USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=10 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+ -112:sc= 0.0736 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -2.02! C(o=-2!,f=-4.3!) USER MOD Single : A 11 MET CE :methyl -160:sc= -0.76 (180deg=-2.38) USER MOD Single : A 12 GLN : amide:sc= -1.13 K(o=-1.1,f=-4!) USER MOD Single : A 13 MET CE :methyl -166:sc=-0.00163 (180deg=-0.0989) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN :FLIP amide:sc= -7.01! C(o=-8.9!,f=-7!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0658 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -19.557 1.282 -5.527 1.00 0.00 N ATOM 2 CA SER A 1 -19.388 -0.112 -6.012 1.00 0.00 C ATOM 3 C SER A 1 -17.915 -0.511 -6.042 1.00 0.00 C ATOM 4 O SER A 1 -17.044 0.266 -5.649 1.00 0.00 O ATOM 5 CB SER A 1 -19.992 -0.218 -7.413 1.00 0.00 C ATOM 6 OG SER A 1 -21.350 -0.619 -7.354 1.00 0.00 O ATOM 0 H1 SER A 1 -20.026 1.272 -4.599 1.00 0.00 H new ATOM 0 H2 SER A 1 -18.625 1.735 -5.440 1.00 0.00 H new ATOM 0 H3 SER A 1 -20.139 1.817 -6.203 1.00 0.00 H new ATOM 0 HA SER A 1 -19.899 -0.792 -5.330 1.00 0.00 H new ATOM 0 HB2 SER A 1 -19.915 0.744 -7.919 1.00 0.00 H new ATOM 0 HB3 SER A 1 -19.423 -0.935 -8.004 1.00 0.00 H new ATOM 0 HG SER A 1 -21.714 -0.678 -8.262 1.00 0.00 H new ATOM 14 N VAL A 2 -17.646 -1.724 -6.511 1.00 0.00 N ATOM 15 CA VAL A 2 -16.279 -2.226 -6.592 1.00 0.00 C ATOM 16 C VAL A 2 -15.532 -1.601 -7.768 1.00 0.00 C ATOM 17 O VAL A 2 -15.821 -1.899 -8.928 1.00 0.00 O ATOM 18 CB VAL A 2 -16.253 -3.761 -6.730 1.00 0.00 C ATOM 19 CG1 VAL A 2 -16.967 -4.200 -7.999 1.00 0.00 C ATOM 20 CG2 VAL A 2 -14.821 -4.277 -6.710 1.00 0.00 C ATOM 0 H VAL A 2 -18.356 -2.378 -6.841 1.00 0.00 H new ATOM 0 HA VAL A 2 -15.781 -1.946 -5.664 1.00 0.00 H new ATOM 0 HB VAL A 2 -16.782 -4.189 -5.879 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.937 -5.287 -8.076 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -18.005 -3.867 -7.966 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -16.472 -3.761 -8.865 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.824 -5.363 -6.809 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -14.265 -3.839 -7.539 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.347 -4.000 -5.768 1.00 0.00 H new ATOM 30 N GLN A 3 -14.573 -0.736 -7.459 1.00 0.00 N ATOM 31 CA GLN A 3 -13.786 -0.069 -8.490 1.00 0.00 C ATOM 32 C GLN A 3 -12.513 -0.853 -8.796 1.00 0.00 C ATOM 33 O GLN A 3 -12.304 -1.945 -8.267 1.00 0.00 O ATOM 34 CB GLN A 3 -13.431 1.354 -8.049 1.00 0.00 C ATOM 35 CG GLN A 3 -13.687 2.404 -9.117 1.00 0.00 C ATOM 36 CD GLN A 3 -13.366 3.808 -8.644 1.00 0.00 C ATOM 37 OE1 GLN A 3 -13.085 4.030 -7.466 1.00 0.00 O ATOM 38 NE2 GLN A 3 -13.405 4.765 -9.564 1.00 0.00 N ATOM 0 H GLN A 3 -14.322 -0.480 -6.504 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.388 -0.021 -9.398 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -14.009 1.604 -7.159 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -12.379 1.386 -7.765 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -13.086 2.175 -9.997 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -14.732 2.358 -9.423 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -13.643 4.535 -10.529 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -13.197 5.730 -9.306 1.00 0.00 H new ATOM 47 N ILE A 4 -11.668 -0.291 -9.652 1.00 0.00 N ATOM 48 CA ILE A 4 -10.417 -0.937 -10.027 1.00 0.00 C ATOM 49 C ILE A 4 -9.230 -0.280 -9.331 1.00 0.00 C ATOM 50 O ILE A 4 -8.123 -0.248 -9.867 1.00 0.00 O ATOM 51 CB ILE A 4 -10.191 -0.894 -11.552 1.00 0.00 C ATOM 52 CG1 ILE A 4 -10.661 0.441 -12.138 1.00 0.00 C ATOM 53 CG2 ILE A 4 -10.907 -2.054 -12.226 1.00 0.00 C ATOM 54 CD1 ILE A 4 -10.009 1.647 -11.497 1.00 0.00 C ATOM 0 H ILE A 4 -11.827 0.612 -10.100 1.00 0.00 H new ATOM 0 HA ILE A 4 -10.494 -1.977 -9.710 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.122 -0.988 -11.741 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.453 0.452 -13.208 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.742 0.519 -12.022 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.738 -2.010 -13.302 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.521 -2.996 -11.836 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.976 -1.989 -12.024 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.390 2.556 -11.962 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -10.238 1.661 -10.431 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -8.929 1.593 -11.635 1.00 0.00 H new ATOM 66 N LEU A 5 -9.469 0.241 -8.131 1.00 0.00 N ATOM 67 CA LEU A 5 -8.419 0.895 -7.359 1.00 0.00 C ATOM 68 C LEU A 5 -8.780 0.935 -5.877 1.00 0.00 C ATOM 69 O LEU A 5 -8.396 1.860 -5.159 1.00 0.00 O ATOM 70 CB LEU A 5 -8.185 2.315 -7.878 1.00 0.00 C ATOM 71 CG LEU A 5 -9.452 3.084 -8.254 1.00 0.00 C ATOM 72 CD1 LEU A 5 -10.119 3.652 -7.012 1.00 0.00 C ATOM 73 CD2 LEU A 5 -9.127 4.195 -9.241 1.00 0.00 C ATOM 0 H LEU A 5 -10.380 0.223 -7.673 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.502 0.318 -7.476 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.648 2.880 -7.116 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -7.537 2.263 -8.753 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.146 2.392 -8.731 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -11.019 4.196 -7.299 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -10.386 2.838 -6.338 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.431 4.330 -6.507 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.040 4.732 -9.498 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.414 4.886 -8.790 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.693 3.764 -10.144 1.00 0.00 H new ATOM 85 N ARG A 6 -9.519 -0.073 -5.426 1.00 0.00 N ATOM 86 CA ARG A 6 -9.933 -0.154 -4.030 1.00 0.00 C ATOM 87 C ARG A 6 -8.720 -0.186 -3.106 1.00 0.00 C ATOM 88 O ARG A 6 -7.583 -0.046 -3.555 1.00 0.00 O ATOM 89 CB ARG A 6 -10.796 -1.398 -3.807 1.00 0.00 C ATOM 90 CG ARG A 6 -12.277 -1.163 -4.049 1.00 0.00 C ATOM 91 CD ARG A 6 -12.866 -0.214 -3.018 1.00 0.00 C ATOM 92 NE ARG A 6 -13.868 0.676 -3.603 1.00 0.00 N ATOM 93 CZ ARG A 6 -14.268 1.813 -3.038 1.00 0.00 C ATOM 94 NH1 ARG A 6 -13.756 2.203 -1.877 1.00 0.00 N ATOM 95 NH2 ARG A 6 -15.183 2.563 -3.637 1.00 0.00 N ATOM 0 H ARG A 6 -9.844 -0.846 -6.007 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.521 0.734 -3.795 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.450 -2.193 -4.468 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.655 -1.749 -2.785 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -12.423 -0.753 -5.048 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.808 -2.114 -4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -13.320 -0.791 -2.212 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.067 0.381 -2.574 1.00 0.00 H new ATOM 0 HE ARG A 6 -14.284 0.410 -4.495 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -13.051 1.630 -1.412 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -14.067 3.075 -1.450 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -15.579 2.268 -4.529 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -15.490 3.434 -3.205 1.00 0.00 H new ATOM 109 N CYS A 7 -8.967 -0.370 -1.813 1.00 0.00 N ATOM 110 CA CYS A 7 -7.891 -0.420 -0.828 1.00 0.00 C ATOM 111 C CYS A 7 -7.912 -1.739 -0.058 1.00 0.00 C ATOM 112 O CYS A 7 -8.363 -1.791 1.086 1.00 0.00 O ATOM 113 CB CYS A 7 -8.009 0.753 0.147 1.00 0.00 C ATOM 114 SG CYS A 7 -7.947 2.391 -0.650 1.00 0.00 S ATOM 0 H CYS A 7 -9.902 -0.487 -1.422 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.943 -0.348 -1.362 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.947 0.663 0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.204 0.686 0.879 1.00 0.00 H new ATOM 119 N PRO A 8 -7.424 -2.828 -0.676 1.00 0.00 N ATOM 120 CA PRO A 8 -7.389 -4.150 -0.044 1.00 0.00 C ATOM 121 C PRO A 8 -6.462 -4.182 1.167 1.00 0.00 C ATOM 122 O PRO A 8 -5.787 -3.199 1.471 1.00 0.00 O ATOM 123 CB PRO A 8 -6.854 -5.076 -1.146 1.00 0.00 C ATOM 124 CG PRO A 8 -7.001 -4.306 -2.415 1.00 0.00 C ATOM 125 CD PRO A 8 -6.867 -2.860 -2.038 1.00 0.00 C ATOM 0 HA PRO A 8 -8.370 -4.443 0.330 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.812 -5.341 -0.965 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.418 -6.008 -1.184 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.237 -4.594 -3.137 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.968 -4.500 -2.880 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.828 -2.531 -2.058 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.420 -2.211 -2.717 1.00 0.00 H new ATOM 133 N ASP A 9 -6.432 -5.320 1.854 1.00 0.00 N ATOM 134 CA ASP A 9 -5.585 -5.481 3.029 1.00 0.00 C ATOM 135 C ASP A 9 -4.112 -5.501 2.634 1.00 0.00 C ATOM 136 O ASP A 9 -3.509 -6.567 2.509 1.00 0.00 O ATOM 137 CB ASP A 9 -5.945 -6.767 3.772 1.00 0.00 C ATOM 138 CG ASP A 9 -5.904 -7.986 2.870 1.00 0.00 C ATOM 139 OD1 ASP A 9 -6.826 -8.141 2.041 1.00 0.00 O ATOM 140 OD2 ASP A 9 -4.952 -8.785 2.993 1.00 0.00 O ATOM 0 H ASP A 9 -6.985 -6.144 1.617 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.755 -4.631 3.690 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.254 -6.909 4.603 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.942 -6.669 4.201 1.00 0.00 H new ATOM 145 N GLY A 10 -3.540 -4.319 2.436 1.00 0.00 N ATOM 146 CA GLY A 10 -2.143 -4.225 2.055 1.00 0.00 C ATOM 147 C GLY A 10 -1.835 -2.962 1.273 1.00 0.00 C ATOM 148 O GLY A 10 -0.685 -2.525 1.218 1.00 0.00 O ATOM 0 H GLY A 10 -4.019 -3.424 2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.523 -4.253 2.951 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.875 -5.094 1.454 1.00 0.00 H new ATOM 152 N MET A 11 -2.861 -2.372 0.666 1.00 0.00 N ATOM 153 CA MET A 11 -2.689 -1.153 -0.113 1.00 0.00 C ATOM 154 C MET A 11 -3.109 0.067 0.699 1.00 0.00 C ATOM 155 O MET A 11 -4.261 0.181 1.115 1.00 0.00 O ATOM 156 CB MET A 11 -3.505 -1.228 -1.404 1.00 0.00 C ATOM 157 CG MET A 11 -3.141 -2.410 -2.287 1.00 0.00 C ATOM 158 SD MET A 11 -3.205 -2.012 -4.044 1.00 0.00 S ATOM 159 CE MET A 11 -4.500 -3.122 -4.593 1.00 0.00 C ATOM 0 H MET A 11 -3.819 -2.719 0.700 1.00 0.00 H new ATOM 0 HA MET A 11 -1.633 -1.056 -0.367 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.564 -1.286 -1.152 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.362 -0.306 -1.968 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.138 -2.753 -2.033 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.822 -3.236 -2.081 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.424 -3.264 -5.671 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.392 -4.084 -4.091 1.00 0.00 H new ATOM 0 HE3 MET A 11 -5.473 -2.694 -4.351 1.00 0.00 H new ATOM 169 N GLN A 12 -2.165 0.974 0.923 1.00 0.00 N ATOM 170 CA GLN A 12 -2.440 2.183 1.689 1.00 0.00 C ATOM 171 C GLN A 12 -2.639 3.380 0.765 1.00 0.00 C ATOM 172 O GLN A 12 -2.073 3.437 -0.326 1.00 0.00 O ATOM 173 CB GLN A 12 -1.297 2.463 2.666 1.00 0.00 C ATOM 174 CG GLN A 12 0.062 2.587 1.995 1.00 0.00 C ATOM 175 CD GLN A 12 0.665 3.970 2.145 1.00 0.00 C ATOM 176 OE1 GLN A 12 -0.027 4.926 2.496 1.00 0.00 O ATOM 177 NE2 GLN A 12 1.960 4.082 1.878 1.00 0.00 N ATOM 0 H GLN A 12 -1.205 0.895 0.586 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.360 2.025 2.252 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.511 3.385 3.207 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.257 1.662 3.404 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.742 1.850 2.422 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.038 2.352 0.935 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.494 3.262 1.590 1.00 0.00 H new ATOM 0 HE22 GLN A 12 2.421 4.988 1.961 1.00 0.00 H new ATOM 186 N MET A 13 -3.448 4.335 1.212 1.00 0.00 N ATOM 187 CA MET A 13 -3.723 5.533 0.425 1.00 0.00 C ATOM 188 C MET A 13 -2.460 6.370 0.252 1.00 0.00 C ATOM 189 O MET A 13 -1.552 6.320 1.082 1.00 0.00 O ATOM 190 CB MET A 13 -4.815 6.368 1.095 1.00 0.00 C ATOM 191 CG MET A 13 -6.039 5.561 1.500 1.00 0.00 C ATOM 192 SD MET A 13 -6.716 6.072 3.090 1.00 0.00 S ATOM 193 CE MET A 13 -5.477 5.424 4.209 1.00 0.00 C ATOM 0 H MET A 13 -3.924 4.303 2.113 1.00 0.00 H new ATOM 0 HA MET A 13 -4.068 5.220 -0.561 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.400 6.851 1.980 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.123 7.161 0.414 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.807 5.664 0.733 1.00 0.00 H new ATOM 0 HG3 MET A 13 -5.774 4.505 1.546 1.00 0.00 H new ATOM 0 HE1 MET A 13 -5.865 5.436 5.228 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.231 4.401 3.926 1.00 0.00 H new ATOM 0 HE3 MET A 13 -4.580 6.041 4.155 1.00 0.00 H new ATOM 203 N LEU A 14 -2.406 7.138 -0.832 1.00 0.00 N ATOM 204 CA LEU A 14 -1.250 7.984 -1.112 1.00 0.00 C ATOM 205 C LEU A 14 -1.658 9.450 -1.222 1.00 0.00 C ATOM 206 O LEU A 14 -2.820 9.800 -1.019 1.00 0.00 O ATOM 207 CB LEU A 14 -0.558 7.532 -2.398 1.00 0.00 C ATOM 208 CG LEU A 14 -1.344 7.786 -3.686 1.00 0.00 C ATOM 209 CD1 LEU A 14 -0.396 7.979 -4.860 1.00 0.00 C ATOM 210 CD2 LEU A 14 -2.305 6.639 -3.958 1.00 0.00 C ATOM 0 H LEU A 14 -3.148 7.192 -1.530 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.551 7.885 -0.281 1.00 0.00 H new ATOM 0 HB2 LEU A 14 0.403 8.040 -2.472 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.349 6.465 -2.323 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.925 8.699 -3.561 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.973 8.158 -5.767 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.253 8.834 -4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.212 7.083 -4.988 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.856 6.836 -4.878 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.743 5.711 -4.063 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.006 6.547 -3.128 1.00 0.00 H new ATOM 222 N ARG A 15 -0.691 10.304 -1.544 1.00 0.00 N ATOM 223 CA ARG A 15 -0.942 11.736 -1.679 1.00 0.00 C ATOM 224 C ARG A 15 -1.992 12.012 -2.751 1.00 0.00 C ATOM 225 O ARG A 15 -2.865 12.862 -2.575 1.00 0.00 O ATOM 226 CB ARG A 15 0.353 12.472 -2.019 1.00 0.00 C ATOM 227 CG ARG A 15 1.409 12.383 -0.927 1.00 0.00 C ATOM 228 CD ARG A 15 2.759 12.895 -1.406 1.00 0.00 C ATOM 229 NE ARG A 15 2.637 14.109 -2.212 1.00 0.00 N ATOM 230 CZ ARG A 15 2.512 14.114 -3.537 1.00 0.00 C ATOM 231 NH1 ARG A 15 2.487 12.975 -4.219 1.00 0.00 N ATOM 232 NH2 ARG A 15 2.408 15.266 -4.186 1.00 0.00 N ATOM 0 H ARG A 15 0.276 10.029 -1.717 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.322 12.101 -0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.762 12.062 -2.943 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.126 13.521 -2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.087 12.962 -0.061 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.508 11.348 -0.600 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.396 13.096 -0.544 1.00 0.00 H new ATOM 0 HD3 ARG A 15 3.252 12.120 -1.993 1.00 0.00 H new ATOM 0 HE ARG A 15 2.648 15.007 -1.729 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.564 12.085 -3.728 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.391 12.991 -5.234 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.424 16.146 -3.670 1.00 0.00 H new ATOM 0 HH22 ARG A 15 2.312 15.272 -5.201 1.00 0.00 H new ATOM 246 N SER A 16 -1.897 11.291 -3.861 1.00 0.00 N ATOM 247 CA SER A 16 -2.835 11.461 -4.965 1.00 0.00 C ATOM 248 C SER A 16 -4.264 11.168 -4.515 1.00 0.00 C ATOM 249 O SER A 16 -5.219 11.752 -5.029 1.00 0.00 O ATOM 250 CB SER A 16 -2.457 10.544 -6.127 1.00 0.00 C ATOM 251 OG SER A 16 -1.519 11.169 -6.986 1.00 0.00 O ATOM 0 H SER A 16 -1.180 10.583 -4.021 1.00 0.00 H new ATOM 0 HA SER A 16 -2.783 12.498 -5.297 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.038 9.615 -5.740 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.351 10.279 -6.691 1.00 0.00 H new ATOM 0 HG SER A 16 -1.292 10.561 -7.720 1.00 0.00 H new ATOM 257 N GLY A 17 -4.403 10.260 -3.555 1.00 0.00 N ATOM 258 CA GLY A 17 -5.716 9.906 -3.054 1.00 0.00 C ATOM 259 C GLY A 17 -6.016 8.430 -3.216 1.00 0.00 C ATOM 260 O GLY A 17 -6.660 7.821 -2.362 1.00 0.00 O ATOM 0 H GLY A 17 -3.628 9.763 -3.115 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.784 10.175 -2.000 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.472 10.488 -3.581 1.00 0.00 H new ATOM 264 N GLN A 18 -5.544 7.852 -4.316 1.00 0.00 N ATOM 265 CA GLN A 18 -5.760 6.436 -4.588 1.00 0.00 C ATOM 266 C GLN A 18 -5.084 5.575 -3.526 1.00 0.00 C ATOM 267 O GLN A 18 -4.671 6.076 -2.481 1.00 0.00 O ATOM 268 CB GLN A 18 -5.233 6.075 -5.978 1.00 0.00 C ATOM 269 CG GLN A 18 -6.248 5.346 -6.843 1.00 0.00 C ATOM 270 CD GLN A 18 -7.512 6.154 -7.064 1.00 0.00 C ATOM 271 OE1 GLN A 18 -8.496 5.961 -6.195 1.00 0.00 O flip ATOM 272 NE2 GLN A 18 -7.602 6.943 -8.006 1.00 0.00 N flip ATOM 0 H GLN A 18 -5.010 8.343 -5.033 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.832 6.240 -4.558 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -4.922 6.987 -6.488 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.345 5.452 -5.870 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.797 5.112 -7.807 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -6.505 4.397 -6.373 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -6.820 7.060 -8.650 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -8.459 7.480 -8.142 1.00 0.00 H new ATOM 281 N CYS A 19 -4.972 4.280 -3.801 1.00 0.00 N ATOM 282 CA CYS A 19 -4.344 3.353 -2.867 1.00 0.00 C ATOM 283 C CYS A 19 -3.236 2.556 -3.548 1.00 0.00 C ATOM 284 O CYS A 19 -3.489 1.794 -4.481 1.00 0.00 O ATOM 285 CB CYS A 19 -5.393 2.403 -2.285 1.00 0.00 C ATOM 286 SG CYS A 19 -5.974 2.866 -0.621 1.00 0.00 S ATOM 0 H CYS A 19 -5.308 3.849 -4.662 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.898 3.933 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.248 2.366 -2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.975 1.397 -2.245 1.00 0.00 H new ATOM 291 N VAL A 20 -2.007 2.738 -3.074 1.00 0.00 N ATOM 292 CA VAL A 20 -0.859 2.036 -3.636 1.00 0.00 C ATOM 293 C VAL A 20 -0.474 0.837 -2.776 1.00 0.00 C ATOM 294 O VAL A 20 -0.782 0.789 -1.585 1.00 0.00 O ATOM 295 CB VAL A 20 0.358 2.966 -3.773 1.00 0.00 C ATOM 296 CG1 VAL A 20 1.475 2.278 -4.543 1.00 0.00 C ATOM 297 CG2 VAL A 20 -0.038 4.271 -4.448 1.00 0.00 C ATOM 0 H VAL A 20 -1.781 3.366 -2.302 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.155 1.691 -4.627 1.00 0.00 H new ATOM 0 HB VAL A 20 0.726 3.198 -2.774 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.327 2.953 -4.629 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.779 1.375 -4.014 1.00 0.00 H new ATOM 0 HG13 VAL A 20 1.120 2.013 -5.539 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.837 4.915 -4.536 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -0.435 4.061 -5.441 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.800 4.773 -3.851 1.00 0.00 H new ATOM 307 N ALA A 21 0.204 -0.131 -3.387 1.00 0.00 N ATOM 308 CA ALA A 21 0.634 -1.329 -2.679 1.00 0.00 C ATOM 309 C ALA A 21 1.745 -1.011 -1.684 1.00 0.00 C ATOM 310 O ALA A 21 2.690 -0.291 -2.004 1.00 0.00 O ATOM 311 CB ALA A 21 1.095 -2.390 -3.667 1.00 0.00 C ATOM 0 H ALA A 21 0.467 -0.107 -4.372 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.218 -1.715 -2.120 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.413 -3.280 -3.123 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.273 -2.648 -4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.930 -2.004 -4.252 1.00 0.00 H new ATOM 317 N THR A 22 1.624 -1.551 -0.476 1.00 0.00 N ATOM 318 CA THR A 22 2.618 -1.324 0.567 1.00 0.00 C ATOM 319 C THR A 22 3.948 -1.974 0.203 1.00 0.00 C ATOM 320 O THR A 22 4.131 -3.178 0.378 1.00 0.00 O ATOM 321 CB THR A 22 2.121 -1.871 1.904 1.00 0.00 C ATOM 322 OG1 THR A 22 3.067 -1.630 2.929 1.00 0.00 O ATOM 323 CG2 THR A 22 1.842 -3.359 1.877 1.00 0.00 C ATOM 0 H THR A 22 0.847 -2.149 -0.195 1.00 0.00 H new ATOM 0 HA THR A 22 2.772 -0.249 0.657 1.00 0.00 H new ATOM 0 HB THR A 22 1.186 -1.346 2.099 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.729 -1.987 3.777 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.493 -3.682 2.858 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.076 -3.572 1.131 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.756 -3.896 1.623 1.00 0.00 H new ATOM 331 N THR A 23 4.876 -1.167 -0.304 1.00 0.00 N ATOM 332 CA THR A 23 6.191 -1.666 -0.691 1.00 0.00 C ATOM 333 C THR A 23 7.247 -1.265 0.334 1.00 0.00 C ATOM 334 O THR A 23 8.416 -1.081 -0.003 1.00 0.00 O ATOM 335 CB THR A 23 6.576 -1.135 -2.073 1.00 0.00 C ATOM 336 OG1 THR A 23 5.441 -1.064 -2.917 1.00 0.00 O ATOM 337 CG2 THR A 23 7.617 -1.982 -2.771 1.00 0.00 C ATOM 0 H THR A 23 4.742 -0.167 -0.456 1.00 0.00 H new ATOM 0 HA THR A 23 6.142 -2.754 -0.730 1.00 0.00 H new ATOM 0 HB THR A 23 6.997 -0.146 -1.895 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.707 -0.721 -3.795 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.844 -1.550 -3.745 1.00 0.00 H new ATOM 0 HG22 THR A 23 8.524 -2.014 -2.168 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.234 -2.994 -2.904 1.00 0.00 H new ATOM 345 N GLU A 24 6.824 -1.133 1.586 1.00 0.00 N ATOM 346 CA GLU A 24 7.724 -0.755 2.662 1.00 0.00 C ATOM 347 C GLU A 24 8.481 -1.972 3.191 1.00 0.00 C ATOM 348 O GLU A 24 7.963 -3.088 3.179 1.00 0.00 O ATOM 349 CB GLU A 24 6.934 -0.100 3.795 1.00 0.00 C ATOM 350 CG GLU A 24 5.912 0.918 3.316 1.00 0.00 C ATOM 351 CD GLU A 24 5.872 2.158 4.187 1.00 0.00 C ATOM 352 OE1 GLU A 24 5.933 2.014 5.428 1.00 0.00 O ATOM 353 OE2 GLU A 24 5.781 3.272 3.631 1.00 0.00 O ATOM 0 H GLU A 24 5.859 -1.284 1.879 1.00 0.00 H new ATOM 0 HA GLU A 24 8.450 -0.043 2.269 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.422 -0.875 4.365 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.630 0.389 4.476 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.145 1.206 2.291 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.925 0.457 3.301 1.00 0.00 H new ATOM 360 N PRO A 25 9.723 -1.770 3.665 1.00 0.00 N ATOM 361 CA PRO A 25 10.549 -2.855 4.201 1.00 0.00 C ATOM 362 C PRO A 25 10.063 -3.333 5.569 1.00 0.00 C ATOM 363 O PRO A 25 10.154 -2.602 6.555 1.00 0.00 O ATOM 364 CB PRO A 25 11.933 -2.217 4.319 1.00 0.00 C ATOM 365 CG PRO A 25 11.664 -0.763 4.504 1.00 0.00 C ATOM 366 CD PRO A 25 10.416 -0.468 3.717 1.00 0.00 C ATOM 0 HA PRO A 25 10.524 -3.740 3.566 1.00 0.00 H new ATOM 0 HB2 PRO A 25 12.488 -2.628 5.163 1.00 0.00 H new ATOM 0 HB3 PRO A 25 12.530 -2.399 3.426 1.00 0.00 H new ATOM 0 HG2 PRO A 25 11.526 -0.523 5.558 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.501 -0.163 4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 25 9.805 0.292 4.204 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.650 -0.098 2.719 1.00 0.00 H new ATOM 374 N PRO A 26 9.540 -4.570 5.649 1.00 0.00 N ATOM 375 CA PRO A 26 9.043 -5.133 6.910 1.00 0.00 C ATOM 376 C PRO A 26 10.079 -5.058 8.025 1.00 0.00 C ATOM 377 O PRO A 26 11.149 -4.473 7.854 1.00 0.00 O ATOM 378 CB PRO A 26 8.743 -6.593 6.558 1.00 0.00 C ATOM 379 CG PRO A 26 8.499 -6.587 5.089 1.00 0.00 C ATOM 380 CD PRO A 26 9.391 -5.515 4.527 1.00 0.00 C ATOM 0 HA PRO A 26 8.178 -4.586 7.286 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.579 -7.242 6.818 1.00 0.00 H new ATOM 0 HB3 PRO A 26 7.873 -6.961 7.102 1.00 0.00 H new ATOM 0 HG2 PRO A 26 8.731 -7.558 4.651 1.00 0.00 H new ATOM 0 HG3 PRO A 26 7.452 -6.379 4.868 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.353 -5.918 4.211 1.00 0.00 H new ATOM 0 HD3 PRO A 26 8.944 -5.037 3.656 1.00 0.00 H new ATOM 388 N PHE A 27 9.756 -5.654 9.169 1.00 0.00 N ATOM 389 CA PHE A 27 10.662 -5.653 10.311 1.00 0.00 C ATOM 390 C PHE A 27 11.450 -6.957 10.384 1.00 0.00 C ATOM 391 O PHE A 27 11.828 -7.404 11.466 1.00 0.00 O ATOM 392 CB PHE A 27 9.880 -5.440 11.609 1.00 0.00 C ATOM 393 CG PHE A 27 10.665 -4.728 12.672 1.00 0.00 C ATOM 394 CD1 PHE A 27 11.149 -3.448 12.454 1.00 0.00 C ATOM 395 CD2 PHE A 27 10.918 -5.338 13.891 1.00 0.00 C ATOM 396 CE1 PHE A 27 11.871 -2.789 13.431 1.00 0.00 C ATOM 397 CE2 PHE A 27 11.641 -4.684 14.872 1.00 0.00 C ATOM 398 CZ PHE A 27 12.118 -3.409 14.641 1.00 0.00 C ATOM 0 H PHE A 27 8.875 -6.143 9.329 1.00 0.00 H new ATOM 0 HA PHE A 27 11.368 -4.832 10.182 1.00 0.00 H new ATOM 0 HB2 PHE A 27 8.978 -4.868 11.391 1.00 0.00 H new ATOM 0 HB3 PHE A 27 9.559 -6.408 11.993 1.00 0.00 H new ATOM 0 HD1 PHE A 27 10.960 -2.960 11.510 1.00 0.00 H new ATOM 0 HD2 PHE A 27 10.546 -6.335 14.077 1.00 0.00 H new ATOM 0 HE1 PHE A 27 12.242 -1.791 13.249 1.00 0.00 H new ATOM 0 HE2 PHE A 27 11.832 -5.170 15.817 1.00 0.00 H new ATOM 0 HZ PHE A 27 12.684 -2.897 15.405 1.00 0.00 H new ATOM 408 N ASP A 28 11.692 -7.560 9.226 1.00 0.00 N ATOM 409 CA ASP A 28 12.434 -8.813 9.159 1.00 0.00 C ATOM 410 C ASP A 28 13.936 -8.556 9.019 1.00 0.00 C ATOM 411 O ASP A 28 14.717 -8.931 9.893 1.00 0.00 O ATOM 412 CB ASP A 28 11.934 -9.668 7.991 1.00 0.00 C ATOM 413 CG ASP A 28 10.919 -10.705 8.427 1.00 0.00 C ATOM 414 OD1 ASP A 28 9.745 -10.334 8.642 1.00 0.00 O ATOM 415 OD2 ASP A 28 11.297 -11.888 8.554 1.00 0.00 O ATOM 0 H ASP A 28 11.385 -7.202 8.321 1.00 0.00 H new ATOM 0 HA ASP A 28 12.266 -9.354 10.090 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.487 -9.021 7.236 1.00 0.00 H new ATOM 0 HB3 ASP A 28 12.781 -10.168 7.521 1.00 0.00 H new ATOM 420 N PRO A 29 14.362 -7.914 7.915 1.00 0.00 N ATOM 421 CA PRO A 29 15.777 -7.616 7.679 1.00 0.00 C ATOM 422 C PRO A 29 16.262 -6.424 8.498 1.00 0.00 C ATOM 423 O PRO A 29 15.466 -5.713 9.111 1.00 0.00 O ATOM 424 CB PRO A 29 15.814 -7.289 6.187 1.00 0.00 C ATOM 425 CG PRO A 29 14.468 -6.722 5.896 1.00 0.00 C ATOM 426 CD PRO A 29 13.506 -7.428 6.814 1.00 0.00 C ATOM 0 HA PRO A 29 16.427 -8.441 7.969 1.00 0.00 H new ATOM 0 HB2 PRO A 29 16.604 -6.574 5.957 1.00 0.00 H new ATOM 0 HB3 PRO A 29 16.007 -8.180 5.590 1.00 0.00 H new ATOM 0 HG2 PRO A 29 14.453 -5.646 6.070 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.197 -6.880 4.852 1.00 0.00 H new ATOM 0 HD2 PRO A 29 12.731 -6.753 7.178 1.00 0.00 H new ATOM 0 HD3 PRO A 29 13.000 -8.250 6.308 1.00 0.00 H new ATOM 434 N ASP A 30 17.574 -6.213 8.504 1.00 0.00 N ATOM 435 CA ASP A 30 18.167 -5.106 9.248 1.00 0.00 C ATOM 436 C ASP A 30 19.676 -5.062 9.045 1.00 0.00 C ATOM 437 O ASP A 30 20.216 -4.084 8.525 1.00 0.00 O ATOM 438 CB ASP A 30 17.845 -5.233 10.738 1.00 0.00 C ATOM 439 CG ASP A 30 17.755 -3.887 11.428 1.00 0.00 C ATOM 440 OD1 ASP A 30 18.815 -3.270 11.664 1.00 0.00 O ATOM 441 OD2 ASP A 30 16.626 -3.449 11.729 1.00 0.00 O ATOM 0 H ASP A 30 18.247 -6.793 8.003 1.00 0.00 H new ATOM 0 HA ASP A 30 17.740 -4.177 8.870 1.00 0.00 H new ATOM 0 HB2 ASP A 30 16.900 -5.764 10.859 1.00 0.00 H new ATOM 0 HB3 ASP A 30 18.613 -5.836 11.223 1.00 0.00 H new ATOM 446 N SER A 31 20.349 -6.126 9.459 1.00 0.00 N ATOM 447 CA SER A 31 21.800 -6.218 9.326 1.00 0.00 C ATOM 448 C SER A 31 22.309 -7.562 9.832 1.00 0.00 C ATOM 449 O SER A 31 23.213 -8.157 9.246 1.00 0.00 O ATOM 450 CB SER A 31 22.477 -5.080 10.094 1.00 0.00 C ATOM 451 OG SER A 31 21.699 -4.686 11.212 1.00 0.00 O ATOM 0 H SER A 31 19.914 -6.941 9.891 1.00 0.00 H new ATOM 0 HA SER A 31 22.049 -6.131 8.268 1.00 0.00 H new ATOM 0 HB2 SER A 31 23.464 -5.399 10.428 1.00 0.00 H new ATOM 0 HB3 SER A 31 22.625 -4.227 9.431 1.00 0.00 H new ATOM 0 HG SER A 31 22.153 -3.959 11.687 1.00 0.00 H new ATOM 457 N TYR A 32 21.723 -8.035 10.926 1.00 0.00 N ATOM 458 CA TYR A 32 22.116 -9.309 11.514 1.00 0.00 C ATOM 459 C TYR A 32 21.652 -10.475 10.648 1.00 0.00 C ATOM 460 O TYR A 32 20.543 -10.384 10.080 1.00 0.00 O ATOM 461 CB TYR A 32 21.538 -9.442 12.926 1.00 0.00 C ATOM 462 CG TYR A 32 22.554 -9.876 13.959 1.00 0.00 C ATOM 463 CD1 TYR A 32 23.202 -11.100 13.850 1.00 0.00 C ATOM 464 CD2 TYR A 32 22.863 -9.065 15.042 1.00 0.00 C ATOM 465 CE1 TYR A 32 24.131 -11.501 14.792 1.00 0.00 C ATOM 466 CE2 TYR A 32 23.791 -9.457 15.987 1.00 0.00 C ATOM 467 CZ TYR A 32 24.421 -10.676 15.858 1.00 0.00 C ATOM 468 OH TYR A 32 25.346 -11.072 16.797 1.00 0.00 O ATOM 469 OXT TYR A 32 22.401 -11.469 10.543 1.00 0.00 O ATOM 0 H TYR A 32 20.973 -7.554 11.424 1.00 0.00 H new ATOM 0 HA TYR A 32 23.204 -9.335 11.571 1.00 0.00 H new ATOM 0 HB2 TYR A 32 21.113 -8.485 13.227 1.00 0.00 H new ATOM 0 HB3 TYR A 32 20.720 -10.162 12.908 1.00 0.00 H new ATOM 0 HD1 TYR A 32 22.976 -11.748 13.016 1.00 0.00 H new ATOM 0 HD2 TYR A 32 22.369 -8.110 15.148 1.00 0.00 H new ATOM 0 HE1 TYR A 32 24.627 -12.455 14.693 1.00 0.00 H new ATOM 0 HE2 TYR A 32 24.022 -8.812 16.822 1.00 0.00 H new ATOM 0 HH TYR A 32 25.435 -10.377 17.482 1.00 0.00 H new TER 479 TYR A 32