12 ILE A 19 61.813 -3.092 14.091 1.00 0.00 H new ATOM 0 HG13 ILE A 19 63.238 -3.092 15.110 1.00 0.00 H new ATOM 0 HG21 ILE A 19 59.525 -2.434 15.498 1.00 0.00 H new ATOM 0 HG22 ILE A 19 59.761 -0.719 15.910 1.00 0.00 H new ATOM 0 HG23 ILE A 19 60.224 -1.320 14.300 1.00 0.00 H new ATOM 0 HD11 ILE A 19 62.077 -5.286 15.227 1.00 0.00 H new ATOM 0 HD12 ILE A 19 62.037 -4.479 16.813 1.00 0.00 H new ATOM 0 HD13 ILE A 19 60.590 -4.479 15.777 1.00 0.00 H new ATOM 285 N CYS A 20 61.781 1.606 15.457 1.00 0.00 N ATOM 286 CA CYS A 20 61.120 2.835 15.877 1.00 0.00 C ATOM 287 C CYS A 20 59.612 2.580 15.937 1.00 0.00 C ATOM 288 O CYS A 20 59.104 1.707 15.238 1.00 0.00 O ATOM 289 CB CYS A 20 61.464 3.966 14.897 1.00 0.00 C ATOM 290 SG CYS A 20 60.558 5.471 15.342 1.00 0.00 S ATOM 0 H CYS A 20 62.139 1.620 14.502 1.00 0.00 H new ATOM 0 HA CYS A 20 61.463 3.140 16.866 1.00 0.00 H new ATOM 0 HB2 CYS A 20 62.537 4.159 14.914 1.00 0.00 H new ATOM 0 HB3 CYS A 20 61.210 3.667 13.880 1.00 0.00 H new ATOM 0 HG CYS A 20 60.654 6.337 14.377 1.00 0.00 H new ATOM 295 N ALA A 21 58.909 3.330 16.783 1.00 0.00 N ATOM 296 CA ALA A 21 57.463 3.166 16.940 1.00 0.00 C ATOM 297 C ALA A 21 56.709 3.830 15.797 1.00 0.00 C ATOM 298 O ALA A 21 55.516 3.565 15.609 1.00 0.00 O ATOM 299 CB ALA A 21 57.026 3.801 18.257 1.00 0.00 C ATOM 0 H ALA A 21 59.316 4.058 17.371 1.00 0.00 H new ATOM 0 HA ALA A 21 57.235 2.100 16.935 1.00 0.00 H new ATOM 0 HB1 ALA A 21 55.949 3.682 18.379 1.00 0.00 H new ATOM 0 HB2 ALA A 21 57.541 3.313 19.085 1.00 0.00 H new ATOM 0 HB3 ALA A 21 57.275 4.862 18.249 1.00 0.00 H new ATOM 305 N ILE A 22 57.423 4.698 15.067 1.00 0.00 N ATOM 306 CA ILE A 22 56.869 5.464 13.935 1.00 0.00 C ATOM 307 C ILE A 22 57.545 5.022 12.632 1.00 0.00 C ATOM 308 O ILE A 22 56.957 4.290 11.837 1.00 0.00 O ATOM 309 CB ILE A 22 57.093 6.990 14.192 1.00 0.00 C ATOM 310 CG1 ILE A 22 56.196 7.465 15.372 1.00 0.00 C ATOM 311 CG2 ILE A 22 56.746 7.845 12.937 1.00 0.00 C ATOM 312 CD1 ILE A 22 56.823 8.668 16.101 1.00 0.00 C ATOM 0 H ILE A 22 58.409 4.892 15.244 1.00 0.00 H new ATOM 0 HA ILE A 22 55.799 5.276 13.844 1.00 0.00 H new ATOM 0 HB ILE A 22 58.148 7.126 14.429 1.00 0.00 H new ATOM 0 HG12 ILE A 22 55.210 7.738 14.995 1.00 0.00 H new ATOM 0 HG13 ILE A 22 56.052 6.645 16.076 1.00 0.00 H new ATOM 0 HG21 ILE A 22 56.915 8.899 13.157 1.00 0.00 H new ATOM 0 HG22 ILE A 22 57.380 7.542 12.104 1.00 0.00 H new ATOM 0 HG23 ILE A 22 55.700 7.693 12.671 1.00 0.00 H new ATOM 0 HD11 ILE A 22 56.173 8.976 16.920 1.00 0.00 H new ATOM 0 HD12 ILE A 22 57.798 8.385 16.498 1.00 0.00 H new ATOM 0 HD13 ILE A 22 56.943 9.495 15.401 1.00 0.00 H new ATOM 324 N CYS A 23 58.759 5.522 12.395 1.00 0.00 N ATOM 325 CA CYS A 23 59.503 5.244 11.167 1.00 0.00 C ATOM 326 C CYS A 23 59.824 3.769 10.985 1.00 0.00 C ATOM 327 O CYS A 23 60.301 3.367 9.921 1.00 0.00 O ATOM 328 CB CYS A 23 60.811 6.025 11.192 1.00 0.00 C ATOM 329 SG CYS A 23 60.602 7.577 12.106 1.00 0.00 S ATOM 0 H CYS A 23 59.253 6.130 13.048 1.00 0.00 H new ATOM 0 HA CYS A 23 58.869 5.547 10.334 1.00 0.00 H new ATOM 0 HB2 CYS A 23 61.592 5.424 11.657 1.00 0.00 H new ATOM 0 HB3 CYS A 23 61.136 6.236 10.173 1.00 0.00 H new ATOM 0 HG CYS A 23 61.447 8.460 11.661 1.00 0.00 H new ATOM 334 N GLY A 24 59.554 2.977 12.012 1.00 0.00 N ATOM 335 CA GLY A 24 59.794 1.551 11.959 1.00 0.00 C ATOM 336 C GLY A 24 61.262 1.183 12.140 1.00 0.00 C ATOM 337 O GLY A 24 61.543 0.031 12.439 1.00 0.00 O ATOM 0 H GLY A 24 59.166 3.305 12.896 1.00 0.00 H new ATOM 0 HA2 GLY A 24 59.205 1.061 12.734 1.00 0.00 H new ATOM 0 HA3 GLY A 24 59.445 1.165 11.001 1.00 0.00 H new ATOM 341 N ASN A 25 62.204 2.128 11.926 1.00 0.00 N ATOM 342 CA ASN A 25 63.649 1.778 12.065 1.00 0.00 C ATOM 343 C ASN A 25 64.627 2.989 12.122 1.00 0.00 C ATOM 344 O ASN A 25 65.841 2.790 11.988 1.00 0.00 O ATOM 345 CB ASN A 25 64.042 0.820 10.901 1.00 0.00 C ATOM 346 CG ASN A 25 64.196 -0.607 11.420 1.00 0.00 C ATOM 347 OD1 ASN A 25 65.151 -0.910 12.137 1.00 0.00 O ATOM 348 ND2 ASN A 25 63.303 -1.503 11.104 1.00 0.00 N ATOM 0 H ASN A 25 62.012 3.096 11.668 1.00 0.00 H new ATOM 0 HA ASN A 25 63.755 1.298 13.038 1.00 0.00 H new ATOM 0 HB2 ASN A 25 63.280 0.851 10.122 1.00 0.00 H new ATOM 0 HB3 ASN A 25 64.976 1.152 10.447 1.00 0.00 H new ATOM 0 HD21 ASN A 25 63.394 -2.458 11.451 1.00 0.00 H new ATOM 0 HD22 ASN A 25 62.514 -1.249 10.510 1.00 0.00 H new ATOM 355 N ASN A 26 64.135 4.211 12.395 1.00 0.00 N ATOM 356 CA ASN A 26 65.039 5.395 12.505 1.00 0.00 C ATOM 357 C ASN A 26 65.451 5.647 13.959 1.00 0.00 C ATOM 358 O ASN A 26 66.039 6.685 14.281 1.00 0.00 O ATOM 359 CB ASN A 26 64.403 6.647 11.904 1.00 0.00 C ATOM 360 CG ASN A 26 64.205 6.454 10.394 1.00 0.00 C ATOM 361 OD1 ASN A 26 64.602 7.320 9.617 1.00 0.00 O ATOM 362 ND2 ASN A 26 63.626 5.377 9.936 1.00 0.00 N ATOM 0 H ASN A 26 63.146 4.413 12.542 1.00 0.00 H new ATOM 0 HA ASN A 26 65.937 5.167 11.930 1.00 0.00 H new ATOM 0 HB2 ASN A 26 63.445 6.845 12.384 1.00 0.00 H new ATOM 0 HB3 ASN A 26 65.038 7.514 12.089 1.00 0.00 H new ATOM 0 HD21 ASN A 26 63.502 5.253 8.931 1.00 0.00 H new ATOM 0 HD22 ASN A 26 63.298 4.660 10.583 1.00 0.00 H new ATOM 369 N ALA A 27 65.151 4.675 14.817 1.00 0.00 N ATOM 370 CA ALA A 27 65.489 4.759 16.238 1.00 0.00 C ATOM 371 C ALA A 27 66.947 4.351 16.433 1.00 0.00 C ATOM 372 O ALA A 27 67.257 3.372 17.111 1.00 0.00 O ATOM 373 CB ALA A 27 64.535 3.862 17.047 1.00 0.00 C ATOM 0 H ALA A 27 64.672 3.815 14.552 1.00 0.00 H new ATOM 0 HA ALA A 27 65.371 5.782 16.596 1.00 0.00 H new ATOM 0 HB1 ALA A 27 64.787 3.925 18.106 1.00 0.00 H new ATOM 0 HB2 ALA A 27 63.508 4.195 16.898 1.00 0.00 H new ATOM 0 HB3 ALA A 27 64.634 2.830 16.711 1.00 0.00 H new ATOM 379 N GLU A 28 67.847 5.141 15.844 1.00 0.00 N ATOM 380 CA GLU A 28 69.294 4.906 15.952 1.00 0.00 C ATOM 381 C GLU A 28 70.087 5.994 15.214 1.00 0.00 C ATOM 382 O GLU A 28 71.311 6.070 15.367 1.00 0.00 O ATOM 383 CB GLU A 28 69.725 3.516 15.409 1.00 0.00 C ATOM 384 CG GLU A 28 69.021 3.147 14.088 1.00 0.00 C ATOM 385 CD GLU A 28 69.788 2.029 13.391 1.00 0.00 C ATOM 386 OE1 GLU A 28 69.867 0.943 13.943 1.00 0.00 O ATOM 387 OE2 GLU A 28 70.262 2.268 12.293 1.00 0.00 O ATOM 0 H GLU A 28 67.600 5.956 15.283 1.00 0.00 H new ATOM 0 HA GLU A 28 69.519 4.937 17.018 1.00 0.00 H new ATOM 0 HB2 GLU A 28 70.804 3.510 15.255 1.00 0.00 H new ATOM 0 HB3 GLU A 28 69.506 2.755 16.157 1.00 0.00 H new ATOM 0 HG2 GLU A 28 67.997 2.830 14.287 1.00 0.00 H new ATOM 0 HG3 GLU A 28 68.963 4.021 13.439 1.00 0.00 H new ATOM 394 N ASP A 29 69.379 6.806 14.397 1.00 0.00 N ATOM 395 CA ASP A 29 70.001 7.881 13.597 1.00 0.00 C ATOM 396 C ASP A 29 69.198 9.192 13.691 1.00 0.00 C ATOM 397 O ASP A 29 68.527 9.437 14.694 1.00 0.00 O ATOM 398 CB ASP A 29 70.118 7.404 12.138 1.00 0.00 C ATOM 399 CG ASP A 29 68.747 7.365 11.465 1.00 0.00 C ATOM 400 OD1 ASP A 29 67.774 7.106 12.156 1.00 0.00 O ATOM 401 OD2 ASP A 29 68.694 7.591 10.268 1.00 0.00 O ATOM 0 H ASP A 29 68.369 6.735 14.275 1.00 0.00 H new ATOM 0 HA ASP A 29 70.994 8.095 13.993 1.00 0.00 H new ATOM 0 HB2 ASP A 29 70.780 8.071 11.585 1.00 0.00 H new ATOM 0 HB3 ASP A 29 70.569 6.412 12.111 1.00 0.00 H new ATOM 406 N TYR A 30 69.298 10.040 12.656 1.00 0.00 N ATOM 407 CA TYR A 30 68.614 11.334 12.632 1.00 0.00 C ATOM 408 C TYR A 30 67.104 11.168 12.813 1.00 0.00 C ATOM 409 O TYR A 30 66.464 10.461 12.035 1.00 0.00 O ATOM 410 CB TYR A 30 68.897 12.014 11.288 1.00 0.00 C ATOM 411 CG TYR A 30 70.391 12.362 11.182 1.00 0.00 C ATOM 412 CD1 TYR A 30 70.850 13.599 11.639 1.00 0.00 C ATOM 413 CD2 TYR A 30 71.289 11.442 10.624 1.00 0.00 C ATOM 414 CE1 TYR A 30 72.204 13.924 11.538 1.00 0.00 C ATOM 415 CE2 TYR A 30 72.647 11.767 10.525 1.00 0.00 C ATOM 416 CZ TYR A 30 73.108 13.006 10.984 1.00 0.00 C ATOM 417 OH TYR A 30 74.448 13.327 10.881 1.00 0.00 O ATOM 0 H TYR A 30 69.851 9.847 11.821 1.00 0.00 H new ATOM 0 HA TYR A 30 68.986 11.943 13.456 1.00 0.00 H new ATOM 0 HB2 TYR A 30 68.609 11.355 10.469 1.00 0.00 H new ATOM 0 HB3 TYR A 30 68.296 12.919 11.195 1.00 0.00 H new ATOM 0 HD1 TYR A 30 70.157 14.305 12.071 1.00 0.00 H new ATOM 0 HD2 TYR A 30 70.934 10.485 10.271 1.00 0.00 H new ATOM 0 HE1 TYR A 30 72.556 14.884 11.887 1.00 0.00 H new ATOM 0 HE2 TYR A 30 73.340 11.060 10.094 1.00 0.00 H new ATOM 0 HH TYR A 30 74.933 12.578 10.476 1.00 0.00 H new ATOM 427 N LYS A 31 66.551 11.834 13.844 1.00 0.00 N ATOM 428 CA LYS A 31 65.116 11.763 14.145 1.00 0.00 C ATOM 429 C LYS A 31 64.337 12.767 13.284 1.00 0.00 C ATOM 430 O LYS A 31 63.476 13.504 13.780 1.00 0.00 O ATOM 431 CB LYS A 31 64.865 12.041 15.657 1.00 0.00 C ATOM 432 CG LYS A 31 65.533 10.951 16.545 1.00 0.00 C ATOM 433 CD LYS A 31 65.276 11.230 18.053 1.00 0.00 C ATOM 434 CE LYS A 31 65.920 10.142 18.935 1.00 0.00 C ATOM 435 NZ LYS A 31 65.654 10.454 20.366 1.00 0.00 N ATOM 0 H LYS A 31 67.081 12.428 14.482 1.00 0.00 H new ATOM 0 HA LYS A 31 64.764 10.758 13.912 1.00 0.00 H new ATOM 0 HB2 LYS A 31 65.261 13.022 15.920 1.00 0.00 H new ATOM 0 HB3 LYS A 31 63.793 12.067 15.852 1.00 0.00 H new ATOM 0 HG2 LYS A 31 65.140 9.969 16.280 1.00 0.00 H new ATOM 0 HG3 LYS A 31 66.606 10.927 16.353 1.00 0.00 H new ATOM 0 HD2 LYS A 31 65.681 12.206 18.320 1.00 0.00 H new ATOM 0 HD3 LYS A 31 64.203 11.268 18.242 1.00 0.00 H new ATOM 0 HE2 LYS A 31 65.513 9.163 18.682 1.00 0.00 H new ATOM 0 HE3 LYS A 31 66.994 10.098 18.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 66.086 9.723 20.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 66.062 11.381 20.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 64.627 10.476 20.532 1.00 0.00 H new ATOM 449 N HIS A 32 64.650 12.777 11.987 1.00 0.00 N ATOM 450 CA HIS A 32 63.986 13.669 11.029 1.00 0.00 C ATOM 451 C HIS A 32 62.694 13.056 10.504 1.00 0.00 C ATOM 452 O HIS A 32 61.740 13.776 10.204 1.00 0.00 O ATOM 453 CB HIS A 32 64.916 13.945 9.850 1.00 0.00 C ATOM 454 CG HIS A 32 65.724 15.184 10.119 1.00 0.00 C ATOM 455 ND1 HIS A 32 66.841 15.174 10.936 1.00 0.00 N ATOM 456 CD2 HIS A 32 65.589 16.480 9.684 1.00 0.00 C ATOM 457 CE1 HIS A 32 67.335 16.427 10.971 1.00 0.00 C ATOM 458 NE2 HIS A 32 66.609 17.263 10.227 1.00 0.00 N ATOM 0 H HIS A 32 65.362 12.175 11.573 1.00 0.00 H new ATOM 0 HA HIS A 32 63.747 14.597 11.548 1.00 0.00 H new ATOM 0 HB2 HIS A 32 65.579 13.095 9.691 1.00 0.00 H new ATOM 0 HB3 HIS A 32 64.334 14.070 8.937 1.00 0.00 H new ATOM 0 HD2 HIS A 32 64.813 16.838 9.024 1.00 0.00 H new ATOM 0 HE1 HIS A 32 68.211 16.719 11.532 1.00 0.00 H new ATOM 0 HE2 HIS A 32 66.766 18.261 10.085 1.00 0.00 H new ATOM 466 N THR A 33 62.676 11.726 10.385 1.00 0.00 N ATOM 467 CA THR A 33 61.505 11.015 9.881 1.00 0.00 C ATOM 468 C THR A 33 60.459 10.879 10.976 1.00 0.00 C ATOM 469 O THR A 33 59.302 10.551 10.706 1.00 0.00 O ATOM 470 CB THR A 33 61.911 9.619 9.395 1.00 0.00 C ATOM 471 OG1 THR A 33 62.737 9.013 10.373 1.00 0.00 O ATOM 472 CG2 THR A 33 62.669 9.712 8.060 1.00 0.00 C ATOM 0 H THR A 33 63.460 11.122 10.632 1.00 0.00 H new ATOM 0 HA THR A 33 61.085 11.584 9.051 1.00 0.00 H new ATOM 0 HB THR A 33 61.014 9.019 9.241 1.00 0.00 H new ATOM 0 HG1 THR A 33 63.588 8.750 9.965 1.00 0.00 H new ATOM 0 HG21 THR A 33 62.949 8.712 7.730 1.00 0.00 H new ATOM 0 HG22 THR A 33 62.029 10.175 7.309 1.00 0.00 H new ATOM 0 HG23 THR A 33 63.567 10.315 8.193 1.00 0.00 H new ATOM 480 N ASP A 34 60.874 11.127 12.213 1.00 0.00 N ATOM 481 CA ASP A 34 59.953 11.023 13.345 1.00 0.00 C ATOM 482 C ASP A 34 58.853 12.077 13.233 1.00 0.00 C ATOM 483 O ASP A 34 57.697 11.823 13.575 1.00 0.00 O ATOM 484 CB ASP A 34 60.722 11.197 14.660 1.00 0.00 C ATOM 485 CG ASP A 34 61.393 9.881 15.053 1.00 0.00 C ATOM 486 OD1 ASP A 34 60.688 8.934 15.346 1.00 0.00 O ATOM 487 OD2 ASP A 34 62.607 9.835 15.030 1.00 0.00 O ATOM 0 H ASP A 34 61.826 11.398 12.459 1.00 0.00 H new ATOM 0 HA ASP A 34 59.489 10.037 13.333 1.00 0.00 H new ATOM 0 HB2 ASP A 34 61.473 11.979 14.550 1.00 0.00 H new ATOM 0 HB3 ASP A 34 60.041 11.517 15.449 1.00 0.00 H new ATOM 492 N MET A 35 59.224 13.253 12.748 1.00 0.00 N ATOM 493 CA MET A 35 58.270 14.348 12.586 1.00 0.00 C ATOM 494 C MET A 35 57.216 13.998 11.537 1.00 0.00 C ATOM 495 O MET A 35 56.032 14.280 11.718 1.00 0.00 O ATOM 496 CB MET A 35 59.012 15.621 12.147 1.00 0.00 C ATOM 497 CG MET A 35 59.794 16.228 13.321 1.00 0.00 C ATOM 498 SD MET A 35 60.940 17.491 12.695 1.00 0.00 S ATOM 499 CE MET A 35 59.901 18.963 12.912 1.00 0.00 C ATOM 0 H MET A 35 60.176 13.476 12.459 1.00 0.00 H new ATOM 0 HA MET A 35 57.775 14.515 13.543 1.00 0.00 H new ATOM 0 HB2 MET A 35 59.696 15.386 11.331 1.00 0.00 H new ATOM 0 HB3 MET A 35 58.298 16.350 11.764 1.00 0.00 H new ATOM 0 HG2 MET A 35 59.105 16.671 14.041 1.00 0.00 H new ATOM 0 HG3 MET A 35 60.346 15.449 13.846 1.00 0.00 H new ATOM 0 HE1 MET A 35 60.446 19.846 12.577 1.00 0.00 H new ATOM 0 HE2 MET A 35 58.989 18.855 12.325 1.00 0.00 H new ATOM 0 HE3 MET A 35 59.643 19.074 13.965 1.00 0.00 H new ATOM 509 N ASP A 36 57.664 13.390 10.438 1.00 0.00 N ATOM 510 CA ASP A 36 56.764 13.005 9.351 1.00 0.00 C ATOM 511 C ASP A 36 57.466 12.062 8.376 1.00 0.00 C ATOM 512 O ASP A 36 58.682 12.135 8.212 1.00 0.00 O ATOM 513 CB ASP A 36 56.277 14.250 8.595 1.00 0.00 C ATOM 514 CG ASP A 36 57.429 15.222 8.332 1.00 0.00 C ATOM 515 OD1 ASP A 36 58.567 14.781 8.320 1.00 0.00 O ATOM 516 OD2 ASP A 36 57.149 16.396 8.140 1.00 0.00 O ATOM 0 H ASP A 36 58.643 13.154 10.277 1.00 0.00 H new ATOM 0 HA ASP A 36 55.909 12.490 9.788 1.00 0.00 H new ATOM 0 HB2 ASP A 36 55.826 13.951 7.649 1.00 0.00 H new ATOM 0 HB3 ASP A 36 55.501 14.750 9.174 1.00 0.00 H new ATOM 521 N LEU A 37 56.682 11.192 7.734 1.00 0.00 N ATOM 522 CA LEU A 37 57.214 10.222 6.767 1.00 0.00 C ATOM 523 C LEU A 37 57.303 10.854 5.381 1.00 0.00 C ATOM 524 O LEU A 37 57.417 10.152 4.375 1.00 0.00 O ATOM 525 CB LEU A 37 56.291 8.986 6.685 1.00 0.00 C ATOM 526 CG LEU A 37 55.838 8.469 8.097 1.00 0.00 C ATOM 527 CD1 LEU A 37 55.042 7.159 7.961 1.00 0.00 C ATOM 528 CD2 LEU A 37 57.040 8.200 9.029 1.00 0.00 C ATOM 0 H LEU A 37 55.672 11.138 7.866 1.00 0.00 H new ATOM 0 HA LEU A 37 58.207 9.920 7.101 1.00 0.00 H new ATOM 0 HB2 LEU A 37 55.409 9.235 6.095 1.00 0.00 H new ATOM 0 HB3 LEU A 37 56.810 8.185 6.159 1.00 0.00 H new ATOM 0 HG LEU A 37 55.218 9.254 8.530 1.00 0.00 H new ATOM 0 HD11 LEU A 37 54.736 6.815 8.949 1.00 0.00 H new ATOM 0 HD12 LEU A 37 54.158 7.332 7.347 1.00 0.00 H new ATOM 0 HD13 LEU A 37 55.667 6.400 7.490 1.00 0.00 H new ATOM 0 HD21 LEU A 37 56.680 7.844 9.994 1.00 0.00 H new ATOM 0 HD22 LEU A 37 57.685 7.444 8.582 1.00 0.00 H new ATOM 0 HD23 LEU A 37 57.605 9.122 9.170 1.00 0.00 H new ATOM 540 N THR A 38 57.261 12.182 5.333 1.00 0.00 N ATOM 541 CA THR A 38 57.346 12.895 4.063 1.00 0.00 C ATOM 542 C THR A 38 58.738 12.742 3.453 1.00 0.00 C ATOM 543 O THR A 38 58.874 12.524 2.248 1.00 0.00 O ATOM 544 CB THR A 38 57.051 14.385 4.277 1.00 0.00 C ATOM 545 OG1 THR A 38 57.758 14.846 5.421 1.00 0.00 O ATOM 546 CG2 THR A 38 55.548 14.609 4.477 1.00 0.00 C ATOM 0 H THR A 38 57.169 12.783 6.152 1.00 0.00 H new ATOM 0 HA THR A 38 56.609 12.469 3.382 1.00 0.00 H new ATOM 0 HB THR A 38 57.373 14.940 3.396 1.00 0.00 H new ATOM 0 HG1 THR A 38 57.572 15.798 5.559 1.00 0.00 H new ATOM 0 HG21 THR A 38 55.355 15.671 4.628 1.00 0.00 H new ATOM 0 HG22 THR A 38 55.008 14.264 3.595 1.00 0.00 H new ATOM 0 HG23 THR A 38 55.210 14.052 5.351 1.00 0.00 H new ATOM 554 N TYR A 39 59.758 12.858 4.305 1.00 0.00 N ATOM 555 CA TYR A 39 61.153 12.739 3.882 1.00 0.00 C ATOM 556 C TYR A 39 61.569 11.273 3.794 1.00 0.00 C ATOM 557 O TYR A 39 61.265 10.495 4.702 1.00 0.00 O ATOM 558 CB TYR A 39 62.046 13.463 4.893 1.00 0.00 C ATOM 559 CG TYR A 39 63.464 13.604 4.326 1.00 0.00 C ATOM 560 CD1 TYR A 39 63.784 14.697 3.511 1.00 0.00 C ATOM 561 CD2 TYR A 39 64.441 12.643 4.618 1.00 0.00 C ATOM 562 CE1 TYR A 39 65.073 14.833 2.994 1.00 0.00 C ATOM 563 CE2 TYR A 39 65.731 12.780 4.104 1.00 0.00 C ATOM 564 CZ TYR A 39 66.050 13.874 3.287 1.00 0.00 C ATOM 565 OH TYR A 39 67.327 14.009 2.779 1.00 0.00 O ATOM 0 H TYR A 39 59.641 13.036 5.302 1.00 0.00 H new ATOM 0 HA TYR A 39 61.261 13.188 2.895 1.00 0.00 H new ATOM 0 HB2 TYR A 39 61.634 14.447 5.116 1.00 0.00 H new ATOM 0 HB3 TYR A 39 62.073 12.908 5.831 1.00 0.00 H new ATOM 0 HD1 TYR A 39 63.031 15.437 3.282 1.00 0.00 H new ATOM 0 HD2 TYR A 39 64.195 11.796 5.241 1.00 0.00 H new ATOM 0 HE1 TYR A 39 65.317 15.678 2.368 1.00 0.00 H new ATOM 0 HE2 TYR A 39 66.485 12.042 4.336 1.00 0.00 H new ATOM 0 HH TYR A 39 67.880 13.258 3.080 1.00 0.00 H new ATOM 575 N THR A 40 62.266 10.925 2.694 1.00 0.00 N ATOM 576 CA THR A 40 62.758 9.556 2.442 1.00 0.00 C ATOM 577 C THR A 40 64.278 9.567 2.337 1.00 0.00 C ATOM 578 O THR A 40 64.846 10.405 1.633 1.00 0.00 O ATOM 579 CB THR A 40 62.171 9.010 1.132 1.00 0.00 C ATOM 580 OG1 THR A 40 62.308 9.985 0.111 1.00 0.00 O ATOM 581 CG2 THR A 40 60.692 8.654 1.316 1.00 0.00 C ATOM 0 H THR A 40 62.504 11.586 1.955 1.00 0.00 H new ATOM 0 HA THR A 40 62.447 8.918 3.269 1.00 0.00 H new ATOM 0 HB THR A 40 62.713 8.107 0.850 1.00 0.00 H new ATOM 0 HG1 THR A 40 63.139 10.486 0.247 1.00 0.00 H new ATOM 0 HG21 THR A 40 60.291 8.269 0.378 1.00 0.00 H new ATOM 0 HG22 THR A 40 60.594 7.895 2.092 1.00 0.00 H new ATOM 0 HG23 THR A 40 60.137 9.545 1.609 1.00 0.00 H new ATOM 589 N ASP A 41 64.920 8.630 3.045 1.00 0.00 N ATOM 590 CA ASP A 41 66.381 8.520 3.051 1.00 0.00 C ATOM 591 C ASP A 41 66.864 7.690 1.862 1.00 0.00 C ATOM 592 O ASP A 41 66.662 6.475 1.819 1.00 0.00 O ATOM 593 CB ASP A 41 66.843 7.876 4.366 1.00 0.00 C ATOM 594 CG ASP A 41 68.357 8.014 4.509 1.00 0.00 C ATOM 595 OD1 ASP A 41 68.813 9.131 4.656 1.00 0.00 O ATOM 596 OD2 ASP A 41 69.037 7.000 4.453 1.00 0.00 O ATOM 0 H ASP A 41 64.447 7.935 3.623 1.00 0.00 H new ATOM 0 HA ASP A 41 66.809 9.519 2.967 1.00 0.00 H new ATOM 0 HB2 ASP A 41 66.344 8.353 5.210 1.00 0.00 H new ATOM 0 HB3 ASP A 41 66.562 6.823 4.384 1.00 0.00 H new ATOM 601 N ARG A 42 67.498 8.363 0.895 1.00 0.00 N ATOM 602 CA ARG A 42 68.004 7.690 -0.301 1.00 0.00 C ATOM 603 C ARG A 42 69.313 6.978 0.027 1.00 0.00 C ATOM 604 O ARG A 42 70.194 7.549 0.674 1.00 0.00 O ATOM 605 CB ARG A 42 68.243 8.726 -1.424 1.00 0.00 C ATOM 606 CG ARG A 42 68.401 8.041 -2.819 1.00 0.00 C ATOM 607 CD ARG A 42 68.629 9.083 -3.923 1.00 0.00 C ATOM 608 NE ARG A 42 67.436 9.908 -4.094 1.00 0.00 N ATOM 609 CZ ARG A 42 67.408 10.896 -4.978 1.00 0.00 C ATOM 610 NH1 ARG A 42 68.455 11.143 -5.716 1.00 0.00 N ATOM 611 NH2 ARG A 42 66.331 11.621 -5.112 1.00 0.00 N ATOM 0 H ARG A 42 67.671 9.368 0.919 1.00 0.00 H new ATOM 0 HA ARG A 42 67.269 6.959 -0.639 1.00 0.00 H new ATOM 0 HB2 ARG A 42 67.409 9.427 -1.455 1.00 0.00 H new ATOM 0 HB3 ARG A 42 69.139 9.305 -1.200 1.00 0.00 H new ATOM 0 HG2 ARG A 42 69.239 7.345 -2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 42 67.509 7.457 -3.044 1.00 0.00 H new ATOM 0 HD2 ARG A 42 69.482 9.713 -3.668 1.00 0.00 H new ATOM 0 HD3 ARG A 42 68.871 8.583 -4.861 1.00 0.00 H new ATOM 0 HE ARG A 42 66.611 9.721 -3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 42 69.297 10.576 -5.613 1.00 0.00 H new ATOM 0 HH12 ARG A 42 68.432 11.903 -6.396 1.00 0.00 H new ATOM 0 HH21 ARG A 42 65.511 11.428 -4.537 1.00 0.00 H new ATOM 0 HH22 ARG A 42 66.309 12.381 -5.792 1.00 0.00 H new ATOM 625 N ASP A 43 69.428 5.736 -0.433 1.00 0.00 N ATOM 626 CA ASP A 43 70.630 4.937 -0.198 1.00 0.00 C ATOM 627 C ASP A 43 71.766 5.383 -1.112 1.00 0.00 C ATOM 628 O ASP A 43 71.544 5.702 -2.282 1.00 0.00 O ATOM 629 CB ASP A 43 70.327 3.458 -0.459 1.00 0.00 C ATOM 630 CG ASP A 43 69.311 2.935 0.554 1.00 0.00 C ATOM 631 OD1 ASP A 43 69.593 3.004 1.743 1.00 0.00 O ATOM 632 OD2 ASP A 43 68.264 2.478 0.129 1.00 0.00 O ATOM 0 H ASP A 43 68.704 5.259 -0.971 1.00 0.00 H new ATOM 0 HA ASP A 43 70.936 5.078 0.839 1.00 0.00 H new ATOM 0 HB2 ASP A 43 69.939 3.333 -1.470 1.00 0.00 H new ATOM 0 HB3 ASP A 43 71.246 2.875 -0.396 1.00 0.00 H new ATOM 637 N TYR A 44 72.984 5.384 -0.568 1.00 0.00 N ATOM 638 CA TYR A 44 74.170 5.770 -1.332 1.00 0.00 C ATOM 639 C TYR A 44 74.587 4.643 -2.268 1.00 0.00 C ATOM 640 O TYR A 44 75.095 3.618 -1.813 1.00 0.00 O ATOM 641 CB TYR A 44 75.326 6.072 -0.378 1.00 0.00 C ATOM 642 CG TYR A 44 75.036 7.365 0.393 1.00 0.00 C ATOM 643 CD1 TYR A 44 75.442 8.597 -0.136 1.00 0.00 C ATOM 644 CD2 TYR A 44 74.368 7.319 1.623 1.00 0.00 C ATOM 645 CE1 TYR A 44 75.184 9.782 0.567 1.00 0.00 C ATOM 646 CE2 TYR A 44 74.112 8.502 2.325 1.00 0.00 C ATOM 647 CZ TYR A 44 74.520 9.735 1.796 1.00 0.00 C ATOM 648 OH TYR A 44 74.267 10.902 2.488 1.00 0.00 O ATOM 0 H TYR A 44 73.174 5.122 0.399 1.00 0.00 H new ATOM 0 HA TYR A 44 73.929 6.657 -1.917 1.00 0.00 H new ATOM 0 HB2 TYR A 44 75.461 5.244 0.319 1.00 0.00 H new ATOM 0 HB3 TYR A 44 76.256 6.172 -0.938 1.00 0.00 H new ATOM 0 HD1 TYR A 44 75.954 8.634 -1.086 1.00 0.00 H new ATOM 0 HD2 TYR A 44 74.050 6.370 2.030 1.00 0.00 H new ATOM 0 HE1 TYR A 44 75.498 10.731 0.159 1.00 0.00 H new ATOM 0 HE2 TYR A 44 73.600 8.465 3.275 1.00 0.00 H new ATOM 0 HH TYR A 44 73.797 10.692 3.322 1.00 0.00 H new ATOM 658 N LYS A 45 74.377 4.847 -3.568 1.00 0.00 N ATOM 659 CA LYS A 45 74.738 3.845 -4.574 1.00 0.00 C ATOM 660 C LYS A 45 76.242 3.913 -4.861 1.00 0.00 C ATOM 661 O LYS A 45 76.765 3.145 -5.670 1.00 0.00 O ATOM 662 CB LYS A 45 73.952 4.089 -5.884 1.00 0.00 C ATOM 663 CG LYS A 45 72.426 3.854 -5.676 1.00 0.00 C ATOM 664 CD LYS A 45 71.639 4.150 -6.984 1.00 0.00 C ATOM 665 CE LYS A 45 70.129 3.896 -6.798 1.00 0.00 C ATOM 666 NZ LYS A 45 69.419 4.224 -8.066 1.00 0.00 N ATOM 0 H LYS A 45 73.959 5.695 -3.950 1.00 0.00 H new ATOM 0 HA LYS A 45 74.485 2.858 -4.187 1.00 0.00 H new ATOM 0 HB2 LYS A 45 74.122 5.109 -6.229 1.00 0.00 H new ATOM 0 HB3 LYS A 45 74.323 3.423 -6.663 1.00 0.00 H new ATOM 0 HG2 LYS A 45 72.251 2.824 -5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 45 72.061 4.495 -4.873 1.00 0.00 H new ATOM 0 HD2 LYS A 45 71.802 5.186 -7.283 1.00 0.00 H new ATOM 0 HD3 LYS A 45 72.019 3.522 -7.790 1.00 0.00 H new ATOM 0 HE2 LYS A 45 69.954 2.855 -6.527 1.00 0.00 H new ATOM 0 HE3 LYS A 45 69.743 4.507 -5.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 68.400 4.055 -7.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 69.578 5.224 -8.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 69.782 3.623 -8.833 1.00 0.00 H new ATOM 680 N ASN A 46 76.932 4.838 -4.190 1.00 0.00 N ATOM 681 CA ASN A 46 78.375 4.997 -4.384 1.00 0.00 C ATOM 682 C ASN A 46 79.128 3.729 -3.982 1.00 0.00 C ATOM 683 O ASN A 46 80.036 3.291 -4.687 1.00 0.00 O ATOM 684 CB ASN A 46 78.882 6.174 -3.543 1.00 0.00 C ATOM 685 CG ASN A 46 80.397 6.303 -3.667 1.00 0.00 C ATOM 686 OD1 ASN A 46 80.941 6.190 -4.763 1.00 0.00 O ATOM 687 ND2 ASN A 46 81.115 6.539 -2.598 1.00 0.00 N ATOM 0 H ASN A 46 76.520 5.482 -3.515 1.00 0.00 H new ATOM 0 HA ASN A 46 78.556 5.188 -5.442 1.00 0.00 H new ATOM 0 HB2 ASN A 46 78.404 7.097 -3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 46 78.607 6.028 -2.498 1.00 0.00 H new ATOM 0 HD21 ASN A 46 82.128 6.629 -2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 46 80.661 6.632 -1.689 1.00 0.00 H new ATOM 694 N CYS A 47 78.740 3.149 -2.847 1.00 0.00 N ATOM 695 CA CYS A 47 79.380 1.930 -2.353 1.00 0.00 C ATOM 696 C CYS A 47 78.530 1.292 -1.262 1.00 0.00 C ATOM 697 O CYS A 47 77.939 2.009 -0.449 1.00 0.00 O ATOM 698 CB CYS A 47 80.770 2.253 -1.798 1.00 0.00 C ATOM 699 SG CYS A 47 81.015 1.382 -0.230 1.00 0.00 S ATOM 0 H CYS A 47 77.989 3.502 -2.254 1.00 0.00 H new ATOM 0 HA CYS A 47 79.478 1.230 -3.183 1.00 0.00 H new ATOM 0 HB2 CYS A 47 81.536 1.956 -2.514 1.00 0.00 H new ATOM 0 HB3 CYS A 47 80.872 3.328 -1.648 1.00 0.00 H new ATOM 0 HG CYS A 47 82.196 1.656 0.239 1.00 0.00 H new ATOM 705 N GLU A 48 78.478 -0.053 -1.270 1.00 0.00 N ATOM 706 CA GLU A 48 77.703 -0.844 -0.292 1.00 0.00 C ATOM 707 C GLU A 48 78.605 -1.870 0.392 1.00 0.00 C ATOM 708 O GLU A 48 79.176 -2.747 -0.260 1.00 0.00 O ATOM 709 CB GLU A 48 76.554 -1.586 -1.009 1.00 0.00 C ATOM 710 CG GLU A 48 75.432 -0.617 -1.454 1.00 0.00 C ATOM 711 CD GLU A 48 74.529 -0.227 -0.280 1.00 0.00 C ATOM 712 OE1 GLU A 48 73.921 -1.114 0.293 1.00 0.00 O ATOM 713 OE2 GLU A 48 74.478 0.952 0.034 1.00 0.00 O ATOM 0 H GLU A 48 78.973 -0.624 -1.955 1.00 0.00 H new ATOM 0 HA GLU A 48 77.294 -0.164 0.456 1.00 0.00 H new ATOM 0 HB2 GLU A 48 76.948 -2.110 -1.880 1.00 0.00 H new ATOM 0 HB3 GLU A 48 76.138 -2.342 -0.343 1.00 0.00 H new ATOM 0 HG2 GLU A 48 75.875 0.280 -1.887 1.00 0.00 H new ATOM 0 HG3 GLU A 48 74.833 -1.086 -2.235 1.00 0.00 H new ATOM 720 N SER A 49 78.726 -1.752 1.713 1.00 0.00 N ATOM 721 CA SER A 49 79.558 -2.671 2.485 1.00 0.00 C ATOM 722 C SER A 49 79.036 -4.098 2.366 1.00 0.00 C ATOM 723 O SER A 49 79.821 -5.038 2.233 1.00 0.00 O ATOM 724 CB SER A 49 79.577 -2.254 3.956 1.00 0.00 C ATOM 725 OG SER A 49 80.120 -0.946 4.066 1.00 0.00 O ATOM 0 H SER A 49 78.261 -1.033 2.268 1.00 0.00 H new ATOM 0 HA SER A 49 80.571 -2.632 2.085 1.00 0.00 H new ATOM 0 HB2 SER A 49 78.567 -2.277 4.365 1.00 0.00 H new ATOM 0 HB3 SER A 49 80.173 -2.958 4.538 1.00 0.00 H new ATOM 0 HG SER A 49 80.132 -0.675 5.008 1.00 0.00 H new ATOM 731 N TYR A 50 77.708 -4.230 2.420 1.00 0.00 N ATOM 732 CA TYR A 50 77.029 -5.528 2.316 1.00 0.00 C ATOM 733 C TYR A 50 75.681 -5.341 1.643 1.00 0.00 C ATOM 734 O TYR A 50 75.123 -4.242 1.676 1.00 0.00 O ATOM 735 CB TYR A 50 76.818 -6.148 3.700 1.00 0.00 C ATOM 736 CG TYR A 50 78.174 -6.456 4.351 1.00 0.00 C ATOM 737 CD1 TYR A 50 78.844 -7.642 4.030 1.00 0.00 C ATOM 738 CD2 TYR A 50 78.742 -5.556 5.263 1.00 0.00 C ATOM 739 CE1 TYR A 50 80.079 -7.928 4.619 1.00 0.00 C ATOM 740 CE2 TYR A 50 79.981 -5.843 5.849 1.00 0.00 C ATOM 741 CZ TYR A 50 80.650 -7.030 5.528 1.00 0.00 C ATOM 742 OH TYR A 50 81.869 -7.317 6.107 1.00 0.00 O ATOM 0 H TYR A 50 77.072 -3.441 2.537 1.00 0.00 H new ATOM 0 HA TYR A 50 77.655 -6.197 1.725 1.00 0.00 H new ATOM 0 HB2 TYR A 50 76.250 -5.464 4.331 1.00 0.00 H new ATOM 0 HB3 TYR A 50 76.232 -7.063 3.612 1.00 0.00 H new ATOM 0 HD1 TYR A 50 78.407 -8.336 3.327 1.00 0.00 H new ATOM 0 HD2 TYR A 50 78.224 -4.642 5.514 1.00 0.00 H new ATOM 0 HE1 TYR A 50 80.594 -8.845 4.372 1.00 0.00 H new ATOM 0 HE2 TYR A 50 80.421 -5.148 6.549 1.00 0.00 H new ATOM 0 HH TYR A 50 82.123 -6.589 6.713 1.00 0.00 H new ATOM 752 N HIS A 51 75.170 -6.421 1.045 1.00 0.00 N ATOM 753 CA HIS A 51 73.874 -6.393 0.359 1.00 0.00 C ATOM 754 C HIS A 51 72.746 -6.681 1.340 1.00 0.00 C ATOM 755 O HIS A 51 72.235 -7.801 1.360 1.00 0.00 O ATOM 756 CB HIS A 51 73.849 -7.459 -0.743 1.00 0.00 C ATOM 757 CG HIS A 51 74.849 -7.116 -1.798 1.00 0.00 C ATOM 758 ND1 HIS A 51 74.584 -6.191 -2.799 1.00 0.00 N ATOM 759 CD2 HIS A 51 76.117 -7.577 -2.039 1.00 0.00 C ATOM 760 CE1 HIS A 51 75.673 -6.126 -3.585 1.00 0.00 C ATOM 761 NE2 HIS A 51 76.638 -6.951 -3.167 1.00 0.00 N ATOM 0 H HIS A 51 75.635 -7.328 1.022 1.00 0.00 H new ATOM 0 HA HIS A 51 73.735 -5.402 -0.073 1.00 0.00 H new ATOM 0 HB2 HIS A 51 74.073 -8.438 -0.320 1.00 0.00 H new ATOM 0 HB3 HIS A 51 72.852 -7.521 -1.180 1.00 0.00 H new ATOM 0 HD2 HIS A 51 76.634 -8.315 -1.443 1.00 0.00 H new ATOM 0 HE1 HIS A 51 75.758 -5.485 -4.450 1.00 0.00 H new ATOM 0 HE2 HIS A 51 77.558 -7.091 -3.585 1.00 0.00 H new ATOM 769 N LYS A 52 72.362 -5.660 2.124 1.00 0.00 N ATOM 770 CA LYS A 52 71.282 -5.770 3.110 1.00 0.00 C ATOM 771 C LYS A 52 71.484 -6.992 4.006 1.00 0.00 C ATOM 772 O LYS A 52 71.158 -8.120 3.624 1.00 0.00 O ATOM 773 CB LYS A 52 69.921 -5.849 2.400 1.00 0.00 C ATOM 774 CG LYS A 52 69.675 -4.592 1.523 1.00 0.00 C ATOM 775 CD LYS A 52 68.314 -4.698 0.782 1.00 0.00 C ATOM 776 CE LYS A 52 68.093 -3.473 -0.123 1.00 0.00 C ATOM 777 NZ LYS A 52 66.772 -3.601 -0.804 1.00 0.00 N ATOM 0 H LYS A 52 72.794 -4.736 2.090 1.00 0.00 H new ATOM 0 HA LYS A 52 71.301 -4.880 3.739 1.00 0.00 H new ATOM 0 HB2 LYS A 52 69.883 -6.743 1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 52 69.126 -5.941 3.140 1.00 0.00 H new ATOM 0 HG2 LYS A 52 69.686 -3.699 2.148 1.00 0.00 H new ATOM 0 HG3 LYS A 52 70.482 -4.484 0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 52 68.290 -5.608 0.183 1.00 0.00 H new ATOM 0 HD3 LYS A 52 67.504 -4.772 1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 52 68.124 -2.558 0.469 1.00 0.00 H new ATOM 0 HE3 LYS A 52 68.891 -3.402 -0.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 66.616 -2.776 -1.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 66.761 -4.467 -1.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 66.017 -3.649 -0.091 1.00 0.00 H new ATOM 791 N CYS A 53 72.027 -6.757 5.196 1.00 0.00 N ATOM 792 CA CYS A 53 72.293 -7.840 6.151 1.00 0.00 C ATOM 793 C CYS A 53 71.056 -8.182 6.977 1.00 0.00 C ATOM 794 O CYS A 53 70.393 -9.191 6.732 1.00 0.00 O ATOM 795 CB CYS A 53 73.420 -7.407 7.084 1.00 0.00 C ATOM 796 SG CYS A 53 75.006 -7.668 6.255 1.00 0.00 S ATOM 0 H CYS A 53 72.293 -5.830 5.527 1.00 0.00 H new ATOM 0 HA CYS A 53 72.576 -8.731 5.590 1.00 0.00 H new ATOM 0 HB2 CYS A 53 73.304 -6.357 7.352 1.00 0.00 H new ATOM 0 HB3 CYS A 53 73.382 -7.979 8.011 1.00 0.00 H new ATOM 0 HG CYS A 53 75.669 -6.550 6.224 1.00 0.00 H new ATOM 802 N SER A 54 70.779 -7.352 7.982 1.00 0.00 N ATOM 803 CA SER A 54 69.649 -7.566 8.875 1.00 0.00 C ATOM 804 C SER A 54 68.334 -7.621 8.108 1.00 0.00 C ATOM 805 O SER A 54 67.487 -8.449 8.412 1.00 0.00 O ATOM 806 CB SER A 54 69.600 -6.435 9.897 1.00 0.00 C ATOM 807 OG SER A 54 70.878 -6.295 10.505 1.00 0.00 O ATOM 0 H SER A 54 71.329 -6.520 8.196 1.00 0.00 H new ATOM 0 HA SER A 54 69.783 -8.524 9.377 1.00 0.00 H new ATOM 0 HB2 SER A 54 69.312 -5.503 9.411 1.00 0.00 H new ATOM 0 HB3 SER A 54 68.845 -6.646 10.655 1.00 0.00 H new ATOM 0 HG SER A 54 70.850 -5.568 11.161 1.00 0.00 H new ATOM 813 N ASP A 55 68.214 -6.723 7.122 1.00 0.00 N ATOM 814 CA ASP A 55 67.038 -6.595 6.252 1.00 0.00 C ATOM 815 C ASP A 55 65.833 -6.013 6.993 1.00 0.00 C ATOM 816 O ASP A 55 64.711 -6.523 6.905 1.00 0.00 O ATOM 817 CB ASP A 55 66.649 -7.927 5.630 1.00 0.00 C ATOM 818 CG ASP A 55 67.871 -8.650 5.089 1.00 0.00 C ATOM 819 OD1 ASP A 55 68.843 -7.987 4.799 1.00 0.00 O ATOM 820 OD2 ASP A 55 67.810 -9.865 4.975 1.00 0.00 O ATOM 0 H ASP A 55 68.948 -6.050 6.902 1.00 0.00 H new ATOM 0 HA ASP A 55 67.326 -5.904 5.460 1.00 0.00 H new ATOM 0 HB2 ASP A 55 66.153 -8.550 6.375 1.00 0.00 H new ATOM 0 HB3 ASP A 55 65.933 -7.762 4.825 1.00 0.00 H new ATOM 825 N LEU A 56 66.078 -4.913 7.685 1.00 0.00 N ATOM 826 CA LEU A 56 65.045 -4.202 8.429 1.00 0.00 C ATOM 827 C LEU A 56 65.526 -2.800 8.817 1.00 0.00 C ATOM 828 O LEU A 56 64.749 -1.844 8.754 1.00 0.00 O ATOM 829 CB LEU A 56 64.624 -4.996 9.687 1.00 0.00 C ATOM 830 CG LEU A 56 65.845 -5.332 10.626 1.00 0.00 C ATOM 831 CD1 LEU A 56 65.860 -4.449 11.881 1.00 0.00 C ATOM 832 CD2 LEU A 56 65.791 -6.801 11.089 1.00 0.00 C ATOM 0 H LEU A 56 67.001 -4.484 7.749 1.00 0.00 H new ATOM 0 HA LEU A 56 64.173 -4.102 7.782 1.00 0.00 H new ATOM 0 HB2 LEU A 56 63.887 -4.420 10.247 1.00 0.00 H new ATOM 0 HB3 LEU A 56 64.139 -5.923 9.382 1.00 0.00 H new ATOM 0 HG LEU A 56 66.744 -5.147 10.038 1.00 0.00 H new ATOM 0 HD11 LEU A 56 66.717 -4.713 12.501 1.00 0.00 H new ATOM 0 HD12 LEU A 56 65.932 -3.402 11.588 1.00 0.00 H new ATOM 0 HD13 LEU A 56 64.941 -4.605 12.447 1.00 0.00 H new ATOM 0 HD21 LEU A 56 66.643 -7.010 11.736 1.00 0.00 H new ATOM 0 HD22 LEU A 56 64.866 -6.975 11.639 1.00 0.00 H new ATOM 0 HD23 LEU A 56 65.825 -7.458 10.220 1.00 0.00 H new ATOM 844 N CYS A 57 66.810 -2.713 9.210 1.00 0.00 N ATOM 845 CA CYS A 57 67.446 -1.453 9.609 1.00 0.00 C ATOM 846 C CYS A 57 68.156 -0.864 8.405 1.00 0.00 C ATOM 847 O CYS A 57 68.828 -1.591 7.669 1.00 0.00 O ATOM 848 CB CYS A 57 68.406 -1.726 10.767 1.00 0.00 C ATOM 849 SG CYS A 57 69.466 -0.281 11.075 1.00 0.00 S ATOM 0 H CYS A 57 67.433 -3.519 9.258 1.00 0.00 H new ATOM 0 HA CYS A 57 66.707 -0.729 9.953 1.00 0.00 H new ATOM 0 HB2 CYS A 57 67.840 -1.967 11.667 1.00 0.00 H new ATOM 0 HB3 CYS A 57 69.024 -2.594 10.537 1.00 0.00 H new ATOM 0 HG CYS A 57 70.670 -0.679 11.362 1.00 0.00 H new ATOM 854 N GLN A 58 67.964 0.428 8.183 1.00 0.00 N ATOM 855 CA GLN A 58 68.545 1.103 7.021 1.00 0.00 C ATOM 856 C GLN A 58 70.024 1.456 7.203 1.00 0.00 C ATOM 857 O GLN A 58 70.820 1.291 6.283 1.00 0.00 O ATOM 858 CB GLN A 58 67.775 2.404 6.717 1.00 0.00 C ATOM 859 CG GLN A 58 66.274 2.246 7.018 1.00 0.00 C ATOM 860 CD GLN A 58 65.486 3.354 6.324 1.00 0.00 C ATOM 861 OE1 GLN A 58 65.432 3.406 5.097 1.00 0.00 O ATOM 862 NE2 GLN A 58 64.870 4.249 7.046 1.00 0.00 N ATOM 0 H GLN A 58 67.411 1.034 8.789 1.00 0.00 H new ATOM 0 HA GLN A 58 68.465 0.396 6.196 1.00 0.00 H new ATOM 0 HB2 GLN A 58 68.184 3.220 7.313 1.00 0.00 H new ATOM 0 HB3 GLN A 58 67.912 2.675 5.670 1.00 0.00 H new ATOM 0 HG2 GLN A 58 65.926 1.271 6.676 1.00 0.00 H new ATOM 0 HG3 GLN A 58 66.104 2.286 8.094 1.00 0.00 H new ATOM 0 HE21 GLN A 58 64.917 4.203 8.064 1.00 0.00 H new ATOM 0 HE22 GLN A 58 64.342 4.995 6.593 1.00 0.00 H new ATOM 871 N TYR A 59 70.371 1.976 8.372 1.00 0.00 N ATOM 872 CA TYR A 59 71.743 2.406 8.646 1.00 0.00 C ATOM 873 C TYR A 59 72.694 1.238 8.881 1.00 0.00 C ATOM 874 O TYR A 59 73.903 1.381 8.703 1.00 0.00 O ATOM 875 CB TYR A 59 71.750 3.335 9.853 1.00 0.00 C ATOM 876 CG TYR A 59 72.521 4.615 9.510 1.00 0.00 C ATOM 877 CD1 TYR A 59 73.897 4.678 9.742 1.00 0.00 C ATOM 878 CD2 TYR A 59 71.848 5.715 8.967 1.00 0.00 C ATOM 879 CE1 TYR A 59 74.606 5.847 9.429 1.00 0.00 C ATOM 880 CE2 TYR A 59 72.557 6.884 8.659 1.00 0.00 C ATOM 881 CZ TYR A 59 73.932 6.951 8.888 1.00 0.00 C ATOM 882 OH TYR A 59 74.625 8.104 8.583 1.00 0.00 O ATOM 0 H TYR A 59 69.724 2.112 9.149 1.00 0.00 H new ATOM 0 HA TYR A 59 72.103 2.931 7.761 1.00 0.00 H new ATOM 0 HB2 TYR A 59 70.728 3.580 10.142 1.00 0.00 H new ATOM 0 HB3 TYR A 59 72.212 2.837 10.706 1.00 0.00 H new ATOM 0 HD1 TYR A 59 74.414 3.828 10.162 1.00 0.00 H new ATOM 0 HD2 TYR A 59 70.785 5.663 8.786 1.00 0.00 H new ATOM 0 HE1 TYR A 59 75.670 5.897 9.605 1.00 0.00 H new ATOM 0 HE2 TYR A 59 72.038 7.735 8.243 1.00 0.00 H new ATOM 0 HH TYR A 59 74.007 8.770 8.216 1.00 0.00 H new ATOM 892 N CYS A 60 72.158 0.087 9.274 1.00 0.00 N ATOM 893 CA CYS A 60 72.986 -1.082 9.518 1.00 0.00 C ATOM 894 C CYS A 60 73.718 -1.508 8.239 1.00 0.00 C ATOM 895 O CYS A 60 74.708 -2.236 8.290 1.00 0.00 O ATOM 896 CB CYS A 60 72.106 -2.230 9.976 1.00 0.00 C ATOM 897 SG CYS A 60 71.962 -2.288 11.807 1.00 0.00 S ATOM 0 H CYS A 60 71.160 -0.058 9.429 1.00 0.00 H new ATOM 0 HA CYS A 60 73.721 -0.831 10.283 1.00 0.00 H new ATOM 0 HB2 CYS A 60 71.114 -2.126 9.536 1.00 0.00 H new ATOM 0 HB3 CYS A 60 72.518 -3.172 9.613 1.00 0.00 H new ATOM 0 HG CYS A 60 72.180 -1.104 12.297 1.00 0.00 H new ATOM 902 N ARG A 61 73.197 -1.075 7.092 1.00 0.00 N ATOM 903 CA ARG A 61 73.772 -1.440 5.795 1.00 0.00 C ATOM 904 C ARG A 61 75.228 -0.996 5.659 1.00 0.00 C ATOM 905 O ARG A 61 76.047 -1.742 5.121 1.00 0.00 O ATOM 906 CB ARG A 61 72.973 -0.765 4.661 1.00 0.00 C ATOM 907 CG ARG A 61 71.542 -1.347 4.568 1.00 0.00 C ATOM 908 CD ARG A 61 70.694 -0.589 3.531 1.00 0.00 C ATOM 909 NE ARG A 61 69.370 -1.196 3.463 1.00 0.00 N ATOM 910 CZ ARG A 61 68.402 -0.694 2.702 1.00 0.00 C ATOM 911 NH1 ARG A 61 68.630 0.366 1.978 1.00 0.00 N ATOM 912 NH2 ARG A 61 67.228 -1.261 2.683 1.00 0.00 N ATOM 0 H ARG A 61 72.377 -0.471 7.033 1.00 0.00 H new ATOM 0 HA ARG A 61 73.725 -2.527 5.727 1.00 0.00 H new ATOM 0 HB2 ARG A 61 72.922 0.309 4.837 1.00 0.00 H new ATOM 0 HB3 ARG A 61 73.490 -0.908 3.712 1.00 0.00 H new ATOM 0 HG2 ARG A 61 71.593 -2.402 4.297 1.00 0.00 H new ATOM 0 HG3 ARG A 61 71.061 -1.291 5.544 1.00 0.00 H new ATOM 0 HD2 ARG A 61 70.612 0.462 3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 61 71.175 -0.625 2.553 1.00 0.00 H new ATOM 0 HE ARG A 61 69.180 -2.032 4.016 1.00 0.00 H new ATOM 0 HH11 ARG A 61 69.549 0.808 1.996 1.00 0.00 H new ATOM 0 HH12 ARG A 61 67.889 0.753 1.393 1.00 0.00 H new ATOM 0 HH21 ARG A 61 67.052 -2.089 3.252 1.00 0.00 H new ATOM 0 HH22 ARG A 61 66.485 -0.876 2.099 1.00 0.00 H new ATOM 926 N TYR A 62 75.521 0.226 6.126 1.00 0.00 N ATOM 927 CA TYR A 62 76.872 0.802 6.033 1.00 0.00 C ATOM 928 C TYR A 62 77.691 0.516 7.279 1.00 0.00 C ATOM 929 O TYR A 62 78.841 0.085 7.175 1.00 0.00 O ATOM 930 CB TYR A 62 76.780 2.319 5.849 1.00 0.00 C ATOM 931 CG TYR A 62 75.880 2.634 4.651 1.00 0.00 C ATOM 932 CD1 TYR A 62 76.406 2.596 3.356 1.00 0.00 C ATOM 933 CD2 TYR A 62 74.528 2.960 4.850 1.00 0.00 C ATOM 934 CE1 TYR A 62 75.588 2.883 2.257 1.00 0.00 C ATOM 935 CE2 TYR A 62 73.716 3.256 3.752 1.00 0.00 C ATOM 936 CZ TYR A 62 74.239 3.215 2.457 1.00 0.00 C ATOM 937 OH TYR A 62 73.430 3.499 1.375 1.00 0.00 O ATOM 0 H TYR A 62 74.838 0.837 6.574 1.00 0.00 H new ATOM 0 HA TYR A 62 77.364 0.341 5.177 1.00 0.00 H new ATOM 0 HB2 TYR A 62 76.379 2.782 6.751 1.00 0.00 H new ATOM 0 HB3 TYR A 62 77.774 2.738 5.691 1.00 0.00 H new ATOM 0 HD1 TYR A 62 77.445 2.345 3.203 1.00 0.00 H new ATOM 0 HD2 TYR A 62 74.117 2.982 5.849 1.00 0.00 H new ATOM 0 HE1 TYR A 62 75.994 2.849 1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 62 72.679 3.518 3.905 1.00 0.00 H new ATOM 0 HH TYR A 62 73.552 2.812 0.686 1.00 0.00 H new ATOM 947 N GLN A 63 77.083 0.791 8.443 1.00 0.00 N ATOM 948 CA GLN A 63 77.732 0.602 9.749 1.00 0.00 C ATOM 949 C GLN A 63 76.746 -0.001 10.727 1.00 0.00 C ATOM 950 O GLN A 63 75.707 0.584 10.999 1.00 0.00 O ATOM 951 CB GLN A 63 78.220 1.952 10.326 1.00 0.00 C ATOM 952 CG GLN A 63 79.385 2.545 9.507 1.00 0.00 C ATOM 953 CD GLN A 63 79.838 3.875 10.106 1.00 0.00 C ATOM 954 OE1 GLN A 63 79.347 4.297 11.155 1.00 0.00 O ATOM 955 NE2 GLN A 63 80.763 4.561 9.496 1.00 0.00 N ATOM 0 H GLN A 63 76.130 1.150 8.505 1.00 0.00 H new ATOM 0 HA GLN A 63 78.586 -0.060 9.605 1.00 0.00 H new ATOM 0 HB2 GLN A 63 77.391 2.660 10.342 1.00 0.00 H new ATOM 0 HB3 GLN A 63 78.538 1.811 11.359 1.00 0.00 H new ATOM 0 HG2 GLN A 63 80.219 1.844 9.491 1.00 0.00 H new ATOM 0 HG3 GLN A 63 79.072 2.693 8.473 1.00 0.00 H new ATOM 0 HE21 GLN A 63 81.169 4.211 8.628 1.00 0.00 H new ATOM 0 HE22 GLN A 63 81.081 5.448 9.887 1.00 0.00 H new ATOM 964 N LYS A 64 77.098 -1.172 11.247 1.00 0.00 N ATOM 965 CA LYS A 64 76.253 -1.888 12.209 1.00 0.00 C ATOM 966 C LYS A 64 75.963 -1.019 13.420 1.00 0.00 C ATOM 967 O LYS A 64 76.851 -0.316 13.912 1.00 0.00 O ATOM 968 CB LYS A 64 76.944 -3.172 12.701 1.00 0.00 C ATOM 969 CG LYS A 64 77.327 -4.147 11.550 1.00 0.00 C ATOM 970 CD LYS A 64 76.103 -4.645 10.730 1.00 0.00 C ATOM 971 CE LYS A 64 76.460 -5.946 9.998 1.00 0.00 C ATOM 972 NZ LYS A 64 75.473 -6.183 8.917 1.00 0.00 N ATOM 0 H LYS A 64 77.969 -1.652 11.019 1.00 0.00 H new ATOM 0 HA LYS A 64 75.325 -2.139 11.696 1.00 0.00 H new ATOM 0 HB2 LYS A 64 77.844 -2.903 13.254 1.00 0.00 H new ATOM 0 HB3 LYS A 64 76.284 -3.687 13.399 1.00 0.00 H new ATOM 0 HG2 LYS A 64 78.026 -3.648 10.879 1.00 0.00 H new ATOM 0 HG3 LYS A 64 77.848 -5.007 11.971 1.00 0.00 H new ATOM 0 HD2 LYS A 64 75.254 -4.811 11.393 1.00 0.00 H new ATOM 0 HD3 LYS A 64 75.802 -3.883 10.011 1.00 0.00 H new ATOM 0 HE2 LYS A 64 77.465 -5.879 9.581 1.00 0.00 H new ATOM 0 HE3 LYS A 64 76.460 -6.782 10.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 75.817 -6.941 8.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 74.563 -6.464 9.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 75.346 -5.311 8.365 1.00 0.00 H new ATOM 986 N ASP A 65 74.698 -1.094 13.871 1.00 0.00 N ATOM 987 CA ASP A 65 74.206 -0.337 15.032 1.00 0.00 C ATOM 988 C ASP A 65 73.688 -1.287 16.116 1.00 0.00 C ATOM 989 O ASP A 65 73.021 -0.860 17.033 1.00 0.00 O ATOM 990 CB ASP A 65 73.045 0.587 14.613 1.00 0.00 C ATOM 991 CG ASP A 65 73.165 0.995 13.123 1.00 0.00 C ATOM 992 OD1 ASP A 65 74.177 1.605 12.821 1.00 0.00 O ATOM 993 OD2 ASP A 65 72.287 0.692 12.303 1.00 0.00 O ATOM 0 H ASP A 65 73.987 -1.684 13.438 1.00 0.00 H new ATOM 0 HA ASP A 65 75.037 0.251 15.420 1.00 0.00 H new ATOM 0 HB2 ASP A 65 72.095 0.080 14.779 1.00 0.00 H new ATOM 0 HB3 ASP A 65 73.043 1.480 15.238 1.00 0.00 H new ATOM 998 N LEU A 66 73.969 -2.582 15.992 1.00 0.00 N ATOM 999 CA LEU A 66 73.470 -3.593 16.953 1.00 0.00 C ATOM 1000 C LEU A 66 73.836 -3.317 18.429 1.00 0.00 C ATOM 1001 O LEU A 66 73.388 -4.044 19.315 1.00 0.00 O ATOM 1002 CB LEU A 66 73.991 -5.008 16.544 1.00 0.00 C ATOM 1003 CG LEU A 66 73.070 -5.735 15.504 1.00 0.00 C ATOM 1004 CD1 LEU A 66 73.390 -5.291 14.071 1.00 0.00 C ATOM 1005 CD2 LEU A 66 73.277 -7.257 15.586 1.00 0.00 C ATOM 0 H LEU A 66 74.539 -2.967 15.239 1.00 0.00 H new ATOM 0 HA LEU A 66 72.383 -3.539 16.900 1.00 0.00 H new ATOM 0 HB2 LEU A 66 74.993 -4.911 16.125 1.00 0.00 H new ATOM 0 HB3 LEU A 66 74.077 -5.627 17.437 1.00 0.00 H new ATOM 0 HG LEU A 66 72.040 -5.473 15.745 1.00 0.00 H new ATOM 0 HD11 LEU A 66 72.735 -5.813 13.374 1.00 0.00 H new ATOM 0 HD12 LEU A 66 73.235 -4.216 13.980 1.00 0.00 H new ATOM 0 HD13 LEU A 66 74.428 -5.528 13.840 1.00 0.00 H new ATOM 0 HD21 LEU A 66 72.632 -7.752 14.859 1.00 0.00 H new ATOM 0 HD22 LEU A 66 74.318 -7.495 15.368 1.00 0.00 H new ATOM 0 HD23 LEU A 66 73.027 -7.605 16.588 1.00 0.00 H new ATOM 1017 N ALA A 67 74.608 -2.279 18.711 1.00 0.00 N ATOM 1018 CA ALA A 67 74.967 -1.973 20.087 1.00 0.00 C ATOM 1019 C ALA A 67 73.732 -1.616 20.908 1.00 0.00 C ATOM 1020 O ALA A 67 73.617 -2.019 22.068 1.00 0.00 O ATOM 1021 CB ALA A 67 75.953 -0.809 20.116 1.00 0.00 C ATOM 0 H ALA A 67 74.994 -1.641 18.015 1.00 0.00 H new ATOM 0 HA ALA A 67 75.429 -2.858 20.524 1.00 0.00 H new ATOM 0 HB1 ALA A 67 76.219 -0.583 21.149 1.00 0.00 H new ATOM 0 HB2 ALA A 67 76.851 -1.079 19.561 1.00 0.00 H new ATOM 0 HB3 ALA A 67 75.494 0.068 19.660 1.00 0.00 H new ATOM 1027 N ILE A 68 72.821 -0.839 20.318 1.00 0.00 N ATOM 1028 CA ILE A 68 71.618 -0.419 21.038 1.00 0.00 C ATOM 1029 C ILE A 68 70.764 -1.613 21.496 1.00 0.00 C ATOM 1030 O ILE A 68 70.471 -1.723 22.687 1.00 0.00 O ATOM 1031 CB ILE A 68 70.744 0.552 20.200 1.00 0.00 C ATOM 1032 CG1 ILE A 68 70.755 0.182 18.693 1.00 0.00 C ATOM 1033 CG2 ILE A 68 71.265 1.994 20.323 1.00 0.00 C ATOM 1034 CD1 ILE A 68 69.398 0.423 18.039 1.00 0.00 C ATOM 0 H ILE A 68 72.891 -0.493 19.361 1.00 0.00 H new ATOM 0 HA ILE A 68 71.975 0.109 21.922 1.00 0.00 H new ATOM 0 HB ILE A 68 69.730 0.470 20.592 1.00 0.00 H new ATOM 0 HG12 ILE A 68 71.515 0.771 18.180 1.00 0.00 H new ATOM 0 HG13 ILE A 68 71.033 -0.866 18.578 1.00 0.00 H new ATOM 0 HG21 ILE A 68 70.639 2.659 19.728 1.00 0.00 H new ATOM 0 HG22 ILE A 68 71.234 2.304 21.367 1.00 0.00 H new ATOM 0 HG23 ILE A 68 72.292 2.042 19.960 1.00 0.00 H new ATOM 0 HD11 ILE A 68 69.449 0.151 16.985 1.00 0.00 H new ATOM 0 HD12 ILE A 68 68.642 -0.186 18.535 1.00 0.00 H new ATOM 0 HD13 ILE A 68 69.132 1.476 18.130 1.00 0.00 H new ATOM 1046 N HIS A 69 70.368 -2.495 20.569 1.00 0.00 N ATOM 1047 CA HIS A 69 69.557 -3.662 20.918 1.00 0.00 C ATOM 1048 C HIS A 69 70.255 -4.514 21.983 1.00 0.00 C ATOM 1049 O HIS A 69 69.616 -4.991 22.921 1.00 0.00 O ATOM 1050 CB HIS A 69 69.312 -4.516 19.668 1.00 0.00 C ATOM 1051 CG HIS A 69 68.440 -5.686 20.031 1.00 0.00 C ATOM 1052 ND1 HIS A 69 68.966 -6.882 20.495 1.00 0.00 N ATOM 1053 CD2 HIS A 69 67.074 -5.852 20.017 1.00 0.00 C ATOM 1054 CE1 HIS A 69 67.929 -7.710 20.734 1.00 0.00 C ATOM 1055 NE2 HIS A 69 66.756 -7.129 20.461 1.00 0.00 N ATOM 0 H HIS A 69 70.596 -2.421 19.578 1.00 0.00 H new ATOM 0 HA HIS A 69 68.607 -3.309 21.319 1.00 0.00 H new ATOM 0 HB2 HIS A 69 68.834 -3.918 18.892 1.00 0.00 H new ATOM 0 HB3 HIS A 69 70.260 -4.867 19.261 1.00 0.00 H new ATOM 0 HD2 HIS A 69 66.359 -5.104 19.708 1.00 0.00 H new ATOM 0 HE1 HIS A 69 68.033 -8.720 21.101 1.00 0.00 H new ATOM 0 HE2 HIS A 69 65.826 -7.537 20.558 1.00 0.00 H new ATOM 1063 N HIS A 70 71.568 -4.693 21.837 1.00 0.00 N ATOM 1064 CA HIS A 70 72.339 -5.482 22.797 1.00 0.00 C ATOM 1065 C HIS A 70 72.493 -4.725 24.116 1.00 0.00 C ATOM 1066 O HIS A 70 72.687 -3.509 24.124 1.00 0.00 O ATOM 1067 CB HIS A 70 73.728 -5.783 22.232 1.00 0.00 C ATOM 1068 CG HIS A 70 73.660 -6.980 21.325 1.00 0.00 C ATOM 1069 ND1 HIS A 70 74.337 -8.158 21.607 1.00 0.00 N ATOM 1070 CD2 HIS A 70 73.002 -7.201 20.140 1.00 0.00 C ATOM 1071 CE1 HIS A 70 74.068 -9.027 20.615 1.00 0.00 C ATOM 1072 NE2 HIS A 70 73.261 -8.491 19.695 1.00 0.00 N ATOM 0 H HIS A 70 72.116 -4.305 21.069 1.00 0.00 H new ATOM 0 HA HIS A 70 71.803 -6.414 22.978 1.00 0.00 H new ATOM 0 HB2 HIS A 70 74.102 -4.919 21.682 1.00 0.00 H new ATOM 0 HB3 HIS A 70 74.429 -5.971 23.045 1.00 0.00 H new ATOM 0 HD2 HIS A 70 72.378 -6.481 19.631 1.00 0.00 H new ATOM 0 HE1 HIS A 70 74.457 -10.034 20.568 1.00 0.00 H new ATOM 0 HE2 HIS A 70 72.910 -8.935 18.846 1.00 0.00 H new