USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 203 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0.851 (180deg=0.826) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0.00404 USER MOD Single : A 25 ASN : amide:sc= 0.221 K(o=0.22,f=-3.1!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 -7.920 -3.016 8.489 1.00 0.00 N ATOM 11 CA VAL A 2 -8.312 -3.313 7.096 1.00 0.00 C ATOM 12 C VAL A 2 -7.481 -2.445 6.148 1.00 0.00 C ATOM 13 O VAL A 2 -7.035 -1.364 6.535 1.00 0.00 O ATOM 14 CB VAL A 2 -9.838 -3.128 6.870 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.301 -1.666 7.019 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.306 -3.680 5.514 1.00 0.00 C ATOM 0 HA VAL A 2 -8.106 -4.362 6.885 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.305 -3.711 7.663 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.376 -1.606 6.849 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.072 -1.313 8.024 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.783 -1.044 6.289 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.380 -3.524 5.409 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.784 -3.161 4.710 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.087 -4.746 5.460 1.00 0.00 H new ATOM 26 N CYS A 3 -7.241 -2.915 4.924 1.00 0.00 N ATOM 27 CA CYS A 3 -6.609 -2.113 3.869 1.00 0.00 C ATOM 28 C CYS A 3 -7.691 -1.348 3.068 1.00 0.00 C ATOM 29 O CYS A 3 -8.545 -2.010 2.460 1.00 0.00 O ATOM 30 CB CYS A 3 -5.783 -3.044 2.965 1.00 0.00 C ATOM 31 SG CYS A 3 -5.034 -2.271 1.498 1.00 0.00 S ATOM 0 H CYS A 3 -7.478 -3.863 4.633 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.940 -1.371 4.305 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.987 -3.488 3.564 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.425 -3.860 2.634 1.00 0.00 H new ATOM 36 N PRO A 4 -7.702 0.006 3.065 1.00 0.00 N ATOM 37 CA PRO A 4 -8.672 0.799 2.304 1.00 0.00 C ATOM 38 C PRO A 4 -8.587 0.565 0.789 1.00 0.00 C ATOM 39 O PRO A 4 -7.580 0.081 0.272 1.00 0.00 O ATOM 40 CB PRO A 4 -8.401 2.267 2.658 1.00 0.00 C ATOM 41 CG PRO A 4 -7.699 2.189 4.011 1.00 0.00 C ATOM 42 CD PRO A 4 -6.899 0.895 3.898 1.00 0.00 C ATOM 0 HA PRO A 4 -9.685 0.500 2.573 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -7.774 2.750 1.909 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.325 2.841 2.719 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.054 3.051 4.183 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.411 2.154 4.836 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.922 1.076 3.449 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -6.722 0.457 4.880 1.00 0.00 H new ATOM 50 N LYS A 5 -9.635 0.967 0.062 1.00 0.00 N ATOM 51 CA LYS A 5 -9.794 0.779 -1.395 1.00 0.00 C ATOM 52 C LYS A 5 -8.938 1.751 -2.251 1.00 0.00 C ATOM 53 O LYS A 5 -9.312 2.134 -3.364 1.00 0.00 O ATOM 54 CB LYS A 5 -11.299 0.850 -1.739 1.00 0.00 C ATOM 55 CG LYS A 5 -12.122 -0.263 -1.060 1.00 0.00 C ATOM 56 CD LYS A 5 -13.623 -0.180 -1.383 1.00 0.00 C ATOM 57 CE LYS A 5 -13.917 -0.424 -2.870 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.376 -0.405 -3.151 1.00 0.00 N ATOM 0 H LYS A 5 -10.429 1.451 0.482 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.406 -0.206 -1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.691 1.821 -1.436 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.423 0.779 -2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.741 -1.234 -1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.984 -0.203 0.020 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -14.162 -0.914 -0.784 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.999 0.802 -1.098 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -13.421 0.339 -3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.501 -1.386 -3.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -15.537 -0.573 -4.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.846 -1.150 -2.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -15.768 0.521 -2.887 1.00 0.00 H new ATOM 72 N ILE A 6 -7.800 2.196 -1.711 1.00 0.00 N ATOM 73 CA ILE A 6 -6.854 3.151 -2.319 1.00 0.00 C ATOM 74 C ILE A 6 -5.901 2.489 -3.334 1.00 0.00 C ATOM 75 O ILE A 6 -5.872 1.264 -3.484 1.00 0.00 O ATOM 76 CB ILE A 6 -6.101 3.938 -1.206 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.363 3.096 -0.134 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.100 4.865 -0.490 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.192 2.246 -0.639 1.00 0.00 C ATOM 0 H ILE A 6 -7.493 1.887 -0.789 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.431 3.866 -2.905 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.314 4.474 -1.736 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.991 3.771 0.637 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -6.087 2.435 0.343 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.584 5.422 0.292 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.529 5.563 -1.209 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.896 4.268 -0.045 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.752 1.701 0.196 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -4.552 1.538 -1.386 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -3.439 2.894 -1.087 1.00 0.00 H new ATOM 91 N LEU A 7 -5.096 3.315 -4.014 1.00 0.00 N ATOM 92 CA LEU A 7 -3.974 2.900 -4.862 1.00 0.00 C ATOM 93 C LEU A 7 -2.803 3.866 -4.617 1.00 0.00 C ATOM 94 O LEU A 7 -2.669 4.898 -5.275 1.00 0.00 O ATOM 95 CB LEU A 7 -4.443 2.825 -6.332 1.00 0.00 C ATOM 96 CG LEU A 7 -3.384 2.296 -7.325 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.967 0.847 -7.024 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.937 2.375 -8.754 1.00 0.00 C ATOM 0 H LEU A 7 -5.213 4.328 -3.987 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.618 1.900 -4.614 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.323 2.184 -6.385 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.754 3.820 -6.650 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.499 2.923 -7.219 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.222 0.524 -7.751 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.544 0.791 -6.021 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.840 0.197 -7.086 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.190 2.002 -9.454 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.840 1.768 -8.829 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.175 3.411 -8.995 1.00 0.00 H new ATOM 110 N LYS A 8 -1.983 3.536 -3.615 1.00 0.00 N ATOM 111 CA LYS A 8 -0.858 4.350 -3.128 1.00 0.00 C ATOM 112 C LYS A 8 0.482 3.696 -3.507 1.00 0.00 C ATOM 113 O LYS A 8 0.645 2.493 -3.301 1.00 0.00 O ATOM 114 CB LYS A 8 -1.004 4.491 -1.597 1.00 0.00 C ATOM 115 CG LYS A 8 -0.027 5.530 -1.028 1.00 0.00 C ATOM 116 CD LYS A 8 -0.102 5.623 0.499 1.00 0.00 C ATOM 117 CE LYS A 8 0.830 6.745 0.980 1.00 0.00 C ATOM 118 NZ LYS A 8 0.901 6.814 2.463 1.00 0.00 N ATOM 0 H LYS A 8 -2.086 2.662 -3.099 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.871 5.338 -3.589 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.026 4.781 -1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.825 3.526 -1.124 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.989 5.270 -1.325 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.246 6.506 -1.460 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.126 5.824 0.814 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.189 4.674 0.948 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.830 6.584 0.577 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.479 7.700 0.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.458 7.646 2.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.060 6.892 2.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.355 5.953 2.829 1.00 0.00 H new ATOM 132 N LYS A 9 1.446 4.448 -4.047 1.00 0.00 N ATOM 133 CA LYS A 9 2.783 3.909 -4.360 1.00 0.00 C ATOM 134 C LYS A 9 3.566 3.584 -3.070 1.00 0.00 C ATOM 135 O LYS A 9 3.295 4.133 -1.999 1.00 0.00 O ATOM 136 CB LYS A 9 3.555 4.911 -5.236 1.00 0.00 C ATOM 137 CG LYS A 9 4.672 4.279 -6.089 1.00 0.00 C ATOM 138 CD LYS A 9 5.506 5.324 -6.847 1.00 0.00 C ATOM 139 CE LYS A 9 4.684 6.091 -7.893 1.00 0.00 C ATOM 140 NZ LYS A 9 5.513 7.087 -8.623 1.00 0.00 N ATOM 0 H LYS A 9 1.330 5.435 -4.279 1.00 0.00 H new ATOM 0 HA LYS A 9 2.664 2.977 -4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 9 2.851 5.416 -5.897 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.993 5.675 -4.594 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.329 3.695 -5.444 1.00 0.00 H new ATOM 0 HG3 LYS A 9 4.229 3.586 -6.804 1.00 0.00 H new ATOM 0 HD2 LYS A 9 5.930 6.031 -6.134 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.342 4.828 -7.340 1.00 0.00 H new ATOM 0 HE2 LYS A 9 4.252 5.387 -8.604 1.00 0.00 H new ATOM 0 HE3 LYS A 9 3.854 6.599 -7.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 4.924 7.585 -9.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.905 7.774 -7.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.291 6.600 -9.112 1.00 0.00 H new ATOM 154 N CYS A 10 4.568 2.718 -3.183 1.00 0.00 N ATOM 155 CA CYS A 10 5.380 2.233 -2.053 1.00 0.00 C ATOM 156 C CYS A 10 6.732 1.623 -2.455 1.00 0.00 C ATOM 157 O CYS A 10 6.929 1.161 -3.581 1.00 0.00 O ATOM 158 CB CYS A 10 4.561 1.220 -1.229 1.00 0.00 C ATOM 159 SG CYS A 10 4.048 -0.275 -2.120 1.00 0.00 S ATOM 0 H CYS A 10 4.851 2.320 -4.079 1.00 0.00 H new ATOM 0 HA CYS A 10 5.625 3.111 -1.455 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.151 0.921 -0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.670 1.721 -0.851 1.00 0.00 H new ATOM 164 N ARG A 11 7.651 1.609 -1.484 1.00 0.00 N ATOM 165 CA ARG A 11 8.934 0.891 -1.501 1.00 0.00 C ATOM 166 C ARG A 11 8.920 -0.270 -0.486 1.00 0.00 C ATOM 167 O ARG A 11 9.650 -1.248 -0.666 1.00 0.00 O ATOM 168 CB ARG A 11 10.081 1.865 -1.171 1.00 0.00 C ATOM 169 CG ARG A 11 10.191 3.080 -2.112 1.00 0.00 C ATOM 170 CD ARG A 11 10.400 2.696 -3.582 1.00 0.00 C ATOM 171 NE ARG A 11 10.571 3.895 -4.422 1.00 0.00 N ATOM 172 CZ ARG A 11 10.713 3.917 -5.744 1.00 0.00 C ATOM 173 NH1 ARG A 11 10.710 2.814 -6.465 1.00 0.00 N ATOM 174 NH2 ARG A 11 10.863 5.067 -6.365 1.00 0.00 N ATOM 0 H ARG A 11 7.514 2.127 -0.616 1.00 0.00 H new ATOM 0 HA ARG A 11 9.089 0.477 -2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 11 9.950 2.225 -0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 11 11.023 1.317 -1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 11 9.285 3.680 -2.026 1.00 0.00 H new ATOM 0 HG3 ARG A 11 11.021 3.708 -1.787 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.277 2.056 -3.673 1.00 0.00 H new ATOM 0 HD3 ARG A 11 9.546 2.119 -3.936 1.00 0.00 H new ATOM 0 HE ARG A 11 10.581 4.795 -3.943 1.00 0.00 H new ATOM 0 HH11 ARG A 11 10.596 1.908 -6.011 1.00 0.00 H new ATOM 0 HH12 ARG A 11 10.821 2.866 -7.478 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.870 5.937 -5.833 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.972 5.089 -7.379 1.00 0.00 H new ATOM 188 N ARG A 12 8.072 -0.177 0.553 1.00 0.00 N ATOM 189 CA ARG A 12 7.844 -1.187 1.599 1.00 0.00 C ATOM 190 C ARG A 12 6.525 -0.950 2.349 1.00 0.00 C ATOM 191 O ARG A 12 5.851 0.059 2.143 1.00 0.00 O ATOM 192 CB ARG A 12 9.050 -1.246 2.566 1.00 0.00 C ATOM 193 CG ARG A 12 9.308 0.086 3.301 1.00 0.00 C ATOM 194 CD ARG A 12 10.371 -0.043 4.399 1.00 0.00 C ATOM 195 NE ARG A 12 11.708 -0.342 3.851 1.00 0.00 N ATOM 196 CZ ARG A 12 12.792 -0.649 4.557 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.772 -0.714 5.873 1.00 0.00 N ATOM 198 NH2 ARG A 12 13.927 -0.895 3.938 1.00 0.00 N ATOM 0 H ARG A 12 7.495 0.652 0.692 1.00 0.00 H new ATOM 0 HA ARG A 12 7.752 -2.158 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.879 -2.032 3.302 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.943 -1.523 2.006 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.625 0.839 2.580 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.376 0.440 3.742 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.414 0.884 4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.080 -0.832 5.092 1.00 0.00 H new ATOM 0 HE ARG A 12 11.810 -0.310 2.837 1.00 0.00 H new ATOM 0 HH11 ARG A 12 11.907 -0.526 6.380 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.621 -0.952 6.385 1.00 0.00 H new ATOM 0 HH21 ARG A 12 13.973 -0.850 2.920 1.00 0.00 H new ATOM 0 HH22 ARG A 12 14.761 -1.131 4.476 1.00 0.00 H new ATOM 212 N ASP A 13 6.153 -1.885 3.224 1.00 0.00 N ATOM 213 CA ASP A 13 4.862 -1.889 3.934 1.00 0.00 C ATOM 214 C ASP A 13 4.657 -0.645 4.818 1.00 0.00 C ATOM 215 O ASP A 13 3.526 -0.222 5.044 1.00 0.00 O ATOM 216 CB ASP A 13 4.753 -3.151 4.806 1.00 0.00 C ATOM 217 CG ASP A 13 4.995 -4.455 4.035 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.381 -4.632 2.959 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.805 -5.289 4.505 1.00 0.00 O ATOM 0 H ASP A 13 6.747 -2.677 3.467 1.00 0.00 H new ATOM 0 HA ASP A 13 4.084 -1.877 3.171 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.473 -3.082 5.621 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.762 -3.185 5.258 1.00 0.00 H new ATOM 224 N SER A 14 5.752 -0.036 5.284 1.00 0.00 N ATOM 225 CA SER A 14 5.769 1.197 6.086 1.00 0.00 C ATOM 226 C SER A 14 5.159 2.421 5.368 1.00 0.00 C ATOM 227 O SER A 14 4.762 3.385 6.028 1.00 0.00 O ATOM 228 CB SER A 14 7.225 1.531 6.467 1.00 0.00 C ATOM 229 OG SER A 14 7.949 0.398 6.938 1.00 0.00 O ATOM 0 H SER A 14 6.688 -0.400 5.107 1.00 0.00 H new ATOM 0 HA SER A 14 5.151 1.001 6.962 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.736 1.947 5.599 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.226 2.302 7.237 1.00 0.00 H new ATOM 0 HG SER A 14 8.865 0.665 7.163 1.00 0.00 H new ATOM 235 N ASP A 15 5.062 2.399 4.031 1.00 0.00 N ATOM 236 CA ASP A 15 4.417 3.450 3.231 1.00 0.00 C ATOM 237 C ASP A 15 2.886 3.286 3.157 1.00 0.00 C ATOM 238 O ASP A 15 2.168 4.243 2.856 1.00 0.00 O ATOM 239 CB ASP A 15 4.971 3.412 1.797 1.00 0.00 C ATOM 240 CG ASP A 15 6.493 3.605 1.702 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.011 4.623 2.219 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.154 2.761 1.048 1.00 0.00 O ATOM 0 H ASP A 15 5.436 1.637 3.465 1.00 0.00 H new ATOM 0 HA ASP A 15 4.635 4.399 3.720 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.709 2.456 1.344 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.481 4.188 1.210 1.00 0.00 H new ATOM 247 N CYS A 16 2.377 2.078 3.413 1.00 0.00 N ATOM 248 CA CYS A 16 0.987 1.684 3.168 1.00 0.00 C ATOM 249 C CYS A 16 0.040 1.915 4.366 1.00 0.00 C ATOM 250 O CYS A 16 0.427 1.662 5.514 1.00 0.00 O ATOM 251 CB CYS A 16 0.991 0.231 2.677 1.00 0.00 C ATOM 252 SG CYS A 16 1.902 -0.025 1.132 1.00 0.00 S ATOM 0 H CYS A 16 2.938 1.324 3.809 1.00 0.00 H new ATOM 0 HA CYS A 16 0.570 2.336 2.400 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.425 -0.402 3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.039 -0.097 2.538 1.00 0.00 H new ATOM 257 N PRO A 17 -1.197 2.405 4.113 1.00 0.00 N ATOM 258 CA PRO A 17 -2.109 2.865 5.157 1.00 0.00 C ATOM 259 C PRO A 17 -2.948 1.722 5.742 1.00 0.00 C ATOM 260 O PRO A 17 -3.247 0.741 5.061 1.00 0.00 O ATOM 261 CB PRO A 17 -2.976 3.909 4.453 1.00 0.00 C ATOM 262 CG PRO A 17 -3.141 3.330 3.052 1.00 0.00 C ATOM 263 CD PRO A 17 -1.756 2.739 2.799 1.00 0.00 C ATOM 0 HA PRO A 17 -1.578 3.274 6.017 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.936 4.039 4.952 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.494 4.886 4.432 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.924 2.572 3.011 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.400 4.095 2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.822 1.852 2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -1.119 3.453 2.277 1.00 0.00 H new ATOM 271 N GLY A 18 -3.350 1.849 7.012 1.00 0.00 N ATOM 272 CA GLY A 18 -4.164 0.839 7.700 1.00 0.00 C ATOM 273 C GLY A 18 -3.436 -0.506 7.786 1.00 0.00 C ATOM 274 O GLY A 18 -2.315 -0.578 8.294 1.00 0.00 O ATOM 0 H GLY A 18 -3.120 2.656 7.593 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.406 1.188 8.704 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -5.108 0.710 7.171 1.00 0.00 H new ATOM 278 N ALA A 19 -4.073 -1.565 7.275 1.00 0.00 N ATOM 279 CA ALA A 19 -3.491 -2.909 7.148 1.00 0.00 C ATOM 280 C ALA A 19 -2.949 -3.223 5.732 1.00 0.00 C ATOM 281 O ALA A 19 -2.635 -4.380 5.443 1.00 0.00 O ATOM 282 CB ALA A 19 -4.534 -3.935 7.615 1.00 0.00 C ATOM 0 H ALA A 19 -5.031 -1.512 6.929 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.609 -2.962 7.786 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.120 -4.940 7.528 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.797 -3.739 8.655 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.426 -3.855 6.994 1.00 0.00 H new ATOM 288 N CYS A 20 -2.849 -2.232 4.834 1.00 0.00 N ATOM 289 CA CYS A 20 -2.246 -2.420 3.504 1.00 0.00 C ATOM 290 C CYS A 20 -0.763 -2.833 3.593 1.00 0.00 C ATOM 291 O CYS A 20 -0.025 -2.383 4.472 1.00 0.00 O ATOM 292 CB CYS A 20 -2.391 -1.153 2.648 1.00 0.00 C ATOM 293 SG CYS A 20 -4.069 -0.624 2.205 1.00 0.00 S ATOM 0 H CYS A 20 -3.181 -1.283 5.006 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.790 -3.234 3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.910 -0.332 3.179 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.833 -1.306 1.725 1.00 0.00 H new ATOM 298 N ILE A 21 -0.319 -3.647 2.634 1.00 0.00 N ATOM 299 CA ILE A 21 1.071 -4.099 2.444 1.00 0.00 C ATOM 300 C ILE A 21 1.555 -3.731 1.037 1.00 0.00 C ATOM 301 O ILE A 21 0.752 -3.610 0.111 1.00 0.00 O ATOM 302 CB ILE A 21 1.195 -5.622 2.705 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.182 -6.460 1.890 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.066 -5.896 4.215 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.495 -7.961 1.876 1.00 0.00 C ATOM 0 H ILE A 21 -0.948 -4.032 1.929 1.00 0.00 H new ATOM 0 HA ILE A 21 1.709 -3.591 3.167 1.00 0.00 H new ATOM 0 HB ILE A 21 2.180 -5.938 2.362 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.816 -6.310 2.302 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.162 -6.092 0.864 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.153 -6.967 4.399 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.858 -5.370 4.749 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.096 -5.545 4.567 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.257 -8.484 1.286 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.479 -8.123 1.436 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.486 -8.344 2.896 1.00 0.00 H new ATOM 317 N CYS A 22 2.860 -3.550 0.850 1.00 0.00 N ATOM 318 CA CYS A 22 3.437 -3.205 -0.453 1.00 0.00 C ATOM 319 C CYS A 22 3.512 -4.446 -1.358 1.00 0.00 C ATOM 320 O CYS A 22 3.971 -5.510 -0.927 1.00 0.00 O ATOM 321 CB CYS A 22 4.808 -2.544 -0.247 1.00 0.00 C ATOM 322 SG CYS A 22 5.460 -1.690 -1.709 1.00 0.00 S ATOM 0 H CYS A 22 3.550 -3.638 1.596 1.00 0.00 H new ATOM 0 HA CYS A 22 2.794 -2.487 -0.962 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.733 -1.829 0.572 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.523 -3.307 0.061 1.00 0.00 H new ATOM 327 N ARG A 23 3.018 -4.338 -2.596 1.00 0.00 N ATOM 328 CA ARG A 23 2.977 -5.433 -3.582 1.00 0.00 C ATOM 329 C ARG A 23 4.048 -5.262 -4.673 1.00 0.00 C ATOM 330 O ARG A 23 4.665 -4.200 -4.798 1.00 0.00 O ATOM 331 CB ARG A 23 1.561 -5.557 -4.183 1.00 0.00 C ATOM 332 CG ARG A 23 0.400 -5.588 -3.167 1.00 0.00 C ATOM 333 CD ARG A 23 0.570 -6.528 -1.964 1.00 0.00 C ATOM 334 NE ARG A 23 0.824 -7.924 -2.363 1.00 0.00 N ATOM 335 CZ ARG A 23 1.822 -8.713 -1.972 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.826 -8.290 -1.230 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.824 -9.975 -2.342 1.00 0.00 N ATOM 0 H ARG A 23 2.625 -3.467 -2.953 1.00 0.00 H new ATOM 0 HA ARG A 23 3.210 -6.364 -3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.401 -4.720 -4.863 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.519 -6.467 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.248 -4.576 -2.791 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.510 -5.872 -3.696 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.396 -6.175 -1.347 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.328 -6.488 -1.348 1.00 0.00 H new ATOM 0 HE ARG A 23 0.156 -8.334 -3.016 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.862 -7.316 -0.928 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.566 -8.936 -0.957 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.067 -10.338 -2.921 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.583 -10.591 -2.050 1.00 0.00 H new ATOM 351 N GLY A 24 4.265 -6.304 -5.487 1.00 0.00 N ATOM 352 CA GLY A 24 5.362 -6.388 -6.473 1.00 0.00 C ATOM 353 C GLY A 24 5.270 -5.397 -7.640 1.00 0.00 C ATOM 354 O GLY A 24 6.278 -5.129 -8.294 1.00 0.00 O ATOM 0 H GLY A 24 3.671 -7.133 -5.482 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.307 -6.227 -5.955 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.388 -7.400 -6.878 1.00 0.00 H new ATOM 358 N ASN A 25 4.092 -4.810 -7.874 1.00 0.00 N ATOM 359 CA ASN A 25 3.878 -3.706 -8.822 1.00 0.00 C ATOM 360 C ASN A 25 4.351 -2.324 -8.302 1.00 0.00 C ATOM 361 O ASN A 25 4.316 -1.345 -9.053 1.00 0.00 O ATOM 362 CB ASN A 25 2.392 -3.676 -9.231 1.00 0.00 C ATOM 363 CG ASN A 25 1.426 -3.265 -8.117 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.772 -3.184 -6.946 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.177 -2.999 -8.456 1.00 0.00 N ATOM 0 H ASN A 25 3.236 -5.096 -7.398 1.00 0.00 H new ATOM 0 HA ASN A 25 4.504 -3.901 -9.693 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.274 -2.987 -10.067 1.00 0.00 H new ATOM 0 HB3 ASN A 25 2.109 -4.665 -9.591 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.498 -2.726 -7.742 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.112 -3.066 -9.432 1.00 0.00 H new ATOM 372 N GLY A 26 4.775 -2.224 -7.032 1.00 0.00 N ATOM 373 CA GLY A 26 5.223 -0.982 -6.385 1.00 0.00 C ATOM 374 C GLY A 26 4.097 -0.176 -5.729 1.00 0.00 C ATOM 375 O GLY A 26 4.287 1.008 -5.460 1.00 0.00 O ATOM 0 H GLY A 26 4.816 -3.030 -6.409 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.968 -1.228 -5.628 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.718 -0.356 -7.128 1.00 0.00 H new ATOM 379 N TYR A 27 2.928 -0.783 -5.492 1.00 0.00 N ATOM 380 CA TYR A 27 1.760 -0.147 -4.864 1.00 0.00 C ATOM 381 C TYR A 27 1.173 -0.968 -3.700 1.00 0.00 C ATOM 382 O TYR A 27 1.357 -2.182 -3.599 1.00 0.00 O ATOM 383 CB TYR A 27 0.684 0.144 -5.924 1.00 0.00 C ATOM 384 CG TYR A 27 0.932 1.388 -6.753 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.933 1.408 -7.742 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.164 2.541 -6.518 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.188 2.586 -8.469 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.402 3.720 -7.248 1.00 0.00 C ATOM 389 CZ TYR A 27 1.416 3.745 -8.230 1.00 0.00 C ATOM 390 OH TYR A 27 1.637 4.882 -8.947 1.00 0.00 O ATOM 0 H TYR A 27 2.762 -1.759 -5.738 1.00 0.00 H new ATOM 0 HA TYR A 27 2.106 0.790 -4.429 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.611 -0.713 -6.593 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.280 0.242 -5.426 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.508 0.516 -7.944 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.616 2.522 -5.771 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.974 2.604 -9.210 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.189 4.603 -7.058 1.00 0.00 H new ATOM 0 HH TYR A 27 1.016 5.580 -8.653 1.00 0.00 H new ATOM 400 N CYS A 28 0.465 -0.283 -2.799 1.00 0.00 N ATOM 401 CA CYS A 28 -0.179 -0.845 -1.608 1.00 0.00 C ATOM 402 C CYS A 28 -1.438 -1.658 -1.960 1.00 0.00 C ATOM 403 O CYS A 28 -2.285 -1.199 -2.732 1.00 0.00 O ATOM 404 CB CYS A 28 -0.519 0.315 -0.659 1.00 0.00 C ATOM 405 SG CYS A 28 0.945 1.248 -0.137 1.00 0.00 S ATOM 0 H CYS A 28 0.318 0.723 -2.883 1.00 0.00 H new ATOM 0 HA CYS A 28 0.506 -1.542 -1.124 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.217 0.990 -1.154 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.026 -0.079 0.222 1.00 0.00 H new ATOM 410 N GLY A 29 -1.570 -2.849 -1.367 1.00 0.00 N ATOM 411 CA GLY A 29 -2.725 -3.749 -1.509 1.00 0.00 C ATOM 412 C GLY A 29 -2.976 -4.614 -0.273 1.00 0.00 C ATOM 413 O GLY A 29 -2.352 -4.437 0.771 1.00 0.00 O ATOM 0 H GLY A 29 -0.850 -3.229 -0.752 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.616 -3.155 -1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.567 -4.397 -2.371 1.00 0.00 H new