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 -5:sc= -8.7! 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= -0.113 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= -14.1! C(o=-14!,f=-18!) USER MOD Single : A 23 ASN : amide:sc= -0.331 X(o=-0.33,f=-0.062) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 159:sc= 0 (180deg=-0.714) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 42 LYS NZ :NH3+ -164:sc= -0.0504 (180deg=-0.439) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 -5.492 6.724 -0.381 1.00 0.00 N ATOM 27 CA ILE A 3 -5.902 5.678 -1.342 1.00 0.00 C ATOM 28 C ILE A 3 -5.701 4.304 -0.701 1.00 0.00 C ATOM 29 O ILE A 3 -4.732 4.067 -0.012 1.00 0.00 O ATOM 30 CB ILE A 3 -5.048 5.780 -2.609 1.00 0.00 C ATOM 31 CG1 ILE A 3 -5.318 7.114 -3.308 1.00 0.00 C ATOM 32 CG2 ILE A 3 -5.394 4.635 -3.561 1.00 0.00 C ATOM 33 CD1 ILE A 3 -4.524 7.171 -4.616 1.00 0.00 C ATOM 0 HA ILE A 3 -6.951 5.813 -1.604 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.995 5.718 -2.333 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -6.383 7.222 -3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -5.032 7.942 -2.659 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -4.783 4.713 -4.461 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.197 3.682 -3.070 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.448 4.693 -3.832 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.715 8.121 -5.116 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -3.459 7.082 -4.400 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -4.832 6.351 -5.265 1.00 0.00 H new ATOM 45 N THR A 4 -6.607 3.397 -0.922 1.00 0.00 N ATOM 46 CA THR A 4 -6.460 2.037 -0.331 1.00 0.00 C ATOM 47 C THR A 4 -6.691 1.002 -1.429 1.00 0.00 C ATOM 48 O THR A 4 -7.773 0.895 -1.970 1.00 0.00 O ATOM 49 CB THR A 4 -7.489 1.848 0.784 1.00 0.00 C ATOM 50 OG1 THR A 4 -7.309 2.857 1.768 1.00 0.00 O ATOM 51 CG2 THR A 4 -7.306 0.470 1.422 1.00 0.00 C ATOM 0 H THR A 4 -7.445 3.537 -1.487 1.00 0.00 H new ATOM 0 HA THR A 4 -5.461 1.917 0.088 1.00 0.00 H new ATOM 0 HB THR A 4 -8.494 1.921 0.368 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.969 2.738 2.483 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.040 0.337 2.217 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.445 -0.302 0.666 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.302 0.393 1.839 1.00 0.00 H new ATOM 59 N TYR A 5 -5.683 0.250 -1.780 1.00 0.00 N ATOM 60 CA TYR A 5 -5.866 -0.756 -2.861 1.00 0.00 C ATOM 61 C TYR A 5 -5.617 -2.159 -2.337 1.00 0.00 C ATOM 62 O TYR A 5 -4.701 -2.404 -1.583 1.00 0.00 O ATOM 63 CB TYR A 5 -4.916 -0.440 -4.018 1.00 0.00 C ATOM 64 CG TYR A 5 -3.597 -1.185 -3.904 1.00 0.00 C ATOM 65 CD1 TYR A 5 -3.502 -2.547 -4.243 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.445 -0.487 -3.522 1.00 0.00 C ATOM 67 CE1 TYR A 5 -2.271 -3.192 -4.190 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.211 -1.138 -3.486 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.127 -2.491 -3.821 1.00 0.00 C ATOM 70 OH TYR A 5 0.087 -3.134 -3.798 1.00 0.00 O ATOM 0 H TYR A 5 -4.750 0.289 -1.369 1.00 0.00 H new ATOM 0 HA TYR A 5 -6.895 -0.709 -3.218 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -5.397 -0.700 -4.961 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -4.723 0.633 -4.044 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.385 -3.092 -4.544 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -2.511 0.557 -3.255 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.203 -4.241 -4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -0.322 -0.596 -3.199 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.044 -4.087 -3.987 1.00 0.00 H new ATOM 80 N ARG A 6 -6.427 -3.087 -2.745 1.00 0.00 N ATOM 81 CA ARG A 6 -6.235 -4.481 -2.284 1.00 0.00 C ATOM 82 C ARG A 6 -5.268 -5.182 -3.227 1.00 0.00 C ATOM 83 O ARG A 6 -5.387 -5.119 -4.436 1.00 0.00 O ATOM 84 CB ARG A 6 -7.584 -5.218 -2.230 1.00 0.00 C ATOM 85 CG ARG A 6 -7.969 -5.760 -3.614 1.00 0.00 C ATOM 86 CD ARG A 6 -8.367 -4.600 -4.529 1.00 0.00 C ATOM 87 NE ARG A 6 -9.395 -5.062 -5.503 1.00 0.00 N ATOM 88 CZ ARG A 6 -10.516 -4.406 -5.627 1.00 0.00 C ATOM 89 NH1 ARG A 6 -10.504 -3.105 -5.743 1.00 0.00 N ATOM 90 NH2 ARG A 6 -11.650 -5.049 -5.635 1.00 0.00 N ATOM 0 H ARG A 6 -7.214 -2.940 -3.378 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.818 -4.483 -1.277 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.525 -6.040 -1.517 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.359 -4.540 -1.872 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.131 -6.307 -4.047 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.796 -6.464 -3.522 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.759 -3.774 -3.936 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.492 -4.225 -5.059 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.223 -5.890 -6.073 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.617 -2.601 -5.737 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.381 -2.594 -5.840 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -11.661 -6.065 -5.544 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -12.526 -4.536 -5.732 1.00 0.00 H new ATOM 104 N VAL A 7 -4.295 -5.832 -2.677 1.00 0.00 N ATOM 105 CA VAL A 7 -3.296 -6.529 -3.515 1.00 0.00 C ATOM 106 C VAL A 7 -3.813 -7.928 -3.825 1.00 0.00 C ATOM 107 O VAL A 7 -3.909 -8.765 -2.963 1.00 0.00 O ATOM 108 CB VAL A 7 -1.993 -6.599 -2.727 1.00 0.00 C ATOM 109 CG1 VAL A 7 -0.841 -6.993 -3.645 1.00 0.00 C ATOM 110 CG2 VAL A 7 -1.706 -5.220 -2.135 1.00 0.00 C ATOM 0 H VAL A 7 -4.146 -5.912 -1.671 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.125 -6.003 -4.454 1.00 0.00 H new ATOM 0 HB VAL A 7 -2.089 -7.344 -1.937 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.083 -7.039 -3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.044 -7.969 -4.085 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.738 -6.252 -4.438 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -0.776 -5.254 -1.568 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -1.614 -4.491 -2.940 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -2.523 -4.930 -1.475 1.00 0.00 H new ATOM 120 N ARG A 8 -4.161 -8.175 -5.051 1.00 0.00 N ATOM 121 CA ARG A 8 -4.697 -9.518 -5.422 1.00 0.00 C ATOM 122 C ARG A 8 -3.590 -10.365 -6.043 1.00 0.00 C ATOM 123 O ARG A 8 -2.580 -9.855 -6.474 1.00 0.00 O ATOM 124 CB ARG A 8 -5.835 -9.350 -6.428 1.00 0.00 C ATOM 125 CG ARG A 8 -7.139 -9.855 -5.807 1.00 0.00 C ATOM 126 CD ARG A 8 -8.281 -9.684 -6.808 1.00 0.00 C ATOM 127 NE ARG A 8 -7.989 -10.479 -8.034 1.00 0.00 N ATOM 128 CZ ARG A 8 -8.321 -11.739 -8.089 1.00 0.00 C ATOM 129 NH1 ARG A 8 -9.480 -12.085 -8.578 1.00 0.00 N ATOM 130 NH2 ARG A 8 -7.496 -12.651 -7.654 1.00 0.00 N ATOM 0 H ARG A 8 -4.099 -7.506 -5.819 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.069 -10.016 -4.527 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.935 -8.302 -6.709 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.614 -9.905 -7.340 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.039 -10.904 -5.529 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.357 -9.302 -4.893 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -9.221 -10.012 -6.364 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.400 -8.631 -7.064 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.529 -10.038 -8.830 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.125 -11.371 -8.916 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.742 -13.070 -8.622 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.591 -12.379 -7.271 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.756 -13.636 -7.697 1.00 0.00 H new ATOM 144 N LYS A 9 -3.766 -11.659 -6.080 1.00 0.00 N ATOM 145 CA LYS A 9 -2.711 -12.530 -6.674 1.00 0.00 C ATOM 146 C LYS A 9 -2.405 -12.043 -8.088 1.00 0.00 C ATOM 147 O LYS A 9 -3.292 -11.678 -8.836 1.00 0.00 O ATOM 148 CB LYS A 9 -3.193 -13.979 -6.734 1.00 0.00 C ATOM 149 CG LYS A 9 -3.743 -14.400 -5.371 1.00 0.00 C ATOM 150 CD LYS A 9 -3.025 -15.664 -4.895 1.00 0.00 C ATOM 151 CE LYS A 9 -4.061 -16.706 -4.467 1.00 0.00 C ATOM 152 NZ LYS A 9 -3.406 -17.734 -3.610 1.00 0.00 N ATOM 0 H LYS A 9 -4.589 -12.148 -5.727 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.815 -12.481 -6.056 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.966 -14.083 -7.496 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.371 -14.634 -7.022 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.604 -13.597 -4.648 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.815 -14.583 -5.441 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.400 -16.063 -5.694 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.364 -15.428 -4.061 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.872 -16.225 -3.921 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -4.503 -17.177 -5.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.109 -18.443 -3.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.646 -18.200 -4.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.004 -17.278 -2.766 1.00 0.00 H new ATOM 166 N GLY A 10 -1.157 -12.016 -8.452 1.00 0.00 N ATOM 167 CA GLY A 10 -0.789 -11.532 -9.811 1.00 0.00 C ATOM 168 C GLY A 10 -0.661 -10.000 -9.801 1.00 0.00 C ATOM 169 O GLY A 10 -0.267 -9.400 -10.780 1.00 0.00 O ATOM 0 H GLY A 10 -0.374 -12.308 -7.868 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.152 -11.983 -10.125 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.546 -11.838 -10.533 1.00 0.00 H new ATOM 173 N ASP A 11 -0.989 -9.359 -8.704 1.00 0.00 N ATOM 174 CA ASP A 11 -0.879 -7.874 -8.649 1.00 0.00 C ATOM 175 C ASP A 11 0.539 -7.492 -8.244 1.00 0.00 C ATOM 176 O ASP A 11 1.220 -8.230 -7.561 1.00 0.00 O ATOM 177 CB ASP A 11 -1.861 -7.315 -7.615 1.00 0.00 C ATOM 178 CG ASP A 11 -3.289 -7.372 -8.165 1.00 0.00 C ATOM 179 OD1 ASP A 11 -3.581 -8.285 -8.920 1.00 0.00 O ATOM 180 OD2 ASP A 11 -4.070 -6.502 -7.816 1.00 0.00 O ATOM 0 H ASP A 11 -1.327 -9.802 -7.849 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.113 -7.461 -9.630 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.795 -7.889 -6.691 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -1.598 -6.286 -7.370 1.00 0.00 H new ATOM 185 N SER A 12 0.987 -6.341 -8.653 1.00 0.00 N ATOM 186 CA SER A 12 2.360 -5.908 -8.287 1.00 0.00 C ATOM 187 C SER A 12 2.283 -4.544 -7.607 1.00 0.00 C ATOM 188 O SER A 12 1.558 -3.677 -8.031 1.00 0.00 O ATOM 189 CB SER A 12 3.222 -5.807 -9.545 1.00 0.00 C ATOM 190 OG SER A 12 4.084 -6.935 -9.613 1.00 0.00 O ATOM 0 H SER A 12 0.461 -5.681 -9.226 1.00 0.00 H new ATOM 0 HA SER A 12 2.807 -6.635 -7.609 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.589 -5.764 -10.431 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.807 -4.888 -9.526 1.00 0.00 H new ATOM 0 HG SER A 12 4.638 -6.875 -10.419 1.00 0.00 H new ATOM 196 N LEU A 13 3.029 -4.354 -6.560 1.00 0.00 N ATOM 197 CA LEU A 13 3.017 -3.045 -5.839 1.00 0.00 C ATOM 198 C LEU A 13 3.218 -1.917 -6.848 1.00 0.00 C ATOM 199 O LEU A 13 2.388 -1.033 -6.976 1.00 0.00 O ATOM 200 CB LEU A 13 4.152 -3.058 -4.810 1.00 0.00 C ATOM 201 CG LEU A 13 3.703 -3.787 -3.531 1.00 0.00 C ATOM 202 CD1 LEU A 13 2.607 -2.989 -2.843 1.00 0.00 C ATOM 203 CD2 LEU A 13 3.143 -5.174 -3.859 1.00 0.00 C ATOM 0 H LEU A 13 3.656 -5.055 -6.164 1.00 0.00 H new ATOM 0 HA LEU A 13 2.066 -2.888 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.028 -3.552 -5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.447 -2.036 -4.570 1.00 0.00 H new ATOM 0 HG LEU A 13 4.573 -3.889 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.292 -3.509 -1.938 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.986 -2.001 -2.581 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.756 -2.884 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.833 -5.668 -2.938 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.285 -5.072 -4.523 1.00 0.00 H new ATOM 0 HD23 LEU A 13 3.912 -5.770 -4.350 1.00 0.00 H new ATOM 215 N SER A 14 4.292 -1.950 -7.582 1.00 0.00 N ATOM 216 CA SER A 14 4.528 -0.883 -8.589 1.00 0.00 C ATOM 217 C SER A 14 3.404 -0.906 -9.642 1.00 0.00 C ATOM 218 O SER A 14 2.944 0.128 -10.097 1.00 0.00 O ATOM 219 CB SER A 14 5.877 -1.114 -9.273 1.00 0.00 C ATOM 220 OG SER A 14 5.693 -1.931 -10.422 1.00 0.00 O ATOM 0 H SER A 14 5.015 -2.668 -7.529 1.00 0.00 H new ATOM 0 HA SER A 14 4.536 0.087 -8.092 1.00 0.00 H new ATOM 0 HB2 SER A 14 6.320 -0.160 -9.559 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.570 -1.592 -8.581 1.00 0.00 H new ATOM 0 HG SER A 14 6.557 -2.077 -10.861 1.00 0.00 H new ATOM 226 N SER A 15 2.960 -2.077 -10.029 1.00 0.00 N ATOM 227 CA SER A 15 1.870 -2.175 -11.049 1.00 0.00 C ATOM 228 C SER A 15 0.631 -1.449 -10.547 1.00 0.00 C ATOM 229 O SER A 15 0.052 -0.631 -11.233 1.00 0.00 O ATOM 230 CB SER A 15 1.533 -3.644 -11.302 1.00 0.00 C ATOM 231 OG SER A 15 0.336 -3.725 -12.062 1.00 0.00 O ATOM 0 H SER A 15 3.307 -2.971 -9.681 1.00 0.00 H new ATOM 0 HA SER A 15 2.206 -1.715 -11.978 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.350 -4.130 -11.835 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.413 -4.170 -10.355 1.00 0.00 H new ATOM 0 HG SER A 15 0.117 -4.666 -12.228 1.00 0.00 H new ATOM 237 N ILE A 16 0.234 -1.738 -9.349 1.00 0.00 N ATOM 238 CA ILE A 16 -0.956 -1.063 -8.770 1.00 0.00 C ATOM 239 C ILE A 16 -0.702 0.439 -8.794 1.00 0.00 C ATOM 240 O ILE A 16 -1.554 1.203 -9.189 1.00 0.00 O ATOM 241 CB ILE A 16 -1.182 -1.542 -7.335 1.00 0.00 C ATOM 242 CG1 ILE A 16 -1.815 -2.939 -7.353 1.00 0.00 C ATOM 243 CG2 ILE A 16 -2.131 -0.575 -6.632 1.00 0.00 C ATOM 244 CD1 ILE A 16 -0.845 -3.958 -6.754 1.00 0.00 C ATOM 0 H ILE A 16 0.685 -2.419 -8.737 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.848 -1.301 -9.349 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.228 -1.581 -6.809 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.746 -2.933 -6.786 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.066 -3.221 -8.376 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -2.298 -0.909 -5.608 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.692 0.423 -6.621 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -3.082 -0.547 -7.164 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.301 -4.948 -6.770 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.074 -3.973 -7.339 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.616 -3.681 -5.725 1.00 0.00 H new ATOM 256 N ALA A 17 0.474 0.868 -8.403 1.00 0.00 N ATOM 257 CA ALA A 17 0.776 2.330 -8.444 1.00 0.00 C ATOM 258 C ALA A 17 0.430 2.869 -9.830 1.00 0.00 C ATOM 259 O ALA A 17 -0.198 3.895 -9.968 1.00 0.00 O ATOM 260 CB ALA A 17 2.261 2.560 -8.225 1.00 0.00 C ATOM 0 H ALA A 17 1.230 0.274 -8.061 1.00 0.00 H new ATOM 0 HA ALA A 17 0.197 2.830 -7.668 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.472 3.629 -8.257 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.551 2.161 -7.253 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.827 2.055 -9.008 1.00 0.00 H new ATOM 266 N LYS A 18 0.857 2.179 -10.860 1.00 0.00 N ATOM 267 CA LYS A 18 0.571 2.638 -12.253 1.00 0.00 C ATOM 268 C LYS A 18 -0.923 2.937 -12.408 1.00 0.00 C ATOM 269 O LYS A 18 -1.308 3.879 -13.072 1.00 0.00 O ATOM 270 CB LYS A 18 0.974 1.544 -13.242 1.00 0.00 C ATOM 271 CG LYS A 18 1.782 2.160 -14.383 1.00 0.00 C ATOM 272 CD LYS A 18 3.254 1.764 -14.238 1.00 0.00 C ATOM 273 CE LYS A 18 3.706 1.011 -15.491 1.00 0.00 C ATOM 274 NZ LYS A 18 4.542 -0.157 -15.095 1.00 0.00 N ATOM 0 H LYS A 18 1.394 1.314 -10.794 1.00 0.00 H new ATOM 0 HA LYS A 18 1.141 3.545 -12.455 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.564 0.781 -12.735 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.086 1.051 -13.636 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.395 1.818 -15.343 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.683 3.245 -14.368 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.868 2.653 -14.094 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.388 1.137 -13.356 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.838 0.675 -16.059 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.275 1.675 -16.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.849 -0.669 -15.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.377 0.175 -14.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.985 -0.794 -14.491 1.00 0.00 H new ATOM 288 N ARG A 19 -1.766 2.150 -11.791 1.00 0.00 N ATOM 289 CA ARG A 19 -3.235 2.389 -11.890 1.00 0.00 C ATOM 290 C ARG A 19 -3.559 3.812 -11.422 1.00 0.00 C ATOM 291 O ARG A 19 -4.488 4.436 -11.897 1.00 0.00 O ATOM 292 CB ARG A 19 -3.963 1.381 -10.998 1.00 0.00 C ATOM 293 CG ARG A 19 -5.473 1.495 -11.207 1.00 0.00 C ATOM 294 CD ARG A 19 -6.199 0.906 -9.994 1.00 0.00 C ATOM 295 NE ARG A 19 -5.387 -0.208 -9.421 1.00 0.00 N ATOM 296 CZ ARG A 19 -5.614 -1.446 -9.783 1.00 0.00 C ATOM 297 NH1 ARG A 19 -6.233 -1.708 -10.905 1.00 0.00 N ATOM 298 NH2 ARG A 19 -5.213 -2.426 -9.019 1.00 0.00 N ATOM 0 H ARG A 19 -1.498 1.348 -11.220 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.558 2.270 -12.924 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.630 0.370 -11.231 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.717 1.564 -9.952 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.755 2.539 -11.342 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.767 0.966 -12.113 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.358 1.678 -9.242 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.183 0.540 -10.288 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.652 -0.004 -8.744 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.543 -0.945 -11.506 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.405 -2.675 -11.179 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.726 -2.225 -8.146 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.387 -3.392 -9.296 1.00 0.00 H new ATOM 312 N HIS A 20 -2.796 4.334 -10.500 1.00 0.00 N ATOM 313 CA HIS A 20 -3.054 5.718 -10.009 1.00 0.00 C ATOM 314 C HIS A 20 -1.866 6.624 -10.347 1.00 0.00 C ATOM 315 O HIS A 20 -1.761 7.717 -9.824 1.00 0.00 O ATOM 316 CB HIS A 20 -3.232 5.707 -8.485 1.00 0.00 C ATOM 317 CG HIS A 20 -3.356 4.296 -7.976 1.00 0.00 C ATOM 318 ND1 HIS A 20 -4.582 3.702 -7.729 1.00 0.00 N ATOM 319 CD2 HIS A 20 -2.415 3.354 -7.639 1.00 0.00 C ATOM 320 CE1 HIS A 20 -4.341 2.462 -7.264 1.00 0.00 C ATOM 321 NE2 HIS A 20 -3.041 2.203 -7.193 1.00 0.00 N ATOM 0 H HIS A 20 -2.004 3.861 -10.065 1.00 0.00 H new ATOM 0 HA HIS A 20 -3.958 6.091 -10.490 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -2.382 6.197 -8.011 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.121 6.277 -8.213 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.499 4.126 -7.873 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -1.346 3.491 -7.711 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.113 1.761 -6.982 1.00 0.00 H new ATOM 329 N GLY A 21 -0.962 6.189 -11.196 1.00 0.00 N ATOM 330 CA GLY A 21 0.221 7.043 -11.521 1.00 0.00 C ATOM 331 C GLY A 21 0.840 7.505 -10.203 1.00 0.00 C ATOM 332 O GLY A 21 1.008 8.683 -9.958 1.00 0.00 O ATOM 0 H GLY A 21 -0.994 5.288 -11.672 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.948 6.481 -12.108 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.081 7.900 -12.123 1.00 0.00 H new ATOM 336 N VAL A 22 1.136 6.578 -9.334 1.00 0.00 N ATOM 337 CA VAL A 22 1.694 6.945 -8.005 1.00 0.00 C ATOM 338 C VAL A 22 3.087 6.344 -7.803 1.00 0.00 C ATOM 339 O VAL A 22 3.569 5.573 -8.608 1.00 0.00 O ATOM 340 CB VAL A 22 0.762 6.435 -6.915 1.00 0.00 C ATOM 341 CG1 VAL A 22 -0.246 7.524 -6.563 1.00 0.00 C ATOM 342 CG2 VAL A 22 0.016 5.196 -7.394 1.00 0.00 C ATOM 0 H VAL A 22 1.014 5.577 -9.490 1.00 0.00 H new ATOM 0 HA VAL A 22 1.780 8.030 -7.954 1.00 0.00 H new ATOM 0 HB VAL A 22 1.353 6.176 -6.037 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.915 7.162 -5.782 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.283 8.408 -6.206 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.827 7.782 -7.448 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -0.647 4.842 -6.604 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.572 5.444 -8.277 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.733 4.414 -7.644 1.00 0.00 H new ATOM 352 N ASN A 23 3.740 6.707 -6.724 1.00 0.00 N ATOM 353 CA ASN A 23 5.106 6.174 -6.456 1.00 0.00 C ATOM 354 C ASN A 23 5.053 5.143 -5.326 1.00 0.00 C ATOM 355 O ASN A 23 5.088 5.467 -4.146 1.00 0.00 O ATOM 356 CB ASN A 23 6.031 7.325 -6.058 1.00 0.00 C ATOM 357 CG ASN A 23 6.996 7.630 -7.203 1.00 0.00 C ATOM 358 OD1 ASN A 23 7.116 8.763 -7.623 1.00 0.00 O ATOM 359 ND2 ASN A 23 7.694 6.662 -7.731 1.00 0.00 N ATOM 0 H ASN A 23 3.382 7.351 -6.019 1.00 0.00 H new ATOM 0 HA ASN A 23 5.487 5.693 -7.357 1.00 0.00 H new ATOM 0 HB2 ASN A 23 5.443 8.211 -5.820 1.00 0.00 H new ATOM 0 HB3 ASN A 23 6.589 7.062 -5.160 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.340 6.857 -8.496 1.00 0.00 H new ATOM 0 HD22 ASN A 23 7.594 5.710 -7.379 1.00 0.00 H new ATOM 366 N ILE A 24 4.982 3.892 -5.671 1.00 0.00 N ATOM 367 CA ILE A 24 4.937 2.844 -4.621 1.00 0.00 C ATOM 368 C ILE A 24 6.112 3.037 -3.662 1.00 0.00 C ATOM 369 O ILE A 24 6.040 2.668 -2.509 1.00 0.00 O ATOM 370 CB ILE A 24 4.983 1.475 -5.276 1.00 0.00 C ATOM 371 CG1 ILE A 24 3.818 1.366 -6.233 1.00 0.00 C ATOM 372 CG2 ILE A 24 4.830 0.386 -4.232 1.00 0.00 C ATOM 373 CD1 ILE A 24 2.497 1.478 -5.453 1.00 0.00 C ATOM 0 H ILE A 24 4.953 3.550 -6.632 1.00 0.00 H new ATOM 0 HA ILE A 24 4.012 2.921 -4.050 1.00 0.00 H new ATOM 0 HB ILE A 24 5.937 1.357 -5.791 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.876 2.154 -6.984 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.859 0.415 -6.764 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.865 -0.590 -4.716 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.641 0.460 -3.507 1.00 0.00 H new ATOM 0 HG23 ILE A 24 3.874 0.503 -3.721 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.658 1.399 -6.145 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.439 0.674 -4.719 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.457 2.440 -4.942 1.00 0.00 H new ATOM 385 N LYS A 25 7.176 3.658 -4.105 1.00 0.00 N ATOM 386 CA LYS A 25 8.304 3.913 -3.171 1.00 0.00 C ATOM 387 C LYS A 25 7.770 4.809 -2.056 1.00 0.00 C ATOM 388 O LYS A 25 8.061 4.609 -0.896 1.00 0.00 O ATOM 389 CB LYS A 25 9.462 4.612 -3.884 1.00 0.00 C ATOM 390 CG LYS A 25 8.931 5.570 -4.954 1.00 0.00 C ATOM 391 CD LYS A 25 9.790 6.835 -4.982 1.00 0.00 C ATOM 392 CE LYS A 25 11.202 6.482 -5.450 1.00 0.00 C ATOM 393 NZ LYS A 25 11.811 7.661 -6.128 1.00 0.00 N ATOM 0 H LYS A 25 7.308 3.994 -5.059 1.00 0.00 H new ATOM 0 HA LYS A 25 8.684 2.970 -2.777 1.00 0.00 H new ATOM 0 HB2 LYS A 25 10.064 5.162 -3.161 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.115 3.870 -4.343 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.947 5.086 -5.930 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.893 5.828 -4.743 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.348 7.573 -5.651 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.826 7.285 -3.990 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.814 6.182 -4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.168 5.633 -6.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 12.771 7.421 -6.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.231 7.927 -6.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 11.856 8.459 -5.463 1.00 0.00 H new ATOM 407 N ASP A 26 6.945 5.773 -2.398 1.00 0.00 N ATOM 408 CA ASP A 26 6.348 6.638 -1.346 1.00 0.00 C ATOM 409 C ASP A 26 5.515 5.730 -0.469 1.00 0.00 C ATOM 410 O ASP A 26 5.519 5.833 0.742 1.00 0.00 O ATOM 411 CB ASP A 26 5.446 7.711 -1.953 1.00 0.00 C ATOM 412 CG ASP A 26 6.214 8.527 -2.994 1.00 0.00 C ATOM 413 OD1 ASP A 26 7.431 8.432 -3.021 1.00 0.00 O ATOM 414 OD2 ASP A 26 5.572 9.244 -3.744 1.00 0.00 O ATOM 0 H ASP A 26 6.665 5.992 -3.354 1.00 0.00 H new ATOM 0 HA ASP A 26 7.134 7.147 -0.788 1.00 0.00 H new ATOM 0 HB2 ASP A 26 4.577 7.245 -2.416 1.00 0.00 H new ATOM 0 HB3 ASP A 26 5.074 8.369 -1.168 1.00 0.00 H new ATOM 419 N VAL A 27 4.824 4.808 -1.079 1.00 0.00 N ATOM 420 CA VAL A 27 4.021 3.848 -0.267 1.00 0.00 C ATOM 421 C VAL A 27 4.964 3.152 0.714 1.00 0.00 C ATOM 422 O VAL A 27 4.669 3.015 1.889 1.00 0.00 O ATOM 423 CB VAL A 27 3.377 2.804 -1.171 1.00 0.00 C ATOM 424 CG1 VAL A 27 2.471 1.911 -0.328 1.00 0.00 C ATOM 425 CG2 VAL A 27 2.560 3.518 -2.240 1.00 0.00 C ATOM 0 H VAL A 27 4.779 4.677 -2.090 1.00 0.00 H new ATOM 0 HA VAL A 27 3.234 4.382 0.266 1.00 0.00 H new ATOM 0 HB VAL A 27 4.140 2.190 -1.650 1.00 0.00 H new ATOM 0 HG11 VAL A 27 2.005 1.160 -0.966 1.00 0.00 H new ATOM 0 HG12 VAL A 27 3.063 1.416 0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.697 2.518 0.142 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.094 2.781 -2.894 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.787 4.122 -1.764 1.00 0.00 H new ATOM 0 HG23 VAL A 27 3.214 4.162 -2.828 1.00 0.00 H new ATOM 435 N MET A 28 6.117 2.744 0.249 1.00 0.00 N ATOM 436 CA MET A 28 7.097 2.096 1.157 1.00 0.00 C ATOM 437 C MET A 28 7.715 3.177 2.050 1.00 0.00 C ATOM 438 O MET A 28 8.357 2.894 3.040 1.00 0.00 O ATOM 439 CB MET A 28 8.192 1.418 0.333 1.00 0.00 C ATOM 440 CG MET A 28 7.555 0.448 -0.666 1.00 0.00 C ATOM 441 SD MET A 28 8.586 0.348 -2.152 1.00 0.00 S ATOM 442 CE MET A 28 10.113 -0.175 -1.335 1.00 0.00 C ATOM 0 H MET A 28 6.418 2.834 -0.721 1.00 0.00 H new ATOM 0 HA MET A 28 6.601 1.343 1.769 1.00 0.00 H new ATOM 0 HB2 MET A 28 8.780 2.168 -0.197 1.00 0.00 H new ATOM 0 HB3 MET A 28 8.877 0.882 0.990 1.00 0.00 H new ATOM 0 HG2 MET A 28 7.451 -0.539 -0.215 1.00 0.00 H new ATOM 0 HG3 MET A 28 6.552 0.786 -0.928 1.00 0.00 H new ATOM 0 HE1 MET A 28 10.770 -0.651 -2.063 1.00 0.00 H new ATOM 0 HE2 MET A 28 10.613 0.694 -0.908 1.00 0.00 H new ATOM 0 HE3 MET A 28 9.877 -0.884 -0.542 1.00 0.00 H new ATOM 452 N ARG A 29 7.518 4.422 1.701 1.00 0.00 N ATOM 453 CA ARG A 29 8.076 5.527 2.524 1.00 0.00 C ATOM 454 C ARG A 29 7.239 5.672 3.796 1.00 0.00 C ATOM 455 O ARG A 29 7.767 5.846 4.876 1.00 0.00 O ATOM 456 CB ARG A 29 8.025 6.834 1.727 1.00 0.00 C ATOM 457 CG ARG A 29 8.868 7.898 2.430 1.00 0.00 C ATOM 458 CD ARG A 29 8.698 9.235 1.708 1.00 0.00 C ATOM 459 NE ARG A 29 9.834 9.440 0.767 1.00 0.00 N ATOM 460 CZ ARG A 29 10.388 10.617 0.660 1.00 0.00 C ATOM 461 NH1 ARG A 29 10.201 11.329 -0.417 1.00 0.00 N ATOM 462 NH2 ARG A 29 11.129 11.080 1.630 1.00 0.00 N ATOM 0 H ARG A 29 6.993 4.718 0.878 1.00 0.00 H new ATOM 0 HA ARG A 29 9.110 5.305 2.786 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.398 6.670 0.716 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.994 7.175 1.635 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.561 7.992 3.472 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.918 7.604 2.433 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.754 9.249 1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.660 10.049 2.432 1.00 0.00 H new ATOM 0 HE ARG A 29 10.179 8.661 0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.622 10.966 -1.174 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.633 12.249 -0.502 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.275 10.522 2.471 1.00 0.00 H new ATOM 0 HH22 ARG A 29 11.562 12.000 1.547 1.00 0.00 H new ATOM 476 N TRP A 30 5.936 5.592 3.687 1.00 0.00 N ATOM 477 CA TRP A 30 5.093 5.717 4.915 1.00 0.00 C ATOM 478 C TRP A 30 5.035 4.367 5.621 1.00 0.00 C ATOM 479 O TRP A 30 5.093 4.288 6.832 1.00 0.00 O ATOM 480 CB TRP A 30 3.676 6.159 4.545 1.00 0.00 C ATOM 481 CG TRP A 30 3.746 7.322 3.615 1.00 0.00 C ATOM 482 CD1 TRP A 30 4.197 8.555 3.937 1.00 0.00 C ATOM 483 CD2 TRP A 30 3.363 7.375 2.218 1.00 0.00 C ATOM 484 NE1 TRP A 30 4.122 9.362 2.816 1.00 0.00 N ATOM 485 CE2 TRP A 30 3.613 8.678 1.729 1.00 0.00 C ATOM 486 CE3 TRP A 30 2.831 6.424 1.338 1.00 0.00 C ATOM 487 CZ2 TRP A 30 3.343 9.024 0.406 1.00 0.00 C ATOM 488 CZ3 TRP A 30 2.558 6.766 0.009 1.00 0.00 C ATOM 489 CH2 TRP A 30 2.814 8.062 -0.458 1.00 0.00 C ATOM 0 H TRP A 30 5.426 5.448 2.815 1.00 0.00 H new ATOM 0 HA TRP A 30 5.533 6.465 5.575 1.00 0.00 H new ATOM 0 HB2 TRP A 30 3.138 5.336 4.075 1.00 0.00 H new ATOM 0 HB3 TRP A 30 3.122 6.431 5.443 1.00 0.00 H new ATOM 0 HD1 TRP A 30 4.556 8.860 4.909 1.00 0.00 H new ATOM 0 HE1 TRP A 30 4.407 10.341 2.795 1.00 0.00 H new ATOM 0 HE3 TRP A 30 2.631 5.422 1.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 3.541 10.025 0.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 2.147 6.026 -0.662 1.00 0.00 H new ATOM 0 HH2 TRP A 30 2.602 8.317 -1.486 1.00 0.00 H new ATOM 575 N LEU A 37 0.895 -6.687 2.399 1.00 0.00 N ATOM 576 CA LEU A 37 0.691 -6.855 0.933 1.00 0.00 C ATOM 577 C LEU A 37 0.417 -8.332 0.660 1.00 0.00 C ATOM 578 O LEU A 37 1.231 -9.039 0.101 1.00 0.00 O ATOM 579 CB LEU A 37 1.936 -6.417 0.158 1.00 0.00 C ATOM 580 CG LEU A 37 2.038 -4.889 0.121 1.00 0.00 C ATOM 581 CD1 LEU A 37 1.672 -4.289 1.480 1.00 0.00 C ATOM 582 CD2 LEU A 37 3.469 -4.488 -0.232 1.00 0.00 C ATOM 0 HA LEU A 37 -0.146 -6.238 0.608 1.00 0.00 H new ATOM 0 HB2 LEU A 37 2.828 -6.835 0.625 1.00 0.00 H new ATOM 0 HB3 LEU A 37 1.895 -6.809 -0.858 1.00 0.00 H new ATOM 0 HG LEU A 37 1.343 -4.512 -0.629 1.00 0.00 H new ATOM 0 HD11 LEU A 37 1.751 -3.203 1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 37 0.650 -4.567 1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.354 -4.669 2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.546 -3.401 -0.259 1.00 0.00 H new ATOM 0 HD22 LEU A 37 4.153 -4.881 0.520 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.730 -4.895 -1.209 1.00 0.00 H new ATOM 594 N GLN A 38 -0.732 -8.795 1.057 1.00 0.00 N ATOM 595 CA GLN A 38 -1.097 -10.213 0.843 1.00 0.00 C ATOM 596 C GLN A 38 -2.166 -10.248 -0.231 1.00 0.00 C ATOM 597 O GLN A 38 -2.757 -9.228 -0.536 1.00 0.00 O ATOM 598 CB GLN A 38 -1.648 -10.802 2.143 1.00 0.00 C ATOM 599 CG GLN A 38 -0.993 -10.108 3.339 1.00 0.00 C ATOM 600 CD GLN A 38 -0.989 -11.056 4.539 1.00 0.00 C ATOM 601 OE1 GLN A 38 -1.913 -11.823 4.727 1.00 0.00 O ATOM 602 NE2 GLN A 38 0.022 -11.038 5.365 1.00 0.00 N ATOM 0 H GLN A 38 -1.444 -8.238 1.529 1.00 0.00 H new ATOM 0 HA GLN A 38 -0.228 -10.797 0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -2.730 -10.673 2.183 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.453 -11.874 2.180 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.027 -9.816 3.090 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.535 -9.195 3.585 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.798 -10.395 5.208 1.00 0.00 H new ATOM 0 HE22 GLN A 38 0.036 -11.667 6.168 1.00 0.00 H new ATOM 611 N PRO A 39 -2.390 -11.405 -0.777 1.00 0.00 N ATOM 612 CA PRO A 39 -3.390 -11.567 -1.829 1.00 0.00 C ATOM 613 C PRO A 39 -4.785 -11.399 -1.235 1.00 0.00 C ATOM 614 O PRO A 39 -5.438 -12.346 -0.846 1.00 0.00 O ATOM 615 CB PRO A 39 -3.137 -12.980 -2.362 1.00 0.00 C ATOM 616 CG PRO A 39 -2.381 -13.732 -1.243 1.00 0.00 C ATOM 617 CD PRO A 39 -1.699 -12.650 -0.386 1.00 0.00 C ATOM 0 HA PRO A 39 -3.322 -10.830 -2.629 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -4.076 -13.480 -2.602 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -2.548 -12.951 -3.279 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -3.067 -14.329 -0.643 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -1.645 -14.418 -1.663 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -1.812 -12.853 0.679 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -0.629 -12.595 -0.588 1.00 0.00 H new ATOM 625 N GLY A 40 -5.227 -10.176 -1.157 1.00 0.00 N ATOM 626 CA GLY A 40 -6.562 -9.880 -0.582 1.00 0.00 C ATOM 627 C GLY A 40 -6.416 -8.864 0.561 1.00 0.00 C ATOM 628 O GLY A 40 -7.316 -8.700 1.360 1.00 0.00 O ATOM 0 H GLY A 40 -4.708 -9.357 -1.474 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -7.222 -9.483 -1.353 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -7.021 -10.797 -0.211 1.00 0.00 H new ATOM 632 N ASP A 41 -5.299 -8.173 0.657 1.00 0.00 N ATOM 633 CA ASP A 41 -5.148 -7.182 1.765 1.00 0.00 C ATOM 634 C ASP A 41 -5.114 -5.769 1.182 1.00 0.00 C ATOM 635 O ASP A 41 -4.733 -5.572 0.050 1.00 0.00 O ATOM 636 CB ASP A 41 -3.851 -7.453 2.520 1.00 0.00 C ATOM 637 CG ASP A 41 -4.140 -8.297 3.760 1.00 0.00 C ATOM 638 OD1 ASP A 41 -4.993 -9.164 3.677 1.00 0.00 O ATOM 639 OD2 ASP A 41 -3.500 -8.063 4.772 1.00 0.00 O ATOM 0 H ASP A 41 -4.502 -8.253 0.026 1.00 0.00 H new ATOM 0 HA ASP A 41 -5.991 -7.273 2.450 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -3.144 -7.972 1.872 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.385 -6.511 2.810 1.00 0.00 H new ATOM 644 N LYS A 42 -5.517 -4.786 1.944 1.00 0.00 N ATOM 645 CA LYS A 42 -5.523 -3.389 1.422 1.00 0.00 C ATOM 646 C LYS A 42 -4.132 -2.763 1.566 1.00 0.00 C ATOM 647 O LYS A 42 -3.301 -3.231 2.318 1.00 0.00 O ATOM 648 CB LYS A 42 -6.541 -2.566 2.210 1.00 0.00 C ATOM 649 CG LYS A 42 -7.853 -2.491 1.422 1.00 0.00 C ATOM 650 CD LYS A 42 -8.384 -3.903 1.171 1.00 0.00 C ATOM 651 CE LYS A 42 -9.637 -3.827 0.295 1.00 0.00 C ATOM 652 NZ LYS A 42 -10.695 -3.055 1.006 1.00 0.00 N ATOM 0 H LYS A 42 -5.842 -4.891 2.905 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.793 -3.401 0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.715 -3.020 3.186 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -6.154 -1.563 2.390 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.589 -1.908 1.976 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.690 -1.979 0.474 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -7.621 -4.509 0.682 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -8.618 -4.389 2.118 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -9.400 -3.349 -0.656 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.996 -4.831 0.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -11.615 -3.227 0.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.738 -3.358 2.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.472 -2.040 0.963 1.00 0.00 H new ATOM 666 N LEU A 43 -3.871 -1.723 0.821 1.00 0.00 N ATOM 667 CA LEU A 43 -2.534 -1.073 0.871 1.00 0.00 C ATOM 668 C LEU A 43 -2.675 0.449 0.791 1.00 0.00 C ATOM 669 O LEU A 43 -3.435 0.971 0.000 1.00 0.00 O ATOM 670 CB LEU A 43 -1.720 -1.548 -0.323 1.00 0.00 C ATOM 671 CG LEU A 43 -0.478 -2.291 0.159 1.00 0.00 C ATOM 672 CD1 LEU A 43 0.502 -2.399 -0.998 1.00 0.00 C ATOM 673 CD2 LEU A 43 0.188 -1.530 1.309 1.00 0.00 C ATOM 0 H LEU A 43 -4.534 -1.294 0.175 1.00 0.00 H new ATOM 0 HA LEU A 43 -2.044 -1.337 1.808 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.326 -2.202 -0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -1.429 -0.696 -0.938 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.766 -3.281 0.513 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.396 -2.928 -0.669 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.038 -2.946 -1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.776 -1.400 -1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.072 -2.074 1.641 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.480 -0.537 0.967 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.513 -1.437 2.138 1.00 0.00 H new ATOM 685 N THR A 44 -1.942 1.161 1.603 1.00 0.00 N ATOM 686 CA THR A 44 -2.022 2.643 1.581 1.00 0.00 C ATOM 687 C THR A 44 -1.353 3.191 0.322 1.00 0.00 C ATOM 688 O THR A 44 -0.202 2.922 0.051 1.00 0.00 O ATOM 689 CB THR A 44 -1.294 3.214 2.802 1.00 0.00 C ATOM 690 OG1 THR A 44 -2.224 3.408 3.857 1.00 0.00 O ATOM 691 CG2 THR A 44 -0.643 4.559 2.438 1.00 0.00 C ATOM 0 H THR A 44 -1.288 0.774 2.284 1.00 0.00 H new ATOM 0 HA THR A 44 -3.073 2.933 1.595 1.00 0.00 H new ATOM 0 HB THR A 44 -0.520 2.515 3.120 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.760 3.772 4.640 1.00 0.00 H new ATOM 0 HG21 THR A 44 -0.127 4.961 3.310 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.072 4.410 1.629 1.00 0.00 H new ATOM 0 HG23 THR A 44 -1.413 5.261 2.117 1.00 0.00 H new ATOM 699 N LEU A 45 -2.052 3.992 -0.426 1.00 0.00 N ATOM 700 CA LEU A 45 -1.443 4.602 -1.636 1.00 0.00 C ATOM 701 C LEU A 45 -1.456 6.115 -1.443 1.00 0.00 C ATOM 702 O LEU A 45 -1.953 6.849 -2.274 1.00 0.00 O ATOM 703 CB LEU A 45 -2.241 4.253 -2.897 1.00 0.00 C ATOM 704 CG LEU A 45 -1.724 2.964 -3.526 1.00 0.00 C ATOM 705 CD1 LEU A 45 -2.805 2.415 -4.447 1.00 0.00 C ATOM 706 CD2 LEU A 45 -0.474 3.253 -4.357 1.00 0.00 C ATOM 0 H LEU A 45 -3.023 4.252 -0.251 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.430 4.221 -1.763 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -3.296 4.143 -2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -2.168 5.069 -3.616 1.00 0.00 H new ATOM 0 HG LEU A 45 -1.478 2.247 -2.743 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -2.455 1.491 -4.908 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -3.707 2.213 -3.869 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.027 3.147 -5.224 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.111 2.327 -4.803 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.718 3.964 -5.146 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.300 3.674 -3.716 1.00 0.00 H new ATOM 718 N PHE A 46 -0.897 6.590 -0.352 1.00 0.00 N ATOM 719 CA PHE A 46 -0.855 8.064 -0.116 1.00 0.00 C ATOM 720 C PHE A 46 -0.220 8.716 -1.339 1.00 0.00 C ATOM 721 O PHE A 46 -0.424 9.881 -1.619 1.00 0.00 O ATOM 722 CB PHE A 46 -0.003 8.372 1.119 1.00 0.00 C ATOM 723 CG PHE A 46 -0.869 8.432 2.354 1.00 0.00 C ATOM 724 CD1 PHE A 46 -2.106 9.084 2.317 1.00 0.00 C ATOM 725 CD2 PHE A 46 -0.425 7.835 3.542 1.00 0.00 C ATOM 726 CE1 PHE A 46 -2.901 9.141 3.468 1.00 0.00 C ATOM 727 CE2 PHE A 46 -1.222 7.891 4.690 1.00 0.00 C ATOM 728 CZ PHE A 46 -2.458 8.544 4.655 1.00 0.00 C ATOM 0 H PHE A 46 -0.471 6.021 0.379 1.00 0.00 H new ATOM 0 HA PHE A 46 -1.863 8.446 0.048 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.763 7.606 1.241 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.515 9.321 0.984 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -2.448 9.543 1.401 1.00 0.00 H new ATOM 0 HD2 PHE A 46 0.531 7.333 3.571 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.856 9.645 3.441 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -0.882 7.429 5.605 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.071 8.588 5.543 1.00 0.00 H new ATOM 738 N VAL A 47 0.547 7.941 -2.059 1.00 0.00 N ATOM 739 CA VAL A 47 1.226 8.413 -3.282 1.00 0.00 C ATOM 740 C VAL A 47 0.302 9.345 -4.072 1.00 0.00 C ATOM 741 O VAL A 47 -0.877 9.091 -4.219 1.00 0.00 O ATOM 742 CB VAL A 47 1.573 7.180 -4.124 1.00 0.00 C ATOM 743 CG1 VAL A 47 2.837 6.521 -3.589 1.00 0.00 C ATOM 744 CG2 VAL A 47 0.444 6.146 -4.046 1.00 0.00 C ATOM 0 H VAL A 47 0.732 6.964 -1.833 1.00 0.00 H new ATOM 0 HA VAL A 47 2.128 8.969 -3.027 1.00 0.00 H new ATOM 0 HB VAL A 47 1.717 7.508 -5.154 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.075 5.646 -4.194 1.00 0.00 H new ATOM 0 HG12 VAL A 47 3.664 7.230 -3.635 1.00 0.00 H new ATOM 0 HG13 VAL A 47 2.678 6.215 -2.555 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.705 5.276 -4.649 1.00 0.00 H new ATOM 0 HG22 VAL A 47 0.302 5.840 -3.010 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -0.479 6.586 -4.424 1.00 0.00 H new