USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 338 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 33 CYS SG : rot -64:sc= -3.89! USER MOD Set 1.2: A 35 HIS : no HD1:sc= -3.14! C(o=-10!,f=-11!) USER MOD Set 1.3: A 37 CYS SG : rot -43:sc= 0.235 USER MOD Set 1.4: A 49 CYS SG : rot 24:sc= -0.595 USER MOD Set 1.5: A 51 MET CE :methyl -123:sc= -1.87 (180deg=-1.54) USER MOD Set 1.6: A 52 CYS SG : rot -64:sc= -0.817 USER MOD Set 2.1: A 18 CYS SG : rot 159:sc= 1.03 USER MOD Set 2.2: A 21 CYS SG : rot -51:sc= 1.06 USER MOD Set 2.3: A 39 CYS SG : rot 127:sc= -1.01 USER MOD Set 2.4: A 42 CYS SG : rot 119:sc= 0.0988 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -0.207 K(o=-0.21,f=-1.5!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.866 X(o=-0.87,f=-1.4) USER MOD Single : A 36 THR OG1 : rot 55:sc= 0.145 USER MOD Single : A 44 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0138) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 GLN : amide:sc= -0.0166 X(o=-0.017,f=0) USER MOD Single : A 48 GLN : amide:sc= -0.0575 X(o=-0.058,f=0) USER MOD Single : A 54 GLN : amide:sc= -0.396 K(o=-0.4,f=-1.4) USER MOD Single : A 57 GLN : amide:sc= -0.632 X(o=-0.63,f=-0.62) USER MOD Single : A 59 SER OG : rot -150:sc= -1.05 USER MOD ----------------------------------------------------------------- ATOM 211 N CYS A 18 -4.189 -5.892 4.578 1.00 0.00 N ATOM 212 CA CYS A 18 -3.812 -4.639 5.221 1.00 0.00 C ATOM 213 C CYS A 18 -3.733 -4.806 6.736 1.00 0.00 C ATOM 214 O CYS A 18 -4.459 -5.610 7.322 1.00 0.00 O ATOM 215 CB CYS A 18 -4.818 -3.540 4.871 1.00 0.00 C ATOM 216 SG CYS A 18 -4.393 -1.901 5.541 1.00 0.00 S ATOM 0 HA CYS A 18 -2.827 -4.353 4.853 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.898 -3.468 3.786 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.800 -3.829 5.244 1.00 0.00 H new ATOM 0 HG CYS A 18 -5.015 -0.981 4.865 1.00 0.00 H new ATOM 221 N VAL A 19 -2.845 -4.043 7.364 1.00 0.00 N ATOM 222 CA VAL A 19 -2.670 -4.104 8.811 1.00 0.00 C ATOM 223 C VAL A 19 -3.271 -2.879 9.489 1.00 0.00 C ATOM 224 O VAL A 19 -3.768 -2.959 10.613 1.00 0.00 O ATOM 225 CB VAL A 19 -1.182 -4.212 9.192 1.00 0.00 C ATOM 226 CG1 VAL A 19 -0.524 -5.368 8.457 1.00 0.00 C ATOM 227 CG2 VAL A 19 -0.462 -2.904 8.899 1.00 0.00 C ATOM 0 H VAL A 19 -2.235 -3.375 6.894 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.191 -4.997 9.156 1.00 0.00 H new ATOM 0 HB VAL A 19 -1.112 -4.408 10.262 1.00 0.00 H new ATOM 0 HG11 VAL A 19 0.527 -5.428 8.740 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -1.024 -6.299 8.722 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.602 -5.207 7.382 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.589 -2.997 9.174 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.540 -2.676 7.836 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.918 -2.100 9.477 1.00 0.00 H new ATOM 237 N VAL A 20 -3.222 -1.743 8.799 1.00 0.00 N ATOM 238 CA VAL A 20 -3.763 -0.499 9.335 1.00 0.00 C ATOM 239 C VAL A 20 -5.264 -0.612 9.577 1.00 0.00 C ATOM 240 O VAL A 20 -5.751 -0.328 10.673 1.00 0.00 O ATOM 241 CB VAL A 20 -3.495 0.683 8.386 1.00 0.00 C ATOM 242 CG1 VAL A 20 -4.141 1.953 8.920 1.00 0.00 C ATOM 243 CG2 VAL A 20 -1.999 0.879 8.189 1.00 0.00 C ATOM 0 H VAL A 20 -2.813 -1.659 7.868 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.258 -0.316 10.283 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.940 0.457 7.417 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.941 2.778 8.236 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.218 1.805 9.006 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -3.728 2.187 9.901 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -1.828 1.719 7.515 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -1.529 1.084 9.151 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -1.567 -0.025 7.759 1.00 0.00 H new ATOM 253 N CYS A 21 -5.994 -1.030 8.549 1.00 0.00 N ATOM 254 CA CYS A 21 -7.441 -1.181 8.648 1.00 0.00 C ATOM 255 C CYS A 21 -7.832 -2.655 8.703 1.00 0.00 C ATOM 256 O CYS A 21 -8.755 -3.036 9.421 1.00 0.00 O ATOM 257 CB CYS A 21 -8.128 -0.503 7.461 1.00 0.00 C ATOM 258 SG CYS A 21 -7.909 -1.377 5.878 1.00 0.00 S ATOM 0 H CYS A 21 -5.607 -1.271 7.636 1.00 0.00 H new ATOM 0 HA CYS A 21 -7.769 -0.702 9.571 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -9.194 -0.417 7.672 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.740 0.511 7.361 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.647 -1.624 5.690 1.00 0.00 H new ATOM 263 N GLN A 22 -7.121 -3.478 7.937 1.00 0.00 N ATOM 264 CA GLN A 22 -7.394 -4.910 7.898 1.00 0.00 C ATOM 265 C GLN A 22 -8.807 -5.182 7.392 1.00 0.00 C ATOM 266 O GLN A 22 -9.538 -5.986 7.966 1.00 0.00 O ATOM 267 CB GLN A 22 -7.211 -5.523 9.288 1.00 0.00 C ATOM 268 CG GLN A 22 -5.834 -5.282 9.884 1.00 0.00 C ATOM 269 CD GLN A 22 -5.832 -5.356 11.398 1.00 0.00 C ATOM 270 OE1 GLN A 22 -6.340 -4.463 12.076 1.00 0.00 O ATOM 271 NE2 GLN A 22 -5.258 -6.426 11.937 1.00 0.00 N ATOM 0 H GLN A 22 -6.353 -3.178 7.336 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.686 -5.370 7.209 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -7.965 -5.112 9.959 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.389 -6.597 9.228 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.136 -6.020 9.487 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -5.474 -4.302 9.572 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -4.849 -7.142 11.337 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.226 -6.531 12.951 1.00 0.00 H new ATOM 280 N ASN A 23 -9.182 -4.504 6.311 1.00 0.00 N ATOM 281 CA ASN A 23 -10.508 -4.672 5.728 1.00 0.00 C ATOM 282 C ASN A 23 -10.419 -4.827 4.212 1.00 0.00 C ATOM 283 O ASN A 23 -11.118 -5.648 3.620 1.00 0.00 O ATOM 284 CB ASN A 23 -11.397 -3.477 6.077 1.00 0.00 C ATOM 285 CG ASN A 23 -12.861 -3.737 5.775 1.00 0.00 C ATOM 286 OD1 ASN A 23 -13.226 -4.055 4.643 1.00 0.00 O ATOM 287 ND2 ASN A 23 -13.707 -3.603 6.790 1.00 0.00 N ATOM 0 H ASN A 23 -8.587 -3.835 5.822 1.00 0.00 H new ATOM 0 HA ASN A 23 -10.949 -5.578 6.144 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -11.284 -3.240 7.135 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -11.063 -2.603 5.517 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -14.704 -3.765 6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -13.360 -3.338 7.712 1.00 0.00 H new ATOM 294 N GLY A 24 -9.554 -4.032 3.591 1.00 0.00 N ATOM 295 CA GLY A 24 -9.389 -4.097 2.150 1.00 0.00 C ATOM 296 C GLY A 24 -8.180 -4.916 1.741 1.00 0.00 C ATOM 297 O GLY A 24 -7.402 -5.354 2.588 1.00 0.00 O ATOM 0 H GLY A 24 -8.964 -3.344 4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.285 -4.529 1.704 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -9.291 -3.087 1.753 1.00 0.00 H new ATOM 301 N THR A 25 -8.024 -5.126 0.438 1.00 0.00 N ATOM 302 CA THR A 25 -6.904 -5.902 -0.082 1.00 0.00 C ATOM 303 C THR A 25 -5.756 -4.992 -0.506 1.00 0.00 C ATOM 304 O THR A 25 -5.891 -4.203 -1.441 1.00 0.00 O ATOM 305 CB THR A 25 -7.329 -6.767 -1.282 1.00 0.00 C ATOM 306 OG1 THR A 25 -8.301 -7.735 -0.868 1.00 0.00 O ATOM 307 CG2 THR A 25 -6.129 -7.476 -1.891 1.00 0.00 C ATOM 0 H THR A 25 -8.659 -4.770 -0.277 1.00 0.00 H new ATOM 0 HA THR A 25 -6.569 -6.554 0.725 1.00 0.00 H new ATOM 0 HB THR A 25 -7.766 -6.113 -2.036 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.568 -8.280 -1.637 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.455 -8.081 -2.737 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.404 -6.737 -2.231 1.00 0.00 H new ATOM 0 HG23 THR A 25 -5.667 -8.119 -1.142 1.00 0.00 H new ATOM 315 N VAL A 26 -4.627 -5.110 0.184 1.00 0.00 N ATOM 316 CA VAL A 26 -3.454 -4.301 -0.123 1.00 0.00 C ATOM 317 C VAL A 26 -2.928 -4.604 -1.521 1.00 0.00 C ATOM 318 O VAL A 26 -2.445 -5.704 -1.787 1.00 0.00 O ATOM 319 CB VAL A 26 -2.328 -4.533 0.900 1.00 0.00 C ATOM 320 CG1 VAL A 26 -2.722 -3.984 2.263 1.00 0.00 C ATOM 321 CG2 VAL A 26 -1.988 -6.013 0.991 1.00 0.00 C ATOM 0 H VAL A 26 -4.500 -5.759 0.961 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.768 -3.258 -0.075 1.00 0.00 H new ATOM 0 HB VAL A 26 -1.440 -3.999 0.563 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.913 -4.157 2.973 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.911 -2.914 2.183 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.624 -4.487 2.611 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.190 -6.159 1.719 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.871 -6.571 1.304 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -1.659 -6.371 0.016 1.00 0.00 H new ATOM 331 N ASN A 27 -3.025 -3.622 -2.411 1.00 0.00 N ATOM 332 CA ASN A 27 -2.557 -3.784 -3.782 1.00 0.00 C ATOM 333 C ASN A 27 -1.467 -2.768 -4.110 1.00 0.00 C ATOM 334 O ASN A 27 -1.351 -2.313 -5.248 1.00 0.00 O ATOM 335 CB ASN A 27 -3.723 -3.631 -4.762 1.00 0.00 C ATOM 336 CG ASN A 27 -3.385 -4.145 -6.148 1.00 0.00 C ATOM 337 OD1 ASN A 27 -2.989 -5.299 -6.315 1.00 0.00 O ATOM 338 ND2 ASN A 27 -3.540 -3.288 -7.151 1.00 0.00 N ATOM 0 H ASN A 27 -3.424 -2.706 -2.207 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.137 -4.785 -3.879 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.589 -4.170 -4.379 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.005 -2.580 -4.826 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.328 -3.577 -8.106 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.871 -2.341 -6.966 1.00 0.00 H new ATOM 345 N TRP A 28 -0.672 -2.419 -3.105 1.00 0.00 N ATOM 346 CA TRP A 28 0.410 -1.457 -3.286 1.00 0.00 C ATOM 347 C TRP A 28 1.636 -1.857 -2.474 1.00 0.00 C ATOM 348 O TRP A 28 1.519 -2.285 -1.326 1.00 0.00 O ATOM 349 CB TRP A 28 -0.052 -0.056 -2.879 1.00 0.00 C ATOM 350 CG TRP A 28 -1.033 0.548 -3.838 1.00 0.00 C ATOM 351 CD1 TRP A 28 -2.391 0.409 -3.819 1.00 0.00 C ATOM 352 CD2 TRP A 28 -0.730 1.386 -4.959 1.00 0.00 C ATOM 353 NE1 TRP A 28 -2.950 1.109 -4.859 1.00 0.00 N ATOM 354 CE2 TRP A 28 -1.953 1.718 -5.573 1.00 0.00 C ATOM 355 CE3 TRP A 28 0.455 1.891 -5.502 1.00 0.00 C ATOM 356 CZ2 TRP A 28 -2.023 2.529 -6.703 1.00 0.00 C ATOM 357 CZ3 TRP A 28 0.384 2.695 -6.623 1.00 0.00 C ATOM 358 CH2 TRP A 28 -0.847 3.009 -7.213 1.00 0.00 C ATOM 0 H TRP A 28 -0.756 -2.787 -2.157 1.00 0.00 H new ATOM 0 HA TRP A 28 0.683 -1.450 -4.341 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.505 -0.104 -1.889 1.00 0.00 H new ATOM 0 HB3 TRP A 28 0.817 0.597 -2.800 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.944 -0.167 -3.092 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.947 1.166 -5.066 1.00 0.00 H new ATOM 0 HE3 TRP A 28 1.409 1.657 -5.053 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.971 2.770 -7.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 1.294 3.088 -7.052 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.869 3.642 -8.088 1.00 0.00 H new ATOM 369 N VAL A 29 2.812 -1.716 -3.077 1.00 0.00 N ATOM 370 CA VAL A 29 4.060 -2.062 -2.408 1.00 0.00 C ATOM 371 C VAL A 29 4.817 -0.811 -1.974 1.00 0.00 C ATOM 372 O VAL A 29 4.879 0.176 -2.707 1.00 0.00 O ATOM 373 CB VAL A 29 4.971 -2.906 -3.320 1.00 0.00 C ATOM 374 CG1 VAL A 29 4.244 -4.159 -3.785 1.00 0.00 C ATOM 375 CG2 VAL A 29 5.446 -2.084 -4.508 1.00 0.00 C ATOM 0 H VAL A 29 2.926 -1.365 -4.028 1.00 0.00 H new ATOM 0 HA VAL A 29 3.794 -2.648 -1.528 1.00 0.00 H new ATOM 0 HB VAL A 29 5.846 -3.212 -2.747 1.00 0.00 H new ATOM 0 HG11 VAL A 29 4.902 -4.744 -4.428 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.958 -4.756 -2.919 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.350 -3.876 -4.341 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.088 -2.697 -5.141 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.585 -1.746 -5.084 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.006 -1.219 -4.152 1.00 0.00 H new ATOM 385 N LEU A 30 5.389 -0.860 -0.777 1.00 0.00 N ATOM 386 CA LEU A 30 6.143 0.270 -0.243 1.00 0.00 C ATOM 387 C LEU A 30 7.643 0.057 -0.418 1.00 0.00 C ATOM 388 O LEU A 30 8.363 -0.199 0.549 1.00 0.00 O ATOM 389 CB LEU A 30 5.815 0.473 1.238 1.00 0.00 C ATOM 390 CG LEU A 30 4.331 0.571 1.589 1.00 0.00 C ATOM 391 CD1 LEU A 30 4.144 0.682 3.094 1.00 0.00 C ATOM 392 CD2 LEU A 30 3.691 1.757 0.881 1.00 0.00 C ATOM 0 H LEU A 30 5.346 -1.669 -0.157 1.00 0.00 H new ATOM 0 HA LEU A 30 5.855 1.162 -0.799 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.247 -0.354 1.802 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.309 1.383 1.577 1.00 0.00 H new ATOM 0 HG LEU A 30 3.837 -0.339 1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.081 0.751 3.324 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.564 -0.199 3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.653 1.574 3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.634 1.810 1.143 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.188 2.677 1.189 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.791 1.634 -0.197 1.00 0.00 H new ATOM 404 N LEU A 31 8.110 0.162 -1.657 1.00 0.00 N ATOM 405 CA LEU A 31 9.526 -0.017 -1.960 1.00 0.00 C ATOM 406 C LEU A 31 10.373 1.023 -1.236 1.00 0.00 C ATOM 407 O LEU A 31 9.898 2.096 -0.862 1.00 0.00 O ATOM 408 CB LEU A 31 9.760 0.077 -3.469 1.00 0.00 C ATOM 409 CG LEU A 31 9.378 -1.158 -4.286 1.00 0.00 C ATOM 410 CD1 LEU A 31 8.891 -0.752 -5.669 1.00 0.00 C ATOM 411 CD2 LEU A 31 10.557 -2.113 -4.392 1.00 0.00 C ATOM 0 H LEU A 31 7.529 0.370 -2.469 1.00 0.00 H new ATOM 0 HA LEU A 31 9.825 -1.006 -1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.198 0.929 -3.851 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.815 0.289 -3.640 1.00 0.00 H new ATOM 0 HG LEU A 31 8.565 -1.673 -3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.623 -1.643 -6.237 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.017 -0.107 -5.572 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.683 -0.214 -6.190 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.267 -2.986 -4.977 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.390 -1.609 -4.881 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.860 -2.429 -3.394 1.00 0.00 H new ATOM 423 N PRO A 32 11.660 0.703 -1.034 1.00 0.00 N ATOM 424 CA PRO A 32 12.236 -0.572 -1.474 1.00 0.00 C ATOM 425 C PRO A 32 11.712 -1.754 -0.667 1.00 0.00 C ATOM 426 O PRO A 32 11.368 -2.796 -1.225 1.00 0.00 O ATOM 427 CB PRO A 32 13.736 -0.384 -1.236 1.00 0.00 C ATOM 428 CG PRO A 32 13.823 0.638 -0.155 1.00 0.00 C ATOM 429 CD PRO A 32 12.650 1.559 -0.361 1.00 0.00 C ATOM 0 HA PRO A 32 11.980 -0.800 -2.509 1.00 0.00 H new ATOM 0 HB2 PRO A 32 14.209 -1.319 -0.936 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.241 -0.047 -2.141 1.00 0.00 H new ATOM 0 HG2 PRO A 32 13.784 0.170 0.829 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.764 1.186 -0.210 1.00 0.00 H new ATOM 0 HD2 PRO A 32 12.271 1.945 0.585 1.00 0.00 H new ATOM 0 HD3 PRO A 32 12.918 2.421 -0.972 1.00 0.00 H new ATOM 437 N CYS A 33 11.655 -1.586 0.650 1.00 0.00 N ATOM 438 CA CYS A 33 11.173 -2.640 1.536 1.00 0.00 C ATOM 439 C CYS A 33 10.145 -3.518 0.827 1.00 0.00 C ATOM 440 O CYS A 33 10.149 -4.739 0.976 1.00 0.00 O ATOM 441 CB CYS A 33 10.559 -2.033 2.798 1.00 0.00 C ATOM 442 SG CYS A 33 8.748 -1.849 2.730 1.00 0.00 S ATOM 0 H CYS A 33 11.937 -0.730 1.128 1.00 0.00 H new ATOM 0 HA CYS A 33 12.023 -3.261 1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 33 10.818 -2.659 3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 33 11.007 -1.055 2.972 1.00 0.00 H new ATOM 0 HG CYS A 33 8.433 -0.998 1.799 1.00 0.00 H new ATOM 447 N ARG A 34 9.264 -2.884 0.059 1.00 0.00 N ATOM 448 CA ARG A 34 8.229 -3.607 -0.671 1.00 0.00 C ATOM 449 C ARG A 34 7.286 -4.325 0.290 1.00 0.00 C ATOM 450 O ARG A 34 7.086 -5.536 0.191 1.00 0.00 O ATOM 451 CB ARG A 34 8.862 -4.616 -1.631 1.00 0.00 C ATOM 452 CG ARG A 34 7.847 -5.440 -2.406 1.00 0.00 C ATOM 453 CD ARG A 34 8.414 -5.919 -3.733 1.00 0.00 C ATOM 454 NE ARG A 34 9.058 -7.224 -3.613 1.00 0.00 N ATOM 455 CZ ARG A 34 9.999 -7.658 -4.443 1.00 0.00 C ATOM 456 NH1 ARG A 34 10.405 -6.894 -5.448 1.00 0.00 N ATOM 457 NH2 ARG A 34 10.538 -8.857 -4.269 1.00 0.00 N ATOM 0 H ARG A 34 9.246 -1.873 -0.074 1.00 0.00 H new ATOM 0 HA ARG A 34 7.652 -2.882 -1.245 1.00 0.00 H new ATOM 0 HB2 ARG A 34 9.499 -4.083 -2.337 1.00 0.00 H new ATOM 0 HB3 ARG A 34 9.507 -5.288 -1.065 1.00 0.00 H new ATOM 0 HG2 ARG A 34 7.542 -6.299 -1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.953 -4.843 -2.586 1.00 0.00 H new ATOM 0 HD2 ARG A 34 7.613 -5.976 -4.470 1.00 0.00 H new ATOM 0 HD3 ARG A 34 9.136 -5.191 -4.103 1.00 0.00 H new ATOM 0 HE ARG A 34 8.769 -7.836 -2.850 1.00 0.00 H new ATOM 0 HH11 ARG A 34 9.994 -5.970 -5.585 1.00 0.00 H new ATOM 0 HH12 ARG A 34 11.128 -7.230 -6.084 1.00 0.00 H new ATOM 0 HH21 ARG A 34 10.230 -9.447 -3.497 1.00 0.00 H new ATOM 0 HH22 ARG A 34 11.261 -9.189 -4.908 1.00 0.00 H new ATOM 471 N HIS A 35 6.710 -3.570 1.221 1.00 0.00 N ATOM 472 CA HIS A 35 5.789 -4.134 2.199 1.00 0.00 C ATOM 473 C HIS A 35 4.351 -3.724 1.893 1.00 0.00 C ATOM 474 O HIS A 35 3.975 -2.564 2.067 1.00 0.00 O ATOM 475 CB HIS A 35 6.170 -3.683 3.609 1.00 0.00 C ATOM 476 CG HIS A 35 7.491 -4.217 4.073 1.00 0.00 C ATOM 477 ND1 HIS A 35 8.065 -3.864 5.275 1.00 0.00 N ATOM 478 CD2 HIS A 35 8.350 -5.083 3.487 1.00 0.00 C ATOM 479 CE1 HIS A 35 9.221 -4.490 5.409 1.00 0.00 C ATOM 480 NE2 HIS A 35 9.417 -5.236 4.338 1.00 0.00 N ATOM 0 H HIS A 35 6.866 -2.567 1.318 1.00 0.00 H new ATOM 0 HA HIS A 35 5.858 -5.220 2.141 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.197 -2.594 3.638 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.394 -4.001 4.305 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.221 -5.564 2.529 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.891 -4.406 6.252 1.00 0.00 H new ATOM 0 HE2 HIS A 35 10.229 -5.830 4.170 1.00 0.00 H new ATOM 488 N THR A 36 3.552 -4.682 1.434 1.00 0.00 N ATOM 489 CA THR A 36 2.158 -4.420 1.101 1.00 0.00 C ATOM 490 C THR A 36 1.284 -4.424 2.350 1.00 0.00 C ATOM 491 O THR A 36 0.603 -5.409 2.640 1.00 0.00 O ATOM 492 CB THR A 36 1.613 -5.460 0.104 1.00 0.00 C ATOM 493 OG1 THR A 36 1.968 -6.781 0.531 1.00 0.00 O ATOM 494 CG2 THR A 36 2.160 -5.209 -1.293 1.00 0.00 C ATOM 0 H THR A 36 3.847 -5.647 1.284 1.00 0.00 H new ATOM 0 HA THR A 36 2.124 -3.433 0.640 1.00 0.00 H new ATOM 0 HB THR A 36 0.527 -5.368 0.074 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.651 -6.925 1.447 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.761 -5.956 -1.980 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.864 -4.215 -1.627 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.248 -5.277 -1.275 1.00 0.00 H new ATOM 502 N CYS A 37 1.307 -3.318 3.086 1.00 0.00 N ATOM 503 CA CYS A 37 0.515 -3.195 4.305 1.00 0.00 C ATOM 504 C CYS A 37 -0.334 -1.929 4.276 1.00 0.00 C ATOM 505 O CYS A 37 -0.576 -1.307 5.312 1.00 0.00 O ATOM 506 CB CYS A 37 1.429 -3.183 5.532 1.00 0.00 C ATOM 507 SG CYS A 37 2.850 -2.075 5.382 1.00 0.00 S ATOM 0 H CYS A 37 1.865 -2.494 2.860 1.00 0.00 H new ATOM 0 HA CYS A 37 -0.151 -4.056 4.365 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.845 -2.891 6.404 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.789 -4.196 5.714 1.00 0.00 H new ATOM 0 HG CYS A 37 3.366 -2.189 4.194 1.00 0.00 H new ATOM 513 N LEU A 38 -0.782 -1.551 3.084 1.00 0.00 N ATOM 514 CA LEU A 38 -1.604 -0.357 2.919 1.00 0.00 C ATOM 515 C LEU A 38 -2.480 -0.467 1.675 1.00 0.00 C ATOM 516 O LEU A 38 -1.979 -0.588 0.558 1.00 0.00 O ATOM 517 CB LEU A 38 -0.718 0.887 2.825 1.00 0.00 C ATOM 518 CG LEU A 38 0.066 1.250 4.086 1.00 0.00 C ATOM 519 CD1 LEU A 38 1.018 2.402 3.810 1.00 0.00 C ATOM 520 CD2 LEU A 38 -0.885 1.602 5.222 1.00 0.00 C ATOM 0 H LEU A 38 -0.590 -2.054 2.218 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.252 -0.269 3.791 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -0.009 0.743 2.010 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -1.346 1.736 2.555 1.00 0.00 H new ATOM 0 HG LEU A 38 0.655 0.383 4.386 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.567 2.646 4.719 1.00 0.00 H new ATOM 0 HD12 LEU A 38 1.721 2.114 3.028 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.450 3.273 3.484 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -0.310 1.858 6.112 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -1.501 2.453 4.931 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -1.526 0.747 5.438 1.00 0.00 H new ATOM 532 N CYS A 39 -3.793 -0.421 1.878 1.00 0.00 N ATOM 533 CA CYS A 39 -4.741 -0.513 0.774 1.00 0.00 C ATOM 534 C CYS A 39 -4.571 0.659 -0.188 1.00 0.00 C ATOM 535 O CYS A 39 -3.821 1.595 0.085 1.00 0.00 O ATOM 536 CB CYS A 39 -6.174 -0.548 1.307 1.00 0.00 C ATOM 537 SG CYS A 39 -6.473 -1.838 2.557 1.00 0.00 S ATOM 0 H CYS A 39 -4.224 -0.321 2.797 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.541 -1.437 0.231 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.413 0.424 1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -6.857 -0.702 0.472 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.995 -1.300 3.619 1.00 0.00 H new ATOM 542 N ASP A 40 -5.274 0.600 -1.313 1.00 0.00 N ATOM 543 CA ASP A 40 -5.204 1.657 -2.316 1.00 0.00 C ATOM 544 C ASP A 40 -5.449 3.023 -1.683 1.00 0.00 C ATOM 545 O ASP A 40 -5.138 4.057 -2.273 1.00 0.00 O ATOM 546 CB ASP A 40 -6.225 1.405 -3.427 1.00 0.00 C ATOM 547 CG ASP A 40 -6.013 0.071 -4.115 1.00 0.00 C ATOM 548 OD1 ASP A 40 -5.705 -0.915 -3.414 1.00 0.00 O ATOM 549 OD2 ASP A 40 -6.156 0.013 -5.354 1.00 0.00 O ATOM 0 H ASP A 40 -5.899 -0.169 -1.554 1.00 0.00 H new ATOM 0 HA ASP A 40 -4.203 1.650 -2.746 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.230 1.438 -3.007 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.161 2.205 -4.164 1.00 0.00 H new ATOM 554 N GLY A 41 -6.009 3.019 -0.477 1.00 0.00 N ATOM 555 CA GLY A 41 -6.288 4.264 0.215 1.00 0.00 C ATOM 556 C GLY A 41 -5.349 4.502 1.381 1.00 0.00 C ATOM 557 O GLY A 41 -4.919 5.630 1.622 1.00 0.00 O ATOM 0 H GLY A 41 -6.274 2.176 0.033 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -6.207 5.093 -0.488 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -7.316 4.253 0.577 1.00 0.00 H new ATOM 561 N CYS A 42 -5.032 3.436 2.109 1.00 0.00 N ATOM 562 CA CYS A 42 -4.141 3.533 3.259 1.00 0.00 C ATOM 563 C CYS A 42 -2.712 3.830 2.815 1.00 0.00 C ATOM 564 O CYS A 42 -1.882 4.271 3.610 1.00 0.00 O ATOM 565 CB CYS A 42 -4.176 2.235 4.068 1.00 0.00 C ATOM 566 SG CYS A 42 -5.853 1.588 4.365 1.00 0.00 S ATOM 0 H CYS A 42 -5.379 2.495 1.923 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.486 4.354 3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.593 1.477 3.544 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.688 2.405 5.028 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.964 0.409 3.830 1.00 0.00 H new ATOM 571 N VAL A 43 -2.431 3.586 1.539 1.00 0.00 N ATOM 572 CA VAL A 43 -1.104 3.830 0.987 1.00 0.00 C ATOM 573 C VAL A 43 -0.723 5.302 1.099 1.00 0.00 C ATOM 574 O VAL A 43 0.437 5.637 1.346 1.00 0.00 O ATOM 575 CB VAL A 43 -1.022 3.400 -0.490 1.00 0.00 C ATOM 576 CG1 VAL A 43 -1.952 4.250 -1.344 1.00 0.00 C ATOM 577 CG2 VAL A 43 0.410 3.493 -0.993 1.00 0.00 C ATOM 0 H VAL A 43 -3.106 3.219 0.868 1.00 0.00 H new ATOM 0 HA VAL A 43 -0.404 3.232 1.571 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.343 2.361 -0.567 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.882 3.933 -2.385 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.978 4.129 -0.996 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.663 5.298 -1.264 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.449 3.186 -2.038 1.00 0.00 H new ATOM 0 HG22 VAL A 43 0.761 4.521 -0.904 1.00 0.00 H new ATOM 0 HG23 VAL A 43 1.048 2.839 -0.398 1.00 0.00 H new ATOM 587 N LYS A 44 -1.706 6.177 0.919 1.00 0.00 N ATOM 588 CA LYS A 44 -1.475 7.615 1.002 1.00 0.00 C ATOM 589 C LYS A 44 -1.620 8.107 2.438 1.00 0.00 C ATOM 590 O LYS A 44 -1.195 9.213 2.771 1.00 0.00 O ATOM 591 CB LYS A 44 -2.455 8.361 0.094 1.00 0.00 C ATOM 592 CG LYS A 44 -3.866 8.431 0.649 1.00 0.00 C ATOM 593 CD LYS A 44 -4.589 9.683 0.180 1.00 0.00 C ATOM 594 CE LYS A 44 -6.091 9.569 0.386 1.00 0.00 C ATOM 595 NZ LYS A 44 -6.731 8.706 -0.645 1.00 0.00 N ATOM 0 H LYS A 44 -2.671 5.916 0.715 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.456 7.815 0.670 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.087 9.374 -0.069 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.480 7.871 -0.879 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.425 7.549 0.337 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.830 8.417 1.738 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.211 10.548 0.724 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -4.377 9.853 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.291 9.160 1.376 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -6.538 10.563 0.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -7.763 8.723 -0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -6.492 9.061 -1.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -6.386 7.730 -0.544 1.00 0.00 H new ATOM 609 N TYR A 45 -2.223 7.279 3.284 1.00 0.00 N ATOM 610 CA TYR A 45 -2.424 7.631 4.685 1.00 0.00 C ATOM 611 C TYR A 45 -1.088 7.813 5.399 1.00 0.00 C ATOM 612 O TYR A 45 -0.945 8.680 6.260 1.00 0.00 O ATOM 613 CB TYR A 45 -3.250 6.552 5.390 1.00 0.00 C ATOM 614 CG TYR A 45 -4.743 6.762 5.276 1.00 0.00 C ATOM 615 CD1 TYR A 45 -5.316 7.181 4.082 1.00 0.00 C ATOM 616 CD2 TYR A 45 -5.579 6.542 6.362 1.00 0.00 C ATOM 617 CE1 TYR A 45 -6.679 7.374 3.973 1.00 0.00 C ATOM 618 CE2 TYR A 45 -6.945 6.731 6.263 1.00 0.00 C ATOM 619 CZ TYR A 45 -7.489 7.147 5.066 1.00 0.00 C ATOM 620 OH TYR A 45 -8.848 7.338 4.963 1.00 0.00 O ATOM 0 H TYR A 45 -2.581 6.360 3.024 1.00 0.00 H new ATOM 0 HA TYR A 45 -2.966 8.576 4.722 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -2.995 5.579 4.970 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -2.975 6.526 6.444 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.685 7.359 3.224 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.155 6.217 7.301 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -7.108 7.701 3.037 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.582 6.554 7.117 1.00 0.00 H new ATOM 0 HH TYR A 45 -9.273 7.133 5.822 1.00 0.00 H new ATOM 630 N PHE A 46 -0.112 6.988 5.033 1.00 0.00 N ATOM 631 CA PHE A 46 1.212 7.056 5.638 1.00 0.00 C ATOM 632 C PHE A 46 2.299 7.062 4.567 1.00 0.00 C ATOM 633 O PHE A 46 2.480 6.080 3.846 1.00 0.00 O ATOM 634 CB PHE A 46 1.424 5.875 6.588 1.00 0.00 C ATOM 635 CG PHE A 46 0.167 5.430 7.280 1.00 0.00 C ATOM 636 CD1 PHE A 46 -0.857 4.829 6.565 1.00 0.00 C ATOM 637 CD2 PHE A 46 0.010 5.613 8.644 1.00 0.00 C ATOM 638 CE1 PHE A 46 -2.014 4.420 7.200 1.00 0.00 C ATOM 639 CE2 PHE A 46 -1.146 5.204 9.284 1.00 0.00 C ATOM 640 CZ PHE A 46 -2.159 4.606 8.560 1.00 0.00 C ATOM 0 H PHE A 46 -0.214 6.265 4.321 1.00 0.00 H new ATOM 0 HA PHE A 46 1.278 7.985 6.204 1.00 0.00 H new ATOM 0 HB2 PHE A 46 1.837 5.037 6.027 1.00 0.00 H new ATOM 0 HB3 PHE A 46 2.164 6.151 7.339 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.749 4.679 5.501 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.799 6.080 9.214 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -2.806 3.954 6.632 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.256 5.352 10.348 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.062 4.285 9.057 1.00 0.00 H new ATOM 650 N GLN A 47 3.020 8.174 4.469 1.00 0.00 N ATOM 651 CA GLN A 47 4.088 8.309 3.487 1.00 0.00 C ATOM 652 C GLN A 47 5.214 7.318 3.767 1.00 0.00 C ATOM 653 O GLN A 47 6.078 7.093 2.920 1.00 0.00 O ATOM 654 CB GLN A 47 4.637 9.736 3.490 1.00 0.00 C ATOM 655 CG GLN A 47 3.580 10.794 3.215 1.00 0.00 C ATOM 656 CD GLN A 47 4.176 12.172 3.000 1.00 0.00 C ATOM 657 OE1 GLN A 47 3.911 13.102 3.763 1.00 0.00 O ATOM 658 NE2 GLN A 47 4.986 12.310 1.956 1.00 0.00 N ATOM 0 H GLN A 47 2.883 8.995 5.059 1.00 0.00 H new ATOM 0 HA GLN A 47 3.672 8.090 2.504 1.00 0.00 H new ATOM 0 HB2 GLN A 47 5.098 9.937 4.457 1.00 0.00 H new ATOM 0 HB3 GLN A 47 5.423 9.816 2.739 1.00 0.00 H new ATOM 0 HG2 GLN A 47 3.006 10.509 2.333 1.00 0.00 H new ATOM 0 HG3 GLN A 47 2.882 10.831 4.051 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.178 11.512 1.350 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.416 13.214 1.760 1.00 0.00 H new ATOM 667 N GLN A 48 5.195 6.731 4.959 1.00 0.00 N ATOM 668 CA GLN A 48 6.216 5.766 5.350 1.00 0.00 C ATOM 669 C GLN A 48 5.586 4.426 5.717 1.00 0.00 C ATOM 670 O GLN A 48 4.390 4.348 5.999 1.00 0.00 O ATOM 671 CB GLN A 48 7.028 6.301 6.530 1.00 0.00 C ATOM 672 CG GLN A 48 8.021 7.386 6.144 1.00 0.00 C ATOM 673 CD GLN A 48 8.955 7.754 7.279 1.00 0.00 C ATOM 674 OE1 GLN A 48 9.013 8.909 7.702 1.00 0.00 O ATOM 675 NE2 GLN A 48 9.694 6.771 7.781 1.00 0.00 N ATOM 0 H GLN A 48 4.485 6.906 5.670 1.00 0.00 H new ATOM 0 HA GLN A 48 6.881 5.614 4.500 1.00 0.00 H new ATOM 0 HB2 GLN A 48 6.344 6.697 7.281 1.00 0.00 H new ATOM 0 HB3 GLN A 48 7.567 5.475 6.993 1.00 0.00 H new ATOM 0 HG2 GLN A 48 8.609 7.048 5.290 1.00 0.00 H new ATOM 0 HG3 GLN A 48 7.476 8.274 5.824 1.00 0.00 H new ATOM 0 HE21 GLN A 48 9.615 5.828 7.401 1.00 0.00 H new ATOM 0 HE22 GLN A 48 10.341 6.959 8.547 1.00 0.00 H new ATOM 684 N CYS A 49 6.398 3.375 5.710 1.00 0.00 N ATOM 685 CA CYS A 49 5.921 2.038 6.041 1.00 0.00 C ATOM 686 C CYS A 49 5.670 1.905 7.540 1.00 0.00 C ATOM 687 O CYS A 49 6.578 2.042 8.362 1.00 0.00 O ATOM 688 CB CYS A 49 6.935 0.985 5.588 1.00 0.00 C ATOM 689 SG CYS A 49 6.306 -0.724 5.641 1.00 0.00 S ATOM 0 H CYS A 49 7.390 3.423 5.479 1.00 0.00 H new ATOM 0 HA CYS A 49 4.979 1.876 5.517 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.250 1.214 4.570 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.821 1.054 6.219 1.00 0.00 H new ATOM 0 HG CYS A 49 5.008 -0.711 5.575 1.00 0.00 H new ATOM 694 N PRO A 50 4.409 1.633 7.908 1.00 0.00 N ATOM 695 CA PRO A 50 4.009 1.474 9.308 1.00 0.00 C ATOM 696 C PRO A 50 4.570 0.201 9.932 1.00 0.00 C ATOM 697 O PRO A 50 4.191 -0.177 11.041 1.00 0.00 O ATOM 698 CB PRO A 50 2.482 1.407 9.236 1.00 0.00 C ATOM 699 CG PRO A 50 2.189 0.906 7.863 1.00 0.00 C ATOM 700 CD PRO A 50 3.277 1.456 6.982 1.00 0.00 C ATOM 0 HA PRO A 50 4.385 2.284 9.933 1.00 0.00 H new ATOM 0 HB2 PRO A 50 2.079 0.738 9.996 1.00 0.00 H new ATOM 0 HB3 PRO A 50 2.034 2.387 9.404 1.00 0.00 H new ATOM 0 HG2 PRO A 50 2.180 -0.184 7.839 1.00 0.00 H new ATOM 0 HG3 PRO A 50 1.208 1.240 7.526 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.524 0.769 6.172 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.983 2.399 6.522 1.00 0.00 H new ATOM 708 N MET A 51 5.473 -0.456 9.212 1.00 0.00 N ATOM 709 CA MET A 51 6.087 -1.687 9.696 1.00 0.00 C ATOM 710 C MET A 51 7.591 -1.511 9.875 1.00 0.00 C ATOM 711 O MET A 51 8.115 -1.646 10.982 1.00 0.00 O ATOM 712 CB MET A 51 5.808 -2.838 8.727 1.00 0.00 C ATOM 713 CG MET A 51 4.404 -3.408 8.847 1.00 0.00 C ATOM 714 SD MET A 51 4.288 -5.102 8.245 1.00 0.00 S ATOM 715 CE MET A 51 4.783 -4.890 6.537 1.00 0.00 C ATOM 0 H MET A 51 5.796 -0.157 8.292 1.00 0.00 H new ATOM 0 HA MET A 51 5.649 -1.924 10.666 1.00 0.00 H new ATOM 0 HB2 MET A 51 5.963 -2.488 7.706 1.00 0.00 H new ATOM 0 HB3 MET A 51 6.531 -3.634 8.904 1.00 0.00 H new ATOM 0 HG2 MET A 51 4.091 -3.375 9.891 1.00 0.00 H new ATOM 0 HG3 MET A 51 3.712 -2.779 8.287 1.00 0.00 H new ATOM 0 HE1 MET A 51 3.995 -5.261 5.881 1.00 0.00 H new ATOM 0 HE2 MET A 51 4.954 -3.832 6.336 1.00 0.00 H new ATOM 0 HE3 MET A 51 5.701 -5.448 6.352 1.00 0.00 H new ATOM 725 N CYS A 52 8.281 -1.209 8.781 1.00 0.00 N ATOM 726 CA CYS A 52 9.726 -1.015 8.816 1.00 0.00 C ATOM 727 C CYS A 52 10.073 0.467 8.922 1.00 0.00 C ATOM 728 O CYS A 52 11.206 0.828 9.240 1.00 0.00 O ATOM 729 CB CYS A 52 10.372 -1.613 7.565 1.00 0.00 C ATOM 730 SG CYS A 52 9.882 -0.795 6.011 1.00 0.00 S ATOM 0 H CYS A 52 7.863 -1.093 7.858 1.00 0.00 H new ATOM 0 HA CYS A 52 10.115 -1.525 9.697 1.00 0.00 H new ATOM 0 HB2 CYS A 52 11.456 -1.557 7.667 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.112 -2.670 7.505 1.00 0.00 H new ATOM 0 HG CYS A 52 8.607 -0.957 5.819 1.00 0.00 H new ATOM 735 N ARG A 53 9.090 1.320 8.655 1.00 0.00 N ATOM 736 CA ARG A 53 9.291 2.763 8.720 1.00 0.00 C ATOM 737 C ARG A 53 10.333 3.213 7.700 1.00 0.00 C ATOM 738 O ARG A 53 11.236 3.985 8.023 1.00 0.00 O ATOM 739 CB ARG A 53 9.725 3.175 10.126 1.00 0.00 C ATOM 740 CG ARG A 53 8.740 2.773 11.212 1.00 0.00 C ATOM 741 CD ARG A 53 7.556 3.726 11.270 1.00 0.00 C ATOM 742 NE ARG A 53 7.897 4.983 11.931 1.00 0.00 N ATOM 743 CZ ARG A 53 7.138 6.073 11.874 1.00 0.00 C ATOM 744 NH1 ARG A 53 6.002 6.058 11.191 1.00 0.00 N ATOM 745 NH2 ARG A 53 7.515 7.178 12.502 1.00 0.00 N ATOM 0 H ARG A 53 8.146 1.037 8.392 1.00 0.00 H new ATOM 0 HA ARG A 53 8.344 3.248 8.483 1.00 0.00 H new ATOM 0 HB2 ARG A 53 10.695 2.727 10.343 1.00 0.00 H new ATOM 0 HB3 ARG A 53 9.860 4.256 10.153 1.00 0.00 H new ATOM 0 HG2 ARG A 53 8.384 1.760 11.025 1.00 0.00 H new ATOM 0 HG3 ARG A 53 9.246 2.760 12.177 1.00 0.00 H new ATOM 0 HD2 ARG A 53 7.206 3.932 10.258 1.00 0.00 H new ATOM 0 HD3 ARG A 53 6.732 3.249 11.801 1.00 0.00 H new ATOM 0 HE ARG A 53 8.765 5.027 12.465 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.709 5.209 10.708 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.421 6.895 11.149 1.00 0.00 H new ATOM 0 HH21 ARG A 53 8.388 7.192 13.029 1.00 0.00 H new ATOM 0 HH22 ARG A 53 6.932 8.014 12.458 1.00 0.00 H new ATOM 759 N GLN A 54 10.202 2.723 6.472 1.00 0.00 N ATOM 760 CA GLN A 54 11.134 3.075 5.407 1.00 0.00 C ATOM 761 C GLN A 54 10.531 4.125 4.480 1.00 0.00 C ATOM 762 O GLN A 54 9.401 3.981 4.013 1.00 0.00 O ATOM 763 CB GLN A 54 11.517 1.829 4.604 1.00 0.00 C ATOM 764 CG GLN A 54 12.783 2.002 3.781 1.00 0.00 C ATOM 765 CD GLN A 54 13.960 2.475 4.611 1.00 0.00 C ATOM 766 OE1 GLN A 54 14.196 3.676 4.749 1.00 0.00 O ATOM 767 NE2 GLN A 54 14.707 1.531 5.172 1.00 0.00 N ATOM 0 H GLN A 54 9.461 2.082 6.190 1.00 0.00 H new ATOM 0 HA GLN A 54 12.030 3.494 5.866 1.00 0.00 H new ATOM 0 HB2 GLN A 54 11.651 0.992 5.289 1.00 0.00 H new ATOM 0 HB3 GLN A 54 10.694 1.568 3.939 1.00 0.00 H new ATOM 0 HG2 GLN A 54 13.036 1.054 3.307 1.00 0.00 H new ATOM 0 HG3 GLN A 54 12.596 2.719 2.981 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.476 0.547 5.032 1.00 0.00 H new ATOM 0 HE22 GLN A 54 15.512 1.790 5.743 1.00 0.00 H new ATOM 776 N PHE A 55 11.291 5.183 4.219 1.00 0.00 N ATOM 777 CA PHE A 55 10.832 6.259 3.349 1.00 0.00 C ATOM 778 C PHE A 55 10.358 5.709 2.006 1.00 0.00 C ATOM 779 O PHE A 55 11.158 5.228 1.202 1.00 0.00 O ATOM 780 CB PHE A 55 11.951 7.279 3.128 1.00 0.00 C ATOM 781 CG PHE A 55 11.783 8.091 1.876 1.00 0.00 C ATOM 782 CD1 PHE A 55 10.790 9.054 1.787 1.00 0.00 C ATOM 783 CD2 PHE A 55 12.619 7.893 0.789 1.00 0.00 C ATOM 784 CE1 PHE A 55 10.634 9.802 0.636 1.00 0.00 C ATOM 785 CE2 PHE A 55 12.467 8.640 -0.365 1.00 0.00 C ATOM 786 CZ PHE A 55 11.474 9.596 -0.441 1.00 0.00 C ATOM 0 H PHE A 55 12.228 5.318 4.598 1.00 0.00 H new ATOM 0 HA PHE A 55 9.992 6.752 3.837 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.993 7.952 3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.906 6.755 3.087 1.00 0.00 H new ATOM 0 HD1 PHE A 55 10.131 9.221 2.626 1.00 0.00 H new ATOM 0 HD2 PHE A 55 13.398 7.147 0.843 1.00 0.00 H new ATOM 0 HE1 PHE A 55 9.855 10.548 0.578 1.00 0.00 H new ATOM 0 HE2 PHE A 55 13.125 8.476 -1.206 1.00 0.00 H new ATOM 0 HZ PHE A 55 11.354 10.182 -1.341 1.00 0.00 H new ATOM 796 N VAL A 56 9.052 5.782 1.771 1.00 0.00 N ATOM 797 CA VAL A 56 8.471 5.292 0.527 1.00 0.00 C ATOM 798 C VAL A 56 8.892 6.158 -0.655 1.00 0.00 C ATOM 799 O VAL A 56 8.283 7.193 -0.926 1.00 0.00 O ATOM 800 CB VAL A 56 6.933 5.257 0.601 1.00 0.00 C ATOM 801 CG1 VAL A 56 6.346 4.741 -0.704 1.00 0.00 C ATOM 802 CG2 VAL A 56 6.476 4.404 1.776 1.00 0.00 C ATOM 0 H VAL A 56 8.376 6.176 2.426 1.00 0.00 H new ATOM 0 HA VAL A 56 8.844 4.278 0.382 1.00 0.00 H new ATOM 0 HB VAL A 56 6.571 6.273 0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.259 4.724 -0.632 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.645 5.397 -1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 56 6.713 3.733 -0.895 1.00 0.00 H new ATOM 0 HG21 VAL A 56 5.387 4.390 1.814 1.00 0.00 H new ATOM 0 HG22 VAL A 56 6.848 3.387 1.654 1.00 0.00 H new ATOM 0 HG23 VAL A 56 6.866 4.824 2.703 1.00 0.00 H new ATOM 812 N GLN A 57 9.936 5.727 -1.355 1.00 0.00 N ATOM 813 CA GLN A 57 10.439 6.465 -2.508 1.00 0.00 C ATOM 814 C GLN A 57 9.680 6.079 -3.773 1.00 0.00 C ATOM 815 O GLN A 57 9.561 6.877 -4.703 1.00 0.00 O ATOM 816 CB GLN A 57 11.935 6.201 -2.697 1.00 0.00 C ATOM 817 CG GLN A 57 12.234 4.987 -3.560 1.00 0.00 C ATOM 818 CD GLN A 57 13.706 4.863 -3.904 1.00 0.00 C ATOM 819 OE1 GLN A 57 14.216 5.578 -4.766 1.00 0.00 O ATOM 820 NE2 GLN A 57 14.397 3.953 -3.228 1.00 0.00 N ATOM 0 H GLN A 57 10.450 4.871 -1.144 1.00 0.00 H new ATOM 0 HA GLN A 57 10.285 7.528 -2.323 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.396 7.080 -3.148 1.00 0.00 H new ATOM 0 HB3 GLN A 57 12.398 6.064 -1.720 1.00 0.00 H new ATOM 0 HG2 GLN A 57 11.910 4.087 -3.038 1.00 0.00 H new ATOM 0 HG3 GLN A 57 11.654 5.049 -4.481 1.00 0.00 H new ATOM 0 HE21 GLN A 57 13.933 3.382 -2.522 1.00 0.00 H new ATOM 0 HE22 GLN A 57 15.392 3.825 -3.415 1.00 0.00 H new ATOM 829 N GLU A 58 9.169 4.853 -3.800 1.00 0.00 N ATOM 830 CA GLU A 58 8.422 4.363 -4.952 1.00 0.00 C ATOM 831 C GLU A 58 7.395 3.315 -4.531 1.00 0.00 C ATOM 832 O GLU A 58 7.651 2.504 -3.641 1.00 0.00 O ATOM 833 CB GLU A 58 9.375 3.767 -5.991 1.00 0.00 C ATOM 834 CG GLU A 58 10.487 2.926 -5.386 1.00 0.00 C ATOM 835 CD GLU A 58 11.747 2.932 -6.228 1.00 0.00 C ATOM 836 OE1 GLU A 58 12.407 3.990 -6.300 1.00 0.00 O ATOM 837 OE2 GLU A 58 12.076 1.879 -6.814 1.00 0.00 O ATOM 0 H GLU A 58 9.258 4.181 -3.038 1.00 0.00 H new ATOM 0 HA GLU A 58 7.894 5.208 -5.394 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.803 3.152 -6.686 1.00 0.00 H new ATOM 0 HB3 GLU A 58 9.818 4.576 -6.572 1.00 0.00 H new ATOM 0 HG2 GLU A 58 10.719 3.300 -4.389 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.138 1.900 -5.268 1.00 0.00 H new ATOM 844 N SER A 59 6.233 3.340 -5.176 1.00 0.00 N ATOM 845 CA SER A 59 5.166 2.397 -4.865 1.00 0.00 C ATOM 846 C SER A 59 4.341 2.080 -6.109 1.00 0.00 C ATOM 847 O SER A 59 3.787 2.976 -6.745 1.00 0.00 O ATOM 848 CB SER A 59 4.260 2.963 -3.769 1.00 0.00 C ATOM 849 OG SER A 59 4.979 3.161 -2.564 1.00 0.00 O ATOM 0 H SER A 59 6.007 4.003 -5.917 1.00 0.00 H new ATOM 0 HA SER A 59 5.623 1.474 -4.508 1.00 0.00 H new ATOM 0 HB2 SER A 59 3.831 3.909 -4.100 1.00 0.00 H new ATOM 0 HB3 SER A 59 3.428 2.281 -3.592 1.00 0.00 H new ATOM 0 HG SER A 59 4.374 3.053 -1.801 1.00 0.00 H new ATOM 855 N PHE A 60 4.265 0.798 -6.449 1.00 0.00 N ATOM 856 CA PHE A 60 3.511 0.362 -7.618 1.00 0.00 C ATOM 857 C PHE A 60 2.442 -0.656 -7.226 1.00 0.00 C ATOM 858 O PHE A 60 2.533 -1.294 -6.178 1.00 0.00 O ATOM 859 CB PHE A 60 4.450 -0.247 -8.662 1.00 0.00 C ATOM 860 CG PHE A 60 5.034 -1.566 -8.245 1.00 0.00 C ATOM 861 CD1 PHE A 60 4.236 -2.695 -8.154 1.00 0.00 C ATOM 862 CD2 PHE A 60 6.383 -1.678 -7.947 1.00 0.00 C ATOM 863 CE1 PHE A 60 4.771 -3.910 -7.771 1.00 0.00 C ATOM 864 CE2 PHE A 60 6.924 -2.891 -7.564 1.00 0.00 C ATOM 865 CZ PHE A 60 6.117 -4.008 -7.476 1.00 0.00 C ATOM 0 H PHE A 60 4.716 0.043 -5.932 1.00 0.00 H new ATOM 0 HA PHE A 60 3.020 1.235 -8.047 1.00 0.00 H new ATOM 0 HB2 PHE A 60 3.905 -0.379 -9.596 1.00 0.00 H new ATOM 0 HB3 PHE A 60 5.261 0.453 -8.862 1.00 0.00 H new ATOM 0 HD1 PHE A 60 3.183 -2.625 -8.385 1.00 0.00 H new ATOM 0 HD2 PHE A 60 7.019 -0.808 -8.015 1.00 0.00 H new ATOM 0 HE1 PHE A 60 4.138 -4.782 -7.702 1.00 0.00 H new ATOM 0 HE2 PHE A 60 7.977 -2.965 -7.334 1.00 0.00 H new ATOM 0 HZ PHE A 60 6.537 -4.957 -7.177 1.00 0.00 H new ATOM 875 N ALA A 61 1.430 -0.799 -8.075 1.00 0.00 N ATOM 876 CA ALA A 61 0.346 -1.737 -7.820 1.00 0.00 C ATOM 877 C ALA A 61 0.715 -3.143 -8.283 1.00 0.00 C ATOM 878 O ALA A 61 1.261 -3.326 -9.372 1.00 0.00 O ATOM 879 CB ALA A 61 -0.930 -1.271 -8.508 1.00 0.00 C ATOM 0 H ALA A 61 1.339 -0.276 -8.946 1.00 0.00 H new ATOM 0 HA ALA A 61 0.174 -1.770 -6.744 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -1.732 -1.982 -8.308 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -1.212 -0.290 -8.126 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -0.761 -1.207 -9.583 1.00 0.00 H new ATOM 885 N LEU A 62 0.415 -4.133 -7.450 1.00 0.00 N ATOM 886 CA LEU A 62 0.717 -5.523 -7.773 1.00 0.00 C ATOM 887 C LEU A 62 0.130 -5.906 -9.127 1.00 0.00 C ATOM 888 O LEU A 62 0.848 -6.350 -10.024 1.00 0.00 O ATOM 889 CB LEU A 62 0.169 -6.451 -6.687 1.00 0.00 C ATOM 890 CG LEU A 62 0.534 -6.087 -5.247 1.00 0.00 C ATOM 891 CD1 LEU A 62 -0.317 -6.876 -4.265 1.00 0.00 C ATOM 892 CD2 LEU A 62 2.014 -6.335 -4.993 1.00 0.00 C ATOM 0 H LEU A 62 -0.037 -3.999 -6.546 1.00 0.00 H new ATOM 0 HA LEU A 62 1.800 -5.632 -7.822 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.918 -6.474 -6.771 1.00 0.00 H new ATOM 0 HB3 LEU A 62 0.525 -7.462 -6.887 1.00 0.00 H new ATOM 0 HG LEU A 62 0.333 -5.026 -5.099 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.043 -6.604 -3.246 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.370 -6.648 -4.431 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.149 -7.943 -4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.256 -6.071 -3.964 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.240 -7.388 -5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.607 -5.724 -5.673 1.00 0.00 H new