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=-0.00498 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.751 -2.695 -1.098 1.00 0.00 N ATOM 9 CA ASP A 2 -9.966 -3.443 -2.040 1.00 0.00 C ATOM 10 C ASP A 2 -8.522 -3.278 -1.747 1.00 0.00 C ATOM 11 O ASP A 2 -8.012 -2.139 -1.635 1.00 0.00 O ATOM 12 CB ASP A 2 -10.269 -3.056 -3.481 1.00 0.00 C ATOM 13 CG ASP A 2 -11.582 -3.612 -3.978 1.00 0.00 C ATOM 14 OD1 ASP A 2 -11.636 -4.793 -4.335 1.00 0.00 O ATOM 15 OD2 ASP A 2 -12.580 -2.866 -4.019 1.00 0.00 O ATOM 0 HA ASP A 2 -10.237 -4.493 -1.930 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -10.287 -1.969 -3.563 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -9.464 -3.411 -4.124 1.00 0.00 H new ATOM 20 N CYS A 3 -7.852 -4.368 -1.599 1.00 0.00 N ATOM 21 CA CYS A 3 -6.472 -4.341 -1.278 1.00 0.00 C ATOM 22 C CYS A 3 -5.637 -4.264 -2.516 1.00 0.00 C ATOM 23 O CYS A 3 -5.840 -5.009 -3.493 1.00 0.00 O ATOM 24 CB CYS A 3 -6.090 -5.475 -0.357 1.00 0.00 C ATOM 25 SG CYS A 3 -7.122 -5.538 1.163 1.00 0.00 S ATOM 0 H CYS A 3 -8.248 -5.303 -1.698 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.266 -3.431 -0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.183 -6.419 -0.893 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.042 -5.371 -0.075 1.00 0.00 H new ATOM 30 N ARG A 4 -4.745 -3.327 -2.495 1.00 0.00 N ATOM 31 CA ARG A 4 -3.912 -3.006 -3.620 1.00 0.00 C ATOM 32 C ARG A 4 -2.464 -2.940 -3.157 1.00 0.00 C ATOM 33 O ARG A 4 -2.175 -2.462 -2.059 1.00 0.00 O ATOM 34 CB ARG A 4 -4.409 -1.692 -4.254 1.00 0.00 C ATOM 35 CG ARG A 4 -4.383 -0.478 -3.325 1.00 0.00 C ATOM 36 CD ARG A 4 -5.291 0.634 -3.836 1.00 0.00 C ATOM 37 NE ARG A 4 -6.733 0.292 -3.674 1.00 0.00 N ATOM 38 CZ ARG A 4 -7.757 0.917 -4.297 1.00 0.00 C ATOM 39 NH1 ARG A 4 -7.522 1.814 -5.251 1.00 0.00 N ATOM 40 NH2 ARG A 4 -9.019 0.628 -3.965 1.00 0.00 N ATOM 0 H ARG A 4 -4.567 -2.746 -1.676 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.968 -3.774 -4.392 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.797 -1.474 -5.130 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.430 -1.839 -4.607 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.698 -0.776 -2.325 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.362 -0.106 -3.239 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.074 1.556 -3.297 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.078 0.822 -4.888 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.965 -0.475 -3.043 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.563 2.035 -5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -8.301 2.280 -5.716 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.210 -0.065 -3.241 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -9.791 1.100 -4.436 1.00 0.00 H new ATOM 54 N CYS A 5 -1.572 -3.444 -3.942 1.00 0.00 N ATOM 55 CA CYS A 5 -0.216 -3.541 -3.503 1.00 0.00 C ATOM 56 C CYS A 5 0.670 -2.497 -4.104 1.00 0.00 C ATOM 57 O CYS A 5 0.734 -2.315 -5.326 1.00 0.00 O ATOM 58 CB CYS A 5 0.328 -4.932 -3.706 1.00 0.00 C ATOM 59 SG CYS A 5 -0.734 -6.240 -2.976 1.00 0.00 S ATOM 0 H CYS A 5 -1.752 -3.793 -4.883 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.221 -3.342 -2.431 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.440 -5.119 -4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.323 -4.994 -3.265 1.00 0.00 H new ATOM 64 N LEU A 6 1.335 -1.809 -3.236 1.00 0.00 N ATOM 65 CA LEU A 6 2.255 -0.752 -3.600 1.00 0.00 C ATOM 66 C LEU A 6 3.609 -1.064 -3.014 1.00 0.00 C ATOM 67 O LEU A 6 3.709 -1.552 -1.885 1.00 0.00 O ATOM 68 CB LEU A 6 1.778 0.653 -3.130 1.00 0.00 C ATOM 69 CG LEU A 6 0.570 1.308 -3.859 1.00 0.00 C ATOM 70 CD1 LEU A 6 0.792 1.385 -5.361 1.00 0.00 C ATOM 71 CD2 LEU A 6 -0.750 0.628 -3.535 1.00 0.00 C ATOM 0 H LEU A 6 1.261 -1.959 -2.230 1.00 0.00 H new ATOM 0 HA LEU A 6 2.306 -0.712 -4.688 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.527 0.581 -2.072 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.624 1.335 -3.212 1.00 0.00 H new ATOM 0 HG LEU A 6 0.503 2.327 -3.478 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.074 1.848 -5.834 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.681 1.982 -5.567 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.929 0.380 -5.761 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.557 1.127 -4.071 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.705 -0.418 -3.839 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.936 0.687 -2.463 1.00 0.00 H new ATOM 83 N CYS A 7 4.638 -0.829 -3.760 1.00 0.00 N ATOM 84 CA CYS A 7 5.955 -1.134 -3.286 1.00 0.00 C ATOM 85 C CYS A 7 6.815 0.112 -3.314 1.00 0.00 C ATOM 86 O CYS A 7 6.714 0.917 -4.237 1.00 0.00 O ATOM 87 CB CYS A 7 6.589 -2.234 -4.136 1.00 0.00 C ATOM 88 SG CYS A 7 5.589 -3.767 -4.283 1.00 0.00 S ATOM 0 H CYS A 7 4.597 -0.428 -4.697 1.00 0.00 H new ATOM 0 HA CYS A 7 5.883 -1.492 -2.259 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.774 -1.840 -5.136 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.559 -2.489 -3.710 1.00 0.00 H new ATOM 93 N ARG A 8 7.614 0.298 -2.294 1.00 0.00 N ATOM 94 CA ARG A 8 8.531 1.414 -2.237 1.00 0.00 C ATOM 95 C ARG A 8 9.880 0.870 -1.843 1.00 0.00 C ATOM 96 O ARG A 8 9.963 0.108 -0.893 1.00 0.00 O ATOM 97 CB ARG A 8 8.123 2.496 -1.199 1.00 0.00 C ATOM 98 CG ARG A 8 6.748 3.163 -1.365 1.00 0.00 C ATOM 99 CD ARG A 8 5.611 2.270 -0.900 1.00 0.00 C ATOM 100 NE ARG A 8 4.312 2.944 -0.950 1.00 0.00 N ATOM 101 CZ ARG A 8 3.272 2.648 -0.165 1.00 0.00 C ATOM 102 NH1 ARG A 8 3.367 1.659 0.721 1.00 0.00 N ATOM 103 NH2 ARG A 8 2.138 3.340 -0.274 1.00 0.00 N ATOM 0 H ARG A 8 7.649 -0.316 -1.481 1.00 0.00 H new ATOM 0 HA ARG A 8 8.533 1.894 -3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.158 2.041 -0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.880 3.280 -1.216 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.729 4.095 -0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.597 3.422 -2.413 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.577 1.376 -1.523 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.806 1.940 0.120 1.00 0.00 H new ATOM 0 HE ARG A 8 4.193 3.693 -1.632 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.234 1.127 0.801 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.573 1.433 1.320 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.065 4.095 -0.956 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.344 3.115 0.325 1.00 0.00 H new ATOM 117 N ARG A 9 10.928 1.220 -2.594 1.00 0.00 N ATOM 118 CA ARG A 9 12.328 0.788 -2.310 1.00 0.00 C ATOM 119 C ARG A 9 12.517 -0.727 -2.466 1.00 0.00 C ATOM 120 O ARG A 9 13.540 -1.272 -2.068 1.00 0.00 O ATOM 121 CB ARG A 9 12.756 1.195 -0.886 1.00 0.00 C ATOM 122 CG ARG A 9 12.772 2.681 -0.621 1.00 0.00 C ATOM 123 CD ARG A 9 13.048 2.958 0.845 1.00 0.00 C ATOM 124 NE ARG A 9 11.944 2.506 1.714 1.00 0.00 N ATOM 125 CZ ARG A 9 11.951 2.543 3.055 1.00 0.00 C ATOM 126 NH1 ARG A 9 13.043 2.908 3.710 1.00 0.00 N ATOM 127 NH2 ARG A 9 10.864 2.196 3.736 1.00 0.00 N ATOM 0 H ARG A 9 10.845 1.812 -3.421 1.00 0.00 H new ATOM 0 HA ARG A 9 12.954 1.293 -3.046 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.082 0.722 -0.172 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.753 0.797 -0.696 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.535 3.158 -1.237 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.814 3.117 -0.905 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.970 2.457 1.141 1.00 0.00 H new ATOM 0 HD3 ARG A 9 13.206 4.027 0.988 1.00 0.00 H new ATOM 0 HE ARG A 9 11.109 2.136 1.259 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.885 3.163 3.195 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.041 2.934 4.730 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.023 1.901 3.239 1.00 0.00 H new ATOM 0 HH22 ARG A 9 10.870 2.224 4.756 1.00 0.00 H new ATOM 141 N GLY A 10 11.544 -1.390 -3.048 1.00 0.00 N ATOM 142 CA GLY A 10 11.591 -2.833 -3.160 1.00 0.00 C ATOM 143 C GLY A 10 10.760 -3.486 -2.071 1.00 0.00 C ATOM 144 O GLY A 10 10.433 -4.674 -2.140 1.00 0.00 O ATOM 0 H GLY A 10 10.713 -0.957 -3.450 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.221 -3.138 -4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.624 -3.174 -3.089 1.00 0.00 H new ATOM 148 N ASP A 11 10.395 -2.691 -1.086 1.00 0.00 N ATOM 149 CA ASP A 11 9.589 -3.134 0.037 1.00 0.00 C ATOM 150 C ASP A 11 8.125 -3.013 -0.310 1.00 0.00 C ATOM 151 O ASP A 11 7.613 -1.904 -0.537 1.00 0.00 O ATOM 152 CB ASP A 11 9.916 -2.308 1.283 1.00 0.00 C ATOM 153 CG ASP A 11 8.938 -2.512 2.417 1.00 0.00 C ATOM 154 OD1 ASP A 11 8.950 -3.582 3.051 1.00 0.00 O ATOM 155 OD2 ASP A 11 8.157 -1.584 2.717 1.00 0.00 O ATOM 0 H ASP A 11 10.653 -1.705 -1.041 1.00 0.00 H new ATOM 0 HA ASP A 11 9.816 -4.178 0.251 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.918 -2.566 1.627 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.933 -1.252 1.014 1.00 0.00 H new ATOM 160 N CYS A 12 7.459 -4.122 -0.383 1.00 0.00 N ATOM 161 CA CYS A 12 6.079 -4.125 -0.765 1.00 0.00 C ATOM 162 C CYS A 12 5.157 -4.139 0.392 1.00 0.00 C ATOM 163 O CYS A 12 5.428 -4.750 1.427 1.00 0.00 O ATOM 164 CB CYS A 12 5.763 -5.262 -1.686 1.00 0.00 C ATOM 165 SG CYS A 12 6.643 -5.167 -3.258 1.00 0.00 S ATOM 0 H CYS A 12 7.850 -5.043 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 12 5.921 -3.186 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.013 -6.201 -1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.690 -5.279 -1.878 1.00 0.00 H new ATOM 170 N ARG A 13 4.087 -3.445 0.219 1.00 0.00 N ATOM 171 CA ARG A 13 3.036 -3.395 1.192 1.00 0.00 C ATOM 172 C ARG A 13 1.705 -3.408 0.487 1.00 0.00 C ATOM 173 O ARG A 13 1.503 -2.684 -0.494 1.00 0.00 O ATOM 174 CB ARG A 13 3.156 -2.139 2.052 1.00 0.00 C ATOM 175 CG ARG A 13 2.047 -1.994 3.069 1.00 0.00 C ATOM 176 CD ARG A 13 2.195 -0.729 3.873 1.00 0.00 C ATOM 177 NE ARG A 13 1.052 -0.538 4.753 1.00 0.00 N ATOM 178 CZ ARG A 13 0.799 0.546 5.475 1.00 0.00 C ATOM 179 NH1 ARG A 13 1.644 1.572 5.462 1.00 0.00 N ATOM 180 NH2 ARG A 13 -0.309 0.599 6.211 1.00 0.00 N ATOM 0 H ARG A 13 3.908 -2.884 -0.614 1.00 0.00 H new ATOM 0 HA ARG A 13 3.116 -4.265 1.844 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.114 -2.155 2.571 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.159 -1.263 1.403 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.083 -1.992 2.560 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.052 -2.854 3.739 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.110 -0.773 4.463 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.289 0.125 3.202 1.00 0.00 H new ATOM 0 HE ARG A 13 0.385 -1.307 4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.491 1.528 4.895 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.445 2.403 6.019 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.956 -0.190 6.217 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -0.511 1.428 6.769 1.00 0.00 H new ATOM 194 N CYS A 14 0.816 -4.232 0.924 1.00 0.00 N ATOM 195 CA CYS A 14 -0.483 -4.223 0.352 1.00 0.00 C ATOM 196 C CYS A 14 -1.419 -3.427 1.231 1.00 0.00 C ATOM 197 O CYS A 14 -1.744 -3.825 2.350 1.00 0.00 O ATOM 198 CB CYS A 14 -0.996 -5.628 0.043 1.00 0.00 C ATOM 199 SG CYS A 14 0.065 -6.569 -1.131 1.00 0.00 S ATOM 0 H CYS A 14 0.963 -4.914 1.668 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.433 -3.728 -0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.075 -6.188 0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.002 -5.554 -0.371 1.00 0.00 H new ATOM 204 N ILE A 15 -1.820 -2.298 0.741 1.00 0.00 N ATOM 205 CA ILE A 15 -2.650 -1.404 1.490 1.00 0.00 C ATOM 206 C ILE A 15 -4.072 -1.529 0.996 1.00 0.00 C ATOM 207 O ILE A 15 -4.327 -1.663 -0.213 1.00 0.00 O ATOM 208 CB ILE A 15 -2.136 0.077 1.399 1.00 0.00 C ATOM 209 CG1 ILE A 15 -3.029 1.052 2.186 1.00 0.00 C ATOM 210 CG2 ILE A 15 -1.981 0.534 -0.042 1.00 0.00 C ATOM 211 CD1 ILE A 15 -3.043 0.809 3.682 1.00 0.00 C ATOM 0 H ILE A 15 -1.581 -1.967 -0.194 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.610 -1.678 2.544 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.150 0.088 1.863 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.690 2.071 1.997 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.049 0.980 1.808 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.624 1.564 -0.061 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.263 -0.109 -0.552 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.945 0.475 -0.548 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.695 1.538 4.163 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.411 -0.197 3.884 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.032 0.911 4.077 1.00 0.00 H new ATOM 223 N CYS A 16 -4.986 -1.560 1.895 1.00 0.00 N ATOM 224 CA CYS A 16 -6.339 -1.693 1.521 1.00 0.00 C ATOM 225 C CYS A 16 -7.003 -0.348 1.497 1.00 0.00 C ATOM 226 O CYS A 16 -6.776 0.487 2.365 1.00 0.00 O ATOM 227 CB CYS A 16 -7.050 -2.712 2.395 1.00 0.00 C ATOM 228 SG CYS A 16 -6.167 -4.319 2.488 1.00 0.00 S ATOM 0 H CYS A 16 -4.817 -1.495 2.899 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.399 -2.087 0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.160 -2.306 3.400 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.055 -2.878 2.006 1.00 0.00 H new ATOM 233 N THR A 17 -7.738 -0.102 0.452 1.00 0.00 N ATOM 234 CA THR A 17 -8.410 1.147 0.288 1.00 0.00 C ATOM 235 C THR A 17 -9.759 0.851 -0.332 1.00 0.00 C ATOM 236 O THR A 17 -9.841 0.065 -1.287 1.00 0.00 O ATOM 237 CB THR A 17 -7.602 2.080 -0.641 1.00 0.00 C ATOM 238 OG1 THR A 17 -6.202 2.052 -0.264 1.00 0.00 O ATOM 239 CG2 THR A 17 -8.104 3.512 -0.524 1.00 0.00 C ATOM 0 H THR A 17 -7.886 -0.764 -0.309 1.00 0.00 H new ATOM 0 HA THR A 17 -8.520 1.648 1.250 1.00 0.00 H new ATOM 0 HB THR A 17 -7.725 1.733 -1.667 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.692 2.643 -0.856 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.524 4.156 -1.185 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.156 3.553 -0.808 1.00 0.00 H new ATOM 0 HG23 THR A 17 -7.993 3.854 0.505 1.00 0.00 H new