USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 233 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc=-0.00054 X(o=-0.00054,f=0) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.308 X(o=-0.31,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 130:sc= -1.01 USER MOD Single : A 23 THR OG1 : rot -62:sc= 1.15 USER MOD Single : A 31 SER OG : rot 64:sc= 1.22 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -18.558 -0.149 -11.006 1.00 0.00 N ATOM 2 CA SER A 1 -17.119 -0.012 -11.354 1.00 0.00 C ATOM 3 C SER A 1 -16.275 -1.048 -10.621 1.00 0.00 C ATOM 4 O SER A 1 -16.643 -1.516 -9.544 1.00 0.00 O ATOM 5 CB SER A 1 -16.661 1.400 -10.987 1.00 0.00 C ATOM 6 OG SER A 1 -15.733 1.897 -11.934 1.00 0.00 O ATOM 0 H1 SER A 1 -19.109 0.568 -11.519 1.00 0.00 H new ATOM 0 H2 SER A 1 -18.891 -1.097 -11.273 1.00 0.00 H new ATOM 0 H3 SER A 1 -18.682 -0.014 -9.982 1.00 0.00 H new ATOM 0 HA SER A 1 -16.991 -0.182 -12.423 1.00 0.00 H new ATOM 0 HB2 SER A 1 -17.524 2.064 -10.936 1.00 0.00 H new ATOM 0 HB3 SER A 1 -16.206 1.392 -9.997 1.00 0.00 H new ATOM 0 HG SER A 1 -15.457 2.802 -11.678 1.00 0.00 H new ATOM 14 N VAL A 2 -15.137 -1.400 -11.211 1.00 0.00 N ATOM 15 CA VAL A 2 -14.238 -2.381 -10.614 1.00 0.00 C ATOM 16 C VAL A 2 -13.251 -1.711 -9.662 1.00 0.00 C ATOM 17 O VAL A 2 -12.036 -1.866 -9.797 1.00 0.00 O ATOM 18 CB VAL A 2 -13.456 -3.155 -11.693 1.00 0.00 C ATOM 19 CG1 VAL A 2 -12.665 -4.293 -11.066 1.00 0.00 C ATOM 20 CG2 VAL A 2 -14.402 -3.680 -12.764 1.00 0.00 C ATOM 0 H VAL A 2 -14.816 -1.021 -12.102 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.857 -3.083 -10.055 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.751 -2.471 -12.166 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.119 -4.828 -11.843 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.960 -3.889 -10.340 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.349 -4.978 -10.565 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.832 -4.224 -13.518 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -15.132 -4.349 -12.308 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.920 -2.844 -13.234 1.00 0.00 H new ATOM 30 N GLN A 3 -13.781 -0.964 -8.699 1.00 0.00 N ATOM 31 CA GLN A 3 -12.949 -0.270 -7.722 1.00 0.00 C ATOM 32 C GLN A 3 -12.092 -1.257 -6.937 1.00 0.00 C ATOM 33 O GLN A 3 -12.140 -2.463 -7.175 1.00 0.00 O ATOM 34 CB GLN A 3 -13.823 0.542 -6.764 1.00 0.00 C ATOM 35 CG GLN A 3 -15.020 -0.229 -6.232 1.00 0.00 C ATOM 36 CD GLN A 3 -15.252 0.005 -4.752 1.00 0.00 C ATOM 37 OE1 GLN A 3 -15.353 -0.940 -3.971 1.00 0.00 O ATOM 38 NE2 GLN A 3 -15.340 1.270 -4.359 1.00 0.00 N ATOM 0 H GLN A 3 -14.784 -0.824 -8.574 1.00 0.00 H new ATOM 0 HA GLN A 3 -12.286 0.407 -8.261 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -13.214 0.876 -5.924 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -14.176 1.436 -7.277 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -15.912 0.063 -6.787 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -14.870 -1.294 -6.409 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -15.250 2.023 -5.041 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -15.497 1.489 -3.375 1.00 0.00 H new ATOM 47 N ILE A 4 -11.307 -0.734 -5.999 1.00 0.00 N ATOM 48 CA ILE A 4 -10.439 -1.568 -5.179 1.00 0.00 C ATOM 49 C ILE A 4 -9.824 -0.760 -4.036 1.00 0.00 C ATOM 50 O ILE A 4 -8.603 -0.636 -3.935 1.00 0.00 O ATOM 51 CB ILE A 4 -9.312 -2.205 -6.020 1.00 0.00 C ATOM 52 CG1 ILE A 4 -8.484 -3.169 -5.165 1.00 0.00 C ATOM 53 CG2 ILE A 4 -8.426 -1.127 -6.630 1.00 0.00 C ATOM 54 CD1 ILE A 4 -8.835 -4.624 -5.384 1.00 0.00 C ATOM 0 H ILE A 4 -11.255 0.263 -5.789 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.058 -2.363 -4.763 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.766 -2.773 -6.832 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.427 -3.021 -5.386 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -8.627 -2.923 -4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -7.637 -1.595 -7.219 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -9.026 -0.483 -7.273 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -7.979 -0.530 -5.835 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.210 -5.249 -4.746 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -9.884 -4.787 -5.136 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.665 -4.886 -6.428 1.00 0.00 H new ATOM 66 N LEU A 5 -10.681 -0.214 -3.179 1.00 0.00 N ATOM 67 CA LEU A 5 -10.223 0.583 -2.046 1.00 0.00 C ATOM 68 C LEU A 5 -9.301 -0.227 -1.136 1.00 0.00 C ATOM 69 O LEU A 5 -8.529 0.338 -0.361 1.00 0.00 O ATOM 70 CB LEU A 5 -11.412 1.119 -1.240 1.00 0.00 C ATOM 71 CG LEU A 5 -12.615 0.179 -1.126 1.00 0.00 C ATOM 72 CD1 LEU A 5 -12.183 -1.198 -0.646 1.00 0.00 C ATOM 73 CD2 LEU A 5 -13.660 0.766 -0.190 1.00 0.00 C ATOM 0 H LEU A 5 -11.694 -0.308 -3.247 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.659 1.426 -2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -11.066 1.360 -0.235 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -11.745 2.052 -1.695 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.057 0.070 -2.116 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -13.055 -1.848 -0.573 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -11.472 -1.623 -1.354 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -11.712 -1.111 0.333 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.509 0.086 -0.120 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -13.225 0.906 0.799 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.997 1.727 -0.578 1.00 0.00 H new ATOM 85 N ARG A 6 -9.383 -1.551 -1.232 1.00 0.00 N ATOM 86 CA ARG A 6 -8.552 -2.429 -0.415 1.00 0.00 C ATOM 87 C ARG A 6 -7.099 -2.384 -0.872 1.00 0.00 C ATOM 88 O ARG A 6 -6.746 -2.954 -1.905 1.00 0.00 O ATOM 89 CB ARG A 6 -9.076 -3.865 -0.478 1.00 0.00 C ATOM 90 CG ARG A 6 -8.488 -4.773 0.590 1.00 0.00 C ATOM 91 CD ARG A 6 -9.165 -4.564 1.935 1.00 0.00 C ATOM 92 NE ARG A 6 -8.998 -5.717 2.817 1.00 0.00 N ATOM 93 CZ ARG A 6 -9.194 -5.676 4.134 1.00 0.00 C ATOM 94 NH1 ARG A 6 -9.564 -4.547 4.722 1.00 0.00 N ATOM 95 NH2 ARG A 6 -9.017 -6.770 4.862 1.00 0.00 N ATOM 0 H ARG A 6 -10.016 -2.039 -1.866 1.00 0.00 H new ATOM 0 HA ARG A 6 -8.599 -2.077 0.616 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.161 -3.852 -0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.854 -4.282 -1.460 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.597 -5.814 0.285 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -7.420 -4.579 0.685 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -8.751 -3.677 2.415 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.228 -4.376 1.781 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.715 -6.604 2.400 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.700 -3.703 4.166 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.712 -4.522 5.731 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -8.731 -7.640 4.413 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.166 -6.741 5.871 1.00 0.00 H new ATOM 109 N CYS A 7 -6.260 -1.705 -0.097 1.00 0.00 N ATOM 110 CA CYS A 7 -4.844 -1.586 -0.423 1.00 0.00 C ATOM 111 C CYS A 7 -3.983 -2.270 0.638 1.00 0.00 C ATOM 112 O CYS A 7 -3.509 -1.626 1.576 1.00 0.00 O ATOM 113 CB CYS A 7 -4.451 -0.113 -0.552 1.00 0.00 C ATOM 114 SG CYS A 7 -3.586 0.294 -2.103 1.00 0.00 S ATOM 0 H CYS A 7 -6.536 -1.229 0.762 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.671 -2.083 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.350 0.499 -0.479 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.812 0.156 0.289 1.00 0.00 H new ATOM 119 N PRO A 8 -3.770 -3.590 0.505 1.00 0.00 N ATOM 120 CA PRO A 8 -2.962 -4.361 1.456 1.00 0.00 C ATOM 121 C PRO A 8 -1.571 -3.766 1.655 1.00 0.00 C ATOM 122 O PRO A 8 -1.236 -2.735 1.072 1.00 0.00 O ATOM 123 CB PRO A 8 -2.863 -5.743 0.806 1.00 0.00 C ATOM 124 CG PRO A 8 -4.049 -5.831 -0.088 1.00 0.00 C ATOM 125 CD PRO A 8 -4.297 -4.433 -0.583 1.00 0.00 C ATOM 0 HA PRO A 8 -3.410 -4.374 2.449 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.935 -5.850 0.244 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.874 -6.534 1.556 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.862 -6.512 -0.918 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.916 -6.214 0.450 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.782 -4.242 -1.525 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.357 -4.250 -0.756 1.00 0.00 H new ATOM 133 N ASP A 9 -0.766 -4.425 2.484 1.00 0.00 N ATOM 134 CA ASP A 9 0.589 -3.964 2.763 1.00 0.00 C ATOM 135 C ASP A 9 1.382 -3.787 1.472 1.00 0.00 C ATOM 136 O ASP A 9 1.264 -4.588 0.544 1.00 0.00 O ATOM 137 CB ASP A 9 1.307 -4.953 3.684 1.00 0.00 C ATOM 138 CG ASP A 9 1.187 -6.385 3.201 1.00 0.00 C ATOM 139 OD1 ASP A 9 1.885 -6.744 2.228 1.00 0.00 O ATOM 140 OD2 ASP A 9 0.397 -7.149 3.793 1.00 0.00 O ATOM 0 H ASP A 9 -1.029 -5.280 2.974 1.00 0.00 H new ATOM 0 HA ASP A 9 0.521 -2.997 3.261 1.00 0.00 H new ATOM 0 HB2 ASP A 9 2.361 -4.683 3.752 1.00 0.00 H new ATOM 0 HB3 ASP A 9 0.893 -4.876 4.689 1.00 0.00 H new ATOM 145 N GLY A 10 2.189 -2.733 1.420 1.00 0.00 N ATOM 146 CA GLY A 10 2.987 -2.468 0.237 1.00 0.00 C ATOM 147 C GLY A 10 2.347 -1.442 -0.676 1.00 0.00 C ATOM 148 O GLY A 10 3.037 -0.757 -1.431 1.00 0.00 O ATOM 0 H GLY A 10 2.305 -2.058 2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.973 -2.116 0.539 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.135 -3.397 -0.313 1.00 0.00 H new ATOM 152 N MET A 11 1.023 -1.335 -0.608 1.00 0.00 N ATOM 153 CA MET A 11 0.290 -0.383 -1.436 1.00 0.00 C ATOM 154 C MET A 11 -0.777 0.339 -0.619 1.00 0.00 C ATOM 155 O MET A 11 -1.620 -0.294 0.015 1.00 0.00 O ATOM 156 CB MET A 11 -0.356 -1.100 -2.622 1.00 0.00 C ATOM 157 CG MET A 11 -0.360 -0.277 -3.900 1.00 0.00 C ATOM 158 SD MET A 11 -1.193 -1.114 -5.262 1.00 0.00 S ATOM 159 CE MET A 11 -0.064 -0.775 -6.610 1.00 0.00 C ATOM 0 H MET A 11 0.437 -1.895 0.011 1.00 0.00 H new ATOM 0 HA MET A 11 0.998 0.357 -1.810 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.174 -2.035 -2.803 1.00 0.00 H new ATOM 0 HB3 MET A 11 -1.383 -1.360 -2.364 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.850 0.678 -3.711 1.00 0.00 H new ATOM 0 HG3 MET A 11 0.668 -0.056 -4.188 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.443 -1.230 -7.525 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.023 0.303 -6.749 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.916 -1.191 -6.377 1.00 0.00 H new ATOM 169 N GLN A 12 -0.733 1.667 -0.641 1.00 0.00 N ATOM 170 CA GLN A 12 -1.696 2.475 0.098 1.00 0.00 C ATOM 171 C GLN A 12 -2.177 3.654 -0.742 1.00 0.00 C ATOM 172 O GLN A 12 -1.738 3.839 -1.879 1.00 0.00 O ATOM 173 CB GLN A 12 -1.076 2.981 1.401 1.00 0.00 C ATOM 174 CG GLN A 12 -0.918 1.902 2.460 1.00 0.00 C ATOM 175 CD GLN A 12 -2.060 1.895 3.459 1.00 0.00 C ATOM 176 OE1 GLN A 12 -1.888 2.268 4.619 1.00 0.00 O ATOM 177 NE2 GLN A 12 -3.236 1.469 3.010 1.00 0.00 N ATOM 0 H GLN A 12 -0.041 2.206 -1.162 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.555 1.846 0.333 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -0.098 3.412 1.185 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.696 3.783 1.801 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.858 0.928 1.975 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.023 2.053 2.990 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -3.333 1.169 2.040 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.041 1.442 3.635 1.00 0.00 H new ATOM 186 N MET A 13 -3.080 4.448 -0.176 1.00 0.00 N ATOM 187 CA MET A 13 -3.621 5.609 -0.873 1.00 0.00 C ATOM 188 C MET A 13 -2.653 6.785 -0.801 1.00 0.00 C ATOM 189 O MET A 13 -2.057 7.048 0.244 1.00 0.00 O ATOM 190 CB MET A 13 -4.971 6.006 -0.275 1.00 0.00 C ATOM 191 CG MET A 13 -6.053 4.957 -0.464 1.00 0.00 C ATOM 192 SD MET A 13 -6.427 4.650 -2.200 1.00 0.00 S ATOM 193 CE MET A 13 -8.122 4.085 -2.086 1.00 0.00 C ATOM 0 H MET A 13 -3.452 4.309 0.763 1.00 0.00 H new ATOM 0 HA MET A 13 -3.761 5.341 -1.920 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.845 6.197 0.791 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.300 6.941 -0.730 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.737 4.026 0.006 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.960 5.280 0.047 1.00 0.00 H new ATOM 0 HE1 MET A 13 -8.496 3.854 -3.083 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.166 3.190 -1.466 1.00 0.00 H new ATOM 0 HE3 MET A 13 -8.737 4.866 -1.639 1.00 0.00 H new ATOM 203 N LEU A 14 -2.501 7.493 -1.917 1.00 0.00 N ATOM 204 CA LEU A 14 -1.605 8.642 -1.974 1.00 0.00 C ATOM 205 C LEU A 14 -2.391 9.951 -1.960 1.00 0.00 C ATOM 206 O LEU A 14 -3.615 9.950 -1.839 1.00 0.00 O ATOM 207 CB LEU A 14 -0.720 8.572 -3.221 1.00 0.00 C ATOM 208 CG LEU A 14 -1.441 8.811 -4.549 1.00 0.00 C ATOM 209 CD1 LEU A 14 -0.505 9.471 -5.550 1.00 0.00 C ATOM 210 CD2 LEU A 14 -1.989 7.505 -5.103 1.00 0.00 C ATOM 0 H LEU A 14 -2.986 7.291 -2.791 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.969 8.615 -1.089 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.078 9.308 -3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.246 7.591 -3.255 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.281 9.483 -4.371 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.033 9.634 -6.489 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.165 10.428 -5.154 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.355 8.825 -5.725 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.498 7.696 -6.048 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.168 6.807 -5.268 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -2.694 7.075 -4.391 1.00 0.00 H new ATOM 222 N ARG A 15 -1.676 11.064 -2.082 1.00 0.00 N ATOM 223 CA ARG A 15 -2.302 12.382 -2.079 1.00 0.00 C ATOM 224 C ARG A 15 -3.316 12.511 -3.213 1.00 0.00 C ATOM 225 O ARG A 15 -4.373 13.118 -3.046 1.00 0.00 O ATOM 226 CB ARG A 15 -1.240 13.475 -2.204 1.00 0.00 C ATOM 227 CG ARG A 15 -0.108 13.343 -1.196 1.00 0.00 C ATOM 228 CD ARG A 15 -0.296 14.284 -0.018 1.00 0.00 C ATOM 229 NE ARG A 15 0.955 14.517 0.701 1.00 0.00 N ATOM 230 CZ ARG A 15 1.020 15.006 1.938 1.00 0.00 C ATOM 231 NH1 ARG A 15 -0.091 15.313 2.597 1.00 0.00 N ATOM 232 NH2 ARG A 15 2.199 15.184 2.519 1.00 0.00 N ATOM 0 H ARG A 15 -0.661 11.080 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.828 12.501 -1.132 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.823 13.451 -3.211 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.715 14.448 -2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.058 12.315 -0.837 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.842 13.557 -1.685 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.693 15.235 -0.373 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.035 13.866 0.666 1.00 0.00 H new ATOM 0 HE ARG A 15 1.830 14.292 0.227 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.000 15.175 2.156 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.035 15.687 3.544 1.00 0.00 H new ATOM 0 HH21 ARG A 15 3.055 14.946 2.018 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.249 15.559 3.466 1.00 0.00 H new ATOM 246 N SER A 16 -2.985 11.939 -4.364 1.00 0.00 N ATOM 247 CA SER A 16 -3.865 11.991 -5.525 1.00 0.00 C ATOM 248 C SER A 16 -5.159 11.225 -5.266 1.00 0.00 C ATOM 249 O SER A 16 -6.217 11.578 -5.789 1.00 0.00 O ATOM 250 CB SER A 16 -3.158 11.419 -6.752 1.00 0.00 C ATOM 251 OG SER A 16 -2.361 12.404 -7.389 1.00 0.00 O ATOM 0 H SER A 16 -2.113 11.433 -4.519 1.00 0.00 H new ATOM 0 HA SER A 16 -4.115 13.035 -5.711 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.532 10.577 -6.455 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.897 11.035 -7.455 1.00 0.00 H new ATOM 0 HG SER A 16 -1.918 12.011 -8.170 1.00 0.00 H new ATOM 257 N GLY A 17 -5.067 10.176 -4.457 1.00 0.00 N ATOM 258 CA GLY A 17 -6.238 9.376 -4.144 1.00 0.00 C ATOM 259 C GLY A 17 -6.075 7.927 -4.557 1.00 0.00 C ATOM 260 O GLY A 17 -6.596 7.025 -3.900 1.00 0.00 O ATOM 0 H GLY A 17 -4.204 9.865 -4.012 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.433 9.426 -3.073 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.108 9.798 -4.646 1.00 0.00 H new ATOM 264 N GLN A 18 -5.351 7.703 -5.648 1.00 0.00 N ATOM 265 CA GLN A 18 -5.119 6.354 -6.148 1.00 0.00 C ATOM 266 C GLN A 18 -4.381 5.511 -5.112 1.00 0.00 C ATOM 267 O GLN A 18 -4.271 5.899 -3.949 1.00 0.00 O ATOM 268 CB GLN A 18 -4.321 6.402 -7.454 1.00 0.00 C ATOM 269 CG GLN A 18 -5.084 5.861 -8.653 1.00 0.00 C ATOM 270 CD GLN A 18 -5.627 6.962 -9.544 1.00 0.00 C ATOM 271 OE1 GLN A 18 -6.343 7.852 -9.083 1.00 0.00 O ATOM 272 NE2 GLN A 18 -5.289 6.907 -10.826 1.00 0.00 N ATOM 0 H GLN A 18 -4.915 8.439 -6.203 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.087 5.891 -6.342 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.029 7.433 -7.654 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -3.402 5.829 -7.330 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.426 5.217 -9.237 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -5.910 5.241 -8.304 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.693 6.151 -11.164 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -5.625 7.620 -11.473 1.00 0.00 H new ATOM 281 N CYS A 19 -3.875 4.359 -5.540 1.00 0.00 N ATOM 282 CA CYS A 19 -3.147 3.463 -4.649 1.00 0.00 C ATOM 283 C CYS A 19 -1.740 3.193 -5.177 1.00 0.00 C ATOM 284 O CYS A 19 -1.555 2.404 -6.104 1.00 0.00 O ATOM 285 CB CYS A 19 -3.909 2.144 -4.487 1.00 0.00 C ATOM 286 SG CYS A 19 -4.610 1.892 -2.824 1.00 0.00 S ATOM 0 H CYS A 19 -3.956 4.024 -6.500 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.061 3.947 -3.676 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.716 2.110 -5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.236 1.317 -4.716 1.00 0.00 H new ATOM 291 N VAL A 20 -0.752 3.852 -4.580 1.00 0.00 N ATOM 292 CA VAL A 20 0.636 3.682 -4.989 1.00 0.00 C ATOM 293 C VAL A 20 1.374 2.736 -4.049 1.00 0.00 C ATOM 294 O VAL A 20 0.963 2.535 -2.906 1.00 0.00 O ATOM 295 CB VAL A 20 1.380 5.033 -5.032 1.00 0.00 C ATOM 296 CG1 VAL A 20 2.786 4.854 -5.581 1.00 0.00 C ATOM 297 CG2 VAL A 20 0.601 6.045 -5.858 1.00 0.00 C ATOM 0 H VAL A 20 -0.888 4.509 -3.811 1.00 0.00 H new ATOM 0 HA VAL A 20 0.620 3.254 -5.991 1.00 0.00 H new ATOM 0 HB VAL A 20 1.461 5.414 -4.014 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.294 5.818 -5.603 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.341 4.166 -4.943 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.733 4.449 -6.591 1.00 0.00 H new ATOM 0 HG21 VAL A 20 1.141 6.992 -5.877 1.00 0.00 H new ATOM 0 HG22 VAL A 20 0.486 5.672 -6.876 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.383 6.197 -5.414 1.00 0.00 H new ATOM 307 N ALA A 21 2.466 2.158 -4.536 1.00 0.00 N ATOM 308 CA ALA A 21 3.262 1.231 -3.739 1.00 0.00 C ATOM 309 C ALA A 21 4.006 1.965 -2.629 1.00 0.00 C ATOM 310 O ALA A 21 5.050 2.574 -2.866 1.00 0.00 O ATOM 311 CB ALA A 21 4.241 0.478 -4.626 1.00 0.00 C ATOM 0 H ALA A 21 2.821 2.315 -5.479 1.00 0.00 H new ATOM 0 HA ALA A 21 2.585 0.513 -3.275 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.828 -0.210 -4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.690 -0.084 -5.380 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.907 1.188 -5.117 1.00 0.00 H new ATOM 317 N THR A 22 3.463 1.904 -1.418 1.00 0.00 N ATOM 318 CA THR A 22 4.077 2.563 -0.271 1.00 0.00 C ATOM 319 C THR A 22 5.386 1.882 0.111 1.00 0.00 C ATOM 320 O THR A 22 5.388 0.840 0.766 1.00 0.00 O ATOM 321 CB THR A 22 3.117 2.554 0.921 1.00 0.00 C ATOM 322 OG1 THR A 22 1.778 2.393 0.487 1.00 0.00 O ATOM 323 CG2 THR A 22 3.181 3.818 1.750 1.00 0.00 C ATOM 0 H THR A 22 2.599 1.405 -1.205 1.00 0.00 H new ATOM 0 HA THR A 22 4.293 3.595 -0.548 1.00 0.00 H new ATOM 0 HB THR A 22 3.435 1.715 1.540 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.352 1.674 0.999 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.476 3.746 2.578 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.190 3.945 2.142 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.923 4.675 1.128 1.00 0.00 H new ATOM 331 N THR A 23 6.501 2.477 -0.302 1.00 0.00 N ATOM 332 CA THR A 23 7.818 1.928 -0.002 1.00 0.00 C ATOM 333 C THR A 23 8.457 2.656 1.175 1.00 0.00 C ATOM 334 O THR A 23 9.679 2.774 1.255 1.00 0.00 O ATOM 335 CB THR A 23 8.725 2.022 -1.229 1.00 0.00 C ATOM 336 OG1 THR A 23 10.036 1.584 -0.918 1.00 0.00 O ATOM 337 CG2 THR A 23 8.831 3.424 -1.791 1.00 0.00 C ATOM 0 H THR A 23 6.518 3.340 -0.846 1.00 0.00 H new ATOM 0 HA THR A 23 7.693 0.880 0.269 1.00 0.00 H new ATOM 0 HB THR A 23 8.261 1.382 -1.980 1.00 0.00 H new ATOM 0 HG1 THR A 23 10.422 2.169 -0.233 1.00 0.00 H new ATOM 0 HG21 THR A 23 9.489 3.419 -2.660 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.842 3.773 -2.087 1.00 0.00 H new ATOM 0 HG23 THR A 23 9.238 4.091 -1.031 1.00 0.00 H new ATOM 345 N GLU A 24 7.621 3.146 2.084 1.00 0.00 N ATOM 346 CA GLU A 24 8.105 3.863 3.259 1.00 0.00 C ATOM 347 C GLU A 24 8.447 2.894 4.391 1.00 0.00 C ATOM 348 O GLU A 24 9.599 2.811 4.816 1.00 0.00 O ATOM 349 CB GLU A 24 7.061 4.880 3.729 1.00 0.00 C ATOM 350 CG GLU A 24 7.414 6.317 3.382 1.00 0.00 C ATOM 351 CD GLU A 24 7.929 7.096 4.577 1.00 0.00 C ATOM 352 OE1 GLU A 24 8.437 6.461 5.525 1.00 0.00 O ATOM 353 OE2 GLU A 24 7.826 8.340 4.563 1.00 0.00 O ATOM 0 H GLU A 24 6.606 3.060 2.030 1.00 0.00 H new ATOM 0 HA GLU A 24 9.015 4.394 2.980 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.098 4.633 3.282 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.943 4.794 4.809 1.00 0.00 H new ATOM 0 HG2 GLU A 24 8.170 6.322 2.597 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.533 6.817 2.980 1.00 0.00 H new ATOM 360 N PRO A 25 7.449 2.149 4.898 1.00 0.00 N ATOM 361 CA PRO A 25 7.660 1.189 5.985 1.00 0.00 C ATOM 362 C PRO A 25 8.317 -0.101 5.500 1.00 0.00 C ATOM 363 O PRO A 25 8.180 -0.479 4.338 1.00 0.00 O ATOM 364 CB PRO A 25 6.243 0.914 6.482 1.00 0.00 C ATOM 365 CG PRO A 25 5.384 1.100 5.280 1.00 0.00 C ATOM 366 CD PRO A 25 6.039 2.178 4.457 1.00 0.00 C ATOM 0 HA PRO A 25 8.331 1.576 6.752 1.00 0.00 H new ATOM 0 HB2 PRO A 25 6.152 -0.096 6.883 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.962 1.601 7.281 1.00 0.00 H new ATOM 0 HG2 PRO A 25 5.303 0.173 4.713 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.373 1.389 5.566 1.00 0.00 H new ATOM 0 HD2 PRO A 25 5.949 1.977 3.390 1.00 0.00 H new ATOM 0 HD3 PRO A 25 5.583 3.152 4.637 1.00 0.00 H new ATOM 374 N PRO A 26 9.043 -0.798 6.393 1.00 0.00 N ATOM 375 CA PRO A 26 9.722 -2.052 6.048 1.00 0.00 C ATOM 376 C PRO A 26 8.742 -3.198 5.823 1.00 0.00 C ATOM 377 O PRO A 26 7.526 -3.004 5.859 1.00 0.00 O ATOM 378 CB PRO A 26 10.596 -2.330 7.272 1.00 0.00 C ATOM 379 CG PRO A 26 9.904 -1.643 8.397 1.00 0.00 C ATOM 380 CD PRO A 26 9.259 -0.420 7.802 1.00 0.00 C ATOM 0 HA PRO A 26 10.282 -1.969 5.117 1.00 0.00 H new ATOM 0 HB2 PRO A 26 10.687 -3.400 7.458 1.00 0.00 H new ATOM 0 HB3 PRO A 26 11.606 -1.943 7.133 1.00 0.00 H new ATOM 0 HG2 PRO A 26 9.159 -2.295 8.853 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.610 -1.369 9.181 1.00 0.00 H new ATOM 0 HD2 PRO A 26 8.321 -0.178 8.301 1.00 0.00 H new ATOM 0 HD3 PRO A 26 9.902 0.456 7.889 1.00 0.00 H new ATOM 388 N PHE A 27 9.278 -4.392 5.592 1.00 0.00 N ATOM 389 CA PHE A 27 8.452 -5.570 5.361 1.00 0.00 C ATOM 390 C PHE A 27 8.398 -6.448 6.607 1.00 0.00 C ATOM 391 O PHE A 27 8.958 -6.103 7.648 1.00 0.00 O ATOM 392 CB PHE A 27 8.989 -6.375 4.175 1.00 0.00 C ATOM 393 CG PHE A 27 10.489 -6.381 4.068 1.00 0.00 C ATOM 394 CD1 PHE A 27 11.263 -6.999 5.037 1.00 0.00 C ATOM 395 CD2 PHE A 27 11.121 -5.768 2.999 1.00 0.00 C ATOM 396 CE1 PHE A 27 12.642 -7.005 4.942 1.00 0.00 C ATOM 397 CE2 PHE A 27 12.500 -5.770 2.898 1.00 0.00 C ATOM 398 CZ PHE A 27 13.261 -6.390 3.870 1.00 0.00 C ATOM 0 H PHE A 27 10.282 -4.569 5.560 1.00 0.00 H new ATOM 0 HA PHE A 27 7.441 -5.234 5.131 1.00 0.00 H new ATOM 0 HB2 PHE A 27 8.637 -7.403 4.258 1.00 0.00 H new ATOM 0 HB3 PHE A 27 8.571 -5.968 3.254 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.783 -7.481 5.876 1.00 0.00 H new ATOM 0 HD2 PHE A 27 10.530 -5.283 2.236 1.00 0.00 H new ATOM 0 HE1 PHE A 27 13.235 -7.489 5.704 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.982 -5.287 2.060 1.00 0.00 H new ATOM 0 HZ PHE A 27 14.338 -6.394 3.792 1.00 0.00 H new ATOM 408 N ASP A 28 7.720 -7.587 6.494 1.00 0.00 N ATOM 409 CA ASP A 28 7.593 -8.516 7.612 1.00 0.00 C ATOM 410 C ASP A 28 8.963 -8.915 8.153 1.00 0.00 C ATOM 411 O ASP A 28 9.274 -8.673 9.318 1.00 0.00 O ATOM 412 CB ASP A 28 6.818 -9.763 7.178 1.00 0.00 C ATOM 413 CG ASP A 28 5.332 -9.647 7.457 1.00 0.00 C ATOM 414 OD1 ASP A 28 4.829 -8.507 7.534 1.00 0.00 O ATOM 415 OD2 ASP A 28 4.670 -10.697 7.597 1.00 0.00 O ATOM 0 H ASP A 28 7.251 -7.888 5.640 1.00 0.00 H new ATOM 0 HA ASP A 28 7.045 -8.013 8.408 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.973 -9.931 6.112 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.216 -10.634 7.699 1.00 0.00 H new ATOM 420 N PRO A 29 9.807 -9.536 7.308 1.00 0.00 N ATOM 421 CA PRO A 29 11.149 -9.967 7.710 1.00 0.00 C ATOM 422 C PRO A 29 12.103 -8.791 7.893 1.00 0.00 C ATOM 423 O PRO A 29 11.680 -7.635 7.920 1.00 0.00 O ATOM 424 CB PRO A 29 11.603 -10.846 6.545 1.00 0.00 C ATOM 425 CG PRO A 29 10.848 -10.333 5.369 1.00 0.00 C ATOM 426 CD PRO A 29 9.520 -9.865 5.898 1.00 0.00 C ATOM 0 HA PRO A 29 11.142 -10.481 8.671 1.00 0.00 H new ATOM 0 HB2 PRO A 29 12.679 -10.771 6.388 1.00 0.00 H new ATOM 0 HB3 PRO A 29 11.380 -11.897 6.731 1.00 0.00 H new ATOM 0 HG2 PRO A 29 11.385 -9.516 4.887 1.00 0.00 H new ATOM 0 HG3 PRO A 29 10.716 -11.114 4.620 1.00 0.00 H new ATOM 0 HD2 PRO A 29 9.153 -8.997 5.350 1.00 0.00 H new ATOM 0 HD3 PRO A 29 8.759 -10.640 5.814 1.00 0.00 H new ATOM 434 N ASP A 30 13.391 -9.094 8.019 1.00 0.00 N ATOM 435 CA ASP A 30 14.405 -8.061 8.199 1.00 0.00 C ATOM 436 C ASP A 30 15.806 -8.657 8.145 1.00 0.00 C ATOM 437 O ASP A 30 16.715 -8.082 7.544 1.00 0.00 O ATOM 438 CB ASP A 30 14.194 -7.341 9.532 1.00 0.00 C ATOM 439 CG ASP A 30 14.360 -8.264 10.724 1.00 0.00 C ATOM 440 OD1 ASP A 30 15.516 -8.512 11.126 1.00 0.00 O ATOM 441 OD2 ASP A 30 13.334 -8.739 11.254 1.00 0.00 O ATOM 0 H ASP A 30 13.757 -10.046 8.000 1.00 0.00 H new ATOM 0 HA ASP A 30 14.306 -7.343 7.385 1.00 0.00 H new ATOM 0 HB2 ASP A 30 14.904 -6.518 9.613 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.196 -6.904 9.551 1.00 0.00 H new ATOM 446 N SER A 31 15.973 -9.814 8.774 1.00 0.00 N ATOM 447 CA SER A 31 17.265 -10.493 8.799 1.00 0.00 C ATOM 448 C SER A 31 17.170 -11.816 9.552 1.00 0.00 C ATOM 449 O SER A 31 17.776 -12.812 9.158 1.00 0.00 O ATOM 450 CB SER A 31 18.324 -9.600 9.447 1.00 0.00 C ATOM 451 OG SER A 31 18.926 -8.747 8.489 1.00 0.00 O ATOM 0 H SER A 31 15.230 -10.303 9.274 1.00 0.00 H new ATOM 0 HA SER A 31 17.556 -10.701 7.769 1.00 0.00 H new ATOM 0 HB2 SER A 31 17.867 -9.002 10.235 1.00 0.00 H new ATOM 0 HB3 SER A 31 19.087 -10.219 9.918 1.00 0.00 H new ATOM 0 HG SER A 31 18.253 -8.131 8.130 1.00 0.00 H new ATOM 457 N TYR A 32 16.405 -11.816 10.639 1.00 0.00 N ATOM 458 CA TYR A 32 16.229 -13.015 11.449 1.00 0.00 C ATOM 459 C TYR A 32 14.808 -13.097 11.997 1.00 0.00 C ATOM 460 O TYR A 32 14.228 -14.203 11.972 1.00 0.00 O ATOM 461 CB TYR A 32 17.235 -13.029 12.601 1.00 0.00 C ATOM 462 CG TYR A 32 17.056 -11.887 13.576 1.00 0.00 C ATOM 463 CD1 TYR A 32 16.199 -12.003 14.662 1.00 0.00 C ATOM 464 CD2 TYR A 32 17.744 -10.691 13.407 1.00 0.00 C ATOM 465 CE1 TYR A 32 16.031 -10.961 15.553 1.00 0.00 C ATOM 466 CE2 TYR A 32 17.583 -9.645 14.296 1.00 0.00 C ATOM 467 CZ TYR A 32 16.726 -9.784 15.366 1.00 0.00 C ATOM 468 OH TYR A 32 16.563 -8.744 16.253 1.00 0.00 O ATOM 469 OXT TYR A 32 14.288 -12.055 12.449 1.00 0.00 O ATOM 0 H TYR A 32 15.897 -10.999 10.979 1.00 0.00 H new ATOM 0 HA TYR A 32 16.404 -13.883 10.813 1.00 0.00 H new ATOM 0 HB2 TYR A 32 17.145 -13.973 13.139 1.00 0.00 H new ATOM 0 HB3 TYR A 32 18.244 -12.991 12.191 1.00 0.00 H new ATOM 0 HD1 TYR A 32 15.655 -12.923 14.813 1.00 0.00 H new ATOM 0 HD2 TYR A 32 18.415 -10.577 12.568 1.00 0.00 H new ATOM 0 HE1 TYR A 32 15.359 -11.067 16.392 1.00 0.00 H new ATOM 0 HE2 TYR A 32 18.127 -8.723 14.153 1.00 0.00 H new ATOM 0 HH TYR A 32 17.124 -7.989 15.979 1.00 0.00 H new TER 479 TYR A 32