USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=6 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 X(o=0,f=-0.07) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 CYS SG : rot 38:sc= 0.895 USER MOD Single : A 9 CYS SG : rot 180:sc= 0.00823 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 18 ASN : amide:sc= -1.18 K(o=-1.2,f=-3.2!) USER MOD Single : A 19 CYS SG : rot -51:sc= -0.298 USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -25.620 -10.114 -1.187 1.00 0.00 N ATOM 2 CA ASN A 1 -24.973 -11.440 -1.300 1.00 0.00 C ATOM 3 C ASN A 1 -24.816 -11.841 -2.759 1.00 0.00 C ATOM 4 O ASN A 1 -25.796 -11.898 -3.504 1.00 0.00 O ATOM 5 CB ASN A 1 -25.791 -12.501 -0.557 1.00 0.00 C ATOM 6 CG ASN A 1 -25.205 -13.892 -0.708 1.00 0.00 C ATOM 7 OD1 ASN A 1 -25.554 -14.628 -1.633 1.00 0.00 O ATOM 8 ND2 ASN A 1 -24.312 -14.266 0.195 1.00 0.00 N ATOM 0 H1 ASN A 1 -25.717 -9.860 -0.183 1.00 0.00 H new ATOM 0 H2 ASN A 1 -25.037 -9.401 -1.670 1.00 0.00 H new ATOM 0 H3 ASN A 1 -26.561 -10.148 -1.628 1.00 0.00 H new ATOM 0 HA ASN A 1 -23.984 -11.372 -0.847 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -25.840 -12.243 0.501 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -26.814 -12.497 -0.934 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -23.887 -15.192 0.139 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -24.049 -13.628 0.946 1.00 0.00 H new ATOM 17 N GLY A 2 -23.585 -12.116 -3.163 1.00 0.00 N ATOM 18 CA GLY A 2 -23.332 -12.551 -4.520 1.00 0.00 C ATOM 19 C GLY A 2 -21.855 -12.570 -4.851 1.00 0.00 C ATOM 20 O GLY A 2 -21.038 -12.982 -4.025 1.00 0.00 O ATOM 0 H GLY A 2 -22.755 -12.045 -2.574 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -23.747 -13.549 -4.663 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -23.849 -11.888 -5.214 1.00 0.00 H new ATOM 24 N ALA A 3 -21.510 -12.120 -6.052 1.00 0.00 N ATOM 25 CA ALA A 3 -20.122 -12.111 -6.499 1.00 0.00 C ATOM 26 C ALA A 3 -19.328 -11.027 -5.783 1.00 0.00 C ATOM 27 O ALA A 3 -18.124 -11.169 -5.558 1.00 0.00 O ATOM 28 CB ALA A 3 -20.052 -11.913 -8.006 1.00 0.00 C ATOM 0 H ALA A 3 -22.174 -11.756 -6.735 1.00 0.00 H new ATOM 0 HA ALA A 3 -19.678 -13.076 -6.252 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -19.010 -11.909 -8.324 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -20.580 -12.726 -8.505 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -20.516 -10.963 -8.270 1.00 0.00 H new ATOM 34 N ILE A 4 -20.014 -9.949 -5.424 1.00 0.00 N ATOM 35 CA ILE A 4 -19.390 -8.841 -4.713 1.00 0.00 C ATOM 36 C ILE A 4 -18.877 -9.303 -3.354 1.00 0.00 C ATOM 37 O ILE A 4 -19.657 -9.623 -2.460 1.00 0.00 O ATOM 38 CB ILE A 4 -20.381 -7.668 -4.518 1.00 0.00 C ATOM 39 CG1 ILE A 4 -20.822 -7.109 -5.877 1.00 0.00 C ATOM 40 CG2 ILE A 4 -19.764 -6.567 -3.658 1.00 0.00 C ATOM 41 CD1 ILE A 4 -19.689 -6.521 -6.694 1.00 0.00 C ATOM 0 H ILE A 4 -21.007 -9.819 -5.615 1.00 0.00 H new ATOM 0 HA ILE A 4 -18.553 -8.492 -5.318 1.00 0.00 H new ATOM 0 HB ILE A 4 -21.260 -8.048 -3.997 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -21.296 -7.906 -6.451 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -21.578 -6.340 -5.715 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -20.481 -5.755 -3.537 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -19.505 -6.972 -2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -18.865 -6.187 -4.143 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -20.079 -6.147 -7.640 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -19.229 -5.702 -6.142 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -18.943 -7.291 -6.888 1.00 0.00 H new ATOM 53 N CYS A 5 -17.562 -9.345 -3.211 1.00 0.00 N ATOM 54 CA CYS A 5 -16.945 -9.786 -1.969 1.00 0.00 C ATOM 55 C CYS A 5 -16.580 -8.585 -1.106 1.00 0.00 C ATOM 56 O CYS A 5 -15.933 -8.716 -0.065 1.00 0.00 O ATOM 57 CB CYS A 5 -15.705 -10.626 -2.265 1.00 0.00 C ATOM 58 SG CYS A 5 -16.020 -12.040 -3.348 1.00 0.00 S ATOM 0 H CYS A 5 -16.900 -9.079 -3.940 1.00 0.00 H new ATOM 0 HA CYS A 5 -17.659 -10.402 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -14.948 -9.990 -2.725 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -15.289 -10.987 -1.324 1.00 0.00 H new ATOM 0 HG CYS A 5 -16.883 -11.704 -4.261 1.00 0.00 H new ATOM 64 N TRP A 6 -16.991 -7.410 -1.561 1.00 0.00 N ATOM 65 CA TRP A 6 -16.783 -6.181 -0.816 1.00 0.00 C ATOM 66 C TRP A 6 -17.755 -6.129 0.358 1.00 0.00 C ATOM 67 O TRP A 6 -18.970 -6.042 0.166 1.00 0.00 O ATOM 68 CB TRP A 6 -16.992 -4.969 -1.730 1.00 0.00 C ATOM 69 CG TRP A 6 -16.418 -3.692 -1.192 1.00 0.00 C ATOM 70 CD1 TRP A 6 -15.226 -3.130 -1.540 1.00 0.00 C ATOM 71 CD2 TRP A 6 -17.008 -2.816 -0.223 1.00 0.00 C ATOM 72 NE1 TRP A 6 -15.036 -1.962 -0.845 1.00 0.00 N ATOM 73 CE2 TRP A 6 -16.116 -1.747 -0.031 1.00 0.00 C ATOM 74 CE3 TRP A 6 -18.202 -2.832 0.501 1.00 0.00 C ATOM 75 CZ2 TRP A 6 -16.381 -0.704 0.854 1.00 0.00 C ATOM 76 CZ3 TRP A 6 -18.465 -1.798 1.377 1.00 0.00 C ATOM 77 CH2 TRP A 6 -17.558 -0.747 1.547 1.00 0.00 C ATOM 0 H TRP A 6 -17.474 -7.284 -2.450 1.00 0.00 H new ATOM 0 HA TRP A 6 -15.761 -6.157 -0.437 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -16.542 -5.177 -2.701 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -18.061 -4.833 -1.897 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -14.533 -3.543 -2.258 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -14.222 -1.352 -0.922 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -18.908 -3.640 0.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -15.682 0.108 0.987 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -19.386 -1.801 1.940 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -17.793 0.047 2.240 1.00 0.00 H new ATOM 88 N GLY A 7 -17.223 -6.222 1.563 1.00 0.00 N ATOM 89 CA GLY A 7 -18.052 -6.163 2.747 1.00 0.00 C ATOM 90 C GLY A 7 -17.397 -5.355 3.846 1.00 0.00 C ATOM 91 O GLY A 7 -16.948 -4.234 3.601 1.00 0.00 O ATOM 0 H GLY A 7 -16.226 -6.338 1.745 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.016 -5.721 2.495 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.248 -7.174 3.105 1.00 0.00 H new ATOM 95 N PRO A 8 -17.323 -5.894 5.074 1.00 0.00 N ATOM 96 CA PRO A 8 -16.669 -5.218 6.199 1.00 0.00 C ATOM 97 C PRO A 8 -15.181 -4.984 5.949 1.00 0.00 C ATOM 98 O PRO A 8 -14.607 -4.005 6.427 1.00 0.00 O ATOM 99 CB PRO A 8 -16.865 -6.184 7.374 1.00 0.00 C ATOM 100 CG PRO A 8 -17.986 -7.074 6.964 1.00 0.00 C ATOM 101 CD PRO A 8 -17.888 -7.194 5.473 1.00 0.00 C ATOM 0 HA PRO A 8 -17.092 -4.229 6.373 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -15.958 -6.757 7.568 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -17.105 -5.646 8.291 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -17.904 -8.051 7.441 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -18.947 -6.654 7.260 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -17.245 -8.022 5.176 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -18.863 -7.368 5.017 1.00 0.00 H new ATOM 109 N CYS A 9 -14.567 -5.879 5.189 1.00 0.00 N ATOM 110 CA CYS A 9 -13.153 -5.769 4.864 1.00 0.00 C ATOM 111 C CYS A 9 -12.949 -5.786 3.349 1.00 0.00 C ATOM 112 O CYS A 9 -12.915 -6.849 2.725 1.00 0.00 O ATOM 113 CB CYS A 9 -12.367 -6.896 5.538 1.00 0.00 C ATOM 114 SG CYS A 9 -13.155 -8.519 5.425 1.00 0.00 S ATOM 0 H CYS A 9 -15.029 -6.693 4.784 1.00 0.00 H new ATOM 0 HA CYS A 9 -12.778 -4.818 5.242 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.376 -6.953 5.087 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -12.224 -6.646 6.589 1.00 0.00 H new ATOM 0 HG CYS A 9 -12.413 -9.404 6.022 1.00 0.00 H new ATOM 120 N PRO A 10 -12.833 -4.596 2.740 1.00 0.00 N ATOM 121 CA PRO A 10 -12.681 -4.450 1.286 1.00 0.00 C ATOM 122 C PRO A 10 -11.421 -5.126 0.751 1.00 0.00 C ATOM 123 O PRO A 10 -10.302 -4.771 1.129 1.00 0.00 O ATOM 124 CB PRO A 10 -12.587 -2.933 1.084 1.00 0.00 C ATOM 125 CG PRO A 10 -13.174 -2.338 2.315 1.00 0.00 C ATOM 126 CD PRO A 10 -12.842 -3.292 3.422 1.00 0.00 C ATOM 0 HA PRO A 10 -13.506 -4.921 0.751 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.553 -2.617 0.949 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.135 -2.619 0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -12.756 -1.350 2.510 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -14.252 -2.214 2.215 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.876 -3.066 3.874 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -13.584 -3.259 4.220 1.00 0.00 H new ATOM 134 N THR A 11 -11.607 -6.095 -0.135 1.00 0.00 N ATOM 135 CA THR A 11 -10.492 -6.788 -0.759 1.00 0.00 C ATOM 136 C THR A 11 -9.879 -5.928 -1.857 1.00 0.00 C ATOM 137 O THR A 11 -8.658 -5.863 -2.007 1.00 0.00 O ATOM 138 CB THR A 11 -10.948 -8.130 -1.357 1.00 0.00 C ATOM 139 OG1 THR A 11 -11.694 -8.865 -0.379 1.00 0.00 O ATOM 140 CG2 THR A 11 -9.754 -8.953 -1.820 1.00 0.00 C ATOM 0 H THR A 11 -12.525 -6.419 -0.438 1.00 0.00 H new ATOM 0 HA THR A 11 -9.744 -6.979 0.010 1.00 0.00 H new ATOM 0 HB THR A 11 -11.579 -7.926 -2.222 1.00 0.00 H new ATOM 0 HG1 THR A 11 -11.985 -9.719 -0.763 1.00 0.00 H new ATOM 0 HG21 THR A 11 -10.103 -9.897 -2.239 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.204 -8.400 -2.581 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.099 -9.153 -0.972 1.00 0.00 H new ATOM 148 N ALA A 12 -10.742 -5.253 -2.607 1.00 0.00 N ATOM 149 CA ALA A 12 -10.310 -4.370 -3.683 1.00 0.00 C ATOM 150 C ALA A 12 -9.344 -3.307 -3.174 1.00 0.00 C ATOM 151 O ALA A 12 -8.361 -2.979 -3.839 1.00 0.00 O ATOM 152 CB ALA A 12 -11.516 -3.712 -4.332 1.00 0.00 C ATOM 0 H ALA A 12 -11.754 -5.302 -2.488 1.00 0.00 H new ATOM 0 HA ALA A 12 -9.786 -4.973 -4.424 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.183 -3.054 -5.135 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.173 -4.480 -4.741 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -12.058 -3.130 -3.587 1.00 0.00 H new ATOM 158 N PHE A 13 -9.617 -2.795 -1.979 1.00 0.00 N ATOM 159 CA PHE A 13 -8.800 -1.744 -1.384 1.00 0.00 C ATOM 160 C PHE A 13 -7.392 -2.256 -1.089 1.00 0.00 C ATOM 161 O PHE A 13 -6.418 -1.505 -1.161 1.00 0.00 O ATOM 162 CB PHE A 13 -9.457 -1.232 -0.101 1.00 0.00 C ATOM 163 CG PHE A 13 -8.876 0.055 0.400 1.00 0.00 C ATOM 164 CD1 PHE A 13 -9.364 1.269 -0.054 1.00 0.00 C ATOM 165 CD2 PHE A 13 -7.849 0.054 1.327 1.00 0.00 C ATOM 166 CE1 PHE A 13 -8.837 2.457 0.407 1.00 0.00 C ATOM 167 CE2 PHE A 13 -7.317 1.239 1.790 1.00 0.00 C ATOM 168 CZ PHE A 13 -7.812 2.442 1.330 1.00 0.00 C ATOM 0 H PHE A 13 -10.402 -3.093 -1.401 1.00 0.00 H new ATOM 0 HA PHE A 13 -8.723 -0.922 -2.095 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -10.523 -1.094 -0.279 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.359 -1.991 0.675 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -10.166 1.285 -0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.460 -0.885 1.692 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.226 3.398 0.046 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.514 1.225 2.512 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.397 3.371 1.692 1.00 0.00 H new ATOM 178 N ARG A 14 -7.291 -3.546 -0.785 1.00 0.00 N ATOM 179 CA ARG A 14 -6.006 -4.168 -0.485 1.00 0.00 C ATOM 180 C ARG A 14 -5.143 -4.227 -1.740 1.00 0.00 C ATOM 181 O ARG A 14 -3.915 -4.210 -1.670 1.00 0.00 O ATOM 182 CB ARG A 14 -6.209 -5.582 0.068 1.00 0.00 C ATOM 183 CG ARG A 14 -7.000 -5.637 1.366 1.00 0.00 C ATOM 184 CD ARG A 14 -6.263 -4.955 2.511 1.00 0.00 C ATOM 185 NE ARG A 14 -4.975 -5.590 2.789 1.00 0.00 N ATOM 186 CZ ARG A 14 -4.128 -5.178 3.731 1.00 0.00 C ATOM 187 NH1 ARG A 14 -4.443 -4.152 4.514 1.00 0.00 N ATOM 188 NH2 ARG A 14 -2.972 -5.802 3.903 1.00 0.00 N ATOM 0 H ARG A 14 -8.086 -4.183 -0.740 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.501 -3.564 0.269 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.722 -6.183 -0.683 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.233 -6.040 0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.968 -5.158 1.221 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.195 -6.677 1.628 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.104 -3.905 2.265 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.882 -4.982 3.408 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.709 -6.398 2.227 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.337 -3.676 4.395 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.791 -3.841 5.234 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.730 -6.599 3.314 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.324 -5.486 4.625 1.00 0.00 H new ATOM 202 N GLN A 15 -5.803 -4.287 -2.887 1.00 0.00 N ATOM 203 CA GLN A 15 -5.114 -4.341 -4.167 1.00 0.00 C ATOM 204 C GLN A 15 -4.814 -2.933 -4.665 1.00 0.00 C ATOM 205 O GLN A 15 -3.860 -2.714 -5.411 1.00 0.00 O ATOM 206 CB GLN A 15 -5.965 -5.095 -5.187 1.00 0.00 C ATOM 207 CG GLN A 15 -6.239 -6.538 -4.798 1.00 0.00 C ATOM 208 CD GLN A 15 -7.271 -7.196 -5.688 1.00 0.00 C ATOM 209 OE1 GLN A 15 -8.468 -7.144 -5.409 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.820 -7.819 -6.762 1.00 0.00 N ATOM 0 H GLN A 15 -6.821 -4.300 -2.957 1.00 0.00 H new ATOM 0 HA GLN A 15 -4.170 -4.871 -4.037 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.914 -4.574 -5.313 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.461 -5.077 -6.153 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.310 -7.106 -4.845 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.582 -6.573 -3.764 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -5.819 -7.839 -6.957 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.473 -8.280 -7.396 1.00 0.00 H new ATOM 219 N ILE A 16 -5.633 -1.981 -4.235 1.00 0.00 N ATOM 220 CA ILE A 16 -5.445 -0.587 -4.602 1.00 0.00 C ATOM 221 C ILE A 16 -4.244 0.005 -3.873 1.00 0.00 C ATOM 222 O ILE A 16 -3.322 0.516 -4.507 1.00 0.00 O ATOM 223 CB ILE A 16 -6.703 0.261 -4.287 1.00 0.00 C ATOM 224 CG1 ILE A 16 -7.887 -0.190 -5.154 1.00 0.00 C ATOM 225 CG2 ILE A 16 -6.417 1.744 -4.500 1.00 0.00 C ATOM 226 CD1 ILE A 16 -9.157 0.598 -4.905 1.00 0.00 C ATOM 0 H ILE A 16 -6.436 -2.152 -3.630 1.00 0.00 H new ATOM 0 HA ILE A 16 -5.268 -0.560 -5.677 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.966 0.110 -3.240 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.613 -0.098 -6.205 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -8.082 -1.246 -4.967 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.312 2.323 -4.274 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -5.607 2.056 -3.842 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.128 1.913 -5.537 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.950 0.224 -5.552 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -9.456 0.486 -3.863 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.980 1.652 -5.120 1.00 0.00 H new ATOM 238 N GLY A 17 -4.247 -0.089 -2.546 1.00 0.00 N ATOM 239 CA GLY A 17 -3.200 0.538 -1.763 1.00 0.00 C ATOM 240 C GLY A 17 -3.241 2.046 -1.902 1.00 0.00 C ATOM 241 O GLY A 17 -2.545 2.615 -2.745 1.00 0.00 O ATOM 0 H GLY A 17 -4.953 -0.586 -2.002 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.313 0.264 -0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.228 0.167 -2.087 1.00 0.00 H new ATOM 245 N ASN A 18 -4.046 2.678 -1.052 1.00 0.00 N ATOM 246 CA ASN A 18 -4.377 4.100 -1.171 1.00 0.00 C ATOM 247 C ASN A 18 -3.151 4.981 -1.412 1.00 0.00 C ATOM 248 O ASN A 18 -2.234 5.043 -0.588 1.00 0.00 O ATOM 249 CB ASN A 18 -5.144 4.570 0.076 1.00 0.00 C ATOM 250 CG ASN A 18 -4.382 4.361 1.376 1.00 0.00 C ATOM 251 OD1 ASN A 18 -4.404 3.273 1.954 1.00 0.00 O ATOM 252 ND2 ASN A 18 -3.728 5.405 1.860 1.00 0.00 N ATOM 0 H ASN A 18 -4.490 2.219 -0.257 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.011 4.206 -2.051 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.380 5.629 -0.031 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.093 4.036 0.131 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.219 5.325 2.740 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.733 6.290 1.353 1.00 0.00 H new ATOM 259 N CYS A 19 -3.143 5.633 -2.576 1.00 0.00 N ATOM 260 CA CYS A 19 -2.105 6.595 -2.947 1.00 0.00 C ATOM 261 C CYS A 19 -0.721 5.945 -2.955 1.00 0.00 C ATOM 262 O CYS A 19 0.275 6.566 -2.578 1.00 0.00 O ATOM 263 CB CYS A 19 -2.140 7.792 -1.990 1.00 0.00 C ATOM 264 SG CYS A 19 -1.058 9.165 -2.455 1.00 0.00 S ATOM 0 H CYS A 19 -3.860 5.508 -3.291 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.306 6.945 -3.960 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.164 8.160 -1.928 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.863 7.451 -0.993 1.00 0.00 H new ATOM 0 HG CYS A 19 0.143 8.717 -2.673 1.00 0.00 H new ATOM 270 N GLY A 20 -0.663 4.695 -3.389 1.00 0.00 N ATOM 271 CA GLY A 20 0.598 3.984 -3.418 1.00 0.00 C ATOM 272 C GLY A 20 1.076 3.653 -2.025 1.00 0.00 C ATOM 273 O GLY A 20 2.192 4.002 -1.637 1.00 0.00 O ATOM 0 H GLY A 20 -1.466 4.161 -3.721 1.00 0.00 H new ATOM 0 HA2 GLY A 20 0.486 3.065 -3.994 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.347 4.590 -3.927 1.00 0.00 H new ATOM 277 N ARG A 21 0.216 2.986 -1.269 1.00 0.00 N ATOM 278 CA ARG A 21 0.511 2.641 0.116 1.00 0.00 C ATOM 279 C ARG A 21 1.662 1.640 0.198 1.00 0.00 C ATOM 280 O ARG A 21 2.436 1.637 1.158 1.00 0.00 O ATOM 281 CB ARG A 21 -0.740 2.074 0.787 1.00 0.00 C ATOM 282 CG ARG A 21 -0.573 1.811 2.271 1.00 0.00 C ATOM 283 CD ARG A 21 -1.885 1.383 2.910 1.00 0.00 C ATOM 284 NE ARG A 21 -2.335 0.076 2.431 1.00 0.00 N ATOM 285 CZ ARG A 21 -3.565 -0.400 2.617 1.00 0.00 C ATOM 286 NH1 ARG A 21 -4.487 0.350 3.203 1.00 0.00 N ATOM 287 NH2 ARG A 21 -3.875 -1.624 2.210 1.00 0.00 N ATOM 0 H ARG A 21 -0.698 2.671 -1.593 1.00 0.00 H new ATOM 0 HA ARG A 21 0.817 3.546 0.641 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.566 2.770 0.642 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -1.017 1.143 0.291 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.177 1.035 2.422 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -0.204 2.711 2.762 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.765 1.349 3.993 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.651 2.129 2.697 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.667 -0.505 1.925 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.255 1.294 3.513 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.428 -0.017 3.344 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.171 -2.203 1.753 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.818 -1.986 2.354 1.00 0.00 H new ATOM 301 N PHE A 22 1.767 0.796 -0.815 1.00 0.00 N ATOM 302 CA PHE A 22 2.843 -0.176 -0.898 1.00 0.00 C ATOM 303 C PHE A 22 4.037 0.437 -1.619 1.00 0.00 C ATOM 304 O PHE A 22 3.874 1.236 -2.544 1.00 0.00 O ATOM 305 CB PHE A 22 2.362 -1.447 -1.609 1.00 0.00 C ATOM 306 CG PHE A 22 1.602 -1.192 -2.880 1.00 0.00 C ATOM 307 CD1 PHE A 22 0.231 -0.991 -2.854 1.00 0.00 C ATOM 308 CD2 PHE A 22 2.257 -1.153 -4.099 1.00 0.00 C ATOM 309 CE1 PHE A 22 -0.470 -0.753 -4.018 1.00 0.00 C ATOM 310 CE2 PHE A 22 1.560 -0.916 -5.267 1.00 0.00 C ATOM 311 CZ PHE A 22 0.195 -0.715 -5.227 1.00 0.00 C ATOM 0 H PHE A 22 1.114 0.765 -1.598 1.00 0.00 H new ATOM 0 HA PHE A 22 3.153 -0.454 0.109 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.226 -2.072 -1.835 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.728 -2.013 -0.927 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.295 -1.021 -1.911 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.325 -1.310 -4.137 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.538 -0.597 -3.983 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.083 -0.888 -6.212 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.352 -0.528 -6.140 1.00 0.00 H new ATOM 321 N ARG A 23 5.234 0.075 -1.191 1.00 0.00 N ATOM 322 CA ARG A 23 6.440 0.663 -1.752 1.00 0.00 C ATOM 323 C ARG A 23 7.009 -0.212 -2.855 1.00 0.00 C ATOM 324 O ARG A 23 7.647 -1.233 -2.595 1.00 0.00 O ATOM 325 CB ARG A 23 7.496 0.896 -0.670 1.00 0.00 C ATOM 326 CG ARG A 23 7.085 1.922 0.374 1.00 0.00 C ATOM 327 CD ARG A 23 8.206 2.182 1.369 1.00 0.00 C ATOM 328 NE ARG A 23 9.416 2.682 0.716 1.00 0.00 N ATOM 329 CZ ARG A 23 10.652 2.344 1.082 1.00 0.00 C ATOM 330 NH1 ARG A 23 10.844 1.505 2.091 1.00 0.00 N ATOM 331 NH2 ARG A 23 11.696 2.845 0.435 1.00 0.00 N ATOM 0 H ARG A 23 5.398 -0.619 -0.461 1.00 0.00 H new ATOM 0 HA ARG A 23 6.165 1.628 -2.179 1.00 0.00 H new ATOM 0 HB2 ARG A 23 7.709 -0.050 -0.173 1.00 0.00 H new ATOM 0 HB3 ARG A 23 8.422 1.223 -1.143 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.810 2.855 -0.119 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.200 1.569 0.904 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.870 2.905 2.112 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.437 1.260 1.903 1.00 0.00 H new ATOM 0 HE ARG A 23 9.307 3.328 -0.066 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.044 1.116 2.590 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.792 1.249 2.368 1.00 0.00 H new ATOM 0 HH21 ARG A 23 11.553 3.489 -0.343 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.642 2.586 0.715 1.00 0.00 H new ATOM 345 N VAL A 24 6.779 0.202 -4.087 1.00 0.00 N ATOM 346 CA VAL A 24 7.258 -0.531 -5.244 1.00 0.00 C ATOM 347 C VAL A 24 8.741 -0.259 -5.465 1.00 0.00 C ATOM 348 O VAL A 24 9.510 -1.172 -5.777 1.00 0.00 O ATOM 349 CB VAL A 24 6.475 -0.156 -6.519 1.00 0.00 C ATOM 350 CG1 VAL A 24 6.934 -0.993 -7.700 1.00 0.00 C ATOM 351 CG2 VAL A 24 4.980 -0.321 -6.297 1.00 0.00 C ATOM 0 H VAL A 24 6.259 1.050 -4.313 1.00 0.00 H new ATOM 0 HA VAL A 24 7.103 -1.591 -5.045 1.00 0.00 H new ATOM 0 HB VAL A 24 6.676 0.891 -6.745 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.368 -0.711 -8.588 1.00 0.00 H new ATOM 0 HG12 VAL A 24 7.996 -0.821 -7.877 1.00 0.00 H new ATOM 0 HG13 VAL A 24 6.768 -2.048 -7.484 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.445 -0.052 -7.208 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.762 -1.358 -6.042 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.659 0.328 -5.482 1.00 0.00 H new ATOM 361 N ARG A 25 9.141 0.996 -5.275 1.00 0.00 N ATOM 362 CA ARG A 25 10.529 1.394 -5.474 1.00 0.00 C ATOM 363 C ARG A 25 11.445 0.705 -4.469 1.00 0.00 C ATOM 364 O ARG A 25 12.611 0.455 -4.757 1.00 0.00 O ATOM 365 CB ARG A 25 10.686 2.916 -5.375 1.00 0.00 C ATOM 366 CG ARG A 25 12.129 3.380 -5.512 1.00 0.00 C ATOM 367 CD ARG A 25 12.244 4.892 -5.641 1.00 0.00 C ATOM 368 NE ARG A 25 11.698 5.381 -6.909 1.00 0.00 N ATOM 369 CZ ARG A 25 12.400 6.083 -7.801 1.00 0.00 C ATOM 370 NH1 ARG A 25 13.674 6.382 -7.573 1.00 0.00 N ATOM 371 NH2 ARG A 25 11.824 6.484 -8.925 1.00 0.00 N ATOM 0 H ARG A 25 8.523 1.753 -4.984 1.00 0.00 H new ATOM 0 HA ARG A 25 10.819 1.082 -6.477 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.084 3.388 -6.151 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.292 3.254 -4.417 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.698 3.048 -4.644 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.578 2.909 -6.386 1.00 0.00 H new ATOM 0 HD2 ARG A 25 11.717 5.367 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 25 13.291 5.183 -5.562 1.00 0.00 H new ATOM 0 HE ARG A 25 10.723 5.173 -7.123 1.00 0.00 H new ATOM 0 HH11 ARG A 25 14.124 6.075 -6.711 1.00 0.00 H new ATOM 0 HH12 ARG A 25 14.203 6.919 -8.260 1.00 0.00 H new ATOM 0 HH21 ARG A 25 10.847 6.256 -9.107 1.00 0.00 H new ATOM 0 HH22 ARG A 25 12.358 7.021 -9.608 1.00 0.00 H new ATOM 385 N CYS A 26 10.909 0.374 -3.303 1.00 0.00 N ATOM 386 CA CYS A 26 11.690 -0.302 -2.273 1.00 0.00 C ATOM 387 C CYS A 26 12.166 -1.665 -2.765 1.00 0.00 C ATOM 388 O CYS A 26 13.273 -2.097 -2.457 1.00 0.00 O ATOM 389 CB CYS A 26 10.866 -0.469 -0.994 1.00 0.00 C ATOM 390 SG CYS A 26 11.767 -1.232 0.376 1.00 0.00 S ATOM 0 H CYS A 26 9.940 0.561 -3.046 1.00 0.00 H new ATOM 0 HA CYS A 26 12.561 0.315 -2.052 1.00 0.00 H new ATOM 0 HB2 CYS A 26 10.506 0.510 -0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.988 -1.074 -1.218 1.00 0.00 H new ATOM 0 HG CYS A 26 10.985 -1.327 1.410 1.00 0.00 H new ATOM 396 N CYS A 27 11.328 -2.334 -3.543 1.00 0.00 N ATOM 397 CA CYS A 27 11.661 -3.655 -4.060 1.00 0.00 C ATOM 398 C CYS A 27 12.210 -3.559 -5.479 1.00 0.00 C ATOM 399 O CYS A 27 12.594 -4.563 -6.078 1.00 0.00 O ATOM 400 CB CYS A 27 10.422 -4.552 -4.027 1.00 0.00 C ATOM 401 SG CYS A 27 9.648 -4.668 -2.396 1.00 0.00 S ATOM 0 H CYS A 27 10.414 -1.985 -3.830 1.00 0.00 H new ATOM 0 HA CYS A 27 12.434 -4.092 -3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 27 9.690 -4.172 -4.740 1.00 0.00 H new ATOM 0 HB3 CYS A 27 10.700 -5.552 -4.359 1.00 0.00 H new ATOM 0 HG CYS A 27 8.608 -5.445 -2.464 1.00 0.00 H new ATOM 407 N ARG A 28 12.245 -2.346 -6.012 1.00 0.00 N ATOM 408 CA ARG A 28 12.754 -2.124 -7.356 1.00 0.00 C ATOM 409 C ARG A 28 14.182 -1.600 -7.302 1.00 0.00 C ATOM 410 O ARG A 28 15.060 -2.073 -8.022 1.00 0.00 O ATOM 411 CB ARG A 28 11.862 -1.133 -8.114 1.00 0.00 C ATOM 412 CG ARG A 28 12.273 -0.931 -9.565 1.00 0.00 C ATOM 413 CD ARG A 28 11.390 0.087 -10.271 1.00 0.00 C ATOM 414 NE ARG A 28 11.774 0.260 -11.672 1.00 0.00 N ATOM 415 CZ ARG A 28 11.094 0.995 -12.552 1.00 0.00 C ATOM 416 NH1 ARG A 28 9.983 1.623 -12.187 1.00 0.00 N ATOM 417 NH2 ARG A 28 11.527 1.097 -13.800 1.00 0.00 N ATOM 0 H ARG A 28 11.927 -1.502 -5.535 1.00 0.00 H new ATOM 0 HA ARG A 28 12.747 -3.077 -7.885 1.00 0.00 H new ATOM 0 HB2 ARG A 28 10.832 -1.487 -8.083 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.884 -0.171 -7.601 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.311 -0.600 -9.605 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.221 -1.883 -10.092 1.00 0.00 H new ATOM 0 HD2 ARG A 28 10.350 -0.234 -10.216 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.456 1.045 -9.755 1.00 0.00 H new ATOM 0 HE ARG A 28 12.617 -0.213 -11.997 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.645 1.545 -11.228 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.468 2.184 -12.866 1.00 0.00 H new ATOM 0 HH21 ARG A 28 12.379 0.614 -14.085 1.00 0.00 H new ATOM 0 HH22 ARG A 28 11.009 1.659 -14.475 1.00 0.00 H new ATOM 431 N ILE A 29 14.405 -0.627 -6.437 1.00 0.00 N ATOM 432 CA ILE A 29 15.699 0.019 -6.321 1.00 0.00 C ATOM 433 C ILE A 29 16.335 -0.308 -4.977 1.00 0.00 C ATOM 434 O ILE A 29 15.754 -0.030 -3.930 1.00 0.00 O ATOM 435 CB ILE A 29 15.571 1.555 -6.473 1.00 0.00 C ATOM 436 CG1 ILE A 29 15.019 1.913 -7.860 1.00 0.00 C ATOM 437 CG2 ILE A 29 16.912 2.243 -6.235 1.00 0.00 C ATOM 438 CD1 ILE A 29 15.886 1.432 -9.006 1.00 0.00 C ATOM 0 H ILE A 29 13.698 -0.264 -5.798 1.00 0.00 H new ATOM 0 HA ILE A 29 16.333 -0.359 -7.123 1.00 0.00 H new ATOM 0 HB ILE A 29 14.871 1.913 -5.718 1.00 0.00 H new ATOM 0 HG12 ILE A 29 14.022 1.484 -7.966 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.909 2.995 -7.929 1.00 0.00 H new ATOM 0 HG21 ILE A 29 16.793 3.321 -6.348 1.00 0.00 H new ATOM 0 HG22 ILE A 29 17.261 2.020 -5.227 1.00 0.00 H new ATOM 0 HG23 ILE A 29 17.641 1.880 -6.960 1.00 0.00 H new ATOM 0 HD11 ILE A 29 15.431 1.722 -9.953 1.00 0.00 H new ATOM 0 HD12 ILE A 29 16.876 1.881 -8.926 1.00 0.00 H new ATOM 0 HD13 ILE A 29 15.975 0.346 -8.964 1.00 0.00 H new ATOM 450 N ARG A 30 17.523 -0.909 -5.030 1.00 0.00 N ATOM 451 CA ARG A 30 18.293 -1.260 -3.836 1.00 0.00 C ATOM 452 C ARG A 30 17.503 -2.187 -2.921 1.00 0.00 C ATOM 453 O ARG A 30 17.457 -3.403 -3.212 1.00 0.00 O ATOM 454 CB ARG A 30 18.729 -0.001 -3.076 1.00 0.00 C ATOM 455 CG ARG A 30 19.651 0.910 -3.871 1.00 0.00 C ATOM 456 CD ARG A 30 20.911 0.183 -4.315 1.00 0.00 C ATOM 457 NE ARG A 30 21.821 1.053 -5.063 1.00 0.00 N ATOM 458 CZ ARG A 30 22.747 0.606 -5.911 1.00 0.00 C ATOM 459 NH1 ARG A 30 22.869 -0.695 -6.144 1.00 0.00 N ATOM 460 NH2 ARG A 30 23.546 1.463 -6.534 1.00 0.00 N ATOM 461 OXT ARG A 30 16.956 -1.711 -1.905 1.00 0.00 O ATOM 0 H ARG A 30 17.980 -1.167 -5.904 1.00 0.00 H new ATOM 0 HA ARG A 30 19.186 -1.791 -4.165 1.00 0.00 H new ATOM 0 HB2 ARG A 30 17.842 0.561 -2.785 1.00 0.00 H new ATOM 0 HB3 ARG A 30 19.233 -0.300 -2.157 1.00 0.00 H new ATOM 0 HG2 ARG A 30 19.122 1.290 -4.745 1.00 0.00 H new ATOM 0 HG3 ARG A 30 19.923 1.773 -3.263 1.00 0.00 H new ATOM 0 HD2 ARG A 30 21.427 -0.212 -3.440 1.00 0.00 H new ATOM 0 HD3 ARG A 30 20.636 -0.670 -4.935 1.00 0.00 H new ATOM 0 HE ARG A 30 21.741 2.061 -4.927 1.00 0.00 H new ATOM 0 HH11 ARG A 30 22.253 -1.357 -5.673 1.00 0.00 H new ATOM 0 HH12 ARG A 30 23.579 -1.032 -6.794 1.00 0.00 H new ATOM 0 HH21 ARG A 30 23.452 2.464 -6.364 1.00 0.00 H new ATOM 0 HH22 ARG A 30 24.255 1.120 -7.183 1.00 0.00 H new TER 475 ARG A 30