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 30 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 59 TYR OH : rot 107:sc= 0.287 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -0.546 K(o=2,f=-9.2!) USER MOD Set 2.2: A 57 CYS SG : rot -140:sc= 0.345 USER MOD Set 2.3: A 60 CYS SG : rot 19:sc= 2.19 USER MOD Set 3.1: A 49 SER OG : rot -148:sc= 0.185 USER MOD Set 3.2: A 62 TYR OH : rot 180:sc= 0.166 USER MOD Set 4.1: A 20 CYS SG : rot 141:sc= 0.897 USER MOD Set 4.2: A 23 CYS SG : rot 77:sc= 1.02 USER MOD Set 4.3: A 25 ASN : amide:sc= 0.399 K(o=1.1,f=-3.6!) USER MOD Set 4.4: A 26 ASN : amide:sc= -1.36 K(o=1.1,f=-2.2!) USER MOD Set 4.5: A 33 THR OG1 : rot 88:sc= 0.181 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.189) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -91:sc= 0.0214 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 60:sc= 0.305 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= -0.148 X(o=-0.15,f=-0.17) USER MOD Single : A 47 CYS SG : rot -49:sc= 0.291 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.992 K(o=-0.99,f=-2.4!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot 53:sc= 0.116 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 63 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= -0.342 (180deg=-0.342) USER MOD Single : A 69 HIS : no HD1:sc= -0.344 X(o=-0.34,f=-0.72) USER MOD Single : A 70 HIS : no HD1:sc= -0.0527 K(o=-0.053,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 221 N GLY A 16 63.386 -3.019 21.625 1.00 0.00 N ATOM 222 CA GLY A 16 62.680 -2.502 20.463 1.00 0.00 C ATOM 223 C GLY A 16 63.311 -1.211 19.990 1.00 0.00 C ATOM 224 O GLY A 16 62.688 -0.436 19.273 1.00 0.00 O ATOM 0 HA2 GLY A 16 62.700 -3.239 19.660 1.00 0.00 H new ATOM 0 HA3 GLY A 16 61.633 -2.332 20.713 1.00 0.00 H new ATOM 228 N LYS A 17 64.551 -0.980 20.394 1.00 0.00 N ATOM 229 CA LYS A 17 65.237 0.221 19.985 1.00 0.00 C ATOM 230 C LYS A 17 65.461 0.155 18.484 1.00 0.00 C ATOM 231 O LYS A 17 65.167 1.095 17.773 1.00 0.00 O ATOM 232 CB LYS A 17 66.588 0.327 20.710 1.00 0.00 C ATOM 233 CG LYS A 17 66.371 0.451 22.243 1.00 0.00 C ATOM 234 CD LYS A 17 67.726 0.490 22.987 1.00 0.00 C ATOM 235 CE LYS A 17 67.512 0.589 24.507 1.00 0.00 C ATOM 236 NZ LYS A 17 68.841 0.608 25.186 1.00 0.00 N ATOM 0 H LYS A 17 65.091 -1.602 20.996 1.00 0.00 H new ATOM 0 HA LYS A 17 64.639 1.097 20.238 1.00 0.00 H new ATOM 0 HB2 LYS A 17 67.195 -0.552 20.492 1.00 0.00 H new ATOM 0 HB3 LYS A 17 67.138 1.193 20.343 1.00 0.00 H new ATOM 0 HG2 LYS A 17 65.804 1.356 22.463 1.00 0.00 H new ATOM 0 HG3 LYS A 17 65.779 -0.391 22.600 1.00 0.00 H new ATOM 0 HD2 LYS A 17 68.300 -0.407 22.754 1.00 0.00 H new ATOM 0 HD3 LYS A 17 68.311 1.342 22.641 1.00 0.00 H new ATOM 0 HE2 LYS A 17 66.952 1.492 24.750 1.00 0.00 H new ATOM 0 HE3 LYS A 17 66.921 -0.257 24.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 68.704 0.675 26.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 69.358 -0.266 24.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 69.388 1.428 24.855 1.00 0.00 H new ATOM 250 N HIS A 18 66.029 -0.957 18.027 1.00 0.00 N ATOM 251 CA HIS A 18 66.350 -1.123 16.603 1.00 0.00 C ATOM 252 C HIS A 18 65.156 -0.891 15.671 1.00 0.00 C ATOM 253 O HIS A 18 65.364 -0.554 14.502 1.00 0.00 O ATOM 254 CB HIS A 18 66.921 -2.531 16.323 1.00 0.00 C ATOM 255 CG HIS A 18 68.173 -2.502 15.454 1.00 0.00 C ATOM 256 ND1 HIS A 18 69.123 -3.497 15.549 1.00 0.00 N ATOM 257 CD2 HIS A 18 68.636 -1.631 14.507 1.00 0.00 C ATOM 258 CE1 HIS A 18 70.101 -3.199 14.679 1.00 0.00 C ATOM 259 NE2 HIS A 18 69.855 -2.056 14.012 1.00 0.00 N ATOM 0 H HIS A 18 66.277 -1.754 18.613 1.00 0.00 H new ATOM 0 HA HIS A 18 67.095 -0.356 16.390 1.00 0.00 H new ATOM 0 HB2 HIS A 18 67.154 -3.018 17.270 1.00 0.00 H new ATOM 0 HB3 HIS A 18 66.158 -3.136 15.832 1.00 0.00 H new ATOM 0 HD2 HIS A 18 68.121 -0.736 14.190 1.00 0.00 H new ATOM 0 HE1 HIS A 18 70.982 -3.806 14.531 1.00 0.00 H new ATOM 0 HE2 HIS A 18 70.435 -1.606 13.304 1.00 0.00 H new ATOM 266 N ILE A 19 63.937 -1.068 16.200 1.00 0.00 N ATOM 267 CA ILE A 19 62.690 -0.877 15.430 1.00 0.00 C ATOM 268 C ILE A 19 61.937 0.314 15.995 1.00 0.00 C ATOM 269 O ILE A 19 61.416 0.259 17.108 1.00 0.00 O ATOM 270 CB ILE A 19 61.815 -2.161 15.504 1.00 0.00 C ATOM 271 CG1 ILE A 19 62.481 -3.292 14.675 1.00 0.00 C ATOM 272 CG2 ILE A 19 60.380 -1.904 14.951 1.00 0.00 C ATOM 273 CD1 ILE A 19 62.099 -4.679 15.221 1.00 0.00 C ATOM 0 H ILE A 19 63.783 -1.346 17.169 1.00 0.00 H new ATOM 0 HA ILE A 19 62.929 -0.688 14.383 1.00 0.00 H new ATOM 0 HB ILE A 19 61.735 -2.454 16.551 1.00 0.00 H new ATOM 0 HG12 ILE A 19 62.174 -3.211 13.632 1.00 0.00 H new ATOM 0 HG13 ILE A 19 63.564 -3.174 14.699 1.00 0.00 H new ATOM 0 HG21 ILE A 19 59.795 -2.821 15.017 1.00 0.00 H new ATOM 0 HG22 ILE A 19 59.898 -1.123 15.539 1.00 0.00 H new ATOM 0 HG23 ILE A 19 60.443 -1.588 13.910 1.00 0.00 H new ATOM 0 HD11 ILE A 19 62.580 -5.451 14.621 1.00 0.00 H new ATOM 0 HD12 ILE A 19 62.429 -4.766 16.256 1.00 0.00 H new ATOM 0 HD13 ILE A 19 61.017 -4.804 15.173 1.00 0.00 H new ATOM 285 N CYS A 20 61.843 1.367 15.197 1.00 0.00 N ATOM 286 CA CYS A 20 61.112 2.551 15.618 1.00 0.00 C ATOM 287 C CYS A 20 59.613 2.231 15.602 1.00 0.00 C ATOM 288 O CYS A 20 59.168 1.400 14.817 1.00 0.00 O ATOM 289 CB CYS A 20 61.449 3.719 14.692 1.00 0.00 C ATOM 290 SG CYS A 20 60.411 5.132 15.105 1.00 0.00 S ATOM 0 H CYS A 20 62.258 1.426 14.267 1.00 0.00 H new ATOM 0 HA CYS A 20 61.396 2.840 16.630 1.00 0.00 H new ATOM 0 HB2 CYS A 20 62.501 3.985 14.793 1.00 0.00 H new ATOM 0 HB3 CYS A 20 61.292 3.430 13.653 1.00 0.00 H new ATOM 0 HG CYS A 20 61.111 6.224 15.019 1.00 0.00 H new ATOM 295 N ALA A 21 58.848 2.871 16.485 1.00 0.00 N ATOM 296 CA ALA A 21 57.403 2.627 16.582 1.00 0.00 C ATOM 297 C ALA A 21 56.632 3.377 15.501 1.00 0.00 C ATOM 298 O ALA A 21 55.434 3.143 15.323 1.00 0.00 O ATOM 299 CB ALA A 21 56.909 3.094 17.949 1.00 0.00 C ATOM 0 H ALA A 21 59.202 3.563 17.145 1.00 0.00 H new ATOM 0 HA ALA A 21 57.232 1.559 16.448 1.00 0.00 H new ATOM 0 HB1 ALA A 21 55.837 2.916 18.029 1.00 0.00 H new ATOM 0 HB2 ALA A 21 57.428 2.541 18.732 1.00 0.00 H new ATOM 0 HB3 ALA A 21 57.110 4.159 18.064 1.00 0.00 H new ATOM 305 N ILE A 22 57.341 4.290 14.824 1.00 0.00 N ATOM 306 CA ILE A 22 56.778 5.147 13.763 1.00 0.00 C ATOM 307 C ILE A 22 57.455 4.828 12.422 1.00 0.00 C ATOM 308 O ILE A 22 56.867 4.171 11.563 1.00 0.00 O ATOM 309 CB ILE A 22 56.990 6.648 14.153 1.00 0.00 C ATOM 310 CG1 ILE A 22 56.080 7.015 15.361 1.00 0.00 C ATOM 311 CG2 ILE A 22 56.644 7.609 12.977 1.00 0.00 C ATOM 312 CD1 ILE A 22 56.701 8.146 16.203 1.00 0.00 C ATOM 0 H ILE A 22 58.332 4.459 14.997 1.00 0.00 H new ATOM 0 HA ILE A 22 55.710 4.957 13.657 1.00 0.00 H new ATOM 0 HB ILE A 22 58.043 6.767 14.408 1.00 0.00 H new ATOM 0 HG12 ILE A 22 55.099 7.323 15.000 1.00 0.00 H new ATOM 0 HG13 ILE A 22 55.928 6.135 15.986 1.00 0.00 H new ATOM 0 HG21 ILE A 22 56.805 8.640 13.291 1.00 0.00 H new ATOM 0 HG22 ILE A 22 57.284 7.385 12.124 1.00 0.00 H new ATOM 0 HG23 ILE A 22 55.600 7.475 12.693 1.00 0.00 H new ATOM 0 HD11 ILE A 22 56.043 8.380 17.039 1.00 0.00 H new ATOM 0 HD12 ILE A 22 57.671 7.826 16.583 1.00 0.00 H new ATOM 0 HD13 ILE A 22 56.829 9.033 15.583 1.00 0.00 H new ATOM 324 N CYS A 23 58.665 5.352 12.231 1.00 0.00 N ATOM 325 CA CYS A 23 59.399 5.192 10.981 1.00 0.00 C ATOM 326 C CYS A 23 59.736 3.742 10.688 1.00 0.00 C ATOM 327 O CYS A 23 60.103 3.409 9.557 1.00 0.00 O ATOM 328 CB CYS A 23 60.693 5.989 11.054 1.00 0.00 C ATOM 329 SG CYS A 23 60.460 7.478 12.064 1.00 0.00 S ATOM 0 H CYS A 23 59.161 5.897 12.937 1.00 0.00 H new ATOM 0 HA CYS A 23 58.757 5.555 10.178 1.00 0.00 H new ATOM 0 HB2 CYS A 23 61.484 5.372 11.480 1.00 0.00 H new ATOM 0 HB3 CYS A 23 61.013 6.269 10.050 1.00 0.00 H new ATOM 0 HG CYS A 23 60.462 7.153 13.323 1.00 0.00 H new ATOM 334 N GLY A 24 59.606 2.899 11.705 1.00 0.00 N ATOM 335 CA GLY A 24 59.880 1.481 11.569 1.00 0.00 C ATOM 336 C GLY A 24 61.345 1.129 11.804 1.00 0.00 C ATOM 337 O GLY A 24 61.622 -0.009 12.173 1.00 0.00 O ATOM 0 H GLY A 24 59.310 3.180 12.640 1.00 0.00 H new ATOM 0 HA2 GLY A 24 59.262 0.928 12.276 1.00 0.00 H new ATOM 0 HA3 GLY A 24 59.590 1.155 10.570 1.00 0.00 H new ATOM 341 N ASN A 25 62.294 2.073 11.591 1.00 0.00 N ATOM 342 CA ASN A 25 63.730 1.759 11.792 1.00 0.00 C ATOM 343 C ASN A 25 64.655 3.013 11.831 1.00 0.00 C ATOM 344 O ASN A 25 65.876 2.865 11.708 1.00 0.00 O ATOM 345 CB ASN A 25 64.206 0.824 10.653 1.00 0.00 C ATOM 346 CG ASN A 25 63.925 1.448 9.284 1.00 0.00 C ATOM 347 OD1 ASN A 25 63.479 2.592 9.196 1.00 0.00 O ATOM 348 ND2 ASN A 25 64.155 0.749 8.208 1.00 0.00 N ATOM 0 H ASN A 25 62.101 3.028 11.290 1.00 0.00 H new ATOM 0 HA ASN A 25 63.808 1.283 12.769 1.00 0.00 H new ATOM 0 HB2 ASN A 25 65.274 0.631 10.757 1.00 0.00 H new ATOM 0 HB3 ASN A 25 63.699 -0.138 10.730 1.00 0.00 H new ATOM 0 HD21 ASN A 25 63.965 1.150 7.289 1.00 0.00 H new ATOM 0 HD22 ASN A 25 64.525 -0.199 8.285 1.00 0.00 H new ATOM 355 N ASN A 26 64.093 4.217 12.048 1.00 0.00 N ATOM 356 CA ASN A 26 64.924 5.463 12.132 1.00 0.00 C ATOM 357 C ASN A 26 65.229 5.815 13.581 1.00 0.00 C ATOM 358 O ASN A 26 65.659 6.927 13.897 1.00 0.00 O ATOM 359 CB ASN A 26 64.257 6.639 11.432 1.00 0.00 C ATOM 360 CG ASN A 26 63.959 6.276 9.976 1.00 0.00 C ATOM 361 OD1 ASN A 26 63.372 5.237 9.691 1.00 0.00 O ATOM 362 ND2 ASN A 26 64.363 7.079 9.028 1.00 0.00 N ATOM 0 H ASN A 26 63.091 4.367 12.168 1.00 0.00 H new ATOM 0 HA ASN A 26 65.862 5.258 11.615 1.00 0.00 H new ATOM 0 HB2 ASN A 26 63.333 6.904 11.947 1.00 0.00 H new ATOM 0 HB3 ASN A 26 64.906 7.514 11.473 1.00 0.00 H new ATOM 0 HD21 ASN A 26 64.190 6.842 8.051 1.00 0.00 H new ATOM 0 HD22 ASN A 26 64.851 7.943 9.265 1.00 0.00 H new ATOM 369 N ALA A 27 64.985 4.844 14.439 1.00 0.00 N ATOM 370 CA ALA A 27 65.221 5.018 15.857 1.00 0.00 C ATOM 371 C ALA A 27 66.704 5.306 16.056 1.00 0.00 C ATOM 372 O ALA A 27 67.053 6.383 16.544 1.00 0.00 O ATOM 373 CB ALA A 27 64.796 3.773 16.624 1.00 0.00 C ATOM 0 H ALA A 27 64.623 3.927 14.178 1.00 0.00 H new ATOM 0 HA ALA A 27 64.631 5.850 16.240 1.00 0.00 H new ATOM 0 HB1 ALA A 27 64.980 3.921 17.688 1.00 0.00 H new ATOM 0 HB2 ALA A 27 63.734 3.590 16.461 1.00 0.00 H new ATOM 0 HB3 ALA A 27 65.369 2.915 16.272 1.00 0.00 H new ATOM 379 N GLU A 28 67.521 4.313 15.644 1.00 0.00 N ATOM 380 CA GLU A 28 69.009 4.314 15.695 1.00 0.00 C ATOM 381 C GLU A 28 69.620 5.614 16.236 1.00 0.00 C ATOM 382 O GLU A 28 70.129 5.629 17.358 1.00 0.00 O ATOM 383 CB GLU A 28 69.595 4.018 14.283 1.00 0.00 C ATOM 384 CG GLU A 28 69.052 2.699 13.687 1.00 0.00 C ATOM 385 CD GLU A 28 70.196 1.732 13.391 1.00 0.00 C ATOM 386 OE1 GLU A 28 70.997 2.023 12.520 1.00 0.00 O ATOM 387 OE2 GLU A 28 70.240 0.700 14.041 1.00 0.00 O ATOM 0 H GLU A 28 67.151 3.449 15.249 1.00 0.00 H new ATOM 0 HA GLU A 28 69.279 3.528 16.400 1.00 0.00 H new ATOM 0 HB2 GLU A 28 69.355 4.843 13.612 1.00 0.00 H new ATOM 0 HB3 GLU A 28 70.682 3.965 14.347 1.00 0.00 H new ATOM 0 HG2 GLU A 28 68.352 2.240 14.385 1.00 0.00 H new ATOM 0 HG3 GLU A 28 68.499 2.908 12.771 1.00 0.00 H new ATOM 394 N ASP A 29 69.553 6.684 15.432 1.00 0.00 N ATOM 395 CA ASP A 29 70.098 7.999 15.819 1.00 0.00 C ATOM 396 C ASP A 29 69.411 9.129 15.054 1.00 0.00 C ATOM 397 O ASP A 29 69.039 10.146 15.639 1.00 0.00 O ATOM 398 CB ASP A 29 71.614 8.063 15.544 1.00 0.00 C ATOM 399 CG ASP A 29 72.391 7.264 16.591 1.00 0.00 C ATOM 400 OD1 ASP A 29 72.329 7.636 17.749 1.00 0.00 O ATOM 401 OD2 ASP A 29 73.006 6.277 16.221 1.00 0.00 O ATOM 0 H ASP A 29 69.126 6.667 14.506 1.00 0.00 H new ATOM 0 HA ASP A 29 69.912 8.124 16.886 1.00 0.00 H new ATOM 0 HB2 ASP A 29 71.825 7.669 14.550 1.00 0.00 H new ATOM 0 HB3 ASP A 29 71.946 9.101 15.552 1.00 0.00 H new ATOM 406 N TYR A 30 69.255 8.948 13.744 1.00 0.00 N ATOM 407 CA TYR A 30 68.627 9.957 12.904 1.00 0.00 C ATOM 408 C TYR A 30 67.121 9.986 13.132 1.00 0.00 C ATOM 409 O TYR A 30 66.361 9.461 12.322 1.00 0.00 O ATOM 410 CB TYR A 30 68.918 9.642 11.436 1.00 0.00 C ATOM 411 CG TYR A 30 70.422 9.782 11.169 1.00 0.00 C ATOM 412 CD1 TYR A 30 71.270 8.686 11.358 1.00 0.00 C ATOM 413 CD2 TYR A 30 70.941 11.002 10.722 1.00 0.00 C ATOM 414 CE1 TYR A 30 72.641 8.812 11.100 1.00 0.00 C ATOM 415 CE2 TYR A 30 72.312 11.127 10.462 1.00 0.00 C ATOM 416 CZ TYR A 30 73.162 10.031 10.650 1.00 0.00 C ATOM 417 OH TYR A 30 74.514 10.154 10.403 1.00 0.00 O ATOM 0 H TYR A 30 69.556 8.111 13.245 1.00 0.00 H new ATOM 0 HA TYR A 30 69.034 10.934 13.163 1.00 0.00 H new ATOM 0 HB2 TYR A 30 68.589 8.631 11.198 1.00 0.00 H new ATOM 0 HB3 TYR A 30 68.359 10.319 10.790 1.00 0.00 H new ATOM 0 HD1 TYR A 30 70.869 7.744 11.702 1.00 0.00 H new ATOM 0 HD2 TYR A 30 70.285 11.847 10.577 1.00 0.00 H new ATOM 0 HE1 TYR A 30 73.297 7.967 11.248 1.00 0.00 H new ATOM 0 HE2 TYR A 30 72.713 12.069 10.117 1.00 0.00 H new ATOM 0 HH TYR A 30 74.709 11.064 10.096 1.00 0.00 H new ATOM 427 N LYS A 31 66.707 10.616 14.234 1.00 0.00 N ATOM 428 CA LYS A 31 65.292 10.732 14.589 1.00 0.00 C ATOM 429 C LYS A 31 64.670 11.932 13.863 1.00 0.00 C ATOM 430 O LYS A 31 63.878 12.687 14.432 1.00 0.00 O ATOM 431 CB LYS A 31 65.160 10.891 16.131 1.00 0.00 C ATOM 432 CG LYS A 31 65.609 9.594 16.866 1.00 0.00 C ATOM 433 CD LYS A 31 65.555 9.784 18.408 1.00 0.00 C ATOM 434 CE LYS A 31 65.923 8.479 19.141 1.00 0.00 C ATOM 435 NZ LYS A 31 64.859 7.457 18.925 1.00 0.00 N ATOM 0 H LYS A 31 67.340 11.057 14.901 1.00 0.00 H new ATOM 0 HA LYS A 31 64.759 9.832 14.281 1.00 0.00 H new ATOM 0 HB2 LYS A 31 65.767 11.732 16.467 1.00 0.00 H new ATOM 0 HB3 LYS A 31 64.126 11.120 16.389 1.00 0.00 H new ATOM 0 HG2 LYS A 31 64.965 8.764 16.575 1.00 0.00 H new ATOM 0 HG3 LYS A 31 66.623 9.332 16.563 1.00 0.00 H new ATOM 0 HD2 LYS A 31 66.242 10.577 18.704 1.00 0.00 H new ATOM 0 HD3 LYS A 31 64.555 10.101 18.704 1.00 0.00 H new ATOM 0 HE2 LYS A 31 66.879 8.104 18.776 1.00 0.00 H new ATOM 0 HE3 LYS A 31 66.043 8.672 20.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 64.801 6.835 19.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 63.945 7.932 18.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 65.088 6.890 18.084 1.00 0.00 H new ATOM 449 N HIS A 32 65.045 12.097 12.591 1.00 0.00 N ATOM 450 CA HIS A 32 64.538 13.197 11.766 1.00 0.00 C ATOM 451 C HIS A 32 63.186 12.856 11.150 1.00 0.00 C ATOM 452 O HIS A 32 62.345 13.739 10.973 1.00 0.00 O ATOM 453 CB HIS A 32 65.538 13.505 10.653 1.00 0.00 C ATOM 454 CG HIS A 32 66.769 14.124 11.254 1.00 0.00 C ATOM 455 ND1 HIS A 32 67.779 13.361 11.812 1.00 0.00 N ATOM 456 CD2 HIS A 32 67.157 15.433 11.409 1.00 0.00 C ATOM 457 CE1 HIS A 32 68.719 14.206 12.277 1.00 0.00 C ATOM 458 NE2 HIS A 32 68.391 15.481 12.058 1.00 0.00 N ATOM 0 H HIS A 32 65.700 11.481 12.109 1.00 0.00 H new ATOM 0 HA HIS A 32 64.410 14.068 12.408 1.00 0.00 H new ATOM 0 HB2 HIS A 32 65.799 12.591 10.119 1.00 0.00 H new ATOM 0 HB3 HIS A 32 65.093 14.184 9.925 1.00 0.00 H new ATOM 0 HD2 HIS A 32 66.593 16.293 11.079 1.00 0.00 H new ATOM 0 HE1 HIS A 32 69.628 13.890 12.768 1.00 0.00 H new ATOM 0 HE2 HIS A 32 68.927 16.311 12.311 1.00 0.00 H new ATOM 466 N THR A 33 62.995 11.578 10.824 1.00 0.00 N ATOM 467 CA THR A 33 61.747 11.118 10.211 1.00 0.00 C ATOM 468 C THR A 33 60.660 10.943 11.263 1.00 0.00 C ATOM 469 O THR A 33 59.494 10.733 10.928 1.00 0.00 O ATOM 470 CB THR A 33 61.980 9.790 9.481 1.00 0.00 C ATOM 471 OG1 THR A 33 62.767 8.940 10.300 1.00 0.00 O ATOM 472 CG2 THR A 33 62.701 10.040 8.147 1.00 0.00 C ATOM 0 H THR A 33 63.686 10.843 10.973 1.00 0.00 H new ATOM 0 HA THR A 33 61.419 11.872 9.495 1.00 0.00 H new ATOM 0 HB THR A 33 61.020 9.317 9.277 1.00 0.00 H new ATOM 0 HG1 THR A 33 62.182 8.428 10.897 1.00 0.00 H new ATOM 0 HG21 THR A 33 62.862 9.090 7.637 1.00 0.00 H new ATOM 0 HG22 THR A 33 62.091 10.690 7.520 1.00 0.00 H new ATOM 0 HG23 THR A 33 63.663 10.517 8.337 1.00 0.00 H new ATOM 480 N ASP A 34 61.037 11.040 12.535 1.00 0.00 N ATOM 481 CA ASP A 34 60.056 10.896 13.611 1.00 0.00 C ATOM 482 C ASP A 34 59.049 12.045 13.580 1.00 0.00 C ATOM 483 O ASP A 34 57.966 11.939 14.158 1.00 0.00 O ATOM 484 CB ASP A 34 60.756 10.867 14.977 1.00 0.00 C ATOM 485 CG ASP A 34 61.293 9.471 15.278 1.00 0.00 C ATOM 486 OD1 ASP A 34 60.490 8.569 15.403 1.00 0.00 O ATOM 487 OD2 ASP A 34 62.494 9.324 15.382 1.00 0.00 O ATOM 0 H ASP A 34 61.993 11.214 12.844 1.00 0.00 H new ATOM 0 HA ASP A 34 59.527 9.955 13.459 1.00 0.00 H new ATOM 0 HB2 ASP A 34 61.574 11.587 14.987 1.00 0.00 H new ATOM 0 HB3 ASP A 34 60.056 11.169 15.756 1.00 0.00 H new ATOM 492 N MET A 35 59.417 13.125 12.889 1.00 0.00 N ATOM 493 CA MET A 35 58.550 14.303 12.760 1.00 0.00 C ATOM 494 C MET A 35 57.510 14.069 11.670 1.00 0.00 C ATOM 495 O MET A 35 57.827 13.517 10.615 1.00 0.00 O ATOM 496 CB MET A 35 59.392 15.535 12.393 1.00 0.00 C ATOM 497 CG MET A 35 60.188 16.039 13.608 1.00 0.00 C ATOM 498 SD MET A 35 59.139 17.099 14.651 1.00 0.00 S ATOM 499 CE MET A 35 59.582 18.713 13.950 1.00 0.00 C ATOM 0 H MET A 35 60.312 13.211 12.408 1.00 0.00 H new ATOM 0 HA MET A 35 58.048 14.472 13.713 1.00 0.00 H new ATOM 0 HB2 MET A 35 60.077 15.284 11.583 1.00 0.00 H new ATOM 0 HB3 MET A 35 58.741 16.328 12.025 1.00 0.00 H new ATOM 0 HG2 MET A 35 60.554 15.192 14.189 1.00 0.00 H new ATOM 0 HG3 MET A 35 61.062 16.597 13.273 1.00 0.00 H new ATOM 0 HE1 MET A 35 59.032 19.498 14.468 1.00 0.00 H new ATOM 0 HE2 MET A 35 60.652 18.880 14.070 1.00 0.00 H new ATOM 0 HE3 MET A 35 59.328 18.731 12.890 1.00 0.00 H new ATOM 509 N ASP A 36 56.273 14.498 11.937 1.00 0.00 N ATOM 510 CA ASP A 36 55.176 14.337 10.982 1.00 0.00 C ATOM 511 C ASP A 36 55.230 15.408 9.891 1.00 0.00 C ATOM 512 O ASP A 36 54.681 16.499 10.061 1.00 0.00 O ATOM 513 CB ASP A 36 53.834 14.416 11.720 1.00 0.00 C ATOM 514 CG ASP A 36 52.683 14.278 10.731 1.00 0.00 C ATOM 515 OD1 ASP A 36 52.617 13.259 10.064 1.00 0.00 O ATOM 516 OD2 ASP A 36 51.882 15.196 10.656 1.00 0.00 O ATOM 0 H ASP A 36 56.008 14.959 12.807 1.00 0.00 H new ATOM 0 HA ASP A 36 55.278 13.362 10.506 1.00 0.00 H new ATOM 0 HB2 ASP A 36 53.776 13.627 12.470 1.00 0.00 H new ATOM 0 HB3 ASP A 36 53.757 15.366 12.249 1.00 0.00 H new ATOM 521 N LEU A 37 55.890 15.056 8.773 1.00 0.00 N ATOM 522 CA LEU A 37 56.040 15.940 7.602 1.00 0.00 C ATOM 523 C LEU A 37 55.347 15.310 6.397 1.00 0.00 C ATOM 524 O LEU A 37 55.727 14.226 5.952 1.00 0.00 O ATOM 525 CB LEU A 37 57.536 16.119 7.271 1.00 0.00 C ATOM 526 CG LEU A 37 58.238 17.057 8.299 1.00 0.00 C ATOM 527 CD1 LEU A 37 59.717 16.660 8.467 1.00 0.00 C ATOM 528 CD2 LEU A 37 58.213 18.529 7.830 1.00 0.00 C ATOM 0 H LEU A 37 56.336 14.146 8.655 1.00 0.00 H new ATOM 0 HA LEU A 37 55.593 16.908 7.829 1.00 0.00 H new ATOM 0 HB2 LEU A 37 58.028 15.147 7.268 1.00 0.00 H new ATOM 0 HB3 LEU A 37 57.641 16.532 6.268 1.00 0.00 H new ATOM 0 HG LEU A 37 57.695 16.954 9.239 1.00 0.00 H new ATOM 0 HD11 LEU A 37 60.193 17.325 9.188 1.00 0.00 H new ATOM 0 HD12 LEU A 37 59.779 15.632 8.825 1.00 0.00 H new ATOM 0 HD13 LEU A 37 60.227 16.742 7.507 1.00 0.00 H new ATOM 0 HD21 LEU A 37 58.711 19.155 8.570 1.00 0.00 H new ATOM 0 HD22 LEU A 37 58.731 18.615 6.875 1.00 0.00 H new ATOM 0 HD23 LEU A 37 57.180 18.856 7.714 1.00 0.00 H new ATOM 540 N THR A 38 54.337 16.001 5.870 1.00 0.00 N ATOM 541 CA THR A 38 53.598 15.508 4.709 1.00 0.00 C ATOM 542 C THR A 38 54.439 15.644 3.446 1.00 0.00 C ATOM 543 O THR A 38 54.248 14.908 2.478 1.00 0.00 O ATOM 544 CB THR A 38 52.291 16.292 4.537 1.00 0.00 C ATOM 545 OG1 THR A 38 52.554 17.680 4.674 1.00 0.00 O ATOM 546 CG2 THR A 38 51.263 15.854 5.587 1.00 0.00 C ATOM 0 H THR A 38 54.013 16.900 6.227 1.00 0.00 H new ATOM 0 HA THR A 38 53.367 14.456 4.874 1.00 0.00 H new ATOM 0 HB THR A 38 51.884 16.091 3.546 1.00 0.00 H new ATOM 0 HG1 THR A 38 52.442 17.943 5.611 1.00 0.00 H new ATOM 0 HG21 THR A 38 50.341 16.420 5.452 1.00 0.00 H new ATOM 0 HG22 THR A 38 51.056 14.790 5.472 1.00 0.00 H new ATOM 0 HG23 THR A 38 51.660 16.041 6.585 1.00 0.00 H new ATOM 554 N TYR A 39 55.362 16.600 3.461 1.00 0.00 N ATOM 555 CA TYR A 39 56.225 16.842 2.309 1.00 0.00 C ATOM 556 C TYR A 39 57.069 15.612 1.985 1.00 0.00 C ATOM 557 O TYR A 39 57.196 15.233 0.820 1.00 0.00 O ATOM 558 CB TYR A 39 57.148 18.034 2.588 1.00 0.00 C ATOM 559 CG TYR A 39 56.305 19.300 2.794 1.00 0.00 C ATOM 560 CD1 TYR A 39 55.822 19.614 4.068 1.00 0.00 C ATOM 561 CD2 TYR A 39 56.023 20.143 1.712 1.00 0.00 C ATOM 562 CE1 TYR A 39 55.055 20.764 4.263 1.00 0.00 C ATOM 563 CE2 TYR A 39 55.254 21.297 1.907 1.00 0.00 C ATOM 564 CZ TYR A 39 54.773 21.609 3.183 1.00 0.00 C ATOM 565 OH TYR A 39 54.014 22.746 3.376 1.00 0.00 O ATOM 0 H TYR A 39 55.532 17.218 4.255 1.00 0.00 H new ATOM 0 HA TYR A 39 55.588 17.061 1.452 1.00 0.00 H new ATOM 0 HB2 TYR A 39 57.753 17.839 3.474 1.00 0.00 H new ATOM 0 HB3 TYR A 39 57.838 18.175 1.756 1.00 0.00 H new ATOM 0 HD1 TYR A 39 56.043 18.966 4.903 1.00 0.00 H new ATOM 0 HD2 TYR A 39 56.398 19.903 0.728 1.00 0.00 H new ATOM 0 HE1 TYR A 39 54.679 21.002 5.247 1.00 0.00 H new ATOM 0 HE2 TYR A 39 55.032 21.946 1.073 1.00 0.00 H new ATOM 0 HH TYR A 39 53.913 23.221 2.525 1.00 0.00 H new ATOM 575 N THR A 40 57.645 14.997 3.019 1.00 0.00 N ATOM 576 CA THR A 40 58.484 13.811 2.832 1.00 0.00 C ATOM 577 C THR A 40 57.622 12.588 2.522 1.00 0.00 C ATOM 578 O THR A 40 57.346 11.772 3.404 1.00 0.00 O ATOM 579 CB THR A 40 59.313 13.538 4.101 1.00 0.00 C ATOM 580 OG1 THR A 40 58.456 13.556 5.231 1.00 0.00 O ATOM 581 CG2 THR A 40 60.411 14.599 4.275 1.00 0.00 C ATOM 0 H THR A 40 57.547 15.297 3.989 1.00 0.00 H new ATOM 0 HA THR A 40 59.154 13.999 1.993 1.00 0.00 H new ATOM 0 HB THR A 40 59.788 12.561 4.006 1.00 0.00 H new ATOM 0 HG1 THR A 40 57.767 12.867 5.130 1.00 0.00 H new ATOM 0 HG21 THR A 40 60.983 14.386 5.178 1.00 0.00 H new ATOM 0 HG22 THR A 40 61.075 14.580 3.411 1.00 0.00 H new ATOM 0 HG23 THR A 40 59.954 15.585 4.360 1.00 0.00 H new ATOM 589 N ASP A 41 57.204 12.469 1.262 1.00 0.00 N ATOM 590 CA ASP A 41 56.376 11.341 0.835 1.00 0.00 C ATOM 591 C ASP A 41 57.218 10.071 0.744 1.00 0.00 C ATOM 592 O ASP A 41 58.375 10.111 0.324 1.00 0.00 O ATOM 593 CB ASP A 41 55.745 11.642 -0.530 1.00 0.00 C ATOM 594 CG ASP A 41 54.833 12.866 -0.437 1.00 0.00 C ATOM 595 OD1 ASP A 41 53.959 12.868 0.417 1.00 0.00 O ATOM 596 OD2 ASP A 41 55.027 13.782 -1.216 1.00 0.00 O ATOM 0 H ASP A 41 57.424 13.136 0.522 1.00 0.00 H new ATOM 0 HA ASP A 41 55.586 11.190 1.571 1.00 0.00 H new ATOM 0 HB2 ASP A 41 56.527 11.819 -1.268 1.00 0.00 H new ATOM 0 HB3 ASP A 41 55.173 10.779 -0.872 1.00 0.00 H new ATOM 601 N ARG A 42 56.625 8.948 1.139 1.00 0.00 N ATOM 602 CA ARG A 42 57.324 7.664 1.102 1.00 0.00 C ATOM 603 C ARG A 42 57.495 7.203 -0.343 1.00 0.00 C ATOM 604 O ARG A 42 56.606 7.392 -1.171 1.00 0.00 O ATOM 605 CB ARG A 42 56.523 6.597 1.876 1.00 0.00 C ATOM 606 CG ARG A 42 56.475 6.924 3.394 1.00 0.00 C ATOM 607 CD ARG A 42 55.578 5.917 4.148 1.00 0.00 C ATOM 608 NE ARG A 42 56.094 4.546 4.010 1.00 0.00 N ATOM 609 CZ ARG A 42 57.119 4.077 4.710 1.00 0.00 C ATOM 610 NH1 ARG A 42 57.737 4.853 5.556 1.00 0.00 N ATOM 611 NH2 ARG A 42 57.509 2.844 4.551 1.00 0.00 N ATOM 0 H ARG A 42 55.667 8.899 1.487 1.00 0.00 H new ATOM 0 HA ARG A 42 58.302 7.792 1.566 1.00 0.00 H new ATOM 0 HB2 ARG A 42 55.509 6.542 1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 42 56.977 5.618 1.726 1.00 0.00 H new ATOM 0 HG2 ARG A 42 57.483 6.899 3.807 1.00 0.00 H new ATOM 0 HG3 ARG A 42 56.096 7.935 3.540 1.00 0.00 H new ATOM 0 HD2 ARG A 42 55.529 6.187 5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 42 54.561 5.968 3.759 1.00 0.00 H new ATOM 0 HE ARG A 42 55.640 3.924 3.341 1.00 0.00 H new ATOM 0 HH11 ARG A 42 57.432 5.819 5.679 1.00 0.00 H new ATOM 0 HH12 ARG A 42 58.525 4.494 6.095 1.00 0.00 H new ATOM 0 HH21 ARG A 42 57.026 2.238 3.888 1.00 0.00 H new ATOM 0 HH22 ARG A 42 58.297 2.485 5.090 1.00 0.00 H new ATOM 625 N ASP A 43 58.643 6.595 -0.638 1.00 0.00 N ATOM 626 CA ASP A 43 58.913 6.113 -1.989 1.00 0.00 C ATOM 627 C ASP A 43 58.006 4.930 -2.312 1.00 0.00 C ATOM 628 O ASP A 43 57.878 3.994 -1.523 1.00 0.00 O ATOM 629 CB ASP A 43 60.379 5.687 -2.112 1.00 0.00 C ATOM 630 CG ASP A 43 60.808 5.616 -3.581 1.00 0.00 C ATOM 631 OD1 ASP A 43 59.964 5.341 -4.418 1.00 0.00 O ATOM 632 OD2 ASP A 43 61.977 5.845 -3.841 1.00 0.00 O ATOM 0 H ASP A 43 59.393 6.426 0.033 1.00 0.00 H new ATOM 0 HA ASP A 43 58.715 6.919 -2.695 1.00 0.00 H new ATOM 0 HB2 ASP A 43 61.013 6.395 -1.578 1.00 0.00 H new ATOM 0 HB3 ASP A 43 60.520 4.714 -1.641 1.00 0.00 H new ATOM 637 N TYR A 44 57.384 4.984 -3.481 1.00 0.00 N ATOM 638 CA TYR A 44 56.489 3.918 -3.918 1.00 0.00 C ATOM 639 C TYR A 44 57.252 2.611 -4.120 1.00 0.00 C ATOM 640 O TYR A 44 56.792 1.544 -3.715 1.00 0.00 O ATOM 641 CB TYR A 44 55.810 4.315 -5.230 1.00 0.00 C ATOM 642 CG TYR A 44 54.875 5.507 -4.986 1.00 0.00 C ATOM 643 CD1 TYR A 44 55.380 6.813 -5.057 1.00 0.00 C ATOM 644 CD2 TYR A 44 53.523 5.294 -4.693 1.00 0.00 C ATOM 645 CE1 TYR A 44 54.528 7.904 -4.838 1.00 0.00 C ATOM 646 CE2 TYR A 44 52.675 6.384 -4.473 1.00 0.00 C ATOM 647 CZ TYR A 44 53.177 7.690 -4.544 1.00 0.00 C ATOM 648 OH TYR A 44 52.338 8.764 -4.328 1.00 0.00 O ATOM 0 H TYR A 44 57.481 5.753 -4.144 1.00 0.00 H new ATOM 0 HA TYR A 44 55.738 3.767 -3.143 1.00 0.00 H new ATOM 0 HB2 TYR A 44 56.561 4.576 -5.975 1.00 0.00 H new ATOM 0 HB3 TYR A 44 55.245 3.472 -5.628 1.00 0.00 H new ATOM 0 HD1 TYR A 44 56.424 6.978 -5.280 1.00 0.00 H new ATOM 0 HD2 TYR A 44 53.135 4.288 -4.637 1.00 0.00 H new ATOM 0 HE1 TYR A 44 54.915 8.911 -4.896 1.00 0.00 H new ATOM 0 HE2 TYR A 44 51.632 6.219 -4.248 1.00 0.00 H new ATOM 0 HH TYR A 44 51.433 8.439 -4.137 1.00 0.00 H new ATOM 658 N LYS A 45 58.413 2.702 -4.763 1.00 0.00 N ATOM 659 CA LYS A 45 59.224 1.516 -5.028 1.00 0.00 C ATOM 660 C LYS A 45 59.695 0.884 -3.721 1.00 0.00 C ATOM 661 O LYS A 45 59.640 -0.336 -3.568 1.00 0.00 O ATOM 662 CB LYS A 45 60.450 1.889 -5.884 1.00 0.00 C ATOM 663 CG LYS A 45 60.022 2.333 -7.312 1.00 0.00 C ATOM 664 CD LYS A 45 61.256 2.778 -8.143 1.00 0.00 C ATOM 665 CE LYS A 45 60.841 3.202 -9.566 1.00 0.00 C ATOM 666 NZ LYS A 45 62.053 3.641 -10.314 1.00 0.00 N ATOM 0 H LYS A 45 58.811 3.576 -5.108 1.00 0.00 H new ATOM 0 HA LYS A 45 58.608 0.798 -5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 45 61.004 2.694 -5.400 1.00 0.00 H new ATOM 0 HB3 LYS A 45 61.123 1.035 -5.952 1.00 0.00 H new ATOM 0 HG2 LYS A 45 59.515 1.511 -7.817 1.00 0.00 H new ATOM 0 HG3 LYS A 45 59.308 3.154 -7.244 1.00 0.00 H new ATOM 0 HD2 LYS A 45 61.755 3.608 -7.643 1.00 0.00 H new ATOM 0 HD3 LYS A 45 61.975 1.961 -8.199 1.00 0.00 H new ATOM 0 HE2 LYS A 45 60.361 2.370 -10.082 1.00 0.00 H new ATOM 0 HE3 LYS A 45 60.113 4.012 -9.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 61.782 3.929 -11.276 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 62.492 4.446 -9.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 62.732 2.855 -10.366 1.00 0.00 H new ATOM 680 N ASN A 46 60.149 1.732 -2.793 1.00 0.00 N ATOM 681 CA ASN A 46 60.636 1.279 -1.484 1.00 0.00 C ATOM 682 C ASN A 46 61.736 0.224 -1.637 1.00 0.00 C ATOM 683 O ASN A 46 61.794 -0.750 -0.883 1.00 0.00 O ATOM 684 CB ASN A 46 59.470 0.723 -0.651 1.00 0.00 C ATOM 685 CG ASN A 46 59.857 0.661 0.824 1.00 0.00 C ATOM 686 OD1 ASN A 46 60.078 1.693 1.455 1.00 0.00 O ATOM 687 ND2 ASN A 46 59.950 -0.501 1.411 1.00 0.00 N ATOM 0 H ASN A 46 60.190 2.743 -2.925 1.00 0.00 H new ATOM 0 HA ASN A 46 61.066 2.136 -0.965 1.00 0.00 H new ATOM 0 HB2 ASN A 46 58.590 1.354 -0.777 1.00 0.00 H new ATOM 0 HB3 ASN A 46 59.202 -0.272 -1.006 1.00 0.00 H new ATOM 0 HD21 ASN A 46 60.207 -0.555 2.397 1.00 0.00 H new ATOM 0 HD22 ASN A 46 59.766 -1.355 0.884 1.00 0.00 H new ATOM 694 N CYS A 47 62.608 0.429 -2.626 1.00 0.00 N ATOM 695 CA CYS A 47 63.706 -0.501 -2.887 1.00 0.00 C ATOM 696 C CYS A 47 64.798 -0.361 -1.830 1.00 0.00 C ATOM 697 O CYS A 47 65.237 0.746 -1.517 1.00 0.00 O ATOM 698 CB CYS A 47 64.299 -0.228 -4.271 1.00 0.00 C ATOM 699 SG CYS A 47 65.900 -1.060 -4.415 1.00 0.00 S ATOM 0 H CYS A 47 62.575 1.229 -3.258 1.00 0.00 H new ATOM 0 HA CYS A 47 63.311 -1.516 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 47 63.621 -0.585 -5.046 1.00 0.00 H new ATOM 0 HB3 CYS A 47 64.420 0.845 -4.422 1.00 0.00 H new ATOM 0 HG CYS A 47 66.627 -0.786 -3.372 1.00 0.00 H new ATOM 705 N GLU A 48 65.229 -1.494 -1.284 1.00 0.00 N ATOM 706 CA GLU A 48 66.269 -1.497 -0.259 1.00 0.00 C ATOM 707 C GLU A 48 67.603 -1.053 -0.853 1.00 0.00 C ATOM 708 O GLU A 48 67.942 -1.413 -1.979 1.00 0.00 O ATOM 709 CB GLU A 48 66.434 -2.908 0.332 1.00 0.00 C ATOM 710 CG GLU A 48 65.183 -3.333 1.133 1.00 0.00 C ATOM 711 CD GLU A 48 65.330 -4.775 1.630 1.00 0.00 C ATOM 712 OE1 GLU A 48 66.406 -5.329 1.479 1.00 0.00 O ATOM 713 OE2 GLU A 48 64.363 -5.290 2.168 1.00 0.00 O ATOM 0 H GLU A 48 64.876 -2.418 -1.532 1.00 0.00 H new ATOM 0 HA GLU A 48 65.970 -0.803 0.527 1.00 0.00 H new ATOM 0 HB2 GLU A 48 66.613 -3.622 -0.472 1.00 0.00 H new ATOM 0 HB3 GLU A 48 67.309 -2.932 0.981 1.00 0.00 H new ATOM 0 HG2 GLU A 48 65.041 -2.662 1.981 1.00 0.00 H new ATOM 0 HG3 GLU A 48 64.296 -3.247 0.506 1.00 0.00 H new ATOM 720 N SER A 49 68.354 -0.267 -0.088 1.00 0.00 N ATOM 721 CA SER A 49 69.651 0.218 -0.547 1.00 0.00 C ATOM 722 C SER A 49 70.614 -0.945 -0.788 1.00 0.00 C ATOM 723 O SER A 49 71.341 -0.951 -1.784 1.00 0.00 O ATOM 724 CB SER A 49 70.249 1.177 0.480 1.00 0.00 C ATOM 725 OG SER A 49 71.491 1.670 -0.007 1.00 0.00 O ATOM 0 H SER A 49 68.089 0.046 0.846 1.00 0.00 H new ATOM 0 HA SER A 49 69.501 0.746 -1.489 1.00 0.00 H new ATOM 0 HB2 SER A 49 69.563 2.004 0.665 1.00 0.00 H new ATOM 0 HB3 SER A 49 70.395 0.665 1.431 1.00 0.00 H new ATOM 0 HG SER A 49 72.092 1.844 0.747 1.00 0.00 H new ATOM 731 N TYR A 50 70.613 -1.919 0.133 1.00 0.00 N ATOM 732 CA TYR A 50 71.487 -3.090 0.025 1.00 0.00 C ATOM 733 C TYR A 50 70.912 -4.252 0.846 1.00 0.00 C ATOM 734 O TYR A 50 69.910 -4.071 1.537 1.00 0.00 O ATOM 735 CB TYR A 50 72.897 -2.723 0.510 1.00 0.00 C ATOM 736 CG TYR A 50 73.880 -2.754 -0.673 1.00 0.00 C ATOM 737 CD1 TYR A 50 74.397 -3.986 -1.101 1.00 0.00 C ATOM 738 CD2 TYR A 50 74.273 -1.573 -1.311 1.00 0.00 C ATOM 739 CE1 TYR A 50 75.301 -4.035 -2.166 1.00 0.00 C ATOM 740 CE2 TYR A 50 75.179 -1.621 -2.379 1.00 0.00 C ATOM 741 CZ TYR A 50 75.694 -2.852 -2.806 1.00 0.00 C ATOM 742 OH TYR A 50 76.588 -2.899 -3.858 1.00 0.00 O ATOM 0 H TYR A 50 70.016 -1.917 0.960 1.00 0.00 H new ATOM 0 HA TYR A 50 71.547 -3.406 -1.016 1.00 0.00 H new ATOM 0 HB2 TYR A 50 72.889 -1.731 0.962 1.00 0.00 H new ATOM 0 HB3 TYR A 50 73.220 -3.422 1.281 1.00 0.00 H new ATOM 0 HD1 TYR A 50 74.096 -4.898 -0.607 1.00 0.00 H new ATOM 0 HD2 TYR A 50 73.878 -0.624 -0.980 1.00 0.00 H new ATOM 0 HE1 TYR A 50 75.696 -4.984 -2.496 1.00 0.00 H new ATOM 0 HE2 TYR A 50 75.480 -0.709 -2.873 1.00 0.00 H new ATOM 0 HH TYR A 50 76.752 -1.991 -4.188 1.00 0.00 H new ATOM 752 N HIS A 51 71.544 -5.436 0.727 1.00 0.00 N ATOM 753 CA HIS A 51 71.106 -6.660 1.426 1.00 0.00 C ATOM 754 C HIS A 51 72.276 -7.345 2.129 1.00 0.00 C ATOM 755 O HIS A 51 72.309 -8.572 2.239 1.00 0.00 O ATOM 756 CB HIS A 51 70.496 -7.626 0.408 1.00 0.00 C ATOM 757 CG HIS A 51 69.477 -6.894 -0.420 1.00 0.00 C ATOM 758 ND1 HIS A 51 69.840 -6.036 -1.447 1.00 0.00 N ATOM 759 CD2 HIS A 51 68.104 -6.875 -0.386 1.00 0.00 C ATOM 760 CE1 HIS A 51 68.709 -5.542 -1.984 1.00 0.00 C ATOM 761 NE2 HIS A 51 67.623 -6.022 -1.374 1.00 0.00 N ATOM 0 H HIS A 51 72.371 -5.571 0.145 1.00 0.00 H new ATOM 0 HA HIS A 51 70.369 -6.382 2.179 1.00 0.00 H new ATOM 0 HB2 HIS A 51 71.276 -8.037 -0.233 1.00 0.00 H new ATOM 0 HB3 HIS A 51 70.029 -8.467 0.921 1.00 0.00 H new ATOM 0 HD2 HIS A 51 67.491 -7.437 0.303 1.00 0.00 H new ATOM 0 HE1 HIS A 51 68.683 -4.843 -2.807 1.00 0.00 H new ATOM 0 HE2 HIS A 51 66.649 -5.809 -1.587 1.00 0.00 H new ATOM 769 N LYS A 52 73.241 -6.561 2.598 1.00 0.00 N ATOM 770 CA LYS A 52 74.404 -7.137 3.278 1.00 0.00 C ATOM 771 C LYS A 52 73.985 -7.847 4.567 1.00 0.00 C ATOM 772 O LYS A 52 74.389 -8.982 4.819 1.00 0.00 O ATOM 773 CB LYS A 52 75.413 -6.031 3.636 1.00 0.00 C ATOM 774 CG LYS A 52 76.029 -5.399 2.361 1.00 0.00 C ATOM 775 CD LYS A 52 76.971 -4.225 2.732 1.00 0.00 C ATOM 776 CE LYS A 52 77.604 -3.601 1.476 1.00 0.00 C ATOM 777 NZ LYS A 52 78.472 -2.459 1.888 1.00 0.00 N ATOM 0 H LYS A 52 73.246 -5.544 2.524 1.00 0.00 H new ATOM 0 HA LYS A 52 74.862 -7.857 2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 52 74.917 -5.259 4.224 1.00 0.00 H new ATOM 0 HB3 LYS A 52 76.206 -6.446 4.259 1.00 0.00 H new ATOM 0 HG2 LYS A 52 76.584 -6.155 1.806 1.00 0.00 H new ATOM 0 HG3 LYS A 52 75.235 -5.041 1.706 1.00 0.00 H new ATOM 0 HD2 LYS A 52 76.411 -3.464 3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 52 77.756 -4.582 3.399 1.00 0.00 H new ATOM 0 HE2 LYS A 52 78.191 -4.347 0.940 1.00 0.00 H new ATOM 0 HE3 LYS A 52 76.827 -3.257 0.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 78.905 -2.030 1.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 77.897 -1.747 2.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 79.220 -2.803 2.524 1.00 0.00 H new ATOM 791 N CYS A 53 73.181 -7.163 5.380 1.00 0.00 N ATOM 792 CA CYS A 53 72.712 -7.725 6.653 1.00 0.00 C ATOM 793 C CYS A 53 71.617 -6.843 7.244 1.00 0.00 C ATOM 794 O CYS A 53 71.477 -5.692 6.821 1.00 0.00 O ATOM 795 CB CYS A 53 73.870 -7.841 7.651 1.00 0.00 C ATOM 796 SG CYS A 53 74.373 -9.574 7.798 1.00 0.00 S ATOM 0 H CYS A 53 72.840 -6.222 5.184 1.00 0.00 H new ATOM 0 HA CYS A 53 72.311 -8.720 6.460 1.00 0.00 H new ATOM 0 HB2 CYS A 53 74.712 -7.234 7.318 1.00 0.00 H new ATOM 0 HB3 CYS A 53 73.565 -7.457 8.624 1.00 0.00 H new ATOM 0 HG CYS A 53 74.612 -10.058 6.615 1.00 0.00 H new ATOM 802 N SER A 54 70.873 -7.404 8.228 1.00 0.00 N ATOM 803 CA SER A 54 69.779 -6.730 8.923 1.00 0.00 C ATOM 804 C SER A 54 68.994 -5.809 8.004 1.00 0.00 C ATOM 805 O SER A 54 69.089 -4.589 8.105 1.00 0.00 O ATOM 806 CB SER A 54 70.319 -5.949 10.100 1.00 0.00 C ATOM 807 OG SER A 54 70.959 -6.838 11.007 1.00 0.00 O ATOM 0 H SER A 54 71.029 -8.356 8.558 1.00 0.00 H new ATOM 0 HA SER A 54 69.093 -7.500 9.275 1.00 0.00 H new ATOM 0 HB2 SER A 54 71.025 -5.194 9.755 1.00 0.00 H new ATOM 0 HB3 SER A 54 69.508 -5.422 10.603 1.00 0.00 H new ATOM 0 HG SER A 54 71.310 -6.331 11.769 1.00 0.00 H new ATOM 813 N ASP A 55 68.255 -6.415 7.089 1.00 0.00 N ATOM 814 CA ASP A 55 67.469 -5.664 6.109 1.00 0.00 C ATOM 815 C ASP A 55 66.511 -4.702 6.803 1.00 0.00 C ATOM 816 O ASP A 55 66.131 -3.677 6.238 1.00 0.00 O ATOM 817 CB ASP A 55 66.660 -6.627 5.240 1.00 0.00 C ATOM 818 CG ASP A 55 67.556 -7.714 4.649 1.00 0.00 C ATOM 819 OD1 ASP A 55 68.696 -7.420 4.337 1.00 0.00 O ATOM 820 OD2 ASP A 55 67.065 -8.819 4.478 1.00 0.00 O ATOM 0 H ASP A 55 68.179 -7.428 7.000 1.00 0.00 H new ATOM 0 HA ASP A 55 68.160 -5.093 5.489 1.00 0.00 H new ATOM 0 HB2 ASP A 55 65.871 -7.085 5.836 1.00 0.00 H new ATOM 0 HB3 ASP A 55 66.173 -6.075 4.436 1.00 0.00 H new ATOM 825 N LEU A 56 66.130 -5.042 8.027 1.00 0.00 N ATOM 826 CA LEU A 56 65.225 -4.206 8.793 1.00 0.00 C ATOM 827 C LEU A 56 65.879 -2.856 9.043 1.00 0.00 C ATOM 828 O LEU A 56 65.256 -1.815 8.819 1.00 0.00 O ATOM 829 CB LEU A 56 64.928 -4.852 10.164 1.00 0.00 C ATOM 830 CG LEU A 56 64.187 -6.220 10.032 1.00 0.00 C ATOM 831 CD1 LEU A 56 64.151 -6.934 11.394 1.00 0.00 C ATOM 832 CD2 LEU A 56 62.733 -6.089 9.508 1.00 0.00 C ATOM 0 H LEU A 56 66.434 -5.889 8.507 1.00 0.00 H new ATOM 0 HA LEU A 56 64.299 -4.091 8.230 1.00 0.00 H new ATOM 0 HB2 LEU A 56 65.864 -5.000 10.703 1.00 0.00 H new ATOM 0 HB3 LEU A 56 64.322 -4.170 10.760 1.00 0.00 H new ATOM 0 HG LEU A 56 64.751 -6.796 9.299 1.00 0.00 H new ATOM 0 HD11 LEU A 56 63.632 -7.887 11.292 1.00 0.00 H new ATOM 0 HD12 LEU A 56 65.170 -7.111 11.739 1.00 0.00 H new ATOM 0 HD13 LEU A 56 63.626 -6.311 12.118 1.00 0.00 H new ATOM 0 HD21 LEU A 56 62.280 -7.078 9.442 1.00 0.00 H new ATOM 0 HD22 LEU A 56 62.154 -5.470 10.193 1.00 0.00 H new ATOM 0 HD23 LEU A 56 62.742 -5.627 8.521 1.00 0.00 H new ATOM 844 N CYS A 57 67.148 -2.899 9.495 1.00 0.00 N ATOM 845 CA CYS A 57 67.924 -1.686 9.774 1.00 0.00 C ATOM 846 C CYS A 57 68.758 -1.314 8.552 1.00 0.00 C ATOM 847 O CYS A 57 69.675 -2.033 8.167 1.00 0.00 O ATOM 848 CB CYS A 57 68.789 -1.938 10.996 1.00 0.00 C ATOM 849 SG CYS A 57 69.953 -0.564 11.266 1.00 0.00 S ATOM 0 H CYS A 57 67.654 -3.766 9.673 1.00 0.00 H new ATOM 0 HA CYS A 57 67.264 -0.844 9.983 1.00 0.00 H new ATOM 0 HB2 CYS A 57 68.156 -2.061 11.875 1.00 0.00 H new ATOM 0 HB3 CYS A 57 69.342 -2.868 10.869 1.00 0.00 H new ATOM 0 HG CYS A 57 71.105 -1.038 11.638 1.00 0.00 H new ATOM 854 N GLN A 58 68.407 -0.208 7.925 1.00 0.00 N ATOM 855 CA GLN A 58 69.100 0.228 6.714 1.00 0.00 C ATOM 856 C GLN A 58 70.533 0.668 7.009 1.00 0.00 C ATOM 857 O GLN A 58 71.420 0.487 6.185 1.00 0.00 O ATOM 858 CB GLN A 58 68.355 1.404 6.057 1.00 0.00 C ATOM 859 CG GLN A 58 66.836 1.241 6.212 1.00 0.00 C ATOM 860 CD GLN A 58 66.100 2.069 5.166 1.00 0.00 C ATOM 861 OE1 GLN A 58 66.428 3.231 4.928 1.00 0.00 O ATOM 862 NE2 GLN A 58 65.092 1.531 4.535 1.00 0.00 N ATOM 0 H GLN A 58 67.651 0.407 8.227 1.00 0.00 H new ATOM 0 HA GLN A 58 69.123 -0.627 6.039 1.00 0.00 H new ATOM 0 HB2 GLN A 58 68.673 2.342 6.512 1.00 0.00 H new ATOM 0 HB3 GLN A 58 68.614 1.459 5.000 1.00 0.00 H new ATOM 0 HG2 GLN A 58 66.565 0.190 6.109 1.00 0.00 H new ATOM 0 HG3 GLN A 58 66.531 1.552 7.211 1.00 0.00 H new ATOM 0 HE21 GLN A 58 64.821 0.568 4.733 1.00 0.00 H new ATOM 0 HE22 GLN A 58 64.575 2.074 3.843 1.00 0.00 H new ATOM 871 N TYR A 59 70.733 1.294 8.159 1.00 0.00 N ATOM 872 CA TYR A 59 72.043 1.819 8.538 1.00 0.00 C ATOM 873 C TYR A 59 73.025 0.727 8.945 1.00 0.00 C ATOM 874 O TYR A 59 74.235 0.916 8.827 1.00 0.00 O ATOM 875 CB TYR A 59 71.878 2.814 9.678 1.00 0.00 C ATOM 876 CG TYR A 59 72.190 4.226 9.171 1.00 0.00 C ATOM 877 CD1 TYR A 59 71.208 4.946 8.482 1.00 0.00 C ATOM 878 CD2 TYR A 59 73.450 4.799 9.392 1.00 0.00 C ATOM 879 CE1 TYR A 59 71.481 6.238 8.014 1.00 0.00 C ATOM 880 CE2 TYR A 59 73.723 6.092 8.924 1.00 0.00 C ATOM 881 CZ TYR A 59 72.738 6.811 8.237 1.00 0.00 C ATOM 882 OH TYR A 59 73.004 8.083 7.776 1.00 0.00 O ATOM 0 H TYR A 59 70.002 1.453 8.852 1.00 0.00 H new ATOM 0 HA TYR A 59 72.462 2.309 7.659 1.00 0.00 H new ATOM 0 HB2 TYR A 59 70.861 2.772 10.067 1.00 0.00 H new ATOM 0 HB3 TYR A 59 72.545 2.555 10.500 1.00 0.00 H new ATOM 0 HD1 TYR A 59 70.237 4.505 8.311 1.00 0.00 H new ATOM 0 HD2 TYR A 59 74.210 4.245 9.923 1.00 0.00 H new ATOM 0 HE1 TYR A 59 70.722 6.791 7.481 1.00 0.00 H new ATOM 0 HE2 TYR A 59 74.694 6.534 9.094 1.00 0.00 H new ATOM 0 HH TYR A 59 73.032 8.706 8.532 1.00 0.00 H new ATOM 892 N CYS A 60 72.513 -0.406 9.425 1.00 0.00 N ATOM 893 CA CYS A 60 73.377 -1.501 9.834 1.00 0.00 C ATOM 894 C CYS A 60 74.195 -1.993 8.646 1.00 0.00 C ATOM 895 O CYS A 60 75.271 -2.564 8.804 1.00 0.00 O ATOM 896 CB CYS A 60 72.546 -2.670 10.341 1.00 0.00 C ATOM 897 SG CYS A 60 72.362 -2.662 12.165 1.00 0.00 S ATOM 0 H CYS A 60 71.515 -0.584 9.538 1.00 0.00 H new ATOM 0 HA CYS A 60 74.033 -1.134 10.624 1.00 0.00 H new ATOM 0 HB2 CYS A 60 71.559 -2.637 9.879 1.00 0.00 H new ATOM 0 HB3 CYS A 60 73.012 -3.605 10.030 1.00 0.00 H new ATOM 0 HG CYS A 60 72.632 -1.476 12.623 1.00 0.00 H new ATOM 902 N ARG A 61 73.644 -1.795 7.461 1.00 0.00 N ATOM 903 CA ARG A 61 74.276 -2.251 6.232 1.00 0.00 C ATOM 904 C ARG A 61 75.645 -1.594 6.048 1.00 0.00 C ATOM 905 O ARG A 61 76.583 -2.242 5.585 1.00 0.00 O ATOM 906 CB ARG A 61 73.387 -1.888 5.028 1.00 0.00 C ATOM 907 CG ARG A 61 71.984 -2.555 5.151 1.00 0.00 C ATOM 908 CD ARG A 61 71.051 -2.082 4.025 1.00 0.00 C ATOM 909 NE ARG A 61 69.730 -2.696 4.189 1.00 0.00 N ATOM 910 CZ ARG A 61 68.669 -2.288 3.496 1.00 0.00 C ATOM 911 NH1 ARG A 61 68.796 -1.332 2.620 1.00 0.00 N ATOM 912 NH2 ARG A 61 67.504 -2.844 3.697 1.00 0.00 N ATOM 0 H ARG A 61 72.753 -1.318 7.322 1.00 0.00 H new ATOM 0 HA ARG A 61 74.405 -3.332 6.296 1.00 0.00 H new ATOM 0 HB2 ARG A 61 73.275 -0.805 4.967 1.00 0.00 H new ATOM 0 HB3 ARG A 61 73.868 -2.212 4.105 1.00 0.00 H new ATOM 0 HG2 ARG A 61 72.088 -3.639 5.111 1.00 0.00 H new ATOM 0 HG3 ARG A 61 71.545 -2.312 6.119 1.00 0.00 H new ATOM 0 HD2 ARG A 61 70.963 -0.996 4.044 1.00 0.00 H new ATOM 0 HD3 ARG A 61 71.470 -2.351 3.055 1.00 0.00 H new ATOM 0 HE ARG A 61 69.620 -3.460 4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 61 69.706 -0.898 2.467 1.00 0.00 H new ATOM 0 HH12 ARG A 61 67.985 -1.017 2.087 1.00 0.00 H new ATOM 0 HH21 ARG A 61 67.407 -3.591 4.385 1.00 0.00 H new ATOM 0 HH22 ARG A 61 66.691 -2.531 3.166 1.00 0.00 H new ATOM 926 N TYR A 62 75.735 -0.310 6.415 1.00 0.00 N ATOM 927 CA TYR A 62 76.977 0.460 6.289 1.00 0.00 C ATOM 928 C TYR A 62 77.845 0.329 7.534 1.00 0.00 C ATOM 929 O TYR A 62 79.028 -0.006 7.432 1.00 0.00 O ATOM 930 CB TYR A 62 76.642 1.936 6.066 1.00 0.00 C ATOM 931 CG TYR A 62 75.967 2.104 4.700 1.00 0.00 C ATOM 932 CD1 TYR A 62 74.577 1.971 4.587 1.00 0.00 C ATOM 933 CD2 TYR A 62 76.737 2.398 3.566 1.00 0.00 C ATOM 934 CE1 TYR A 62 73.958 2.130 3.341 1.00 0.00 C ATOM 935 CE2 TYR A 62 76.117 2.554 2.322 1.00 0.00 C ATOM 936 CZ TYR A 62 74.730 2.422 2.209 1.00 0.00 C ATOM 937 OH TYR A 62 74.120 2.578 0.980 1.00 0.00 O ATOM 0 H TYR A 62 74.956 0.220 6.804 1.00 0.00 H new ATOM 0 HA TYR A 62 77.533 0.063 5.440 1.00 0.00 H new ATOM 0 HB2 TYR A 62 75.982 2.294 6.856 1.00 0.00 H new ATOM 0 HB3 TYR A 62 77.550 2.537 6.112 1.00 0.00 H new ATOM 0 HD1 TYR A 62 73.983 1.746 5.460 1.00 0.00 H new ATOM 0 HD2 TYR A 62 77.808 2.504 3.653 1.00 0.00 H new ATOM 0 HE1 TYR A 62 72.886 2.028 3.253 1.00 0.00 H new ATOM 0 HE2 TYR A 62 76.711 2.777 1.448 1.00 0.00 H new ATOM 0 HH TYR A 62 74.798 2.778 0.301 1.00 0.00 H new ATOM 947 N GLN A 63 77.234 0.611 8.696 1.00 0.00 N ATOM 948 CA GLN A 63 77.913 0.550 10.002 1.00 0.00 C ATOM 949 C GLN A 63 76.999 -0.116 11.024 1.00 0.00 C ATOM 950 O GLN A 63 75.938 0.411 11.331 1.00 0.00 O ATOM 951 CB GLN A 63 78.250 1.967 10.516 1.00 0.00 C ATOM 952 CG GLN A 63 79.219 2.706 9.572 1.00 0.00 C ATOM 953 CD GLN A 63 79.589 4.066 10.167 1.00 0.00 C ATOM 954 OE1 GLN A 63 80.027 4.144 11.317 1.00 0.00 O ATOM 955 NE2 GLN A 63 79.458 5.143 9.444 1.00 0.00 N ATOM 0 H GLN A 63 76.254 0.888 8.757 1.00 0.00 H new ATOM 0 HA GLN A 63 78.833 -0.020 9.874 1.00 0.00 H new ATOM 0 HB2 GLN A 63 77.331 2.544 10.617 1.00 0.00 H new ATOM 0 HB3 GLN A 63 78.694 1.897 11.509 1.00 0.00 H new ATOM 0 HG2 GLN A 63 80.118 2.109 9.420 1.00 0.00 H new ATOM 0 HG3 GLN A 63 78.756 2.841 8.594 1.00 0.00 H new ATOM 0 HE21 GLN A 63 79.096 5.078 8.493 1.00 0.00 H new ATOM 0 HE22 GLN A 63 79.718 6.051 9.830 1.00 0.00 H new ATOM 964 N LYS A 64 77.427 -1.273 11.531 1.00 0.00 N ATOM 965 CA LYS A 64 76.647 -2.035 12.524 1.00 0.00 C ATOM 966 C LYS A 64 76.290 -1.177 13.733 1.00 0.00 C ATOM 967 O LYS A 64 77.147 -0.472 14.271 1.00 0.00 O ATOM 968 CB LYS A 64 77.442 -3.253 13.029 1.00 0.00 C ATOM 969 CG LYS A 64 77.806 -4.270 11.907 1.00 0.00 C ATOM 970 CD LYS A 64 76.567 -4.965 11.271 1.00 0.00 C ATOM 971 CE LYS A 64 76.997 -6.266 10.579 1.00 0.00 C ATOM 972 NZ LYS A 64 75.923 -6.701 9.650 1.00 0.00 N ATOM 0 H LYS A 64 78.312 -1.709 11.273 1.00 0.00 H new ATOM 0 HA LYS A 64 75.736 -2.359 12.021 1.00 0.00 H new ATOM 0 HB2 LYS A 64 78.359 -2.906 13.504 1.00 0.00 H new ATOM 0 HB3 LYS A 64 76.859 -3.764 13.796 1.00 0.00 H new ATOM 0 HG2 LYS A 64 78.363 -3.753 11.126 1.00 0.00 H new ATOM 0 HG3 LYS A 64 78.468 -5.032 12.319 1.00 0.00 H new ATOM 0 HD2 LYS A 64 75.825 -5.180 12.040 1.00 0.00 H new ATOM 0 HD3 LYS A 64 76.095 -4.298 10.550 1.00 0.00 H new ATOM 0 HE2 LYS A 64 77.927 -6.111 10.032 1.00 0.00 H new ATOM 0 HE3 LYS A 64 77.189 -7.041 11.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 76.208 -7.583 9.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 75.046 -6.863 10.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 75.761 -5.962 8.936 1.00 0.00 H new ATOM 986 N ASP A 65 75.006 -1.274 14.131 1.00 0.00 N ATOM 987 CA ASP A 65 74.454 -0.535 15.282 1.00 0.00 C ATOM 988 C ASP A 65 73.832 -1.494 16.307 1.00 0.00 C ATOM 989 O ASP A 65 73.044 -1.080 17.154 1.00 0.00 O ATOM 990 CB ASP A 65 73.373 0.460 14.827 1.00 0.00 C ATOM 991 CG ASP A 65 73.511 0.803 13.332 1.00 0.00 C ATOM 992 OD1 ASP A 65 74.383 1.605 13.038 1.00 0.00 O ATOM 993 OD2 ASP A 65 72.782 0.259 12.494 1.00 0.00 O ATOM 0 H ASP A 65 74.322 -1.868 13.662 1.00 0.00 H new ATOM 0 HA ASP A 65 75.281 0.005 15.743 1.00 0.00 H new ATOM 0 HB2 ASP A 65 72.386 0.037 15.014 1.00 0.00 H new ATOM 0 HB3 ASP A 65 73.446 1.373 15.418 1.00 0.00 H new ATOM 998 N LEU A 66 74.170 -2.782 16.254 1.00 0.00 N ATOM 999 CA LEU A 66 73.588 -3.758 17.199 1.00 0.00 C ATOM 1000 C LEU A 66 73.908 -3.433 18.685 1.00 0.00 C ATOM 1001 O LEU A 66 73.505 -4.174 19.582 1.00 0.00 O ATOM 1002 CB LEU A 66 74.103 -5.184 16.871 1.00 0.00 C ATOM 1003 CG LEU A 66 73.595 -5.678 15.472 1.00 0.00 C ATOM 1004 CD1 LEU A 66 74.647 -6.576 14.801 1.00 0.00 C ATOM 1005 CD2 LEU A 66 72.300 -6.506 15.604 1.00 0.00 C ATOM 0 H LEU A 66 74.830 -3.177 15.584 1.00 0.00 H new ATOM 0 HA LEU A 66 72.506 -3.700 17.077 1.00 0.00 H new ATOM 0 HB2 LEU A 66 75.193 -5.189 16.885 1.00 0.00 H new ATOM 0 HB3 LEU A 66 73.771 -5.877 17.644 1.00 0.00 H new ATOM 0 HG LEU A 66 73.408 -4.787 14.873 1.00 0.00 H new ATOM 0 HD11 LEU A 66 74.276 -6.909 13.832 1.00 0.00 H new ATOM 0 HD12 LEU A 66 75.571 -6.014 14.663 1.00 0.00 H new ATOM 0 HD13 LEU A 66 74.841 -7.443 15.432 1.00 0.00 H new ATOM 0 HD21 LEU A 66 71.975 -6.833 14.616 1.00 0.00 H new ATOM 0 HD22 LEU A 66 72.488 -7.378 16.231 1.00 0.00 H new ATOM 0 HD23 LEU A 66 71.521 -5.893 16.058 1.00 0.00 H new ATOM 1017 N ALA A 67 74.608 -2.327 18.952 1.00 0.00 N ATOM 1018 CA ALA A 67 74.936 -1.946 20.311 1.00 0.00 C ATOM 1019 C ALA A 67 73.689 -1.536 21.084 1.00 0.00 C ATOM 1020 O ALA A 67 73.551 -1.880 22.259 1.00 0.00 O ATOM 1021 CB ALA A 67 75.926 -0.783 20.288 1.00 0.00 C ATOM 0 H ALA A 67 74.954 -1.686 18.239 1.00 0.00 H new ATOM 0 HA ALA A 67 75.381 -2.807 20.811 1.00 0.00 H new ATOM 0 HB1 ALA A 67 76.173 -0.496 21.310 1.00 0.00 H new ATOM 0 HB2 ALA A 67 76.834 -1.088 19.767 1.00 0.00 H new ATOM 0 HB3 ALA A 67 75.478 0.066 19.771 1.00 0.00 H new ATOM 1027 N ILE A 68 72.798 -0.771 20.440 1.00 0.00 N ATOM 1028 CA ILE A 68 71.593 -0.310 21.126 1.00 0.00 C ATOM 1029 C ILE A 68 70.739 -1.493 21.615 1.00 0.00 C ATOM 1030 O ILE A 68 70.666 -1.727 22.823 1.00 0.00 O ATOM 1031 CB ILE A 68 70.755 0.682 20.260 1.00 0.00 C ATOM 1032 CG1 ILE A 68 70.801 0.325 18.751 1.00 0.00 C ATOM 1033 CG2 ILE A 68 71.294 2.122 20.424 1.00 0.00 C ATOM 1034 CD1 ILE A 68 69.513 0.790 18.043 1.00 0.00 C ATOM 0 H ILE A 68 72.887 -0.467 19.471 1.00 0.00 H new ATOM 0 HA ILE A 68 71.925 0.247 22.003 1.00 0.00 H new ATOM 0 HB ILE A 68 69.726 0.608 20.611 1.00 0.00 H new ATOM 0 HG12 ILE A 68 71.668 0.796 18.287 1.00 0.00 H new ATOM 0 HG13 ILE A 68 70.920 -0.752 18.630 1.00 0.00 H new ATOM 0 HG21 ILE A 68 70.701 2.804 19.815 1.00 0.00 H new ATOM 0 HG22 ILE A 68 71.227 2.419 21.471 1.00 0.00 H new ATOM 0 HG23 ILE A 68 72.335 2.160 20.102 1.00 0.00 H new ATOM 0 HD11 ILE A 68 69.565 0.530 16.986 1.00 0.00 H new ATOM 0 HD12 ILE A 68 68.652 0.299 18.495 1.00 0.00 H new ATOM 0 HD13 ILE A 68 69.411 1.870 18.147 1.00 0.00 H new ATOM 1046 N HIS A 69 70.123 -2.241 20.700 1.00 0.00 N ATOM 1047 CA HIS A 69 69.305 -3.396 21.084 1.00 0.00 C ATOM 1048 C HIS A 69 70.189 -4.580 21.474 1.00 0.00 C ATOM 1049 O HIS A 69 71.082 -4.971 20.722 1.00 0.00 O ATOM 1050 CB HIS A 69 68.401 -3.797 19.921 1.00 0.00 C ATOM 1051 CG HIS A 69 67.829 -5.166 20.169 1.00 0.00 C ATOM 1052 ND1 HIS A 69 68.088 -6.234 19.326 1.00 0.00 N ATOM 1053 CD2 HIS A 69 67.004 -5.654 21.154 1.00 0.00 C ATOM 1054 CE1 HIS A 69 67.431 -7.303 19.813 1.00 0.00 C ATOM 1055 NE2 HIS A 69 66.755 -7.003 20.927 1.00 0.00 N ATOM 0 H HIS A 69 70.172 -2.072 19.695 1.00 0.00 H new ATOM 0 HA HIS A 69 68.696 -3.116 21.944 1.00 0.00 H new ATOM 0 HB2 HIS A 69 67.596 -3.071 19.807 1.00 0.00 H new ATOM 0 HB3 HIS A 69 68.967 -3.793 18.990 1.00 0.00 H new ATOM 0 HD2 HIS A 69 66.610 -5.078 21.978 1.00 0.00 H new ATOM 0 HE1 HIS A 69 67.448 -8.283 19.360 1.00 0.00 H new ATOM 0 HE2 HIS A 69 66.180 -7.630 21.490 1.00 0.00 H new ATOM 1063 N HIS A 70 69.932 -5.143 22.652 1.00 0.00 N ATOM 1064 CA HIS A 70 70.709 -6.281 23.139 1.00 0.00 C ATOM 1065 C HIS A 70 70.372 -7.543 22.346 1.00 0.00 C ATOM 1066 O HIS A 70 69.201 -7.842 22.111 1.00 0.00 O ATOM 1067 CB HIS A 70 70.406 -6.515 24.619 1.00 0.00 C ATOM 1068 CG HIS A 70 70.932 -5.358 25.424 1.00 0.00 C ATOM 1069 ND1 HIS A 70 70.272 -4.142 25.481 1.00 0.00 N ATOM 1070 CD2 HIS A 70 72.054 -5.214 26.203 1.00 0.00 C ATOM 1071 CE1 HIS A 70 70.996 -3.326 26.273 1.00 0.00 C ATOM 1072 NE2 HIS A 70 72.091 -3.933 26.737 1.00 0.00 N ATOM 0 H HIS A 70 69.195 -4.832 23.285 1.00 0.00 H new ATOM 0 HA HIS A 70 71.768 -6.058 23.010 1.00 0.00 H new ATOM 0 HB2 HIS A 70 69.332 -6.619 24.770 1.00 0.00 H new ATOM 0 HB3 HIS A 70 70.866 -7.445 24.954 1.00 0.00 H new ATOM 0 HD2 HIS A 70 72.795 -5.981 26.374 1.00 0.00 H new ATOM 0 HE1 HIS A 70 70.724 -2.307 26.504 1.00 0.00 H new ATOM 0 HE2 HIS A 70 72.803 -3.540 27.352 1.00 0.00 H new