USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 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 17 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.620 -2.865 -0.921 1.00 0.00 N ATOM 9 CA ASP A 2 -9.833 -3.496 -1.950 1.00 0.00 C ATOM 10 C ASP A 2 -8.380 -3.261 -1.669 1.00 0.00 C ATOM 11 O ASP A 2 -7.985 -2.147 -1.308 1.00 0.00 O ATOM 12 CB ASP A 2 -10.202 -2.972 -3.334 1.00 0.00 C ATOM 13 CG ASP A 2 -9.346 -3.582 -4.415 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.437 -4.801 -4.648 1.00 0.00 O ATOM 15 OD2 ASP A 2 -8.542 -2.859 -5.035 1.00 0.00 O ATOM 0 HA ASP A 2 -10.040 -4.566 -1.943 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.251 -3.189 -3.536 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.092 -1.888 -3.353 1.00 0.00 H new ATOM 20 N CYS A 3 -7.590 -4.270 -1.789 1.00 0.00 N ATOM 21 CA CYS A 3 -6.218 -4.121 -1.484 1.00 0.00 C ATOM 22 C CYS A 3 -5.373 -4.065 -2.716 1.00 0.00 C ATOM 23 O CYS A 3 -5.497 -4.883 -3.630 1.00 0.00 O ATOM 24 CB CYS A 3 -5.729 -5.174 -0.510 1.00 0.00 C ATOM 25 SG CYS A 3 -6.679 -5.243 1.060 1.00 0.00 S ATOM 0 H CYS A 3 -7.872 -5.201 -2.095 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.113 -3.159 -0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.775 -6.150 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.681 -4.982 -0.280 1.00 0.00 H new ATOM 30 N ARG A 4 -4.541 -3.085 -2.740 1.00 0.00 N ATOM 31 CA ARG A 4 -3.614 -2.865 -3.811 1.00 0.00 C ATOM 32 C ARG A 4 -2.225 -2.884 -3.238 1.00 0.00 C ATOM 33 O ARG A 4 -1.949 -2.215 -2.241 1.00 0.00 O ATOM 34 CB ARG A 4 -3.898 -1.522 -4.499 1.00 0.00 C ATOM 35 CG ARG A 4 -2.903 -1.140 -5.595 1.00 0.00 C ATOM 36 CD ARG A 4 -2.833 -2.190 -6.702 1.00 0.00 C ATOM 37 NE ARG A 4 -4.137 -2.422 -7.328 1.00 0.00 N ATOM 38 CZ ARG A 4 -4.570 -3.599 -7.798 1.00 0.00 C ATOM 39 NH1 ARG A 4 -3.801 -4.684 -7.718 1.00 0.00 N ATOM 40 NH2 ARG A 4 -5.775 -3.690 -8.334 1.00 0.00 N ATOM 0 H ARG A 4 -4.479 -2.389 -1.997 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.716 -3.648 -4.563 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.898 -1.556 -4.931 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.904 -0.737 -3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -3.189 -0.180 -6.025 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.914 -1.011 -5.156 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -2.120 -1.868 -7.461 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -2.458 -3.127 -6.289 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.766 -1.623 -7.413 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.874 -4.622 -7.296 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.139 -5.576 -8.079 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.372 -2.865 -8.389 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.107 -4.585 -8.693 1.00 0.00 H new ATOM 54 N CYS A 5 -1.364 -3.651 -3.811 1.00 0.00 N ATOM 55 CA CYS A 5 -0.046 -3.710 -3.301 1.00 0.00 C ATOM 56 C CYS A 5 0.862 -2.783 -4.035 1.00 0.00 C ATOM 57 O CYS A 5 0.991 -2.820 -5.274 1.00 0.00 O ATOM 58 CB CYS A 5 0.467 -5.125 -3.210 1.00 0.00 C ATOM 59 SG CYS A 5 -0.721 -6.254 -2.372 1.00 0.00 S ATOM 0 H CYS A 5 -1.549 -4.239 -4.624 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.069 -3.353 -2.271 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.672 -5.499 -4.213 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.413 -5.131 -2.668 1.00 0.00 H new ATOM 64 N LEU A 6 1.438 -1.928 -3.269 1.00 0.00 N ATOM 65 CA LEU A 6 2.313 -0.891 -3.765 1.00 0.00 C ATOM 66 C LEU A 6 3.696 -1.123 -3.222 1.00 0.00 C ATOM 67 O LEU A 6 3.853 -1.528 -2.068 1.00 0.00 O ATOM 68 CB LEU A 6 1.795 0.497 -3.347 1.00 0.00 C ATOM 69 CG LEU A 6 0.399 0.885 -3.866 1.00 0.00 C ATOM 70 CD1 LEU A 6 -0.016 2.241 -3.333 1.00 0.00 C ATOM 71 CD2 LEU A 6 0.376 0.896 -5.384 1.00 0.00 C ATOM 0 H LEU A 6 1.321 -1.917 -2.256 1.00 0.00 H new ATOM 0 HA LEU A 6 2.338 -0.924 -4.854 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.781 0.544 -2.258 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.509 1.247 -3.689 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.311 0.138 -3.509 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.006 2.494 -3.713 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.042 2.211 -2.244 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.701 2.995 -3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.620 1.173 -5.731 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.103 1.619 -5.754 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.628 -0.096 -5.759 1.00 0.00 H new ATOM 83 N CYS A 7 4.687 -0.911 -4.021 1.00 0.00 N ATOM 84 CA CYS A 7 6.020 -1.159 -3.571 1.00 0.00 C ATOM 85 C CYS A 7 6.758 0.115 -3.223 1.00 0.00 C ATOM 86 O CYS A 7 6.631 1.148 -3.896 1.00 0.00 O ATOM 87 CB CYS A 7 6.791 -2.069 -4.531 1.00 0.00 C ATOM 88 SG CYS A 7 5.923 -3.655 -4.895 1.00 0.00 S ATOM 0 H CYS A 7 4.604 -0.570 -4.979 1.00 0.00 H new ATOM 0 HA CYS A 7 5.943 -1.713 -2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.964 -1.535 -5.466 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.770 -2.289 -4.104 1.00 0.00 H new ATOM 93 N ARG A 8 7.457 0.046 -2.119 1.00 0.00 N ATOM 94 CA ARG A 8 8.208 1.132 -1.566 1.00 0.00 C ATOM 95 C ARG A 8 9.637 0.667 -1.334 1.00 0.00 C ATOM 96 O ARG A 8 9.884 -0.094 -0.414 1.00 0.00 O ATOM 97 CB ARG A 8 7.591 1.522 -0.216 1.00 0.00 C ATOM 98 CG ARG A 8 6.166 2.043 -0.296 1.00 0.00 C ATOM 99 CD ARG A 8 5.559 2.211 1.087 1.00 0.00 C ATOM 100 NE ARG A 8 6.394 3.043 1.961 1.00 0.00 N ATOM 101 CZ ARG A 8 5.981 4.136 2.618 1.00 0.00 C ATOM 102 NH1 ARG A 8 4.723 4.581 2.481 1.00 0.00 N ATOM 103 NH2 ARG A 8 6.825 4.792 3.398 1.00 0.00 N ATOM 0 H ARG A 8 7.518 -0.806 -1.562 1.00 0.00 H new ATOM 0 HA ARG A 8 8.194 1.984 -2.245 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.609 0.653 0.441 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.217 2.285 0.247 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.155 3.000 -0.818 1.00 0.00 H new ATOM 0 HG3 ARG A 8 5.557 1.354 -0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.570 2.661 0.996 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.422 1.231 1.544 1.00 0.00 H new ATOM 0 HE ARG A 8 7.369 2.767 2.078 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.071 4.087 1.872 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.419 5.414 2.985 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.786 4.466 3.498 1.00 0.00 H new ATOM 0 HH22 ARG A 8 6.514 5.624 3.899 1.00 0.00 H new ATOM 117 N ARG A 9 10.563 1.085 -2.197 1.00 0.00 N ATOM 118 CA ARG A 9 12.018 0.740 -2.104 1.00 0.00 C ATOM 119 C ARG A 9 12.231 -0.754 -2.351 1.00 0.00 C ATOM 120 O ARG A 9 13.271 -1.314 -2.001 1.00 0.00 O ATOM 121 CB ARG A 9 12.609 1.057 -0.719 1.00 0.00 C ATOM 122 CG ARG A 9 12.280 2.422 -0.139 1.00 0.00 C ATOM 123 CD ARG A 9 12.758 2.497 1.302 1.00 0.00 C ATOM 124 NE ARG A 9 12.265 1.348 2.105 1.00 0.00 N ATOM 125 CZ ARG A 9 12.225 1.275 3.434 1.00 0.00 C ATOM 126 NH1 ARG A 9 12.580 2.306 4.180 1.00 0.00 N ATOM 127 NH2 ARG A 9 11.826 0.152 4.006 1.00 0.00 N ATOM 0 H ARG A 9 10.342 1.680 -2.996 1.00 0.00 H new ATOM 0 HA ARG A 9 12.519 1.345 -2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.264 0.296 -0.019 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.693 0.965 -0.781 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.756 3.203 -0.731 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.205 2.598 -0.185 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.848 2.515 1.323 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.415 3.429 1.751 1.00 0.00 H new ATOM 0 HE ARG A 9 11.924 0.537 1.588 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.890 3.172 3.739 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.544 2.236 5.197 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.554 -0.645 3.430 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.791 0.082 5.023 1.00 0.00 H new ATOM 141 N GLY A 10 11.247 -1.391 -2.931 1.00 0.00 N ATOM 142 CA GLY A 10 11.305 -2.812 -3.134 1.00 0.00 C ATOM 143 C GLY A 10 10.525 -3.552 -2.066 1.00 0.00 C ATOM 144 O GLY A 10 10.283 -4.757 -2.182 1.00 0.00 O ATOM 0 H GLY A 10 10.395 -0.945 -3.271 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.903 -3.058 -4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.344 -3.141 -3.123 1.00 0.00 H new ATOM 148 N ASP A 11 10.150 -2.842 -1.009 1.00 0.00 N ATOM 149 CA ASP A 11 9.343 -3.410 0.053 1.00 0.00 C ATOM 150 C ASP A 11 7.920 -3.271 -0.372 1.00 0.00 C ATOM 151 O ASP A 11 7.408 -2.155 -0.471 1.00 0.00 O ATOM 152 CB ASP A 11 9.504 -2.643 1.379 1.00 0.00 C ATOM 153 CG ASP A 11 10.894 -2.629 1.951 1.00 0.00 C ATOM 154 OD1 ASP A 11 11.346 -3.662 2.491 1.00 0.00 O ATOM 155 OD2 ASP A 11 11.543 -1.564 1.936 1.00 0.00 O ATOM 0 H ASP A 11 10.397 -1.862 -0.868 1.00 0.00 H new ATOM 0 HA ASP A 11 9.651 -4.443 0.218 1.00 0.00 H new ATOM 0 HB2 ASP A 11 9.182 -1.613 1.225 1.00 0.00 H new ATOM 0 HB3 ASP A 11 8.830 -3.080 2.116 1.00 0.00 H new ATOM 160 N CYS A 12 7.273 -4.340 -0.656 1.00 0.00 N ATOM 161 CA CYS A 12 5.934 -4.221 -1.116 1.00 0.00 C ATOM 162 C CYS A 12 4.965 -4.277 0.012 1.00 0.00 C ATOM 163 O CYS A 12 5.029 -5.142 0.890 1.00 0.00 O ATOM 164 CB CYS A 12 5.608 -5.171 -2.232 1.00 0.00 C ATOM 165 SG CYS A 12 6.771 -5.041 -3.656 1.00 0.00 S ATOM 0 H CYS A 12 7.636 -5.290 -0.582 1.00 0.00 H new ATOM 0 HA CYS A 12 5.837 -3.231 -1.561 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.625 -6.191 -1.849 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.593 -4.978 -2.581 1.00 0.00 H new ATOM 170 N ARG A 13 4.109 -3.320 0.015 1.00 0.00 N ATOM 171 CA ARG A 13 3.142 -3.134 1.061 1.00 0.00 C ATOM 172 C ARG A 13 1.767 -3.119 0.477 1.00 0.00 C ATOM 173 O ARG A 13 1.512 -2.456 -0.535 1.00 0.00 O ATOM 174 CB ARG A 13 3.412 -1.837 1.850 1.00 0.00 C ATOM 175 CG ARG A 13 4.786 -1.796 2.510 1.00 0.00 C ATOM 176 CD ARG A 13 4.975 -2.996 3.419 1.00 0.00 C ATOM 177 NE ARG A 13 6.312 -3.070 3.992 1.00 0.00 N ATOM 178 CZ ARG A 13 7.121 -4.134 3.883 1.00 0.00 C ATOM 179 NH1 ARG A 13 6.850 -5.104 3.004 1.00 0.00 N ATOM 180 NH2 ARG A 13 8.220 -4.206 4.618 1.00 0.00 N ATOM 0 H ARG A 13 4.052 -2.620 -0.725 1.00 0.00 H new ATOM 0 HA ARG A 13 3.225 -3.966 1.761 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.317 -0.986 1.176 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.646 -1.723 2.617 1.00 0.00 H new ATOM 0 HG2 ARG A 13 5.563 -1.785 1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.892 -0.876 3.085 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.242 -2.954 4.225 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.776 -3.907 2.855 1.00 0.00 H new ATOM 0 HE ARG A 13 6.655 -2.261 4.509 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.023 -5.038 2.410 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.470 -5.910 2.927 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.450 -3.453 5.266 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.836 -5.015 4.536 1.00 0.00 H new ATOM 194 N CYS A 14 0.893 -3.852 1.061 1.00 0.00 N ATOM 195 CA CYS A 14 -0.429 -3.913 0.561 1.00 0.00 C ATOM 196 C CYS A 14 -1.321 -2.926 1.269 1.00 0.00 C ATOM 197 O CYS A 14 -1.632 -3.058 2.456 1.00 0.00 O ATOM 198 CB CYS A 14 -0.979 -5.341 0.559 1.00 0.00 C ATOM 199 SG CYS A 14 -0.003 -6.504 -0.480 1.00 0.00 S ATOM 0 H CYS A 14 1.070 -4.420 1.889 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.408 -3.613 -0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.003 -5.714 1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.009 -5.324 0.202 1.00 0.00 H new ATOM 204 N ILE A 15 -1.716 -1.935 0.538 1.00 0.00 N ATOM 205 CA ILE A 15 -2.504 -0.865 1.046 1.00 0.00 C ATOM 206 C ILE A 15 -3.925 -1.081 0.624 1.00 0.00 C ATOM 207 O ILE A 15 -4.217 -1.284 -0.560 1.00 0.00 O ATOM 208 CB ILE A 15 -1.959 0.501 0.534 1.00 0.00 C ATOM 209 CG1 ILE A 15 -0.538 0.727 1.100 1.00 0.00 C ATOM 210 CG2 ILE A 15 -2.897 1.651 0.896 1.00 0.00 C ATOM 211 CD1 ILE A 15 0.109 2.036 0.705 1.00 0.00 C ATOM 0 H ILE A 15 -1.493 -1.847 -0.453 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.454 -0.843 2.135 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.906 0.475 -0.554 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.585 0.676 2.188 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.102 -0.091 0.770 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.484 2.588 0.523 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.874 1.479 0.445 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.003 1.707 1.979 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.102 2.100 1.151 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.195 2.086 -0.380 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.503 2.866 1.060 1.00 0.00 H new ATOM 223 N CYS A 16 -4.796 -1.100 1.570 1.00 0.00 N ATOM 224 CA CYS A 16 -6.163 -1.370 1.294 1.00 0.00 C ATOM 225 C CYS A 16 -6.960 -0.100 1.319 1.00 0.00 C ATOM 226 O CYS A 16 -6.792 0.744 2.211 1.00 0.00 O ATOM 227 CB CYS A 16 -6.713 -2.419 2.255 1.00 0.00 C ATOM 228 SG CYS A 16 -5.714 -3.960 2.312 1.00 0.00 S ATOM 0 H CYS A 16 -4.583 -0.930 2.553 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.247 -1.787 0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.763 -1.991 3.256 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.733 -2.668 1.963 1.00 0.00 H new ATOM 233 N THR A 17 -7.772 0.067 0.316 1.00 0.00 N ATOM 234 CA THR A 17 -8.589 1.229 0.193 1.00 0.00 C ATOM 235 C THR A 17 -9.979 0.781 -0.244 1.00 0.00 C ATOM 236 O THR A 17 -10.122 0.025 -1.213 1.00 0.00 O ATOM 237 CB THR A 17 -8.009 2.184 -0.860 1.00 0.00 C ATOM 238 OG1 THR A 17 -6.576 2.276 -0.692 1.00 0.00 O ATOM 239 CG2 THR A 17 -8.609 3.578 -0.717 1.00 0.00 C ATOM 0 H THR A 17 -7.883 -0.606 -0.442 1.00 0.00 H new ATOM 0 HA THR A 17 -8.631 1.753 1.148 1.00 0.00 H new ATOM 0 HB THR A 17 -8.251 1.791 -1.848 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.206 2.884 -1.365 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.183 4.237 -1.474 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.690 3.524 -0.849 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.384 3.971 0.275 1.00 0.00 H new