USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 44 THR OG1 : rot -150:sc= -0.196 USER MOD Set 1.2: A 58 THR OG1 : rot -80:sc= 0.77 USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.129 F(o=-0.77,f=-0.13) USER MOD Single : A 10 CYS SG : rot -100:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.00066) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 153:sc= -0.215 (180deg=-2.15!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -8.786 -0.311 -0.336 1.00 0.00 N ATOM 74 CA HIS A 9 -8.252 -1.009 0.828 1.00 0.00 C ATOM 75 C HIS A 9 -7.037 -1.850 0.447 1.00 0.00 C ATOM 76 O HIS A 9 -7.172 -2.921 -0.145 1.00 0.00 O ATOM 77 CB HIS A 9 -9.326 -1.899 1.454 1.00 0.00 C ATOM 78 CG HIS A 9 -10.292 -2.462 0.457 1.00 0.00 C ATOM 79 ND1 HIS A 9 -10.107 -2.880 -0.817 1.00 0.00 N flip ATOM 80 CD2 HIS A 9 -11.631 -2.647 0.729 1.00 0.00 C flip ATOM 81 CE1 HIS A 9 -11.324 -3.307 -1.287 1.00 0.00 C flip ATOM 82 NE2 HIS A 9 -12.227 -3.156 -0.335 1.00 0.00 N flip ATOM 0 HA HIS A 9 -7.941 -0.261 1.557 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -8.843 -2.720 1.983 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -9.877 -1.322 2.196 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -9.227 -2.878 -1.332 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -12.117 -2.413 1.665 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -11.512 -3.702 -2.274 1.00 0.00 H new ATOM 91 N CYS A 10 -5.852 -1.357 0.789 1.00 0.00 N ATOM 92 CA CYS A 10 -4.613 -2.062 0.481 1.00 0.00 C ATOM 93 C CYS A 10 -3.741 -2.198 1.726 1.00 0.00 C ATOM 94 O CYS A 10 -3.712 -1.309 2.577 1.00 0.00 O ATOM 95 CB CYS A 10 -3.843 -1.328 -0.618 1.00 0.00 C ATOM 96 SG CYS A 10 -3.230 0.301 -0.127 1.00 0.00 S ATOM 0 H CYS A 10 -5.723 -0.472 1.280 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.870 -3.061 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.999 -1.944 -0.929 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.491 -1.214 -1.487 1.00 0.00 H new ATOM 0 HG CYS A 10 -4.024 1.221 -0.589 1.00 0.00 H new ATOM 102 N VAL A 11 -3.032 -3.318 1.826 1.00 0.00 N ATOM 103 CA VAL A 11 -2.160 -3.572 2.966 1.00 0.00 C ATOM 104 C VAL A 11 -0.733 -3.863 2.513 1.00 0.00 C ATOM 105 O VAL A 11 -0.513 -4.393 1.424 1.00 0.00 O ATOM 106 CB VAL A 11 -2.670 -4.754 3.811 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.071 -4.472 4.333 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.643 -6.040 2.999 1.00 0.00 C ATOM 0 H VAL A 11 -3.045 -4.064 1.131 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.167 -2.669 3.577 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.008 -4.879 4.668 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.415 -5.318 4.928 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.055 -3.576 4.953 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.749 -4.320 3.493 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.007 -6.865 3.612 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.281 -5.930 2.122 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.622 -6.248 2.680 1.00 0.00 H new ATOM 118 N ALA A 12 0.233 -3.515 3.356 1.00 0.00 N ATOM 119 CA ALA A 12 1.638 -3.741 3.044 1.00 0.00 C ATOM 120 C ALA A 12 1.958 -5.232 3.005 1.00 0.00 C ATOM 121 O ALA A 12 1.449 -6.007 3.815 1.00 0.00 O ATOM 122 CB ALA A 12 2.525 -3.035 4.059 1.00 0.00 C ATOM 0 H ALA A 12 0.068 -3.075 4.261 1.00 0.00 H new ATOM 0 HA ALA A 12 1.836 -3.327 2.055 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.572 -3.213 3.813 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.324 -1.964 4.036 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.316 -3.422 5.056 1.00 0.00 H new ATOM 128 N ILE A 13 2.804 -5.626 2.058 1.00 0.00 N ATOM 129 CA ILE A 13 3.191 -7.024 1.915 1.00 0.00 C ATOM 130 C ILE A 13 4.594 -7.264 2.463 1.00 0.00 C ATOM 131 O ILE A 13 4.860 -8.291 3.088 1.00 0.00 O ATOM 132 CB ILE A 13 3.143 -7.473 0.443 1.00 0.00 C ATOM 133 CG1 ILE A 13 2.063 -6.698 -0.315 1.00 0.00 C ATOM 134 CG2 ILE A 13 2.888 -8.970 0.354 1.00 0.00 C ATOM 135 CD1 ILE A 13 1.943 -7.094 -1.770 1.00 0.00 C ATOM 0 H ILE A 13 3.234 -4.997 1.379 1.00 0.00 H new ATOM 0 HA ILE A 13 2.474 -7.611 2.489 1.00 0.00 H new ATOM 0 HB ILE A 13 4.108 -7.260 -0.018 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.103 -6.855 0.176 1.00 0.00 H new ATOM 0 HG13 ILE A 13 2.282 -5.632 -0.254 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.857 -9.272 -0.693 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.689 -9.506 0.863 1.00 0.00 H new ATOM 0 HG23 ILE A 13 1.935 -9.206 0.828 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.158 -6.504 -2.244 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.891 -6.911 -2.276 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.693 -8.153 -1.840 1.00 0.00 H new ATOM 147 N TYR A 14 5.487 -6.310 2.225 1.00 0.00 N ATOM 148 CA TYR A 14 6.864 -6.418 2.693 1.00 0.00 C ATOM 149 C TYR A 14 7.297 -5.142 3.410 1.00 0.00 C ATOM 150 O TYR A 14 6.875 -4.042 3.053 1.00 0.00 O ATOM 151 CB TYR A 14 7.803 -6.701 1.520 1.00 0.00 C ATOM 152 CG TYR A 14 7.198 -7.596 0.462 1.00 0.00 C ATOM 153 CD1 TYR A 14 7.154 -8.974 0.633 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.671 -7.063 -0.707 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.603 -9.796 -0.331 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.116 -7.877 -1.676 1.00 0.00 C ATOM 157 CZ TYR A 14 6.085 -9.243 -1.484 1.00 0.00 C ATOM 158 OH TYR A 14 5.534 -10.057 -2.446 1.00 0.00 O ATOM 0 H TYR A 14 5.282 -5.453 1.711 1.00 0.00 H new ATOM 0 HA TYR A 14 6.917 -7.246 3.400 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.093 -5.756 1.062 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.714 -7.165 1.898 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.557 -9.410 1.535 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.695 -5.994 -0.861 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.578 -10.866 -0.183 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.709 -7.446 -2.579 1.00 0.00 H new ATOM 0 HH TYR A 14 5.214 -9.510 -3.194 1.00 0.00 H new ATOM 168 N HIS A 15 8.142 -5.299 4.424 1.00 0.00 N ATOM 169 CA HIS A 15 8.635 -4.160 5.191 1.00 0.00 C ATOM 170 C HIS A 15 9.231 -3.101 4.269 1.00 0.00 C ATOM 171 O HIS A 15 10.282 -3.310 3.663 1.00 0.00 O ATOM 172 CB HIS A 15 9.683 -4.617 6.206 1.00 0.00 C ATOM 173 CG HIS A 15 9.857 -3.671 7.354 1.00 0.00 C ATOM 174 ND1 HIS A 15 11.081 -3.405 7.930 1.00 0.00 N ATOM 175 CD2 HIS A 15 8.953 -2.926 8.032 1.00 0.00 C ATOM 176 CE1 HIS A 15 10.923 -2.538 8.914 1.00 0.00 C ATOM 177 NE2 HIS A 15 9.641 -2.230 8.996 1.00 0.00 N ATOM 0 H HIS A 15 8.499 -6.203 4.734 1.00 0.00 H new ATOM 0 HA HIS A 15 7.792 -3.720 5.723 1.00 0.00 H new ATOM 0 HB2 HIS A 15 9.400 -5.596 6.592 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.640 -4.739 5.698 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.889 -2.886 7.849 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.708 -2.147 9.544 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.229 -1.581 9.666 1.00 0.00 H new ATOM 186 N PHE A 16 8.552 -1.962 4.167 1.00 0.00 N ATOM 187 CA PHE A 16 9.014 -0.871 3.318 1.00 0.00 C ATOM 188 C PHE A 16 9.494 0.308 4.160 1.00 0.00 C ATOM 189 O PHE A 16 8.696 0.988 4.804 1.00 0.00 O ATOM 190 CB PHE A 16 7.894 -0.419 2.378 1.00 0.00 C ATOM 191 CG PHE A 16 8.300 0.692 1.452 1.00 0.00 C ATOM 192 CD1 PHE A 16 9.245 0.475 0.462 1.00 0.00 C ATOM 193 CD2 PHE A 16 7.737 1.952 1.571 1.00 0.00 C ATOM 194 CE1 PHE A 16 9.621 1.494 -0.392 1.00 0.00 C ATOM 195 CE2 PHE A 16 8.109 2.975 0.720 1.00 0.00 C ATOM 196 CZ PHE A 16 9.053 2.746 -0.263 1.00 0.00 C ATOM 0 H PHE A 16 7.681 -1.772 4.662 1.00 0.00 H new ATOM 0 HA PHE A 16 9.852 -1.236 2.724 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.561 -1.272 1.786 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.041 -0.092 2.973 1.00 0.00 H new ATOM 0 HD1 PHE A 16 9.693 -0.502 0.357 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.999 2.137 2.338 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.358 1.311 -1.160 1.00 0.00 H new ATOM 0 HE2 PHE A 16 7.662 3.953 0.823 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.346 3.544 -0.929 1.00 0.00 H new ATOM 206 N GLU A 17 10.802 0.542 4.148 1.00 0.00 N ATOM 207 CA GLU A 17 11.388 1.638 4.912 1.00 0.00 C ATOM 208 C GLU A 17 11.341 2.940 4.118 1.00 0.00 C ATOM 209 O GLU A 17 11.883 3.029 3.017 1.00 0.00 O ATOM 210 CB GLU A 17 12.834 1.309 5.289 1.00 0.00 C ATOM 211 CG GLU A 17 13.316 2.029 6.537 1.00 0.00 C ATOM 212 CD GLU A 17 14.538 1.375 7.153 1.00 0.00 C ATOM 213 OE1 GLU A 17 15.357 0.816 6.396 1.00 0.00 O ATOM 214 OE2 GLU A 17 14.673 1.423 8.394 1.00 0.00 O ATOM 0 H GLU A 17 11.476 -0.011 3.619 1.00 0.00 H new ATOM 0 HA GLU A 17 10.803 1.767 5.823 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.925 0.234 5.442 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.486 1.569 4.455 1.00 0.00 H new ATOM 0 HG2 GLU A 17 13.550 3.064 6.287 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.512 2.052 7.272 1.00 0.00 H new ATOM 286 N ILE A 24 6.915 7.033 2.392 1.00 0.00 N ATOM 287 CA ILE A 24 6.368 6.698 3.700 1.00 0.00 C ATOM 288 C ILE A 24 6.682 5.253 4.074 1.00 0.00 C ATOM 289 O ILE A 24 6.859 4.400 3.204 1.00 0.00 O ATOM 290 CB ILE A 24 4.842 6.907 3.743 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.264 6.343 5.042 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.185 6.254 2.536 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.858 6.817 5.334 1.00 0.00 C ATOM 0 HA ILE A 24 6.839 7.368 4.419 1.00 0.00 H new ATOM 0 HB ILE A 24 4.635 7.977 3.711 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.268 5.254 4.989 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.913 6.624 5.871 1.00 0.00 H new ATOM 0 HG21 ILE A 24 3.107 6.410 2.580 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.579 6.699 1.622 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.398 5.185 2.540 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.513 6.377 6.270 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.851 7.904 5.419 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.196 6.512 4.524 1.00 0.00 H new ATOM 305 N SER A 25 6.748 4.985 5.374 1.00 0.00 N ATOM 306 CA SER A 25 7.042 3.643 5.864 1.00 0.00 C ATOM 307 C SER A 25 5.757 2.895 6.205 1.00 0.00 C ATOM 308 O SER A 25 4.705 3.503 6.400 1.00 0.00 O ATOM 309 CB SER A 25 7.946 3.714 7.096 1.00 0.00 C ATOM 310 OG SER A 25 7.230 4.175 8.229 1.00 0.00 O ATOM 0 H SER A 25 6.602 5.679 6.107 1.00 0.00 H new ATOM 0 HA SER A 25 7.559 3.100 5.073 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.363 2.728 7.302 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.786 4.380 6.897 1.00 0.00 H new ATOM 0 HG SER A 25 7.830 4.210 9.003 1.00 0.00 H new ATOM 316 N MET A 26 5.852 1.571 6.275 1.00 0.00 N ATOM 317 CA MET A 26 4.697 0.739 6.593 1.00 0.00 C ATOM 318 C MET A 26 5.135 -0.581 7.219 1.00 0.00 C ATOM 319 O MET A 26 6.287 -0.993 7.081 1.00 0.00 O ATOM 320 CB MET A 26 3.872 0.470 5.333 1.00 0.00 C ATOM 321 CG MET A 26 4.711 0.362 4.069 1.00 0.00 C ATOM 322 SD MET A 26 3.713 0.408 2.568 1.00 0.00 S ATOM 323 CE MET A 26 4.695 -0.620 1.478 1.00 0.00 C ATOM 0 H MET A 26 6.716 1.052 6.116 1.00 0.00 H new ATOM 0 HA MET A 26 4.081 1.277 7.314 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.310 -0.455 5.467 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.143 1.271 5.208 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.433 1.178 4.046 1.00 0.00 H new ATOM 0 HG3 MET A 26 5.281 -0.567 4.094 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.048 -1.081 0.732 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.446 -0.007 0.979 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.190 -1.398 2.059 1.00 0.00 H new ATOM 333 N ALA A 27 4.209 -1.241 7.908 1.00 0.00 N ATOM 334 CA ALA A 27 4.500 -2.515 8.553 1.00 0.00 C ATOM 335 C ALA A 27 3.880 -3.675 7.782 1.00 0.00 C ATOM 336 O ALA A 27 2.748 -3.583 7.309 1.00 0.00 O ATOM 337 CB ALA A 27 3.997 -2.505 9.990 1.00 0.00 C ATOM 0 H ALA A 27 3.251 -0.914 8.033 1.00 0.00 H new ATOM 0 HA ALA A 27 5.581 -2.653 8.558 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.221 -3.462 10.460 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.490 -1.705 10.543 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.920 -2.340 9.997 1.00 0.00 H new ATOM 343 N GLU A 28 4.630 -4.766 7.659 1.00 0.00 N ATOM 344 CA GLU A 28 4.153 -5.943 6.942 1.00 0.00 C ATOM 345 C GLU A 28 2.770 -6.356 7.436 1.00 0.00 C ATOM 346 O GLU A 28 2.581 -6.646 8.616 1.00 0.00 O ATOM 347 CB GLU A 28 5.136 -7.104 7.113 1.00 0.00 C ATOM 348 CG GLU A 28 5.155 -8.063 5.936 1.00 0.00 C ATOM 349 CD GLU A 28 6.081 -9.243 6.159 1.00 0.00 C ATOM 350 OE1 GLU A 28 7.294 -9.104 5.898 1.00 0.00 O ATOM 351 OE2 GLU A 28 5.591 -10.306 6.596 1.00 0.00 O ATOM 0 H GLU A 28 5.569 -4.859 8.046 1.00 0.00 H new ATOM 0 HA GLU A 28 4.082 -5.690 5.884 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.138 -6.702 7.259 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.879 -7.656 8.017 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.144 -8.429 5.754 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.466 -7.526 5.040 1.00 0.00 H new ATOM 358 N GLY A 29 1.805 -6.380 6.521 1.00 0.00 N ATOM 359 CA GLY A 29 0.451 -6.758 6.881 1.00 0.00 C ATOM 360 C GLY A 29 -0.301 -5.636 7.569 1.00 0.00 C ATOM 361 O GLY A 29 -1.223 -5.883 8.346 1.00 0.00 O ATOM 0 H GLY A 29 1.937 -6.144 5.537 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.090 -7.057 5.983 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.482 -7.627 7.538 1.00 0.00 H new ATOM 365 N GLU A 30 0.094 -4.399 7.285 1.00 0.00 N ATOM 366 CA GLU A 30 -0.548 -3.235 7.884 1.00 0.00 C ATOM 367 C GLU A 30 -1.603 -2.653 6.948 1.00 0.00 C ATOM 368 O GLU A 30 -1.379 -2.530 5.744 1.00 0.00 O ATOM 369 CB GLU A 30 0.495 -2.168 8.222 1.00 0.00 C ATOM 370 CG GLU A 30 -0.075 -0.978 8.978 1.00 0.00 C ATOM 371 CD GLU A 30 -0.742 -1.379 10.279 1.00 0.00 C ATOM 372 OE1 GLU A 30 -1.880 -1.891 10.230 1.00 0.00 O ATOM 373 OE2 GLU A 30 -0.126 -1.180 11.347 1.00 0.00 O ATOM 0 H GLU A 30 0.856 -4.177 6.644 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.040 -3.556 8.802 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.287 -2.622 8.819 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.954 -1.815 7.299 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.725 -0.268 9.188 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.799 -0.464 8.346 1.00 0.00 H new ATOM 380 N ASP A 31 -2.753 -2.298 7.511 1.00 0.00 N ATOM 381 CA ASP A 31 -3.843 -1.728 6.727 1.00 0.00 C ATOM 382 C ASP A 31 -3.563 -0.268 6.388 1.00 0.00 C ATOM 383 O ASP A 31 -3.105 0.501 7.235 1.00 0.00 O ATOM 384 CB ASP A 31 -5.163 -1.843 7.492 1.00 0.00 C ATOM 385 CG ASP A 31 -6.369 -1.622 6.601 1.00 0.00 C ATOM 386 OD1 ASP A 31 -6.531 -2.380 5.621 1.00 0.00 O ATOM 387 OD2 ASP A 31 -7.152 -0.692 6.883 1.00 0.00 O ATOM 0 H ASP A 31 -2.954 -2.395 8.506 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.921 -2.289 5.796 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.229 -2.830 7.950 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -5.175 -1.114 8.302 1.00 0.00 H new ATOM 392 N LEU A 32 -3.841 0.109 5.145 1.00 0.00 N ATOM 393 CA LEU A 32 -3.618 1.478 4.692 1.00 0.00 C ATOM 394 C LEU A 32 -4.859 2.031 3.998 1.00 0.00 C ATOM 395 O LEU A 32 -5.791 1.289 3.689 1.00 0.00 O ATOM 396 CB LEU A 32 -2.420 1.534 3.742 1.00 0.00 C ATOM 397 CG LEU A 32 -1.110 0.958 4.280 1.00 0.00 C ATOM 398 CD1 LEU A 32 -0.135 0.696 3.142 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.495 1.900 5.305 1.00 0.00 C ATOM 0 H LEU A 32 -4.221 -0.514 4.433 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.409 2.094 5.567 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.681 0.999 2.829 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.250 2.574 3.465 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.327 0.009 4.771 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.792 0.286 3.544 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.574 -0.016 2.444 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.077 1.630 2.622 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.437 1.474 5.677 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.292 2.864 4.838 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -1.188 2.038 6.135 1.00 0.00 H new ATOM 411 N SER A 33 -4.861 3.337 3.754 1.00 0.00 N ATOM 412 CA SER A 33 -5.988 3.990 3.098 1.00 0.00 C ATOM 413 C SER A 33 -5.577 4.544 1.737 1.00 0.00 C ATOM 414 O SER A 33 -4.972 5.613 1.645 1.00 0.00 O ATOM 415 CB SER A 33 -6.533 5.118 3.976 1.00 0.00 C ATOM 416 OG SER A 33 -7.427 4.615 4.954 1.00 0.00 O ATOM 0 H SER A 33 -4.095 3.964 4.000 1.00 0.00 H new ATOM 0 HA SER A 33 -6.770 3.246 2.948 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.707 5.634 4.465 1.00 0.00 H new ATOM 0 HB3 SER A 33 -7.045 5.853 3.354 1.00 0.00 H new ATOM 0 HG SER A 33 -7.760 5.355 5.504 1.00 0.00 H new ATOM 422 N LEU A 34 -5.909 3.809 0.681 1.00 0.00 N ATOM 423 CA LEU A 34 -5.576 4.224 -0.677 1.00 0.00 C ATOM 424 C LEU A 34 -6.045 5.652 -0.940 1.00 0.00 C ATOM 425 O LEU A 34 -7.227 5.963 -0.796 1.00 0.00 O ATOM 426 CB LEU A 34 -6.208 3.272 -1.693 1.00 0.00 C ATOM 427 CG LEU A 34 -5.586 3.270 -3.089 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.484 4.688 -3.630 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.215 2.609 -3.062 1.00 0.00 C ATOM 0 H LEU A 34 -6.409 2.922 0.740 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.492 4.191 -0.785 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.156 2.259 -1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.264 3.524 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.232 2.695 -3.752 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -5.039 4.667 -4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.480 5.128 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.860 5.287 -2.966 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.788 2.617 -4.065 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.560 3.157 -2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.314 1.580 -2.718 1.00 0.00 H new ATOM 441 N MET A 35 -5.111 6.514 -1.328 1.00 0.00 N ATOM 442 CA MET A 35 -5.431 7.908 -1.615 1.00 0.00 C ATOM 443 C MET A 35 -5.380 8.179 -3.115 1.00 0.00 C ATOM 444 O MET A 35 -6.376 8.581 -3.716 1.00 0.00 O ATOM 445 CB MET A 35 -4.460 8.837 -0.883 1.00 0.00 C ATOM 446 CG MET A 35 -4.729 8.943 0.609 1.00 0.00 C ATOM 447 SD MET A 35 -6.241 9.852 0.979 1.00 0.00 S ATOM 448 CE MET A 35 -5.623 11.532 1.034 1.00 0.00 C ATOM 0 H MET A 35 -4.128 6.273 -1.451 1.00 0.00 H new ATOM 0 HA MET A 35 -6.444 8.103 -1.263 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.442 8.479 -1.036 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.518 9.831 -1.326 1.00 0.00 H new ATOM 0 HG2 MET A 35 -4.799 7.942 1.034 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.886 9.436 1.092 1.00 0.00 H new ATOM 0 HE1 MET A 35 -6.444 12.215 1.254 1.00 0.00 H new ATOM 0 HE2 MET A 35 -4.864 11.615 1.812 1.00 0.00 H new ATOM 0 HE3 MET A 35 -5.185 11.790 0.070 1.00 0.00 H new ATOM 458 N GLU A 36 -4.213 7.958 -3.713 1.00 0.00 N ATOM 459 CA GLU A 36 -4.034 8.180 -5.143 1.00 0.00 C ATOM 460 C GLU A 36 -3.652 6.884 -5.852 1.00 0.00 C ATOM 461 O GLU A 36 -2.727 6.187 -5.436 1.00 0.00 O ATOM 462 CB GLU A 36 -2.960 9.243 -5.386 1.00 0.00 C ATOM 463 CG GLU A 36 -3.128 9.989 -6.699 1.00 0.00 C ATOM 464 CD GLU A 36 -4.050 11.186 -6.576 1.00 0.00 C ATOM 465 OE1 GLU A 36 -4.954 11.154 -5.715 1.00 0.00 O ATOM 466 OE2 GLU A 36 -3.866 12.156 -7.341 1.00 0.00 O ATOM 0 H GLU A 36 -3.378 7.626 -3.230 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.982 8.531 -5.551 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.978 9.960 -4.565 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.980 8.767 -5.371 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.152 10.322 -7.051 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.523 9.307 -7.452 1.00 0.00 H new ATOM 473 N GLU A 37 -4.372 6.568 -6.924 1.00 0.00 N ATOM 474 CA GLU A 37 -4.109 5.355 -7.689 1.00 0.00 C ATOM 475 C GLU A 37 -2.808 5.480 -8.477 1.00 0.00 C ATOM 476 O GLU A 37 -2.309 6.583 -8.702 1.00 0.00 O ATOM 477 CB GLU A 37 -5.270 5.066 -8.644 1.00 0.00 C ATOM 478 CG GLU A 37 -6.604 5.610 -8.161 1.00 0.00 C ATOM 479 CD GLU A 37 -7.785 4.955 -8.851 1.00 0.00 C ATOM 480 OE1 GLU A 37 -8.055 5.301 -10.020 1.00 0.00 O ATOM 481 OE2 GLU A 37 -8.438 4.097 -8.222 1.00 0.00 O ATOM 0 H GLU A 37 -5.141 7.135 -7.282 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.010 4.527 -6.987 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.043 5.497 -9.619 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.355 3.988 -8.783 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -6.686 5.457 -7.085 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.638 6.686 -8.334 1.00 0.00 H new ATOM 488 N ASP A 38 -2.263 4.342 -8.892 1.00 0.00 N ATOM 489 CA ASP A 38 -1.021 4.322 -9.655 1.00 0.00 C ATOM 490 C ASP A 38 -1.274 3.892 -11.096 1.00 0.00 C ATOM 491 O ASP A 38 -1.708 2.769 -11.353 1.00 0.00 O ATOM 492 CB ASP A 38 -0.009 3.381 -8.999 1.00 0.00 C ATOM 493 CG ASP A 38 -0.107 1.965 -9.532 1.00 0.00 C ATOM 494 OD1 ASP A 38 -1.162 1.326 -9.332 1.00 0.00 O ATOM 495 OD2 ASP A 38 0.872 1.495 -10.149 1.00 0.00 O ATOM 0 H ASP A 38 -2.662 3.421 -8.713 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.613 5.333 -9.663 1.00 0.00 H new ATOM 0 HB2 ASP A 38 0.999 3.761 -9.168 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -0.170 3.373 -7.921 1.00 0.00 H new ATOM 500 N LYS A 39 -1.002 4.793 -12.034 1.00 0.00 N ATOM 501 CA LYS A 39 -1.200 4.508 -13.450 1.00 0.00 C ATOM 502 C LYS A 39 0.138 4.335 -14.162 1.00 0.00 C ATOM 503 O LYS A 39 0.803 5.313 -14.501 1.00 0.00 O ATOM 504 CB LYS A 39 -1.999 5.634 -14.111 1.00 0.00 C ATOM 505 CG LYS A 39 -3.453 5.685 -13.673 1.00 0.00 C ATOM 506 CD LYS A 39 -4.304 4.691 -14.446 1.00 0.00 C ATOM 507 CE LYS A 39 -5.626 4.424 -13.743 1.00 0.00 C ATOM 508 NZ LYS A 39 -6.648 5.456 -14.073 1.00 0.00 N ATOM 0 H LYS A 39 -0.643 5.728 -11.839 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.759 3.576 -13.533 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.525 6.588 -13.881 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.958 5.511 -15.193 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.520 5.471 -12.606 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.843 6.692 -13.821 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.495 5.076 -15.448 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.757 3.755 -14.562 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.998 3.440 -14.030 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.466 4.403 -12.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.534 5.239 -13.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.305 6.392 -13.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.819 5.459 -15.099 1.00 0.00 H new ATOM 522 N GLY A 40 0.526 3.084 -14.388 1.00 0.00 N ATOM 523 CA GLY A 40 1.782 2.806 -15.060 1.00 0.00 C ATOM 524 C GLY A 40 2.947 3.555 -14.444 1.00 0.00 C ATOM 525 O GLY A 40 3.940 3.834 -15.117 1.00 0.00 O ATOM 0 H GLY A 40 -0.007 2.258 -14.118 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.982 1.735 -15.022 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.695 3.077 -16.112 1.00 0.00 H new ATOM 529 N ASP A 41 2.826 3.882 -13.162 1.00 0.00 N ATOM 530 CA ASP A 41 3.878 4.604 -12.455 1.00 0.00 C ATOM 531 C ASP A 41 4.538 3.714 -11.408 1.00 0.00 C ATOM 532 O ASP A 41 5.741 3.810 -11.165 1.00 0.00 O ATOM 533 CB ASP A 41 3.307 5.858 -11.791 1.00 0.00 C ATOM 534 CG ASP A 41 2.263 6.544 -12.650 1.00 0.00 C ATOM 535 OD1 ASP A 41 2.583 6.898 -13.803 1.00 0.00 O ATOM 536 OD2 ASP A 41 1.125 6.727 -12.168 1.00 0.00 O ATOM 0 H ASP A 41 2.011 3.659 -12.591 1.00 0.00 H new ATOM 0 HA ASP A 41 4.634 4.900 -13.182 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.864 5.588 -10.832 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.118 6.556 -11.583 1.00 0.00 H new ATOM 541 N GLY A 42 3.743 2.847 -10.788 1.00 0.00 N ATOM 542 CA GLY A 42 4.267 1.953 -9.772 1.00 0.00 C ATOM 543 C GLY A 42 4.309 2.596 -8.400 1.00 0.00 C ATOM 544 O GLY A 42 4.818 2.005 -7.447 1.00 0.00 O ATOM 0 H GLY A 42 2.745 2.748 -10.972 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.651 1.055 -9.730 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.272 1.638 -10.053 1.00 0.00 H new ATOM 548 N TRP A 43 3.776 3.808 -8.300 1.00 0.00 N ATOM 549 CA TRP A 43 3.757 4.531 -7.034 1.00 0.00 C ATOM 550 C TRP A 43 2.326 4.827 -6.598 1.00 0.00 C ATOM 551 O TRP A 43 1.584 5.520 -7.295 1.00 0.00 O ATOM 552 CB TRP A 43 4.546 5.836 -7.156 1.00 0.00 C ATOM 553 CG TRP A 43 6.023 5.626 -7.301 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.765 5.779 -8.437 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.935 5.222 -6.275 1.00 0.00 C ATOM 556 NE1 TRP A 43 8.084 5.495 -8.179 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.215 5.151 -6.859 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.797 4.915 -4.918 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.345 4.785 -6.133 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.919 4.551 -4.200 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.180 4.490 -4.808 1.00 0.00 C ATOM 0 H TRP A 43 3.352 4.310 -9.080 1.00 0.00 H new ATOM 0 HA TRP A 43 4.225 3.901 -6.277 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.179 6.395 -8.017 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.358 6.449 -6.275 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.373 6.079 -9.397 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.843 5.534 -8.860 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.830 4.962 -4.440 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.318 4.736 -6.600 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.823 4.309 -3.152 1.00 0.00 H new ATOM 0 HH2 TRP A 43 10.039 4.204 -4.218 1.00 0.00 H new ATOM 572 N THR A 44 1.943 4.298 -5.440 1.00 0.00 N ATOM 573 CA THR A 44 0.601 4.505 -4.911 1.00 0.00 C ATOM 574 C THR A 44 0.641 5.264 -3.590 1.00 0.00 C ATOM 575 O THR A 44 1.369 4.891 -2.671 1.00 0.00 O ATOM 576 CB THR A 44 -0.132 3.166 -4.699 1.00 0.00 C ATOM 577 OG1 THR A 44 -0.067 2.378 -5.893 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.586 3.400 -4.318 1.00 0.00 C ATOM 0 H THR A 44 2.544 3.723 -4.850 1.00 0.00 H new ATOM 0 HA THR A 44 0.058 5.095 -5.649 1.00 0.00 H new ATOM 0 HB THR A 44 0.359 2.633 -3.885 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.863 1.809 -5.953 1.00 0.00 H new ATOM 0 HG21 THR A 44 -2.083 2.441 -4.174 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.632 3.975 -3.393 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.086 3.952 -5.114 1.00 0.00 H new ATOM 586 N ARG A 45 -0.147 6.331 -3.502 1.00 0.00 N ATOM 587 CA ARG A 45 -0.201 7.143 -2.292 1.00 0.00 C ATOM 588 C ARG A 45 -1.242 6.598 -1.318 1.00 0.00 C ATOM 589 O ARG A 45 -2.426 6.512 -1.642 1.00 0.00 O ATOM 590 CB ARG A 45 -0.526 8.596 -2.642 1.00 0.00 C ATOM 591 CG ARG A 45 -0.284 9.567 -1.498 1.00 0.00 C ATOM 592 CD ARG A 45 0.074 10.953 -2.010 1.00 0.00 C ATOM 593 NE ARG A 45 -0.291 11.999 -1.058 1.00 0.00 N ATOM 594 CZ ARG A 45 -0.440 13.277 -1.391 1.00 0.00 C ATOM 595 NH1 ARG A 45 -0.256 13.664 -2.645 1.00 0.00 N ATOM 596 NH2 ARG A 45 -0.774 14.169 -0.468 1.00 0.00 N ATOM 0 H ARG A 45 -0.756 6.653 -4.254 1.00 0.00 H new ATOM 0 HA ARG A 45 0.777 7.102 -1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.078 8.898 -3.498 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.570 8.662 -2.949 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.177 9.627 -0.876 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.521 9.192 -0.866 1.00 0.00 H new ATOM 0 HD2 ARG A 45 1.145 11.001 -2.208 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.434 11.132 -2.958 1.00 0.00 H new ATOM 0 HE ARG A 45 -0.440 11.734 -0.084 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.001 12.980 -3.357 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.371 14.645 -2.898 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.917 13.874 0.498 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.888 15.150 -0.724 1.00 0.00 H new ATOM 610 N VAL A 46 -0.791 6.231 -0.122 1.00 0.00 N ATOM 611 CA VAL A 46 -1.682 5.696 0.900 1.00 0.00 C ATOM 612 C VAL A 46 -1.661 6.561 2.155 1.00 0.00 C ATOM 613 O VAL A 46 -0.733 7.341 2.368 1.00 0.00 O ATOM 614 CB VAL A 46 -1.300 4.252 1.277 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.329 3.353 0.051 1.00 0.00 C ATOM 616 CG2 VAL A 46 0.070 4.220 1.939 1.00 0.00 C ATOM 0 H VAL A 46 0.186 6.295 0.162 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.687 5.699 0.478 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.033 3.876 1.990 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.056 2.337 0.338 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.332 3.353 -0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.620 3.724 -0.689 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.325 3.193 2.199 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.816 4.616 1.250 1.00 0.00 H new ATOM 0 HG23 VAL A 46 0.052 4.829 2.843 1.00 0.00 H new ATOM 626 N ARG A 47 -2.691 6.417 2.983 1.00 0.00 N ATOM 627 CA ARG A 47 -2.791 7.186 4.218 1.00 0.00 C ATOM 628 C ARG A 47 -2.807 6.263 5.433 1.00 0.00 C ATOM 629 O ARG A 47 -3.360 5.164 5.383 1.00 0.00 O ATOM 630 CB ARG A 47 -4.053 8.050 4.204 1.00 0.00 C ATOM 631 CG ARG A 47 -4.234 8.883 5.462 1.00 0.00 C ATOM 632 CD ARG A 47 -5.653 9.418 5.577 1.00 0.00 C ATOM 633 NE ARG A 47 -6.551 8.457 6.210 1.00 0.00 N ATOM 634 CZ ARG A 47 -7.875 8.562 6.187 1.00 0.00 C ATOM 635 NH1 ARG A 47 -8.452 9.582 5.565 1.00 0.00 N ATOM 636 NH2 ARG A 47 -8.626 7.646 6.786 1.00 0.00 N ATOM 0 H ARG A 47 -3.467 5.776 2.821 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.916 7.833 4.286 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -4.019 8.714 3.340 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.923 7.406 4.077 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -4.000 8.277 6.337 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -3.530 9.715 5.453 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.646 10.342 6.155 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -6.029 9.665 4.584 1.00 0.00 H new ATOM 0 HE ARG A 47 -6.139 7.661 6.697 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.879 10.288 5.103 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -9.469 9.660 5.549 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -8.187 6.860 7.265 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -9.643 7.728 6.767 1.00 0.00 H new ATOM 650 N ARG A 48 -2.196 6.717 6.522 1.00 0.00 N ATOM 651 CA ARG A 48 -2.138 5.932 7.749 1.00 0.00 C ATOM 652 C ARG A 48 -3.072 6.510 8.809 1.00 0.00 C ATOM 653 O ARG A 48 -3.001 7.695 9.136 1.00 0.00 O ATOM 654 CB ARG A 48 -0.706 5.888 8.285 1.00 0.00 C ATOM 655 CG ARG A 48 0.136 4.775 7.683 1.00 0.00 C ATOM 656 CD ARG A 48 1.621 5.089 7.774 1.00 0.00 C ATOM 657 NE ARG A 48 2.141 4.884 9.123 1.00 0.00 N ATOM 658 CZ ARG A 48 2.445 3.691 9.621 1.00 0.00 C ATOM 659 NH1 ARG A 48 2.282 2.600 8.884 1.00 0.00 N ATOM 660 NH2 ARG A 48 2.914 3.586 10.858 1.00 0.00 N ATOM 0 H ARG A 48 -1.734 7.625 6.580 1.00 0.00 H new ATOM 0 HA ARG A 48 -2.463 4.918 7.517 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -0.223 6.845 8.087 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.736 5.764 9.368 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -0.072 3.839 8.202 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.143 4.630 6.639 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.169 4.458 7.074 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.792 6.122 7.472 1.00 0.00 H new ATOM 0 HE ARG A 48 2.278 5.703 9.716 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.922 2.676 7.933 1.00 0.00 H new ATOM 0 HH12 ARG A 48 2.516 1.685 9.269 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.041 4.422 11.428 1.00 0.00 H new ATOM 0 HH22 ARG A 48 3.147 2.669 11.239 1.00 0.00 H new ATOM 725 N GLU A 53 1.270 10.133 5.479 1.00 0.00 N ATOM 726 CA GLU A 53 1.035 9.730 4.097 1.00 0.00 C ATOM 727 C GLU A 53 2.307 9.873 3.266 1.00 0.00 C ATOM 728 O GLU A 53 3.185 10.672 3.586 1.00 0.00 O ATOM 729 CB GLU A 53 -0.086 10.570 3.481 1.00 0.00 C ATOM 730 CG GLU A 53 0.184 12.064 3.514 1.00 0.00 C ATOM 731 CD GLU A 53 -1.089 12.886 3.585 1.00 0.00 C ATOM 732 OE1 GLU A 53 -2.147 12.379 3.158 1.00 0.00 O ATOM 733 OE2 GLU A 53 -1.026 14.036 4.066 1.00 0.00 O ATOM 0 HA GLU A 53 0.736 8.682 4.097 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.235 10.259 2.447 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.015 10.366 4.012 1.00 0.00 H new ATOM 0 HG2 GLU A 53 0.811 12.297 4.375 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.746 12.348 2.624 1.00 0.00 H new ATOM 740 N GLY A 54 2.398 9.089 2.195 1.00 0.00 N ATOM 741 CA GLY A 54 3.565 9.142 1.334 1.00 0.00 C ATOM 742 C GLY A 54 3.417 8.271 0.103 1.00 0.00 C ATOM 743 O GLY A 54 2.378 7.643 -0.101 1.00 0.00 O ATOM 0 H GLY A 54 1.684 8.419 1.909 1.00 0.00 H new ATOM 0 HA2 GLY A 54 3.740 10.173 1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.443 8.824 1.897 1.00 0.00 H new ATOM 747 N TYR A 55 4.458 8.234 -0.722 1.00 0.00 N ATOM 748 CA TYR A 55 4.438 7.437 -1.943 1.00 0.00 C ATOM 749 C TYR A 55 5.112 6.086 -1.723 1.00 0.00 C ATOM 750 O TYR A 55 6.327 6.007 -1.544 1.00 0.00 O ATOM 751 CB TYR A 55 5.134 8.188 -3.079 1.00 0.00 C ATOM 752 CG TYR A 55 4.289 9.284 -3.688 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.276 8.986 -4.591 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.505 10.617 -3.361 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.502 9.985 -5.150 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.735 11.622 -3.914 1.00 0.00 C ATOM 757 CZ TYR A 55 2.735 11.300 -4.808 1.00 0.00 C ATOM 758 OH TYR A 55 1.967 12.298 -5.363 1.00 0.00 O ATOM 0 H TYR A 55 5.326 8.747 -0.567 1.00 0.00 H new ATOM 0 HA TYR A 55 3.397 7.263 -2.216 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.060 8.622 -2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.409 7.477 -3.858 1.00 0.00 H new ATOM 0 HD1 TYR A 55 3.090 7.957 -4.860 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.288 10.872 -2.663 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.719 9.737 -5.851 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.915 12.653 -3.648 1.00 0.00 H new ATOM 0 HH TYR A 55 2.259 13.167 -5.016 1.00 0.00 H new ATOM 768 N VAL A 56 4.312 5.024 -1.737 1.00 0.00 N ATOM 769 CA VAL A 56 4.830 3.675 -1.541 1.00 0.00 C ATOM 770 C VAL A 56 4.718 2.852 -2.819 1.00 0.00 C ATOM 771 O VAL A 56 3.836 3.068 -3.651 1.00 0.00 O ATOM 772 CB VAL A 56 4.083 2.947 -0.407 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.134 3.762 0.876 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.644 2.664 -0.813 1.00 0.00 C ATOM 0 H VAL A 56 3.303 5.072 -1.882 1.00 0.00 H new ATOM 0 HA VAL A 56 5.881 3.775 -1.269 1.00 0.00 H new ATOM 0 HB VAL A 56 4.578 1.994 -0.222 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.601 3.232 1.665 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.172 3.907 1.174 1.00 0.00 H new ATOM 0 HG13 VAL A 56 3.665 4.732 0.710 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.131 2.149 -0.000 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.135 3.604 -1.026 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.634 2.036 -1.704 1.00 0.00 H new ATOM 784 N PRO A 57 5.632 1.884 -2.982 1.00 0.00 N ATOM 785 CA PRO A 57 5.656 1.008 -4.156 1.00 0.00 C ATOM 786 C PRO A 57 4.481 0.037 -4.180 1.00 0.00 C ATOM 787 O PRO A 57 4.330 -0.794 -3.284 1.00 0.00 O ATOM 788 CB PRO A 57 6.976 0.247 -4.004 1.00 0.00 C ATOM 789 CG PRO A 57 7.257 0.265 -2.541 1.00 0.00 C ATOM 790 CD PRO A 57 6.712 1.570 -2.031 1.00 0.00 C ATOM 0 HA PRO A 57 5.577 1.571 -5.086 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.890 -0.773 -4.378 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.777 0.727 -4.567 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.781 -0.579 -2.042 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.327 0.187 -2.348 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.336 1.478 -1.012 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.476 2.347 -2.020 1.00 0.00 H new ATOM 798 N THR A 58 3.649 0.146 -5.211 1.00 0.00 N ATOM 799 CA THR A 58 2.487 -0.722 -5.351 1.00 0.00 C ATOM 800 C THR A 58 2.863 -2.184 -5.140 1.00 0.00 C ATOM 801 O THR A 58 2.091 -2.958 -4.575 1.00 0.00 O ATOM 802 CB THR A 58 1.833 -0.567 -6.737 1.00 0.00 C ATOM 803 OG1 THR A 58 1.989 0.778 -7.204 1.00 0.00 O ATOM 804 CG2 THR A 58 0.355 -0.922 -6.682 1.00 0.00 C ATOM 0 H THR A 58 3.759 0.828 -5.962 1.00 0.00 H new ATOM 0 HA THR A 58 1.773 -0.419 -4.585 1.00 0.00 H new ATOM 0 HB THR A 58 2.328 -1.251 -7.426 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.312 1.350 -6.786 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.084 -0.805 -7.673 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.241 -1.955 -6.354 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.152 -0.261 -5.979 1.00 0.00 H new ATOM 812 N SER A 59 4.055 -2.555 -5.596 1.00 0.00 N ATOM 813 CA SER A 59 4.533 -3.926 -5.460 1.00 0.00 C ATOM 814 C SER A 59 4.421 -4.399 -4.013 1.00 0.00 C ATOM 815 O SER A 59 4.184 -5.578 -3.751 1.00 0.00 O ATOM 816 CB SER A 59 5.985 -4.032 -5.931 1.00 0.00 C ATOM 817 OG SER A 59 6.111 -3.633 -7.285 1.00 0.00 O ATOM 0 H SER A 59 4.708 -1.925 -6.063 1.00 0.00 H new ATOM 0 HA SER A 59 3.908 -4.566 -6.084 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.621 -3.407 -5.304 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.334 -5.058 -5.817 1.00 0.00 H new ATOM 0 HG SER A 59 7.048 -3.708 -7.562 1.00 0.00 H new ATOM 823 N TYR A 60 4.593 -3.470 -3.079 1.00 0.00 N ATOM 824 CA TYR A 60 4.514 -3.791 -1.659 1.00 0.00 C ATOM 825 C TYR A 60 3.102 -3.562 -1.127 1.00 0.00 C ATOM 826 O TYR A 60 2.904 -3.357 0.072 1.00 0.00 O ATOM 827 CB TYR A 60 5.513 -2.946 -0.867 1.00 0.00 C ATOM 828 CG TYR A 60 6.955 -3.340 -1.097 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.471 -3.444 -2.383 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.800 -3.610 -0.028 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.787 -3.804 -2.597 1.00 0.00 C ATOM 832 CE2 TYR A 60 9.118 -3.969 -0.233 1.00 0.00 C ATOM 833 CZ TYR A 60 9.607 -4.065 -1.519 1.00 0.00 C ATOM 834 OH TYR A 60 10.919 -4.425 -1.728 1.00 0.00 O ATOM 0 H TYR A 60 4.788 -2.489 -3.280 1.00 0.00 H new ATOM 0 HA TYR A 60 4.763 -4.845 -1.536 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.384 -1.898 -1.137 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.287 -3.032 0.196 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.832 -3.240 -3.229 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.420 -3.538 0.980 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.172 -3.881 -3.603 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.762 -4.173 0.609 1.00 0.00 H new ATOM 0 HH TYR A 60 11.359 -4.572 -0.865 1.00 0.00 H new ATOM 844 N LEU A 61 2.125 -3.599 -2.025 1.00 0.00 N ATOM 845 CA LEU A 61 0.731 -3.396 -1.648 1.00 0.00 C ATOM 846 C LEU A 61 -0.141 -4.544 -2.148 1.00 0.00 C ATOM 847 O LEU A 61 -0.132 -4.872 -3.335 1.00 0.00 O ATOM 848 CB LEU A 61 0.218 -2.069 -2.209 1.00 0.00 C ATOM 849 CG LEU A 61 0.861 -0.805 -1.637 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.200 0.438 -2.213 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.774 -0.803 -0.118 1.00 0.00 C ATOM 0 H LEU A 61 2.272 -3.768 -3.020 1.00 0.00 H new ATOM 0 HA LEU A 61 0.675 -3.369 -0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.368 -2.072 -3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.857 -2.016 -2.036 1.00 0.00 H new ATOM 0 HG LEU A 61 1.913 -0.796 -1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 61 0.671 1.328 -1.794 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.315 0.442 -3.297 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.860 0.436 -1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.237 0.104 0.272 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.272 -0.837 0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.295 -1.675 0.277 1.00 0.00 H new ATOM 863 N ARG A 62 -0.895 -5.148 -1.236 1.00 0.00 N ATOM 864 CA ARG A 62 -1.774 -6.258 -1.585 1.00 0.00 C ATOM 865 C ARG A 62 -3.233 -5.900 -1.320 1.00 0.00 C ATOM 866 O ARG A 62 -3.682 -5.884 -0.174 1.00 0.00 O ATOM 867 CB ARG A 62 -1.392 -7.508 -0.789 1.00 0.00 C ATOM 868 CG ARG A 62 -2.367 -8.661 -0.961 1.00 0.00 C ATOM 869 CD ARG A 62 -1.716 -9.995 -0.635 1.00 0.00 C ATOM 870 NE ARG A 62 -2.688 -11.085 -0.597 1.00 0.00 N ATOM 871 CZ ARG A 62 -3.491 -11.317 0.435 1.00 0.00 C ATOM 872 NH1 ARG A 62 -3.439 -10.540 1.508 1.00 0.00 N ATOM 873 NH2 ARG A 62 -4.350 -12.328 0.395 1.00 0.00 N ATOM 0 H ARG A 62 -0.915 -4.888 -0.250 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.655 -6.462 -2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.398 -7.835 -1.096 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.330 -7.250 0.268 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.230 -8.508 -0.313 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.737 -8.676 -1.986 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -0.952 -10.217 -1.380 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -1.211 -9.926 0.329 1.00 0.00 H new ATOM 0 HE ARG A 62 -2.753 -11.701 -1.407 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -2.781 -9.761 1.542 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -4.057 -10.721 2.299 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -4.394 -12.928 -0.429 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -4.966 -12.505 1.188 1.00 0.00 H new ATOM 887 N VAL A 63 -3.970 -5.612 -2.389 1.00 0.00 N ATOM 888 CA VAL A 63 -5.378 -5.255 -2.273 1.00 0.00 C ATOM 889 C VAL A 63 -6.114 -6.214 -1.344 1.00 0.00 C ATOM 890 O VAL A 63 -6.165 -7.419 -1.591 1.00 0.00 O ATOM 891 CB VAL A 63 -6.073 -5.256 -3.648 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.553 -4.938 -3.499 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.398 -4.266 -4.586 1.00 0.00 C ATOM 0 H VAL A 63 -3.614 -5.619 -3.345 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.415 -4.249 -1.856 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.982 -6.252 -4.081 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.027 -4.943 -4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.024 -5.689 -2.864 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.670 -3.954 -3.045 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.901 -4.279 -5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.456 -3.264 -4.161 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.352 -4.544 -4.718 1.00 0.00 H new