USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 352 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 45 CYS SG : rot 4:sc= 2.22 USER MOD Set 1.2: A 48 CYS SG : rot -14:sc= -0.621 USER MOD Set 1.3: A 69 CYS SG : rot -25:sc= 0.71 USER MOD Set 1.4: A 72 CYS SG : rot -144:sc= -5.54 USER MOD Set 2.1: A 28 CYS SG : rot 40:sc= 0.691 USER MOD Set 2.2: A 31 CYS SG : rot -53:sc= 0.329 USER MOD Set 2.3: A 53 HIS : no HE2:sc= -0.84 K(o=-3.6,f=-4.1) USER MOD Set 2.4: A 56 CYS SG : rot -172:sc= -3.75! USER MOD Set 3.1: A 5 GLN : amide:sc= -1.04 X(o=-1,f=-1.2) USER MOD Set 3.2: A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -130:sc= 1.32 (180deg=-0.17) USER MOD Single : A 3 THR OG1 : rot 81:sc= -0.2 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 38:sc= 0.0305 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.168 X(o=-0.17,f=-0.046) USER MOD Single : A 47 MET CE :methyl -158:sc= 0 (180deg=-0.227) USER MOD Single : A 49 ASN : amide:sc= -0.0207 X(o=-0.021,f=-0.23) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= -0.0226 X(o=-0.023,f=-0.023) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=-0.00069) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.611 -1.712 9.373 1.00 0.00 N ATOM 2 CA ALA A 1 -0.910 -1.782 8.061 1.00 0.00 C ATOM 3 C ALA A 1 -0.821 -0.406 7.401 1.00 0.00 C ATOM 4 O ALA A 1 -1.816 0.316 7.321 1.00 0.00 O ATOM 5 CB ALA A 1 -1.620 -2.758 7.132 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.041 -2.194 10.097 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.744 -0.716 9.643 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.538 -2.177 9.296 1.00 0.00 H new ATOM 0 HA ALA A 1 0.104 -2.136 8.246 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.096 -2.798 6.177 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.628 -3.750 7.584 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.645 -2.425 6.969 1.00 0.00 H new ATOM 13 N ARG A 2 0.379 -0.051 6.932 1.00 0.00 N ATOM 14 CA ARG A 2 0.601 1.239 6.278 1.00 0.00 C ATOM 15 C ARG A 2 -0.225 1.350 4.997 1.00 0.00 C ATOM 16 O ARG A 2 -0.003 0.607 4.039 1.00 0.00 O ATOM 17 CB ARG A 2 2.088 1.424 5.956 1.00 0.00 C ATOM 18 CG ARG A 2 2.702 2.664 6.590 1.00 0.00 C ATOM 19 CD ARG A 2 3.666 2.307 7.717 1.00 0.00 C ATOM 20 NE ARG A 2 4.477 1.127 7.408 1.00 0.00 N ATOM 21 CZ ARG A 2 5.436 1.090 6.472 1.00 0.00 C ATOM 22 NH1 ARG A 2 5.735 2.180 5.764 1.00 0.00 N ATOM 23 NH2 ARG A 2 6.098 -0.039 6.254 1.00 0.00 N ATOM 0 H ARG A 2 1.210 -0.639 6.994 1.00 0.00 H new ATOM 0 HA ARG A 2 0.284 2.024 6.964 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.636 0.545 6.294 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.212 1.480 4.875 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.230 3.238 5.828 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.910 3.304 6.979 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.323 3.155 7.911 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.100 2.126 8.631 1.00 0.00 H new ATOM 0 HE ARG A 2 4.300 0.276 7.941 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.232 3.051 5.933 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.466 2.142 5.054 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.876 -0.873 6.797 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.829 -0.073 5.543 1.00 0.00 H new ATOM 37 N THR A 3 -1.181 2.282 4.989 1.00 0.00 N ATOM 38 CA THR A 3 -2.043 2.489 3.827 1.00 0.00 C ATOM 39 C THR A 3 -2.017 3.951 3.383 1.00 0.00 C ATOM 40 O THR A 3 -2.305 4.854 4.172 1.00 0.00 O ATOM 41 CB THR A 3 -3.486 2.067 4.140 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.513 0.973 5.045 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.278 1.665 2.913 1.00 0.00 C ATOM 0 H THR A 3 -1.376 2.904 5.774 1.00 0.00 H new ATOM 0 HA THR A 3 -1.661 1.870 3.015 1.00 0.00 H new ATOM 0 HB THR A 3 -3.948 2.952 4.578 1.00 0.00 H new ATOM 0 HG1 THR A 3 -3.391 1.302 5.960 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.287 1.379 3.209 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.327 2.505 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.790 0.821 2.425 1.00 0.00 H new ATOM 51 N LYS A 4 -1.677 4.175 2.113 1.00 0.00 N ATOM 52 CA LYS A 4 -1.620 5.525 1.555 1.00 0.00 C ATOM 53 C LYS A 4 -2.775 5.739 0.578 1.00 0.00 C ATOM 54 O LYS A 4 -2.981 4.932 -0.331 1.00 0.00 O ATOM 55 CB LYS A 4 -0.280 5.765 0.853 1.00 0.00 C ATOM 56 CG LYS A 4 0.369 7.093 1.216 1.00 0.00 C ATOM 57 CD LYS A 4 1.293 7.583 0.112 1.00 0.00 C ATOM 58 CE LYS A 4 1.338 9.103 0.046 1.00 0.00 C ATOM 59 NZ LYS A 4 2.409 9.671 0.914 1.00 0.00 N ATOM 0 H LYS A 4 -1.437 3.437 1.451 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.711 6.240 2.372 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.404 4.955 1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.433 5.728 -0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.404 7.838 1.402 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.934 6.982 2.142 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.298 7.197 0.281 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.956 7.187 -0.846 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.504 9.416 -0.985 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.373 9.507 0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.404 10.708 0.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.238 9.395 1.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.334 9.306 0.608 1.00 0.00 H new ATOM 73 N GLN A 5 -3.531 6.818 0.778 1.00 0.00 N ATOM 74 CA GLN A 5 -4.677 7.123 -0.077 1.00 0.00 C ATOM 75 C GLN A 5 -4.405 8.323 -0.980 1.00 0.00 C ATOM 76 O GLN A 5 -3.885 9.349 -0.532 1.00 0.00 O ATOM 77 CB GLN A 5 -5.920 7.384 0.780 1.00 0.00 C ATOM 78 CG GLN A 5 -7.230 7.298 0.008 1.00 0.00 C ATOM 79 CD GLN A 5 -8.279 6.456 0.713 1.00 0.00 C ATOM 80 OE1 GLN A 5 -8.307 6.377 1.942 1.00 0.00 O ATOM 81 NE2 GLN A 5 -9.151 5.822 -0.063 1.00 0.00 N ATOM 0 H GLN A 5 -3.371 7.495 1.524 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.852 6.258 -0.716 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.943 6.664 1.598 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.838 8.374 1.229 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.622 8.304 -0.145 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.037 6.877 -0.979 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.093 5.914 -1.077 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -9.879 5.243 0.355 1.00 0.00 H new ATOM 90 N THR A 6 -4.769 8.184 -2.256 1.00 0.00 N ATOM 91 CA THR A 6 -4.580 9.246 -3.241 1.00 0.00 C ATOM 92 C THR A 6 -5.737 9.271 -4.241 1.00 0.00 C ATOM 93 O THR A 6 -6.100 8.237 -4.808 1.00 0.00 O ATOM 94 CB THR A 6 -3.254 9.054 -3.986 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.114 7.714 -4.426 1.00 0.00 O ATOM 96 CG2 THR A 6 -2.039 9.394 -3.149 1.00 0.00 C ATOM 0 H THR A 6 -5.199 7.339 -2.632 1.00 0.00 H new ATOM 0 HA THR A 6 -4.556 10.198 -2.711 1.00 0.00 H new ATOM 0 HB THR A 6 -3.296 9.744 -4.829 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.984 7.375 -4.724 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.136 9.236 -3.738 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.091 10.438 -2.839 1.00 0.00 H new ATOM 0 HG23 THR A 6 -2.014 8.754 -2.267 1.00 0.00 H new ATOM 355 N ALA A 26 4.768 5.047 -2.433 1.00 0.00 N ATOM 356 CA ALA A 26 5.135 3.729 -2.952 1.00 0.00 C ATOM 357 C ALA A 26 4.631 3.514 -4.381 1.00 0.00 C ATOM 358 O ALA A 26 3.921 4.356 -4.935 1.00 0.00 O ATOM 359 CB ALA A 26 4.595 2.643 -2.034 1.00 0.00 C ATOM 0 HA ALA A 26 6.223 3.675 -2.980 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.872 1.664 -2.426 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.017 2.767 -1.037 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.509 2.719 -1.981 1.00 0.00 H new ATOM 365 N VAL A 27 5.008 2.374 -4.970 1.00 0.00 N ATOM 366 CA VAL A 27 4.603 2.029 -6.333 1.00 0.00 C ATOM 367 C VAL A 27 4.013 0.618 -6.392 1.00 0.00 C ATOM 368 O VAL A 27 4.707 -0.368 -6.130 1.00 0.00 O ATOM 369 CB VAL A 27 5.787 2.134 -7.326 1.00 0.00 C ATOM 370 CG1 VAL A 27 6.172 3.589 -7.552 1.00 0.00 C ATOM 371 CG2 VAL A 27 6.986 1.330 -6.834 1.00 0.00 C ATOM 0 H VAL A 27 5.596 1.673 -4.520 1.00 0.00 H new ATOM 0 HA VAL A 27 3.839 2.749 -6.626 1.00 0.00 H new ATOM 0 HB VAL A 27 5.466 1.712 -8.278 1.00 0.00 H new ATOM 0 HG11 VAL A 27 7.005 3.640 -8.253 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.320 4.131 -7.962 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.467 4.039 -6.604 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.803 1.421 -7.550 1.00 0.00 H new ATOM 0 HG22 VAL A 27 7.308 1.712 -5.865 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.705 0.281 -6.735 1.00 0.00 H new ATOM 381 N CYS A 28 2.725 0.531 -6.729 1.00 0.00 N ATOM 382 CA CYS A 28 2.031 -0.753 -6.815 1.00 0.00 C ATOM 383 C CYS A 28 2.640 -1.658 -7.890 1.00 0.00 C ATOM 384 O CYS A 28 3.178 -1.181 -8.889 1.00 0.00 O ATOM 385 CB CYS A 28 0.546 -0.525 -7.091 1.00 0.00 C ATOM 386 SG CYS A 28 -0.392 -2.048 -7.428 1.00 0.00 S ATOM 0 H CYS A 28 2.141 1.338 -6.947 1.00 0.00 H new ATOM 0 HA CYS A 28 2.147 -1.260 -5.857 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.102 -0.020 -6.233 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.445 0.147 -7.943 1.00 0.00 H new ATOM 0 HG CYS A 28 0.014 -2.993 -6.633 1.00 0.00 H new ATOM 391 N SER A 29 2.552 -2.973 -7.662 1.00 0.00 N ATOM 392 CA SER A 29 3.096 -3.963 -8.594 1.00 0.00 C ATOM 393 C SER A 29 2.008 -4.561 -9.492 1.00 0.00 C ATOM 394 O SER A 29 2.274 -4.891 -10.650 1.00 0.00 O ATOM 395 CB SER A 29 3.797 -5.083 -7.822 1.00 0.00 C ATOM 396 OG SER A 29 4.601 -5.876 -8.680 1.00 0.00 O ATOM 0 H SER A 29 2.108 -3.376 -6.837 1.00 0.00 H new ATOM 0 HA SER A 29 3.814 -3.449 -9.233 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.416 -4.653 -7.035 1.00 0.00 H new ATOM 0 HB3 SER A 29 3.053 -5.712 -7.334 1.00 0.00 H new ATOM 0 HG SER A 29 5.037 -6.582 -8.159 1.00 0.00 H new ATOM 402 N ILE A 30 0.787 -4.704 -8.964 1.00 0.00 N ATOM 403 CA ILE A 30 -0.318 -5.268 -9.739 1.00 0.00 C ATOM 404 C ILE A 30 -0.725 -4.334 -10.881 1.00 0.00 C ATOM 405 O ILE A 30 -1.192 -4.789 -11.926 1.00 0.00 O ATOM 406 CB ILE A 30 -1.552 -5.556 -8.846 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.319 -6.810 -7.997 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.812 -5.714 -9.696 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.869 -6.514 -6.582 1.00 0.00 C ATOM 0 H ILE A 30 0.543 -4.438 -8.010 1.00 0.00 H new ATOM 0 HA ILE A 30 0.038 -6.210 -10.157 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.695 -4.706 -8.178 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -2.241 -7.390 -7.961 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.569 -7.433 -8.484 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.665 -5.915 -9.048 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.991 -4.796 -10.256 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.680 -6.543 -10.391 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.725 -7.450 -6.043 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.070 -5.961 -6.607 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.628 -5.917 -6.076 1.00 0.00 H new ATOM 421 N CYS A 31 -0.563 -3.027 -10.665 1.00 0.00 N ATOM 422 CA CYS A 31 -0.932 -2.033 -11.664 1.00 0.00 C ATOM 423 C CYS A 31 0.111 -0.916 -11.754 1.00 0.00 C ATOM 424 O CYS A 31 0.859 -0.676 -10.804 1.00 0.00 O ATOM 425 CB CYS A 31 -2.305 -1.459 -11.311 1.00 0.00 C ATOM 426 SG CYS A 31 -2.264 -0.132 -10.060 1.00 0.00 S ATOM 0 H CYS A 31 -0.178 -2.636 -9.805 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.974 -2.514 -12.641 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.769 -1.073 -12.219 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.941 -2.266 -10.947 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.625 -0.548 -9.007 1.00 0.00 H new ATOM 431 N MET A 32 0.147 -0.233 -12.901 1.00 0.00 N ATOM 432 CA MET A 32 1.092 0.866 -13.118 1.00 0.00 C ATOM 433 C MET A 32 0.404 2.216 -12.890 1.00 0.00 C ATOM 434 O MET A 32 0.552 3.142 -13.690 1.00 0.00 O ATOM 435 CB MET A 32 1.670 0.807 -14.538 1.00 0.00 C ATOM 436 CG MET A 32 2.678 -0.310 -14.747 1.00 0.00 C ATOM 437 SD MET A 32 2.624 -0.988 -16.417 1.00 0.00 S ATOM 438 CE MET A 32 1.294 -2.175 -16.256 1.00 0.00 C ATOM 0 H MET A 32 -0.467 -0.421 -13.694 1.00 0.00 H new ATOM 0 HA MET A 32 1.908 0.761 -12.403 1.00 0.00 H new ATOM 0 HB2 MET A 32 0.852 0.682 -15.248 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.147 1.760 -14.765 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.680 0.067 -14.544 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.486 -1.107 -14.029 1.00 0.00 H new ATOM 0 HE1 MET A 32 1.139 -2.679 -17.210 1.00 0.00 H new ATOM 0 HE2 MET A 32 1.553 -2.911 -15.495 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.379 -1.659 -15.965 1.00 0.00 H new ATOM 524 N SER A 39 -10.365 6.964 -5.956 1.00 0.00 N ATOM 525 CA SER A 39 -9.423 6.944 -4.833 1.00 0.00 C ATOM 526 C SER A 39 -8.927 5.526 -4.546 1.00 0.00 C ATOM 527 O SER A 39 -9.723 4.622 -4.284 1.00 0.00 O ATOM 528 CB SER A 39 -10.082 7.526 -3.578 1.00 0.00 C ATOM 529 OG SER A 39 -9.115 7.893 -2.604 1.00 0.00 O ATOM 0 HA SER A 39 -8.564 7.556 -5.109 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.676 8.399 -3.849 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.768 6.793 -3.153 1.00 0.00 H new ATOM 0 HG SER A 39 -9.567 8.262 -1.817 1.00 0.00 H new ATOM 535 N ASN A 40 -7.605 5.348 -4.588 1.00 0.00 N ATOM 536 CA ASN A 40 -6.990 4.044 -4.326 1.00 0.00 C ATOM 537 C ASN A 40 -6.118 4.091 -3.073 1.00 0.00 C ATOM 538 O ASN A 40 -5.629 5.156 -2.684 1.00 0.00 O ATOM 539 CB ASN A 40 -6.151 3.586 -5.531 1.00 0.00 C ATOM 540 CG ASN A 40 -5.223 4.670 -6.055 1.00 0.00 C ATOM 541 OD1 ASN A 40 -5.507 5.305 -7.069 1.00 0.00 O ATOM 542 ND2 ASN A 40 -4.106 4.888 -5.366 1.00 0.00 N ATOM 0 H ASN A 40 -6.939 6.091 -4.801 1.00 0.00 H new ATOM 0 HA ASN A 40 -7.793 3.326 -4.162 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -5.560 2.716 -5.245 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -6.819 3.269 -6.332 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -3.448 5.604 -5.674 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -3.907 4.339 -4.530 1.00 0.00 H new ATOM 549 N VAL A 41 -5.921 2.927 -2.450 1.00 0.00 N ATOM 550 CA VAL A 41 -5.099 2.828 -1.243 1.00 0.00 C ATOM 551 C VAL A 41 -4.000 1.780 -1.408 1.00 0.00 C ATOM 552 O VAL A 41 -4.281 0.588 -1.546 1.00 0.00 O ATOM 553 CB VAL A 41 -5.937 2.481 0.011 1.00 0.00 C ATOM 554 CG1 VAL A 41 -6.757 3.681 0.457 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.836 1.277 -0.244 1.00 0.00 C ATOM 0 H VAL A 41 -6.319 2.041 -2.761 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.651 3.811 -1.100 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.248 2.219 0.814 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.339 3.416 1.340 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.090 4.509 0.697 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.431 3.980 -0.346 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.413 1.057 0.654 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.516 1.498 -1.066 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.223 0.414 -0.503 1.00 0.00 H new ATOM 565 N ILE A 42 -2.746 2.232 -1.382 1.00 0.00 N ATOM 566 CA ILE A 42 -1.605 1.328 -1.515 1.00 0.00 C ATOM 567 C ILE A 42 -1.213 0.775 -0.147 1.00 0.00 C ATOM 568 O ILE A 42 -1.535 1.371 0.884 1.00 0.00 O ATOM 569 CB ILE A 42 -0.392 2.033 -2.173 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.573 1.001 -2.770 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.330 2.931 -1.174 1.00 0.00 C ATOM 572 CD1 ILE A 42 0.936 1.280 -4.212 1.00 0.00 C ATOM 0 H ILE A 42 -2.496 3.215 -1.271 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.904 0.506 -2.165 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.766 2.663 -2.980 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.484 0.978 -2.172 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.122 0.011 -2.702 1.00 0.00 H new ATOM 0 HG21 ILE A 42 1.177 3.413 -1.663 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.358 3.692 -0.806 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.688 2.331 -0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.621 0.511 -4.570 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.033 1.274 -4.822 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.416 2.256 -4.284 1.00 0.00 H new ATOM 584 N LEU A 43 -0.527 -0.367 -0.135 1.00 0.00 N ATOM 585 CA LEU A 43 -0.113 -0.989 1.116 1.00 0.00 C ATOM 586 C LEU A 43 1.351 -1.382 1.073 1.00 0.00 C ATOM 587 O LEU A 43 1.777 -2.115 0.184 1.00 0.00 O ATOM 588 CB LEU A 43 -0.972 -2.219 1.411 1.00 0.00 C ATOM 589 CG LEU A 43 -2.435 -1.914 1.723 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.215 -3.198 1.946 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.540 -1.005 2.936 1.00 0.00 C ATOM 0 H LEU A 43 -0.249 -0.876 -0.974 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.250 -0.258 1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.930 -2.890 0.553 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.538 -2.754 2.256 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.869 -1.398 0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.255 -2.958 2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.167 -3.813 1.048 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.783 -3.745 2.784 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.589 -0.797 3.145 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.088 -1.495 3.798 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.018 -0.069 2.736 1.00 0.00 H new ATOM 603 N PHE A 44 2.109 -0.891 2.047 1.00 0.00 N ATOM 604 CA PHE A 44 3.535 -1.183 2.142 1.00 0.00 C ATOM 605 C PHE A 44 3.808 -2.142 3.294 1.00 0.00 C ATOM 606 O PHE A 44 3.290 -1.953 4.396 1.00 0.00 O ATOM 607 CB PHE A 44 4.321 0.113 2.347 1.00 0.00 C ATOM 608 CG PHE A 44 5.584 0.186 1.541 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.533 0.355 0.168 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.822 0.089 2.158 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.695 0.428 -0.577 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.987 0.160 1.417 1.00 0.00 C ATOM 613 CZ PHE A 44 7.923 0.330 0.049 1.00 0.00 C ATOM 0 H PHE A 44 1.756 -0.284 2.787 1.00 0.00 H new ATOM 0 HA PHE A 44 3.855 -1.654 1.213 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.685 0.959 2.086 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.568 0.214 3.404 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.576 0.431 -0.326 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.877 -0.043 3.228 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.643 0.562 -1.647 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.946 0.083 1.908 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.832 0.386 -0.532 1.00 0.00 H new ATOM 623 N CYS A 45 4.620 -3.171 3.044 1.00 0.00 N ATOM 624 CA CYS A 45 4.934 -4.143 4.089 1.00 0.00 C ATOM 625 C CYS A 45 5.733 -3.492 5.223 1.00 0.00 C ATOM 626 O CYS A 45 6.462 -2.520 5.004 1.00 0.00 O ATOM 627 CB CYS A 45 5.700 -5.338 3.522 1.00 0.00 C ATOM 628 SG CYS A 45 5.606 -6.812 4.585 1.00 0.00 S ATOM 0 H CYS A 45 5.064 -3.350 2.144 1.00 0.00 H new ATOM 0 HA CYS A 45 3.989 -4.504 4.494 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.304 -5.582 2.536 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.745 -5.061 3.386 1.00 0.00 H new ATOM 0 HG CYS A 45 4.824 -6.570 5.595 1.00 0.00 H new ATOM 633 N ASP A 46 5.580 -4.029 6.436 1.00 0.00 N ATOM 634 CA ASP A 46 6.276 -3.496 7.606 1.00 0.00 C ATOM 635 C ASP A 46 7.687 -4.077 7.760 1.00 0.00 C ATOM 636 O ASP A 46 8.502 -3.536 8.507 1.00 0.00 O ATOM 637 CB ASP A 46 5.450 -3.733 8.876 1.00 0.00 C ATOM 638 CG ASP A 46 4.508 -2.576 9.174 1.00 0.00 C ATOM 639 OD1 ASP A 46 4.929 -1.405 9.026 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.347 -2.836 9.549 1.00 0.00 O ATOM 0 H ASP A 46 4.981 -4.831 6.632 1.00 0.00 H new ATOM 0 HA ASP A 46 6.389 -2.423 7.453 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.872 -4.650 8.765 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.122 -3.879 9.722 1.00 0.00 H new ATOM 645 N MET A 47 7.988 -5.154 7.026 1.00 0.00 N ATOM 646 CA MET A 47 9.313 -5.758 7.066 1.00 0.00 C ATOM 647 C MET A 47 9.830 -5.962 5.644 1.00 0.00 C ATOM 648 O MET A 47 10.809 -6.677 5.420 1.00 0.00 O ATOM 649 CB MET A 47 9.270 -7.096 7.815 1.00 0.00 C ATOM 650 CG MET A 47 10.578 -7.443 8.508 1.00 0.00 C ATOM 651 SD MET A 47 10.526 -7.133 10.284 1.00 0.00 S ATOM 652 CE MET A 47 9.935 -8.711 10.891 1.00 0.00 C ATOM 0 H MET A 47 7.330 -5.620 6.401 1.00 0.00 H new ATOM 0 HA MET A 47 9.990 -5.090 7.598 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.472 -7.063 8.557 1.00 0.00 H new ATOM 0 HB3 MET A 47 9.019 -7.890 7.112 1.00 0.00 H new ATOM 0 HG2 MET A 47 10.810 -8.494 8.333 1.00 0.00 H new ATOM 0 HG3 MET A 47 11.385 -6.860 8.065 1.00 0.00 H new ATOM 0 HE1 MET A 47 9.485 -8.577 11.875 1.00 0.00 H new ATOM 0 HE2 MET A 47 9.190 -9.110 10.203 1.00 0.00 H new ATOM 0 HE3 MET A 47 10.770 -9.408 10.966 1.00 0.00 H new ATOM 662 N CYS A 48 9.141 -5.334 4.684 1.00 0.00 N ATOM 663 CA CYS A 48 9.482 -5.443 3.280 1.00 0.00 C ATOM 664 C CYS A 48 9.066 -4.182 2.517 1.00 0.00 C ATOM 665 O CYS A 48 8.600 -3.207 3.111 1.00 0.00 O ATOM 666 CB CYS A 48 8.766 -6.655 2.690 1.00 0.00 C ATOM 667 SG CYS A 48 8.943 -8.189 3.655 1.00 0.00 S ATOM 0 H CYS A 48 8.334 -4.739 4.869 1.00 0.00 H new ATOM 0 HA CYS A 48 10.562 -5.559 3.187 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.705 -6.422 2.595 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.146 -6.830 1.683 1.00 0.00 H new ATOM 0 HG CYS A 48 9.899 -8.047 4.525 1.00 0.00 H new ATOM 672 N ASN A 49 9.223 -4.221 1.192 1.00 0.00 N ATOM 673 CA ASN A 49 8.848 -3.102 0.329 1.00 0.00 C ATOM 674 C ASN A 49 7.635 -3.452 -0.544 1.00 0.00 C ATOM 675 O ASN A 49 7.378 -2.786 -1.548 1.00 0.00 O ATOM 676 CB ASN A 49 10.034 -2.686 -0.552 1.00 0.00 C ATOM 677 CG ASN A 49 10.579 -3.835 -1.388 1.00 0.00 C ATOM 678 OD1 ASN A 49 11.361 -4.652 -0.903 1.00 0.00 O ATOM 679 ND2 ASN A 49 10.170 -3.899 -2.652 1.00 0.00 N ATOM 0 H ASN A 49 9.610 -5.022 0.692 1.00 0.00 H new ATOM 0 HA ASN A 49 8.571 -2.265 0.969 1.00 0.00 H new ATOM 0 HB2 ASN A 49 9.723 -1.877 -1.213 1.00 0.00 H new ATOM 0 HB3 ASN A 49 10.830 -2.293 0.080 1.00 0.00 H new ATOM 0 HD21 ASN A 49 10.506 -4.646 -3.259 1.00 0.00 H new ATOM 0 HD22 ASN A 49 9.521 -3.201 -3.014 1.00 0.00 H new ATOM 686 N LEU A 50 6.898 -4.506 -0.163 1.00 0.00 N ATOM 687 CA LEU A 50 5.726 -4.937 -0.919 1.00 0.00 C ATOM 688 C LEU A 50 4.661 -3.845 -0.941 1.00 0.00 C ATOM 689 O LEU A 50 3.875 -3.715 -0.001 1.00 0.00 O ATOM 690 CB LEU A 50 5.144 -6.226 -0.328 1.00 0.00 C ATOM 691 CG LEU A 50 3.924 -6.782 -1.070 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.354 -7.539 -2.319 1.00 0.00 C ATOM 693 CD2 LEU A 50 3.104 -7.677 -0.151 1.00 0.00 C ATOM 0 H LEU A 50 7.097 -5.071 0.663 1.00 0.00 H new ATOM 0 HA LEU A 50 6.043 -5.133 -1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.923 -6.988 -0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.866 -6.040 0.710 1.00 0.00 H new ATOM 0 HG LEU A 50 3.298 -5.945 -1.380 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.473 -7.926 -2.831 1.00 0.00 H new ATOM 0 HD12 LEU A 50 4.895 -6.866 -2.984 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.003 -8.368 -2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.241 -8.063 -0.694 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.720 -8.509 0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.763 -7.100 0.709 1.00 0.00 H new ATOM 705 N ALA A 51 4.644 -3.065 -2.019 1.00 0.00 N ATOM 706 CA ALA A 51 3.678 -1.988 -2.173 1.00 0.00 C ATOM 707 C ALA A 51 2.595 -2.381 -3.166 1.00 0.00 C ATOM 708 O ALA A 51 2.833 -2.389 -4.374 1.00 0.00 O ATOM 709 CB ALA A 51 4.367 -0.712 -2.631 1.00 0.00 C ATOM 0 H ALA A 51 5.293 -3.162 -2.800 1.00 0.00 H new ATOM 0 HA ALA A 51 3.215 -1.806 -1.203 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.628 0.082 -2.740 1.00 0.00 H new ATOM 0 HB2 ALA A 51 5.111 -0.415 -1.892 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.856 -0.887 -3.589 1.00 0.00 H new ATOM 715 N VAL A 52 1.409 -2.722 -2.663 1.00 0.00 N ATOM 716 CA VAL A 52 0.301 -3.125 -3.528 1.00 0.00 C ATOM 717 C VAL A 52 -1.043 -2.684 -2.961 1.00 0.00 C ATOM 718 O VAL A 52 -1.309 -2.873 -1.773 1.00 0.00 O ATOM 719 CB VAL A 52 0.275 -4.656 -3.747 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.395 -5.088 -4.682 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.370 -5.401 -2.422 1.00 0.00 C ATOM 0 H VAL A 52 1.191 -2.727 -1.666 1.00 0.00 H new ATOM 0 HA VAL A 52 0.465 -2.630 -4.485 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.678 -4.909 -4.211 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.357 -6.168 -4.821 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.275 -4.594 -5.646 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.357 -4.812 -4.250 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.349 -6.475 -2.606 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.302 -5.136 -1.922 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.473 -5.125 -1.788 1.00 0.00 H new ATOM 731 N HIS A 53 -1.899 -2.115 -3.812 1.00 0.00 N ATOM 732 CA HIS A 53 -3.225 -1.682 -3.365 1.00 0.00 C ATOM 733 C HIS A 53 -4.009 -2.876 -2.820 1.00 0.00 C ATOM 734 O HIS A 53 -3.946 -3.972 -3.383 1.00 0.00 O ATOM 735 CB HIS A 53 -4.026 -1.037 -4.506 1.00 0.00 C ATOM 736 CG HIS A 53 -3.335 0.106 -5.184 1.00 0.00 C ATOM 737 ND1 HIS A 53 -2.805 -0.029 -6.444 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.137 1.377 -4.757 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.303 1.151 -6.755 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.479 2.036 -5.763 1.00 0.00 N ATOM 0 H HIS A 53 -1.703 -1.945 -4.799 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.079 -0.938 -2.582 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.253 -1.801 -5.250 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -4.979 -0.685 -4.110 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.800 -0.870 -7.021 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.440 1.791 -3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -1.812 1.376 -7.690 1.00 0.00 H new ATOM 748 N GLN A 54 -4.756 -2.665 -1.735 1.00 0.00 N ATOM 749 CA GLN A 54 -5.560 -3.741 -1.138 1.00 0.00 C ATOM 750 C GLN A 54 -6.627 -4.248 -2.118 1.00 0.00 C ATOM 751 O GLN A 54 -7.146 -5.354 -1.960 1.00 0.00 O ATOM 752 CB GLN A 54 -6.228 -3.277 0.164 1.00 0.00 C ATOM 753 CG GLN A 54 -6.947 -1.940 0.059 1.00 0.00 C ATOM 754 CD GLN A 54 -8.427 -2.047 0.378 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.274 -1.926 -0.508 1.00 0.00 O ATOM 756 NE2 GLN A 54 -8.748 -2.274 1.648 1.00 0.00 N ATOM 0 H GLN A 54 -4.823 -1.769 -1.253 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.880 -4.562 -0.909 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.943 -4.036 0.482 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.469 -3.207 0.943 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.483 -1.227 0.741 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -6.824 -1.544 -0.949 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.014 -2.368 2.351 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -9.728 -2.354 1.920 1.00 0.00 H new ATOM 765 N GLU A 55 -6.922 -3.446 -3.147 1.00 0.00 N ATOM 766 CA GLU A 55 -7.893 -3.816 -4.177 1.00 0.00 C ATOM 767 C GLU A 55 -7.187 -4.565 -5.300 1.00 0.00 C ATOM 768 O GLU A 55 -7.781 -5.397 -5.986 1.00 0.00 O ATOM 769 CB GLU A 55 -8.596 -2.570 -4.735 1.00 0.00 C ATOM 770 CG GLU A 55 -7.647 -1.419 -5.071 1.00 0.00 C ATOM 771 CD GLU A 55 -8.242 -0.404 -6.037 1.00 0.00 C ATOM 772 OE1 GLU A 55 -9.481 -0.236 -6.049 1.00 0.00 O ATOM 773 OE2 GLU A 55 -7.461 0.233 -6.777 1.00 0.00 O ATOM 0 H GLU A 55 -6.497 -2.529 -3.287 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.648 -4.462 -3.730 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -9.146 -2.848 -5.634 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -9.329 -2.222 -4.007 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -7.365 -0.910 -4.149 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.733 -1.827 -5.502 1.00 0.00 H new ATOM 780 N CYS A 56 -5.904 -4.251 -5.464 1.00 0.00 N ATOM 781 CA CYS A 56 -5.064 -4.854 -6.474 1.00 0.00 C ATOM 782 C CYS A 56 -4.636 -6.255 -6.048 1.00 0.00 C ATOM 783 O CYS A 56 -4.579 -7.175 -6.865 1.00 0.00 O ATOM 784 CB CYS A 56 -3.836 -3.972 -6.684 1.00 0.00 C ATOM 785 SG CYS A 56 -3.771 -3.150 -8.305 1.00 0.00 S ATOM 0 H CYS A 56 -5.421 -3.562 -4.888 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.623 -4.939 -7.406 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.812 -3.212 -5.903 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.941 -4.582 -6.563 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.622 -2.558 -8.446 1.00 0.00 H new ATOM 790 N TYR A 57 -4.336 -6.406 -4.759 1.00 0.00 N ATOM 791 CA TYR A 57 -3.911 -7.688 -4.214 1.00 0.00 C ATOM 792 C TYR A 57 -5.108 -8.570 -3.844 1.00 0.00 C ATOM 793 O TYR A 57 -5.074 -9.786 -4.041 1.00 0.00 O ATOM 794 CB TYR A 57 -3.021 -7.468 -2.988 1.00 0.00 C ATOM 795 CG TYR A 57 -2.039 -8.593 -2.740 1.00 0.00 C ATOM 796 CD1 TYR A 57 -0.793 -8.595 -3.352 1.00 0.00 C ATOM 797 CD2 TYR A 57 -2.360 -9.651 -1.899 1.00 0.00 C ATOM 798 CE1 TYR A 57 0.109 -9.617 -3.129 1.00 0.00 C ATOM 799 CE2 TYR A 57 -1.462 -10.677 -1.670 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.230 -10.655 -2.288 1.00 0.00 C ATOM 801 OH TYR A 57 0.668 -11.674 -2.062 1.00 0.00 O ATOM 0 H TYR A 57 -4.381 -5.652 -4.073 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.343 -8.206 -4.986 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.469 -6.537 -3.113 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.653 -7.348 -2.108 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.525 -7.784 -4.013 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.326 -9.672 -1.417 1.00 0.00 H new ATOM 0 HE1 TYR A 57 1.075 -9.603 -3.611 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.724 -11.491 -1.011 1.00 0.00 H new ATOM 0 HH TYR A 57 0.275 -12.326 -1.445 1.00 0.00 H new ATOM 811 N GLY A 58 -6.158 -7.950 -3.303 1.00 0.00 N ATOM 812 CA GLY A 58 -7.349 -8.690 -2.907 1.00 0.00 C ATOM 813 C GLY A 58 -7.483 -8.821 -1.398 1.00 0.00 C ATOM 814 O GLY A 58 -7.964 -9.842 -0.900 1.00 0.00 O ATOM 0 H GLY A 58 -6.205 -6.946 -3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.232 -8.189 -3.304 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.319 -9.684 -3.353 1.00 0.00 H new ATOM 818 N VAL A 59 -7.062 -7.785 -0.670 1.00 0.00 N ATOM 819 CA VAL A 59 -7.142 -7.785 0.789 1.00 0.00 C ATOM 820 C VAL A 59 -8.559 -7.434 1.246 1.00 0.00 C ATOM 821 O VAL A 59 -9.145 -6.462 0.769 1.00 0.00 O ATOM 822 CB VAL A 59 -6.136 -6.789 1.408 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.113 -6.916 2.924 1.00 0.00 C ATOM 824 CG2 VAL A 59 -4.741 -7.004 0.832 1.00 0.00 C ATOM 0 H VAL A 59 -6.662 -6.936 -1.069 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.889 -8.788 1.132 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.460 -5.780 1.155 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.398 -6.205 3.338 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.106 -6.705 3.322 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.819 -7.929 3.200 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.048 -6.292 1.281 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.410 -8.019 1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.766 -6.854 -0.247 1.00 0.00 H new ATOM 834 N PRO A 60 -9.135 -8.233 2.171 1.00 0.00 N ATOM 835 CA PRO A 60 -10.497 -8.006 2.677 1.00 0.00 C ATOM 836 C PRO A 60 -10.636 -6.703 3.468 1.00 0.00 C ATOM 837 O PRO A 60 -11.590 -5.949 3.269 1.00 0.00 O ATOM 838 CB PRO A 60 -10.756 -9.220 3.578 1.00 0.00 C ATOM 839 CG PRO A 60 -9.404 -9.719 3.957 1.00 0.00 C ATOM 840 CD PRO A 60 -8.510 -9.423 2.786 1.00 0.00 C ATOM 0 HA PRO A 60 -11.212 -7.904 1.861 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.334 -8.941 4.459 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.326 -9.986 3.052 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -9.044 -9.223 4.858 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.428 -10.788 4.169 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.487 -9.221 3.102 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.469 -10.261 2.090 1.00 0.00 H new ATOM 848 N TYR A 61 -9.685 -6.443 4.364 1.00 0.00 N ATOM 849 CA TYR A 61 -9.706 -5.231 5.182 1.00 0.00 C ATOM 850 C TYR A 61 -8.286 -4.799 5.547 1.00 0.00 C ATOM 851 O TYR A 61 -7.312 -5.409 5.104 1.00 0.00 O ATOM 852 CB TYR A 61 -10.536 -5.460 6.454 1.00 0.00 C ATOM 853 CG TYR A 61 -9.933 -6.487 7.393 1.00 0.00 C ATOM 854 CD1 TYR A 61 -9.923 -7.831 7.056 1.00 0.00 C ATOM 855 CD2 TYR A 61 -9.373 -6.111 8.609 1.00 0.00 C ATOM 856 CE1 TYR A 61 -9.370 -8.777 7.897 1.00 0.00 C ATOM 857 CE2 TYR A 61 -8.819 -7.051 9.459 1.00 0.00 C ATOM 858 CZ TYR A 61 -8.822 -8.385 9.100 1.00 0.00 C ATOM 859 OH TYR A 61 -8.267 -9.322 9.941 1.00 0.00 O ATOM 0 H TYR A 61 -8.889 -7.056 4.542 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.168 -4.434 4.600 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -10.643 -4.513 6.984 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -11.538 -5.782 6.171 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.356 -8.145 6.118 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -9.371 -5.069 8.894 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -9.367 -9.819 7.614 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.386 -6.743 10.399 1.00 0.00 H new ATOM 0 HH TYR A 61 -7.925 -8.878 10.745 1.00 0.00 H new ATOM 869 N ILE A 62 -8.175 -3.750 6.360 1.00 0.00 N ATOM 870 CA ILE A 62 -6.872 -3.246 6.783 1.00 0.00 C ATOM 871 C ILE A 62 -6.721 -3.325 8.302 1.00 0.00 C ATOM 872 O ILE A 62 -7.272 -2.499 9.031 1.00 0.00 O ATOM 873 CB ILE A 62 -6.642 -1.789 6.323 1.00 0.00 C ATOM 874 CG1 ILE A 62 -6.867 -1.656 4.814 1.00 0.00 C ATOM 875 CG2 ILE A 62 -5.236 -1.332 6.690 1.00 0.00 C ATOM 876 CD1 ILE A 62 -7.227 -0.252 4.379 1.00 0.00 C ATOM 0 H ILE A 62 -8.970 -3.234 6.738 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.122 -3.881 6.311 1.00 0.00 H new ATOM 0 HB ILE A 62 -7.362 -1.151 6.836 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -5.964 -1.970 4.291 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -7.663 -2.337 4.512 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.090 -0.304 6.359 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.106 -1.388 7.771 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.505 -1.977 6.203 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -7.372 -0.232 3.299 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -8.147 0.058 4.874 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -6.422 0.431 4.650 1.00 0.00 H new ATOM 888 N PRO A 63 -5.964 -4.327 8.796 1.00 0.00 N ATOM 889 CA PRO A 63 -5.730 -4.516 10.235 1.00 0.00 C ATOM 890 C PRO A 63 -5.122 -3.277 10.896 1.00 0.00 C ATOM 891 O PRO A 63 -4.490 -2.454 10.229 1.00 0.00 O ATOM 892 CB PRO A 63 -4.745 -5.690 10.289 1.00 0.00 C ATOM 893 CG PRO A 63 -4.936 -6.409 8.999 1.00 0.00 C ATOM 894 CD PRO A 63 -5.280 -5.354 7.988 1.00 0.00 C ATOM 0 HA PRO A 63 -6.659 -4.698 10.775 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -3.719 -5.340 10.398 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.952 -6.341 11.139 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -4.031 -6.945 8.712 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -5.733 -7.149 9.078 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.389 -4.957 7.501 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -5.926 -5.745 7.202 1.00 0.00 H new ATOM 902 N GLU A 64 -5.315 -3.155 12.212 1.00 0.00 N ATOM 903 CA GLU A 64 -4.791 -2.019 12.971 1.00 0.00 C ATOM 904 C GLU A 64 -3.448 -2.362 13.627 1.00 0.00 C ATOM 905 O GLU A 64 -3.115 -1.836 14.692 1.00 0.00 O ATOM 906 CB GLU A 64 -5.807 -1.594 14.038 1.00 0.00 C ATOM 907 CG GLU A 64 -5.764 -0.109 14.370 1.00 0.00 C ATOM 908 CD GLU A 64 -7.141 0.475 14.628 1.00 0.00 C ATOM 909 OE1 GLU A 64 -7.819 0.014 15.570 1.00 0.00 O ATOM 910 OE2 GLU A 64 -7.540 1.399 13.886 1.00 0.00 O ATOM 0 H GLU A 64 -5.832 -3.831 12.774 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.625 -1.193 12.280 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.809 -1.851 13.695 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.625 -2.166 14.948 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.139 0.044 15.249 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -5.294 0.429 13.547 1.00 0.00 H new ATOM 917 N GLY A 65 -2.675 -3.238 12.978 1.00 0.00 N ATOM 918 CA GLY A 65 -1.381 -3.625 13.506 1.00 0.00 C ATOM 919 C GLY A 65 -0.298 -3.602 12.443 1.00 0.00 C ATOM 920 O GLY A 65 -0.235 -2.673 11.635 1.00 0.00 O ATOM 0 H GLY A 65 -2.927 -3.684 12.096 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.105 -2.952 14.318 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.449 -4.626 13.932 1.00 0.00 H new ATOM 924 N GLN A 66 0.554 -4.630 12.439 1.00 0.00 N ATOM 925 CA GLN A 66 1.636 -4.726 11.460 1.00 0.00 C ATOM 926 C GLN A 66 1.201 -5.534 10.240 1.00 0.00 C ATOM 927 O GLN A 66 0.333 -6.404 10.337 1.00 0.00 O ATOM 928 CB GLN A 66 2.873 -5.379 12.088 1.00 0.00 C ATOM 929 CG GLN A 66 3.792 -4.397 12.798 1.00 0.00 C ATOM 930 CD GLN A 66 3.190 -3.853 14.081 1.00 0.00 C ATOM 931 OE1 GLN A 66 3.122 -4.551 15.092 1.00 0.00 O ATOM 932 NE2 GLN A 66 2.749 -2.600 14.046 1.00 0.00 N ATOM 0 H GLN A 66 0.515 -5.405 13.101 1.00 0.00 H new ATOM 0 HA GLN A 66 1.884 -3.714 11.141 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.549 -6.139 12.799 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.437 -5.892 11.309 1.00 0.00 H new ATOM 0 HG2 GLN A 66 4.737 -4.890 13.026 1.00 0.00 H new ATOM 0 HG3 GLN A 66 4.018 -3.568 12.128 1.00 0.00 H new ATOM 0 HE21 GLN A 66 2.825 -2.056 13.186 1.00 0.00 H new ATOM 0 HE22 GLN A 66 2.335 -2.182 14.879 1.00 0.00 H new ATOM 941 N TRP A 67 1.817 -5.248 9.094 1.00 0.00 N ATOM 942 CA TRP A 67 1.501 -5.957 7.860 1.00 0.00 C ATOM 943 C TRP A 67 2.706 -6.756 7.369 1.00 0.00 C ATOM 944 O TRP A 67 3.698 -6.182 6.921 1.00 0.00 O ATOM 945 CB TRP A 67 1.040 -4.982 6.771 1.00 0.00 C ATOM 946 CG TRP A 67 0.354 -5.662 5.621 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.611 -6.625 5.699 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.585 -5.440 4.224 1.00 0.00 C ATOM 949 NE1 TRP A 67 -0.994 -7.014 4.441 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.277 -6.300 3.516 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.432 -4.596 3.502 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.311 -6.342 2.124 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.397 -4.638 2.122 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.529 -5.502 1.445 1.00 0.00 C ATOM 0 H TRP A 67 2.536 -4.531 8.997 1.00 0.00 H new ATOM 0 HA TRP A 67 0.687 -6.649 8.074 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.361 -4.251 7.210 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.903 -4.431 6.397 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -1.014 -7.023 6.619 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.698 -7.720 4.228 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.103 -3.922 4.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.976 -7.013 1.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 2.051 -3.992 1.555 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.522 -5.506 0.365 1.00 0.00 H new ATOM 965 N LEU A 68 2.601 -8.084 7.447 1.00 0.00 N ATOM 966 CA LEU A 68 3.669 -8.974 6.997 1.00 0.00 C ATOM 967 C LEU A 68 3.187 -9.800 5.809 1.00 0.00 C ATOM 968 O LEU A 68 2.326 -10.667 5.965 1.00 0.00 O ATOM 969 CB LEU A 68 4.125 -9.931 8.115 1.00 0.00 C ATOM 970 CG LEU A 68 4.957 -9.320 9.256 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.393 -9.090 8.809 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.338 -8.025 9.763 1.00 0.00 C ATOM 0 H LEU A 68 1.783 -8.567 7.819 1.00 0.00 H new ATOM 0 HA LEU A 68 4.515 -8.350 6.710 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.238 -10.391 8.550 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.709 -10.731 7.660 1.00 0.00 H new ATOM 0 HG LEU A 68 4.961 -10.031 10.082 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.965 -8.657 9.630 1.00 0.00 H new ATOM 0 HD12 LEU A 68 6.840 -10.040 8.517 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.405 -8.407 7.959 1.00 0.00 H new ATOM 0 HD21 LEU A 68 4.951 -7.620 10.568 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.286 -7.303 8.948 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.333 -8.224 10.136 1.00 0.00 H new ATOM 984 N CYS A 69 3.739 -9.531 4.628 1.00 0.00 N ATOM 985 CA CYS A 69 3.361 -10.260 3.422 1.00 0.00 C ATOM 986 C CYS A 69 3.662 -11.751 3.578 1.00 0.00 C ATOM 987 O CYS A 69 4.424 -12.154 4.457 1.00 0.00 O ATOM 988 CB CYS A 69 4.079 -9.690 2.191 1.00 0.00 C ATOM 989 SG CYS A 69 5.890 -9.879 2.209 1.00 0.00 S ATOM 0 H CYS A 69 4.449 -8.814 4.482 1.00 0.00 H new ATOM 0 HA CYS A 69 2.288 -10.139 3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.685 -10.178 1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.839 -8.630 2.106 1.00 0.00 H new ATOM 0 HG CYS A 69 6.304 -9.974 3.438 1.00 0.00 H new ATOM 994 N ARG A 70 3.036 -12.564 2.731 1.00 0.00 N ATOM 995 CA ARG A 70 3.199 -14.021 2.774 1.00 0.00 C ATOM 996 C ARG A 70 4.664 -14.474 2.853 1.00 0.00 C ATOM 997 O ARG A 70 4.950 -15.529 3.418 1.00 0.00 O ATOM 998 CB ARG A 70 2.540 -14.658 1.547 1.00 0.00 C ATOM 999 CG ARG A 70 1.939 -16.030 1.822 1.00 0.00 C ATOM 1000 CD ARG A 70 1.685 -16.798 0.535 1.00 0.00 C ATOM 1001 NE ARG A 70 2.874 -17.520 0.083 1.00 0.00 N ATOM 1002 CZ ARG A 70 3.226 -18.735 0.516 1.00 0.00 C ATOM 1003 NH1 ARG A 70 2.499 -19.363 1.440 1.00 0.00 N ATOM 1004 NH2 ARG A 70 4.314 -19.323 0.032 1.00 0.00 N ATOM 0 H ARG A 70 2.405 -12.238 1.999 1.00 0.00 H new ATOM 0 HA ARG A 70 2.713 -14.354 3.691 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.757 -13.994 1.180 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.281 -14.748 0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.613 -16.602 2.460 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.003 -15.915 2.368 1.00 0.00 H new ATOM 0 HD2 ARG A 70 0.869 -17.504 0.689 1.00 0.00 H new ATOM 0 HD3 ARG A 70 1.364 -16.105 -0.243 1.00 0.00 H new ATOM 0 HE ARG A 70 3.473 -17.067 -0.607 1.00 0.00 H new ATOM 0 HH11 ARG A 70 1.666 -18.917 1.823 1.00 0.00 H new ATOM 0 HH12 ARG A 70 2.776 -20.290 1.764 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.881 -18.848 -0.670 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.583 -20.250 0.362 1.00 0.00 H new ATOM 1018 N HIS A 71 5.587 -13.692 2.295 1.00 0.00 N ATOM 1019 CA HIS A 71 6.999 -14.061 2.308 1.00 0.00 C ATOM 1020 C HIS A 71 7.607 -13.894 3.692 1.00 0.00 C ATOM 1021 O HIS A 71 8.313 -14.781 4.178 1.00 0.00 O ATOM 1022 CB HIS A 71 7.771 -13.222 1.286 1.00 0.00 C ATOM 1023 CG HIS A 71 9.164 -13.709 1.038 1.00 0.00 C ATOM 1024 ND1 HIS A 71 10.277 -13.121 1.604 1.00 0.00 N ATOM 1025 CD2 HIS A 71 9.626 -14.730 0.277 1.00 0.00 C ATOM 1026 CE1 HIS A 71 11.361 -13.759 1.201 1.00 0.00 C ATOM 1027 NE2 HIS A 71 10.994 -14.739 0.397 1.00 0.00 N ATOM 0 H HIS A 71 5.384 -12.806 1.832 1.00 0.00 H new ATOM 0 HA HIS A 71 7.072 -15.114 2.038 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.223 -13.219 0.344 1.00 0.00 H new ATOM 0 HB3 HIS A 71 7.813 -12.190 1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 71 9.030 -15.410 -0.314 1.00 0.00 H new ATOM 0 HE1 HIS A 71 12.376 -13.519 1.482 1.00 0.00 H new ATOM 0 HE2 HIS A 71 11.625 -15.397 -0.061 1.00 0.00 H new ATOM 1036 N CYS A 72 7.343 -12.757 4.321 1.00 0.00 N ATOM 1037 CA CYS A 72 7.885 -12.485 5.639 1.00 0.00 C ATOM 1038 C CYS A 72 7.064 -13.139 6.741 1.00 0.00 C ATOM 1039 O CYS A 72 7.628 -13.732 7.662 1.00 0.00 O ATOM 1040 CB CYS A 72 7.994 -10.992 5.859 1.00 0.00 C ATOM 1041 SG CYS A 72 6.419 -10.091 5.791 1.00 0.00 S ATOM 0 H CYS A 72 6.759 -12.013 3.939 1.00 0.00 H new ATOM 0 HA CYS A 72 8.882 -12.923 5.685 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.455 -10.816 6.831 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.666 -10.577 5.108 1.00 0.00 H new ATOM 0 HG CYS A 72 6.609 -8.926 5.247 1.00 0.00 H new