USER MOD reduce.3.24.130724 H: found=0, std=0, add=423, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 417 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 22:sc= 0.803 USER MOD Set 1.2: A 35 SER OG : rot -38:sc= 0.0306 USER MOD Set 1.3: A 39 HIS : no HE2:sc= -0.844 X(o=-0.11,f=-0.089) USER MOD Set 1.4: A 61 CYS SG : rot 111:sc= -1.01 USER MOD Set 1.5: A 63 SER OG : rot -93:sc= 0.27 USER MOD Set 1.6: A 67 CYS SG : rot 102:sc= 0.639 USER MOD Set 2.1: A 18 CYS SG : rot 14:sc= 1.44 USER MOD Set 2.2: A 21 CYS SG : rot 44:sc= 0.186 USER MOD Set 2.3: A 42 CYS SG : rot -8:sc= -1.41! USER MOD Set 2.4: A 45 CYS SG : rot 167:sc= -1.11 USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -160:sc= 0.1 USER MOD Single : A 22 HIS : no HD1:sc= -0.16 X(o=-0.16,f=-0.44) USER MOD Single : A 32 GLN : amide:sc= -1.62! X(o=-1.6!,f=-1.7) USER MOD Single : A 38 SER OG : rot 180:sc= -0.104 USER MOD Single : A 40 LYS NZ :NH3+ -135:sc= 1.15 (180deg=-0.83) USER MOD Single : A 46 SER OG : rot -60:sc= -0.542 USER MOD Single : A 49 SER OG : rot 90:sc= -0.941 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -7.41! C(o=-7.4!,f=-15!) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -131:sc= -0.418 (180deg=-2.3!) USER MOD Single : A 79 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 GLN : amide:sc= -0.719 X(o=-0.72,f=-0.47) USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 183 N CYS A 17 -6.963 7.550 3.997 1.00 0.00 N ATOM 184 CA CYS A 17 -7.514 6.859 2.837 1.00 0.00 C ATOM 185 C CYS A 17 -6.402 6.276 1.972 1.00 0.00 C ATOM 186 O CYS A 17 -5.218 6.483 2.240 1.00 0.00 O ATOM 187 CB CYS A 17 -8.374 7.815 2.008 1.00 0.00 C ATOM 188 SG CYS A 17 -9.764 8.532 2.915 1.00 0.00 S ATOM 0 HA CYS A 17 -8.137 6.040 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.744 8.622 1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.758 7.281 1.139 1.00 0.00 H new ATOM 0 HG CYS A 17 -10.430 9.327 2.131 1.00 0.00 H new ATOM 194 N CYS A 18 -6.789 5.544 0.932 1.00 0.00 N ATOM 195 CA CYS A 18 -5.826 4.929 0.028 1.00 0.00 C ATOM 196 C CYS A 18 -5.261 5.957 -0.948 1.00 0.00 C ATOM 197 O CYS A 18 -5.878 6.992 -1.203 1.00 0.00 O ATOM 198 CB CYS A 18 -6.480 3.782 -0.745 1.00 0.00 C ATOM 199 SG CYS A 18 -5.313 2.783 -1.723 1.00 0.00 S ATOM 0 H CYS A 18 -7.764 5.363 0.695 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.006 4.534 0.627 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.996 3.131 -0.040 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.237 4.193 -1.412 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.096 3.052 -1.354 1.00 0.00 H new ATOM 204 N THR A 19 -4.084 5.666 -1.492 1.00 0.00 N ATOM 205 CA THR A 19 -3.435 6.564 -2.438 1.00 0.00 C ATOM 206 C THR A 19 -3.888 6.279 -3.866 1.00 0.00 C ATOM 207 O THR A 19 -3.957 7.184 -4.697 1.00 0.00 O ATOM 208 CB THR A 19 -1.901 6.446 -2.364 1.00 0.00 C ATOM 209 OG1 THR A 19 -1.413 7.121 -1.200 1.00 0.00 O ATOM 210 CG2 THR A 19 -1.253 7.035 -3.608 1.00 0.00 C ATOM 0 H THR A 19 -3.560 4.814 -1.293 1.00 0.00 H new ATOM 0 HA THR A 19 -3.727 7.577 -2.163 1.00 0.00 H new ATOM 0 HB THR A 19 -1.642 5.389 -2.305 1.00 0.00 H new ATOM 0 HG1 THR A 19 -0.460 7.321 -1.313 1.00 0.00 H new ATOM 0 HG21 THR A 19 -0.170 6.940 -3.533 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.604 6.499 -4.490 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.520 8.088 -3.693 1.00 0.00 H new ATOM 218 N ILE A 20 -4.195 5.016 -4.142 1.00 0.00 N ATOM 219 CA ILE A 20 -4.643 4.613 -5.470 1.00 0.00 C ATOM 220 C ILE A 20 -6.154 4.763 -5.609 1.00 0.00 C ATOM 221 O ILE A 20 -6.648 5.266 -6.619 1.00 0.00 O ATOM 222 CB ILE A 20 -4.253 3.155 -5.776 1.00 0.00 C ATOM 223 CG1 ILE A 20 -2.731 3.015 -5.846 1.00 0.00 C ATOM 224 CG2 ILE A 20 -4.893 2.699 -7.079 1.00 0.00 C ATOM 225 CD1 ILE A 20 -2.252 1.582 -5.768 1.00 0.00 C ATOM 0 H ILE A 20 -4.142 4.255 -3.465 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.148 5.271 -6.184 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.620 2.519 -4.971 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.376 3.458 -6.776 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.284 3.584 -5.031 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.608 1.667 -7.282 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.978 2.767 -6.995 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.552 3.337 -7.895 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.164 1.559 -5.824 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.577 1.141 -4.826 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.670 1.013 -6.598 1.00 0.00 H new ATOM 237 N CYS A 21 -6.884 4.326 -4.589 1.00 0.00 N ATOM 238 CA CYS A 21 -8.339 4.412 -4.595 1.00 0.00 C ATOM 239 C CYS A 21 -8.802 5.814 -4.209 1.00 0.00 C ATOM 240 O CYS A 21 -9.683 6.388 -4.851 1.00 0.00 O ATOM 241 CB CYS A 21 -8.937 3.383 -3.634 1.00 0.00 C ATOM 242 SG CYS A 21 -8.270 1.700 -3.838 1.00 0.00 S ATOM 0 H CYS A 21 -6.491 3.908 -3.746 1.00 0.00 H new ATOM 0 HA CYS A 21 -8.686 4.198 -5.606 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -8.759 3.711 -2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.017 3.354 -3.776 1.00 0.00 H new ATOM 0 HG CYS A 21 -6.979 1.759 -3.975 1.00 0.00 H new ATOM 247 N HIS A 22 -8.203 6.360 -3.156 1.00 0.00 N ATOM 248 CA HIS A 22 -8.553 7.695 -2.684 1.00 0.00 C ATOM 249 C HIS A 22 -10.003 7.742 -2.213 1.00 0.00 C ATOM 250 O HIS A 22 -10.710 8.722 -2.448 1.00 0.00 O ATOM 251 CB HIS A 22 -8.331 8.725 -3.792 1.00 0.00 C ATOM 252 CG HIS A 22 -6.943 9.287 -3.818 1.00 0.00 C ATOM 253 ND1 HIS A 22 -6.265 9.671 -2.680 1.00 0.00 N ATOM 254 CD2 HIS A 22 -6.104 9.528 -4.853 1.00 0.00 C ATOM 255 CE1 HIS A 22 -5.070 10.125 -3.015 1.00 0.00 C ATOM 256 NE2 HIS A 22 -4.947 10.048 -4.328 1.00 0.00 N ATOM 0 H HIS A 22 -7.473 5.899 -2.613 1.00 0.00 H new ATOM 0 HA HIS A 22 -7.907 7.936 -1.840 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -8.545 8.262 -4.755 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.042 9.541 -3.666 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.307 9.345 -5.898 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -4.321 10.496 -2.331 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -4.126 10.329 -4.864 1.00 0.00 H new ATOM 380 N PHE A 30 -4.460 -2.389 5.454 1.00 0.00 N ATOM 381 CA PHE A 30 -3.931 -1.853 4.205 1.00 0.00 C ATOM 382 C PHE A 30 -2.408 -1.776 4.248 1.00 0.00 C ATOM 383 O PHE A 30 -1.816 -1.546 5.302 1.00 0.00 O ATOM 384 CB PHE A 30 -4.516 -0.465 3.933 1.00 0.00 C ATOM 385 CG PHE A 30 -3.973 0.602 4.840 1.00 0.00 C ATOM 386 CD1 PHE A 30 -2.772 1.229 4.553 1.00 0.00 C ATOM 387 CD2 PHE A 30 -4.665 0.978 5.981 1.00 0.00 C ATOM 388 CE1 PHE A 30 -2.270 2.212 5.385 1.00 0.00 C ATOM 389 CE2 PHE A 30 -4.168 1.960 6.817 1.00 0.00 C ATOM 390 CZ PHE A 30 -2.969 2.577 6.519 1.00 0.00 C ATOM 0 HA PHE A 30 -4.220 -2.526 3.398 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -4.312 -0.190 2.898 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.600 -0.508 4.044 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.221 0.946 3.668 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.603 0.498 6.219 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.333 2.694 5.149 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -4.717 2.245 7.703 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.578 3.344 7.172 1.00 0.00 H new ATOM 400 N VAL A 31 -1.779 -1.970 3.093 1.00 0.00 N ATOM 401 CA VAL A 31 -0.325 -1.923 2.996 1.00 0.00 C ATOM 402 C VAL A 31 0.179 -0.484 3.002 1.00 0.00 C ATOM 403 O VAL A 31 -0.085 0.280 2.074 1.00 0.00 O ATOM 404 CB VAL A 31 0.176 -2.626 1.721 1.00 0.00 C ATOM 405 CG1 VAL A 31 1.695 -2.584 1.650 1.00 0.00 C ATOM 406 CG2 VAL A 31 -0.330 -4.060 1.670 1.00 0.00 C ATOM 0 H VAL A 31 -2.254 -2.161 2.211 1.00 0.00 H new ATOM 0 HA VAL A 31 0.068 -2.446 3.868 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.219 -2.095 0.855 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.031 -3.086 0.742 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.030 -1.547 1.637 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.114 -3.089 2.520 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.033 -4.542 0.762 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.033 -4.605 2.541 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.420 -4.061 1.670 1.00 0.00 H new ATOM 416 N GLN A 32 0.907 -0.122 4.054 1.00 0.00 N ATOM 417 CA GLN A 32 1.448 1.226 4.180 1.00 0.00 C ATOM 418 C GLN A 32 2.965 1.220 4.021 1.00 0.00 C ATOM 419 O GLN A 32 3.664 0.429 4.654 1.00 0.00 O ATOM 420 CB GLN A 32 1.068 1.826 5.535 1.00 0.00 C ATOM 421 CG GLN A 32 0.944 3.341 5.516 1.00 0.00 C ATOM 422 CD GLN A 32 2.272 4.038 5.734 1.00 0.00 C ATOM 423 OE1 GLN A 32 3.011 3.714 6.663 1.00 0.00 O ATOM 424 NE2 GLN A 32 2.582 5.003 4.876 1.00 0.00 N ATOM 0 H GLN A 32 1.135 -0.743 4.830 1.00 0.00 H new ATOM 0 HA GLN A 32 1.020 1.838 3.386 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.121 1.396 5.861 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.818 1.540 6.273 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.526 3.655 4.560 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.242 3.654 6.289 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.939 5.239 4.120 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.463 5.508 4.973 1.00 0.00 H new ATOM 433 N CYS A 33 3.469 2.108 3.170 1.00 0.00 N ATOM 434 CA CYS A 33 4.902 2.205 2.925 1.00 0.00 C ATOM 435 C CYS A 33 5.663 2.424 4.230 1.00 0.00 C ATOM 436 O CYS A 33 5.385 3.350 4.992 1.00 0.00 O ATOM 437 CB CYS A 33 5.199 3.348 1.952 1.00 0.00 C ATOM 438 SG CYS A 33 6.659 3.069 0.900 1.00 0.00 S ATOM 0 H CYS A 33 2.905 2.771 2.638 1.00 0.00 H new ATOM 0 HA CYS A 33 5.234 1.265 2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.329 3.503 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.345 4.266 2.521 1.00 0.00 H new ATOM 0 HG CYS A 33 6.912 1.795 0.838 1.00 0.00 H new ATOM 443 N PRO A 34 6.647 1.551 4.495 1.00 0.00 N ATOM 444 CA PRO A 34 7.468 1.628 5.707 1.00 0.00 C ATOM 445 C PRO A 34 8.405 2.831 5.697 1.00 0.00 C ATOM 446 O PRO A 34 9.151 3.057 6.649 1.00 0.00 O ATOM 447 CB PRO A 34 8.270 0.325 5.674 1.00 0.00 C ATOM 448 CG PRO A 34 8.328 -0.049 4.234 1.00 0.00 C ATOM 449 CD PRO A 34 7.033 0.423 3.632 1.00 0.00 C ATOM 0 HA PRO A 34 6.861 1.749 6.604 1.00 0.00 H new ATOM 0 HB2 PRO A 34 9.269 0.465 6.087 1.00 0.00 H new ATOM 0 HB3 PRO A 34 7.786 -0.452 6.266 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.181 0.420 3.743 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.444 -1.126 4.115 1.00 0.00 H new ATOM 0 HD2 PRO A 34 7.162 0.736 2.596 1.00 0.00 H new ATOM 0 HD3 PRO A 34 6.278 -0.363 3.636 1.00 0.00 H new ATOM 457 N SER A 35 8.361 3.601 4.614 1.00 0.00 N ATOM 458 CA SER A 35 9.209 4.779 4.478 1.00 0.00 C ATOM 459 C SER A 35 8.378 6.008 4.121 1.00 0.00 C ATOM 460 O SER A 35 8.649 7.113 4.592 1.00 0.00 O ATOM 461 CB SER A 35 10.278 4.545 3.409 1.00 0.00 C ATOM 462 OG SER A 35 9.703 4.494 2.115 1.00 0.00 O ATOM 0 H SER A 35 7.747 3.430 3.818 1.00 0.00 H new ATOM 0 HA SER A 35 9.697 4.957 5.436 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.019 5.344 3.450 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.803 3.612 3.614 1.00 0.00 H new ATOM 0 HG SER A 35 8.842 4.029 2.158 1.00 0.00 H new ATOM 468 N VAL A 36 7.364 5.807 3.286 1.00 0.00 N ATOM 469 CA VAL A 36 6.492 6.897 2.866 1.00 0.00 C ATOM 470 C VAL A 36 5.167 6.863 3.620 1.00 0.00 C ATOM 471 O VAL A 36 4.388 5.916 3.515 1.00 0.00 O ATOM 472 CB VAL A 36 6.209 6.838 1.353 1.00 0.00 C ATOM 473 CG1 VAL A 36 5.288 7.975 0.937 1.00 0.00 C ATOM 474 CG2 VAL A 36 7.511 6.881 0.566 1.00 0.00 C ATOM 0 H VAL A 36 7.126 4.899 2.887 1.00 0.00 H new ATOM 0 HA VAL A 36 7.014 7.826 3.095 1.00 0.00 H new ATOM 0 HB VAL A 36 5.707 5.896 1.131 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.099 7.917 -0.135 1.00 0.00 H new ATOM 0 HG12 VAL A 36 4.344 7.895 1.476 1.00 0.00 H new ATOM 0 HG13 VAL A 36 5.760 8.929 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.293 6.838 -0.501 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.042 7.806 0.791 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.132 6.029 0.844 1.00 0.00 H new ATOM 484 N PRO A 37 4.904 7.922 4.401 1.00 0.00 N ATOM 485 CA PRO A 37 3.673 8.038 5.188 1.00 0.00 C ATOM 486 C PRO A 37 2.443 8.254 4.313 1.00 0.00 C ATOM 487 O PRO A 37 1.350 7.792 4.638 1.00 0.00 O ATOM 488 CB PRO A 37 3.928 9.266 6.066 1.00 0.00 C ATOM 489 CG PRO A 37 4.921 10.075 5.305 1.00 0.00 C ATOM 490 CD PRO A 37 5.788 9.087 4.575 1.00 0.00 C ATOM 0 HA PRO A 37 3.463 7.130 5.753 1.00 0.00 H new ATOM 0 HB2 PRO A 37 3.009 9.827 6.239 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.316 8.980 7.044 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.423 10.748 4.607 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.516 10.695 5.976 1.00 0.00 H new ATOM 0 HD2 PRO A 37 6.127 9.481 3.617 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.679 8.833 5.149 1.00 0.00 H new ATOM 498 N SER A 38 2.630 8.959 3.202 1.00 0.00 N ATOM 499 CA SER A 38 1.534 9.239 2.281 1.00 0.00 C ATOM 500 C SER A 38 1.109 7.974 1.542 1.00 0.00 C ATOM 501 O SER A 38 -0.082 7.699 1.391 1.00 0.00 O ATOM 502 CB SER A 38 1.947 10.316 1.276 1.00 0.00 C ATOM 503 OG SER A 38 2.890 9.811 0.346 1.00 0.00 O ATOM 0 H SER A 38 3.530 9.347 2.918 1.00 0.00 H new ATOM 0 HA SER A 38 0.686 9.601 2.863 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.067 10.679 0.745 1.00 0.00 H new ATOM 0 HB3 SER A 38 2.374 11.168 1.806 1.00 0.00 H new ATOM 0 HG SER A 38 3.137 10.518 -0.286 1.00 0.00 H new ATOM 509 N HIS A 39 2.092 7.206 1.081 1.00 0.00 N ATOM 510 CA HIS A 39 1.822 5.969 0.358 1.00 0.00 C ATOM 511 C HIS A 39 0.897 5.060 1.162 1.00 0.00 C ATOM 512 O HIS A 39 1.274 4.551 2.218 1.00 0.00 O ATOM 513 CB HIS A 39 3.129 5.240 0.046 1.00 0.00 C ATOM 514 CG HIS A 39 3.814 5.740 -1.188 1.00 0.00 C ATOM 515 ND1 HIS A 39 5.088 5.355 -1.551 1.00 0.00 N ATOM 516 CD2 HIS A 39 3.395 6.598 -2.148 1.00 0.00 C ATOM 517 CE1 HIS A 39 5.423 5.956 -2.678 1.00 0.00 C ATOM 518 NE2 HIS A 39 4.413 6.716 -3.062 1.00 0.00 N ATOM 0 H HIS A 39 3.083 7.419 1.196 1.00 0.00 H new ATOM 0 HA HIS A 39 1.326 6.225 -0.578 1.00 0.00 H new ATOM 0 HB2 HIS A 39 3.805 5.345 0.895 1.00 0.00 H new ATOM 0 HB3 HIS A 39 2.923 4.176 -0.069 1.00 0.00 H new ATOM 0 HD1 HIS A 39 5.679 4.707 -1.030 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.438 7.097 -2.188 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.363 5.845 -3.198 1.00 0.00 H new ATOM 526 N LYS A 40 -0.315 4.862 0.657 1.00 0.00 N ATOM 527 CA LYS A 40 -1.294 4.014 1.327 1.00 0.00 C ATOM 528 C LYS A 40 -1.980 3.083 0.332 1.00 0.00 C ATOM 529 O LYS A 40 -2.943 3.467 -0.331 1.00 0.00 O ATOM 530 CB LYS A 40 -2.340 4.874 2.041 1.00 0.00 C ATOM 531 CG LYS A 40 -1.892 5.369 3.405 1.00 0.00 C ATOM 532 CD LYS A 40 -2.736 6.541 3.877 1.00 0.00 C ATOM 533 CE LYS A 40 -1.968 7.425 4.848 1.00 0.00 C ATOM 534 NZ LYS A 40 -1.225 8.507 4.144 1.00 0.00 N ATOM 0 H LYS A 40 -0.644 5.277 -0.215 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.768 3.406 2.063 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.582 5.732 1.414 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.256 4.295 2.157 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.959 4.556 4.128 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.845 5.669 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -3.053 7.132 3.018 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -3.640 6.169 4.359 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.662 7.867 5.563 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.267 6.815 5.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -0.262 8.575 4.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.176 8.290 3.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -1.718 9.412 4.281 1.00 0.00 H new ATOM 548 N PHE A 41 -1.477 1.856 0.234 1.00 0.00 N ATOM 549 CA PHE A 41 -2.042 0.870 -0.680 1.00 0.00 C ATOM 550 C PHE A 41 -2.701 -0.270 0.090 1.00 0.00 C ATOM 551 O PHE A 41 -2.066 -0.923 0.920 1.00 0.00 O ATOM 552 CB PHE A 41 -0.953 0.316 -1.602 1.00 0.00 C ATOM 553 CG PHE A 41 0.140 1.302 -1.899 1.00 0.00 C ATOM 554 CD1 PHE A 41 0.016 2.198 -2.950 1.00 0.00 C ATOM 555 CD2 PHE A 41 1.290 1.335 -1.128 1.00 0.00 C ATOM 556 CE1 PHE A 41 1.021 3.106 -3.226 1.00 0.00 C ATOM 557 CE2 PHE A 41 2.298 2.241 -1.399 1.00 0.00 C ATOM 558 CZ PHE A 41 2.163 3.128 -2.449 1.00 0.00 C ATOM 0 H PHE A 41 -0.680 1.521 0.776 1.00 0.00 H new ATOM 0 HA PHE A 41 -2.803 1.364 -1.284 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.516 -0.571 -1.143 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -1.409 -0.002 -2.540 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -0.875 2.186 -3.560 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.400 0.644 -0.305 1.00 0.00 H new ATOM 0 HE1 PHE A 41 0.914 3.798 -4.048 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.190 2.255 -0.790 1.00 0.00 H new ATOM 0 HZ PHE A 41 2.949 3.838 -2.662 1.00 0.00 H new ATOM 568 N CYS A 42 -3.978 -0.505 -0.190 1.00 0.00 N ATOM 569 CA CYS A 42 -4.726 -1.565 0.475 1.00 0.00 C ATOM 570 C CYS A 42 -4.427 -2.921 -0.158 1.00 0.00 C ATOM 571 O CYS A 42 -3.563 -3.036 -1.028 1.00 0.00 O ATOM 572 CB CYS A 42 -6.227 -1.278 0.409 1.00 0.00 C ATOM 573 SG CYS A 42 -6.809 -0.736 -1.230 1.00 0.00 S ATOM 0 H CYS A 42 -4.517 0.025 -0.874 1.00 0.00 H new ATOM 0 HA CYS A 42 -4.415 -1.595 1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -6.771 -2.178 0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -6.472 -0.509 1.142 1.00 0.00 H new ATOM 0 HG CYS A 42 -5.788 -0.535 -2.008 1.00 0.00 H new ATOM 578 N PHE A 43 -5.149 -3.946 0.283 1.00 0.00 N ATOM 579 CA PHE A 43 -4.962 -5.294 -0.239 1.00 0.00 C ATOM 580 C PHE A 43 -5.167 -5.325 -1.751 1.00 0.00 C ATOM 581 O PHE A 43 -4.311 -5.778 -2.510 1.00 0.00 O ATOM 582 CB PHE A 43 -5.931 -6.265 0.438 1.00 0.00 C ATOM 583 CG PHE A 43 -5.379 -6.888 1.689 1.00 0.00 C ATOM 584 CD1 PHE A 43 -4.552 -6.164 2.532 1.00 0.00 C ATOM 585 CD2 PHE A 43 -5.688 -8.197 2.021 1.00 0.00 C ATOM 586 CE1 PHE A 43 -4.042 -6.736 3.682 1.00 0.00 C ATOM 587 CE2 PHE A 43 -5.182 -8.774 3.171 1.00 0.00 C ATOM 588 CZ PHE A 43 -4.358 -8.041 4.003 1.00 0.00 C ATOM 0 H PHE A 43 -5.869 -3.868 1.001 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.939 -5.602 -0.022 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -6.852 -5.736 0.681 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -6.193 -7.054 -0.266 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -4.303 -5.142 2.288 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.332 -8.774 1.374 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -3.396 -6.162 4.330 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.430 -9.796 3.418 1.00 0.00 H new ATOM 0 HZ PHE A 43 -3.962 -8.488 4.903 1.00 0.00 H new ATOM 598 N PRO A 44 -6.331 -4.832 -2.200 1.00 0.00 N ATOM 599 CA PRO A 44 -6.678 -4.791 -3.624 1.00 0.00 C ATOM 600 C PRO A 44 -5.839 -3.779 -4.395 1.00 0.00 C ATOM 601 O PRO A 44 -6.214 -3.350 -5.487 1.00 0.00 O ATOM 602 CB PRO A 44 -8.150 -4.373 -3.619 1.00 0.00 C ATOM 603 CG PRO A 44 -8.328 -3.629 -2.341 1.00 0.00 C ATOM 604 CD PRO A 44 -7.399 -4.276 -1.351 1.00 0.00 C ATOM 0 HA PRO A 44 -6.494 -5.746 -4.116 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -8.386 -3.746 -4.478 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -8.808 -5.241 -3.667 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -8.089 -2.573 -2.468 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.362 -3.683 -1.999 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.008 -3.553 -0.635 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.902 -5.054 -0.777 1.00 0.00 H new ATOM 612 N CYS A 45 -4.701 -3.400 -3.822 1.00 0.00 N ATOM 613 CA CYS A 45 -3.808 -2.438 -4.456 1.00 0.00 C ATOM 614 C CYS A 45 -2.388 -2.989 -4.544 1.00 0.00 C ATOM 615 O CYS A 45 -1.704 -2.814 -5.552 1.00 0.00 O ATOM 616 CB CYS A 45 -3.808 -1.121 -3.678 1.00 0.00 C ATOM 617 SG CYS A 45 -5.031 0.093 -4.270 1.00 0.00 S ATOM 0 H CYS A 45 -4.376 -3.745 -2.919 1.00 0.00 H new ATOM 0 HA CYS A 45 -4.171 -2.255 -5.467 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -4.002 -1.333 -2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.814 -0.677 -3.736 1.00 0.00 H new ATOM 0 HG CYS A 45 -5.153 1.048 -3.396 1.00 0.00 H new ATOM 622 N SER A 46 -1.951 -3.657 -3.481 1.00 0.00 N ATOM 623 CA SER A 46 -0.612 -4.232 -3.436 1.00 0.00 C ATOM 624 C SER A 46 -0.510 -5.444 -4.357 1.00 0.00 C ATOM 625 O SER A 46 0.457 -5.589 -5.105 1.00 0.00 O ATOM 626 CB SER A 46 -0.254 -4.633 -2.004 1.00 0.00 C ATOM 627 OG SER A 46 0.374 -3.565 -1.316 1.00 0.00 O ATOM 0 H SER A 46 -2.505 -3.813 -2.639 1.00 0.00 H new ATOM 0 HA SER A 46 0.093 -3.476 -3.781 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.156 -4.932 -1.471 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.408 -5.498 -2.020 1.00 0.00 H new ATOM 0 HG SER A 46 1.197 -3.313 -1.784 1.00 0.00 H new ATOM 633 N ARG A 47 -1.514 -6.312 -4.295 1.00 0.00 N ATOM 634 CA ARG A 47 -1.537 -7.513 -5.122 1.00 0.00 C ATOM 635 C ARG A 47 -1.205 -7.180 -6.573 1.00 0.00 C ATOM 636 O ARG A 47 -0.204 -7.651 -7.114 1.00 0.00 O ATOM 637 CB ARG A 47 -2.909 -8.185 -5.043 1.00 0.00 C ATOM 638 CG ARG A 47 -3.351 -8.503 -3.624 1.00 0.00 C ATOM 639 CD ARG A 47 -4.865 -8.603 -3.521 1.00 0.00 C ATOM 640 NE ARG A 47 -5.384 -9.778 -4.216 1.00 0.00 N ATOM 641 CZ ARG A 47 -6.626 -9.869 -4.678 1.00 0.00 C ATOM 642 NH1 ARG A 47 -7.471 -8.859 -4.522 1.00 0.00 N ATOM 643 NH2 ARG A 47 -7.025 -10.971 -5.300 1.00 0.00 N ATOM 0 H ARG A 47 -2.322 -6.207 -3.681 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.781 -8.200 -4.743 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.650 -7.535 -5.508 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -2.886 -9.108 -5.623 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -2.901 -9.442 -3.303 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.990 -7.729 -2.947 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.155 -8.645 -2.471 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.317 -7.704 -3.941 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.759 -10.572 -4.354 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.168 -8.009 -4.046 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.424 -8.932 -4.878 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -6.378 -11.750 -5.424 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -7.979 -11.040 -5.654 1.00 0.00 H new ATOM 657 N GLU A 48 -2.051 -6.367 -7.198 1.00 0.00 N ATOM 658 CA GLU A 48 -1.847 -5.974 -8.587 1.00 0.00 C ATOM 659 C GLU A 48 -0.374 -5.682 -8.859 1.00 0.00 C ATOM 660 O GLU A 48 0.120 -5.901 -9.965 1.00 0.00 O ATOM 661 CB GLU A 48 -2.692 -4.743 -8.921 1.00 0.00 C ATOM 662 CG GLU A 48 -4.187 -4.979 -8.796 1.00 0.00 C ATOM 663 CD GLU A 48 -4.690 -6.047 -9.747 1.00 0.00 C ATOM 664 OE1 GLU A 48 -4.620 -5.831 -10.975 1.00 0.00 O ATOM 665 OE2 GLU A 48 -5.155 -7.101 -9.263 1.00 0.00 O ATOM 0 H GLU A 48 -2.884 -5.968 -6.764 1.00 0.00 H new ATOM 0 HA GLU A 48 -2.159 -6.803 -9.222 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.405 -3.926 -8.259 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -2.467 -4.424 -9.939 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.421 -5.270 -7.772 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.716 -4.046 -8.991 1.00 0.00 H new ATOM 672 N SER A 49 0.323 -5.186 -7.841 1.00 0.00 N ATOM 673 CA SER A 49 1.738 -4.860 -7.970 1.00 0.00 C ATOM 674 C SER A 49 2.602 -6.102 -7.771 1.00 0.00 C ATOM 675 O SER A 49 3.661 -6.240 -8.385 1.00 0.00 O ATOM 676 CB SER A 49 2.130 -3.784 -6.956 1.00 0.00 C ATOM 677 OG SER A 49 1.591 -2.524 -7.316 1.00 0.00 O ATOM 0 H SER A 49 -0.070 -5.001 -6.918 1.00 0.00 H new ATOM 0 HA SER A 49 1.907 -4.479 -8.977 1.00 0.00 H new ATOM 0 HB2 SER A 49 1.773 -4.066 -5.965 1.00 0.00 H new ATOM 0 HB3 SER A 49 3.216 -3.715 -6.896 1.00 0.00 H new ATOM 0 HG SER A 49 0.705 -2.419 -6.910 1.00 0.00 H new ATOM 683 N ILE A 50 2.143 -7.002 -6.908 1.00 0.00 N ATOM 684 CA ILE A 50 2.873 -8.232 -6.628 1.00 0.00 C ATOM 685 C ILE A 50 2.979 -9.104 -7.874 1.00 0.00 C ATOM 686 O ILE A 50 3.999 -9.754 -8.106 1.00 0.00 O ATOM 687 CB ILE A 50 2.200 -9.042 -5.504 1.00 0.00 C ATOM 688 CG1 ILE A 50 2.139 -8.218 -4.217 1.00 0.00 C ATOM 689 CG2 ILE A 50 2.948 -10.346 -5.270 1.00 0.00 C ATOM 690 CD1 ILE A 50 1.325 -8.868 -3.121 1.00 0.00 C ATOM 0 H ILE A 50 1.269 -6.903 -6.391 1.00 0.00 H new ATOM 0 HA ILE A 50 3.873 -7.940 -6.306 1.00 0.00 H new ATOM 0 HB ILE A 50 1.181 -9.280 -5.809 1.00 0.00 H new ATOM 0 HG12 ILE A 50 3.153 -8.050 -3.854 1.00 0.00 H new ATOM 0 HG13 ILE A 50 1.715 -7.239 -4.442 1.00 0.00 H new ATOM 0 HG21 ILE A 50 2.460 -10.907 -4.473 1.00 0.00 H new ATOM 0 HG22 ILE A 50 2.943 -10.938 -6.186 1.00 0.00 H new ATOM 0 HG23 ILE A 50 3.977 -10.129 -4.984 1.00 0.00 H new ATOM 0 HD11 ILE A 50 1.326 -8.228 -2.239 1.00 0.00 H new ATOM 0 HD12 ILE A 50 0.301 -9.011 -3.465 1.00 0.00 H new ATOM 0 HD13 ILE A 50 1.761 -9.834 -2.868 1.00 0.00 H new ATOM 702 N LYS A 51 1.920 -9.112 -8.676 1.00 0.00 N ATOM 703 CA LYS A 51 1.894 -9.901 -9.902 1.00 0.00 C ATOM 704 C LYS A 51 2.609 -9.171 -11.034 1.00 0.00 C ATOM 705 O LYS A 51 3.398 -9.766 -11.768 1.00 0.00 O ATOM 706 CB LYS A 51 0.449 -10.202 -10.308 1.00 0.00 C ATOM 707 CG LYS A 51 -0.379 -10.819 -9.195 1.00 0.00 C ATOM 708 CD LYS A 51 -1.459 -11.736 -9.746 1.00 0.00 C ATOM 709 CE LYS A 51 -2.628 -11.863 -8.781 1.00 0.00 C ATOM 710 NZ LYS A 51 -3.537 -12.981 -9.155 1.00 0.00 N ATOM 0 H LYS A 51 1.068 -8.581 -8.499 1.00 0.00 H new ATOM 0 HA LYS A 51 2.415 -10.839 -9.712 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -0.028 -9.278 -10.635 1.00 0.00 H new ATOM 0 HB3 LYS A 51 0.454 -10.878 -11.163 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.271 -11.382 -8.526 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.839 -10.029 -8.602 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.814 -11.349 -10.701 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.037 -12.722 -9.939 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.250 -12.025 -7.772 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.189 -10.929 -8.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -4.320 -13.034 -8.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.918 -12.814 -10.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.008 -13.876 -9.145 1.00 0.00 H new ATOM 724 N ALA A 52 2.330 -7.879 -11.169 1.00 0.00 N ATOM 725 CA ALA A 52 2.950 -7.068 -12.210 1.00 0.00 C ATOM 726 C ALA A 52 4.469 -7.076 -12.080 1.00 0.00 C ATOM 727 O ALA A 52 5.183 -7.305 -13.056 1.00 0.00 O ATOM 728 CB ALA A 52 2.421 -5.642 -12.153 1.00 0.00 C ATOM 0 H ALA A 52 1.679 -7.371 -10.571 1.00 0.00 H new ATOM 0 HA ALA A 52 2.692 -7.502 -13.176 1.00 0.00 H new ATOM 0 HB1 ALA A 52 2.892 -5.048 -12.936 1.00 0.00 H new ATOM 0 HB2 ALA A 52 1.341 -5.648 -12.303 1.00 0.00 H new ATOM 0 HB3 ALA A 52 2.650 -5.208 -11.180 1.00 0.00 H new ATOM 734 N GLN A 53 4.956 -6.824 -10.869 1.00 0.00 N ATOM 735 CA GLN A 53 6.391 -6.801 -10.613 1.00 0.00 C ATOM 736 C GLN A 53 6.971 -8.211 -10.635 1.00 0.00 C ATOM 737 O GLN A 53 7.829 -8.528 -11.458 1.00 0.00 O ATOM 738 CB GLN A 53 6.680 -6.139 -9.265 1.00 0.00 C ATOM 739 CG GLN A 53 6.577 -4.622 -9.297 1.00 0.00 C ATOM 740 CD GLN A 53 6.537 -4.010 -7.911 1.00 0.00 C ATOM 741 OE1 GLN A 53 7.508 -3.401 -7.461 1.00 0.00 O ATOM 742 NE2 GLN A 53 5.412 -4.170 -7.225 1.00 0.00 N ATOM 0 H GLN A 53 4.378 -6.633 -10.050 1.00 0.00 H new ATOM 0 HA GLN A 53 6.866 -6.220 -11.404 1.00 0.00 H new ATOM 0 HB2 GLN A 53 5.983 -6.527 -8.522 1.00 0.00 H new ATOM 0 HB3 GLN A 53 7.681 -6.420 -8.939 1.00 0.00 H new ATOM 0 HG2 GLN A 53 7.427 -4.216 -9.845 1.00 0.00 H new ATOM 0 HG3 GLN A 53 5.679 -4.334 -9.843 1.00 0.00 H new ATOM 0 HE21 GLN A 53 4.632 -4.682 -7.637 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.328 -3.781 -6.286 1.00 0.00 H new ATOM 751 N GLY A 54 6.496 -9.055 -9.724 1.00 0.00 N ATOM 752 CA GLY A 54 6.978 -10.422 -9.655 1.00 0.00 C ATOM 753 C GLY A 54 6.267 -11.236 -8.593 1.00 0.00 C ATOM 754 O GLY A 54 6.635 -11.193 -7.419 1.00 0.00 O ATOM 0 H GLY A 54 5.786 -8.816 -9.032 1.00 0.00 H new ATOM 0 HA2 GLY A 54 6.844 -10.900 -10.625 1.00 0.00 H new ATOM 0 HA3 GLY A 54 8.048 -10.416 -9.448 1.00 0.00 H new ATOM 758 N ALA A 55 5.244 -11.978 -9.004 1.00 0.00 N ATOM 759 CA ALA A 55 4.479 -12.804 -8.079 1.00 0.00 C ATOM 760 C ALA A 55 5.395 -13.732 -7.287 1.00 0.00 C ATOM 761 O ALA A 55 5.243 -13.886 -6.074 1.00 0.00 O ATOM 762 CB ALA A 55 3.432 -13.610 -8.833 1.00 0.00 C ATOM 0 H ALA A 55 4.926 -12.024 -9.972 1.00 0.00 H new ATOM 0 HA ALA A 55 3.974 -12.144 -7.373 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.868 -14.222 -8.129 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.753 -12.932 -9.349 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.924 -14.254 -9.562 1.00 0.00 H new ATOM 768 N THR A 56 6.345 -14.351 -7.980 1.00 0.00 N ATOM 769 CA THR A 56 7.284 -15.266 -7.343 1.00 0.00 C ATOM 770 C THR A 56 8.589 -14.559 -6.993 1.00 0.00 C ATOM 771 O THR A 56 9.293 -14.959 -6.067 1.00 0.00 O ATOM 772 CB THR A 56 7.594 -16.474 -8.247 1.00 0.00 C ATOM 773 OG1 THR A 56 8.538 -17.337 -7.604 1.00 0.00 O ATOM 774 CG2 THR A 56 8.147 -16.018 -9.588 1.00 0.00 C ATOM 0 H THR A 56 6.485 -14.235 -8.984 1.00 0.00 H new ATOM 0 HA THR A 56 6.809 -15.620 -6.428 1.00 0.00 H new ATOM 0 HB THR A 56 6.666 -17.018 -8.421 1.00 0.00 H new ATOM 0 HG1 THR A 56 8.729 -18.103 -8.184 1.00 0.00 H new ATOM 0 HG21 THR A 56 8.358 -16.888 -10.209 1.00 0.00 H new ATOM 0 HG22 THR A 56 7.414 -15.385 -10.088 1.00 0.00 H new ATOM 0 HG23 THR A 56 9.066 -15.453 -9.430 1.00 0.00 H new ATOM 782 N GLY A 57 8.905 -13.506 -7.741 1.00 0.00 N ATOM 783 CA GLY A 57 10.125 -12.760 -7.493 1.00 0.00 C ATOM 784 C GLY A 57 9.928 -11.645 -6.486 1.00 0.00 C ATOM 785 O GLY A 57 9.064 -11.733 -5.614 1.00 0.00 O ATOM 0 H GLY A 57 8.338 -13.157 -8.514 1.00 0.00 H new ATOM 0 HA2 GLY A 57 10.896 -13.440 -7.131 1.00 0.00 H new ATOM 0 HA3 GLY A 57 10.487 -12.339 -8.431 1.00 0.00 H new ATOM 789 N GLU A 58 10.734 -10.594 -6.604 1.00 0.00 N ATOM 790 CA GLU A 58 10.645 -9.458 -5.694 1.00 0.00 C ATOM 791 C GLU A 58 9.534 -8.504 -6.121 1.00 0.00 C ATOM 792 O GLU A 58 9.166 -8.447 -7.294 1.00 0.00 O ATOM 793 CB GLU A 58 11.980 -8.713 -5.641 1.00 0.00 C ATOM 794 CG GLU A 58 12.433 -8.180 -6.990 1.00 0.00 C ATOM 795 CD GLU A 58 13.910 -7.835 -7.015 1.00 0.00 C ATOM 796 OE1 GLU A 58 14.489 -7.632 -5.928 1.00 0.00 O ATOM 797 OE2 GLU A 58 14.485 -7.767 -8.121 1.00 0.00 O ATOM 0 H GLU A 58 11.455 -10.506 -7.320 1.00 0.00 H new ATOM 0 HA GLU A 58 10.410 -9.839 -4.700 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.895 -7.882 -4.941 1.00 0.00 H new ATOM 0 HB3 GLU A 58 12.745 -9.383 -5.249 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.224 -8.924 -7.759 1.00 0.00 H new ATOM 0 HG3 GLU A 58 11.852 -7.292 -7.239 1.00 0.00 H new ATOM 804 N VAL A 59 9.002 -7.756 -5.159 1.00 0.00 N ATOM 805 CA VAL A 59 7.933 -6.804 -5.434 1.00 0.00 C ATOM 806 C VAL A 59 8.178 -5.480 -4.718 1.00 0.00 C ATOM 807 O VAL A 59 8.016 -5.382 -3.502 1.00 0.00 O ATOM 808 CB VAL A 59 6.561 -7.360 -5.007 1.00 0.00 C ATOM 809 CG1 VAL A 59 5.474 -6.315 -5.209 1.00 0.00 C ATOM 810 CG2 VAL A 59 6.239 -8.632 -5.777 1.00 0.00 C ATOM 0 H VAL A 59 9.294 -7.791 -4.182 1.00 0.00 H new ATOM 0 HA VAL A 59 7.929 -6.636 -6.511 1.00 0.00 H new ATOM 0 HB VAL A 59 6.602 -7.605 -3.946 1.00 0.00 H new ATOM 0 HG11 VAL A 59 4.512 -6.726 -4.902 1.00 0.00 H new ATOM 0 HG12 VAL A 59 5.700 -5.434 -4.609 1.00 0.00 H new ATOM 0 HG13 VAL A 59 5.429 -6.035 -6.262 1.00 0.00 H new ATOM 0 HG21 VAL A 59 5.267 -9.011 -5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 59 6.216 -8.415 -6.845 1.00 0.00 H new ATOM 0 HG23 VAL A 59 7.003 -9.383 -5.576 1.00 0.00 H new ATOM 820 N TYR A 60 8.568 -4.465 -5.481 1.00 0.00 N ATOM 821 CA TYR A 60 8.838 -3.147 -4.919 1.00 0.00 C ATOM 822 C TYR A 60 7.541 -2.374 -4.696 1.00 0.00 C ATOM 823 O TYR A 60 6.460 -2.831 -5.069 1.00 0.00 O ATOM 824 CB TYR A 60 9.764 -2.355 -5.843 1.00 0.00 C ATOM 825 CG TYR A 60 11.185 -2.871 -5.864 1.00 0.00 C ATOM 826 CD1 TYR A 60 11.452 -4.220 -6.062 1.00 0.00 C ATOM 827 CD2 TYR A 60 12.260 -2.010 -5.684 1.00 0.00 C ATOM 828 CE1 TYR A 60 12.749 -4.696 -6.081 1.00 0.00 C ATOM 829 CE2 TYR A 60 13.560 -2.477 -5.702 1.00 0.00 C ATOM 830 CZ TYR A 60 13.799 -3.821 -5.901 1.00 0.00 C ATOM 831 OH TYR A 60 15.093 -4.290 -5.919 1.00 0.00 O ATOM 0 H TYR A 60 8.704 -4.530 -6.490 1.00 0.00 H new ATOM 0 HA TYR A 60 9.329 -3.285 -3.955 1.00 0.00 H new ATOM 0 HB2 TYR A 60 9.362 -2.381 -6.856 1.00 0.00 H new ATOM 0 HB3 TYR A 60 9.770 -1.311 -5.529 1.00 0.00 H new ATOM 0 HD1 TYR A 60 10.632 -4.908 -6.203 1.00 0.00 H new ATOM 0 HD2 TYR A 60 12.076 -0.957 -5.527 1.00 0.00 H new ATOM 0 HE1 TYR A 60 12.939 -5.748 -6.236 1.00 0.00 H new ATOM 0 HE2 TYR A 60 14.384 -1.794 -5.561 1.00 0.00 H new ATOM 0 HH TYR A 60 15.713 -3.544 -5.778 1.00 0.00 H new ATOM 841 N CYS A 61 7.658 -1.200 -4.084 1.00 0.00 N ATOM 842 CA CYS A 61 6.497 -0.362 -3.810 1.00 0.00 C ATOM 843 C CYS A 61 5.480 -0.453 -4.945 1.00 0.00 C ATOM 844 O CYS A 61 5.823 -0.386 -6.126 1.00 0.00 O ATOM 845 CB CYS A 61 6.928 1.093 -3.613 1.00 0.00 C ATOM 846 SG CYS A 61 5.715 2.112 -2.712 1.00 0.00 S ATOM 0 H CYS A 61 8.545 -0.808 -3.769 1.00 0.00 H new ATOM 0 HA CYS A 61 6.027 -0.723 -2.895 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.874 1.110 -3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 61 7.110 1.542 -4.589 1.00 0.00 H new ATOM 0 HG CYS A 61 6.195 2.428 -1.546 1.00 0.00 H new ATOM 851 N PRO A 62 4.199 -0.608 -4.580 1.00 0.00 N ATOM 852 CA PRO A 62 3.106 -0.711 -5.551 1.00 0.00 C ATOM 853 C PRO A 62 2.843 0.608 -6.270 1.00 0.00 C ATOM 854 O PRO A 62 1.918 0.714 -7.074 1.00 0.00 O ATOM 855 CB PRO A 62 1.902 -1.100 -4.690 1.00 0.00 C ATOM 856 CG PRO A 62 2.226 -0.584 -3.330 1.00 0.00 C ATOM 857 CD PRO A 62 3.719 -0.695 -3.190 1.00 0.00 C ATOM 0 HA PRO A 62 3.330 -1.426 -6.342 1.00 0.00 H new ATOM 0 HB2 PRO A 62 0.982 -0.657 -5.073 1.00 0.00 H new ATOM 0 HB3 PRO A 62 1.756 -2.180 -4.679 1.00 0.00 H new ATOM 0 HG2 PRO A 62 1.899 0.450 -3.217 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.718 -1.165 -2.561 1.00 0.00 H new ATOM 0 HD2 PRO A 62 4.126 0.107 -2.573 1.00 0.00 H new ATOM 0 HD3 PRO A 62 4.010 -1.636 -2.722 1.00 0.00 H new ATOM 865 N SER A 63 3.664 1.611 -5.974 1.00 0.00 N ATOM 866 CA SER A 63 3.518 2.925 -6.590 1.00 0.00 C ATOM 867 C SER A 63 4.444 3.067 -7.794 1.00 0.00 C ATOM 868 O SER A 63 4.145 3.796 -8.739 1.00 0.00 O ATOM 869 CB SER A 63 3.816 4.026 -5.570 1.00 0.00 C ATOM 870 OG SER A 63 5.212 4.203 -5.405 1.00 0.00 O ATOM 0 H SER A 63 4.437 1.539 -5.312 1.00 0.00 H new ATOM 0 HA SER A 63 2.488 3.026 -6.932 1.00 0.00 H new ATOM 0 HB2 SER A 63 3.364 4.962 -5.898 1.00 0.00 H new ATOM 0 HB3 SER A 63 3.363 3.771 -4.612 1.00 0.00 H new ATOM 0 HG SER A 63 5.524 3.659 -4.652 1.00 0.00 H new ATOM 876 N GLY A 64 5.571 2.363 -7.751 1.00 0.00 N ATOM 877 CA GLY A 64 6.525 2.424 -8.844 1.00 0.00 C ATOM 878 C GLY A 64 7.656 3.397 -8.573 1.00 0.00 C ATOM 879 O GLY A 64 8.227 3.967 -9.501 1.00 0.00 O ATOM 0 H GLY A 64 5.841 1.752 -6.980 1.00 0.00 H new ATOM 0 HA2 GLY A 64 6.938 1.430 -9.017 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.008 2.718 -9.757 1.00 0.00 H new ATOM 883 N GLU A 65 7.978 3.587 -7.297 1.00 0.00 N ATOM 884 CA GLU A 65 9.046 4.500 -6.908 1.00 0.00 C ATOM 885 C GLU A 65 10.216 3.738 -6.293 1.00 0.00 C ATOM 886 O GLU A 65 11.319 4.269 -6.164 1.00 0.00 O ATOM 887 CB GLU A 65 8.522 5.539 -5.914 1.00 0.00 C ATOM 888 CG GLU A 65 7.416 6.416 -6.477 1.00 0.00 C ATOM 889 CD GLU A 65 7.856 7.195 -7.702 1.00 0.00 C ATOM 890 OE1 GLU A 65 8.981 7.737 -7.689 1.00 0.00 O ATOM 891 OE2 GLU A 65 7.074 7.262 -8.673 1.00 0.00 O ATOM 0 H GLU A 65 7.515 3.121 -6.516 1.00 0.00 H new ATOM 0 HA GLU A 65 9.398 5.010 -7.805 1.00 0.00 H new ATOM 0 HB2 GLU A 65 8.151 5.026 -5.027 1.00 0.00 H new ATOM 0 HB3 GLU A 65 9.349 6.173 -5.594 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.559 5.793 -6.735 1.00 0.00 H new ATOM 0 HG3 GLU A 65 7.083 7.113 -5.708 1.00 0.00 H new ATOM 898 N LYS A 66 9.968 2.488 -5.915 1.00 0.00 N ATOM 899 CA LYS A 66 10.999 1.651 -5.315 1.00 0.00 C ATOM 900 C LYS A 66 11.539 2.285 -4.037 1.00 0.00 C ATOM 901 O LYS A 66 12.751 2.380 -3.843 1.00 0.00 O ATOM 902 CB LYS A 66 12.142 1.423 -6.306 1.00 0.00 C ATOM 903 CG LYS A 66 11.712 0.711 -7.577 1.00 0.00 C ATOM 904 CD LYS A 66 12.797 0.762 -8.639 1.00 0.00 C ATOM 905 CE LYS A 66 13.956 -0.161 -8.297 1.00 0.00 C ATOM 906 NZ LYS A 66 14.916 0.479 -7.355 1.00 0.00 N ATOM 0 H LYS A 66 9.061 2.033 -6.014 1.00 0.00 H new ATOM 0 HA LYS A 66 10.550 0.691 -5.062 1.00 0.00 H new ATOM 0 HB2 LYS A 66 12.581 2.385 -6.569 1.00 0.00 H new ATOM 0 HB3 LYS A 66 12.923 0.839 -5.819 1.00 0.00 H new ATOM 0 HG2 LYS A 66 11.472 -0.328 -7.350 1.00 0.00 H new ATOM 0 HG3 LYS A 66 10.802 1.171 -7.963 1.00 0.00 H new ATOM 0 HD2 LYS A 66 12.377 0.478 -9.604 1.00 0.00 H new ATOM 0 HD3 LYS A 66 13.162 1.784 -8.739 1.00 0.00 H new ATOM 0 HE2 LYS A 66 13.570 -1.079 -7.854 1.00 0.00 H new ATOM 0 HE3 LYS A 66 14.478 -0.443 -9.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 15.885 0.365 -7.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 14.695 1.492 -7.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 14.839 0.028 -6.421 1.00 0.00 H new ATOM 920 N CYS A 67 10.632 2.716 -3.166 1.00 0.00 N ATOM 921 CA CYS A 67 11.017 3.340 -1.906 1.00 0.00 C ATOM 922 C CYS A 67 11.820 2.371 -1.043 1.00 0.00 C ATOM 923 O CYS A 67 11.405 1.242 -0.781 1.00 0.00 O ATOM 924 CB CYS A 67 9.775 3.809 -1.145 1.00 0.00 C ATOM 925 SG CYS A 67 8.453 4.466 -2.212 1.00 0.00 S ATOM 0 H CYS A 67 9.625 2.644 -3.310 1.00 0.00 H new ATOM 0 HA CYS A 67 11.644 4.203 -2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.379 2.974 -0.567 1.00 0.00 H new ATOM 0 HB3 CYS A 67 10.068 4.580 -0.432 1.00 0.00 H new ATOM 0 HG CYS A 67 7.528 3.565 -2.362 1.00 0.00 H new ATOM 930 N PRO A 68 13.000 2.822 -0.589 1.00 0.00 N ATOM 931 CA PRO A 68 13.886 2.012 0.252 1.00 0.00 C ATOM 932 C PRO A 68 13.319 1.795 1.651 1.00 0.00 C ATOM 933 O PRO A 68 12.462 2.552 2.109 1.00 0.00 O ATOM 934 CB PRO A 68 15.170 2.843 0.317 1.00 0.00 C ATOM 935 CG PRO A 68 14.726 4.245 0.081 1.00 0.00 C ATOM 936 CD PRO A 68 13.558 4.156 -0.862 1.00 0.00 C ATOM 0 HA PRO A 68 14.030 1.011 -0.154 1.00 0.00 H new ATOM 0 HB2 PRO A 68 15.659 2.740 1.286 1.00 0.00 H new ATOM 0 HB3 PRO A 68 15.888 2.523 -0.438 1.00 0.00 H new ATOM 0 HG2 PRO A 68 14.437 4.726 1.016 1.00 0.00 H new ATOM 0 HG3 PRO A 68 15.530 4.842 -0.349 1.00 0.00 H new ATOM 0 HD2 PRO A 68 12.828 4.943 -0.673 1.00 0.00 H new ATOM 0 HD3 PRO A 68 13.872 4.255 -1.901 1.00 0.00 H new ATOM 944 N LEU A 69 13.803 0.759 2.326 1.00 0.00 N ATOM 945 CA LEU A 69 13.345 0.443 3.675 1.00 0.00 C ATOM 946 C LEU A 69 13.784 1.518 4.665 1.00 0.00 C ATOM 947 O LEU A 69 14.908 2.016 4.598 1.00 0.00 O ATOM 948 CB LEU A 69 13.885 -0.920 4.112 1.00 0.00 C ATOM 949 CG LEU A 69 13.013 -2.128 3.768 1.00 0.00 C ATOM 950 CD1 LEU A 69 13.875 -3.362 3.548 1.00 0.00 C ATOM 951 CD2 LEU A 69 11.990 -2.378 4.866 1.00 0.00 C ATOM 0 H LEU A 69 14.513 0.123 1.962 1.00 0.00 H new ATOM 0 HA LEU A 69 12.256 0.409 3.664 1.00 0.00 H new ATOM 0 HB2 LEU A 69 14.865 -1.063 3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 69 14.034 -0.900 5.192 1.00 0.00 H new ATOM 0 HG LEU A 69 12.477 -1.914 2.843 1.00 0.00 H new ATOM 0 HD11 LEU A 69 13.238 -4.212 3.304 1.00 0.00 H new ATOM 0 HD12 LEU A 69 14.568 -3.180 2.726 1.00 0.00 H new ATOM 0 HD13 LEU A 69 14.438 -3.579 4.456 1.00 0.00 H new ATOM 0 HD21 LEU A 69 11.378 -3.241 4.604 1.00 0.00 H new ATOM 0 HD22 LEU A 69 12.506 -2.571 5.807 1.00 0.00 H new ATOM 0 HD23 LEU A 69 11.352 -1.501 4.975 1.00 0.00 H new ATOM 1041 N TRP A 76 12.015 -2.802 0.026 1.00 0.00 N ATOM 1042 CA TRP A 76 11.205 -3.849 0.640 1.00 0.00 C ATOM 1043 C TRP A 76 10.460 -4.652 -0.421 1.00 0.00 C ATOM 1044 O TRP A 76 9.772 -4.087 -1.270 1.00 0.00 O ATOM 1045 CB TRP A 76 10.210 -3.240 1.629 1.00 0.00 C ATOM 1046 CG TRP A 76 9.554 -1.992 1.118 1.00 0.00 C ATOM 1047 CD1 TRP A 76 10.092 -0.738 1.087 1.00 0.00 C ATOM 1048 CD2 TRP A 76 8.237 -1.880 0.569 1.00 0.00 C ATOM 1049 NE1 TRP A 76 9.188 0.148 0.551 1.00 0.00 N ATOM 1050 CE2 TRP A 76 8.043 -0.528 0.224 1.00 0.00 C ATOM 1051 CE3 TRP A 76 7.203 -2.791 0.333 1.00 0.00 C ATOM 1052 CZ2 TRP A 76 6.857 -0.068 -0.342 1.00 0.00 C ATOM 1053 CZ3 TRP A 76 6.027 -2.332 -0.229 1.00 0.00 C ATOM 1054 CH2 TRP A 76 5.862 -0.981 -0.562 1.00 0.00 C ATOM 0 HA TRP A 76 11.873 -4.523 1.177 1.00 0.00 H new ATOM 0 HB2 TRP A 76 9.441 -3.977 1.861 1.00 0.00 H new ATOM 0 HB3 TRP A 76 10.727 -3.015 2.562 1.00 0.00 H new ATOM 0 HD1 TRP A 76 11.082 -0.480 1.433 1.00 0.00 H new ATOM 0 HE1 TRP A 76 9.345 1.147 0.418 1.00 0.00 H new ATOM 0 HE3 TRP A 76 7.321 -3.834 0.585 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 6.727 0.973 -0.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 5.221 -3.027 -0.415 1.00 0.00 H new ATOM 0 HH2 TRP A 76 4.931 -0.654 -1.001 1.00 0.00 H new ATOM 1065 N ALA A 77 10.601 -5.972 -0.365 1.00 0.00 N ATOM 1066 CA ALA A 77 9.939 -6.853 -1.320 1.00 0.00 C ATOM 1067 C ALA A 77 9.095 -7.902 -0.605 1.00 0.00 C ATOM 1068 O ALA A 77 9.623 -8.775 0.083 1.00 0.00 O ATOM 1069 CB ALA A 77 10.966 -7.523 -2.220 1.00 0.00 C ATOM 0 H ALA A 77 11.168 -6.455 0.332 1.00 0.00 H new ATOM 0 HA ALA A 77 9.274 -6.247 -1.935 1.00 0.00 H new ATOM 0 HB1 ALA A 77 10.458 -8.178 -2.928 1.00 0.00 H new ATOM 0 HB2 ALA A 77 11.523 -6.762 -2.766 1.00 0.00 H new ATOM 0 HB3 ALA A 77 11.654 -8.110 -1.612 1.00 0.00 H new ATOM 1075 N PHE A 78 7.779 -7.810 -0.771 1.00 0.00 N ATOM 1076 CA PHE A 78 6.861 -8.750 -0.140 1.00 0.00 C ATOM 1077 C PHE A 78 7.474 -10.146 -0.073 1.00 0.00 C ATOM 1078 O PHE A 78 8.136 -10.590 -1.010 1.00 0.00 O ATOM 1079 CB PHE A 78 5.538 -8.798 -0.907 1.00 0.00 C ATOM 1080 CG PHE A 78 4.763 -7.513 -0.845 1.00 0.00 C ATOM 1081 CD1 PHE A 78 5.075 -6.459 -1.689 1.00 0.00 C ATOM 1082 CD2 PHE A 78 3.723 -7.358 0.057 1.00 0.00 C ATOM 1083 CE1 PHE A 78 4.364 -5.275 -1.635 1.00 0.00 C ATOM 1084 CE2 PHE A 78 3.008 -6.177 0.115 1.00 0.00 C ATOM 1085 CZ PHE A 78 3.329 -5.134 -0.731 1.00 0.00 C ATOM 0 H PHE A 78 7.325 -7.093 -1.338 1.00 0.00 H new ATOM 0 HA PHE A 78 6.671 -8.406 0.877 1.00 0.00 H new ATOM 0 HB2 PHE A 78 5.740 -9.041 -1.950 1.00 0.00 H new ATOM 0 HB3 PHE A 78 4.923 -9.604 -0.505 1.00 0.00 H new ATOM 0 HD1 PHE A 78 5.883 -6.564 -2.397 1.00 0.00 H new ATOM 0 HD2 PHE A 78 3.468 -8.170 0.722 1.00 0.00 H new ATOM 0 HE1 PHE A 78 4.617 -4.461 -2.299 1.00 0.00 H new ATOM 0 HE2 PHE A 78 2.198 -6.070 0.822 1.00 0.00 H new ATOM 0 HZ PHE A 78 2.772 -4.210 -0.686 1.00 0.00 H new ATOM 1095 N MET A 79 7.247 -10.833 1.042 1.00 0.00 N ATOM 1096 CA MET A 79 7.775 -12.179 1.232 1.00 0.00 C ATOM 1097 C MET A 79 6.698 -13.227 0.975 1.00 0.00 C ATOM 1098 O MET A 79 5.521 -13.002 1.255 1.00 0.00 O ATOM 1099 CB MET A 79 8.330 -12.337 2.649 1.00 0.00 C ATOM 1100 CG MET A 79 8.219 -13.753 3.190 1.00 0.00 C ATOM 1101 SD MET A 79 9.538 -14.159 4.350 1.00 0.00 S ATOM 1102 CE MET A 79 10.532 -15.270 3.357 1.00 0.00 C ATOM 0 H MET A 79 6.701 -10.480 1.828 1.00 0.00 H new ATOM 0 HA MET A 79 8.582 -12.330 0.515 1.00 0.00 H new ATOM 0 HB2 MET A 79 9.377 -12.035 2.656 1.00 0.00 H new ATOM 0 HB3 MET A 79 7.798 -11.659 3.317 1.00 0.00 H new ATOM 0 HG2 MET A 79 7.255 -13.874 3.685 1.00 0.00 H new ATOM 0 HG3 MET A 79 8.242 -14.458 2.359 1.00 0.00 H new ATOM 0 HE1 MET A 79 11.390 -15.609 3.938 1.00 0.00 H new ATOM 0 HE2 MET A 79 9.931 -16.130 3.062 1.00 0.00 H new ATOM 0 HE3 MET A 79 10.881 -14.748 2.466 1.00 0.00 H new ATOM 1112 N GLN A 80 7.108 -14.373 0.440 1.00 0.00 N ATOM 1113 CA GLN A 80 6.177 -15.455 0.144 1.00 0.00 C ATOM 1114 C GLN A 80 5.022 -15.466 1.141 1.00 0.00 C ATOM 1115 O GLN A 80 3.867 -15.661 0.766 1.00 0.00 O ATOM 1116 CB GLN A 80 6.902 -16.801 0.169 1.00 0.00 C ATOM 1117 CG GLN A 80 7.496 -17.197 -1.172 1.00 0.00 C ATOM 1118 CD GLN A 80 6.475 -17.176 -2.292 1.00 0.00 C ATOM 1119 OE1 GLN A 80 5.679 -18.104 -2.440 1.00 0.00 O ATOM 1120 NE2 GLN A 80 6.491 -16.114 -3.089 1.00 0.00 N ATOM 0 H GLN A 80 8.079 -14.576 0.203 1.00 0.00 H new ATOM 0 HA GLN A 80 5.770 -15.289 -0.854 1.00 0.00 H new ATOM 0 HB2 GLN A 80 7.698 -16.761 0.912 1.00 0.00 H new ATOM 0 HB3 GLN A 80 6.204 -17.574 0.490 1.00 0.00 H new ATOM 0 HG2 GLN A 80 8.313 -16.519 -1.418 1.00 0.00 H new ATOM 0 HG3 GLN A 80 7.924 -18.196 -1.094 1.00 0.00 H new ATOM 0 HE21 GLN A 80 7.168 -15.368 -2.930 1.00 0.00 H new ATOM 0 HE22 GLN A 80 5.826 -16.045 -3.860 1.00 0.00 H new ATOM 1129 N GLY A 81 5.344 -15.257 2.414 1.00 0.00 N ATOM 1130 CA GLY A 81 4.323 -15.248 3.445 1.00 0.00 C ATOM 1131 C GLY A 81 3.194 -14.285 3.135 1.00 0.00 C ATOM 1132 O GLY A 81 2.086 -14.704 2.805 1.00 0.00 O ATOM 0 H GLY A 81 6.293 -15.094 2.749 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.918 -16.253 3.559 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.776 -14.977 4.398 1.00 0.00 H new ATOM 1136 N GLU A 82 3.476 -12.990 3.244 1.00 0.00 N ATOM 1137 CA GLU A 82 2.474 -11.966 2.975 1.00 0.00 C ATOM 1138 C GLU A 82 1.941 -12.087 1.550 1.00 0.00 C ATOM 1139 O GLU A 82 0.730 -12.078 1.326 1.00 0.00 O ATOM 1140 CB GLU A 82 3.066 -10.572 3.193 1.00 0.00 C ATOM 1141 CG GLU A 82 2.046 -9.542 3.648 1.00 0.00 C ATOM 1142 CD GLU A 82 2.680 -8.209 3.999 1.00 0.00 C ATOM 1143 OE1 GLU A 82 3.048 -7.464 3.066 1.00 0.00 O ATOM 1144 OE2 GLU A 82 2.807 -7.911 5.205 1.00 0.00 O ATOM 0 H GLU A 82 4.389 -12.626 3.516 1.00 0.00 H new ATOM 0 HA GLU A 82 1.646 -12.114 3.668 1.00 0.00 H new ATOM 0 HB2 GLU A 82 3.861 -10.636 3.936 1.00 0.00 H new ATOM 0 HB3 GLU A 82 3.524 -10.232 2.264 1.00 0.00 H new ATOM 0 HG2 GLU A 82 1.309 -9.393 2.859 1.00 0.00 H new ATOM 0 HG3 GLU A 82 1.510 -9.925 4.516 1.00 0.00 H new ATOM 1151 N ILE A 83 2.854 -12.199 0.591 1.00 0.00 N ATOM 1152 CA ILE A 83 2.477 -12.322 -0.812 1.00 0.00 C ATOM 1153 C ILE A 83 1.172 -13.097 -0.964 1.00 0.00 C ATOM 1154 O ILE A 83 0.358 -12.796 -1.837 1.00 0.00 O ATOM 1155 CB ILE A 83 3.576 -13.025 -1.631 1.00 0.00 C ATOM 1156 CG1 ILE A 83 4.843 -12.168 -1.665 1.00 0.00 C ATOM 1157 CG2 ILE A 83 3.084 -13.309 -3.042 1.00 0.00 C ATOM 1158 CD1 ILE A 83 5.994 -12.821 -2.398 1.00 0.00 C ATOM 0 H ILE A 83 3.860 -12.207 0.760 1.00 0.00 H new ATOM 0 HA ILE A 83 2.343 -11.309 -1.193 1.00 0.00 H new ATOM 0 HB ILE A 83 3.815 -13.975 -1.152 1.00 0.00 H new ATOM 0 HG12 ILE A 83 4.614 -11.214 -2.140 1.00 0.00 H new ATOM 0 HG13 ILE A 83 5.151 -11.949 -0.643 1.00 0.00 H new ATOM 0 HG21 ILE A 83 3.871 -13.806 -3.609 1.00 0.00 H new ATOM 0 HG22 ILE A 83 2.206 -13.954 -2.998 1.00 0.00 H new ATOM 0 HG23 ILE A 83 2.821 -12.371 -3.531 1.00 0.00 H new ATOM 0 HD11 ILE A 83 6.859 -12.157 -2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.250 -13.761 -1.910 1.00 0.00 H new ATOM 0 HD13 ILE A 83 5.704 -13.015 -3.431 1.00 0.00 H new ATOM 1170 N ALA A 84 0.978 -14.094 -0.107 1.00 0.00 N ATOM 1171 CA ALA A 84 -0.230 -14.909 -0.143 1.00 0.00 C ATOM 1172 C ALA A 84 -1.310 -14.330 0.764 1.00 0.00 C ATOM 1173 O ALA A 84 -2.495 -14.349 0.427 1.00 0.00 O ATOM 1174 CB ALA A 84 0.088 -16.341 0.260 1.00 0.00 C ATOM 0 H ALA A 84 1.642 -14.357 0.621 1.00 0.00 H new ATOM 0 HA ALA A 84 -0.610 -14.906 -1.164 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -0.823 -16.939 0.229 1.00 0.00 H new ATOM 0 HB2 ALA A 84 0.820 -16.759 -0.431 1.00 0.00 H new ATOM 0 HB3 ALA A 84 0.495 -16.353 1.271 1.00 0.00 H new ATOM 1180 N THR A 85 -0.895 -13.815 1.918 1.00 0.00 N ATOM 1181 CA THR A 85 -1.828 -13.232 2.874 1.00 0.00 C ATOM 1182 C THR A 85 -2.665 -12.135 2.227 1.00 0.00 C ATOM 1183 O THR A 85 -3.879 -12.070 2.424 1.00 0.00 O ATOM 1184 CB THR A 85 -1.090 -12.648 4.093 1.00 0.00 C ATOM 1185 OG1 THR A 85 -0.449 -13.697 4.827 1.00 0.00 O ATOM 1186 CG2 THR A 85 -2.054 -11.901 5.002 1.00 0.00 C ATOM 0 H THR A 85 0.081 -13.790 2.213 1.00 0.00 H new ATOM 0 HA THR A 85 -2.484 -14.036 3.206 1.00 0.00 H new ATOM 0 HB THR A 85 -0.338 -11.946 3.733 1.00 0.00 H new ATOM 0 HG1 THR A 85 0.019 -13.317 5.599 1.00 0.00 H new ATOM 0 HG21 THR A 85 -1.510 -11.497 5.856 1.00 0.00 H new ATOM 0 HG22 THR A 85 -2.518 -11.085 4.448 1.00 0.00 H new ATOM 0 HG23 THR A 85 -2.826 -12.585 5.354 1.00 0.00 H new ATOM 1194 N ILE A 86 -2.009 -11.275 1.454 1.00 0.00 N ATOM 1195 CA ILE A 86 -2.695 -10.182 0.777 1.00 0.00 C ATOM 1196 C ILE A 86 -3.447 -10.682 -0.452 1.00 0.00 C ATOM 1197 O ILE A 86 -4.582 -10.275 -0.706 1.00 0.00 O ATOM 1198 CB ILE A 86 -1.709 -9.079 0.347 1.00 0.00 C ATOM 1199 CG1 ILE A 86 -0.989 -8.505 1.569 1.00 0.00 C ATOM 1200 CG2 ILE A 86 -2.440 -7.980 -0.409 1.00 0.00 C ATOM 1201 CD1 ILE A 86 0.261 -7.725 1.223 1.00 0.00 C ATOM 0 H ILE A 86 -1.004 -11.314 1.282 1.00 0.00 H new ATOM 0 HA ILE A 86 -3.406 -9.765 1.491 1.00 0.00 H new ATOM 0 HB ILE A 86 -0.964 -9.516 -0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 86 -1.675 -7.855 2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 86 -0.724 -9.321 2.241 1.00 0.00 H new ATOM 0 HG21 ILE A 86 -1.730 -7.208 -0.706 1.00 0.00 H new ATOM 0 HG22 ILE A 86 -2.911 -8.401 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 86 -3.204 -7.542 0.234 1.00 0.00 H new ATOM 0 HD11 ILE A 86 0.719 -7.348 2.137 1.00 0.00 H new ATOM 0 HD12 ILE A 86 0.965 -8.377 0.706 1.00 0.00 H new ATOM 0 HD13 ILE A 86 -0.000 -6.888 0.576 1.00 0.00 H new ATOM 1213 N LEU A 87 -2.810 -11.567 -1.209 1.00 0.00 N ATOM 1214 CA LEU A 87 -3.419 -12.125 -2.411 1.00 0.00 C ATOM 1215 C LEU A 87 -4.773 -12.753 -2.094 1.00 0.00 C ATOM 1216 O LEU A 87 -5.787 -12.405 -2.698 1.00 0.00 O ATOM 1217 CB LEU A 87 -2.494 -13.169 -3.039 1.00 0.00 C ATOM 1218 CG LEU A 87 -1.437 -12.635 -4.005 1.00 0.00 C ATOM 1219 CD1 LEU A 87 -0.526 -13.759 -4.474 1.00 0.00 C ATOM 1220 CD2 LEU A 87 -2.097 -11.950 -5.193 1.00 0.00 C ATOM 0 H LEU A 87 -1.871 -11.914 -1.012 1.00 0.00 H new ATOM 0 HA LEU A 87 -3.573 -11.312 -3.121 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -1.987 -13.705 -2.237 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -3.108 -13.897 -3.570 1.00 0.00 H new ATOM 0 HG LEU A 87 -0.830 -11.899 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 87 0.220 -13.360 -5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -0.026 -14.205 -3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -1.118 -14.519 -4.983 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -1.329 -11.576 -5.870 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -2.729 -12.665 -5.720 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -2.706 -11.118 -4.841 1.00 0.00 H new