USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 221 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.31! C(o=-2.3!,f=-6.1!) USER MOD Single : A 12 LYS NZ :NH3+ -116:sc= 1.25 (180deg=-0.348) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -2.91 K(o=-2.9,f=-4.6!) USER MOD Single : A 27 MET CE :methyl -145:sc= -0.455 (180deg=-2.01!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -9.024 -0.034 -5.305 1.00 0.00 N ATOM 11 CA CYS A 2 -7.843 0.214 -4.418 1.00 0.00 C ATOM 12 C CYS A 2 -6.854 1.142 -5.136 1.00 0.00 C ATOM 13 O CYS A 2 -7.078 1.528 -6.271 1.00 0.00 O ATOM 14 CB CYS A 2 -7.215 -1.167 -4.170 1.00 0.00 C ATOM 15 SG CYS A 2 -7.105 -2.090 -5.727 1.00 0.00 S ATOM 0 HA CYS A 2 -8.119 0.694 -3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.222 -1.051 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.814 -1.724 -3.450 1.00 0.00 H new ATOM 20 N LYS A 3 -5.769 1.506 -4.500 1.00 0.00 N ATOM 21 CA LYS A 3 -4.778 2.411 -5.173 1.00 0.00 C ATOM 22 C LYS A 3 -3.471 1.658 -5.460 1.00 0.00 C ATOM 23 O LYS A 3 -3.326 0.504 -5.121 1.00 0.00 O ATOM 24 CB LYS A 3 -4.533 3.571 -4.201 1.00 0.00 C ATOM 25 CG LYS A 3 -5.873 4.128 -3.705 1.00 0.00 C ATOM 26 CD LYS A 3 -5.762 5.640 -3.504 1.00 0.00 C ATOM 27 CE LYS A 3 -7.101 6.306 -3.845 1.00 0.00 C ATOM 28 NZ LYS A 3 -7.965 6.078 -2.654 1.00 0.00 N ATOM 0 H LYS A 3 -5.525 1.220 -3.552 1.00 0.00 H new ATOM 0 HA LYS A 3 -5.153 2.771 -6.131 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -3.936 3.229 -3.356 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -3.963 4.357 -4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -6.660 3.904 -4.426 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -6.153 3.647 -2.768 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -5.487 5.860 -2.472 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.972 6.044 -4.137 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -6.973 7.371 -4.040 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.542 5.868 -4.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -8.899 6.507 -2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.076 5.056 -2.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.525 6.512 -1.818 1.00 0.00 H new ATOM 42 N LEU A 4 -2.528 2.304 -6.094 1.00 0.00 N ATOM 43 CA LEU A 4 -1.233 1.631 -6.425 1.00 0.00 C ATOM 44 C LEU A 4 -0.207 1.837 -5.289 1.00 0.00 C ATOM 45 O LEU A 4 -0.506 1.595 -4.133 1.00 0.00 O ATOM 46 CB LEU A 4 -0.773 2.284 -7.746 1.00 0.00 C ATOM 47 CG LEU A 4 -1.595 1.749 -8.929 1.00 0.00 C ATOM 48 CD1 LEU A 4 -1.666 0.224 -8.865 1.00 0.00 C ATOM 49 CD2 LEU A 4 -3.013 2.319 -8.881 1.00 0.00 C ATOM 0 H LEU A 4 -2.598 3.275 -6.399 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.337 0.551 -6.533 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.882 3.366 -7.680 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.285 2.080 -7.910 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.112 2.054 -9.857 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.250 -0.149 -9.706 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.658 -0.189 -8.911 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.140 -0.079 -7.932 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.588 1.935 -9.723 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.493 2.023 -7.948 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -2.970 3.407 -8.937 1.00 0.00 H new ATOM 61 N THR A 5 0.997 2.262 -5.600 1.00 0.00 N ATOM 62 CA THR A 5 2.032 2.452 -4.541 1.00 0.00 C ATOM 63 C THR A 5 1.999 3.888 -3.986 1.00 0.00 C ATOM 64 O THR A 5 1.559 4.116 -2.876 1.00 0.00 O ATOM 65 CB THR A 5 3.360 2.131 -5.251 1.00 0.00 C ATOM 66 OG1 THR A 5 3.371 0.750 -5.598 1.00 0.00 O ATOM 67 CG2 THR A 5 4.552 2.434 -4.337 1.00 0.00 C ATOM 0 H THR A 5 1.304 2.485 -6.547 1.00 0.00 H new ATOM 0 HA THR A 5 1.874 1.812 -3.673 1.00 0.00 H new ATOM 0 HB THR A 5 3.444 2.750 -6.144 1.00 0.00 H new ATOM 0 HG1 THR A 5 4.212 0.534 -6.053 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.480 2.200 -4.859 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.544 3.490 -4.067 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.481 1.828 -3.434 1.00 0.00 H new ATOM 75 N PHE A 6 2.460 4.856 -4.736 1.00 0.00 N ATOM 76 CA PHE A 6 2.467 6.268 -4.231 1.00 0.00 C ATOM 77 C PHE A 6 1.063 6.891 -4.240 1.00 0.00 C ATOM 78 O PHE A 6 0.900 8.066 -4.514 1.00 0.00 O ATOM 79 CB PHE A 6 3.402 7.031 -5.174 1.00 0.00 C ATOM 80 CG PHE A 6 4.617 7.495 -4.404 1.00 0.00 C ATOM 81 CD1 PHE A 6 5.511 6.557 -3.868 1.00 0.00 C ATOM 82 CD2 PHE A 6 4.851 8.863 -4.216 1.00 0.00 C ATOM 83 CE1 PHE A 6 6.633 6.986 -3.151 1.00 0.00 C ATOM 84 CE2 PHE A 6 5.973 9.291 -3.501 1.00 0.00 C ATOM 85 CZ PHE A 6 6.866 8.354 -2.967 1.00 0.00 C ATOM 0 H PHE A 6 2.833 4.732 -5.677 1.00 0.00 H new ATOM 0 HA PHE A 6 2.800 6.309 -3.194 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.705 6.390 -6.002 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.883 7.886 -5.606 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.333 5.501 -4.009 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.163 9.589 -4.624 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.320 6.261 -2.739 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.152 10.347 -3.360 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.733 8.686 -2.414 1.00 0.00 H new ATOM 95 N TRP A 7 0.049 6.136 -3.904 1.00 0.00 N ATOM 96 CA TRP A 7 -1.320 6.710 -3.857 1.00 0.00 C ATOM 97 C TRP A 7 -1.665 6.985 -2.396 1.00 0.00 C ATOM 98 O TRP A 7 -1.597 6.094 -1.570 1.00 0.00 O ATOM 99 CB TRP A 7 -2.230 5.630 -4.441 1.00 0.00 C ATOM 100 CG TRP A 7 -2.054 5.575 -5.927 1.00 0.00 C ATOM 101 CD1 TRP A 7 -0.865 5.467 -6.566 1.00 0.00 C ATOM 102 CD2 TRP A 7 -3.071 5.607 -6.964 1.00 0.00 C ATOM 103 NE1 TRP A 7 -1.089 5.458 -7.926 1.00 0.00 N ATOM 104 CE2 TRP A 7 -2.432 5.537 -8.224 1.00 0.00 C ATOM 105 CE3 TRP A 7 -4.475 5.695 -6.937 1.00 0.00 C ATOM 106 CZ2 TRP A 7 -3.161 5.554 -9.414 1.00 0.00 C ATOM 107 CZ3 TRP A 7 -5.211 5.711 -8.134 1.00 0.00 C ATOM 108 CH2 TRP A 7 -4.554 5.640 -9.369 1.00 0.00 C ATOM 0 H TRP A 7 0.114 5.148 -3.661 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.422 7.642 -4.412 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.992 4.662 -4.000 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.270 5.845 -4.195 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.101 5.399 -6.088 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.350 5.400 -8.627 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.991 5.751 -5.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.651 5.501 -10.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.288 5.778 -8.102 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.124 5.652 -10.286 1.00 0.00 H new ATOM 119 N LYS A 8 -1.995 8.209 -2.063 1.00 0.00 N ATOM 120 CA LYS A 8 -2.310 8.549 -0.636 1.00 0.00 C ATOM 121 C LYS A 8 -3.264 7.506 -0.037 1.00 0.00 C ATOM 122 O LYS A 8 -4.461 7.525 -0.269 1.00 0.00 O ATOM 123 CB LYS A 8 -2.968 9.938 -0.678 1.00 0.00 C ATOM 124 CG LYS A 8 -2.134 10.939 0.132 1.00 0.00 C ATOM 125 CD LYS A 8 -1.094 11.604 -0.779 1.00 0.00 C ATOM 126 CE LYS A 8 -0.457 12.797 -0.052 1.00 0.00 C ATOM 127 NZ LYS A 8 -1.202 13.999 -0.535 1.00 0.00 N ATOM 0 H LYS A 8 -2.060 8.989 -2.717 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.417 8.552 -0.010 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.056 10.277 -1.710 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.979 9.883 -0.274 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.783 11.696 0.572 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.636 10.429 0.956 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.326 10.883 -1.057 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.566 11.939 -1.703 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.543 12.690 1.029 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.606 12.875 -0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.819 14.851 -0.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.097 14.081 -1.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.210 13.902 -0.297 1.00 0.00 H new ATOM 141 N CYS A 9 -2.728 6.588 0.717 1.00 0.00 N ATOM 142 CA CYS A 9 -3.577 5.520 1.327 1.00 0.00 C ATOM 143 C CYS A 9 -3.616 5.670 2.855 1.00 0.00 C ATOM 144 O CYS A 9 -2.816 6.382 3.440 1.00 0.00 O ATOM 145 CB CYS A 9 -2.903 4.206 0.897 1.00 0.00 C ATOM 146 SG CYS A 9 -2.749 3.071 2.303 1.00 0.00 S ATOM 0 H CYS A 9 -1.734 6.529 0.940 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.616 5.565 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.486 3.735 0.106 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.916 4.416 0.484 1.00 0.00 H new ATOM 151 N LYS A 10 -4.538 5.002 3.500 1.00 0.00 N ATOM 152 CA LYS A 10 -4.636 5.088 4.989 1.00 0.00 C ATOM 153 C LYS A 10 -4.258 3.742 5.618 1.00 0.00 C ATOM 154 O LYS A 10 -3.493 3.683 6.560 1.00 0.00 O ATOM 155 CB LYS A 10 -6.104 5.423 5.285 1.00 0.00 C ATOM 156 CG LYS A 10 -6.230 6.909 5.632 1.00 0.00 C ATOM 157 CD LYS A 10 -6.228 7.089 7.157 1.00 0.00 C ATOM 158 CE LYS A 10 -5.310 8.258 7.536 1.00 0.00 C ATOM 159 NZ LYS A 10 -5.102 8.140 9.009 1.00 0.00 N ATOM 0 H LYS A 10 -5.230 4.398 3.057 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.961 5.839 5.400 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -6.723 5.187 4.420 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.467 4.814 6.112 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.404 7.466 5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -7.150 7.314 5.210 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.241 7.279 7.512 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -5.887 6.174 7.641 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.362 8.203 7.000 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.766 9.214 7.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.483 8.909 9.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.019 8.204 9.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.659 7.224 9.225 1.00 0.00 H new ATOM 173 N ASN A 11 -4.784 2.660 5.104 1.00 0.00 N ATOM 174 CA ASN A 11 -4.448 1.319 5.676 1.00 0.00 C ATOM 175 C ASN A 11 -3.648 0.490 4.656 1.00 0.00 C ATOM 176 O ASN A 11 -3.864 0.573 3.465 1.00 0.00 O ATOM 177 CB ASN A 11 -5.793 0.657 6.006 1.00 0.00 C ATOM 178 CG ASN A 11 -6.609 0.453 4.731 1.00 0.00 C ATOM 179 OD1 ASN A 11 -7.093 1.404 4.149 1.00 0.00 O ATOM 180 ND2 ASN A 11 -6.793 -0.749 4.273 1.00 0.00 N ATOM 0 H ASN A 11 -5.430 2.646 4.315 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.825 1.398 6.567 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.624 -0.302 6.495 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.350 1.279 6.707 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.343 -0.893 3.426 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.387 -1.548 4.760 1.00 0.00 H new ATOM 187 N LYS A 12 -2.718 -0.300 5.122 1.00 0.00 N ATOM 188 CA LYS A 12 -1.873 -1.129 4.196 1.00 0.00 C ATOM 189 C LYS A 12 -2.723 -2.084 3.337 1.00 0.00 C ATOM 190 O LYS A 12 -2.265 -2.571 2.321 1.00 0.00 O ATOM 191 CB LYS A 12 -0.931 -1.923 5.129 1.00 0.00 C ATOM 192 CG LYS A 12 -0.251 -3.066 4.354 1.00 0.00 C ATOM 193 CD LYS A 12 1.112 -3.403 4.979 1.00 0.00 C ATOM 194 CE LYS A 12 1.921 -4.283 4.007 1.00 0.00 C ATOM 195 NZ LYS A 12 3.022 -4.889 4.820 1.00 0.00 N ATOM 0 H LYS A 12 -2.501 -0.411 6.112 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.332 -0.504 3.486 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.175 -1.257 5.546 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.496 -2.329 5.968 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.890 -3.949 4.362 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.118 -2.778 3.311 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.660 -2.487 5.198 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.971 -3.924 5.926 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.292 -5.055 3.564 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.323 -3.690 3.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.940 -4.548 4.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.909 -4.615 5.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.983 -5.925 4.739 1.00 0.00 H new ATOM 209 N LYS A 13 -3.940 -2.374 3.725 1.00 0.00 N ATOM 210 CA LYS A 13 -4.769 -3.320 2.911 1.00 0.00 C ATOM 211 C LYS A 13 -5.602 -2.589 1.837 1.00 0.00 C ATOM 212 O LYS A 13 -6.460 -3.187 1.221 1.00 0.00 O ATOM 213 CB LYS A 13 -5.692 -4.036 3.915 1.00 0.00 C ATOM 214 CG LYS A 13 -4.886 -4.513 5.134 1.00 0.00 C ATOM 215 CD LYS A 13 -5.672 -5.599 5.885 1.00 0.00 C ATOM 216 CE LYS A 13 -6.054 -5.095 7.286 1.00 0.00 C ATOM 217 NZ LYS A 13 -5.443 -6.066 8.244 1.00 0.00 N ATOM 0 H LYS A 13 -4.393 -2.002 4.560 1.00 0.00 H new ATOM 0 HA LYS A 13 -4.131 -4.017 2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.485 -3.360 4.236 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.174 -4.887 3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.921 -4.906 4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.683 -3.673 5.798 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.570 -5.862 5.326 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.071 -6.505 5.966 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -5.677 -4.087 7.456 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.137 -5.055 7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.666 -5.779 9.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -5.826 -7.017 8.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.411 -6.079 8.115 1.00 0.00 H new ATOM 231 N GLU A 14 -5.367 -1.316 1.588 1.00 0.00 N ATOM 232 CA GLU A 14 -6.176 -0.610 0.535 1.00 0.00 C ATOM 233 C GLU A 14 -5.408 -0.510 -0.797 1.00 0.00 C ATOM 234 O GLU A 14 -5.976 -0.161 -1.818 1.00 0.00 O ATOM 235 CB GLU A 14 -6.491 0.785 1.101 1.00 0.00 C ATOM 236 CG GLU A 14 -5.293 1.731 0.933 1.00 0.00 C ATOM 237 CD GLU A 14 -5.794 3.156 0.685 1.00 0.00 C ATOM 238 OE1 GLU A 14 -6.153 3.814 1.643 1.00 0.00 O ATOM 239 OE2 GLU A 14 -5.793 3.575 -0.461 1.00 0.00 O ATOM 0 H GLU A 14 -4.664 -0.746 2.058 1.00 0.00 H new ATOM 0 HA GLU A 14 -7.089 -1.162 0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -7.361 1.200 0.592 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.749 0.703 2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.668 1.705 1.826 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -4.672 1.403 0.099 1.00 0.00 H new ATOM 246 N CYS A 15 -4.130 -0.807 -0.809 1.00 0.00 N ATOM 247 CA CYS A 15 -3.365 -0.719 -2.098 1.00 0.00 C ATOM 248 C CYS A 15 -3.682 -1.938 -2.982 1.00 0.00 C ATOM 249 O CYS A 15 -3.769 -3.049 -2.500 1.00 0.00 O ATOM 250 CB CYS A 15 -1.872 -0.717 -1.724 1.00 0.00 C ATOM 251 SG CYS A 15 -1.605 0.103 -0.123 1.00 0.00 S ATOM 0 H CYS A 15 -3.589 -1.102 0.003 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.634 0.179 -2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.503 -1.742 -1.678 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.300 -0.206 -2.499 1.00 0.00 H new ATOM 256 N CYS A 16 -3.838 -1.743 -4.272 1.00 0.00 N ATOM 257 CA CYS A 16 -4.129 -2.890 -5.194 1.00 0.00 C ATOM 258 C CYS A 16 -2.984 -3.899 -5.102 1.00 0.00 C ATOM 259 O CYS A 16 -3.190 -5.054 -4.788 1.00 0.00 O ATOM 260 CB CYS A 16 -4.201 -2.291 -6.605 1.00 0.00 C ATOM 261 SG CYS A 16 -5.620 -1.170 -6.737 1.00 0.00 S ATOM 0 H CYS A 16 -3.776 -0.833 -4.728 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.057 -3.403 -4.941 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.280 -1.752 -6.826 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.288 -3.089 -7.343 1.00 0.00 H new ATOM 266 N GLY A 17 -1.774 -3.461 -5.340 1.00 0.00 N ATOM 267 CA GLY A 17 -0.614 -4.385 -5.223 1.00 0.00 C ATOM 268 C GLY A 17 -0.206 -4.403 -3.754 1.00 0.00 C ATOM 269 O GLY A 17 0.405 -3.468 -3.278 1.00 0.00 O ATOM 0 H GLY A 17 -1.543 -2.505 -5.610 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.882 -5.386 -5.561 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.212 -4.048 -5.849 1.00 0.00 H new ATOM 273 N TRP A 18 -0.591 -5.434 -3.035 1.00 0.00 N ATOM 274 CA TRP A 18 -0.288 -5.540 -1.561 1.00 0.00 C ATOM 275 C TRP A 18 1.036 -4.857 -1.181 1.00 0.00 C ATOM 276 O TRP A 18 2.088 -5.470 -1.162 1.00 0.00 O ATOM 277 CB TRP A 18 -0.216 -7.044 -1.270 1.00 0.00 C ATOM 278 CG TRP A 18 -1.543 -7.537 -0.777 1.00 0.00 C ATOM 279 CD1 TRP A 18 -2.350 -6.879 0.091 1.00 0.00 C ATOM 280 CD2 TRP A 18 -2.225 -8.782 -1.100 1.00 0.00 C ATOM 281 NE1 TRP A 18 -3.481 -7.641 0.315 1.00 0.00 N ATOM 282 CE2 TRP A 18 -3.452 -8.822 -0.397 1.00 0.00 C ATOM 283 CE3 TRP A 18 -1.904 -9.869 -1.930 1.00 0.00 C ATOM 284 CZ2 TRP A 18 -4.327 -9.901 -0.513 1.00 0.00 C ATOM 285 CZ3 TRP A 18 -2.783 -10.958 -2.050 1.00 0.00 C ATOM 286 CH2 TRP A 18 -3.993 -10.974 -1.343 1.00 0.00 C ATOM 0 H TRP A 18 -1.113 -6.224 -3.413 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.055 -5.034 -0.975 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.069 -7.584 -2.173 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.554 -7.242 -0.524 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -2.143 -5.916 0.535 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -4.244 -7.364 0.932 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.974 -9.867 -2.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -5.257 -9.907 0.035 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.525 -11.788 -2.691 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.665 -11.814 -1.440 1.00 0.00 H new ATOM 297 N ASN A 19 0.965 -3.597 -0.849 1.00 0.00 N ATOM 298 CA ASN A 19 2.179 -2.829 -0.433 1.00 0.00 C ATOM 299 C ASN A 19 1.957 -2.334 0.994 1.00 0.00 C ATOM 300 O ASN A 19 1.023 -2.749 1.647 1.00 0.00 O ATOM 301 CB ASN A 19 2.287 -1.656 -1.423 1.00 0.00 C ATOM 302 CG ASN A 19 3.723 -1.559 -1.966 1.00 0.00 C ATOM 303 OD1 ASN A 19 4.422 -2.545 -2.036 1.00 0.00 O ATOM 304 ND2 ASN A 19 4.198 -0.409 -2.353 1.00 0.00 N ATOM 0 H ASN A 19 0.101 -3.055 -0.848 1.00 0.00 H new ATOM 0 HA ASN A 19 3.094 -3.420 -0.447 1.00 0.00 H new ATOM 0 HB2 ASN A 19 1.587 -1.798 -2.246 1.00 0.00 H new ATOM 0 HB3 ASN A 19 2.013 -0.725 -0.928 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.151 -0.345 -2.711 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.617 0.427 -2.298 1.00 0.00 H new ATOM 311 N ALA A 20 2.784 -1.463 1.495 1.00 0.00 N ATOM 312 CA ALA A 20 2.567 -0.981 2.893 1.00 0.00 C ATOM 313 C ALA A 20 2.278 0.515 2.931 1.00 0.00 C ATOM 314 O ALA A 20 2.993 1.310 2.348 1.00 0.00 O ATOM 315 CB ALA A 20 3.869 -1.265 3.633 1.00 0.00 C ATOM 0 H ALA A 20 3.589 -1.067 1.010 1.00 0.00 H new ATOM 0 HA ALA A 20 1.710 -1.482 3.343 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.779 -0.935 4.668 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.075 -2.335 3.610 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.686 -0.728 3.151 1.00 0.00 H new ATOM 321 N CYS A 21 1.260 0.908 3.645 1.00 0.00 N ATOM 322 CA CYS A 21 0.948 2.360 3.767 1.00 0.00 C ATOM 323 C CYS A 21 1.887 2.950 4.823 1.00 0.00 C ATOM 324 O CYS A 21 1.610 2.907 6.009 1.00 0.00 O ATOM 325 CB CYS A 21 -0.514 2.439 4.217 1.00 0.00 C ATOM 326 SG CYS A 21 -1.291 3.874 3.444 1.00 0.00 S ATOM 0 H CYS A 21 0.629 0.285 4.150 1.00 0.00 H new ATOM 0 HA CYS A 21 1.084 2.914 2.838 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.044 1.528 3.938 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.570 2.520 5.303 1.00 0.00 H new ATOM 331 N ALA A 22 3.016 3.459 4.403 1.00 0.00 N ATOM 332 CA ALA A 22 4.003 4.005 5.382 1.00 0.00 C ATOM 333 C ALA A 22 4.153 5.524 5.251 1.00 0.00 C ATOM 334 O ALA A 22 3.617 6.276 6.040 1.00 0.00 O ATOM 335 CB ALA A 22 5.314 3.298 5.029 1.00 0.00 C ATOM 0 H ALA A 22 3.297 3.520 3.424 1.00 0.00 H new ATOM 0 HA ALA A 22 3.692 3.831 6.412 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.103 3.638 5.700 1.00 0.00 H new ATOM 0 HB2 ALA A 22 5.186 2.221 5.135 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.588 3.531 4.000 1.00 0.00 H new ATOM 341 N LEU A 23 4.894 5.985 4.276 1.00 0.00 N ATOM 342 CA LEU A 23 5.103 7.458 4.115 1.00 0.00 C ATOM 343 C LEU A 23 3.840 8.129 3.543 1.00 0.00 C ATOM 344 O LEU A 23 3.900 8.825 2.549 1.00 0.00 O ATOM 345 CB LEU A 23 6.276 7.573 3.127 1.00 0.00 C ATOM 346 CG LEU A 23 7.636 7.308 3.818 1.00 0.00 C ATOM 347 CD1 LEU A 23 7.472 6.439 5.071 1.00 0.00 C ATOM 348 CD2 LEU A 23 8.563 6.582 2.841 1.00 0.00 C ATOM 0 H LEU A 23 5.365 5.404 3.582 1.00 0.00 H new ATOM 0 HA LEU A 23 5.309 7.954 5.063 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.137 6.862 2.313 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.281 8.568 2.683 1.00 0.00 H new ATOM 0 HG LEU A 23 8.055 8.270 4.114 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.447 6.274 5.529 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.818 6.945 5.781 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.034 5.480 4.794 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.523 6.393 3.322 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.111 5.635 2.547 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.716 7.201 1.957 1.00 0.00 H new ATOM 360 N GLY A 24 2.702 7.919 4.154 1.00 0.00 N ATOM 361 CA GLY A 24 1.441 8.541 3.633 1.00 0.00 C ATOM 362 C GLY A 24 1.027 7.873 2.312 1.00 0.00 C ATOM 363 O GLY A 24 0.131 8.342 1.631 1.00 0.00 O ATOM 0 H GLY A 24 2.589 7.345 4.990 1.00 0.00 H new ATOM 0 HA2 GLY A 24 0.644 8.435 4.368 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.591 9.609 3.478 1.00 0.00 H new ATOM 367 N ILE A 25 1.660 6.783 1.944 1.00 0.00 N ATOM 368 CA ILE A 25 1.301 6.089 0.667 1.00 0.00 C ATOM 369 C ILE A 25 1.651 4.606 0.761 1.00 0.00 C ATOM 370 O ILE A 25 2.231 4.154 1.732 1.00 0.00 O ATOM 371 CB ILE A 25 2.135 6.732 -0.455 1.00 0.00 C ATOM 372 CG1 ILE A 25 3.204 7.674 0.107 1.00 0.00 C ATOM 373 CG2 ILE A 25 1.220 7.521 -1.382 1.00 0.00 C ATOM 374 CD1 ILE A 25 3.955 8.331 -1.046 1.00 0.00 C ATOM 0 H ILE A 25 2.412 6.344 2.475 1.00 0.00 H new ATOM 0 HA ILE A 25 0.233 6.184 0.471 1.00 0.00 H new ATOM 0 HB ILE A 25 2.633 5.931 -1.001 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.740 8.435 0.735 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.898 7.119 0.739 1.00 0.00 H new ATOM 0 HG21 ILE A 25 1.812 7.976 -2.176 1.00 0.00 H new ATOM 0 HG22 ILE A 25 0.480 6.851 -1.819 1.00 0.00 H new ATOM 0 HG23 ILE A 25 0.713 8.301 -0.815 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.717 9.002 -0.649 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.431 7.562 -1.655 1.00 0.00 H new ATOM 0 HD13 ILE A 25 3.255 8.899 -1.659 1.00 0.00 H new ATOM 386 N CYS A 26 1.341 3.857 -0.259 1.00 0.00 N ATOM 387 CA CYS A 26 1.682 2.401 -0.259 1.00 0.00 C ATOM 388 C CYS A 26 3.108 2.232 -0.794 1.00 0.00 C ATOM 389 O CYS A 26 3.331 2.383 -1.971 1.00 0.00 O ATOM 390 CB CYS A 26 0.670 1.768 -1.224 1.00 0.00 C ATOM 391 SG CYS A 26 -1.013 1.980 -0.589 1.00 0.00 S ATOM 0 H CYS A 26 0.864 4.188 -1.098 1.00 0.00 H new ATOM 0 HA CYS A 26 1.638 1.945 0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.756 2.229 -2.208 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.889 0.708 -1.349 1.00 0.00 H new ATOM 396 N MET A 27 4.087 1.943 0.031 1.00 0.00 N ATOM 397 CA MET A 27 5.474 1.820 -0.523 1.00 0.00 C ATOM 398 C MET A 27 6.285 0.670 0.111 1.00 0.00 C ATOM 399 O MET A 27 6.431 -0.369 -0.502 1.00 0.00 O ATOM 400 CB MET A 27 6.121 3.188 -0.266 1.00 0.00 C ATOM 401 CG MET A 27 5.973 4.065 -1.508 1.00 0.00 C ATOM 402 SD MET A 27 7.248 3.621 -2.713 1.00 0.00 S ATOM 403 CE MET A 27 8.673 4.274 -1.806 1.00 0.00 C ATOM 0 H MET A 27 3.992 1.791 1.035 1.00 0.00 H new ATOM 0 HA MET A 27 5.450 1.565 -1.582 1.00 0.00 H new ATOM 0 HB2 MET A 27 5.649 3.670 0.590 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.176 3.063 -0.020 1.00 0.00 H new ATOM 0 HG2 MET A 27 4.983 3.933 -1.944 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.064 5.117 -1.237 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.399 4.678 -2.511 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.344 5.065 -1.132 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.135 3.473 -1.228 1.00 0.00 H new ATOM 413 N PRO A 28 6.832 0.893 1.291 1.00 0.00 N ATOM 414 CA PRO A 28 7.673 -0.149 1.946 1.00 0.00 C ATOM 415 C PRO A 28 6.829 -1.343 2.396 1.00 0.00 C ATOM 416 O PRO A 28 6.534 -1.491 3.567 1.00 0.00 O ATOM 417 CB PRO A 28 8.282 0.586 3.147 1.00 0.00 C ATOM 418 CG PRO A 28 7.318 1.680 3.447 1.00 0.00 C ATOM 419 CD PRO A 28 6.714 2.092 2.130 1.00 0.00 C ATOM 0 HA PRO A 28 8.426 -0.566 1.278 1.00 0.00 H new ATOM 0 HB2 PRO A 28 8.402 -0.081 4.000 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.270 0.982 2.910 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.547 1.339 4.137 1.00 0.00 H new ATOM 0 HG3 PRO A 28 7.822 2.521 3.923 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.674 2.396 2.246 1.00 0.00 H new ATOM 0 HD3 PRO A 28 7.247 2.937 1.694 1.00 0.00 H new ATOM 427 N ARG A 29 6.444 -2.185 1.466 1.00 0.00 N ATOM 428 CA ARG A 29 5.606 -3.390 1.797 1.00 0.00 C ATOM 429 C ARG A 29 6.187 -4.182 2.980 1.00 0.00 C ATOM 430 O ARG A 29 5.397 -4.702 3.752 1.00 0.00 O ATOM 431 CB ARG A 29 5.597 -4.243 0.517 1.00 0.00 C ATOM 432 CG ARG A 29 7.023 -4.682 0.157 1.00 0.00 C ATOM 433 CD ARG A 29 7.235 -6.135 0.588 1.00 0.00 C ATOM 434 NE ARG A 29 8.325 -6.656 -0.298 1.00 0.00 N ATOM 435 CZ ARG A 29 8.775 -7.879 -0.155 1.00 0.00 C ATOM 436 NH1 ARG A 29 8.277 -8.667 0.764 1.00 0.00 N ATOM 437 NH2 ARG A 29 9.728 -8.313 -0.941 1.00 0.00 N ATOM 438 OXT ARG A 29 7.403 -4.260 3.096 1.00 0.00 O ATOM 0 H ARG A 29 6.676 -2.090 0.477 1.00 0.00 H new ATOM 0 HA ARG A 29 4.601 -3.099 2.103 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.965 -5.119 0.661 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.167 -3.672 -0.306 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.185 -4.583 -0.916 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.749 -4.036 0.650 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.519 -6.196 1.638 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.321 -6.717 0.471 1.00 0.00 H new ATOM 0 HE ARG A 29 8.721 -6.053 -1.019 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.533 -8.331 1.376 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.633 -9.617 0.869 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.115 -7.701 -1.659 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.083 -9.263 -0.835 1.00 0.00 H new