USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 221 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 Single : A 1 THR N :NH3+ -162:sc= -0.172 (180deg=-1.21!) USER MOD Single : A 1 THR OG1 : rot -4:sc= 0.815 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -42:sc= 0.714 USER MOD Single : A 6 HIS : no HD1:sc= -0.0146 X(o=-0.015,f=-0.13) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.024 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0.089) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0619 X(o=-0.062,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -27.682 27.195 4.080 1.00 0.00 N ATOM 2 CA THR A 1 -28.701 26.194 3.811 1.00 0.00 C ATOM 3 C THR A 1 -29.064 25.443 5.094 1.00 0.00 C ATOM 4 O THR A 1 -28.309 24.586 5.550 1.00 0.00 O ATOM 5 CB THR A 1 -28.183 25.280 2.699 1.00 0.00 C ATOM 6 OG1 THR A 1 -27.257 24.421 3.358 1.00 0.00 O ATOM 7 CG2 THR A 1 -27.331 26.030 1.673 1.00 0.00 C ATOM 0 H1 THR A 1 -27.662 27.887 3.304 1.00 0.00 H new ATOM 0 H2 THR A 1 -27.900 27.682 4.973 1.00 0.00 H new ATOM 0 H3 THR A 1 -26.753 26.733 4.156 1.00 0.00 H new ATOM 0 HA THR A 1 -29.627 26.655 3.469 1.00 0.00 H new ATOM 0 HB THR A 1 -29.027 24.809 2.195 1.00 0.00 H new ATOM 0 HG1 THR A 1 -27.161 24.699 4.293 1.00 0.00 H new ATOM 0 HG21 THR A 1 -26.989 25.335 0.906 1.00 0.00 H new ATOM 0 HG22 THR A 1 -27.927 26.816 1.210 1.00 0.00 H new ATOM 0 HG23 THR A 1 -26.469 26.474 2.171 1.00 0.00 H new ATOM 15 N SER A 2 -30.219 25.794 5.640 1.00 0.00 N ATOM 16 CA SER A 2 -30.691 25.165 6.862 1.00 0.00 C ATOM 17 C SER A 2 -31.941 24.332 6.572 1.00 0.00 C ATOM 18 O SER A 2 -32.335 23.494 7.382 1.00 0.00 O ATOM 19 CB SER A 2 -30.986 26.208 7.941 1.00 0.00 C ATOM 20 OG SER A 2 -30.324 25.911 9.167 1.00 0.00 O ATOM 0 H SER A 2 -30.842 26.506 5.259 1.00 0.00 H new ATOM 0 HA SER A 2 -29.904 24.510 7.235 1.00 0.00 H new ATOM 0 HB2 SER A 2 -30.674 27.191 7.589 1.00 0.00 H new ATOM 0 HB3 SER A 2 -32.061 26.258 8.113 1.00 0.00 H new ATOM 0 HG SER A 2 -30.537 26.601 9.829 1.00 0.00 H new ATOM 26 N SER A 3 -32.531 24.592 5.415 1.00 0.00 N ATOM 27 CA SER A 3 -33.729 23.877 5.008 1.00 0.00 C ATOM 28 C SER A 3 -33.384 22.850 3.928 1.00 0.00 C ATOM 29 O SER A 3 -34.259 22.407 3.185 1.00 0.00 O ATOM 30 CB SER A 3 -34.801 24.843 4.499 1.00 0.00 C ATOM 31 OG SER A 3 -36.030 24.178 4.219 1.00 0.00 O ATOM 0 H SER A 3 -32.202 25.288 4.746 1.00 0.00 H new ATOM 0 HA SER A 3 -34.130 23.358 5.879 1.00 0.00 H new ATOM 0 HB2 SER A 3 -34.971 25.621 5.244 1.00 0.00 H new ATOM 0 HB3 SER A 3 -34.443 25.339 3.597 1.00 0.00 H new ATOM 0 HG SER A 3 -35.847 23.331 3.761 1.00 0.00 H new ATOM 37 N ILE A 4 -32.107 22.501 3.875 1.00 0.00 N ATOM 38 CA ILE A 4 -31.636 21.534 2.898 1.00 0.00 C ATOM 39 C ILE A 4 -30.827 20.449 3.610 1.00 0.00 C ATOM 40 O ILE A 4 -31.124 19.262 3.481 1.00 0.00 O ATOM 41 CB ILE A 4 -30.869 22.237 1.776 1.00 0.00 C ATOM 42 CG1 ILE A 4 -31.754 23.263 1.066 1.00 0.00 C ATOM 43 CG2 ILE A 4 -30.273 21.220 0.799 1.00 0.00 C ATOM 44 CD1 ILE A 4 -32.774 22.573 0.158 1.00 0.00 C ATOM 0 H ILE A 4 -31.384 22.870 4.493 1.00 0.00 H new ATOM 0 HA ILE A 4 -32.478 21.038 2.415 1.00 0.00 H new ATOM 0 HB ILE A 4 -30.037 22.783 2.221 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -32.274 23.873 1.805 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -31.133 23.937 0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -29.733 21.745 0.011 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -29.587 20.562 1.332 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -31.074 20.628 0.357 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -33.390 23.325 -0.335 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -32.251 21.983 -0.595 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -33.409 21.918 0.755 1.00 0.00 H new ATOM 56 N VAL A 5 -29.820 20.894 4.347 1.00 0.00 N ATOM 57 CA VAL A 5 -28.965 19.975 5.080 1.00 0.00 C ATOM 58 C VAL A 5 -29.832 18.925 5.776 1.00 0.00 C ATOM 59 O VAL A 5 -29.591 17.726 5.641 1.00 0.00 O ATOM 60 CB VAL A 5 -28.072 20.752 6.050 1.00 0.00 C ATOM 61 CG1 VAL A 5 -27.362 19.805 7.019 1.00 0.00 C ATOM 62 CG2 VAL A 5 -27.065 21.619 5.293 1.00 0.00 C ATOM 0 H VAL A 5 -29.577 21.879 4.452 1.00 0.00 H new ATOM 0 HA VAL A 5 -28.299 19.446 4.398 1.00 0.00 H new ATOM 0 HB VAL A 5 -28.710 21.414 6.636 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -26.734 20.382 7.697 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -28.103 19.250 7.594 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -26.742 19.107 6.457 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.443 22.160 6.006 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.435 20.985 4.670 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.599 22.331 4.663 1.00 0.00 H new ATOM 72 N HIS A 6 -30.824 19.413 6.507 1.00 0.00 N ATOM 73 CA HIS A 6 -31.728 18.531 7.226 1.00 0.00 C ATOM 74 C HIS A 6 -32.227 17.431 6.286 1.00 0.00 C ATOM 75 O HIS A 6 -31.939 16.254 6.494 1.00 0.00 O ATOM 76 CB HIS A 6 -32.868 19.326 7.865 1.00 0.00 C ATOM 77 CG HIS A 6 -33.414 18.707 9.130 1.00 0.00 C ATOM 78 ND1 HIS A 6 -32.639 18.496 10.257 1.00 0.00 N ATOM 79 CD2 HIS A 6 -34.665 18.256 9.434 1.00 0.00 C ATOM 80 CE1 HIS A 6 -33.399 17.943 11.190 1.00 0.00 C ATOM 81 NE2 HIS A 6 -34.654 17.794 10.678 1.00 0.00 N ATOM 0 H HIS A 6 -31.021 20.408 6.617 1.00 0.00 H new ATOM 0 HA HIS A 6 -31.196 18.048 8.045 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -32.515 20.333 8.088 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -33.678 19.425 7.142 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -35.520 18.272 8.774 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -33.081 17.660 12.182 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -35.453 17.393 11.170 1.00 0.00 H new ATOM 90 N LEU A 7 -32.966 17.855 5.271 1.00 0.00 N ATOM 91 CA LEU A 7 -33.507 16.921 4.298 1.00 0.00 C ATOM 92 C LEU A 7 -32.391 15.996 3.809 1.00 0.00 C ATOM 93 O LEU A 7 -32.558 14.778 3.777 1.00 0.00 O ATOM 94 CB LEU A 7 -34.220 17.673 3.172 1.00 0.00 C ATOM 95 CG LEU A 7 -34.542 16.856 1.919 1.00 0.00 C ATOM 96 CD1 LEU A 7 -36.032 16.511 1.858 1.00 0.00 C ATOM 97 CD2 LEU A 7 -34.069 17.579 0.657 1.00 0.00 C ATOM 0 H LEU A 7 -33.203 18.833 5.101 1.00 0.00 H new ATOM 0 HA LEU A 7 -34.266 16.289 4.759 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -35.152 18.079 3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -33.601 18.521 2.880 1.00 0.00 H new ATOM 0 HG LEU A 7 -33.995 15.915 1.975 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -36.234 15.930 0.958 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -36.306 15.927 2.736 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -36.618 17.430 1.836 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.310 16.977 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -34.569 18.545 0.582 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.991 17.731 0.707 1.00 0.00 H new ATOM 109 N CYS A 8 -31.276 16.610 3.440 1.00 0.00 N ATOM 110 CA CYS A 8 -30.132 15.857 2.954 1.00 0.00 C ATOM 111 C CYS A 8 -29.842 14.731 3.948 1.00 0.00 C ATOM 112 O CYS A 8 -29.277 13.702 3.578 1.00 0.00 O ATOM 113 CB CYS A 8 -28.913 16.757 2.739 1.00 0.00 C ATOM 114 SG CYS A 8 -28.149 16.395 1.116 1.00 0.00 S ATOM 0 H CYS A 8 -31.141 17.621 3.468 1.00 0.00 H new ATOM 0 HA CYS A 8 -30.362 15.429 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -29.211 17.804 2.785 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -28.187 16.597 3.536 1.00 0.00 H new ATOM 0 HG CYS A 8 -27.116 17.165 0.941 1.00 0.00 H new ATOM 120 N ALA A 9 -30.240 14.963 5.190 1.00 0.00 N ATOM 121 CA ALA A 9 -30.029 13.981 6.240 1.00 0.00 C ATOM 122 C ALA A 9 -31.270 13.093 6.359 1.00 0.00 C ATOM 123 O ALA A 9 -31.723 12.799 7.463 1.00 0.00 O ATOM 124 CB ALA A 9 -29.697 14.697 7.550 1.00 0.00 C ATOM 0 H ALA A 9 -30.708 15.817 5.493 1.00 0.00 H new ATOM 0 HA ALA A 9 -29.184 13.336 5.998 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -29.539 13.960 8.337 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -28.792 15.290 7.421 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -30.524 15.352 7.826 1.00 0.00 H new ATOM 130 N ILE A 10 -31.785 12.693 5.205 1.00 0.00 N ATOM 131 CA ILE A 10 -32.965 11.845 5.166 1.00 0.00 C ATOM 132 C ILE A 10 -32.906 10.954 3.924 1.00 0.00 C ATOM 133 O ILE A 10 -32.926 9.729 4.033 1.00 0.00 O ATOM 134 CB ILE A 10 -34.236 12.692 5.256 1.00 0.00 C ATOM 135 CG1 ILE A 10 -34.276 13.483 6.565 1.00 0.00 C ATOM 136 CG2 ILE A 10 -35.484 11.828 5.070 1.00 0.00 C ATOM 137 CD1 ILE A 10 -35.563 14.303 6.671 1.00 0.00 C ATOM 0 H ILE A 10 -31.407 12.940 4.291 1.00 0.00 H new ATOM 0 HA ILE A 10 -32.988 11.184 6.032 1.00 0.00 H new ATOM 0 HB ILE A 10 -34.222 13.417 4.442 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -34.206 12.798 7.410 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -33.413 14.146 6.620 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -36.374 12.454 5.138 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -35.452 11.349 4.092 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -35.517 11.065 5.847 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -35.566 14.856 7.611 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -35.618 15.004 5.838 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -36.424 13.635 6.640 1.00 0.00 H new ATOM 149 N SER A 11 -32.835 11.604 2.771 1.00 0.00 N ATOM 150 CA SER A 11 -32.773 10.886 1.510 1.00 0.00 C ATOM 151 C SER A 11 -31.613 9.889 1.532 1.00 0.00 C ATOM 152 O SER A 11 -31.756 8.755 1.076 1.00 0.00 O ATOM 153 CB SER A 11 -32.621 11.851 0.333 1.00 0.00 C ATOM 154 OG SER A 11 -33.454 11.490 -0.765 1.00 0.00 O ATOM 0 H SER A 11 -32.819 12.620 2.684 1.00 0.00 H new ATOM 0 HA SER A 11 -33.709 10.342 1.380 1.00 0.00 H new ATOM 0 HB2 SER A 11 -32.868 12.861 0.659 1.00 0.00 H new ATOM 0 HB3 SER A 11 -31.580 11.866 0.009 1.00 0.00 H new ATOM 0 HG SER A 11 -33.329 12.132 -1.495 1.00 0.00 H new ATOM 160 N LEU A 12 -30.491 10.347 2.066 1.00 0.00 N ATOM 161 CA LEU A 12 -29.307 9.509 2.152 1.00 0.00 C ATOM 162 C LEU A 12 -29.599 8.314 3.061 1.00 0.00 C ATOM 163 O LEU A 12 -29.402 7.166 2.665 1.00 0.00 O ATOM 164 CB LEU A 12 -28.097 10.336 2.593 1.00 0.00 C ATOM 165 CG LEU A 12 -26.915 9.546 3.159 1.00 0.00 C ATOM 166 CD1 LEU A 12 -26.202 8.761 2.057 1.00 0.00 C ATOM 167 CD2 LEU A 12 -25.957 10.463 3.921 1.00 0.00 C ATOM 0 H LEU A 12 -30.376 11.288 2.444 1.00 0.00 H new ATOM 0 HA LEU A 12 -29.051 9.109 1.171 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -27.746 10.914 1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -28.426 11.050 3.348 1.00 0.00 H new ATOM 0 HG LEU A 12 -27.301 8.819 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -25.366 8.209 2.486 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -26.901 8.062 1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -25.830 9.452 1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -25.126 9.876 4.313 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -25.574 11.230 3.247 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -26.487 10.938 4.747 1.00 0.00 H new ATOM 179 N ASP A 13 -30.063 8.624 4.263 1.00 0.00 N ATOM 180 CA ASP A 13 -30.384 7.589 5.231 1.00 0.00 C ATOM 181 C ASP A 13 -31.124 6.450 4.527 1.00 0.00 C ATOM 182 O ASP A 13 -30.774 5.283 4.691 1.00 0.00 O ATOM 183 CB ASP A 13 -31.293 8.132 6.336 1.00 0.00 C ATOM 184 CG ASP A 13 -30.605 8.365 7.683 1.00 0.00 C ATOM 185 OD1 ASP A 13 -29.921 9.404 7.798 1.00 0.00 O ATOM 186 OD2 ASP A 13 -30.778 7.498 8.566 1.00 0.00 O ATOM 0 H ASP A 13 -30.224 9.577 4.588 1.00 0.00 H new ATOM 0 HA ASP A 13 -29.451 7.238 5.671 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -31.727 9.073 5.999 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -32.118 7.435 6.482 1.00 0.00 H new ATOM 191 N ARG A 14 -32.135 6.830 3.759 1.00 0.00 N ATOM 192 CA ARG A 14 -32.927 5.854 3.029 1.00 0.00 C ATOM 193 C ARG A 14 -32.027 4.750 2.470 1.00 0.00 C ATOM 194 O ARG A 14 -32.417 3.584 2.437 1.00 0.00 O ATOM 195 CB ARG A 14 -33.689 6.514 1.878 1.00 0.00 C ATOM 196 CG ARG A 14 -35.189 6.233 1.980 1.00 0.00 C ATOM 197 CD ARG A 14 -35.816 6.088 0.592 1.00 0.00 C ATOM 198 NE ARG A 14 -36.681 7.254 0.304 1.00 0.00 N ATOM 199 CZ ARG A 14 -36.234 8.419 -0.184 1.00 0.00 C ATOM 200 NH1 ARG A 14 -34.929 8.581 -0.442 1.00 0.00 N ATOM 201 NH2 ARG A 14 -37.092 9.422 -0.415 1.00 0.00 N ATOM 0 H ARG A 14 -32.424 7.799 3.626 1.00 0.00 H new ATOM 0 HA ARG A 14 -33.646 5.422 3.726 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -33.515 7.590 1.892 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -33.310 6.142 0.926 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -35.353 5.321 2.554 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -35.678 7.043 2.521 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -35.034 6.009 -0.163 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -36.401 5.170 0.542 1.00 0.00 H new ATOM 0 HE ARG A 14 -37.680 7.165 0.489 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -34.276 7.817 -0.267 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -34.589 9.468 -0.814 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -38.085 9.299 -0.219 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -36.752 10.309 -0.786 1.00 0.00 H new ATOM 215 N TYR A 15 -30.840 5.157 2.045 1.00 0.00 N ATOM 216 CA TYR A 15 -29.882 4.217 1.489 1.00 0.00 C ATOM 217 C TYR A 15 -28.913 3.721 2.564 1.00 0.00 C ATOM 218 O TYR A 15 -27.700 3.730 2.364 1.00 0.00 O ATOM 219 CB TYR A 15 -29.096 4.992 0.430 1.00 0.00 C ATOM 220 CG TYR A 15 -29.975 5.710 -0.596 1.00 0.00 C ATOM 221 CD1 TYR A 15 -30.950 5.011 -1.279 1.00 0.00 C ATOM 222 CD2 TYR A 15 -29.794 7.056 -0.838 1.00 0.00 C ATOM 223 CE1 TYR A 15 -31.778 5.687 -2.245 1.00 0.00 C ATOM 224 CE2 TYR A 15 -30.622 7.732 -1.803 1.00 0.00 C ATOM 225 CZ TYR A 15 -31.573 7.014 -2.459 1.00 0.00 C ATOM 226 OH TYR A 15 -32.354 7.653 -3.371 1.00 0.00 O ATOM 0 H TYR A 15 -30.520 6.125 2.075 1.00 0.00 H new ATOM 0 HA TYR A 15 -30.393 3.347 1.077 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -28.462 5.726 0.928 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -28.434 4.302 -0.093 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -31.092 3.957 -1.089 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -29.031 7.603 -0.304 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -32.544 5.152 -2.787 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -30.491 8.785 -2.001 1.00 0.00 H new ATOM 0 HH TYR A 15 -32.096 8.597 -3.418 1.00 0.00 H new ATOM 236 N TRP A 16 -29.486 3.299 3.682 1.00 0.00 N ATOM 237 CA TRP A 16 -28.688 2.801 4.790 1.00 0.00 C ATOM 238 C TRP A 16 -29.167 1.385 5.117 1.00 0.00 C ATOM 239 O TRP A 16 -28.430 0.418 4.930 1.00 0.00 O ATOM 240 CB TRP A 16 -28.761 3.749 5.989 1.00 0.00 C ATOM 241 CG TRP A 16 -28.059 3.222 7.242 1.00 0.00 C ATOM 242 CD1 TRP A 16 -28.586 3.011 8.456 1.00 0.00 C ATOM 243 CD2 TRP A 16 -26.670 2.847 7.356 1.00 0.00 C ATOM 244 NE1 TRP A 16 -27.643 2.529 9.340 1.00 0.00 N ATOM 245 CE2 TRP A 16 -26.441 2.426 8.650 1.00 0.00 C ATOM 246 CE3 TRP A 16 -25.642 2.864 6.397 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -25.190 1.990 9.103 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -24.398 2.425 6.866 1.00 0.00 C ATOM 249 CH2 TRP A 16 -24.151 1.997 8.166 1.00 0.00 C ATOM 0 H TRP A 16 -30.493 3.292 3.844 1.00 0.00 H new ATOM 0 HA TRP A 16 -27.633 2.758 4.518 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -28.317 4.705 5.711 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -29.808 3.940 6.225 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -29.619 3.195 8.710 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -27.799 2.292 10.320 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -25.799 3.190 5.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -25.035 1.666 10.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -23.573 2.418 6.170 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -23.161 1.671 8.451 1.00 0.00 H new ATOM 260 N SER A 17 -30.398 1.308 5.602 1.00 0.00 N ATOM 261 CA SER A 17 -30.983 0.026 5.957 1.00 0.00 C ATOM 262 C SER A 17 -30.782 -0.975 4.818 1.00 0.00 C ATOM 263 O SER A 17 -30.379 -2.113 5.051 1.00 0.00 O ATOM 264 CB SER A 17 -32.472 0.171 6.280 1.00 0.00 C ATOM 265 OG SER A 17 -33.126 -1.092 6.358 1.00 0.00 O ATOM 0 H SER A 17 -31.006 2.112 5.757 1.00 0.00 H new ATOM 0 HA SER A 17 -30.479 -0.344 6.850 1.00 0.00 H new ATOM 0 HB2 SER A 17 -32.588 0.699 7.227 1.00 0.00 H new ATOM 0 HB3 SER A 17 -32.951 0.781 5.514 1.00 0.00 H new ATOM 0 HG SER A 17 -34.074 -0.957 6.567 1.00 0.00 H new ATOM 271 N ILE A 18 -31.072 -0.514 3.610 1.00 0.00 N ATOM 272 CA ILE A 18 -30.928 -1.355 2.434 1.00 0.00 C ATOM 273 C ILE A 18 -29.501 -1.904 2.376 1.00 0.00 C ATOM 274 O ILE A 18 -29.301 -3.112 2.255 1.00 0.00 O ATOM 275 CB ILE A 18 -31.344 -0.592 1.175 1.00 0.00 C ATOM 276 CG1 ILE A 18 -32.791 -0.107 1.282 1.00 0.00 C ATOM 277 CG2 ILE A 18 -31.114 -1.437 -0.080 1.00 0.00 C ATOM 278 CD1 ILE A 18 -33.758 -1.286 1.409 1.00 0.00 C ATOM 0 H ILE A 18 -31.406 0.431 3.420 1.00 0.00 H new ATOM 0 HA ILE A 18 -31.598 -2.213 2.495 1.00 0.00 H new ATOM 0 HB ILE A 18 -30.713 0.292 1.087 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -32.895 0.548 2.147 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -33.046 0.484 0.402 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -31.418 -0.871 -0.961 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -30.057 -1.691 -0.159 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -31.703 -2.352 -0.016 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -34.779 -0.913 1.483 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -33.669 -1.926 0.531 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -33.516 -1.861 2.303 1.00 0.00 H new ATOM 290 N THR A 19 -28.545 -0.990 2.466 1.00 0.00 N ATOM 291 CA THR A 19 -27.143 -1.368 2.426 1.00 0.00 C ATOM 292 C THR A 19 -26.838 -2.403 3.510 1.00 0.00 C ATOM 293 O THR A 19 -26.252 -3.448 3.228 1.00 0.00 O ATOM 294 CB THR A 19 -26.307 -0.092 2.551 1.00 0.00 C ATOM 295 OG1 THR A 19 -26.453 0.545 1.285 1.00 0.00 O ATOM 296 CG2 THR A 19 -24.808 -0.383 2.650 1.00 0.00 C ATOM 0 H THR A 19 -28.714 0.011 2.566 1.00 0.00 H new ATOM 0 HA THR A 19 -26.890 -1.850 1.482 1.00 0.00 H new ATOM 0 HB THR A 19 -26.628 0.468 3.430 1.00 0.00 H new ATOM 0 HG1 THR A 19 -25.944 1.382 1.279 1.00 0.00 H new ATOM 0 HG21 THR A 19 -24.260 0.555 2.737 1.00 0.00 H new ATOM 0 HG22 THR A 19 -24.614 -0.999 3.528 1.00 0.00 H new ATOM 0 HG23 THR A 19 -24.480 -0.913 1.756 1.00 0.00 H new ATOM 304 N GLN A 20 -27.248 -2.077 4.727 1.00 0.00 N ATOM 305 CA GLN A 20 -27.026 -2.966 5.854 1.00 0.00 C ATOM 306 C GLN A 20 -27.293 -4.417 5.447 1.00 0.00 C ATOM 307 O GLN A 20 -26.459 -5.292 5.673 1.00 0.00 O ATOM 308 CB GLN A 20 -27.893 -2.564 7.049 1.00 0.00 C ATOM 309 CG GLN A 20 -27.027 -2.205 8.258 1.00 0.00 C ATOM 310 CD GLN A 20 -27.893 -1.799 9.452 1.00 0.00 C ATOM 311 OE1 GLN A 20 -28.059 -0.631 9.764 1.00 0.00 O ATOM 312 NE2 GLN A 20 -28.435 -2.826 10.101 1.00 0.00 N ATOM 0 H GLN A 20 -27.733 -1.209 4.957 1.00 0.00 H new ATOM 0 HA GLN A 20 -25.983 -2.880 6.158 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -28.518 -1.713 6.779 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -28.564 -3.383 7.308 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -26.404 -3.057 8.529 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -26.354 -1.388 7.998 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -28.255 -3.780 9.787 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -29.030 -2.660 10.912 1.00 0.00 H new ATOM 321 N ALA A 21 -28.459 -4.626 4.854 1.00 0.00 N ATOM 322 CA ALA A 21 -28.847 -5.956 4.414 1.00 0.00 C ATOM 323 C ALA A 21 -27.734 -6.545 3.545 1.00 0.00 C ATOM 324 O ALA A 21 -27.380 -7.714 3.693 1.00 0.00 O ATOM 325 CB ALA A 21 -30.184 -5.879 3.675 1.00 0.00 C ATOM 0 H ALA A 21 -29.148 -3.897 4.668 1.00 0.00 H new ATOM 0 HA ALA A 21 -28.984 -6.619 5.269 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -30.475 -6.876 3.345 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -30.947 -5.481 4.344 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -30.084 -5.225 2.809 1.00 0.00 H new ATOM 331 N ILE A 22 -27.213 -5.709 2.659 1.00 0.00 N ATOM 332 CA ILE A 22 -26.147 -6.133 1.767 1.00 0.00 C ATOM 333 C ILE A 22 -24.935 -6.562 2.595 1.00 0.00 C ATOM 334 O ILE A 22 -24.377 -7.636 2.376 1.00 0.00 O ATOM 335 CB ILE A 22 -25.837 -5.038 0.744 1.00 0.00 C ATOM 336 CG1 ILE A 22 -27.107 -4.592 0.016 1.00 0.00 C ATOM 337 CG2 ILE A 22 -24.747 -5.489 -0.229 1.00 0.00 C ATOM 338 CD1 ILE A 22 -27.904 -5.798 -0.485 1.00 0.00 C ATOM 0 H ILE A 22 -27.509 -4.740 2.540 1.00 0.00 H new ATOM 0 HA ILE A 22 -26.459 -7.001 1.186 1.00 0.00 H new ATOM 0 HB ILE A 22 -25.451 -4.170 1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -27.725 -3.997 0.688 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -26.842 -3.952 -0.825 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -24.546 -4.692 -0.945 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -23.836 -5.717 0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -25.080 -6.380 -0.761 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -28.801 -5.453 -0.999 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -27.291 -6.378 -1.175 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -28.188 -6.423 0.361 1.00 0.00 H new ATOM 350 N GLU A 23 -24.562 -5.699 3.530 1.00 0.00 N ATOM 351 CA GLU A 23 -23.425 -5.975 4.392 1.00 0.00 C ATOM 352 C GLU A 23 -23.744 -7.137 5.335 1.00 0.00 C ATOM 353 O GLU A 23 -22.838 -7.792 5.848 1.00 0.00 O ATOM 354 CB GLU A 23 -23.017 -4.728 5.178 1.00 0.00 C ATOM 355 CG GLU A 23 -21.495 -4.581 5.222 1.00 0.00 C ATOM 356 CD GLU A 23 -21.081 -3.437 6.151 1.00 0.00 C ATOM 357 OE1 GLU A 23 -21.115 -3.664 7.379 1.00 0.00 O ATOM 358 OE2 GLU A 23 -20.740 -2.363 5.611 1.00 0.00 O ATOM 0 H GLU A 23 -25.027 -4.809 3.709 1.00 0.00 H new ATOM 0 HA GLU A 23 -22.580 -6.262 3.766 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -23.458 -3.844 4.718 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -23.409 -4.789 6.193 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -21.046 -5.513 5.565 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -21.115 -4.394 4.218 1.00 0.00 H new ATOM 365 N TYR A 24 -25.035 -7.358 5.534 1.00 0.00 N ATOM 366 CA TYR A 24 -25.485 -8.430 6.406 1.00 0.00 C ATOM 367 C TYR A 24 -25.088 -9.797 5.846 1.00 0.00 C ATOM 368 O TYR A 24 -24.800 -10.722 6.603 1.00 0.00 O ATOM 369 CB TYR A 24 -27.012 -8.331 6.443 1.00 0.00 C ATOM 370 CG TYR A 24 -27.635 -8.813 7.754 1.00 0.00 C ATOM 371 CD1 TYR A 24 -27.991 -10.138 7.903 1.00 0.00 C ATOM 372 CD2 TYR A 24 -27.842 -7.923 8.788 1.00 0.00 C ATOM 373 CE1 TYR A 24 -28.577 -10.592 9.138 1.00 0.00 C ATOM 374 CE2 TYR A 24 -28.429 -8.376 10.023 1.00 0.00 C ATOM 375 CZ TYR A 24 -28.768 -9.689 10.136 1.00 0.00 C ATOM 376 OH TYR A 24 -29.322 -10.117 11.302 1.00 0.00 O ATOM 0 H TYR A 24 -25.784 -6.813 5.106 1.00 0.00 H new ATOM 0 HA TYR A 24 -25.035 -8.334 7.394 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -27.303 -7.294 6.274 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -27.424 -8.916 5.620 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -27.830 -10.835 7.093 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -27.564 -6.886 8.671 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -28.858 -11.627 9.268 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -28.596 -7.690 10.840 1.00 0.00 H new ATOM 0 HH TYR A 24 -29.397 -9.364 11.924 1.00 0.00 H new ATOM 386 N ASN A 25 -25.085 -9.880 4.523 1.00 0.00 N ATOM 387 CA ASN A 25 -24.728 -11.118 3.852 1.00 0.00 C ATOM 388 C ASN A 25 -23.949 -10.795 2.576 1.00 0.00 C ATOM 389 O ASN A 25 -24.520 -10.769 1.486 1.00 0.00 O ATOM 390 CB ASN A 25 -25.975 -11.911 3.457 1.00 0.00 C ATOM 391 CG ASN A 25 -26.155 -13.135 4.357 1.00 0.00 C ATOM 392 OD1 ASN A 25 -25.961 -14.269 3.951 1.00 0.00 O ATOM 393 ND2 ASN A 25 -26.535 -12.844 5.598 1.00 0.00 N ATOM 0 H ASN A 25 -25.324 -9.110 3.898 1.00 0.00 H new ATOM 0 HA ASN A 25 -24.126 -11.712 4.540 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -26.855 -11.271 3.527 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -25.894 -12.228 2.417 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -26.681 -13.592 6.275 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -26.680 -11.872 5.872 1.00 0.00 H new ATOM 400 N LEU A 26 -22.658 -10.557 2.752 1.00 0.00 N ATOM 401 CA LEU A 26 -21.795 -10.236 1.628 1.00 0.00 C ATOM 402 C LEU A 26 -20.555 -11.132 1.670 1.00 0.00 C ATOM 403 O LEU A 26 -20.362 -11.973 0.793 1.00 0.00 O ATOM 404 CB LEU A 26 -21.473 -8.741 1.609 1.00 0.00 C ATOM 405 CG LEU A 26 -20.222 -8.334 0.827 1.00 0.00 C ATOM 406 CD1 LEU A 26 -20.444 -8.485 -0.680 1.00 0.00 C ATOM 407 CD2 LEU A 26 -19.777 -6.919 1.201 1.00 0.00 C ATOM 0 H LEU A 26 -22.188 -10.580 3.657 1.00 0.00 H new ATOM 0 HA LEU A 26 -22.305 -10.440 0.686 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -22.328 -8.211 1.190 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -21.361 -8.401 2.638 1.00 0.00 H new ATOM 0 HG LEU A 26 -19.412 -9.010 1.103 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -19.540 -8.189 -1.212 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -20.678 -9.524 -0.911 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -21.273 -7.849 -0.991 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -18.886 -6.655 0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -20.576 -6.214 0.972 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -19.551 -6.878 2.267 1.00 0.00 H new ATOM 419 N LYS A 27 -19.747 -10.922 2.699 1.00 0.00 N ATOM 420 CA LYS A 27 -18.531 -11.699 2.867 1.00 0.00 C ATOM 421 C LYS A 27 -18.790 -12.834 3.860 1.00 0.00 C ATOM 422 O LYS A 27 -18.167 -12.891 4.919 1.00 0.00 O ATOM 423 CB LYS A 27 -17.365 -10.791 3.261 1.00 0.00 C ATOM 424 CG LYS A 27 -16.095 -11.608 3.510 1.00 0.00 C ATOM 425 CD LYS A 27 -14.843 -10.760 3.274 1.00 0.00 C ATOM 426 CE LYS A 27 -14.264 -10.257 4.598 1.00 0.00 C ATOM 427 NZ LYS A 27 -13.380 -11.280 5.200 1.00 0.00 N ATOM 0 H LYS A 27 -19.911 -10.225 3.425 1.00 0.00 H new ATOM 0 HA LYS A 27 -18.240 -12.160 1.923 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -17.184 -10.062 2.471 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -17.623 -10.230 4.159 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -16.096 -11.985 4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -16.081 -12.475 2.850 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -14.094 -11.350 2.746 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -15.089 -9.912 2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -13.704 -9.337 4.430 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -15.073 -10.016 5.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.996 -10.922 6.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.925 -12.148 5.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.598 -11.490 4.548 1.00 0.00 H new