USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 238 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 ASN : amide:sc= -0.058 X(o=-0.058,f=-0.058) USER MOD Single : A 1 ASN N :NH3+ -147:sc= 0.0452 (180deg=-0.141) USER MOD Single : A 5 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 CYS SG : rot -160:sc= 0.179 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN :FLIP amide:sc= -0.146 F(o=-1.1,f=-0.15) USER MOD Single : A 18 ASN :FLIP amide:sc=-0.00702 F(o=-1,f=-0.007) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot -160:sc= -3.2! USER MOD Single : A 27 CYS SG : rot -71:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -10.570 -14.627 -3.789 1.00 0.00 N ATOM 2 CA ASN A 1 -11.202 -15.770 -4.494 1.00 0.00 C ATOM 3 C ASN A 1 -11.670 -16.799 -3.476 1.00 0.00 C ATOM 4 O ASN A 1 -11.525 -16.592 -2.270 1.00 0.00 O ATOM 5 CB ASN A 1 -10.214 -16.442 -5.462 1.00 0.00 C ATOM 6 CG ASN A 1 -9.477 -15.458 -6.348 1.00 0.00 C ATOM 7 OD1 ASN A 1 -9.952 -15.090 -7.421 1.00 0.00 O ATOM 8 ND2 ASN A 1 -8.296 -15.046 -5.918 1.00 0.00 N ATOM 0 H1 ASN A 1 -10.752 -13.750 -4.317 1.00 0.00 H new ATOM 0 H2 ASN A 1 -10.970 -14.545 -2.833 1.00 0.00 H new ATOM 0 H3 ASN A 1 -9.544 -14.785 -3.722 1.00 0.00 H new ATOM 0 HA ASN A 1 -12.048 -15.388 -5.066 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -9.488 -17.017 -4.887 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -10.756 -17.150 -6.090 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -7.745 -14.400 -6.483 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -7.937 -15.374 -5.022 1.00 0.00 H new ATOM 17 N GLY A 2 -12.229 -17.900 -3.967 1.00 0.00 N ATOM 18 CA GLY A 2 -12.616 -19.001 -3.104 1.00 0.00 C ATOM 19 C GLY A 2 -13.716 -18.632 -2.135 1.00 0.00 C ATOM 20 O GLY A 2 -14.868 -18.452 -2.530 1.00 0.00 O ATOM 0 H GLY A 2 -12.422 -18.050 -4.957 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -12.946 -19.839 -3.718 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -11.745 -19.340 -2.544 1.00 0.00 H new ATOM 24 N ALA A 3 -13.360 -18.506 -0.864 1.00 0.00 N ATOM 25 CA ALA A 3 -14.331 -18.210 0.175 1.00 0.00 C ATOM 26 C ALA A 3 -14.424 -16.711 0.430 1.00 0.00 C ATOM 27 O ALA A 3 -15.376 -16.232 1.044 1.00 0.00 O ATOM 28 CB ALA A 3 -13.966 -18.942 1.458 1.00 0.00 C ATOM 0 H ALA A 3 -12.402 -18.605 -0.529 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.307 -18.555 -0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -14.701 -18.712 2.230 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -13.957 -20.016 1.274 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.979 -18.622 1.791 1.00 0.00 H new ATOM 34 N ILE A 4 -13.433 -15.973 -0.045 1.00 0.00 N ATOM 35 CA ILE A 4 -13.399 -14.535 0.169 1.00 0.00 C ATOM 36 C ILE A 4 -14.070 -13.815 -0.996 1.00 0.00 C ATOM 37 O ILE A 4 -13.444 -13.535 -2.022 1.00 0.00 O ATOM 38 CB ILE A 4 -11.955 -13.995 0.360 1.00 0.00 C ATOM 39 CG1 ILE A 4 -11.296 -14.599 1.612 1.00 0.00 C ATOM 40 CG2 ILE A 4 -11.956 -12.471 0.461 1.00 0.00 C ATOM 41 CD1 ILE A 4 -10.803 -16.023 1.440 1.00 0.00 C ATOM 0 H ILE A 4 -12.646 -16.343 -0.578 1.00 0.00 H new ATOM 0 HA ILE A 4 -13.945 -14.337 1.092 1.00 0.00 H new ATOM 0 HB ILE A 4 -11.376 -14.292 -0.514 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.455 -13.970 1.904 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -12.013 -14.573 2.433 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -10.935 -12.115 0.594 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -12.372 -12.046 -0.452 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.562 -12.163 1.313 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -10.353 -16.367 2.371 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -11.641 -16.670 1.181 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -10.059 -16.057 0.644 1.00 0.00 H new ATOM 53 N CYS A 5 -15.357 -13.553 -0.838 1.00 0.00 N ATOM 54 CA CYS A 5 -16.123 -12.823 -1.836 1.00 0.00 C ATOM 55 C CYS A 5 -16.606 -11.502 -1.254 1.00 0.00 C ATOM 56 O CYS A 5 -16.656 -10.483 -1.943 1.00 0.00 O ATOM 57 CB CYS A 5 -17.311 -13.663 -2.310 1.00 0.00 C ATOM 58 SG CYS A 5 -18.322 -12.880 -3.589 1.00 0.00 S ATOM 0 H CYS A 5 -15.897 -13.838 -0.021 1.00 0.00 H new ATOM 0 HA CYS A 5 -15.482 -12.616 -2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -16.938 -14.614 -2.691 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -17.944 -13.890 -1.452 1.00 0.00 H new ATOM 0 HG CYS A 5 -19.296 -13.675 -3.919 1.00 0.00 H new ATOM 64 N TRP A 6 -16.948 -11.525 0.023 1.00 0.00 N ATOM 65 CA TRP A 6 -17.416 -10.341 0.719 1.00 0.00 C ATOM 66 C TRP A 6 -16.787 -10.284 2.107 1.00 0.00 C ATOM 67 O TRP A 6 -17.019 -11.163 2.938 1.00 0.00 O ATOM 68 CB TRP A 6 -18.944 -10.367 0.827 1.00 0.00 C ATOM 69 CG TRP A 6 -19.539 -9.113 1.398 1.00 0.00 C ATOM 70 CD1 TRP A 6 -19.638 -8.780 2.717 1.00 0.00 C ATOM 71 CD2 TRP A 6 -20.136 -8.036 0.666 1.00 0.00 C ATOM 72 NE1 TRP A 6 -20.247 -7.557 2.851 1.00 0.00 N ATOM 73 CE2 TRP A 6 -20.564 -7.080 1.607 1.00 0.00 C ATOM 74 CE3 TRP A 6 -20.345 -7.782 -0.693 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -21.191 -5.895 1.231 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -20.967 -6.607 -1.062 1.00 0.00 C ATOM 77 CH2 TRP A 6 -21.383 -5.676 -0.104 1.00 0.00 C ATOM 0 H TRP A 6 -16.909 -12.363 0.604 1.00 0.00 H new ATOM 0 HA TRP A 6 -17.123 -9.453 0.160 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -19.365 -10.538 -0.164 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -19.239 -11.212 1.449 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -19.288 -9.390 3.537 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -20.433 -7.081 3.734 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -20.025 -8.493 -1.441 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -21.514 -5.175 1.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -21.136 -6.402 -2.109 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -21.866 -4.765 -0.426 1.00 0.00 H new ATOM 88 N GLY A 7 -15.980 -9.263 2.351 1.00 0.00 N ATOM 89 CA GLY A 7 -15.333 -9.129 3.637 1.00 0.00 C ATOM 90 C GLY A 7 -15.674 -7.816 4.311 1.00 0.00 C ATOM 91 O GLY A 7 -16.186 -6.906 3.659 1.00 0.00 O ATOM 0 H GLY A 7 -15.762 -8.525 1.681 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -15.633 -9.956 4.281 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -14.253 -9.201 3.508 1.00 0.00 H new ATOM 95 N PRO A 8 -15.412 -7.691 5.625 1.00 0.00 N ATOM 96 CA PRO A 8 -15.645 -6.446 6.373 1.00 0.00 C ATOM 97 C PRO A 8 -14.814 -5.290 5.828 1.00 0.00 C ATOM 98 O PRO A 8 -15.167 -4.120 5.979 1.00 0.00 O ATOM 99 CB PRO A 8 -15.210 -6.790 7.805 1.00 0.00 C ATOM 100 CG PRO A 8 -15.238 -8.278 7.870 1.00 0.00 C ATOM 101 CD PRO A 8 -14.885 -8.758 6.492 1.00 0.00 C ATOM 0 HA PRO A 8 -16.682 -6.118 6.303 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -14.213 -6.404 8.018 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -15.885 -6.350 8.539 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -14.526 -8.650 8.607 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -16.223 -8.637 8.168 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.809 -8.882 6.371 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -15.344 -9.722 6.270 1.00 0.00 H new ATOM 109 N CYS A 9 -13.704 -5.637 5.197 1.00 0.00 N ATOM 110 CA CYS A 9 -12.846 -4.663 4.550 1.00 0.00 C ATOM 111 C CYS A 9 -12.832 -4.924 3.048 1.00 0.00 C ATOM 112 O CYS A 9 -12.748 -6.078 2.621 1.00 0.00 O ATOM 113 CB CYS A 9 -11.428 -4.766 5.109 1.00 0.00 C ATOM 114 SG CYS A 9 -11.330 -4.635 6.909 1.00 0.00 S ATOM 0 H CYS A 9 -13.375 -6.599 5.120 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.227 -3.660 4.741 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -10.996 -5.718 4.801 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -10.816 -3.981 4.665 1.00 0.00 H new ATOM 0 HG CYS A 9 -10.119 -4.313 7.255 1.00 0.00 H new ATOM 120 N PRO A 10 -12.940 -3.866 2.228 1.00 0.00 N ATOM 121 CA PRO A 10 -12.923 -3.994 0.766 1.00 0.00 C ATOM 122 C PRO A 10 -11.648 -4.663 0.262 1.00 0.00 C ATOM 123 O PRO A 10 -10.544 -4.149 0.453 1.00 0.00 O ATOM 124 CB PRO A 10 -12.982 -2.545 0.272 1.00 0.00 C ATOM 125 CG PRO A 10 -13.546 -1.770 1.407 1.00 0.00 C ATOM 126 CD PRO A 10 -13.095 -2.467 2.656 1.00 0.00 C ATOM 0 HA PRO A 10 -13.744 -4.615 0.407 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.991 -2.181 0.000 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.609 -2.457 -0.615 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -13.193 -0.739 1.388 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.634 -1.735 1.352 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.158 -2.055 3.030 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.828 -2.371 3.457 1.00 0.00 H new ATOM 134 N THR A 11 -11.817 -5.804 -0.396 1.00 0.00 N ATOM 135 CA THR A 11 -10.696 -6.556 -0.934 1.00 0.00 C ATOM 136 C THR A 11 -9.981 -5.751 -2.012 1.00 0.00 C ATOM 137 O THR A 11 -8.753 -5.740 -2.085 1.00 0.00 O ATOM 138 CB THR A 11 -11.167 -7.898 -1.524 1.00 0.00 C ATOM 139 OG1 THR A 11 -12.004 -8.573 -0.575 1.00 0.00 O ATOM 140 CG2 THR A 11 -9.982 -8.785 -1.879 1.00 0.00 C ATOM 0 H THR A 11 -12.728 -6.229 -0.569 1.00 0.00 H new ATOM 0 HA THR A 11 -10.005 -6.754 -0.115 1.00 0.00 H new ATOM 0 HB THR A 11 -11.729 -7.694 -2.435 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.304 -9.426 -0.952 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.343 -9.726 -2.293 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.357 -8.280 -2.616 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.396 -8.985 -0.982 1.00 0.00 H new ATOM 148 N ALA A 12 -10.766 -5.062 -2.831 1.00 0.00 N ATOM 149 CA ALA A 12 -10.224 -4.222 -3.890 1.00 0.00 C ATOM 150 C ALA A 12 -9.338 -3.125 -3.313 1.00 0.00 C ATOM 151 O ALA A 12 -8.258 -2.852 -3.830 1.00 0.00 O ATOM 152 CB ALA A 12 -11.351 -3.616 -4.711 1.00 0.00 C ATOM 0 H ALA A 12 -11.785 -5.069 -2.781 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.612 -4.846 -4.541 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -10.931 -2.990 -5.499 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.945 -4.413 -5.158 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.986 -3.009 -4.065 1.00 0.00 H new ATOM 158 N PHE A 13 -9.788 -2.520 -2.222 1.00 0.00 N ATOM 159 CA PHE A 13 -9.036 -1.450 -1.582 1.00 0.00 C ATOM 160 C PHE A 13 -7.735 -1.995 -0.993 1.00 0.00 C ATOM 161 O PHE A 13 -6.720 -1.299 -0.950 1.00 0.00 O ATOM 162 CB PHE A 13 -9.881 -0.780 -0.496 1.00 0.00 C ATOM 163 CG PHE A 13 -9.289 0.495 0.029 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.334 1.654 -0.727 1.00 0.00 C ATOM 165 CD2 PHE A 13 -8.693 0.536 1.276 1.00 0.00 C ATOM 166 CE1 PHE A 13 -8.792 2.829 -0.249 1.00 0.00 C ATOM 167 CE2 PHE A 13 -8.150 1.707 1.760 1.00 0.00 C ATOM 168 CZ PHE A 13 -8.199 2.857 0.997 1.00 0.00 C ATOM 0 H PHE A 13 -10.669 -2.752 -1.762 1.00 0.00 H new ATOM 0 HA PHE A 13 -8.787 -0.701 -2.333 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.873 -0.571 -0.897 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -10.012 -1.477 0.332 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -9.799 1.638 -1.702 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.652 -0.360 1.878 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.832 3.726 -0.849 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.687 1.725 2.735 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.775 3.776 1.374 1.00 0.00 H new ATOM 178 N ARG A 14 -7.772 -3.252 -0.558 1.00 0.00 N ATOM 179 CA ARG A 14 -6.584 -3.925 -0.038 1.00 0.00 C ATOM 180 C ARG A 14 -5.591 -4.213 -1.160 1.00 0.00 C ATOM 181 O ARG A 14 -4.382 -4.268 -0.934 1.00 0.00 O ATOM 182 CB ARG A 14 -6.964 -5.238 0.658 1.00 0.00 C ATOM 183 CG ARG A 14 -7.662 -5.054 1.996 1.00 0.00 C ATOM 184 CD ARG A 14 -8.023 -6.393 2.633 1.00 0.00 C ATOM 185 NE ARG A 14 -8.504 -6.231 4.004 1.00 0.00 N ATOM 186 CZ ARG A 14 -8.869 -7.237 4.800 1.00 0.00 C ATOM 187 NH1 ARG A 14 -8.850 -8.488 4.358 1.00 0.00 N ATOM 188 NH2 ARG A 14 -9.256 -6.987 6.043 1.00 0.00 N ATOM 0 H ARG A 14 -8.615 -3.827 -0.555 1.00 0.00 H new ATOM 0 HA ARG A 14 -6.117 -3.260 0.688 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.614 -5.812 -0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.062 -5.830 0.810 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.015 -4.493 2.670 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.566 -4.462 1.856 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.790 -6.885 2.035 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.149 -7.044 2.629 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.565 -5.284 4.377 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.554 -8.687 3.402 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.131 -9.251 4.974 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -9.274 -6.027 6.388 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.536 -7.754 6.654 1.00 0.00 H new ATOM 202 N GLN A 15 -6.110 -4.387 -2.366 1.00 0.00 N ATOM 203 CA GLN A 15 -5.284 -4.723 -3.518 1.00 0.00 C ATOM 204 C GLN A 15 -4.660 -3.477 -4.128 1.00 0.00 C ATOM 205 O GLN A 15 -3.503 -3.493 -4.552 1.00 0.00 O ATOM 206 CB GLN A 15 -6.116 -5.461 -4.570 1.00 0.00 C ATOM 207 CG GLN A 15 -6.531 -6.855 -4.138 1.00 0.00 C ATOM 208 CD GLN A 15 -5.347 -7.786 -3.956 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.332 -7.631 -4.791 1.00 0.00 O flip ATOM 210 NE2 GLN A 15 -5.357 -8.656 -3.086 1.00 0.00 N flip ATOM 0 H GLN A 15 -7.105 -4.301 -2.574 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.480 -5.375 -3.176 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.009 -4.876 -4.793 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.542 -5.530 -5.494 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.086 -6.791 -3.202 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.208 -7.275 -4.882 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.159 -8.743 -2.461 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.564 -9.290 -2.989 1.00 0.00 H new ATOM 219 N ILE A 16 -5.428 -2.400 -4.165 1.00 0.00 N ATOM 220 CA ILE A 16 -4.965 -1.153 -4.752 1.00 0.00 C ATOM 221 C ILE A 16 -4.079 -0.389 -3.771 1.00 0.00 C ATOM 222 O ILE A 16 -3.109 0.257 -4.170 1.00 0.00 O ATOM 223 CB ILE A 16 -6.152 -0.258 -5.176 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.093 -1.024 -6.115 1.00 0.00 C ATOM 225 CG2 ILE A 16 -5.651 1.012 -5.853 1.00 0.00 C ATOM 226 CD1 ILE A 16 -8.308 -0.227 -6.540 1.00 0.00 C ATOM 0 H ILE A 16 -6.378 -2.364 -3.794 1.00 0.00 H new ATOM 0 HA ILE A 16 -4.384 -1.408 -5.638 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.706 0.023 -4.280 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -6.539 -1.326 -7.003 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.423 -1.937 -5.619 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.501 1.629 -6.144 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -5.019 1.568 -5.161 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.074 0.748 -6.739 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -8.927 -0.832 -7.202 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.886 0.053 -5.659 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -7.987 0.673 -7.065 1.00 0.00 H new ATOM 238 N GLY A 17 -4.411 -0.481 -2.489 1.00 0.00 N ATOM 239 CA GLY A 17 -3.668 0.234 -1.469 1.00 0.00 C ATOM 240 C GLY A 17 -2.235 -0.246 -1.335 1.00 0.00 C ATOM 241 O GLY A 17 -1.968 -1.278 -0.715 1.00 0.00 O ATOM 0 H GLY A 17 -5.187 -1.042 -2.136 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.669 1.298 -1.705 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.175 0.120 -0.511 1.00 0.00 H new ATOM 245 N ASN A 18 -1.313 0.505 -1.918 1.00 0.00 N ATOM 246 CA ASN A 18 0.102 0.172 -1.857 1.00 0.00 C ATOM 247 C ASN A 18 0.895 1.343 -1.296 1.00 0.00 C ATOM 248 O ASN A 18 0.853 2.446 -1.846 1.00 0.00 O ATOM 249 CB ASN A 18 0.644 -0.182 -3.249 1.00 0.00 C ATOM 250 CG ASN A 18 0.047 -1.453 -3.837 1.00 0.00 C ATOM 251 OD1 ASN A 18 -0.297 -2.410 -2.991 1.00 0.00 O flip ATOM 252 ND2 ASN A 18 -0.095 -1.573 -5.056 1.00 0.00 N flip ATOM 0 H ASN A 18 -1.522 1.355 -2.442 1.00 0.00 H new ATOM 0 HA ASN A 18 0.213 -0.693 -1.204 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.447 0.648 -3.927 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.727 -0.294 -3.189 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.181 -0.814 -5.679 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.489 -2.431 -5.442 1.00 0.00 H new ATOM 259 N CYS A 19 1.608 1.104 -0.203 1.00 0.00 N ATOM 260 CA CYS A 19 2.466 2.121 0.388 1.00 0.00 C ATOM 261 C CYS A 19 3.580 2.493 -0.585 1.00 0.00 C ATOM 262 O CYS A 19 4.479 1.695 -0.856 1.00 0.00 O ATOM 263 CB CYS A 19 3.060 1.620 1.704 1.00 0.00 C ATOM 264 SG CYS A 19 1.822 1.144 2.932 1.00 0.00 S ATOM 0 H CYS A 19 1.609 0.213 0.293 1.00 0.00 H new ATOM 0 HA CYS A 19 1.866 3.007 0.595 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.702 0.763 1.499 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.694 2.400 2.125 1.00 0.00 H new ATOM 0 HG CYS A 19 2.418 0.731 4.011 1.00 0.00 H new ATOM 270 N GLY A 20 3.506 3.702 -1.114 1.00 0.00 N ATOM 271 CA GLY A 20 4.432 4.125 -2.145 1.00 0.00 C ATOM 272 C GLY A 20 3.691 4.622 -3.364 1.00 0.00 C ATOM 273 O GLY A 20 4.108 5.578 -4.015 1.00 0.00 O ATOM 0 H GLY A 20 2.816 4.404 -0.847 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.076 4.915 -1.759 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.079 3.293 -2.422 1.00 0.00 H new ATOM 277 N ARG A 21 2.577 3.968 -3.668 1.00 0.00 N ATOM 278 CA ARG A 21 1.692 4.423 -4.728 1.00 0.00 C ATOM 279 C ARG A 21 0.719 5.431 -4.146 1.00 0.00 C ATOM 280 O ARG A 21 0.240 6.337 -4.827 1.00 0.00 O ATOM 281 CB ARG A 21 0.932 3.250 -5.352 1.00 0.00 C ATOM 282 CG ARG A 21 1.816 2.264 -6.107 1.00 0.00 C ATOM 283 CD ARG A 21 2.360 2.858 -7.403 1.00 0.00 C ATOM 284 NE ARG A 21 3.330 3.930 -7.173 1.00 0.00 N ATOM 285 CZ ARG A 21 3.358 5.076 -7.859 1.00 0.00 C ATOM 286 NH1 ARG A 21 2.439 5.331 -8.785 1.00 0.00 N ATOM 287 NH2 ARG A 21 4.303 5.972 -7.609 1.00 0.00 N ATOM 0 H ARG A 21 2.266 3.120 -3.194 1.00 0.00 H new ATOM 0 HA ARG A 21 2.284 4.887 -5.517 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.401 2.715 -4.564 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.178 3.642 -6.035 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.647 1.962 -5.470 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.244 1.364 -6.333 1.00 0.00 H new ATOM 0 HD2 ARG A 21 2.830 2.069 -7.990 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.531 3.245 -7.996 1.00 0.00 H new ATOM 0 HE ARG A 21 4.029 3.793 -6.443 1.00 0.00 H new ATOM 0 HH11 ARG A 21 1.705 4.649 -8.976 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.468 6.209 -9.304 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.006 5.785 -6.894 1.00 0.00 H new ATOM 0 HH22 ARG A 21 4.327 6.848 -8.131 1.00 0.00 H new ATOM 301 N PHE A 22 0.430 5.243 -2.870 1.00 0.00 N ATOM 302 CA PHE A 22 -0.356 6.188 -2.106 1.00 0.00 C ATOM 303 C PHE A 22 0.514 6.778 -1.012 1.00 0.00 C ATOM 304 O PHE A 22 0.736 6.158 0.029 1.00 0.00 O ATOM 305 CB PHE A 22 -1.584 5.500 -1.509 1.00 0.00 C ATOM 306 CG PHE A 22 -2.554 5.012 -2.544 1.00 0.00 C ATOM 307 CD1 PHE A 22 -3.630 5.795 -2.925 1.00 0.00 C ATOM 308 CD2 PHE A 22 -2.387 3.775 -3.139 1.00 0.00 C ATOM 309 CE1 PHE A 22 -4.519 5.354 -3.883 1.00 0.00 C ATOM 310 CE2 PHE A 22 -3.271 3.329 -4.096 1.00 0.00 C ATOM 311 CZ PHE A 22 -4.340 4.118 -4.470 1.00 0.00 C ATOM 0 H PHE A 22 0.735 4.429 -2.337 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.707 6.987 -2.759 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.259 4.657 -0.900 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.094 6.196 -0.843 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.775 6.762 -2.467 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.554 3.152 -2.850 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -5.354 5.975 -4.173 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.128 2.362 -4.554 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.034 3.769 -5.220 1.00 0.00 H new ATOM 321 N ARG A 23 1.026 7.968 -1.265 1.00 0.00 N ATOM 322 CA ARG A 23 1.968 8.595 -0.360 1.00 0.00 C ATOM 323 C ARG A 23 1.265 9.601 0.542 1.00 0.00 C ATOM 324 O ARG A 23 1.161 10.786 0.228 1.00 0.00 O ATOM 325 CB ARG A 23 3.104 9.256 -1.149 1.00 0.00 C ATOM 326 CG ARG A 23 2.629 10.166 -2.273 1.00 0.00 C ATOM 327 CD ARG A 23 3.790 10.747 -3.062 1.00 0.00 C ATOM 328 NE ARG A 23 3.323 11.584 -4.166 1.00 0.00 N ATOM 329 CZ ARG A 23 4.048 11.877 -5.240 1.00 0.00 C ATOM 330 NH1 ARG A 23 5.277 11.392 -5.367 1.00 0.00 N ATOM 331 NH2 ARG A 23 3.544 12.655 -6.189 1.00 0.00 N ATOM 0 H ARG A 23 0.804 8.521 -2.093 1.00 0.00 H new ATOM 0 HA ARG A 23 2.401 7.825 0.279 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.720 9.836 -0.462 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.741 8.478 -1.570 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.979 9.605 -2.944 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.032 10.977 -1.856 1.00 0.00 H new ATOM 0 HD2 ARG A 23 4.422 11.337 -2.399 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.406 9.938 -3.453 1.00 0.00 H new ATOM 0 HE ARG A 23 2.380 11.968 -4.108 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.667 10.793 -4.639 1.00 0.00 H new ATOM 0 HH12 ARG A 23 5.832 11.618 -6.192 1.00 0.00 H new ATOM 0 HH21 ARG A 23 2.600 13.028 -6.094 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.101 12.880 -7.013 1.00 0.00 H new ATOM 345 N VAL A 24 0.795 9.112 1.673 1.00 0.00 N ATOM 346 CA VAL A 24 0.068 9.937 2.624 1.00 0.00 C ATOM 347 C VAL A 24 1.028 10.652 3.566 1.00 0.00 C ATOM 348 O VAL A 24 0.661 11.617 4.232 1.00 0.00 O ATOM 349 CB VAL A 24 -0.935 9.099 3.449 1.00 0.00 C ATOM 350 CG1 VAL A 24 -1.989 8.482 2.541 1.00 0.00 C ATOM 351 CG2 VAL A 24 -0.220 8.019 4.252 1.00 0.00 C ATOM 0 H VAL A 24 0.904 8.139 1.959 1.00 0.00 H new ATOM 0 HA VAL A 24 -0.488 10.677 2.048 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.432 9.766 4.153 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.686 7.896 3.139 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.531 9.273 2.023 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.505 7.835 1.809 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.951 7.446 4.822 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.313 7.354 3.573 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.490 8.484 4.936 1.00 0.00 H new ATOM 361 N ARG A 25 2.265 10.180 3.601 1.00 0.00 N ATOM 362 CA ARG A 25 3.273 10.735 4.490 1.00 0.00 C ATOM 363 C ARG A 25 3.965 11.938 3.850 1.00 0.00 C ATOM 364 O ARG A 25 4.596 12.742 4.535 1.00 0.00 O ATOM 365 CB ARG A 25 4.304 9.654 4.831 1.00 0.00 C ATOM 366 CG ARG A 25 5.154 9.968 6.050 1.00 0.00 C ATOM 367 CD ARG A 25 4.304 10.057 7.310 1.00 0.00 C ATOM 368 NE ARG A 25 3.511 8.843 7.525 1.00 0.00 N ATOM 369 CZ ARG A 25 2.319 8.827 8.122 1.00 0.00 C ATOM 370 NH1 ARG A 25 1.775 9.952 8.568 1.00 0.00 N ATOM 371 NH2 ARG A 25 1.669 7.679 8.276 1.00 0.00 N ATOM 0 H ARG A 25 2.596 9.409 3.020 1.00 0.00 H new ATOM 0 HA ARG A 25 2.784 11.074 5.403 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.784 8.711 4.998 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.959 9.509 3.972 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.913 9.196 6.175 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.680 10.910 5.896 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.950 10.225 8.172 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.638 10.917 7.238 1.00 0.00 H new ATOM 0 HE ARG A 25 3.895 7.956 7.198 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.269 10.837 8.455 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.863 9.932 9.024 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.082 6.810 7.938 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.757 7.667 8.733 1.00 0.00 H new ATOM 385 N CYS A 26 3.823 12.072 2.539 1.00 0.00 N ATOM 386 CA CYS A 26 4.533 13.109 1.797 1.00 0.00 C ATOM 387 C CYS A 26 3.790 14.445 1.823 1.00 0.00 C ATOM 388 O CYS A 26 4.289 15.444 1.310 1.00 0.00 O ATOM 389 CB CYS A 26 4.751 12.662 0.351 1.00 0.00 C ATOM 390 SG CYS A 26 5.628 11.089 0.199 1.00 0.00 S ATOM 0 H CYS A 26 3.224 11.478 1.966 1.00 0.00 H new ATOM 0 HA CYS A 26 5.496 13.259 2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.783 12.577 -0.143 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.312 13.433 -0.177 1.00 0.00 H new ATOM 0 HG CYS A 26 6.136 10.989 -0.994 1.00 0.00 H new ATOM 396 N CYS A 27 2.614 14.472 2.440 1.00 0.00 N ATOM 397 CA CYS A 27 1.799 15.686 2.483 1.00 0.00 C ATOM 398 C CYS A 27 2.389 16.718 3.444 1.00 0.00 C ATOM 399 O CYS A 27 1.949 17.868 3.491 1.00 0.00 O ATOM 400 CB CYS A 27 0.369 15.341 2.903 1.00 0.00 C ATOM 401 SG CYS A 27 0.257 14.507 4.504 1.00 0.00 S ATOM 0 H CYS A 27 2.202 13.670 2.917 1.00 0.00 H new ATOM 0 HA CYS A 27 1.789 16.121 1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.220 16.258 2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.080 14.704 2.140 1.00 0.00 H new ATOM 0 HG CYS A 27 0.725 13.299 4.398 1.00 0.00 H new ATOM 407 N ARG A 28 3.388 16.302 4.207 1.00 0.00 N ATOM 408 CA ARG A 28 4.007 17.174 5.195 1.00 0.00 C ATOM 409 C ARG A 28 5.285 17.812 4.654 1.00 0.00 C ATOM 410 O ARG A 28 5.844 18.716 5.273 1.00 0.00 O ATOM 411 CB ARG A 28 4.316 16.386 6.471 1.00 0.00 C ATOM 412 CG ARG A 28 5.316 15.263 6.263 1.00 0.00 C ATOM 413 CD ARG A 28 5.499 14.431 7.519 1.00 0.00 C ATOM 414 NE ARG A 28 6.433 13.329 7.308 1.00 0.00 N ATOM 415 CZ ARG A 28 6.887 12.539 8.274 1.00 0.00 C ATOM 416 NH1 ARG A 28 6.479 12.705 9.527 1.00 0.00 N ATOM 417 NH2 ARG A 28 7.747 11.573 7.982 1.00 0.00 N ATOM 0 H ARG A 28 3.788 15.365 4.161 1.00 0.00 H new ATOM 0 HA ARG A 28 3.302 17.973 5.424 1.00 0.00 H new ATOM 0 HB2 ARG A 28 4.702 17.070 7.226 1.00 0.00 H new ATOM 0 HB3 ARG A 28 3.389 15.968 6.864 1.00 0.00 H new ATOM 0 HG2 ARG A 28 4.978 14.622 5.449 1.00 0.00 H new ATOM 0 HG3 ARG A 28 6.276 15.682 5.962 1.00 0.00 H new ATOM 0 HD2 ARG A 28 5.863 15.067 8.326 1.00 0.00 H new ATOM 0 HD3 ARG A 28 4.534 14.034 7.836 1.00 0.00 H new ATOM 0 HE ARG A 28 6.758 13.155 6.357 1.00 0.00 H new ATOM 0 HH11 ARG A 28 5.812 13.443 9.753 1.00 0.00 H new ATOM 0 HH12 ARG A 28 6.832 12.094 10.264 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.057 11.440 7.019 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.099 10.963 8.720 1.00 0.00 H new ATOM 431 N ILE A 29 5.744 17.345 3.502 1.00 0.00 N ATOM 432 CA ILE A 29 6.981 17.851 2.921 1.00 0.00 C ATOM 433 C ILE A 29 6.756 18.376 1.511 1.00 0.00 C ATOM 434 O ILE A 29 6.127 17.715 0.681 1.00 0.00 O ATOM 435 CB ILE A 29 8.096 16.778 2.896 1.00 0.00 C ATOM 436 CG1 ILE A 29 7.558 15.450 2.353 1.00 0.00 C ATOM 437 CG2 ILE A 29 8.694 16.595 4.285 1.00 0.00 C ATOM 438 CD1 ILE A 29 8.620 14.386 2.182 1.00 0.00 C ATOM 0 H ILE A 29 5.282 16.620 2.953 1.00 0.00 H new ATOM 0 HA ILE A 29 7.306 18.670 3.562 1.00 0.00 H new ATOM 0 HB ILE A 29 8.887 17.120 2.228 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.788 15.077 3.029 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.078 15.629 1.391 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.476 15.837 4.247 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.120 17.539 4.625 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.914 16.278 4.978 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.164 13.475 1.794 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.378 14.738 1.483 1.00 0.00 H new ATOM 0 HD13 ILE A 29 9.084 14.177 3.146 1.00 0.00 H new ATOM 450 N ARG A 30 7.273 19.568 1.253 1.00 0.00 N ATOM 451 CA ARG A 30 7.153 20.207 -0.047 1.00 0.00 C ATOM 452 C ARG A 30 8.102 21.392 -0.115 1.00 0.00 C ATOM 453 O ARG A 30 7.837 22.402 0.569 1.00 0.00 O ATOM 454 CB ARG A 30 5.713 20.665 -0.306 1.00 0.00 C ATOM 455 CG ARG A 30 5.504 21.268 -1.686 1.00 0.00 C ATOM 456 CD ARG A 30 4.048 21.642 -1.921 1.00 0.00 C ATOM 457 NE ARG A 30 3.154 20.489 -1.795 1.00 0.00 N ATOM 458 CZ ARG A 30 1.839 20.583 -1.607 1.00 0.00 C ATOM 459 NH1 ARG A 30 1.258 21.774 -1.530 1.00 0.00 N ATOM 460 NH2 ARG A 30 1.106 19.483 -1.492 1.00 0.00 N ATOM 461 OXT ARG A 30 9.113 21.307 -0.840 1.00 0.00 O ATOM 0 H ARG A 30 7.788 20.119 1.940 1.00 0.00 H new ATOM 0 HA ARG A 30 7.416 19.483 -0.818 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.043 19.814 -0.186 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.433 21.400 0.449 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.130 22.154 -1.795 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.824 20.556 -2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.752 22.409 -1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 30 3.942 22.075 -2.916 1.00 0.00 H new ATOM 0 HE ARG A 30 3.564 19.557 -1.855 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.819 22.622 -1.615 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.250 21.842 -1.386 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.550 18.566 -1.548 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.099 19.554 -1.348 1.00 0.00 H new TER 475 ARG A 30