USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 337 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot -9:sc= -8.22! USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HE2:sc= -13.5! C(o=-14!,f=-17!) USER MOD Single : A 23 ASN : amide:sc= -0.152 X(o=-0.15,f=-0.018) USER MOD Single : A 25 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0355) USER MOD Single : A 28 MET CE :methyl -171:sc= -0.695 (180deg=-0.748) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.356 6.693 -0.260 1.00 0.00 N ATOM 27 CA ILE A 3 -5.824 5.667 -1.218 1.00 0.00 C ATOM 28 C ILE A 3 -5.658 4.283 -0.589 1.00 0.00 C ATOM 29 O ILE A 3 -4.646 3.982 0.008 1.00 0.00 O ATOM 30 CB ILE A 3 -4.991 5.746 -2.502 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.324 7.031 -3.259 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.299 4.542 -3.396 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.533 7.062 -4.571 1.00 0.00 C ATOM 0 HA ILE A 3 -6.873 5.840 -1.457 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.934 5.743 -2.237 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.393 7.080 -3.464 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.076 7.901 -2.650 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.704 4.604 -4.307 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.055 3.622 -2.865 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.358 4.542 -3.654 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.767 7.977 -5.115 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.465 7.032 -4.353 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.803 6.199 -5.179 1.00 0.00 H new ATOM 45 N THR A 4 -6.634 3.433 -0.724 1.00 0.00 N ATOM 46 CA THR A 4 -6.511 2.067 -0.144 1.00 0.00 C ATOM 47 C THR A 4 -6.721 1.050 -1.260 1.00 0.00 C ATOM 48 O THR A 4 -7.790 0.958 -1.831 1.00 0.00 O ATOM 49 CB THR A 4 -7.569 1.866 0.941 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.467 2.910 1.899 1.00 0.00 O ATOM 51 CG2 THR A 4 -7.346 0.516 1.629 1.00 0.00 C ATOM 0 H THR A 4 -7.511 3.623 -1.210 1.00 0.00 H new ATOM 0 HA THR A 4 -5.524 1.939 0.301 1.00 0.00 H new ATOM 0 HB THR A 4 -8.561 1.882 0.490 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.146 2.783 2.594 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.100 0.373 2.403 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.424 -0.285 0.893 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.354 0.498 2.081 1.00 0.00 H new ATOM 59 N TYR A 5 -5.710 0.299 -1.595 1.00 0.00 N ATOM 60 CA TYR A 5 -5.871 -0.688 -2.696 1.00 0.00 C ATOM 61 C TYR A 5 -5.645 -2.099 -2.183 1.00 0.00 C ATOM 62 O TYR A 5 -4.762 -2.356 -1.392 1.00 0.00 O ATOM 63 CB TYR A 5 -4.888 -0.355 -3.820 1.00 0.00 C ATOM 64 CG TYR A 5 -3.577 -1.105 -3.690 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.470 -2.447 -4.086 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.441 -0.422 -3.243 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.237 -3.089 -4.037 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.209 -1.076 -3.180 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.108 -2.409 -3.584 1.00 0.00 C ATOM 70 OH TYR A 5 0.107 -3.051 -3.554 1.00 0.00 O ATOM 0 H TYR A 5 -4.788 0.325 -1.159 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.888 -0.634 -3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.345 -0.594 -4.780 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.691 0.717 -3.819 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.344 -2.981 -4.428 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.517 0.614 -2.946 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.154 -4.119 -4.351 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.336 -0.552 -2.820 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.022 -4.004 -3.741 1.00 0.00 H new ATOM 80 N ARG A 6 -6.446 -3.022 -2.633 1.00 0.00 N ATOM 81 CA ARG A 6 -6.281 -4.418 -2.176 1.00 0.00 C ATOM 82 C ARG A 6 -5.355 -5.151 -3.131 1.00 0.00 C ATOM 83 O ARG A 6 -5.606 -5.257 -4.315 1.00 0.00 O ATOM 84 CB ARG A 6 -7.639 -5.119 -2.122 1.00 0.00 C ATOM 85 CG ARG A 6 -8.076 -5.261 -0.664 1.00 0.00 C ATOM 86 CD ARG A 6 -9.595 -5.406 -0.597 1.00 0.00 C ATOM 87 NE ARG A 6 -9.948 -6.475 0.378 1.00 0.00 N ATOM 88 CZ ARG A 6 -11.038 -7.175 0.214 1.00 0.00 C ATOM 89 NH1 ARG A 6 -11.270 -7.767 -0.926 1.00 0.00 N ATOM 90 NH2 ARG A 6 -11.895 -7.282 1.191 1.00 0.00 N ATOM 0 H ARG A 6 -7.205 -2.866 -3.296 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.849 -4.422 -1.175 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.379 -4.547 -2.681 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.574 -6.101 -2.591 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.597 -6.130 -0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.758 -4.389 -0.092 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -10.049 -4.461 -0.297 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -9.992 -5.652 -1.582 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.338 -6.660 1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -10.599 -7.683 -1.690 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.122 -8.314 -1.053 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.713 -6.819 2.082 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.747 -7.828 1.065 1.00 0.00 H new ATOM 104 N VAL A 7 -4.281 -5.646 -2.610 1.00 0.00 N ATOM 105 CA VAL A 7 -3.303 -6.374 -3.447 1.00 0.00 C ATOM 106 C VAL A 7 -3.853 -7.761 -3.750 1.00 0.00 C ATOM 107 O VAL A 7 -3.965 -8.587 -2.883 1.00 0.00 O ATOM 108 CB VAL A 7 -2.009 -6.483 -2.651 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.854 -6.869 -3.569 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.713 -5.127 -2.014 1.00 0.00 C ATOM 0 H VAL A 7 -4.034 -5.577 -1.623 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.120 -5.855 -4.388 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.119 -7.249 -1.884 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.064 -6.943 -2.987 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.066 -7.831 -4.036 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.733 -6.109 -4.341 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.788 -5.189 -1.440 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.606 -4.374 -2.795 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.533 -4.849 -1.352 1.00 0.00 H new ATOM 120 N ARG A 8 -4.203 -8.015 -4.974 1.00 0.00 N ATOM 121 CA ARG A 8 -4.762 -9.352 -5.324 1.00 0.00 C ATOM 122 C ARG A 8 -3.663 -10.214 -5.937 1.00 0.00 C ATOM 123 O ARG A 8 -2.656 -9.710 -6.386 1.00 0.00 O ATOM 124 CB ARG A 8 -5.903 -9.180 -6.328 1.00 0.00 C ATOM 125 CG ARG A 8 -6.829 -8.056 -5.858 1.00 0.00 C ATOM 126 CD ARG A 8 -8.191 -8.637 -5.481 1.00 0.00 C ATOM 127 NE ARG A 8 -9.259 -7.929 -6.242 1.00 0.00 N ATOM 128 CZ ARG A 8 -9.693 -8.423 -7.368 1.00 0.00 C ATOM 129 NH1 ARG A 8 -10.842 -9.041 -7.409 1.00 0.00 N ATOM 130 NH2 ARG A 8 -8.977 -8.298 -8.453 1.00 0.00 N ATOM 0 H ARG A 8 -4.128 -7.358 -5.750 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.143 -9.837 -4.425 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.502 -8.947 -7.314 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.462 -10.111 -6.423 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.391 -7.545 -5.001 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.945 -7.313 -6.647 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.218 -9.704 -5.703 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.361 -8.530 -4.410 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.650 -7.058 -5.882 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -11.400 -9.137 -6.561 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -11.182 -9.428 -8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -8.080 -7.814 -8.419 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.315 -8.684 -9.335 1.00 0.00 H new ATOM 144 N LYS A 9 -3.833 -11.510 -5.955 1.00 0.00 N ATOM 145 CA LYS A 9 -2.775 -12.379 -6.545 1.00 0.00 C ATOM 146 C LYS A 9 -2.487 -11.905 -7.968 1.00 0.00 C ATOM 147 O LYS A 9 -3.378 -11.526 -8.703 1.00 0.00 O ATOM 148 CB LYS A 9 -3.241 -13.836 -6.571 1.00 0.00 C ATOM 149 CG LYS A 9 -4.473 -13.973 -7.469 1.00 0.00 C ATOM 150 CD LYS A 9 -4.047 -14.490 -8.845 1.00 0.00 C ATOM 151 CE LYS A 9 -4.546 -15.923 -9.032 1.00 0.00 C ATOM 152 NZ LYS A 9 -5.477 -15.978 -10.195 1.00 0.00 N ATOM 0 H LYS A 9 -4.650 -12.000 -5.590 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.871 -12.314 -5.940 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.439 -14.477 -6.938 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.478 -14.169 -5.561 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.191 -14.658 -7.018 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.972 -13.009 -7.569 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.452 -13.848 -9.627 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.961 -14.457 -8.937 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.703 -16.594 -9.195 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.054 -16.263 -8.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.816 -16.953 -10.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.287 -15.349 -10.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -4.978 -15.670 -11.054 1.00 0.00 H new ATOM 166 N GLY A 10 -1.244 -11.893 -8.353 1.00 0.00 N ATOM 167 CA GLY A 10 -0.893 -11.415 -9.718 1.00 0.00 C ATOM 168 C GLY A 10 -0.704 -9.889 -9.696 1.00 0.00 C ATOM 169 O GLY A 10 -0.190 -9.308 -10.632 1.00 0.00 O ATOM 0 H GLY A 10 -0.454 -12.194 -7.782 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.021 -11.900 -10.061 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.680 -11.684 -10.422 1.00 0.00 H new ATOM 173 N ASP A 11 -1.113 -9.232 -8.637 1.00 0.00 N ATOM 174 CA ASP A 11 -0.953 -7.753 -8.563 1.00 0.00 C ATOM 175 C ASP A 11 0.458 -7.428 -8.082 1.00 0.00 C ATOM 176 O ASP A 11 1.092 -8.218 -7.411 1.00 0.00 O ATOM 177 CB ASP A 11 -1.968 -7.167 -7.575 1.00 0.00 C ATOM 178 CG ASP A 11 -3.379 -7.236 -8.166 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.643 -8.153 -8.927 1.00 0.00 O ATOM 180 OD2 ASP A 11 -4.175 -6.371 -7.841 1.00 0.00 O ATOM 0 H ASP A 11 -1.551 -9.661 -7.822 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.121 -7.322 -9.550 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.932 -7.718 -6.635 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.711 -6.132 -7.348 1.00 0.00 H new ATOM 185 N SER A 12 0.954 -6.271 -8.415 1.00 0.00 N ATOM 186 CA SER A 12 2.321 -5.896 -7.972 1.00 0.00 C ATOM 187 C SER A 12 2.273 -4.530 -7.290 1.00 0.00 C ATOM 188 O SER A 12 1.492 -3.683 -7.644 1.00 0.00 O ATOM 189 CB SER A 12 3.250 -5.828 -9.184 1.00 0.00 C ATOM 190 OG SER A 12 4.043 -7.005 -9.233 1.00 0.00 O ATOM 0 H SER A 12 0.471 -5.569 -8.975 1.00 0.00 H new ATOM 0 HA SER A 12 2.695 -6.642 -7.271 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.666 -5.730 -10.099 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.889 -4.947 -9.118 1.00 0.00 H new ATOM 0 HG SER A 12 4.639 -6.966 -10.010 1.00 0.00 H new ATOM 196 N LEU A 13 3.108 -4.317 -6.318 1.00 0.00 N ATOM 197 CA LEU A 13 3.129 -3.004 -5.608 1.00 0.00 C ATOM 198 C LEU A 13 3.376 -1.894 -6.624 1.00 0.00 C ATOM 199 O LEU A 13 2.577 -0.987 -6.770 1.00 0.00 O ATOM 200 CB LEU A 13 4.251 -3.040 -4.564 1.00 0.00 C ATOM 201 CG LEU A 13 3.765 -3.759 -3.292 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.657 -2.950 -2.636 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.205 -5.145 -3.628 1.00 0.00 C ATOM 0 H LEU A 13 3.785 -5.000 -5.978 1.00 0.00 H new ATOM 0 HA LEU A 13 2.178 -2.815 -5.110 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.122 -3.554 -4.972 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.565 -2.025 -4.320 1.00 0.00 H new ATOM 0 HG LEU A 13 4.617 -3.862 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.316 -3.462 -1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.036 -1.963 -2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.824 -2.844 -3.331 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.868 -5.633 -2.713 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.365 -5.041 -4.314 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.983 -5.748 -4.096 1.00 0.00 H new ATOM 215 N SER A 14 4.459 -1.964 -7.343 1.00 0.00 N ATOM 216 CA SER A 14 4.745 -0.913 -8.356 1.00 0.00 C ATOM 217 C SER A 14 3.640 -0.907 -9.426 1.00 0.00 C ATOM 218 O SER A 14 3.144 0.136 -9.819 1.00 0.00 O ATOM 219 CB SER A 14 6.092 -1.198 -9.019 1.00 0.00 C ATOM 220 OG SER A 14 6.152 -0.523 -10.268 1.00 0.00 O ATOM 0 H SER A 14 5.158 -2.703 -7.273 1.00 0.00 H new ATOM 0 HA SER A 14 4.777 0.060 -7.865 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.905 -0.866 -8.374 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.219 -2.271 -9.166 1.00 0.00 H new ATOM 0 HG SER A 14 7.015 -0.702 -10.696 1.00 0.00 H new ATOM 226 N SER A 15 3.254 -2.066 -9.902 1.00 0.00 N ATOM 227 CA SER A 15 2.188 -2.137 -10.948 1.00 0.00 C ATOM 228 C SER A 15 0.921 -1.468 -10.432 1.00 0.00 C ATOM 229 O SER A 15 0.264 -0.725 -11.133 1.00 0.00 O ATOM 230 CB SER A 15 1.891 -3.599 -11.279 1.00 0.00 C ATOM 231 OG SER A 15 1.004 -3.658 -12.389 1.00 0.00 O ATOM 0 H SER A 15 3.632 -2.967 -9.610 1.00 0.00 H new ATOM 0 HA SER A 15 2.531 -1.623 -11.846 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.816 -4.127 -11.510 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.447 -4.096 -10.417 1.00 0.00 H new ATOM 0 HG SER A 15 0.812 -4.594 -12.605 1.00 0.00 H new ATOM 237 N ILE A 16 0.592 -1.714 -9.205 1.00 0.00 N ATOM 238 CA ILE A 16 -0.615 -1.088 -8.610 1.00 0.00 C ATOM 239 C ILE A 16 -0.420 0.423 -8.637 1.00 0.00 C ATOM 240 O ILE A 16 -1.302 1.154 -9.026 1.00 0.00 O ATOM 241 CB ILE A 16 -0.796 -1.575 -7.171 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.741 -2.784 -7.157 1.00 0.00 C ATOM 243 CG2 ILE A 16 -1.403 -0.456 -6.330 1.00 0.00 C ATOM 244 CD1 ILE A 16 -1.011 -4.008 -6.602 1.00 0.00 C ATOM 0 H ILE A 16 1.112 -2.329 -8.579 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.506 -1.360 -9.175 1.00 0.00 H new ATOM 0 HB ILE A 16 0.172 -1.860 -6.760 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.617 -2.565 -6.547 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.098 -2.989 -8.166 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.533 -0.801 -5.304 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.739 0.408 -6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -2.372 -0.175 -6.743 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.687 -4.863 -6.595 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -0.149 -4.233 -7.230 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.676 -3.802 -5.585 1.00 0.00 H new ATOM 256 N ALA A 17 0.743 0.895 -8.259 1.00 0.00 N ATOM 257 CA ALA A 17 0.993 2.365 -8.303 1.00 0.00 C ATOM 258 C ALA A 17 0.640 2.878 -9.695 1.00 0.00 C ATOM 259 O ALA A 17 -0.023 3.879 -9.848 1.00 0.00 O ATOM 260 CB ALA A 17 2.465 2.654 -8.072 1.00 0.00 C ATOM 0 H ALA A 17 1.523 0.329 -7.925 1.00 0.00 H new ATOM 0 HA ALA A 17 0.392 2.848 -7.533 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.634 3.730 -8.107 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.762 2.271 -7.096 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.057 2.169 -8.848 1.00 0.00 H new ATOM 266 N LYS A 18 1.099 2.193 -10.716 1.00 0.00 N ATOM 267 CA LYS A 18 0.800 2.631 -12.112 1.00 0.00 C ATOM 268 C LYS A 18 -0.706 2.856 -12.273 1.00 0.00 C ATOM 269 O LYS A 18 -1.134 3.770 -12.950 1.00 0.00 O ATOM 270 CB LYS A 18 1.264 1.554 -13.094 1.00 0.00 C ATOM 271 CG LYS A 18 2.468 2.069 -13.882 1.00 0.00 C ATOM 272 CD LYS A 18 2.623 1.256 -15.168 1.00 0.00 C ATOM 273 CE LYS A 18 4.075 1.316 -15.642 1.00 0.00 C ATOM 274 NZ LYS A 18 4.500 -0.029 -16.124 1.00 0.00 N ATOM 0 H LYS A 18 1.668 1.350 -10.640 1.00 0.00 H new ATOM 0 HA LYS A 18 1.326 3.563 -12.318 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.530 0.645 -12.555 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.454 1.294 -13.775 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.335 3.124 -14.120 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.372 1.990 -13.278 1.00 0.00 H new ATOM 0 HD2 LYS A 18 2.330 0.221 -14.993 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.961 1.649 -15.940 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.177 2.049 -16.442 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.721 1.642 -14.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.488 0.014 -16.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.418 -0.717 -15.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.891 -0.323 -16.914 1.00 0.00 H new ATOM 288 N ARG A 19 -1.510 2.038 -11.643 1.00 0.00 N ATOM 289 CA ARG A 19 -2.989 2.206 -11.744 1.00 0.00 C ATOM 290 C ARG A 19 -3.378 3.620 -11.296 1.00 0.00 C ATOM 291 O ARG A 19 -4.333 4.192 -11.780 1.00 0.00 O ATOM 292 CB ARG A 19 -3.670 1.179 -10.834 1.00 0.00 C ATOM 293 CG ARG A 19 -5.164 1.115 -11.152 1.00 0.00 C ATOM 294 CD ARG A 19 -5.893 0.388 -10.020 1.00 0.00 C ATOM 295 NE ARG A 19 -6.048 -1.052 -10.370 1.00 0.00 N ATOM 296 CZ ARG A 19 -6.299 -1.928 -9.436 1.00 0.00 C ATOM 297 NH1 ARG A 19 -7.430 -2.580 -9.441 1.00 0.00 N ATOM 298 NH2 ARG A 19 -5.419 -2.153 -8.498 1.00 0.00 N ATOM 0 H ARG A 19 -1.203 1.258 -11.061 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.306 2.056 -12.776 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.217 0.198 -10.975 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.523 1.451 -9.789 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.565 2.121 -11.271 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.324 0.594 -12.096 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.334 0.489 -9.090 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.871 0.840 -9.854 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.958 -1.353 -11.340 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.117 -2.405 -10.175 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.627 -3.265 -8.711 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.535 -1.644 -8.495 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.615 -2.838 -7.768 1.00 0.00 H new ATOM 312 N HIS A 20 -2.638 4.190 -10.382 1.00 0.00 N ATOM 313 CA HIS A 20 -2.957 5.568 -9.914 1.00 0.00 C ATOM 314 C HIS A 20 -1.799 6.517 -10.245 1.00 0.00 C ATOM 315 O HIS A 20 -1.737 7.614 -9.726 1.00 0.00 O ATOM 316 CB HIS A 20 -3.162 5.572 -8.393 1.00 0.00 C ATOM 317 CG HIS A 20 -3.240 4.166 -7.864 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.446 3.528 -7.628 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.269 3.268 -7.495 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.165 2.307 -7.136 1.00 0.00 C ATOM 321 NE2 HIS A 20 -2.858 2.100 -7.042 1.00 0.00 N ATOM 0 H HIS A 20 -1.826 3.759 -9.940 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.867 5.898 -10.416 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.340 6.102 -7.912 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.077 6.110 -8.146 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.376 3.912 -7.796 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.205 3.446 -7.550 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.914 1.583 -6.852 1.00 0.00 H new ATOM 329 N GLY A 21 -0.874 6.109 -11.084 1.00 0.00 N ATOM 330 CA GLY A 21 0.281 7.002 -11.403 1.00 0.00 C ATOM 331 C GLY A 21 0.882 7.484 -10.084 1.00 0.00 C ATOM 332 O GLY A 21 1.012 8.667 -9.841 1.00 0.00 O ATOM 0 H GLY A 21 -0.871 5.205 -11.556 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.027 6.465 -11.989 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.047 7.850 -12.005 1.00 0.00 H new ATOM 336 N VAL A 22 1.208 6.568 -9.215 1.00 0.00 N ATOM 337 CA VAL A 22 1.752 6.956 -7.884 1.00 0.00 C ATOM 338 C VAL A 22 3.152 6.373 -7.667 1.00 0.00 C ATOM 339 O VAL A 22 3.644 5.592 -8.457 1.00 0.00 O ATOM 340 CB VAL A 22 0.817 6.439 -6.800 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.217 7.510 -6.463 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.096 5.186 -7.278 1.00 0.00 C ATOM 0 H VAL A 22 1.121 5.564 -9.370 1.00 0.00 H new ATOM 0 HA VAL A 22 1.825 8.043 -7.840 1.00 0.00 H new ATOM 0 HB VAL A 22 1.407 6.199 -5.915 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.886 7.138 -5.687 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.291 8.406 -6.106 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.795 7.751 -7.355 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.569 4.827 -6.493 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.487 5.419 -8.169 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.827 4.413 -7.515 1.00 0.00 H new ATOM 352 N ASN A 23 3.800 6.758 -6.591 1.00 0.00 N ATOM 353 CA ASN A 23 5.172 6.242 -6.309 1.00 0.00 C ATOM 354 C ASN A 23 5.124 5.225 -5.164 1.00 0.00 C ATOM 355 O ASN A 23 5.153 5.567 -3.990 1.00 0.00 O ATOM 356 CB ASN A 23 6.080 7.407 -5.918 1.00 0.00 C ATOM 357 CG ASN A 23 6.965 7.788 -7.104 1.00 0.00 C ATOM 358 OD1 ASN A 23 6.949 8.919 -7.549 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.742 6.888 -7.639 1.00 0.00 N ATOM 0 H ASN A 23 3.433 7.409 -5.897 1.00 0.00 H new ATOM 0 HA ASN A 23 5.563 5.755 -7.202 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.479 8.263 -5.610 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.698 7.129 -5.065 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.336 7.133 -8.431 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.756 5.939 -7.266 1.00 0.00 H new ATOM 366 N ILE A 24 5.062 3.969 -5.491 1.00 0.00 N ATOM 367 CA ILE A 24 5.022 2.934 -4.427 1.00 0.00 C ATOM 368 C ILE A 24 6.173 3.165 -3.446 1.00 0.00 C ATOM 369 O ILE A 24 6.092 2.795 -2.296 1.00 0.00 O ATOM 370 CB ILE A 24 5.111 1.554 -5.062 1.00 0.00 C ATOM 371 CG1 ILE A 24 3.978 1.415 -6.053 1.00 0.00 C ATOM 372 CG2 ILE A 24 4.942 0.475 -4.008 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.631 1.531 -5.316 1.00 0.00 C ATOM 0 H ILE A 24 5.037 3.614 -6.447 1.00 0.00 H new ATOM 0 HA ILE A 24 4.084 3.000 -3.876 1.00 0.00 H new ATOM 0 HB ILE A 24 6.082 1.444 -5.544 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.053 2.188 -6.818 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.043 0.454 -6.563 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.008 -0.506 -4.478 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.728 0.572 -3.259 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.969 0.583 -3.529 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.815 1.431 -6.032 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.557 0.742 -4.568 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.567 2.503 -4.826 1.00 0.00 H new ATOM 385 N LYS A 25 7.225 3.821 -3.869 1.00 0.00 N ATOM 386 CA LYS A 25 8.328 4.118 -2.920 1.00 0.00 C ATOM 387 C LYS A 25 7.756 5.007 -1.827 1.00 0.00 C ATOM 388 O LYS A 25 7.985 4.793 -0.656 1.00 0.00 O ATOM 389 CB LYS A 25 9.442 4.862 -3.634 1.00 0.00 C ATOM 390 CG LYS A 25 10.069 5.879 -2.678 1.00 0.00 C ATOM 391 CD LYS A 25 11.313 6.491 -3.325 1.00 0.00 C ATOM 392 CE LYS A 25 12.520 6.287 -2.409 1.00 0.00 C ATOM 393 NZ LYS A 25 13.068 7.612 -2.004 1.00 0.00 N ATOM 0 H LYS A 25 7.362 4.159 -4.822 1.00 0.00 H new ATOM 0 HA LYS A 25 8.734 3.195 -2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.199 4.159 -3.982 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.049 5.369 -4.515 1.00 0.00 H new ATOM 0 HG2 LYS A 25 9.349 6.661 -2.439 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.336 5.394 -1.739 1.00 0.00 H new ATOM 0 HD2 LYS A 25 11.497 6.027 -4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.156 7.554 -3.505 1.00 0.00 H new ATOM 0 HE2 LYS A 25 12.228 5.718 -1.527 1.00 0.00 H new ATOM 0 HE3 LYS A 25 13.286 5.707 -2.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 13.738 7.485 -1.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 13.559 8.046 -2.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.290 8.231 -1.699 1.00 0.00 H new ATOM 407 N ASP A 26 6.970 5.988 -2.204 1.00 0.00 N ATOM 408 CA ASP A 26 6.343 6.854 -1.177 1.00 0.00 C ATOM 409 C ASP A 26 5.518 5.940 -0.299 1.00 0.00 C ATOM 410 O ASP A 26 5.491 6.063 0.913 1.00 0.00 O ATOM 411 CB ASP A 26 5.428 7.902 -1.812 1.00 0.00 C ATOM 412 CG ASP A 26 6.198 8.722 -2.848 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.417 8.661 -2.843 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.554 9.405 -3.625 1.00 0.00 O ATOM 0 H ASP A 26 6.742 6.219 -3.171 1.00 0.00 H new ATOM 0 HA ASP A 26 7.109 7.389 -0.616 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.577 7.412 -2.285 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.028 8.561 -1.041 1.00 0.00 H new ATOM 419 N VAL A 27 4.876 4.983 -0.908 1.00 0.00 N ATOM 420 CA VAL A 27 4.089 4.009 -0.099 1.00 0.00 C ATOM 421 C VAL A 27 5.045 3.338 0.886 1.00 0.00 C ATOM 422 O VAL A 27 4.740 3.176 2.053 1.00 0.00 O ATOM 423 CB VAL A 27 3.462 2.953 -0.997 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.534 2.078 -0.158 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.667 3.649 -2.097 1.00 0.00 C ATOM 0 H VAL A 27 4.861 4.833 -1.917 1.00 0.00 H new ATOM 0 HA VAL A 27 3.288 4.527 0.428 1.00 0.00 H new ATOM 0 HB VAL A 27 4.235 2.331 -1.448 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.079 1.317 -0.792 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.107 1.595 0.634 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.753 2.696 0.284 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.213 2.901 -2.747 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.885 4.262 -1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.334 4.282 -2.683 1.00 0.00 H new ATOM 435 N MET A 28 6.222 2.980 0.433 1.00 0.00 N ATOM 436 CA MET A 28 7.210 2.361 1.358 1.00 0.00 C ATOM 437 C MET A 28 7.752 3.455 2.283 1.00 0.00 C ATOM 438 O MET A 28 8.396 3.182 3.276 1.00 0.00 O ATOM 439 CB MET A 28 8.363 1.752 0.556 1.00 0.00 C ATOM 440 CG MET A 28 7.805 0.848 -0.544 1.00 0.00 C ATOM 441 SD MET A 28 9.049 -0.386 -0.995 1.00 0.00 S ATOM 442 CE MET A 28 10.310 0.771 -1.586 1.00 0.00 C ATOM 0 H MET A 28 6.536 3.090 -0.531 1.00 0.00 H new ATOM 0 HA MET A 28 6.733 1.573 1.941 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.971 2.543 0.117 1.00 0.00 H new ATOM 0 HB3 MET A 28 9.015 1.179 1.216 1.00 0.00 H new ATOM 0 HG2 MET A 28 6.896 0.355 -0.199 1.00 0.00 H new ATOM 0 HG3 MET A 28 7.534 1.443 -1.416 1.00 0.00 H new ATOM 0 HE1 MET A 28 11.116 0.216 -2.066 1.00 0.00 H new ATOM 0 HE2 MET A 28 9.864 1.459 -2.305 1.00 0.00 H new ATOM 0 HE3 MET A 28 10.710 1.335 -0.743 1.00 0.00 H new ATOM 452 N ARG A 29 7.495 4.695 1.960 1.00 0.00 N ATOM 453 CA ARG A 29 7.985 5.811 2.812 1.00 0.00 C ATOM 454 C ARG A 29 7.103 5.918 4.058 1.00 0.00 C ATOM 455 O ARG A 29 7.595 6.063 5.159 1.00 0.00 O ATOM 456 CB ARG A 29 7.919 7.123 2.028 1.00 0.00 C ATOM 457 CG ARG A 29 8.683 8.213 2.784 1.00 0.00 C ATOM 458 CD ARG A 29 8.937 9.396 1.850 1.00 0.00 C ATOM 459 NE ARG A 29 9.993 9.032 0.864 1.00 0.00 N ATOM 460 CZ ARG A 29 10.536 9.955 0.119 1.00 0.00 C ATOM 461 NH1 ARG A 29 9.781 10.791 -0.541 1.00 0.00 N ATOM 462 NH2 ARG A 29 11.836 10.042 0.033 1.00 0.00 N ATOM 0 H ARG A 29 6.964 4.981 1.138 1.00 0.00 H new ATOM 0 HA ARG A 29 9.017 5.619 3.107 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.347 6.987 1.035 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.880 7.423 1.889 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.110 8.538 3.653 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.629 7.819 3.155 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.018 9.667 1.331 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.247 10.268 2.426 1.00 0.00 H new ATOM 0 HE ARG A 29 10.291 8.061 0.771 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.765 10.723 -0.474 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.207 11.512 -1.123 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.426 9.389 0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.261 10.763 -0.549 1.00 0.00 H new ATOM 476 N TRP A 30 5.806 5.843 3.903 1.00 0.00 N ATOM 477 CA TRP A 30 4.925 5.938 5.108 1.00 0.00 C ATOM 478 C TRP A 30 4.860 4.574 5.791 1.00 0.00 C ATOM 479 O TRP A 30 4.826 4.480 7.002 1.00 0.00 O ATOM 480 CB TRP A 30 3.514 6.371 4.709 1.00 0.00 C ATOM 481 CG TRP A 30 3.596 7.523 3.770 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.015 8.767 4.093 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.261 7.554 2.362 1.00 0.00 C ATOM 484 NE1 TRP A 30 3.963 9.561 2.960 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.503 8.856 1.867 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.775 6.584 1.476 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.271 9.181 0.532 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.540 6.904 0.136 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.788 8.200 -0.339 1.00 0.00 C ATOM 0 H TRP A 30 5.325 5.722 3.012 1.00 0.00 H new ATOM 0 HA TRP A 30 5.340 6.680 5.790 1.00 0.00 H new ATOM 0 HB2 TRP A 30 2.987 5.541 4.238 1.00 0.00 H new ATOM 0 HB3 TRP A 30 2.943 6.650 5.595 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.337 9.088 5.073 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.231 10.545 2.936 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.581 5.583 1.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.463 10.182 0.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.165 6.148 -0.538 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.606 8.440 -1.376 1.00 0.00 H new ATOM 575 N LEU A 37 1.018 -6.991 2.379 1.00 0.00 N ATOM 576 CA LEU A 37 0.690 -7.066 0.926 1.00 0.00 C ATOM 577 C LEU A 37 0.356 -8.515 0.579 1.00 0.00 C ATOM 578 O LEU A 37 1.129 -9.217 -0.041 1.00 0.00 O ATOM 579 CB LEU A 37 1.880 -6.597 0.085 1.00 0.00 C ATOM 580 CG LEU A 37 1.967 -5.068 0.094 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.455 -4.507 1.422 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.422 -4.643 -0.095 1.00 0.00 C ATOM 0 HA LEU A 37 -0.160 -6.419 0.710 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.803 -7.023 0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.775 -6.956 -0.939 1.00 0.00 H new ATOM 0 HG LEU A 37 1.351 -4.680 -0.717 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.525 -3.419 1.409 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.415 -4.802 1.565 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.059 -4.899 2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.487 -3.555 -0.089 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.027 -5.047 0.716 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.791 -5.023 -1.047 1.00 0.00 H new ATOM 594 N GLN A 38 -0.802 -8.960 0.975 1.00 0.00 N ATOM 595 CA GLN A 38 -1.228 -10.346 0.689 1.00 0.00 C ATOM 596 C GLN A 38 -2.326 -10.270 -0.355 1.00 0.00 C ATOM 597 O GLN A 38 -2.885 -9.211 -0.571 1.00 0.00 O ATOM 598 CB GLN A 38 -1.772 -10.982 1.972 1.00 0.00 C ATOM 599 CG GLN A 38 -0.618 -11.230 2.944 1.00 0.00 C ATOM 600 CD GLN A 38 -0.484 -12.731 3.204 1.00 0.00 C ATOM 601 OE1 GLN A 38 0.485 -13.343 2.802 1.00 0.00 O ATOM 602 NE2 GLN A 38 -1.422 -13.353 3.864 1.00 0.00 N ATOM 0 H GLN A 38 -1.482 -8.405 1.496 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.395 -10.949 0.328 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.513 -10.327 2.430 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.275 -11.921 1.741 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.311 -10.837 2.530 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.798 -10.702 3.881 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.235 -12.838 4.201 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.342 -14.354 4.043 1.00 0.00 H new ATOM 611 N PRO A 39 -2.611 -11.378 -0.974 1.00 0.00 N ATOM 612 CA PRO A 39 -3.646 -11.428 -2.004 1.00 0.00 C ATOM 613 C PRO A 39 -5.018 -11.232 -1.363 1.00 0.00 C ATOM 614 O PRO A 39 -5.716 -12.171 -1.036 1.00 0.00 O ATOM 615 CB PRO A 39 -3.474 -12.812 -2.636 1.00 0.00 C ATOM 616 CG PRO A 39 -2.720 -13.669 -1.593 1.00 0.00 C ATOM 617 CD PRO A 39 -1.961 -12.675 -0.692 1.00 0.00 C ATOM 0 HA PRO A 39 -3.564 -10.644 -2.757 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.441 -13.253 -2.877 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.912 -12.748 -3.568 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.415 -14.273 -1.009 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -2.030 -14.358 -2.080 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -2.045 -12.944 0.361 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.898 -12.650 -0.931 1.00 0.00 H new ATOM 625 N GLY A 40 -5.389 -9.997 -1.178 1.00 0.00 N ATOM 626 CA GLY A 40 -6.694 -9.673 -0.550 1.00 0.00 C ATOM 627 C GLY A 40 -6.487 -8.692 0.613 1.00 0.00 C ATOM 628 O GLY A 40 -7.364 -8.515 1.434 1.00 0.00 O ATOM 0 H GLY A 40 -4.831 -9.185 -1.441 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.365 -9.236 -1.290 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.169 -10.585 -0.188 1.00 0.00 H new ATOM 632 N ASP A 41 -5.341 -8.046 0.706 1.00 0.00 N ATOM 633 CA ASP A 41 -5.136 -7.091 1.836 1.00 0.00 C ATOM 634 C ASP A 41 -5.112 -5.658 1.302 1.00 0.00 C ATOM 635 O ASP A 41 -4.750 -5.420 0.171 1.00 0.00 O ATOM 636 CB ASP A 41 -3.811 -7.400 2.528 1.00 0.00 C ATOM 637 CG ASP A 41 -4.079 -7.910 3.945 1.00 0.00 C ATOM 638 OD1 ASP A 41 -5.057 -8.617 4.125 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.302 -7.585 4.827 1.00 0.00 O ATOM 0 H ASP A 41 -4.558 -8.140 0.060 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.953 -7.195 2.550 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.258 -8.148 1.960 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.191 -6.505 2.564 1.00 0.00 H new ATOM 644 N LYS A 42 -5.502 -4.702 2.107 1.00 0.00 N ATOM 645 CA LYS A 42 -5.517 -3.287 1.641 1.00 0.00 C ATOM 646 C LYS A 42 -4.123 -2.670 1.772 1.00 0.00 C ATOM 647 O LYS A 42 -3.299 -3.125 2.541 1.00 0.00 O ATOM 648 CB LYS A 42 -6.506 -2.491 2.494 1.00 0.00 C ATOM 649 CG LYS A 42 -7.904 -2.581 1.879 1.00 0.00 C ATOM 650 CD LYS A 42 -8.583 -3.876 2.330 1.00 0.00 C ATOM 651 CE LYS A 42 -9.012 -3.747 3.792 1.00 0.00 C ATOM 652 NZ LYS A 42 -8.377 -4.829 4.595 1.00 0.00 N ATOM 0 H LYS A 42 -5.811 -4.844 3.069 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.818 -3.258 0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.520 -2.881 3.512 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.192 -1.449 2.556 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.501 -1.721 2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.836 -2.554 0.791 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.450 -4.081 1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.899 -4.717 2.214 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.721 -2.772 4.182 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.097 -3.811 3.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.669 -4.741 5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.676 -5.755 4.227 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -7.342 -4.748 4.530 1.00 0.00 H new ATOM 666 N LEU A 43 -3.849 -1.651 1.000 1.00 0.00 N ATOM 667 CA LEU A 43 -2.508 -1.011 1.044 1.00 0.00 C ATOM 668 C LEU A 43 -2.642 0.510 0.930 1.00 0.00 C ATOM 669 O LEU A 43 -3.398 1.018 0.125 1.00 0.00 O ATOM 670 CB LEU A 43 -1.690 -1.520 -0.134 1.00 0.00 C ATOM 671 CG LEU A 43 -0.484 -2.312 0.368 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.509 -2.462 -0.772 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.199 -1.582 1.529 1.00 0.00 C ATOM 0 H LEU A 43 -4.503 -1.234 0.338 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.022 -1.257 1.988 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.309 -2.151 -0.771 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.356 -0.681 -0.744 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.821 -3.288 0.718 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.376 -3.026 -0.428 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.036 -2.992 -1.599 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.828 -1.476 -1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.055 -2.163 1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.537 -0.601 1.194 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.509 -1.461 2.349 1.00 0.00 H new ATOM 685 N THR A 44 -1.914 1.238 1.734 1.00 0.00 N ATOM 686 CA THR A 44 -1.992 2.720 1.684 1.00 0.00 C ATOM 687 C THR A 44 -1.311 3.249 0.421 1.00 0.00 C ATOM 688 O THR A 44 -0.171 2.940 0.143 1.00 0.00 O ATOM 689 CB THR A 44 -1.278 3.315 2.902 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.212 3.485 3.958 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.664 4.676 2.534 1.00 0.00 C ATOM 0 H THR A 44 -1.265 0.864 2.427 1.00 0.00 H new ATOM 0 HA THR A 44 -3.043 3.008 1.681 1.00 0.00 H new ATOM 0 HB THR A 44 -0.484 2.639 3.220 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.757 3.864 4.739 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.158 5.094 3.404 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.054 4.544 1.725 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.453 5.356 2.212 1.00 0.00 H new ATOM 699 N LEU A 45 -1.988 4.078 -0.318 1.00 0.00 N ATOM 700 CA LEU A 45 -1.371 4.673 -1.530 1.00 0.00 C ATOM 701 C LEU A 45 -1.414 6.190 -1.371 1.00 0.00 C ATOM 702 O LEU A 45 -1.908 6.896 -2.229 1.00 0.00 O ATOM 703 CB LEU A 45 -2.139 4.280 -2.797 1.00 0.00 C ATOM 704 CG LEU A 45 -1.597 2.979 -3.379 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.661 2.386 -4.291 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.343 3.260 -4.206 1.00 0.00 C ATOM 0 H LEU A 45 -2.948 4.370 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.349 4.308 -1.632 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.198 4.166 -2.565 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.059 5.076 -3.538 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.348 2.290 -2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.294 1.453 -4.719 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.566 2.190 -3.715 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -2.886 3.089 -5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.038 2.326 -4.618 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.589 3.942 -5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.418 3.713 -3.571 1.00 0.00 H new ATOM 718 N PHE A 46 -0.886 6.700 -0.282 1.00 0.00 N ATOM 719 CA PHE A 46 -0.873 8.179 -0.077 1.00 0.00 C ATOM 720 C PHE A 46 -0.215 8.815 -1.296 1.00 0.00 C ATOM 721 O PHE A 46 -0.416 9.975 -1.596 1.00 0.00 O ATOM 722 CB PHE A 46 -0.057 8.525 1.171 1.00 0.00 C ATOM 723 CG PHE A 46 -0.960 8.639 2.373 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.169 9.338 2.282 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.580 8.049 3.584 1.00 0.00 C ATOM 726 CE1 PHE A 46 -3.000 9.443 3.402 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.412 8.155 4.704 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.622 8.852 4.614 1.00 0.00 C ATOM 0 H PHE A 46 -0.465 6.155 0.470 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.890 8.548 0.052 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.696 7.757 1.345 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.475 9.464 1.017 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.460 9.796 1.348 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.355 7.512 3.654 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.934 9.980 3.332 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -1.120 7.699 5.638 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.264 8.934 5.479 1.00 0.00 H new ATOM 738 N VAL A 47 0.573 8.032 -1.984 1.00 0.00 N ATOM 739 CA VAL A 47 1.287 8.485 -3.196 1.00 0.00 C ATOM 740 C VAL A 47 0.410 9.440 -4.012 1.00 0.00 C ATOM 741 O VAL A 47 -0.776 9.231 -4.176 1.00 0.00 O ATOM 742 CB VAL A 47 1.626 7.242 -4.025 1.00 0.00 C ATOM 743 CG1 VAL A 47 2.893 6.593 -3.491 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.501 6.205 -3.929 1.00 0.00 C ATOM 0 H VAL A 47 0.752 7.059 -1.738 1.00 0.00 H new ATOM 0 HA VAL A 47 2.194 9.023 -2.920 1.00 0.00 H new ATOM 0 HB VAL A 47 1.758 7.558 -5.060 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.128 5.710 -4.085 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.719 7.302 -3.553 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.742 6.301 -2.452 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.761 5.330 -4.525 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.367 5.909 -2.889 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.426 6.638 -4.306 1.00 0.00 H new