USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=8 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+ -105:sc= 0.0572 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 MET CE :methyl -165:sc= 0 (180deg=-0.0948) USER MOD Single : A 12 GLN : amide:sc= -0.265 X(o=-0.26,f=-0.0048) 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 -60:sc= 0.286 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 23:sc= 1.19 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -21.710 -4.722 -12.235 1.00 0.00 N ATOM 2 CA SER A 1 -20.240 -4.519 -12.310 1.00 0.00 C ATOM 3 C SER A 1 -19.597 -4.632 -10.932 1.00 0.00 C ATOM 4 O SER A 1 -20.263 -4.961 -9.952 1.00 0.00 O ATOM 5 CB SER A 1 -19.968 -3.138 -12.909 1.00 0.00 C ATOM 6 OG SER A 1 -19.782 -3.218 -14.312 1.00 0.00 O ATOM 0 H1 SER A 1 -21.949 -5.665 -12.601 1.00 0.00 H new ATOM 0 H2 SER A 1 -22.021 -4.646 -11.246 1.00 0.00 H new ATOM 0 H3 SER A 1 -22.190 -3.997 -12.806 1.00 0.00 H new ATOM 0 HA SER A 1 -19.803 -5.294 -12.940 1.00 0.00 H new ATOM 0 HB2 SER A 1 -20.801 -2.471 -12.687 1.00 0.00 H new ATOM 0 HB3 SER A 1 -19.081 -2.705 -12.446 1.00 0.00 H new ATOM 0 HG SER A 1 -19.611 -2.322 -14.671 1.00 0.00 H new ATOM 14 N VAL A 2 -18.299 -4.356 -10.865 1.00 0.00 N ATOM 15 CA VAL A 2 -17.565 -4.426 -9.607 1.00 0.00 C ATOM 16 C VAL A 2 -16.383 -3.463 -9.604 1.00 0.00 C ATOM 17 O VAL A 2 -15.869 -3.093 -10.659 1.00 0.00 O ATOM 18 CB VAL A 2 -17.051 -5.852 -9.336 1.00 0.00 C ATOM 19 CG1 VAL A 2 -16.468 -5.953 -7.935 1.00 0.00 C ATOM 20 CG2 VAL A 2 -18.166 -6.868 -9.532 1.00 0.00 C ATOM 0 H VAL A 2 -17.733 -4.081 -11.668 1.00 0.00 H new ATOM 0 HA VAL A 2 -18.262 -4.142 -8.819 1.00 0.00 H new ATOM 0 HB VAL A 2 -16.259 -6.074 -10.051 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -16.110 -6.968 -7.762 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.638 -5.254 -7.835 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -17.238 -5.710 -7.202 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -17.784 -7.870 -9.336 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -18.982 -6.650 -8.843 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -18.532 -6.813 -10.557 1.00 0.00 H new ATOM 30 N GLN A 3 -15.959 -3.059 -8.411 1.00 0.00 N ATOM 31 CA GLN A 3 -14.838 -2.138 -8.270 1.00 0.00 C ATOM 32 C GLN A 3 -13.509 -2.868 -8.435 1.00 0.00 C ATOM 33 O GLN A 3 -13.177 -3.759 -7.652 1.00 0.00 O ATOM 34 CB GLN A 3 -14.886 -1.446 -6.907 1.00 0.00 C ATOM 35 CG GLN A 3 -14.401 -0.006 -6.938 1.00 0.00 C ATOM 36 CD GLN A 3 -14.626 0.713 -5.622 1.00 0.00 C ATOM 37 OE1 GLN A 3 -15.753 1.075 -5.283 1.00 0.00 O ATOM 38 NE2 GLN A 3 -13.549 0.925 -4.872 1.00 0.00 N ATOM 0 H GLN A 3 -16.375 -3.355 -7.528 1.00 0.00 H new ATOM 0 HA GLN A 3 -14.919 -1.386 -9.055 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -15.910 -1.468 -6.534 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -14.277 -2.010 -6.201 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -13.338 0.011 -7.180 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -14.917 0.531 -7.734 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -12.634 0.608 -5.192 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -13.638 1.405 -3.976 1.00 0.00 H new ATOM 47 N ILE A 4 -12.754 -2.487 -9.459 1.00 0.00 N ATOM 48 CA ILE A 4 -11.463 -3.102 -9.729 1.00 0.00 C ATOM 49 C ILE A 4 -10.319 -2.153 -9.390 1.00 0.00 C ATOM 50 O ILE A 4 -9.258 -2.196 -10.011 1.00 0.00 O ATOM 51 CB ILE A 4 -11.338 -3.531 -11.204 1.00 0.00 C ATOM 52 CG1 ILE A 4 -12.027 -2.521 -12.126 1.00 0.00 C ATOM 53 CG2 ILE A 4 -11.921 -4.922 -11.406 1.00 0.00 C ATOM 54 CD1 ILE A 4 -11.479 -1.116 -12.002 1.00 0.00 C ATOM 0 H ILE A 4 -13.016 -1.753 -10.117 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.399 -3.987 -9.095 1.00 0.00 H new ATOM 0 HB ILE A 4 -10.279 -3.559 -11.461 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -11.921 -2.853 -13.159 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.094 -2.507 -11.903 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.824 -5.209 -12.453 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.383 -5.636 -10.783 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.975 -4.919 -11.127 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.014 -0.455 -12.684 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -11.609 -0.764 -10.979 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -10.418 -1.116 -12.254 1.00 0.00 H new ATOM 66 N LEU A 5 -10.543 -1.295 -8.399 1.00 0.00 N ATOM 67 CA LEU A 5 -9.531 -0.334 -7.977 1.00 0.00 C ATOM 68 C LEU A 5 -9.718 0.043 -6.510 1.00 0.00 C ATOM 69 O LEU A 5 -9.666 1.219 -6.147 1.00 0.00 O ATOM 70 CB LEU A 5 -9.593 0.921 -8.855 1.00 0.00 C ATOM 71 CG LEU A 5 -8.235 1.462 -9.304 1.00 0.00 C ATOM 72 CD1 LEU A 5 -8.333 2.055 -10.702 1.00 0.00 C ATOM 73 CD2 LEU A 5 -7.723 2.501 -8.318 1.00 0.00 C ATOM 0 H LEU A 5 -11.416 -1.246 -7.874 1.00 0.00 H new ATOM 0 HA LEU A 5 -8.552 -0.799 -8.090 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.189 0.698 -9.740 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.116 1.704 -8.307 1.00 0.00 H new ATOM 0 HG LEU A 5 -7.526 0.634 -9.331 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.357 2.435 -11.005 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -8.656 1.285 -11.402 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -9.056 2.871 -10.701 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.756 2.875 -8.653 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.431 3.327 -8.260 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.615 2.046 -7.333 1.00 0.00 H new ATOM 85 N ARG A 6 -9.934 -0.963 -5.670 1.00 0.00 N ATOM 86 CA ARG A 6 -10.129 -0.739 -4.242 1.00 0.00 C ATOM 87 C ARG A 6 -8.789 -0.637 -3.519 1.00 0.00 C ATOM 88 O ARG A 6 -7.764 -1.095 -4.025 1.00 0.00 O ATOM 89 CB ARG A 6 -10.963 -1.870 -3.636 1.00 0.00 C ATOM 90 CG ARG A 6 -11.870 -1.416 -2.503 1.00 0.00 C ATOM 91 CD ARG A 6 -13.088 -2.317 -2.372 1.00 0.00 C ATOM 92 NE ARG A 6 -13.462 -2.532 -0.976 1.00 0.00 N ATOM 93 CZ ARG A 6 -14.140 -1.649 -0.245 1.00 0.00 C ATOM 94 NH1 ARG A 6 -14.518 -0.492 -0.773 1.00 0.00 N ATOM 95 NH2 ARG A 6 -14.441 -1.925 1.016 1.00 0.00 N ATOM 0 H ARG A 6 -9.979 -1.942 -5.953 1.00 0.00 H new ATOM 0 HA ARG A 6 -10.662 0.204 -4.117 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -11.572 -2.321 -4.419 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -10.293 -2.646 -3.266 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -11.313 -1.417 -1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -12.192 -0.390 -2.682 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -13.927 -1.873 -2.908 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.881 -3.277 -2.844 1.00 0.00 H new ATOM 0 HE ARG A 6 -13.188 -3.410 -0.535 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -14.290 -0.275 -1.743 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -15.037 0.181 -0.209 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -14.153 -2.813 1.426 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.960 -1.249 1.576 1.00 0.00 H new ATOM 109 N CYS A 7 -8.806 -0.035 -2.334 1.00 0.00 N ATOM 110 CA CYS A 7 -7.592 0.126 -1.542 1.00 0.00 C ATOM 111 C CYS A 7 -7.839 -0.263 -0.085 1.00 0.00 C ATOM 112 O CYS A 7 -7.790 0.580 0.810 1.00 0.00 O ATOM 113 CB CYS A 7 -7.096 1.571 -1.621 1.00 0.00 C ATOM 114 SG CYS A 7 -6.264 1.987 -3.188 1.00 0.00 S ATOM 0 H CYS A 7 -9.646 0.349 -1.902 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.828 -0.535 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.943 2.243 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.407 1.753 -0.797 1.00 0.00 H new ATOM 119 N PRO A 8 -8.112 -1.555 0.170 1.00 0.00 N ATOM 120 CA PRO A 8 -8.369 -2.056 1.525 1.00 0.00 C ATOM 121 C PRO A 8 -7.242 -1.713 2.493 1.00 0.00 C ATOM 122 O PRO A 8 -6.353 -0.925 2.172 1.00 0.00 O ATOM 123 CB PRO A 8 -8.465 -3.573 1.335 1.00 0.00 C ATOM 124 CG PRO A 8 -8.844 -3.756 -0.094 1.00 0.00 C ATOM 125 CD PRO A 8 -8.194 -2.626 -0.840 1.00 0.00 C ATOM 0 HA PRO A 8 -9.264 -1.610 1.959 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.516 -4.060 1.558 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.210 -4.008 2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.501 -4.720 -0.469 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.927 -3.734 -0.217 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.208 -2.904 -1.212 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -8.786 -2.321 -1.703 1.00 0.00 H new ATOM 133 N ASP A 9 -7.286 -2.310 3.679 1.00 0.00 N ATOM 134 CA ASP A 9 -6.270 -2.069 4.697 1.00 0.00 C ATOM 135 C ASP A 9 -4.882 -2.431 4.177 1.00 0.00 C ATOM 136 O ASP A 9 -4.547 -3.609 4.043 1.00 0.00 O ATOM 137 CB ASP A 9 -6.581 -2.873 5.959 1.00 0.00 C ATOM 138 CG ASP A 9 -7.427 -2.095 6.948 1.00 0.00 C ATOM 139 OD1 ASP A 9 -6.939 -1.069 7.467 1.00 0.00 O ATOM 140 OD2 ASP A 9 -8.576 -2.511 7.202 1.00 0.00 O ATOM 0 H ASP A 9 -8.016 -2.965 3.959 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.281 -1.007 4.941 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.101 -3.790 5.683 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.647 -3.168 6.438 1.00 0.00 H new ATOM 145 N GLY A 10 -4.081 -1.413 3.883 1.00 0.00 N ATOM 146 CA GLY A 10 -2.739 -1.645 3.380 1.00 0.00 C ATOM 147 C GLY A 10 -2.339 -0.644 2.314 1.00 0.00 C ATOM 148 O GLY A 10 -1.159 -0.341 2.151 1.00 0.00 O ATOM 0 H GLY A 10 -4.337 -0.431 3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.030 -1.594 4.207 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.677 -2.653 2.969 1.00 0.00 H new ATOM 152 N MET A 11 -3.328 -0.130 1.588 1.00 0.00 N ATOM 153 CA MET A 11 -3.073 0.842 0.533 1.00 0.00 C ATOM 154 C MET A 11 -3.513 2.238 0.963 1.00 0.00 C ATOM 155 O MET A 11 -4.706 2.506 1.114 1.00 0.00 O ATOM 156 CB MET A 11 -3.804 0.438 -0.749 1.00 0.00 C ATOM 157 CG MET A 11 -3.392 -0.924 -1.281 1.00 0.00 C ATOM 158 SD MET A 11 -3.646 -1.082 -3.059 1.00 0.00 S ATOM 159 CE MET A 11 -4.548 -2.626 -3.138 1.00 0.00 C ATOM 0 H MET A 11 -4.311 -0.371 1.712 1.00 0.00 H new ATOM 0 HA MET A 11 -2.000 0.860 0.341 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.877 0.435 -0.560 1.00 0.00 H new ATOM 0 HB3 MET A 11 -3.618 1.190 -1.516 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.340 -1.096 -1.052 1.00 0.00 H new ATOM 0 HG3 MET A 11 -3.961 -1.698 -0.766 1.00 0.00 H new ATOM 0 HE1 MET A 11 -4.547 -2.996 -4.163 1.00 0.00 H new ATOM 0 HE2 MET A 11 -4.071 -3.359 -2.488 1.00 0.00 H new ATOM 0 HE3 MET A 11 -5.575 -2.464 -2.811 1.00 0.00 H new ATOM 169 N GLN A 12 -2.543 3.124 1.160 1.00 0.00 N ATOM 170 CA GLN A 12 -2.830 4.493 1.574 1.00 0.00 C ATOM 171 C GLN A 12 -3.159 5.370 0.369 1.00 0.00 C ATOM 172 O GLN A 12 -2.400 5.420 -0.599 1.00 0.00 O ATOM 173 CB GLN A 12 -1.639 5.079 2.335 1.00 0.00 C ATOM 174 CG GLN A 12 -1.950 6.391 3.034 1.00 0.00 C ATOM 175 CD GLN A 12 -0.823 7.397 2.913 1.00 0.00 C ATOM 176 OE1 GLN A 12 0.033 7.498 3.791 1.00 0.00 O ATOM 177 NE2 GLN A 12 -0.817 8.152 1.819 1.00 0.00 N ATOM 0 H GLN A 12 -1.551 2.919 1.040 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.698 4.471 2.232 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.299 4.354 3.075 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.815 5.234 1.639 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.860 6.817 2.611 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.149 6.199 4.088 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -1.546 8.036 1.115 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.083 8.847 1.683 1.00 0.00 H new ATOM 186 N MET A 13 -4.293 6.058 0.437 1.00 0.00 N ATOM 187 CA MET A 13 -4.721 6.933 -0.648 1.00 0.00 C ATOM 188 C MET A 13 -3.935 8.240 -0.635 1.00 0.00 C ATOM 189 O MET A 13 -3.710 8.830 0.422 1.00 0.00 O ATOM 190 CB MET A 13 -6.219 7.225 -0.535 1.00 0.00 C ATOM 191 CG MET A 13 -7.094 6.186 -1.220 1.00 0.00 C ATOM 192 SD MET A 13 -8.652 5.912 -0.355 1.00 0.00 S ATOM 193 CE MET A 13 -9.688 7.158 -1.119 1.00 0.00 C ATOM 0 H MET A 13 -4.932 6.027 1.231 1.00 0.00 H new ATOM 0 HA MET A 13 -4.527 6.422 -1.591 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.492 7.280 0.519 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.424 8.204 -0.969 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.301 6.507 -2.241 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.549 5.244 -1.286 1.00 0.00 H new ATOM 0 HE1 MET A 13 -10.688 7.114 -0.688 1.00 0.00 H new ATOM 0 HE2 MET A 13 -9.260 8.145 -0.943 1.00 0.00 H new ATOM 0 HE3 MET A 13 -9.747 6.974 -2.192 1.00 0.00 H new ATOM 203 N LEU A 14 -3.520 8.687 -1.815 1.00 0.00 N ATOM 204 CA LEU A 14 -2.759 9.926 -1.940 1.00 0.00 C ATOM 205 C LEU A 14 -3.671 11.091 -2.305 1.00 0.00 C ATOM 206 O LEU A 14 -4.799 10.892 -2.756 1.00 0.00 O ATOM 207 CB LEU A 14 -1.663 9.770 -2.997 1.00 0.00 C ATOM 208 CG LEU A 14 -0.540 8.800 -2.627 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.514 8.762 -3.724 1.00 0.00 C ATOM 210 CD2 LEU A 14 0.086 9.191 -1.297 1.00 0.00 C ATOM 0 H LEU A 14 -3.697 8.210 -2.699 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.298 10.139 -0.976 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.121 9.433 -3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.227 10.749 -3.193 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.966 7.802 -2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.306 8.067 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.056 8.434 -4.657 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.936 9.758 -3.857 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.883 8.490 -1.050 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.498 10.197 -1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.674 9.166 -0.516 1.00 0.00 H new ATOM 222 N ARG A 15 -3.175 12.308 -2.106 1.00 0.00 N ATOM 223 CA ARG A 15 -3.945 13.508 -2.417 1.00 0.00 C ATOM 224 C ARG A 15 -4.335 13.540 -3.890 1.00 0.00 C ATOM 225 O ARG A 15 -5.379 14.078 -4.255 1.00 0.00 O ATOM 226 CB ARG A 15 -3.140 14.760 -2.062 1.00 0.00 C ATOM 227 CG ARG A 15 -1.742 14.774 -2.660 1.00 0.00 C ATOM 228 CD ARG A 15 -0.709 15.261 -1.656 1.00 0.00 C ATOM 229 NE ARG A 15 -0.745 16.712 -1.492 1.00 0.00 N ATOM 230 CZ ARG A 15 -0.127 17.364 -0.509 1.00 0.00 C ATOM 231 NH1 ARG A 15 0.576 16.697 0.399 1.00 0.00 N ATOM 232 NH2 ARG A 15 -0.210 18.683 -0.433 1.00 0.00 N ATOM 0 H ARG A 15 -2.244 12.490 -1.731 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.857 13.489 -1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.682 15.640 -2.406 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.063 14.837 -0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.479 13.771 -2.996 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.728 15.418 -3.539 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.887 14.783 -0.693 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.285 14.958 -1.984 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.275 17.258 -2.171 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.644 15.681 0.345 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.048 17.201 1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.748 19.201 -1.128 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.264 19.181 0.320 1.00 0.00 H new ATOM 246 N SER A 16 -3.487 12.959 -4.734 1.00 0.00 N ATOM 247 CA SER A 16 -3.744 12.919 -6.169 1.00 0.00 C ATOM 248 C SER A 16 -4.792 11.864 -6.504 1.00 0.00 C ATOM 249 O SER A 16 -5.556 12.014 -7.459 1.00 0.00 O ATOM 250 CB SER A 16 -2.450 12.631 -6.932 1.00 0.00 C ATOM 251 OG SER A 16 -1.769 13.832 -7.252 1.00 0.00 O ATOM 0 H SER A 16 -2.617 12.510 -4.449 1.00 0.00 H new ATOM 0 HA SER A 16 -4.126 13.894 -6.472 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.804 11.992 -6.330 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.677 12.083 -7.847 1.00 0.00 H new ATOM 0 HG SER A 16 -0.944 13.621 -7.738 1.00 0.00 H new ATOM 257 N GLY A 17 -4.822 10.794 -5.716 1.00 0.00 N ATOM 258 CA GLY A 17 -5.780 9.729 -5.946 1.00 0.00 C ATOM 259 C GLY A 17 -5.136 8.355 -5.940 1.00 0.00 C ATOM 260 O GLY A 17 -5.786 7.361 -5.621 1.00 0.00 O ATOM 0 H GLY A 17 -4.199 10.646 -4.922 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.552 9.768 -5.178 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.275 9.890 -6.904 1.00 0.00 H new ATOM 264 N GLN A 18 -3.855 8.303 -6.293 1.00 0.00 N ATOM 265 CA GLN A 18 -3.124 7.043 -6.325 1.00 0.00 C ATOM 266 C GLN A 18 -3.112 6.383 -4.950 1.00 0.00 C ATOM 267 O GLN A 18 -3.538 6.978 -3.960 1.00 0.00 O ATOM 268 CB GLN A 18 -1.690 7.273 -6.807 1.00 0.00 C ATOM 269 CG GLN A 18 -1.171 6.174 -7.721 1.00 0.00 C ATOM 270 CD GLN A 18 -0.546 6.719 -8.992 1.00 0.00 C ATOM 271 OE1 GLN A 18 -1.236 7.258 -9.856 1.00 0.00 O ATOM 272 NE2 GLN A 18 0.770 6.577 -9.111 1.00 0.00 N ATOM 0 H GLN A 18 -3.303 9.118 -6.560 1.00 0.00 H new ATOM 0 HA GLN A 18 -3.632 6.376 -7.022 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.641 8.226 -7.334 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -1.033 7.354 -5.941 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.433 5.578 -7.184 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -1.992 5.506 -7.982 1.00 0.00 H new ATOM 0 HE21 GLN A 18 1.303 6.123 -8.369 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.247 6.922 -9.944 1.00 0.00 H new ATOM 281 N CYS A 19 -2.619 5.149 -4.896 1.00 0.00 N ATOM 282 CA CYS A 19 -2.550 4.407 -3.643 1.00 0.00 C ATOM 283 C CYS A 19 -1.137 3.885 -3.398 1.00 0.00 C ATOM 284 O CYS A 19 -0.589 3.142 -4.212 1.00 0.00 O ATOM 285 CB CYS A 19 -3.543 3.242 -3.661 1.00 0.00 C ATOM 286 SG CYS A 19 -5.062 3.547 -2.701 1.00 0.00 S ATOM 0 H CYS A 19 -2.262 4.643 -5.706 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.813 5.085 -2.831 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.816 3.026 -4.694 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.050 2.352 -3.269 1.00 0.00 H new ATOM 291 N VAL A 20 -0.552 4.279 -2.271 1.00 0.00 N ATOM 292 CA VAL A 20 0.796 3.850 -1.920 1.00 0.00 C ATOM 293 C VAL A 20 0.764 2.703 -0.915 1.00 0.00 C ATOM 294 O VAL A 20 0.256 2.851 0.196 1.00 0.00 O ATOM 295 CB VAL A 20 1.618 5.011 -1.329 1.00 0.00 C ATOM 296 CG1 VAL A 20 3.074 4.603 -1.160 1.00 0.00 C ATOM 297 CG2 VAL A 20 1.502 6.248 -2.205 1.00 0.00 C ATOM 0 H VAL A 20 -0.991 4.894 -1.586 1.00 0.00 H new ATOM 0 HA VAL A 20 1.270 3.510 -2.841 1.00 0.00 H new ATOM 0 HB VAL A 20 1.216 5.252 -0.345 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.639 5.436 -0.741 1.00 0.00 H new ATOM 0 HG12 VAL A 20 3.136 3.748 -0.487 1.00 0.00 H new ATOM 0 HG13 VAL A 20 3.491 4.333 -2.130 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.089 7.057 -1.771 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.876 6.023 -3.204 1.00 0.00 H new ATOM 0 HG23 VAL A 20 0.457 6.552 -2.269 1.00 0.00 H new ATOM 307 N ALA A 21 1.312 1.559 -1.314 1.00 0.00 N ATOM 308 CA ALA A 21 1.346 0.388 -0.448 1.00 0.00 C ATOM 309 C ALA A 21 2.168 0.658 0.807 1.00 0.00 C ATOM 310 O ALA A 21 3.206 1.317 0.752 1.00 0.00 O ATOM 311 CB ALA A 21 1.909 -0.808 -1.203 1.00 0.00 C ATOM 0 H ALA A 21 1.738 1.419 -2.230 1.00 0.00 H new ATOM 0 HA ALA A 21 0.325 0.163 -0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.929 -1.677 -0.545 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.280 -1.022 -2.067 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.921 -0.583 -1.538 1.00 0.00 H new ATOM 317 N THR A 22 1.696 0.144 1.939 1.00 0.00 N ATOM 318 CA THR A 22 2.387 0.331 3.209 1.00 0.00 C ATOM 319 C THR A 22 3.463 -0.734 3.405 1.00 0.00 C ATOM 320 O THR A 22 3.458 -1.462 4.397 1.00 0.00 O ATOM 321 CB THR A 22 1.389 0.288 4.367 1.00 0.00 C ATOM 322 OG1 THR A 22 2.033 0.567 5.597 1.00 0.00 O ATOM 323 CG2 THR A 22 0.693 -1.050 4.507 1.00 0.00 C ATOM 0 H THR A 22 0.838 -0.405 2.002 1.00 0.00 H new ATOM 0 HA THR A 22 2.870 1.308 3.192 1.00 0.00 H new ATOM 0 HB THR A 22 0.642 1.047 4.132 1.00 0.00 H new ATOM 0 HG1 THR A 22 2.737 -0.096 5.756 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.001 -1.013 5.347 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.144 -1.272 3.592 1.00 0.00 H new ATOM 0 HG23 THR A 22 1.435 -1.829 4.683 1.00 0.00 H new ATOM 331 N THR A 23 4.388 -0.817 2.453 1.00 0.00 N ATOM 332 CA THR A 23 5.471 -1.791 2.521 1.00 0.00 C ATOM 333 C THR A 23 6.826 -1.093 2.577 1.00 0.00 C ATOM 334 O THR A 23 7.825 -1.611 2.080 1.00 0.00 O ATOM 335 CB THR A 23 5.413 -2.730 1.315 1.00 0.00 C ATOM 336 OG1 THR A 23 4.720 -2.124 0.238 1.00 0.00 O ATOM 337 CG2 THR A 23 4.731 -4.048 1.615 1.00 0.00 C ATOM 0 H THR A 23 4.409 -0.221 1.625 1.00 0.00 H new ATOM 0 HA THR A 23 5.348 -2.375 3.433 1.00 0.00 H new ATOM 0 HB THR A 23 6.453 -2.927 1.054 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.696 -2.740 -0.524 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.724 -4.667 0.718 1.00 0.00 H new ATOM 0 HG22 THR A 23 5.271 -4.565 2.408 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.706 -3.862 1.936 1.00 0.00 H new ATOM 345 N GLU A 24 6.852 0.089 3.185 1.00 0.00 N ATOM 346 CA GLU A 24 8.082 0.860 3.308 1.00 0.00 C ATOM 347 C GLU A 24 9.109 0.132 4.175 1.00 0.00 C ATOM 348 O GLU A 24 10.279 0.034 3.806 1.00 0.00 O ATOM 349 CB GLU A 24 7.788 2.244 3.894 1.00 0.00 C ATOM 350 CG GLU A 24 6.494 2.864 3.387 1.00 0.00 C ATOM 351 CD GLU A 24 5.433 2.964 4.465 1.00 0.00 C ATOM 352 OE1 GLU A 24 4.964 1.906 4.937 1.00 0.00 O ATOM 353 OE2 GLU A 24 5.069 4.099 4.838 1.00 0.00 O ATOM 0 H GLU A 24 6.033 0.533 3.600 1.00 0.00 H new ATOM 0 HA GLU A 24 8.502 0.977 2.309 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.741 2.166 4.980 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.617 2.912 3.658 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.702 3.859 2.994 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.110 2.268 2.559 1.00 0.00 H new ATOM 360 N PRO A 25 8.689 -0.391 5.345 1.00 0.00 N ATOM 361 CA PRO A 25 9.590 -1.109 6.253 1.00 0.00 C ATOM 362 C PRO A 25 10.437 -2.157 5.531 1.00 0.00 C ATOM 363 O PRO A 25 9.943 -3.229 5.181 1.00 0.00 O ATOM 364 CB PRO A 25 8.632 -1.785 7.235 1.00 0.00 C ATOM 365 CG PRO A 25 7.436 -0.898 7.261 1.00 0.00 C ATOM 366 CD PRO A 25 7.310 -0.328 5.873 1.00 0.00 C ATOM 0 HA PRO A 25 10.310 -0.440 6.724 1.00 0.00 H new ATOM 0 HB2 PRO A 25 8.372 -2.791 6.907 1.00 0.00 H new ATOM 0 HB3 PRO A 25 9.079 -1.878 8.225 1.00 0.00 H new ATOM 0 HG2 PRO A 25 6.542 -1.457 7.535 1.00 0.00 H new ATOM 0 HG3 PRO A 25 7.555 -0.105 7.999 1.00 0.00 H new ATOM 0 HD2 PRO A 25 6.620 -0.910 5.262 1.00 0.00 H new ATOM 0 HD3 PRO A 25 6.934 0.695 5.892 1.00 0.00 H new ATOM 374 N PRO A 26 11.728 -1.861 5.298 1.00 0.00 N ATOM 375 CA PRO A 26 12.638 -2.785 4.614 1.00 0.00 C ATOM 376 C PRO A 26 12.742 -4.129 5.328 1.00 0.00 C ATOM 377 O PRO A 26 11.876 -4.486 6.128 1.00 0.00 O ATOM 378 CB PRO A 26 13.988 -2.059 4.646 1.00 0.00 C ATOM 379 CG PRO A 26 13.649 -0.623 4.845 1.00 0.00 C ATOM 380 CD PRO A 26 12.401 -0.606 5.679 1.00 0.00 C ATOM 0 HA PRO A 26 12.292 -3.020 3.607 1.00 0.00 H new ATOM 0 HB2 PRO A 26 14.617 -2.432 5.454 1.00 0.00 H new ATOM 0 HB3 PRO A 26 14.539 -2.209 3.718 1.00 0.00 H new ATOM 0 HG2 PRO A 26 14.461 -0.096 5.346 1.00 0.00 H new ATOM 0 HG3 PRO A 26 13.487 -0.124 3.890 1.00 0.00 H new ATOM 0 HD2 PRO A 26 12.629 -0.578 6.745 1.00 0.00 H new ATOM 0 HD3 PRO A 26 11.783 0.265 5.462 1.00 0.00 H new ATOM 388 N PHE A 27 13.805 -4.868 5.036 1.00 0.00 N ATOM 389 CA PHE A 27 14.022 -6.173 5.653 1.00 0.00 C ATOM 390 C PHE A 27 14.771 -6.031 6.974 1.00 0.00 C ATOM 391 O PHE A 27 15.928 -5.611 7.001 1.00 0.00 O ATOM 392 CB PHE A 27 14.803 -7.085 4.705 1.00 0.00 C ATOM 393 CG PHE A 27 14.338 -8.513 4.726 1.00 0.00 C ATOM 394 CD1 PHE A 27 13.145 -8.874 4.119 1.00 0.00 C ATOM 395 CD2 PHE A 27 15.093 -9.492 5.351 1.00 0.00 C ATOM 396 CE1 PHE A 27 12.714 -10.188 4.137 1.00 0.00 C ATOM 397 CE2 PHE A 27 14.666 -10.807 5.372 1.00 0.00 C ATOM 398 CZ PHE A 27 13.476 -11.155 4.764 1.00 0.00 C ATOM 0 H PHE A 27 14.531 -4.587 4.376 1.00 0.00 H new ATOM 0 HA PHE A 27 13.048 -6.619 5.854 1.00 0.00 H new ATOM 0 HB2 PHE A 27 14.717 -6.699 3.689 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.860 -7.052 4.970 1.00 0.00 H new ATOM 0 HD1 PHE A 27 12.546 -8.122 3.627 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.025 -9.225 5.827 1.00 0.00 H new ATOM 0 HE1 PHE A 27 11.783 -10.458 3.661 1.00 0.00 H new ATOM 0 HE2 PHE A 27 15.263 -11.561 5.863 1.00 0.00 H new ATOM 0 HZ PHE A 27 13.141 -12.182 4.779 1.00 0.00 H new ATOM 408 N ASP A 28 14.103 -6.382 8.067 1.00 0.00 N ATOM 409 CA ASP A 28 14.706 -6.294 9.393 1.00 0.00 C ATOM 410 C ASP A 28 15.955 -7.168 9.485 1.00 0.00 C ATOM 411 O ASP A 28 17.024 -6.695 9.870 1.00 0.00 O ATOM 412 CB ASP A 28 13.694 -6.708 10.465 1.00 0.00 C ATOM 413 CG ASP A 28 13.613 -5.705 11.599 1.00 0.00 C ATOM 414 OD1 ASP A 28 13.719 -4.490 11.328 1.00 0.00 O ATOM 415 OD2 ASP A 28 13.443 -6.134 12.761 1.00 0.00 O ATOM 0 H ASP A 28 13.144 -6.730 8.062 1.00 0.00 H new ATOM 0 HA ASP A 28 15.000 -5.258 9.563 1.00 0.00 H new ATOM 0 HB2 ASP A 28 12.710 -6.818 10.009 1.00 0.00 H new ATOM 0 HB3 ASP A 28 13.971 -7.683 10.865 1.00 0.00 H new ATOM 420 N PRO A 29 15.838 -8.460 9.132 1.00 0.00 N ATOM 421 CA PRO A 29 16.966 -9.397 9.178 1.00 0.00 C ATOM 422 C PRO A 29 18.193 -8.861 8.446 1.00 0.00 C ATOM 423 O PRO A 29 18.334 -9.042 7.237 1.00 0.00 O ATOM 424 CB PRO A 29 16.425 -10.641 8.474 1.00 0.00 C ATOM 425 CG PRO A 29 14.950 -10.572 8.662 1.00 0.00 C ATOM 426 CD PRO A 29 14.600 -9.110 8.660 1.00 0.00 C ATOM 0 HA PRO A 29 17.301 -9.582 10.199 1.00 0.00 H new ATOM 0 HB2 PRO A 29 16.689 -10.644 7.417 1.00 0.00 H new ATOM 0 HB3 PRO A 29 16.837 -11.552 8.908 1.00 0.00 H new ATOM 0 HG2 PRO A 29 14.430 -11.099 7.862 1.00 0.00 H new ATOM 0 HG3 PRO A 29 14.654 -11.043 9.599 1.00 0.00 H new ATOM 0 HD2 PRO A 29 14.320 -8.765 7.665 1.00 0.00 H new ATOM 0 HD3 PRO A 29 13.758 -8.898 9.319 1.00 0.00 H new ATOM 434 N ASP A 30 19.078 -8.202 9.187 1.00 0.00 N ATOM 435 CA ASP A 30 20.293 -7.642 8.608 1.00 0.00 C ATOM 436 C ASP A 30 21.416 -8.673 8.595 1.00 0.00 C ATOM 437 O ASP A 30 22.254 -8.681 7.694 1.00 0.00 O ATOM 438 CB ASP A 30 20.731 -6.402 9.393 1.00 0.00 C ATOM 439 CG ASP A 30 21.049 -6.717 10.842 1.00 0.00 C ATOM 440 OD1 ASP A 30 20.340 -7.556 11.436 1.00 0.00 O ATOM 441 OD2 ASP A 30 22.008 -6.125 11.380 1.00 0.00 O ATOM 0 H ASP A 30 18.976 -8.043 10.189 1.00 0.00 H new ATOM 0 HA ASP A 30 20.077 -7.356 7.579 1.00 0.00 H new ATOM 0 HB2 ASP A 30 21.610 -5.966 8.918 1.00 0.00 H new ATOM 0 HB3 ASP A 30 19.941 -5.652 9.352 1.00 0.00 H new ATOM 446 N SER A 31 21.426 -9.542 9.600 1.00 0.00 N ATOM 447 CA SER A 31 22.446 -10.577 9.704 1.00 0.00 C ATOM 448 C SER A 31 22.117 -11.556 10.829 1.00 0.00 C ATOM 449 O SER A 31 23.010 -12.055 11.513 1.00 0.00 O ATOM 450 CB SER A 31 23.820 -9.949 9.948 1.00 0.00 C ATOM 451 OG SER A 31 24.401 -9.508 8.733 1.00 0.00 O ATOM 0 H SER A 31 20.739 -9.550 10.354 1.00 0.00 H new ATOM 0 HA SER A 31 22.466 -11.125 8.762 1.00 0.00 H new ATOM 0 HB2 SER A 31 23.722 -9.108 10.635 1.00 0.00 H new ATOM 0 HB3 SER A 31 24.476 -10.676 10.426 1.00 0.00 H new ATOM 0 HG SER A 31 23.696 -9.359 8.068 1.00 0.00 H new ATOM 457 N TYR A 32 20.828 -11.827 11.010 1.00 0.00 N ATOM 458 CA TYR A 32 20.380 -12.744 12.050 1.00 0.00 C ATOM 459 C TYR A 32 19.017 -13.335 11.704 1.00 0.00 C ATOM 460 O TYR A 32 18.431 -14.016 12.572 1.00 0.00 O ATOM 461 CB TYR A 32 20.311 -12.027 13.398 1.00 0.00 C ATOM 462 CG TYR A 32 20.731 -12.890 14.567 1.00 0.00 C ATOM 463 CD1 TYR A 32 22.073 -13.163 14.806 1.00 0.00 C ATOM 464 CD2 TYR A 32 19.788 -13.431 15.430 1.00 0.00 C ATOM 465 CE1 TYR A 32 22.462 -13.952 15.872 1.00 0.00 C ATOM 466 CE2 TYR A 32 20.169 -14.220 16.499 1.00 0.00 C ATOM 467 CZ TYR A 32 21.507 -14.477 16.716 1.00 0.00 C ATOM 468 OH TYR A 32 21.889 -15.263 17.778 1.00 0.00 O ATOM 469 OXT TYR A 32 18.546 -13.109 10.570 1.00 0.00 O ATOM 0 H TYR A 32 20.077 -11.424 10.450 1.00 0.00 H new ATOM 0 HA TYR A 32 21.102 -13.558 12.117 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.948 -11.143 13.363 1.00 0.00 H new ATOM 0 HB3 TYR A 32 19.291 -11.679 13.563 1.00 0.00 H new ATOM 0 HD1 TYR A 32 22.824 -12.752 14.148 1.00 0.00 H new ATOM 0 HD2 TYR A 32 18.740 -13.232 15.263 1.00 0.00 H new ATOM 0 HE1 TYR A 32 23.509 -14.156 16.043 1.00 0.00 H new ATOM 0 HE2 TYR A 32 19.423 -14.633 17.161 1.00 0.00 H new ATOM 0 HH TYR A 32 21.094 -15.552 18.274 1.00 0.00 H new TER 479 TYR A 32