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 78:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= -0.536 (180deg=-0.732) USER MOD Single : A 20 SER OG : rot -170:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 2.156 10.361 0.516 1.00 0.00 N ATOM 47 CA GLU A 7 1.999 8.995 1.124 1.00 0.00 C ATOM 48 C GLU A 7 0.847 8.173 0.431 1.00 0.00 C ATOM 49 O GLU A 7 0.494 7.079 0.878 1.00 0.00 O ATOM 50 CB GLU A 7 1.837 9.250 2.664 1.00 0.00 C ATOM 51 CG GLU A 7 3.064 9.970 3.330 1.00 0.00 C ATOM 52 CD GLU A 7 3.513 9.524 4.706 1.00 0.00 C ATOM 53 OE1 GLU A 7 4.076 8.412 4.783 1.00 0.00 O ATOM 54 OE2 GLU A 7 3.331 10.250 5.708 1.00 0.00 O ATOM 0 HA GLU A 7 2.860 8.347 0.962 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.943 9.852 2.829 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.675 8.295 3.164 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.914 9.865 2.656 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.831 11.033 3.387 1.00 0.00 H new ATOM 55 N PHE A 8 0.303 8.674 -0.707 1.00 0.00 N ATOM 56 CA PHE A 8 -0.627 7.911 -1.607 1.00 0.00 C ATOM 57 C PHE A 8 0.109 6.787 -2.437 1.00 0.00 C ATOM 58 O PHE A 8 -0.509 5.791 -2.814 1.00 0.00 O ATOM 59 CB PHE A 8 -1.391 8.844 -2.604 1.00 0.00 C ATOM 60 CG PHE A 8 -2.735 8.323 -3.157 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.849 8.185 -2.321 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.828 7.918 -4.493 1.00 0.00 C ATOM 63 CE1 PHE A 8 -5.032 7.640 -2.816 1.00 0.00 C ATOM 64 CE2 PHE A 8 -4.011 7.373 -4.986 1.00 0.00 C ATOM 65 CZ PHE A 8 -5.113 7.234 -4.142 1.00 0.00 C ATOM 0 H PHE A 8 0.492 9.621 -1.036 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.342 7.441 -0.932 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.575 9.795 -2.105 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.733 9.049 -3.449 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.792 8.502 -1.290 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.976 8.029 -5.147 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.888 7.533 -2.167 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.075 7.059 -6.017 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.031 6.810 -4.520 1.00 0.00 H new ATOM 66 N GLY A 9 1.397 7.003 -2.769 1.00 0.00 N ATOM 67 CA GLY A 9 2.284 5.952 -3.381 1.00 0.00 C ATOM 68 C GLY A 9 2.882 4.967 -2.296 1.00 0.00 C ATOM 69 O GLY A 9 3.215 3.813 -2.571 1.00 0.00 O ATOM 0 H GLY A 9 1.864 7.899 -2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.714 5.380 -4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.100 6.436 -3.919 1.00 0.00 H new ATOM 70 N VAL A 10 2.960 5.430 -1.030 1.00 0.00 N ATOM 71 CA VAL A 10 3.011 4.571 0.202 1.00 0.00 C ATOM 72 C VAL A 10 1.715 3.677 0.337 1.00 0.00 C ATOM 73 O VAL A 10 1.747 2.602 0.942 1.00 0.00 O ATOM 74 CB VAL A 10 3.266 5.467 1.479 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.806 4.748 2.735 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.332 6.594 1.186 1.00 0.00 C ATOM 0 H VAL A 10 2.991 6.427 -0.817 1.00 0.00 H new ATOM 0 HA VAL A 10 3.848 3.879 0.113 1.00 0.00 H new ATOM 0 HB VAL A 10 2.262 5.837 1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.938 5.471 3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.097 3.982 3.049 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.764 4.283 2.504 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.485 7.193 2.084 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.276 6.135 0.891 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.973 7.234 0.380 1.00 0.00 H new ATOM 77 N VAL A 11 0.562 4.154 -0.175 1.00 0.00 N ATOM 78 CA VAL A 11 -0.770 3.471 -0.097 1.00 0.00 C ATOM 79 C VAL A 11 -0.853 2.292 -1.131 1.00 0.00 C ATOM 80 O VAL A 11 -1.335 1.189 -0.865 1.00 0.00 O ATOM 81 CB VAL A 11 -1.977 4.510 -0.277 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.351 3.845 -0.006 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.866 5.650 0.771 1.00 0.00 C ATOM 0 H VAL A 11 0.517 5.046 -0.668 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.870 3.043 0.900 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.911 4.875 -1.302 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.144 4.581 -0.138 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.501 3.021 -0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.376 3.464 1.015 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.692 6.349 0.637 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.907 5.227 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.921 6.176 0.638 1.00 0.00 H new ATOM 84 N LEU A 12 -0.453 2.570 -2.399 1.00 0.00 N ATOM 85 CA LEU A 12 -0.363 1.548 -3.495 1.00 0.00 C ATOM 86 C LEU A 12 0.787 0.503 -3.274 1.00 0.00 C ATOM 87 O LEU A 12 0.818 -0.596 -3.828 1.00 0.00 O ATOM 88 CB LEU A 12 -0.158 2.290 -4.867 1.00 0.00 C ATOM 89 CG LEU A 12 -1.139 3.476 -5.061 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.332 3.802 -6.538 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.585 3.077 -4.524 1.00 0.00 C ATOM 0 H LEU A 12 -0.182 3.507 -2.698 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.295 0.983 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.866 2.658 -4.926 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.289 1.579 -5.683 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.714 4.324 -4.525 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.025 4.637 -6.639 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.372 4.071 -6.980 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.737 2.931 -7.053 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.269 3.914 -4.663 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.953 2.213 -5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.524 2.831 -3.464 1.00 0.00 H new ATOM 92 N SER A 13 1.830 0.906 -2.496 1.00 0.00 N ATOM 93 CA SER A 13 2.806 -0.038 -1.859 1.00 0.00 C ATOM 94 C SER A 13 2.228 -0.853 -0.635 1.00 0.00 C ATOM 95 O SER A 13 2.696 -1.952 -0.327 1.00 0.00 O ATOM 96 CB SER A 13 4.093 0.730 -1.452 1.00 0.00 C ATOM 97 OG SER A 13 4.602 1.547 -2.509 1.00 0.00 O ATOM 0 H SER A 13 2.021 1.887 -2.291 1.00 0.00 H new ATOM 0 HA SER A 13 3.038 -0.789 -2.615 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.880 1.355 -0.585 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.858 0.015 -1.149 1.00 0.00 H new ATOM 0 HG SER A 13 4.068 2.366 -2.576 1.00 0.00 H new ATOM 98 N VAL A 14 1.192 -0.313 0.035 1.00 0.00 N ATOM 99 CA VAL A 14 0.286 -1.118 0.920 1.00 0.00 C ATOM 100 C VAL A 14 -0.548 -2.150 0.055 1.00 0.00 C ATOM 101 O VAL A 14 -0.786 -3.269 0.511 1.00 0.00 O ATOM 102 CB VAL A 14 -0.645 -0.202 1.793 1.00 0.00 C ATOM 103 CG1 VAL A 14 -2.036 -0.843 2.130 1.00 0.00 C ATOM 104 CG2 VAL A 14 -0.059 0.206 3.168 1.00 0.00 C ATOM 0 H VAL A 14 0.950 0.677 -0.011 1.00 0.00 H new ATOM 0 HA VAL A 14 0.906 -1.681 1.618 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.745 0.666 1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.619 -0.149 2.735 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.572 -1.057 1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.885 -1.769 2.685 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.774 0.837 3.696 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.141 -0.688 3.758 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.869 0.757 3.019 1.00 0.00 H new ATOM 105 N ASP A 15 -0.895 -1.764 -1.186 1.00 0.00 N ATOM 106 CA ASP A 15 -1.574 -2.647 -2.192 1.00 0.00 C ATOM 107 C ASP A 15 -0.650 -3.844 -2.651 1.00 0.00 C ATOM 108 O ASP A 15 -1.106 -4.964 -2.874 1.00 0.00 O ATOM 109 CB ASP A 15 -2.067 -1.739 -3.358 1.00 0.00 C ATOM 110 CG ASP A 15 -3.424 -1.048 -3.160 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.571 -0.289 -2.181 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.332 -1.235 -4.005 1.00 0.00 O ATOM 0 H ASP A 15 -0.716 -0.823 -1.537 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.438 -3.143 -1.750 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.315 -0.970 -3.533 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.121 -2.344 -4.263 1.00 0.00 H new ATOM 113 N ALA A 16 0.676 -3.583 -2.783 1.00 0.00 N ATOM 114 CA ALA A 16 1.754 -4.625 -2.724 1.00 0.00 C ATOM 115 C ALA A 16 1.703 -5.557 -1.442 1.00 0.00 C ATOM 116 O ALA A 16 2.214 -6.676 -1.466 1.00 0.00 O ATOM 117 CB ALA A 16 3.119 -3.902 -2.834 1.00 0.00 C ATOM 0 H ALA A 16 1.037 -2.641 -2.934 1.00 0.00 H new ATOM 0 HA ALA A 16 1.598 -5.310 -3.557 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.924 -4.636 -2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.169 -3.360 -3.779 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.227 -3.200 -2.007 1.00 0.00 H new ATOM 118 N LEU A 17 1.162 -5.008 -0.337 1.00 0.00 N ATOM 119 CA LEU A 17 0.703 -5.811 0.849 1.00 0.00 C ATOM 120 C LEU A 17 -0.774 -6.337 0.796 1.00 0.00 C ATOM 121 O LEU A 17 -1.184 -7.182 1.605 1.00 0.00 O ATOM 122 CB LEU A 17 0.935 -4.928 2.133 1.00 0.00 C ATOM 123 CG LEU A 17 2.406 -4.414 2.237 1.00 0.00 C ATOM 124 CD1 LEU A 17 2.646 -3.302 3.260 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.296 -5.642 2.636 1.00 0.00 C ATOM 0 H LEU A 17 1.025 -4.003 -0.226 1.00 0.00 H new ATOM 0 HA LEU A 17 1.293 -6.727 0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.255 -4.076 2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.692 -5.511 3.021 1.00 0.00 H new ATOM 0 HG LEU A 17 2.652 -3.978 1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.699 -3.020 3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.036 -2.435 3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.375 -3.657 4.254 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.336 -5.326 2.720 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.959 -6.040 3.593 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.212 -6.415 1.872 1.00 0.00 H new ATOM 126 N LYS A 18 -1.590 -5.912 -0.192 1.00 0.00 N ATOM 127 CA LYS A 18 -2.776 -6.710 -0.676 1.00 0.00 C ATOM 128 C LYS A 18 -2.313 -7.993 -1.489 1.00 0.00 C ATOM 129 O LYS A 18 -2.995 -9.003 -1.655 1.00 0.00 O ATOM 130 CB LYS A 18 -3.748 -5.766 -1.455 1.00 0.00 C ATOM 131 CG LYS A 18 -4.400 -4.714 -0.468 1.00 0.00 C ATOM 132 CD LYS A 18 -3.336 -3.912 0.294 1.00 0.00 C ATOM 133 CE LYS A 18 -3.773 -3.326 1.645 1.00 0.00 C ATOM 134 NZ LYS A 18 -5.028 -3.985 2.099 1.00 0.00 N ATOM 0 H LYS A 18 -1.464 -5.025 -0.680 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.335 -7.109 0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.206 -5.246 -2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.528 -6.354 -1.938 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.035 -4.031 -1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.043 -5.233 0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.474 -4.558 0.462 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.001 -3.094 -0.343 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.987 -3.471 2.386 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.929 -2.251 1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.273 -3.646 3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.799 -3.754 1.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.890 -5.016 2.123 1.00 0.00 H new ATOM 135 N LEU A 19 -1.037 -7.964 -1.957 1.00 0.00 N ATOM 136 CA LEU A 19 -0.118 -9.097 -2.284 1.00 0.00 C ATOM 137 C LEU A 19 0.499 -9.780 -1.007 1.00 0.00 C ATOM 138 O LEU A 19 0.561 -11.005 -0.882 1.00 0.00 O ATOM 139 CB LEU A 19 1.006 -8.548 -3.247 1.00 0.00 C ATOM 140 CG LEU A 19 0.386 -7.919 -4.559 1.00 0.00 C ATOM 141 CD1 LEU A 19 1.442 -7.122 -5.323 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.207 -9.005 -5.477 1.00 0.00 C ATOM 0 H LEU A 19 -0.581 -7.069 -2.132 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.691 -9.883 -2.776 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.598 -7.796 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.684 -9.358 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.418 -7.250 -4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.997 -6.697 -6.223 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.820 -6.319 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.264 -7.781 -5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.625 -8.539 -6.369 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.577 -9.705 -5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.994 -9.541 -4.946 1.00 0.00 H new ATOM 143 N SER A 20 0.903 -8.949 -0.017 1.00 0.00 N ATOM 144 CA SER A 20 1.072 -9.388 1.418 1.00 0.00 C ATOM 145 C SER A 20 -0.087 -10.414 1.787 1.00 0.00 C ATOM 146 O SER A 20 0.043 -11.411 2.495 1.00 0.00 O ATOM 147 CB SER A 20 1.051 -8.231 2.462 1.00 0.00 C ATOM 148 OG SER A 20 1.936 -8.435 3.561 1.00 0.00 O ATOM 0 H SER A 20 1.122 -7.965 -0.171 1.00 0.00 H new ATOM 0 HA SER A 20 2.063 -9.839 1.474 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.314 -7.298 1.963 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.036 -8.114 2.841 1.00 0.00 H new ATOM 0 HG SER A 20 1.762 -7.761 4.251 1.00 0.00 H new ATOM 149 N ARG A 21 -1.310 -10.072 1.304 1.00 0.00 N ATOM 150 CA ARG A 21 -2.631 -10.725 1.578 1.00 0.00 C ATOM 151 C ARG A 21 -2.827 -12.050 0.740 1.00 0.00 C ATOM 152 O ARG A 21 -3.262 -13.096 1.226 1.00 0.00 O ATOM 153 CB ARG A 21 -3.743 -9.640 1.321 1.00 0.00 C ATOM 154 CG ARG A 21 -4.857 -10.194 0.390 1.00 0.00 C ATOM 155 CD ARG A 21 -6.100 -10.644 1.179 1.00 0.00 C ATOM 156 NE ARG A 21 -6.734 -11.752 0.409 1.00 0.00 N ATOM 157 CZ ARG A 21 -7.977 -11.775 -0.055 1.00 0.00 C ATOM 158 NH1 ARG A 21 -8.831 -10.807 0.124 1.00 0.00 N ATOM 159 NH2 ARG A 21 -8.360 -12.815 -0.723 1.00 0.00 N ATOM 0 H ARG A 21 -1.414 -9.280 0.669 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.691 -11.063 2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.179 -9.329 2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.295 -8.754 0.871 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.143 -9.426 -0.329 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.466 -11.036 -0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.821 -10.980 2.178 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.797 -9.815 1.305 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.157 -12.571 0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.556 -9.974 0.645 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.774 -10.882 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.712 -13.587 -0.880 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.309 -12.862 -1.093 1.00 0.00 H new