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 -140:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.814 -2.868 -1.046 1.00 0.00 N ATOM 9 CA ASP A 2 -10.068 -3.529 -2.090 1.00 0.00 C ATOM 10 C ASP A 2 -8.596 -3.362 -1.798 1.00 0.00 C ATOM 11 O ASP A 2 -8.134 -2.248 -1.533 1.00 0.00 O ATOM 12 CB ASP A 2 -10.432 -2.923 -3.443 1.00 0.00 C ATOM 13 CG ASP A 2 -9.745 -3.598 -4.593 1.00 0.00 C ATOM 14 OD1 ASP A 2 -9.887 -4.827 -4.742 1.00 0.00 O ATOM 15 OD2 ASP A 2 -9.065 -2.914 -5.380 1.00 0.00 O ATOM 0 HA ASP A 2 -10.310 -4.591 -2.123 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.511 -2.986 -3.584 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.172 -1.865 -3.442 1.00 0.00 H new ATOM 20 N CYS A 3 -7.860 -4.433 -1.803 1.00 0.00 N ATOM 21 CA CYS A 3 -6.480 -4.359 -1.428 1.00 0.00 C ATOM 22 C CYS A 3 -5.567 -4.130 -2.612 1.00 0.00 C ATOM 23 O CYS A 3 -5.739 -4.713 -3.687 1.00 0.00 O ATOM 24 CB CYS A 3 -6.076 -5.520 -0.539 1.00 0.00 C ATOM 25 SG CYS A 3 -7.093 -5.610 1.001 1.00 0.00 S ATOM 0 H CYS A 3 -8.189 -5.363 -2.061 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.354 -3.467 -0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.178 -6.453 -1.094 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.024 -5.421 -0.272 1.00 0.00 H new ATOM 30 N ARG A 4 -4.629 -3.248 -2.406 1.00 0.00 N ATOM 31 CA ARG A 4 -3.725 -2.769 -3.423 1.00 0.00 C ATOM 32 C ARG A 4 -2.322 -2.829 -2.869 1.00 0.00 C ATOM 33 O ARG A 4 -2.100 -2.457 -1.716 1.00 0.00 O ATOM 34 CB ARG A 4 -4.042 -1.303 -3.713 1.00 0.00 C ATOM 35 CG ARG A 4 -5.463 -1.018 -4.171 1.00 0.00 C ATOM 36 CD ARG A 4 -5.718 0.474 -4.197 1.00 0.00 C ATOM 37 NE ARG A 4 -4.752 1.184 -5.043 1.00 0.00 N ATOM 38 CZ ARG A 4 -4.117 2.312 -4.704 1.00 0.00 C ATOM 39 NH1 ARG A 4 -4.337 2.880 -3.513 1.00 0.00 N ATOM 40 NH2 ARG A 4 -3.260 2.865 -5.556 1.00 0.00 N ATOM 0 H ARG A 4 -4.464 -2.825 -1.492 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.822 -3.371 -4.326 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.846 -0.722 -2.812 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.354 -0.945 -4.479 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -5.623 -1.438 -5.164 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.172 -1.503 -3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.727 0.663 -4.563 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -5.668 0.868 -3.182 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.549 0.787 -5.960 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -4.992 2.453 -2.858 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.850 3.740 -3.260 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -3.089 2.430 -6.463 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.773 3.725 -5.303 1.00 0.00 H new ATOM 54 N CYS A 5 -1.387 -3.265 -3.637 1.00 0.00 N ATOM 55 CA CYS A 5 -0.053 -3.312 -3.139 1.00 0.00 C ATOM 56 C CYS A 5 0.803 -2.258 -3.772 1.00 0.00 C ATOM 57 O CYS A 5 0.830 -2.097 -4.992 1.00 0.00 O ATOM 58 CB CYS A 5 0.567 -4.685 -3.267 1.00 0.00 C ATOM 59 SG CYS A 5 -0.382 -6.015 -2.436 1.00 0.00 S ATOM 0 H CYS A 5 -1.513 -3.589 -4.596 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.109 -3.098 -2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.666 -4.930 -4.324 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.574 -4.657 -2.851 1.00 0.00 H new ATOM 64 N LEU A 6 1.456 -1.529 -2.937 1.00 0.00 N ATOM 65 CA LEU A 6 2.342 -0.456 -3.345 1.00 0.00 C ATOM 66 C LEU A 6 3.748 -0.864 -3.000 1.00 0.00 C ATOM 67 O LEU A 6 3.967 -1.485 -1.963 1.00 0.00 O ATOM 68 CB LEU A 6 1.984 0.878 -2.640 1.00 0.00 C ATOM 69 CG LEU A 6 0.753 1.682 -3.153 1.00 0.00 C ATOM 70 CD1 LEU A 6 -0.540 0.879 -3.115 1.00 0.00 C ATOM 71 CD2 LEU A 6 0.592 2.954 -2.343 1.00 0.00 C ATOM 0 H LEU A 6 1.399 -1.651 -1.926 1.00 0.00 H new ATOM 0 HA LEU A 6 2.239 -0.288 -4.417 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.822 0.662 -1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.855 1.530 -2.702 1.00 0.00 H new ATOM 0 HG LEU A 6 0.947 1.923 -4.198 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.361 1.494 -3.485 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.438 -0.006 -3.743 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.749 0.573 -2.090 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.271 3.511 -2.708 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.443 2.701 -1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.488 3.566 -2.445 1.00 0.00 H new ATOM 83 N CYS A 7 4.691 -0.568 -3.831 1.00 0.00 N ATOM 84 CA CYS A 7 6.032 -0.986 -3.545 1.00 0.00 C ATOM 85 C CYS A 7 6.944 0.200 -3.317 1.00 0.00 C ATOM 86 O CYS A 7 6.918 1.181 -4.068 1.00 0.00 O ATOM 87 CB CYS A 7 6.571 -1.937 -4.617 1.00 0.00 C ATOM 88 SG CYS A 7 5.585 -3.474 -4.831 1.00 0.00 S ATOM 0 H CYS A 7 4.568 -0.048 -4.700 1.00 0.00 H new ATOM 0 HA CYS A 7 6.008 -1.551 -2.613 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.609 -1.408 -5.569 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.595 -2.209 -4.363 1.00 0.00 H new ATOM 93 N ARG A 8 7.708 0.134 -2.253 1.00 0.00 N ATOM 94 CA ARG A 8 8.617 1.183 -1.878 1.00 0.00 C ATOM 95 C ARG A 8 9.991 0.585 -1.642 1.00 0.00 C ATOM 96 O ARG A 8 10.158 -0.266 -0.760 1.00 0.00 O ATOM 97 CB ARG A 8 8.137 1.896 -0.595 1.00 0.00 C ATOM 98 CG ARG A 8 6.746 2.515 -0.690 1.00 0.00 C ATOM 99 CD ARG A 8 6.673 3.524 -1.813 1.00 0.00 C ATOM 100 NE ARG A 8 5.330 4.077 -1.985 1.00 0.00 N ATOM 101 CZ ARG A 8 4.649 4.058 -3.143 1.00 0.00 C ATOM 102 NH1 ARG A 8 5.109 3.358 -4.179 1.00 0.00 N ATOM 103 NH2 ARG A 8 3.489 4.691 -3.251 1.00 0.00 N ATOM 0 H ARG A 8 7.713 -0.663 -1.616 1.00 0.00 H new ATOM 0 HA ARG A 8 8.658 1.917 -2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.145 1.180 0.227 1.00 0.00 H new ATOM 0 HB3 ARG A 8 8.852 2.679 -0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.006 1.731 -0.853 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.495 2.999 0.254 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.373 4.335 -1.614 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.989 3.051 -2.743 1.00 0.00 H new ATOM 0 HE ARG A 8 4.882 4.504 -1.174 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.980 2.835 -4.094 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.590 3.345 -5.057 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.108 5.197 -2.452 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.978 4.672 -4.133 1.00 0.00 H new ATOM 117 N ARG A 9 10.956 0.977 -2.469 1.00 0.00 N ATOM 118 CA ARG A 9 12.368 0.541 -2.355 1.00 0.00 C ATOM 119 C ARG A 9 12.520 -0.963 -2.598 1.00 0.00 C ATOM 120 O ARG A 9 13.513 -1.580 -2.202 1.00 0.00 O ATOM 121 CB ARG A 9 12.944 0.909 -0.986 1.00 0.00 C ATOM 122 CG ARG A 9 12.962 2.399 -0.686 1.00 0.00 C ATOM 123 CD ARG A 9 13.424 2.653 0.735 1.00 0.00 C ATOM 124 NE ARG A 9 14.777 2.135 0.981 1.00 0.00 N ATOM 125 CZ ARG A 9 15.246 1.774 2.180 1.00 0.00 C ATOM 126 NH1 ARG A 9 14.477 1.873 3.260 1.00 0.00 N ATOM 127 NH2 ARG A 9 16.485 1.318 2.299 1.00 0.00 N ATOM 0 H ARG A 9 10.791 1.613 -3.249 1.00 0.00 H new ATOM 0 HA ARG A 9 12.928 1.066 -3.129 1.00 0.00 H new ATOM 0 HB2 ARG A 9 12.363 0.404 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.962 0.526 -0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 9 13.625 2.908 -1.386 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.965 2.816 -0.830 1.00 0.00 H new ATOM 0 HD2 ARG A 9 13.405 3.724 0.935 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.726 2.187 1.431 1.00 0.00 H new ATOM 0 HE ARG A 9 15.403 2.044 0.180 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.524 2.226 3.177 1.00 0.00 H new ATOM 0 HH12 ARG A 9 14.840 1.596 4.172 1.00 0.00 H new ATOM 0 HH21 ARG A 9 17.082 1.242 1.475 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.842 1.043 3.214 1.00 0.00 H new ATOM 141 N GLY A 10 11.537 -1.541 -3.238 1.00 0.00 N ATOM 142 CA GLY A 10 11.565 -2.956 -3.524 1.00 0.00 C ATOM 143 C GLY A 10 10.817 -3.763 -2.487 1.00 0.00 C ATOM 144 O GLY A 10 10.617 -4.967 -2.648 1.00 0.00 O ATOM 0 H GLY A 10 10.705 -1.055 -3.572 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.128 -3.135 -4.506 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.600 -3.295 -3.569 1.00 0.00 H new ATOM 148 N ASP A 11 10.426 -3.111 -1.414 1.00 0.00 N ATOM 149 CA ASP A 11 9.641 -3.750 -0.382 1.00 0.00 C ATOM 150 C ASP A 11 8.215 -3.377 -0.618 1.00 0.00 C ATOM 151 O ASP A 11 7.902 -2.197 -0.790 1.00 0.00 O ATOM 152 CB ASP A 11 10.081 -3.315 1.021 1.00 0.00 C ATOM 153 CG ASP A 11 9.234 -3.937 2.122 1.00 0.00 C ATOM 154 OD1 ASP A 11 9.328 -5.170 2.339 1.00 0.00 O ATOM 155 OD2 ASP A 11 8.490 -3.207 2.811 1.00 0.00 O ATOM 0 H ASP A 11 10.641 -2.131 -1.233 1.00 0.00 H new ATOM 0 HA ASP A 11 9.780 -4.830 -0.430 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.125 -3.591 1.172 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.024 -2.229 1.095 1.00 0.00 H new ATOM 160 N CYS A 12 7.355 -4.328 -0.676 1.00 0.00 N ATOM 161 CA CYS A 12 6.006 -4.014 -0.992 1.00 0.00 C ATOM 162 C CYS A 12 5.126 -4.027 0.213 1.00 0.00 C ATOM 163 O CYS A 12 5.262 -4.865 1.111 1.00 0.00 O ATOM 164 CB CYS A 12 5.469 -4.885 -2.106 1.00 0.00 C ATOM 165 SG CYS A 12 6.497 -4.843 -3.625 1.00 0.00 S ATOM 0 H CYS A 12 7.554 -5.315 -0.512 1.00 0.00 H new ATOM 0 HA CYS A 12 6.000 -2.990 -1.365 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.400 -5.913 -1.752 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.457 -4.564 -2.352 1.00 0.00 H new ATOM 170 N ARG A 13 4.262 -3.079 0.254 1.00 0.00 N ATOM 171 CA ARG A 13 3.321 -2.945 1.325 1.00 0.00 C ATOM 172 C ARG A 13 1.928 -2.946 0.736 1.00 0.00 C ATOM 173 O ARG A 13 1.658 -2.241 -0.243 1.00 0.00 O ATOM 174 CB ARG A 13 3.559 -1.647 2.116 1.00 0.00 C ATOM 175 CG ARG A 13 2.762 -1.580 3.415 1.00 0.00 C ATOM 176 CD ARG A 13 3.260 -2.620 4.422 1.00 0.00 C ATOM 177 NE ARG A 13 4.569 -2.260 4.983 1.00 0.00 N ATOM 178 CZ ARG A 13 5.760 -2.822 4.702 1.00 0.00 C ATOM 179 NH1 ARG A 13 5.891 -3.715 3.723 1.00 0.00 N ATOM 180 NH2 ARG A 13 6.830 -2.450 5.389 1.00 0.00 N ATOM 0 H ARG A 13 4.181 -2.359 -0.463 1.00 0.00 H new ATOM 0 HA ARG A 13 3.442 -3.778 2.018 1.00 0.00 H new ATOM 0 HB2 ARG A 13 4.621 -1.558 2.344 1.00 0.00 H new ATOM 0 HB3 ARG A 13 3.294 -0.794 1.491 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.847 -0.582 3.846 1.00 0.00 H new ATOM 0 HG3 ARG A 13 1.706 -1.748 3.206 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.534 -2.719 5.229 1.00 0.00 H new ATOM 0 HD3 ARG A 13 3.330 -3.592 3.935 1.00 0.00 H new ATOM 0 HE ARG A 13 4.577 -1.499 5.662 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.079 -3.986 3.168 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.803 -4.128 3.528 1.00 0.00 H new ATOM 0 HH21 ARG A 13 6.746 -1.745 6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 13 7.738 -2.868 5.185 1.00 0.00 H new ATOM 194 N CYS A 14 1.065 -3.731 1.279 1.00 0.00 N ATOM 195 CA CYS A 14 -0.259 -3.797 0.763 1.00 0.00 C ATOM 196 C CYS A 14 -1.220 -3.075 1.664 1.00 0.00 C ATOM 197 O CYS A 14 -1.330 -3.371 2.860 1.00 0.00 O ATOM 198 CB CYS A 14 -0.686 -5.240 0.511 1.00 0.00 C ATOM 199 SG CYS A 14 0.452 -6.159 -0.590 1.00 0.00 S ATOM 0 H CYS A 14 1.250 -4.336 2.079 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.273 -3.290 -0.202 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.755 -5.762 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.684 -5.244 0.073 1.00 0.00 H new ATOM 204 N ILE A 15 -1.866 -2.101 1.106 1.00 0.00 N ATOM 205 CA ILE A 15 -2.838 -1.336 1.790 1.00 0.00 C ATOM 206 C ILE A 15 -4.191 -1.701 1.235 1.00 0.00 C ATOM 207 O ILE A 15 -4.277 -2.371 0.200 1.00 0.00 O ATOM 208 CB ILE A 15 -2.597 0.171 1.603 1.00 0.00 C ATOM 209 CG1 ILE A 15 -2.604 0.563 0.114 1.00 0.00 C ATOM 210 CG2 ILE A 15 -1.303 0.604 2.291 1.00 0.00 C ATOM 211 CD1 ILE A 15 -2.482 2.053 -0.132 1.00 0.00 C ATOM 0 H ILE A 15 -1.723 -1.815 0.137 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.780 -1.552 2.857 1.00 0.00 H new ATOM 0 HB ILE A 15 -3.421 0.703 2.078 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.782 0.054 -0.389 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.527 0.204 -0.341 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.154 1.674 2.145 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.368 0.389 3.358 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -0.463 0.059 1.862 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.495 2.247 -1.205 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -3.318 2.569 0.340 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.546 2.416 0.291 1.00 0.00 H new ATOM 223 N CYS A 16 -5.224 -1.305 1.883 1.00 0.00 N ATOM 224 CA CYS A 16 -6.530 -1.609 1.393 1.00 0.00 C ATOM 225 C CYS A 16 -7.355 -0.350 1.335 1.00 0.00 C ATOM 226 O CYS A 16 -7.449 0.390 2.314 1.00 0.00 O ATOM 227 CB CYS A 16 -7.197 -2.735 2.201 1.00 0.00 C ATOM 228 SG CYS A 16 -6.211 -4.295 2.303 1.00 0.00 S ATOM 0 H CYS A 16 -5.198 -0.771 2.752 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.449 -1.996 0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.389 -2.375 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.165 -2.961 1.754 1.00 0.00 H new ATOM 233 N THR A 17 -7.896 -0.089 0.175 1.00 0.00 N ATOM 234 CA THR A 17 -8.646 1.096 -0.081 1.00 0.00 C ATOM 235 C THR A 17 -10.033 0.683 -0.572 1.00 0.00 C ATOM 236 O THR A 17 -10.148 -0.130 -1.480 1.00 0.00 O ATOM 237 CB THR A 17 -7.947 1.899 -1.187 1.00 0.00 C ATOM 238 OG1 THR A 17 -6.514 1.910 -0.955 1.00 0.00 O ATOM 239 CG2 THR A 17 -8.447 3.332 -1.220 1.00 0.00 C ATOM 0 H THR A 17 -7.822 -0.711 -0.630 1.00 0.00 H new ATOM 0 HA THR A 17 -8.723 1.702 0.822 1.00 0.00 H new ATOM 0 HB THR A 17 -8.172 1.423 -2.141 1.00 0.00 H new ATOM 0 HG1 THR A 17 -6.156 2.798 -1.163 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.935 3.878 -2.013 1.00 0.00 H new ATOM 0 HG22 THR A 17 -9.520 3.339 -1.410 1.00 0.00 H new ATOM 0 HG23 THR A 17 -8.245 3.810 -0.261 1.00 0.00 H new