USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 0 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 13 SER OG : rot 91:sc= 1.12 USER MOD Single : A 18 LYS NZ :NH3+ -167:sc= -0.137 (180deg=-0.575) USER MOD Single : A 20 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.768 10.221 0.896 1.00 0.00 N ATOM 47 CA GLU A 7 1.661 8.787 1.327 1.00 0.00 C ATOM 48 C GLU A 7 0.800 7.934 0.320 1.00 0.00 C ATOM 49 O GLU A 7 0.359 6.830 0.646 1.00 0.00 O ATOM 50 CB GLU A 7 1.135 8.815 2.803 1.00 0.00 C ATOM 51 CG GLU A 7 1.949 9.723 3.785 1.00 0.00 C ATOM 52 CD GLU A 7 2.035 9.299 5.239 1.00 0.00 C ATOM 53 OE1 GLU A 7 0.986 9.376 5.910 1.00 0.00 O ATOM 54 OE2 GLU A 7 3.111 8.887 5.723 1.00 0.00 O ATOM 0 HA GLU A 7 2.623 8.275 1.308 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.099 9.153 2.796 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.135 7.796 3.191 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.965 9.804 3.400 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.515 10.722 3.753 1.00 0.00 H new ATOM 55 N PHE A 8 0.499 8.476 -0.884 1.00 0.00 N ATOM 56 CA PHE A 8 -0.268 7.761 -1.963 1.00 0.00 C ATOM 57 C PHE A 8 0.575 6.645 -2.689 1.00 0.00 C ATOM 58 O PHE A 8 0.022 5.710 -3.271 1.00 0.00 O ATOM 59 CB PHE A 8 -0.814 8.759 -3.040 1.00 0.00 C ATOM 60 CG PHE A 8 -2.027 8.290 -3.871 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.326 8.429 -3.377 1.00 0.00 C ATOM 62 CD2 PHE A 8 -1.827 7.654 -5.105 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.412 7.935 -4.095 1.00 0.00 C ATOM 64 CE2 PHE A 8 -2.916 7.161 -5.822 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.204 7.303 -5.321 1.00 0.00 C ATOM 0 H PHE A 8 0.776 9.422 -1.147 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.099 7.279 -1.448 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.085 9.687 -2.537 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.002 8.995 -3.728 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.489 8.923 -2.431 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -0.828 7.546 -5.500 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.413 8.041 -3.704 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -2.758 6.667 -6.769 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.045 6.923 -5.882 1.00 0.00 H new ATOM 66 N GLY A 9 1.916 6.792 -2.717 1.00 0.00 N ATOM 67 CA GLY A 9 2.857 5.679 -3.093 1.00 0.00 C ATOM 68 C GLY A 9 3.093 4.659 -1.907 1.00 0.00 C ATOM 69 O GLY A 9 3.205 3.446 -2.094 1.00 0.00 O ATOM 0 H GLY A 9 2.387 7.667 -2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.456 5.144 -3.954 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.813 6.104 -3.399 1.00 0.00 H new ATOM 70 N VAL A 10 3.104 5.172 -0.657 1.00 0.00 N ATOM 71 CA VAL A 10 2.848 4.377 0.594 1.00 0.00 C ATOM 72 C VAL A 10 1.504 3.550 0.488 1.00 0.00 C ATOM 73 O VAL A 10 1.406 2.438 1.013 1.00 0.00 O ATOM 74 CB VAL A 10 2.889 5.324 1.858 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.223 4.635 3.203 1.00 0.00 C ATOM 76 CG2 VAL A 10 3.970 6.452 1.716 1.00 0.00 C ATOM 0 H VAL A 10 3.291 6.157 -0.472 1.00 0.00 H new ATOM 0 HA VAL A 10 3.643 3.641 0.714 1.00 0.00 H new ATOM 0 HB VAL A 10 1.867 5.702 1.883 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.224 5.377 4.001 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.474 3.873 3.417 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.206 4.169 3.139 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.962 7.078 2.608 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.955 6.000 1.599 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.746 7.063 0.842 1.00 0.00 H new ATOM 77 N VAL A 11 0.497 4.067 -0.245 1.00 0.00 N ATOM 78 CA VAL A 11 -0.861 3.455 -0.397 1.00 0.00 C ATOM 79 C VAL A 11 -0.821 2.247 -1.403 1.00 0.00 C ATOM 80 O VAL A 11 -1.164 1.110 -1.073 1.00 0.00 O ATOM 81 CB VAL A 11 -1.974 4.529 -0.822 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.386 3.885 -0.861 1.00 0.00 C ATOM 83 CG2 VAL A 11 -2.073 5.665 0.224 1.00 0.00 C ATOM 0 H VAL A 11 0.596 4.940 -0.763 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.152 3.077 0.583 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.675 4.903 -1.801 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.120 4.636 -1.152 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.394 3.070 -1.585 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.636 3.496 0.126 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.834 6.380 -0.087 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.344 5.245 1.193 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.111 6.171 0.304 1.00 0.00 H new ATOM 84 N LEU A 12 -0.498 2.526 -2.687 1.00 0.00 N ATOM 85 CA LEU A 12 -0.499 1.522 -3.803 1.00 0.00 C ATOM 86 C LEU A 12 0.653 0.463 -3.696 1.00 0.00 C ATOM 87 O LEU A 12 0.594 -0.659 -4.200 1.00 0.00 O ATOM 88 CB LEU A 12 -0.400 2.280 -5.181 1.00 0.00 C ATOM 89 CG LEU A 12 -1.404 3.459 -5.286 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.695 3.812 -6.741 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.806 3.033 -4.663 1.00 0.00 C ATOM 0 H LEU A 12 -0.225 3.460 -2.992 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.434 0.966 -3.729 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.614 2.658 -5.312 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.585 1.576 -5.993 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.954 4.302 -4.762 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.401 4.641 -6.780 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.769 4.101 -7.238 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.123 2.947 -7.247 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.506 3.865 -4.740 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.201 2.175 -5.208 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.672 2.767 -3.614 1.00 0.00 H new ATOM 92 N SER A 13 1.803 0.873 -3.093 1.00 0.00 N ATOM 93 CA SER A 13 2.844 -0.069 -2.567 1.00 0.00 C ATOM 94 C SER A 13 2.433 -0.822 -1.239 1.00 0.00 C ATOM 95 O SER A 13 2.900 -1.931 -0.968 1.00 0.00 O ATOM 96 CB SER A 13 4.189 0.686 -2.379 1.00 0.00 C ATOM 97 OG SER A 13 4.490 1.556 -3.472 1.00 0.00 O ATOM 0 H SER A 13 2.038 1.856 -2.956 1.00 0.00 H new ATOM 0 HA SER A 13 2.953 -0.853 -3.317 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.149 1.267 -1.458 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.995 -0.039 -2.264 1.00 0.00 H new ATOM 0 HG SER A 13 4.124 2.447 -3.291 1.00 0.00 H new ATOM 98 N VAL A 14 1.514 -0.228 -0.454 1.00 0.00 N ATOM 99 CA VAL A 14 0.713 -0.973 0.573 1.00 0.00 C ATOM 100 C VAL A 14 -0.261 -2.003 -0.132 1.00 0.00 C ATOM 101 O VAL A 14 -0.503 -3.076 0.423 1.00 0.00 O ATOM 102 CB VAL A 14 -0.063 0.003 1.530 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.414 -0.578 2.076 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.716 0.433 2.799 1.00 0.00 C ATOM 0 H VAL A 14 1.297 0.768 -0.501 1.00 0.00 H new ATOM 0 HA VAL A 14 1.405 -1.535 1.200 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.224 0.852 0.866 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.888 0.155 2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.077 -0.803 1.241 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.217 -1.490 2.639 1.00 0.00 H new ATOM 0 HG21 VAL A 14 0.098 1.105 3.395 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.966 -0.449 3.389 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.632 0.946 2.507 1.00 0.00 H new ATOM 105 N ASP A 15 -0.714 -1.676 -1.355 1.00 0.00 N ATOM 106 CA ASP A 15 -1.579 -2.564 -2.202 1.00 0.00 C ATOM 107 C ASP A 15 -0.777 -3.818 -2.736 1.00 0.00 C ATOM 108 O ASP A 15 -1.304 -4.923 -2.848 1.00 0.00 O ATOM 109 CB ASP A 15 -2.215 -1.690 -3.323 1.00 0.00 C ATOM 110 CG ASP A 15 -3.498 -0.932 -2.952 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.828 -0.848 -1.744 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.186 -0.435 -3.866 1.00 0.00 O ATOM 0 H ASP A 15 -0.497 -0.785 -1.801 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.387 -2.995 -1.611 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.472 -0.964 -3.653 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.432 -2.333 -4.176 1.00 0.00 H new ATOM 113 N ALA A 16 0.530 -3.621 -3.045 1.00 0.00 N ATOM 114 CA ALA A 16 1.568 -4.702 -3.071 1.00 0.00 C ATOM 115 C ALA A 16 1.641 -5.579 -1.753 1.00 0.00 C ATOM 116 O ALA A 16 2.095 -6.722 -1.786 1.00 0.00 O ATOM 117 CB ALA A 16 2.935 -4.038 -3.377 1.00 0.00 C ATOM 0 H ALA A 16 0.903 -2.703 -3.286 1.00 0.00 H new ATOM 0 HA ALA A 16 1.287 -5.413 -3.848 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.713 -4.801 -3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.887 -3.536 -4.343 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.167 -3.309 -2.601 1.00 0.00 H new ATOM 118 N LEU A 17 1.267 -4.964 -0.614 1.00 0.00 N ATOM 119 CA LEU A 17 0.925 -5.695 0.654 1.00 0.00 C ATOM 120 C LEU A 17 -0.570 -6.143 0.816 1.00 0.00 C ATOM 121 O LEU A 17 -0.906 -6.939 1.705 1.00 0.00 O ATOM 122 CB LEU A 17 1.360 -4.777 1.859 1.00 0.00 C ATOM 123 CG LEU A 17 2.861 -4.361 1.762 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.190 -3.206 2.706 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.796 -5.565 2.127 1.00 0.00 C ATOM 0 H LEU A 17 1.189 -3.950 -0.532 1.00 0.00 H new ATOM 0 HA LEU A 17 1.467 -6.640 0.625 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.736 -3.883 1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.190 -5.305 2.797 1.00 0.00 H new ATOM 0 HG LEU A 17 3.030 -4.047 0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.244 -2.946 2.609 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.578 -2.341 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.983 -3.506 3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.838 -5.252 2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.587 -5.892 3.146 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.614 -6.389 1.437 1.00 0.00 H new ATOM 126 N LYS A 18 -1.491 -5.708 -0.071 1.00 0.00 N ATOM 127 CA LYS A 18 -2.765 -6.461 -0.361 1.00 0.00 C ATOM 128 C LYS A 18 -2.474 -7.794 -1.175 1.00 0.00 C ATOM 129 O LYS A 18 -3.220 -8.771 -1.215 1.00 0.00 O ATOM 130 CB LYS A 18 -3.786 -5.494 -1.042 1.00 0.00 C ATOM 131 CG LYS A 18 -4.258 -4.377 -0.031 1.00 0.00 C ATOM 132 CD LYS A 18 -3.082 -3.572 0.537 1.00 0.00 C ATOM 133 CE LYS A 18 -3.397 -2.726 1.780 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.870 -2.544 1.900 1.00 0.00 N ATOM 0 H LYS A 18 -1.391 -4.845 -0.605 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.224 -6.803 0.566 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.328 -5.030 -1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.648 -6.059 -1.396 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.948 -3.701 -0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.808 -4.840 0.788 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.277 -4.264 0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.706 -2.912 -0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.007 -3.214 2.673 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.905 -1.756 1.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.072 -1.801 2.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.262 -2.267 0.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.306 -3.437 2.207 1.00 0.00 H new ATOM 135 N LEU A 19 -1.269 -7.850 -1.802 1.00 0.00 N ATOM 136 CA LEU A 19 -0.458 -9.043 -2.201 1.00 0.00 C ATOM 137 C LEU A 19 0.290 -9.716 -0.989 1.00 0.00 C ATOM 138 O LEU A 19 0.315 -10.938 -0.827 1.00 0.00 O ATOM 139 CB LEU A 19 0.556 -8.588 -3.320 1.00 0.00 C ATOM 140 CG LEU A 19 -0.188 -7.953 -4.561 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.735 -7.232 -5.546 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.936 -9.084 -5.293 1.00 0.00 C ATOM 0 H LEU A 19 -0.794 -6.987 -2.067 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.130 -9.812 -2.582 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.255 -7.862 -2.904 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.144 -9.445 -3.648 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.864 -7.189 -4.178 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.145 -6.826 -6.367 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.251 -6.420 -5.034 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.468 -7.936 -5.940 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.460 -8.674 -6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.221 -9.837 -5.626 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.656 -9.542 -4.615 1.00 0.00 H new ATOM 143 N SER A 20 0.856 -8.874 -0.093 1.00 0.00 N ATOM 144 CA SER A 20 1.197 -9.270 1.322 1.00 0.00 C ATOM 145 C SER A 20 0.063 -10.230 1.888 1.00 0.00 C ATOM 146 O SER A 20 0.252 -11.196 2.625 1.00 0.00 O ATOM 147 CB SER A 20 1.366 -8.071 2.305 1.00 0.00 C ATOM 148 OG SER A 20 2.433 -8.237 3.235 1.00 0.00 O ATOM 0 H SER A 20 1.093 -7.907 -0.313 1.00 0.00 H new ATOM 0 HA SER A 20 2.165 -9.768 1.266 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.537 -7.162 1.729 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.436 -7.930 2.855 1.00 0.00 H new ATOM 0 HG SER A 20 2.386 -7.534 3.916 1.00 0.00 H new ATOM 149 N ARG A 21 -1.201 -9.865 1.548 1.00 0.00 N ATOM 150 CA ARG A 21 -2.493 -10.393 2.094 1.00 0.00 C ATOM 151 C ARG A 21 -2.957 -11.719 1.373 1.00 0.00 C ATOM 152 O ARG A 21 -3.347 -12.706 2.002 1.00 0.00 O ATOM 153 CB ARG A 21 -3.542 -9.223 2.002 1.00 0.00 C ATOM 154 CG ARG A 21 -4.875 -9.719 1.367 1.00 0.00 C ATOM 155 CD ARG A 21 -5.956 -9.977 2.430 1.00 0.00 C ATOM 156 NE ARG A 21 -6.853 -11.048 1.909 1.00 0.00 N ATOM 157 CZ ARG A 21 -8.178 -11.061 1.973 1.00 0.00 C ATOM 158 NH1 ARG A 21 -8.883 -10.114 2.526 1.00 0.00 N ATOM 159 NH2 ARG A 21 -8.804 -12.070 1.457 1.00 0.00 N ATOM 0 H ARG A 21 -1.362 -9.148 0.840 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.377 -10.696 3.135 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.735 -8.824 2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.132 -8.408 1.406 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.236 -8.977 0.655 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.691 -10.636 0.806 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.501 -10.283 3.372 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.522 -9.067 2.630 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.405 -11.847 1.460 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.417 -9.307 2.940 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.901 -10.180 2.544 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.278 -12.826 1.017 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.823 -12.109 1.490 1.00 0.00 H new