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 2:sc= 1.68 USER MOD Set 1.2: A 48 CYS SG : rot -14:sc= -1.17 USER MOD Set 1.3: A 69 CYS SG : rot -24:sc= 0.652 USER MOD Set 1.4: A 72 CYS SG : rot -10:sc= -5.81 USER MOD Set 2.1: A 6 THR OG1 : rot 43:sc= 0.403 USER MOD Set 2.2: A 28 CYS SG : rot 40:sc= 0.636 USER MOD Set 2.3: A 31 CYS SG : rot -55:sc= 0.365 USER MOD Set 2.4: A 40 ASN : amide:sc= -0.241 X(o=-2.7,f=-2.4) USER MOD Set 2.5: A 53 HIS : no HE2:sc= -1.05 X(o=-2.7,f=-3.2) USER MOD Set 2.6: A 56 CYS SG : rot -172:sc= -2.85 USER MOD Set 3.1: A 5 GLN : amide:sc= -0.0173 K(o=-0.035,f=0.55) USER MOD Set 3.2: A 39 SER OG : rot 180:sc= -0.0179 USER MOD Single : A 1 ALA N :NH3+ -130:sc= 1.38 (180deg=0.0526) USER MOD Single : A 3 THR OG1 : rot 120:sc= -0.0148 USER MOD Single : A 4 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00778) 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 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 ASN : amide:sc=-0.000482 X(o=-0.00048,f=0.048) USER MOD Single : A 54 GLN : amide:sc= -0.0639 X(o=-0.064,f=-0.0048) 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 X(o=0,f=0) USER MOD Single : A 71 HIS : no HD1:sc= 0 X(o=0,f=-0.0007) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.855 -2.155 9.194 1.00 0.00 N ATOM 2 CA ALA A 1 -1.143 -2.200 7.886 1.00 0.00 C ATOM 3 C ALA A 1 -1.018 -0.806 7.274 1.00 0.00 C ATOM 4 O ALA A 1 -1.997 -0.060 7.208 1.00 0.00 O ATOM 5 CB ALA A 1 -1.861 -3.134 6.919 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.303 -2.673 9.908 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.968 -1.166 9.494 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.792 -2.595 9.095 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.139 -2.582 8.068 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.327 -3.155 5.969 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.892 -4.139 7.340 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.878 -2.777 6.756 1.00 0.00 H new ATOM 13 N ARG A 2 0.192 -0.462 6.826 1.00 0.00 N ATOM 14 CA ARG A 2 0.442 0.844 6.219 1.00 0.00 C ATOM 15 C ARG A 2 -0.352 1.002 4.922 1.00 0.00 C ATOM 16 O ARG A 2 -0.125 0.273 3.955 1.00 0.00 O ATOM 17 CB ARG A 2 1.936 1.026 5.940 1.00 0.00 C ATOM 18 CG ARG A 2 2.551 2.222 6.653 1.00 0.00 C ATOM 19 CD ARG A 2 3.492 1.794 7.772 1.00 0.00 C ATOM 20 NE ARG A 2 4.290 0.620 7.411 1.00 0.00 N ATOM 21 CZ ARG A 2 5.266 0.625 6.499 1.00 0.00 C ATOM 22 NH1 ARG A 2 5.595 1.748 5.865 1.00 0.00 N ATOM 23 NH2 ARG A 2 5.918 -0.498 6.225 1.00 0.00 N ATOM 0 H ARG A 2 1.011 -1.069 6.873 1.00 0.00 H new ATOM 0 HA ARG A 2 0.116 1.611 6.922 1.00 0.00 H new ATOM 0 HB2 ARG A 2 2.466 0.122 6.242 1.00 0.00 H new ATOM 0 HB3 ARG A 2 2.085 1.139 4.866 1.00 0.00 H new ATOM 0 HG2 ARG A 2 3.097 2.832 5.933 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.758 2.847 7.064 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.158 2.621 8.019 1.00 0.00 H new ATOM 0 HD3 ARG A 2 2.911 1.574 8.668 1.00 0.00 H new ATOM 0 HE ARG A 2 4.087 -0.259 7.887 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.100 2.615 6.074 1.00 0.00 H new ATOM 0 HH12 ARG A 2 6.342 1.741 5.170 1.00 0.00 H new ATOM 0 HH21 ARG A 2 5.673 -1.361 6.710 1.00 0.00 H new ATOM 0 HH22 ARG A 2 6.664 -0.498 5.529 1.00 0.00 H new ATOM 37 N THR A 3 -1.283 1.955 4.914 1.00 0.00 N ATOM 38 CA THR A 3 -2.112 2.206 3.739 1.00 0.00 C ATOM 39 C THR A 3 -1.994 3.664 3.294 1.00 0.00 C ATOM 40 O THR A 3 -2.154 4.583 4.098 1.00 0.00 O ATOM 41 CB THR A 3 -3.581 1.868 4.032 1.00 0.00 C ATOM 42 OG1 THR A 3 -3.681 0.823 4.984 1.00 0.00 O ATOM 43 CG2 THR A 3 -4.358 1.445 2.802 1.00 0.00 C ATOM 0 H THR A 3 -1.481 2.565 5.708 1.00 0.00 H new ATOM 0 HA THR A 3 -1.756 1.564 2.933 1.00 0.00 H new ATOM 0 HB THR A 3 -4.014 2.792 4.416 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.169 1.143 5.771 1.00 0.00 H new ATOM 0 HG21 THR A 3 -5.388 1.221 3.081 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.348 2.252 2.070 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.898 0.557 2.369 1.00 0.00 H new ATOM 51 N LYS A 4 -1.721 3.864 2.004 1.00 0.00 N ATOM 52 CA LYS A 4 -1.594 5.207 1.442 1.00 0.00 C ATOM 53 C LYS A 4 -2.793 5.514 0.548 1.00 0.00 C ATOM 54 O LYS A 4 -3.209 4.674 -0.247 1.00 0.00 O ATOM 55 CB LYS A 4 -0.290 5.336 0.645 1.00 0.00 C ATOM 56 CG LYS A 4 0.459 6.637 0.906 1.00 0.00 C ATOM 57 CD LYS A 4 1.817 6.385 1.548 1.00 0.00 C ATOM 58 CE LYS A 4 2.314 7.601 2.320 1.00 0.00 C ATOM 59 NZ LYS A 4 2.511 8.796 1.447 1.00 0.00 N ATOM 0 H LYS A 4 -1.584 3.112 1.329 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.569 5.927 2.260 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.361 4.497 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.516 5.264 -0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.594 7.174 -0.033 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.138 7.277 1.556 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.747 5.531 2.221 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.541 6.124 0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.599 7.844 3.106 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.256 7.355 2.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.866 9.589 2.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.200 8.571 0.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.604 9.061 1.012 1.00 0.00 H new ATOM 73 N GLN A 5 -3.353 6.714 0.697 1.00 0.00 N ATOM 74 CA GLN A 5 -4.520 7.115 -0.090 1.00 0.00 C ATOM 75 C GLN A 5 -4.157 8.167 -1.135 1.00 0.00 C ATOM 76 O GLN A 5 -3.612 9.224 -0.808 1.00 0.00 O ATOM 77 CB GLN A 5 -5.615 7.658 0.834 1.00 0.00 C ATOM 78 CG GLN A 5 -6.975 7.784 0.164 1.00 0.00 C ATOM 79 CD GLN A 5 -7.318 9.219 -0.191 1.00 0.00 C ATOM 80 OE1 GLN A 5 -7.514 10.059 0.687 1.00 0.00 O ATOM 81 NE2 GLN A 5 -7.393 9.509 -1.485 1.00 0.00 N ATOM 0 H GLN A 5 -3.020 7.422 1.351 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.888 6.232 -0.613 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.706 7.002 1.700 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.311 8.636 1.206 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.988 7.176 -0.741 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -7.742 7.384 0.828 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.223 8.783 -2.181 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.620 10.458 -1.783 1.00 0.00 H new ATOM 90 N THR A 6 -4.475 7.869 -2.394 1.00 0.00 N ATOM 91 CA THR A 6 -4.199 8.781 -3.499 1.00 0.00 C ATOM 92 C THR A 6 -5.397 8.850 -4.445 1.00 0.00 C ATOM 93 O THR A 6 -5.741 7.861 -5.096 1.00 0.00 O ATOM 94 CB THR A 6 -2.948 8.333 -4.263 1.00 0.00 C ATOM 95 OG1 THR A 6 -3.069 6.982 -4.677 1.00 0.00 O ATOM 96 CG2 THR A 6 -1.674 8.452 -3.453 1.00 0.00 C ATOM 0 H THR A 6 -4.926 6.998 -2.673 1.00 0.00 H new ATOM 0 HA THR A 6 -4.020 9.775 -3.089 1.00 0.00 H new ATOM 0 HB THR A 6 -2.878 9.005 -5.119 1.00 0.00 H new ATOM 0 HG1 THR A 6 -3.970 6.828 -5.031 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.828 8.118 -4.054 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.524 9.491 -3.161 1.00 0.00 H new ATOM 0 HG23 THR A 6 -1.751 7.832 -2.560 1.00 0.00 H new ATOM 355 N ALA A 26 4.066 5.128 -2.225 1.00 0.00 N ATOM 356 CA ALA A 26 4.519 3.835 -2.735 1.00 0.00 C ATOM 357 C ALA A 26 4.066 3.599 -4.178 1.00 0.00 C ATOM 358 O ALA A 26 3.287 4.378 -4.731 1.00 0.00 O ATOM 359 CB ALA A 26 4.008 2.718 -1.836 1.00 0.00 C ATOM 0 HA ALA A 26 5.609 3.839 -2.731 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.349 1.757 -2.221 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.391 2.861 -0.825 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.918 2.736 -1.817 1.00 0.00 H new ATOM 365 N VAL A 27 4.561 2.513 -4.778 1.00 0.00 N ATOM 366 CA VAL A 27 4.214 2.159 -6.154 1.00 0.00 C ATOM 367 C VAL A 27 3.707 0.717 -6.241 1.00 0.00 C ATOM 368 O VAL A 27 4.443 -0.227 -5.951 1.00 0.00 O ATOM 369 CB VAL A 27 5.418 2.333 -7.108 1.00 0.00 C ATOM 370 CG1 VAL A 27 5.657 3.808 -7.403 1.00 0.00 C ATOM 371 CG2 VAL A 27 6.673 1.691 -6.528 1.00 0.00 C ATOM 0 H VAL A 27 5.206 1.862 -4.329 1.00 0.00 H new ATOM 0 HA VAL A 27 3.421 2.839 -6.463 1.00 0.00 H new ATOM 0 HB VAL A 27 5.183 1.827 -8.044 1.00 0.00 H new ATOM 0 HG11 VAL A 27 6.508 3.911 -8.076 1.00 0.00 H new ATOM 0 HG12 VAL A 27 4.770 4.234 -7.872 1.00 0.00 H new ATOM 0 HG13 VAL A 27 5.864 4.336 -6.472 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.505 1.828 -7.219 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.913 2.159 -5.574 1.00 0.00 H new ATOM 0 HG23 VAL A 27 6.500 0.626 -6.376 1.00 0.00 H new ATOM 381 N CYS A 28 2.440 0.556 -6.628 1.00 0.00 N ATOM 382 CA CYS A 28 1.825 -0.766 -6.739 1.00 0.00 C ATOM 383 C CYS A 28 2.525 -1.638 -7.786 1.00 0.00 C ATOM 384 O CYS A 28 3.081 -1.131 -8.763 1.00 0.00 O ATOM 385 CB CYS A 28 0.340 -0.631 -7.069 1.00 0.00 C ATOM 386 SG CYS A 28 -0.476 -2.206 -7.481 1.00 0.00 S ATOM 0 H CYS A 28 1.819 1.328 -6.870 1.00 0.00 H new ATOM 0 HA CYS A 28 1.936 -1.262 -5.775 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.171 -0.181 -6.218 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.226 0.055 -7.908 1.00 0.00 H new ATOM 0 HG CYS A 28 -0.036 -3.142 -6.693 1.00 0.00 H new ATOM 391 N SER A 29 2.496 -2.955 -7.562 1.00 0.00 N ATOM 392 CA SER A 29 3.131 -3.915 -8.467 1.00 0.00 C ATOM 393 C SER A 29 2.115 -4.621 -9.370 1.00 0.00 C ATOM 394 O SER A 29 2.442 -4.981 -10.502 1.00 0.00 O ATOM 395 CB SER A 29 3.918 -4.962 -7.671 1.00 0.00 C ATOM 396 OG SER A 29 4.317 -4.461 -6.405 1.00 0.00 O ATOM 0 H SER A 29 2.037 -3.381 -6.757 1.00 0.00 H new ATOM 0 HA SER A 29 3.809 -3.347 -9.104 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.305 -5.853 -7.534 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.799 -5.265 -8.238 1.00 0.00 H new ATOM 0 HG SER A 29 4.815 -5.153 -5.922 1.00 0.00 H new ATOM 402 N ILE A 30 0.887 -4.827 -8.877 1.00 0.00 N ATOM 403 CA ILE A 30 -0.143 -5.500 -9.665 1.00 0.00 C ATOM 404 C ILE A 30 -0.588 -4.638 -10.846 1.00 0.00 C ATOM 405 O ILE A 30 -0.995 -5.161 -11.886 1.00 0.00 O ATOM 406 CB ILE A 30 -1.378 -5.862 -8.799 1.00 0.00 C ATOM 407 CG1 ILE A 30 -1.094 -7.109 -7.957 1.00 0.00 C ATOM 408 CG2 ILE A 30 -2.611 -6.087 -9.673 1.00 0.00 C ATOM 409 CD1 ILE A 30 -0.862 -6.812 -6.492 1.00 0.00 C ATOM 0 H ILE A 30 0.588 -4.539 -7.945 1.00 0.00 H new ATOM 0 HA ILE A 30 0.302 -6.421 -10.043 1.00 0.00 H new ATOM 0 HB ILE A 30 -1.579 -5.024 -8.131 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -1.933 -7.799 -8.051 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -0.217 -7.617 -8.359 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.463 -6.339 -9.042 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.831 -5.178 -10.233 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.420 -6.904 -10.368 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.667 -7.742 -5.959 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -0.005 -6.147 -6.387 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -1.747 -6.332 -6.073 1.00 0.00 H new ATOM 421 N CYS A 31 -0.524 -3.318 -10.678 1.00 0.00 N ATOM 422 CA CYS A 31 -0.938 -2.394 -11.724 1.00 0.00 C ATOM 423 C CYS A 31 0.045 -1.232 -11.865 1.00 0.00 C ATOM 424 O CYS A 31 0.647 -0.792 -10.884 1.00 0.00 O ATOM 425 CB CYS A 31 -2.347 -1.879 -11.413 1.00 0.00 C ATOM 426 SG CYS A 31 -2.403 -0.516 -10.203 1.00 0.00 S ATOM 0 H CYS A 31 -0.189 -2.868 -9.826 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.947 -2.924 -12.676 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.811 -1.544 -12.341 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.948 -2.707 -11.037 1.00 0.00 H new ATOM 0 HG CYS A 31 -1.794 -0.878 -9.113 1.00 0.00 H new ATOM 431 N MET A 32 0.198 -0.738 -13.094 1.00 0.00 N ATOM 432 CA MET A 32 1.103 0.378 -13.373 1.00 0.00 C ATOM 433 C MET A 32 0.307 1.659 -13.628 1.00 0.00 C ATOM 434 O MET A 32 0.514 2.342 -14.634 1.00 0.00 O ATOM 435 CB MET A 32 1.996 0.064 -14.582 1.00 0.00 C ATOM 436 CG MET A 32 2.814 -1.210 -14.436 1.00 0.00 C ATOM 437 SD MET A 32 4.165 -1.308 -15.630 1.00 0.00 S ATOM 438 CE MET A 32 5.402 -2.195 -14.685 1.00 0.00 C ATOM 0 H MET A 32 -0.294 -1.094 -13.914 1.00 0.00 H new ATOM 0 HA MET A 32 1.740 0.526 -12.501 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.370 -0.019 -15.471 1.00 0.00 H new ATOM 0 HB3 MET A 32 2.674 0.901 -14.747 1.00 0.00 H new ATOM 0 HG2 MET A 32 3.222 -1.262 -13.426 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.160 -2.073 -14.561 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.296 -2.331 -15.293 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.655 -1.625 -13.791 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.009 -3.169 -14.395 1.00 0.00 H new ATOM 524 N SER A 39 -10.316 7.069 -6.243 1.00 0.00 N ATOM 525 CA SER A 39 -9.432 6.987 -5.079 1.00 0.00 C ATOM 526 C SER A 39 -9.045 5.537 -4.784 1.00 0.00 C ATOM 527 O SER A 39 -9.909 4.662 -4.695 1.00 0.00 O ATOM 528 CB SER A 39 -10.115 7.600 -3.853 1.00 0.00 C ATOM 529 OG SER A 39 -9.235 7.649 -2.744 1.00 0.00 O ATOM 0 HA SER A 39 -8.525 7.547 -5.305 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.460 8.606 -4.091 1.00 0.00 H new ATOM 0 HB3 SER A 39 -10.997 7.014 -3.594 1.00 0.00 H new ATOM 0 HG SER A 39 -9.697 8.046 -1.977 1.00 0.00 H new ATOM 535 N ASN A 40 -7.742 5.292 -4.627 1.00 0.00 N ATOM 536 CA ASN A 40 -7.237 3.948 -4.335 1.00 0.00 C ATOM 537 C ASN A 40 -6.348 3.952 -3.089 1.00 0.00 C ATOM 538 O ASN A 40 -5.921 5.012 -2.624 1.00 0.00 O ATOM 539 CB ASN A 40 -6.459 3.391 -5.537 1.00 0.00 C ATOM 540 CG ASN A 40 -5.374 4.334 -6.027 1.00 0.00 C ATOM 541 OD1 ASN A 40 -5.562 5.058 -7.002 1.00 0.00 O ATOM 542 ND2 ASN A 40 -4.229 4.327 -5.351 1.00 0.00 N ATOM 0 H ASN A 40 -7.017 6.006 -4.697 1.00 0.00 H new ATOM 0 HA ASN A 40 -8.095 3.304 -4.141 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -6.008 2.438 -5.261 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -7.154 3.190 -6.352 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -3.464 4.939 -5.636 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -4.115 3.710 -4.547 1.00 0.00 H new ATOM 549 N VAL A 41 -6.072 2.760 -2.551 1.00 0.00 N ATOM 550 CA VAL A 41 -5.234 2.634 -1.357 1.00 0.00 C ATOM 551 C VAL A 41 -4.142 1.578 -1.536 1.00 0.00 C ATOM 552 O VAL A 41 -4.434 0.394 -1.714 1.00 0.00 O ATOM 553 CB VAL A 41 -6.067 2.280 -0.103 1.00 0.00 C ATOM 554 CG1 VAL A 41 -6.886 3.479 0.352 1.00 0.00 C ATOM 555 CG2 VAL A 41 -6.969 1.080 -0.364 1.00 0.00 C ATOM 0 H VAL A 41 -6.415 1.874 -2.922 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.769 3.610 -1.215 1.00 0.00 H new ATOM 0 HB VAL A 41 -5.375 2.012 0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -7.465 3.210 1.235 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -6.218 4.305 0.594 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -7.563 3.782 -0.447 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.543 0.854 0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -7.652 1.309 -1.182 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -6.359 0.217 -0.631 1.00 0.00 H new ATOM 565 N ILE A 42 -2.884 2.015 -1.472 1.00 0.00 N ATOM 566 CA ILE A 42 -1.745 1.108 -1.611 1.00 0.00 C ATOM 567 C ILE A 42 -1.365 0.520 -0.250 1.00 0.00 C ATOM 568 O ILE A 42 -1.724 1.072 0.791 1.00 0.00 O ATOM 569 CB ILE A 42 -0.522 1.819 -2.240 1.00 0.00 C ATOM 570 CG1 ILE A 42 0.486 0.791 -2.764 1.00 0.00 C ATOM 571 CG2 ILE A 42 0.141 2.762 -1.241 1.00 0.00 C ATOM 572 CD1 ILE A 42 1.175 1.217 -4.042 1.00 0.00 C ATOM 0 H ILE A 42 -2.628 2.991 -1.325 1.00 0.00 H new ATOM 0 HA ILE A 42 -2.046 0.302 -2.281 1.00 0.00 H new ATOM 0 HB ILE A 42 -0.875 2.417 -3.080 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.240 0.610 -1.998 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -0.028 -0.155 -2.936 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.997 3.247 -1.711 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.576 3.519 -0.924 1.00 0.00 H new ATOM 0 HG23 ILE A 42 0.477 2.195 -0.373 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.874 0.441 -4.354 1.00 0.00 H new ATOM 0 HD12 ILE A 42 0.430 1.370 -4.823 1.00 0.00 H new ATOM 0 HD13 ILE A 42 1.717 2.147 -3.870 1.00 0.00 H new ATOM 584 N LEU A 43 -0.644 -0.603 -0.259 1.00 0.00 N ATOM 585 CA LEU A 43 -0.234 -1.254 0.981 1.00 0.00 C ATOM 586 C LEU A 43 1.229 -1.660 0.934 1.00 0.00 C ATOM 587 O LEU A 43 1.657 -2.359 0.019 1.00 0.00 O ATOM 588 CB LEU A 43 -1.108 -2.480 1.254 1.00 0.00 C ATOM 589 CG LEU A 43 -2.572 -2.167 1.552 1.00 0.00 C ATOM 590 CD1 LEU A 43 -3.372 -3.449 1.720 1.00 0.00 C ATOM 591 CD2 LEU A 43 -2.687 -1.299 2.794 1.00 0.00 C ATOM 0 H LEU A 43 -0.335 -1.076 -1.108 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.362 -0.536 1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -1.061 -3.142 0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.689 -3.027 2.098 1.00 0.00 H new ATOM 0 HG LEU A 43 -2.984 -1.616 0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -4.413 -3.203 1.932 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -3.317 -4.035 0.803 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -2.961 -4.029 2.546 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.737 -1.085 2.992 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.256 -1.825 3.646 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.150 -0.364 2.635 1.00 0.00 H new ATOM 603 N PHE A 44 1.984 -1.214 1.931 1.00 0.00 N ATOM 604 CA PHE A 44 3.411 -1.516 2.021 1.00 0.00 C ATOM 605 C PHE A 44 3.680 -2.522 3.133 1.00 0.00 C ATOM 606 O PHE A 44 3.135 -2.398 4.232 1.00 0.00 O ATOM 607 CB PHE A 44 4.195 -0.231 2.280 1.00 0.00 C ATOM 608 CG PHE A 44 5.471 -0.132 1.496 1.00 0.00 C ATOM 609 CD1 PHE A 44 5.442 0.049 0.123 1.00 0.00 C ATOM 610 CD2 PHE A 44 6.699 -0.220 2.133 1.00 0.00 C ATOM 611 CE1 PHE A 44 6.616 0.145 -0.601 1.00 0.00 C ATOM 612 CE2 PHE A 44 7.875 -0.126 1.416 1.00 0.00 C ATOM 613 CZ PHE A 44 7.835 0.057 0.047 1.00 0.00 C ATOM 0 H PHE A 44 1.630 -0.638 2.695 1.00 0.00 H new ATOM 0 HA PHE A 44 3.734 -1.953 1.076 1.00 0.00 H new ATOM 0 HB2 PHE A 44 3.564 0.624 2.038 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.427 -0.166 3.343 1.00 0.00 H new ATOM 0 HD1 PHE A 44 4.492 0.116 -0.387 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.736 -0.364 3.203 1.00 0.00 H new ATOM 0 HE1 PHE A 44 6.581 0.288 -1.671 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.825 -0.195 1.925 1.00 0.00 H new ATOM 0 HZ PHE A 44 8.754 0.131 -0.516 1.00 0.00 H new ATOM 623 N CYS A 45 4.525 -3.518 2.856 1.00 0.00 N ATOM 624 CA CYS A 45 4.847 -4.528 3.862 1.00 0.00 C ATOM 625 C CYS A 45 5.619 -3.910 5.029 1.00 0.00 C ATOM 626 O CYS A 45 6.303 -2.896 4.866 1.00 0.00 O ATOM 627 CB CYS A 45 5.646 -5.682 3.256 1.00 0.00 C ATOM 628 SG CYS A 45 5.648 -7.174 4.298 1.00 0.00 S ATOM 0 H CYS A 45 4.991 -3.645 1.958 1.00 0.00 H new ATOM 0 HA CYS A 45 3.904 -4.926 4.238 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.231 -5.929 2.279 1.00 0.00 H new ATOM 0 HB3 CYS A 45 6.674 -5.358 3.093 1.00 0.00 H new ATOM 0 HG CYS A 45 4.920 -6.966 5.355 1.00 0.00 H new ATOM 633 N ASP A 46 5.499 -4.522 6.208 1.00 0.00 N ATOM 634 CA ASP A 46 6.175 -4.027 7.406 1.00 0.00 C ATOM 635 C ASP A 46 7.615 -4.539 7.510 1.00 0.00 C ATOM 636 O ASP A 46 8.411 -3.992 8.275 1.00 0.00 O ATOM 637 CB ASP A 46 5.382 -4.403 8.662 1.00 0.00 C ATOM 638 CG ASP A 46 4.478 -3.278 9.147 1.00 0.00 C ATOM 639 OD1 ASP A 46 4.290 -2.288 8.402 1.00 0.00 O ATOM 640 OD2 ASP A 46 3.954 -3.389 10.274 1.00 0.00 O ATOM 0 H ASP A 46 4.940 -5.362 6.358 1.00 0.00 H new ATOM 0 HA ASP A 46 6.222 -2.941 7.325 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.777 -5.285 8.454 1.00 0.00 H new ATOM 0 HB3 ASP A 46 6.076 -4.674 9.457 1.00 0.00 H new ATOM 645 N MET A 47 7.958 -5.567 6.732 1.00 0.00 N ATOM 646 CA MET A 47 9.312 -6.108 6.738 1.00 0.00 C ATOM 647 C MET A 47 9.824 -6.238 5.306 1.00 0.00 C ATOM 648 O MET A 47 10.831 -6.902 5.052 1.00 0.00 O ATOM 649 CB MET A 47 9.338 -7.470 7.437 1.00 0.00 C ATOM 650 CG MET A 47 9.260 -7.382 8.953 1.00 0.00 C ATOM 651 SD MET A 47 9.996 -8.814 9.766 1.00 0.00 S ATOM 652 CE MET A 47 10.445 -8.118 11.354 1.00 0.00 C ATOM 0 H MET A 47 7.317 -6.038 6.093 1.00 0.00 H new ATOM 0 HA MET A 47 9.962 -5.427 7.286 1.00 0.00 H new ATOM 0 HB2 MET A 47 8.504 -8.071 7.074 1.00 0.00 H new ATOM 0 HB3 MET A 47 10.253 -7.993 7.159 1.00 0.00 H new ATOM 0 HG2 MET A 47 9.767 -6.477 9.288 1.00 0.00 H new ATOM 0 HG3 MET A 47 8.217 -7.293 9.255 1.00 0.00 H new ATOM 0 HE1 MET A 47 10.913 -8.887 11.969 1.00 0.00 H new ATOM 0 HE2 MET A 47 11.145 -7.296 11.206 1.00 0.00 H new ATOM 0 HE3 MET A 47 9.551 -7.747 11.855 1.00 0.00 H new ATOM 662 N CYS A 48 9.104 -5.608 4.372 1.00 0.00 N ATOM 663 CA CYS A 48 9.446 -5.661 2.965 1.00 0.00 C ATOM 664 C CYS A 48 9.009 -4.386 2.243 1.00 0.00 C ATOM 665 O CYS A 48 8.534 -3.437 2.871 1.00 0.00 O ATOM 666 CB CYS A 48 8.757 -6.870 2.335 1.00 0.00 C ATOM 667 SG CYS A 48 8.982 -8.435 3.238 1.00 0.00 S ATOM 0 H CYS A 48 8.274 -5.052 4.578 1.00 0.00 H new ATOM 0 HA CYS A 48 10.528 -5.749 2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 48 7.690 -6.662 2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.132 -6.996 1.319 1.00 0.00 H new ATOM 0 HG CYS A 48 9.939 -8.301 4.107 1.00 0.00 H new ATOM 672 N ASN A 49 9.157 -4.383 0.918 1.00 0.00 N ATOM 673 CA ASN A 49 8.763 -3.245 0.092 1.00 0.00 C ATOM 674 C ASN A 49 7.544 -3.587 -0.772 1.00 0.00 C ATOM 675 O ASN A 49 7.229 -2.865 -1.719 1.00 0.00 O ATOM 676 CB ASN A 49 9.921 -2.799 -0.805 1.00 0.00 C ATOM 677 CG ASN A 49 11.160 -2.417 -0.019 1.00 0.00 C ATOM 678 OD1 ASN A 49 11.130 -1.505 0.808 1.00 0.00 O ATOM 679 ND2 ASN A 49 12.264 -3.111 -0.277 1.00 0.00 N ATOM 0 H ASN A 49 9.550 -5.163 0.392 1.00 0.00 H new ATOM 0 HA ASN A 49 8.498 -2.428 0.763 1.00 0.00 H new ATOM 0 HB2 ASN A 49 10.169 -3.604 -1.497 1.00 0.00 H new ATOM 0 HB3 ASN A 49 9.601 -1.948 -1.407 1.00 0.00 H new ATOM 0 HD21 ASN A 49 13.129 -2.895 0.218 1.00 0.00 H new ATOM 0 HD22 ASN A 49 12.246 -3.859 -0.970 1.00 0.00 H new ATOM 686 N LEU A 50 6.864 -4.697 -0.451 1.00 0.00 N ATOM 687 CA LEU A 50 5.693 -5.125 -1.209 1.00 0.00 C ATOM 688 C LEU A 50 4.598 -4.060 -1.174 1.00 0.00 C ATOM 689 O LEU A 50 3.806 -4.002 -0.233 1.00 0.00 O ATOM 690 CB LEU A 50 5.156 -6.455 -0.665 1.00 0.00 C ATOM 691 CG LEU A 50 3.976 -7.048 -1.443 1.00 0.00 C ATOM 692 CD1 LEU A 50 4.466 -7.806 -2.669 1.00 0.00 C ATOM 693 CD2 LEU A 50 3.150 -7.957 -0.544 1.00 0.00 C ATOM 0 H LEU A 50 7.109 -5.309 0.327 1.00 0.00 H new ATOM 0 HA LEU A 50 5.998 -5.268 -2.246 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.969 -7.182 -0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 50 4.851 -6.309 0.371 1.00 0.00 H new ATOM 0 HG LEU A 50 3.341 -6.229 -1.782 1.00 0.00 H new ATOM 0 HD11 LEU A 50 3.612 -8.219 -3.207 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.013 -7.126 -3.323 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.124 -8.617 -2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.316 -8.370 -1.112 1.00 0.00 H new ATOM 0 HD22 LEU A 50 3.776 -8.770 -0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 50 2.766 -7.383 0.299 1.00 0.00 H new ATOM 705 N ALA A 51 4.566 -3.224 -2.208 1.00 0.00 N ATOM 706 CA ALA A 51 3.573 -2.162 -2.308 1.00 0.00 C ATOM 707 C ALA A 51 2.487 -2.539 -3.310 1.00 0.00 C ATOM 708 O ALA A 51 2.726 -2.535 -4.515 1.00 0.00 O ATOM 709 CB ALA A 51 4.231 -0.852 -2.719 1.00 0.00 C ATOM 0 H ALA A 51 5.219 -3.263 -2.990 1.00 0.00 H new ATOM 0 HA ALA A 51 3.115 -2.030 -1.328 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.474 -0.071 -2.789 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.976 -0.570 -1.975 1.00 0.00 H new ATOM 0 HB3 ALA A 51 4.714 -0.976 -3.688 1.00 0.00 H new ATOM 715 N VAL A 52 1.299 -2.881 -2.808 1.00 0.00 N ATOM 716 CA VAL A 52 0.186 -3.268 -3.675 1.00 0.00 C ATOM 717 C VAL A 52 -1.154 -2.828 -3.092 1.00 0.00 C ATOM 718 O VAL A 52 -1.382 -2.962 -1.888 1.00 0.00 O ATOM 719 CB VAL A 52 0.153 -4.795 -3.912 1.00 0.00 C ATOM 720 CG1 VAL A 52 1.280 -5.219 -4.843 1.00 0.00 C ATOM 721 CG2 VAL A 52 0.231 -5.552 -2.591 1.00 0.00 C ATOM 0 H VAL A 52 1.084 -2.898 -1.811 1.00 0.00 H new ATOM 0 HA VAL A 52 0.347 -2.763 -4.628 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.796 -5.043 -4.388 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.239 -6.297 -4.997 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.171 -4.711 -5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.239 -4.952 -4.399 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.206 -6.624 -2.784 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.159 -5.297 -2.080 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -0.616 -5.277 -1.963 1.00 0.00 H new ATOM 731 N HIS A 53 -2.050 -2.324 -3.943 1.00 0.00 N ATOM 732 CA HIS A 53 -3.373 -1.900 -3.481 1.00 0.00 C ATOM 733 C HIS A 53 -4.118 -3.089 -2.873 1.00 0.00 C ATOM 734 O HIS A 53 -3.982 -4.217 -3.349 1.00 0.00 O ATOM 735 CB HIS A 53 -4.207 -1.309 -4.628 1.00 0.00 C ATOM 736 CG HIS A 53 -3.555 -0.165 -5.338 1.00 0.00 C ATOM 737 ND1 HIS A 53 -3.001 -0.320 -6.584 1.00 0.00 N ATOM 738 CD2 HIS A 53 -3.412 1.126 -4.949 1.00 0.00 C ATOM 739 CE1 HIS A 53 -2.536 0.868 -6.927 1.00 0.00 C ATOM 740 NE2 HIS A 53 -2.761 1.778 -5.968 1.00 0.00 N ATOM 0 H HIS A 53 -1.887 -2.201 -4.942 1.00 0.00 H new ATOM 0 HA HIS A 53 -3.230 -1.126 -2.727 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -4.419 -2.097 -5.351 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -5.165 -0.976 -4.230 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.957 -1.178 -7.134 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -3.746 1.559 -4.017 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -2.038 1.080 -7.862 1.00 0.00 H new ATOM 748 N GLN A 54 -4.904 -2.837 -1.826 1.00 0.00 N ATOM 749 CA GLN A 54 -5.666 -3.906 -1.176 1.00 0.00 C ATOM 750 C GLN A 54 -6.675 -4.541 -2.141 1.00 0.00 C ATOM 751 O GLN A 54 -7.117 -5.669 -1.927 1.00 0.00 O ATOM 752 CB GLN A 54 -6.385 -3.383 0.075 1.00 0.00 C ATOM 753 CG GLN A 54 -7.464 -2.347 -0.210 1.00 0.00 C ATOM 754 CD GLN A 54 -8.838 -2.788 0.262 1.00 0.00 C ATOM 755 OE1 GLN A 54 -9.788 -2.834 -0.519 1.00 0.00 O ATOM 756 NE2 GLN A 54 -8.950 -3.116 1.546 1.00 0.00 N ATOM 0 H GLN A 54 -5.030 -1.913 -1.413 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.956 -4.675 -0.874 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -6.836 -4.225 0.600 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -5.647 -2.946 0.748 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -7.200 -1.409 0.279 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -7.498 -2.149 -1.281 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -8.136 -3.063 2.159 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -9.850 -3.420 1.918 1.00 0.00 H new ATOM 765 N GLU A 55 -7.008 -3.824 -3.217 1.00 0.00 N ATOM 766 CA GLU A 55 -7.929 -4.331 -4.229 1.00 0.00 C ATOM 767 C GLU A 55 -7.149 -5.083 -5.296 1.00 0.00 C ATOM 768 O GLU A 55 -7.655 -6.011 -5.927 1.00 0.00 O ATOM 769 CB GLU A 55 -8.719 -3.184 -4.863 1.00 0.00 C ATOM 770 CG GLU A 55 -10.190 -3.169 -4.472 1.00 0.00 C ATOM 771 CD GLU A 55 -11.077 -2.559 -5.541 1.00 0.00 C ATOM 772 OE1 GLU A 55 -10.769 -1.441 -6.005 1.00 0.00 O ATOM 773 OE2 GLU A 55 -12.084 -3.198 -5.912 1.00 0.00 O ATOM 0 H GLU A 55 -6.651 -2.888 -3.407 1.00 0.00 H new ATOM 0 HA GLU A 55 -8.636 -5.010 -3.753 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.265 -2.237 -4.573 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -8.641 -3.256 -5.948 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -10.518 -4.189 -4.273 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -10.309 -2.609 -3.545 1.00 0.00 H new ATOM 780 N CYS A 56 -5.902 -4.659 -5.476 1.00 0.00 N ATOM 781 CA CYS A 56 -5.003 -5.251 -6.441 1.00 0.00 C ATOM 782 C CYS A 56 -4.503 -6.601 -5.939 1.00 0.00 C ATOM 783 O CYS A 56 -4.319 -7.536 -6.718 1.00 0.00 O ATOM 784 CB CYS A 56 -3.829 -4.303 -6.667 1.00 0.00 C ATOM 785 SG CYS A 56 -3.786 -3.542 -8.321 1.00 0.00 S ATOM 0 H CYS A 56 -5.491 -3.889 -4.949 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.530 -5.412 -7.381 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -3.866 -3.513 -5.917 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -2.900 -4.850 -6.508 1.00 0.00 H new ATOM 0 HG CYS A 56 -2.669 -2.895 -8.472 1.00 0.00 H new ATOM 790 N TYR A 57 -4.285 -6.689 -4.629 1.00 0.00 N ATOM 791 CA TYR A 57 -3.806 -7.917 -4.013 1.00 0.00 C ATOM 792 C TYR A 57 -4.964 -8.860 -3.670 1.00 0.00 C ATOM 793 O TYR A 57 -4.799 -10.081 -3.667 1.00 0.00 O ATOM 794 CB TYR A 57 -3.001 -7.596 -2.751 1.00 0.00 C ATOM 795 CG TYR A 57 -2.095 -8.722 -2.297 1.00 0.00 C ATOM 796 CD1 TYR A 57 -0.902 -8.988 -2.957 1.00 0.00 C ATOM 797 CD2 TYR A 57 -2.434 -9.516 -1.208 1.00 0.00 C ATOM 798 CE1 TYR A 57 -0.071 -10.014 -2.545 1.00 0.00 C ATOM 799 CE2 TYR A 57 -1.607 -10.541 -0.789 1.00 0.00 C ATOM 800 CZ TYR A 57 -0.428 -10.786 -1.459 1.00 0.00 C ATOM 801 OH TYR A 57 0.399 -11.805 -1.044 1.00 0.00 O ATOM 0 H TYR A 57 -4.434 -5.921 -3.975 1.00 0.00 H new ATOM 0 HA TYR A 57 -3.162 -8.422 -4.733 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -2.396 -6.708 -2.934 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -3.692 -7.351 -1.944 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -0.619 -8.384 -3.806 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -3.358 -9.329 -0.681 1.00 0.00 H new ATOM 0 HE1 TYR A 57 0.852 -10.210 -3.071 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -1.884 -11.148 0.060 1.00 0.00 H new ATOM 0 HH TYR A 57 0.004 -12.251 -0.266 1.00 0.00 H new ATOM 811 N GLY A 58 -6.131 -8.285 -3.374 1.00 0.00 N ATOM 812 CA GLY A 58 -7.296 -9.084 -3.024 1.00 0.00 C ATOM 813 C GLY A 58 -7.480 -9.209 -1.520 1.00 0.00 C ATOM 814 O GLY A 58 -7.932 -10.246 -1.028 1.00 0.00 O ATOM 0 H GLY A 58 -6.289 -7.277 -3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -8.187 -8.633 -3.460 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.196 -10.078 -3.459 1.00 0.00 H new ATOM 818 N VAL A 59 -7.132 -8.149 -0.790 1.00 0.00 N ATOM 819 CA VAL A 59 -7.256 -8.135 0.663 1.00 0.00 C ATOM 820 C VAL A 59 -8.696 -7.824 1.082 1.00 0.00 C ATOM 821 O VAL A 59 -9.306 -6.887 0.565 1.00 0.00 O ATOM 822 CB VAL A 59 -6.300 -7.100 1.296 1.00 0.00 C ATOM 823 CG1 VAL A 59 -6.308 -7.210 2.812 1.00 0.00 C ATOM 824 CG2 VAL A 59 -4.887 -7.272 0.755 1.00 0.00 C ATOM 0 H VAL A 59 -6.760 -7.286 -1.186 1.00 0.00 H new ATOM 0 HA VAL A 59 -6.984 -9.127 1.023 1.00 0.00 H new ATOM 0 HB VAL A 59 -6.653 -6.105 1.026 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -5.627 -6.471 3.234 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -7.316 -7.029 3.185 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -5.986 -8.209 3.106 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -4.229 -6.533 1.214 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -4.527 -8.274 0.990 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.892 -7.132 -0.326 1.00 0.00 H new ATOM 834 N PRO A 60 -9.261 -8.612 2.021 1.00 0.00 N ATOM 835 CA PRO A 60 -10.639 -8.417 2.495 1.00 0.00 C ATOM 836 C PRO A 60 -10.823 -7.115 3.280 1.00 0.00 C ATOM 837 O PRO A 60 -11.794 -6.388 3.067 1.00 0.00 O ATOM 838 CB PRO A 60 -10.889 -9.634 3.394 1.00 0.00 C ATOM 839 CG PRO A 60 -9.535 -10.078 3.825 1.00 0.00 C ATOM 840 CD PRO A 60 -8.608 -9.758 2.685 1.00 0.00 C ATOM 0 HA PRO A 60 -11.339 -8.336 1.664 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -11.510 -9.371 4.251 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -11.410 -10.424 2.853 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -9.227 -9.562 4.734 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -9.527 -11.145 4.046 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -7.610 -9.501 3.039 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -8.498 -10.605 2.008 1.00 0.00 H new ATOM 848 N TYR A 61 -9.889 -6.829 4.185 1.00 0.00 N ATOM 849 CA TYR A 61 -9.948 -5.616 4.999 1.00 0.00 C ATOM 850 C TYR A 61 -8.540 -5.113 5.317 1.00 0.00 C ATOM 851 O TYR A 61 -7.556 -5.634 4.793 1.00 0.00 O ATOM 852 CB TYR A 61 -10.724 -5.881 6.296 1.00 0.00 C ATOM 853 CG TYR A 61 -10.039 -6.867 7.221 1.00 0.00 C ATOM 854 CD1 TYR A 61 -10.038 -8.223 6.933 1.00 0.00 C ATOM 855 CD2 TYR A 61 -9.392 -6.439 8.374 1.00 0.00 C ATOM 856 CE1 TYR A 61 -9.412 -9.130 7.765 1.00 0.00 C ATOM 857 CE2 TYR A 61 -8.763 -7.339 9.214 1.00 0.00 C ATOM 858 CZ TYR A 61 -8.777 -8.683 8.905 1.00 0.00 C ATOM 859 OH TYR A 61 -8.148 -9.583 9.737 1.00 0.00 O ATOM 0 H TYR A 61 -9.081 -7.422 4.373 1.00 0.00 H new ATOM 0 HA TYR A 61 -10.469 -4.846 4.431 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -10.866 -4.938 6.824 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -11.716 -6.258 6.046 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -10.536 -8.576 6.042 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -9.380 -5.387 8.618 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -9.420 -10.183 7.525 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -8.264 -6.992 10.107 1.00 0.00 H new ATOM 0 HH TYR A 61 -7.749 -9.105 10.494 1.00 0.00 H new ATOM 869 N ILE A 62 -8.445 -4.101 6.177 1.00 0.00 N ATOM 870 CA ILE A 62 -7.151 -3.540 6.557 1.00 0.00 C ATOM 871 C ILE A 62 -6.936 -3.623 8.069 1.00 0.00 C ATOM 872 O ILE A 62 -7.423 -2.777 8.821 1.00 0.00 O ATOM 873 CB ILE A 62 -7.009 -2.074 6.093 1.00 0.00 C ATOM 874 CG1 ILE A 62 -7.291 -1.958 4.592 1.00 0.00 C ATOM 875 CG2 ILE A 62 -5.616 -1.549 6.415 1.00 0.00 C ATOM 876 CD1 ILE A 62 -7.766 -0.586 4.168 1.00 0.00 C ATOM 0 H ILE A 62 -9.246 -3.654 6.623 1.00 0.00 H new ATOM 0 HA ILE A 62 -6.388 -4.137 6.057 1.00 0.00 H new ATOM 0 HB ILE A 62 -7.740 -1.469 6.629 1.00 0.00 H new ATOM 0 HG12 ILE A 62 -6.384 -2.205 4.040 1.00 0.00 H new ATOM 0 HG13 ILE A 62 -8.044 -2.696 4.314 1.00 0.00 H new ATOM 0 HG21 ILE A 62 -5.531 -0.515 6.082 1.00 0.00 H new ATOM 0 HG22 ILE A 62 -5.448 -1.599 7.491 1.00 0.00 H new ATOM 0 HG23 ILE A 62 -4.871 -2.157 5.903 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -7.945 -0.579 3.093 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -8.691 -0.343 4.692 1.00 0.00 H new ATOM 0 HD13 ILE A 62 -7.005 0.155 4.413 1.00 0.00 H new ATOM 888 N PRO A 63 -6.203 -4.656 8.531 1.00 0.00 N ATOM 889 CA PRO A 63 -5.917 -4.861 9.961 1.00 0.00 C ATOM 890 C PRO A 63 -5.183 -3.677 10.590 1.00 0.00 C ATOM 891 O PRO A 63 -4.518 -2.906 9.894 1.00 0.00 O ATOM 892 CB PRO A 63 -5.026 -6.109 9.979 1.00 0.00 C ATOM 893 CG PRO A 63 -5.290 -6.795 8.683 1.00 0.00 C ATOM 894 CD PRO A 63 -5.599 -5.709 7.694 1.00 0.00 C ATOM 0 HA PRO A 63 -6.834 -4.967 10.540 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -3.974 -5.841 10.076 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -5.269 -6.754 10.823 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -4.424 -7.376 8.366 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -6.125 -7.490 8.773 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -4.700 -5.356 7.189 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -6.286 -6.052 6.920 1.00 0.00 H new ATOM 902 N GLU A 64 -5.305 -3.542 11.913 1.00 0.00 N ATOM 903 CA GLU A 64 -4.656 -2.454 12.643 1.00 0.00 C ATOM 904 C GLU A 64 -3.346 -2.915 13.291 1.00 0.00 C ATOM 905 O GLU A 64 -2.954 -2.412 14.348 1.00 0.00 O ATOM 906 CB GLU A 64 -5.606 -1.900 13.711 1.00 0.00 C ATOM 907 CG GLU A 64 -6.445 -0.725 13.230 1.00 0.00 C ATOM 908 CD GLU A 64 -7.580 -0.388 14.178 1.00 0.00 C ATOM 909 OE1 GLU A 64 -7.298 0.059 15.310 1.00 0.00 O ATOM 910 OE2 GLU A 64 -8.753 -0.569 13.787 1.00 0.00 O ATOM 0 H GLU A 64 -5.849 -4.175 12.500 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.416 -1.667 11.929 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -6.270 -2.698 14.044 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -5.023 -1.589 14.578 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -5.804 0.149 13.112 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -6.855 -0.955 12.247 1.00 0.00 H new ATOM 917 N GLY A 65 -2.665 -3.868 12.648 1.00 0.00 N ATOM 918 CA GLY A 65 -1.406 -4.369 13.173 1.00 0.00 C ATOM 919 C GLY A 65 -0.299 -4.345 12.135 1.00 0.00 C ATOM 920 O GLY A 65 -0.199 -3.401 11.349 1.00 0.00 O ATOM 0 H GLY A 65 -2.965 -4.299 11.774 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -1.108 -3.768 14.032 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -1.544 -5.390 13.530 1.00 0.00 H new ATOM 924 N GLN A 66 0.530 -5.388 12.131 1.00 0.00 N ATOM 925 CA GLN A 66 1.635 -5.486 11.180 1.00 0.00 C ATOM 926 C GLN A 66 1.227 -6.276 9.939 1.00 0.00 C ATOM 927 O GLN A 66 0.372 -7.162 10.006 1.00 0.00 O ATOM 928 CB GLN A 66 2.849 -6.153 11.833 1.00 0.00 C ATOM 929 CG GLN A 66 3.455 -5.347 12.974 1.00 0.00 C ATOM 930 CD GLN A 66 4.887 -5.750 13.274 1.00 0.00 C ATOM 931 OE1 GLN A 66 5.158 -6.427 14.266 1.00 0.00 O ATOM 932 NE2 GLN A 66 5.813 -5.339 12.414 1.00 0.00 N ATOM 0 H GLN A 66 0.457 -6.176 12.775 1.00 0.00 H new ATOM 0 HA GLN A 66 1.899 -4.473 10.878 1.00 0.00 H new ATOM 0 HB2 GLN A 66 2.555 -7.133 12.209 1.00 0.00 H new ATOM 0 HB3 GLN A 66 3.612 -6.320 11.073 1.00 0.00 H new ATOM 0 HG2 GLN A 66 3.425 -4.287 12.722 1.00 0.00 H new ATOM 0 HG3 GLN A 66 2.849 -5.479 13.870 1.00 0.00 H new ATOM 0 HE21 GLN A 66 5.545 -4.779 11.604 1.00 0.00 H new ATOM 0 HE22 GLN A 66 6.792 -5.583 12.563 1.00 0.00 H new ATOM 941 N TRP A 67 1.851 -5.954 8.806 1.00 0.00 N ATOM 942 CA TRP A 67 1.562 -6.636 7.551 1.00 0.00 C ATOM 943 C TRP A 67 2.795 -7.378 7.041 1.00 0.00 C ATOM 944 O TRP A 67 3.764 -6.758 6.602 1.00 0.00 O ATOM 945 CB TRP A 67 1.077 -5.640 6.491 1.00 0.00 C ATOM 946 CG TRP A 67 0.408 -6.299 5.319 1.00 0.00 C ATOM 947 CD1 TRP A 67 -0.481 -7.333 5.363 1.00 0.00 C ATOM 948 CD2 TRP A 67 0.580 -5.976 3.933 1.00 0.00 C ATOM 949 NE1 TRP A 67 -0.872 -7.675 4.092 1.00 0.00 N ATOM 950 CE2 TRP A 67 -0.236 -6.855 3.196 1.00 0.00 C ATOM 951 CE3 TRP A 67 1.343 -5.030 3.243 1.00 0.00 C ATOM 952 CZ2 TRP A 67 -0.311 -6.814 1.806 1.00 0.00 C ATOM 953 CZ3 TRP A 67 1.268 -4.992 1.863 1.00 0.00 C ATOM 954 CH2 TRP A 67 0.446 -5.878 1.158 1.00 0.00 C ATOM 0 H TRP A 67 2.560 -5.224 8.735 1.00 0.00 H new ATOM 0 HA TRP A 67 0.770 -7.361 7.740 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.380 -4.940 6.952 1.00 0.00 H new ATOM 0 HB3 TRP A 67 1.926 -5.057 6.135 1.00 0.00 H new ATOM 0 HD1 TRP A 67 -0.827 -7.813 6.267 1.00 0.00 H new ATOM 0 HE1 TRP A 67 -1.529 -8.418 3.853 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.980 -4.341 3.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 -0.944 -7.497 1.260 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 1.854 -4.266 1.320 1.00 0.00 H new ATOM 0 HH2 TRP A 67 0.409 -5.821 0.080 1.00 0.00 H new ATOM 965 N LEU A 68 2.744 -8.710 7.096 1.00 0.00 N ATOM 966 CA LEU A 68 3.849 -9.545 6.629 1.00 0.00 C ATOM 967 C LEU A 68 3.405 -10.382 5.434 1.00 0.00 C ATOM 968 O LEU A 68 2.679 -11.364 5.595 1.00 0.00 O ATOM 969 CB LEU A 68 4.354 -10.488 7.734 1.00 0.00 C ATOM 970 CG LEU A 68 5.197 -9.853 8.852 1.00 0.00 C ATOM 971 CD1 LEU A 68 6.634 -9.653 8.390 1.00 0.00 C ATOM 972 CD2 LEU A 68 4.596 -8.535 9.322 1.00 0.00 C ATOM 0 H LEU A 68 1.948 -9.233 7.460 1.00 0.00 H new ATOM 0 HA LEU A 68 4.661 -8.877 6.341 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.490 -10.970 8.191 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.946 -11.274 7.266 1.00 0.00 H new ATOM 0 HG LEU A 68 5.196 -10.538 9.700 1.00 0.00 H new ATOM 0 HD11 LEU A 68 7.215 -9.203 9.194 1.00 0.00 H new ATOM 0 HD12 LEU A 68 7.068 -10.617 8.124 1.00 0.00 H new ATOM 0 HD13 LEU A 68 6.648 -8.996 7.520 1.00 0.00 H new ATOM 0 HD21 LEU A 68 5.217 -8.113 10.112 1.00 0.00 H new ATOM 0 HD22 LEU A 68 4.550 -7.837 8.486 1.00 0.00 H new ATOM 0 HD23 LEU A 68 3.590 -8.710 9.705 1.00 0.00 H new ATOM 984 N CYS A 69 3.844 -9.995 4.239 1.00 0.00 N ATOM 985 CA CYS A 69 3.495 -10.722 3.024 1.00 0.00 C ATOM 986 C CYS A 69 3.924 -12.187 3.137 1.00 0.00 C ATOM 987 O CYS A 69 4.749 -12.542 3.980 1.00 0.00 O ATOM 988 CB CYS A 69 4.133 -10.060 1.796 1.00 0.00 C ATOM 989 SG CYS A 69 5.954 -10.124 1.755 1.00 0.00 S ATOM 0 H CYS A 69 4.442 -9.182 4.087 1.00 0.00 H new ATOM 0 HA CYS A 69 2.412 -10.691 2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 69 3.746 -10.542 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 69 3.819 -9.017 1.758 1.00 0.00 H new ATOM 0 HG CYS A 69 6.411 -10.259 2.965 1.00 0.00 H new ATOM 994 N ARG A 70 3.337 -13.037 2.301 1.00 0.00 N ATOM 995 CA ARG A 70 3.627 -14.473 2.315 1.00 0.00 C ATOM 996 C ARG A 70 5.127 -14.789 2.267 1.00 0.00 C ATOM 997 O ARG A 70 5.543 -15.864 2.699 1.00 0.00 O ATOM 998 CB ARG A 70 2.936 -15.161 1.140 1.00 0.00 C ATOM 999 CG ARG A 70 1.422 -15.248 1.278 1.00 0.00 C ATOM 1000 CD ARG A 70 0.797 -16.032 0.131 1.00 0.00 C ATOM 1001 NE ARG A 70 1.374 -15.668 -1.164 1.00 0.00 N ATOM 1002 CZ ARG A 70 2.412 -16.296 -1.729 1.00 0.00 C ATOM 1003 NH1 ARG A 70 2.990 -17.332 -1.124 1.00 0.00 N ATOM 1004 NH2 ARG A 70 2.877 -15.883 -2.903 1.00 0.00 N ATOM 0 H ARG A 70 2.652 -12.757 1.599 1.00 0.00 H new ATOM 0 HA ARG A 70 3.244 -14.851 3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 70 3.177 -14.622 0.224 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.340 -16.168 1.033 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.169 -15.725 2.225 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.000 -14.243 1.305 1.00 0.00 H new ATOM 0 HD2 ARG A 70 0.938 -17.099 0.303 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -0.278 -15.851 0.112 1.00 0.00 H new ATOM 0 HE ARG A 70 0.958 -14.885 -1.668 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.642 -17.654 -0.221 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.781 -17.803 -1.564 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.443 -15.088 -3.372 1.00 0.00 H new ATOM 0 HH22 ARG A 70 3.668 -16.361 -3.335 1.00 0.00 H new ATOM 1018 N HIS A 71 5.939 -13.871 1.741 1.00 0.00 N ATOM 1019 CA HIS A 71 7.373 -14.103 1.641 1.00 0.00 C ATOM 1020 C HIS A 71 8.046 -13.982 2.999 1.00 0.00 C ATOM 1021 O HIS A 71 8.879 -14.814 3.365 1.00 0.00 O ATOM 1022 CB HIS A 71 8.005 -13.115 0.656 1.00 0.00 C ATOM 1023 CG HIS A 71 8.960 -13.755 -0.304 1.00 0.00 C ATOM 1024 ND1 HIS A 71 8.787 -13.730 -1.672 1.00 0.00 N ATOM 1025 CD2 HIS A 71 10.109 -14.439 -0.084 1.00 0.00 C ATOM 1026 CE1 HIS A 71 9.787 -14.371 -2.252 1.00 0.00 C ATOM 1027 NE2 HIS A 71 10.603 -14.810 -1.311 1.00 0.00 N ATOM 0 H HIS A 71 5.628 -12.969 1.382 1.00 0.00 H new ATOM 0 HA HIS A 71 7.522 -15.119 1.275 1.00 0.00 H new ATOM 0 HB2 HIS A 71 7.214 -12.620 0.093 1.00 0.00 H new ATOM 0 HB3 HIS A 71 8.530 -12.341 1.216 1.00 0.00 H new ATOM 0 HD2 HIS A 71 10.553 -14.653 0.877 1.00 0.00 H new ATOM 0 HE1 HIS A 71 9.915 -14.512 -3.315 1.00 0.00 H new ATOM 0 HE2 HIS A 71 11.461 -15.339 -1.470 1.00 0.00 H new ATOM 1036 N CYS A 72 7.689 -12.939 3.738 1.00 0.00 N ATOM 1037 CA CYS A 72 8.272 -12.709 5.048 1.00 0.00 C ATOM 1038 C CYS A 72 7.592 -13.537 6.128 1.00 0.00 C ATOM 1039 O CYS A 72 8.266 -14.171 6.941 1.00 0.00 O ATOM 1040 CB CYS A 72 8.222 -11.235 5.386 1.00 0.00 C ATOM 1041 SG CYS A 72 6.564 -10.500 5.329 1.00 0.00 S ATOM 0 H CYS A 72 7.001 -12.243 3.451 1.00 0.00 H new ATOM 0 HA CYS A 72 9.313 -13.030 5.011 1.00 0.00 H new ATOM 0 HB2 CYS A 72 8.634 -11.091 6.385 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.868 -10.695 4.694 1.00 0.00 H new ATOM 0 HG CYS A 72 5.732 -11.346 4.798 1.00 0.00 H new