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 68:sc= 0.57 USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.464 (180deg=-0.968) USER MOD Single : A 20 SER OG : rot -160:sc= -0.0407 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 2.076 10.171 0.716 1.00 0.00 N ATOM 47 CA GLU A 7 2.223 8.692 0.925 1.00 0.00 C ATOM 48 C GLU A 7 0.999 7.899 0.329 1.00 0.00 C ATOM 49 O GLU A 7 0.645 6.817 0.802 1.00 0.00 O ATOM 50 CB GLU A 7 2.486 8.490 2.457 1.00 0.00 C ATOM 51 CG GLU A 7 3.605 9.410 3.057 1.00 0.00 C ATOM 52 CD GLU A 7 4.532 8.824 4.103 1.00 0.00 C ATOM 53 OE1 GLU A 7 5.361 7.938 3.798 1.00 0.00 O ATOM 54 OE2 GLU A 7 4.431 9.274 5.262 1.00 0.00 O ATOM 0 HA GLU A 7 3.066 8.271 0.377 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.557 8.671 2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.759 7.449 2.631 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.220 9.768 2.231 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.119 10.282 3.494 1.00 0.00 H new ATOM 55 N PHE A 8 0.310 8.486 -0.684 1.00 0.00 N ATOM 56 CA PHE A 8 -0.634 7.730 -1.575 1.00 0.00 C ATOM 57 C PHE A 8 0.099 6.685 -2.508 1.00 0.00 C ATOM 58 O PHE A 8 -0.458 5.628 -2.800 1.00 0.00 O ATOM 59 CB PHE A 8 -1.487 8.679 -2.478 1.00 0.00 C ATOM 60 CG PHE A 8 -2.794 8.103 -3.066 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.937 7.954 -2.272 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.821 7.660 -4.394 1.00 0.00 C ATOM 63 CE1 PHE A 8 -5.088 7.376 -2.804 1.00 0.00 C ATOM 64 CE2 PHE A 8 -3.971 7.079 -4.922 1.00 0.00 C ATOM 65 CZ PHE A 8 -5.105 6.939 -4.123 1.00 0.00 C ATOM 0 H PHE A 8 0.384 9.478 -0.911 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.287 7.193 -0.888 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.740 9.564 -1.895 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.861 9.011 -3.306 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.927 8.288 -1.245 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.943 7.770 -5.013 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.969 7.267 -2.189 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -3.985 6.738 -5.947 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.999 6.490 -4.530 1.00 0.00 H new ATOM 66 N GLY A 9 1.295 7.040 -3.017 1.00 0.00 N ATOM 67 CA GLY A 9 2.225 6.068 -3.690 1.00 0.00 C ATOM 68 C GLY A 9 2.853 5.037 -2.669 1.00 0.00 C ATOM 69 O GLY A 9 3.215 3.905 -2.993 1.00 0.00 O ATOM 0 H GLY A 9 1.655 7.994 -2.982 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.682 5.525 -4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.025 6.617 -4.187 1.00 0.00 H new ATOM 70 N VAL A 10 3.013 5.478 -1.399 1.00 0.00 N ATOM 71 CA VAL A 10 3.209 4.600 -0.194 1.00 0.00 C ATOM 72 C VAL A 10 1.956 3.674 0.072 1.00 0.00 C ATOM 73 O VAL A 10 2.077 2.603 0.673 1.00 0.00 O ATOM 74 CB VAL A 10 3.592 5.484 1.060 1.00 0.00 C ATOM 75 CG1 VAL A 10 4.270 4.759 2.244 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.623 6.617 0.661 1.00 0.00 C ATOM 0 H VAL A 10 3.011 6.471 -1.166 1.00 0.00 H new ATOM 0 HA VAL A 10 4.039 3.921 -0.389 1.00 0.00 H new ATOM 0 HB VAL A 10 2.615 5.844 1.381 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.480 5.476 3.037 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.606 3.982 2.623 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.203 4.306 1.907 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.870 7.211 1.541 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.530 6.160 0.265 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.180 7.261 -0.098 1.00 0.00 H new ATOM 77 N VAL A 11 0.753 4.091 -0.375 1.00 0.00 N ATOM 78 CA VAL A 11 -0.525 3.314 -0.267 1.00 0.00 C ATOM 79 C VAL A 11 -0.565 2.172 -1.347 1.00 0.00 C ATOM 80 O VAL A 11 -1.092 1.075 -1.152 1.00 0.00 O ATOM 81 CB VAL A 11 -1.811 4.265 -0.354 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.115 3.507 0.004 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.706 5.400 0.704 1.00 0.00 C ATOM 0 H VAL A 11 0.628 4.994 -0.832 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.554 2.847 0.718 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.842 4.639 -1.377 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.963 4.188 -0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.256 2.678 -0.690 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.044 3.121 1.021 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.585 6.042 0.638 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.650 4.964 1.701 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.810 5.991 0.516 1.00 0.00 H new ATOM 84 N LEU A 12 -0.073 2.486 -2.573 1.00 0.00 N ATOM 85 CA LEU A 12 0.052 1.512 -3.709 1.00 0.00 C ATOM 86 C LEU A 12 1.169 0.435 -3.465 1.00 0.00 C ATOM 87 O LEU A 12 1.202 -0.665 -4.018 1.00 0.00 O ATOM 88 CB LEU A 12 0.341 2.307 -5.035 1.00 0.00 C ATOM 89 CG LEU A 12 -0.604 3.521 -5.235 1.00 0.00 C ATOM 90 CD1 LEU A 12 -0.828 3.955 -6.682 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.039 3.076 -4.701 1.00 0.00 C ATOM 0 H LEU A 12 0.252 3.423 -2.811 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.890 0.969 -3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.374 2.656 -5.025 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.241 1.632 -5.885 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.134 4.356 -4.715 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.503 4.810 -6.705 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.126 4.234 -7.130 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.266 3.131 -7.245 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.743 3.900 -4.820 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.388 2.215 -5.271 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.968 2.809 -3.647 1.00 0.00 H new ATOM 92 N SER A 13 2.187 0.812 -2.639 1.00 0.00 N ATOM 93 CA SER A 13 3.109 -0.151 -1.954 1.00 0.00 C ATOM 94 C SER A 13 2.451 -0.944 -0.756 1.00 0.00 C ATOM 95 O SER A 13 2.869 -2.055 -0.421 1.00 0.00 O ATOM 96 CB SER A 13 4.383 0.601 -1.477 1.00 0.00 C ATOM 97 OG SER A 13 4.735 1.694 -2.328 1.00 0.00 O ATOM 0 H SER A 13 2.394 1.788 -2.428 1.00 0.00 H new ATOM 0 HA SER A 13 3.367 -0.910 -2.693 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.222 0.972 -0.465 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.217 -0.100 -1.431 1.00 0.00 H new ATOM 0 HG SER A 13 4.060 2.400 -2.249 1.00 0.00 H new ATOM 98 N VAL A 14 1.430 -0.345 -0.114 1.00 0.00 N ATOM 99 CA VAL A 14 0.456 -1.099 0.744 1.00 0.00 C ATOM 100 C VAL A 14 -0.385 -2.109 -0.139 1.00 0.00 C ATOM 101 O VAL A 14 -0.720 -3.190 0.346 1.00 0.00 O ATOM 102 CB VAL A 14 -0.469 -0.133 1.569 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.895 -0.715 1.863 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.082 0.271 2.960 1.00 0.00 C ATOM 0 H VAL A 14 1.246 0.657 -0.164 1.00 0.00 H new ATOM 0 HA VAL A 14 1.024 -1.677 1.473 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.510 0.729 0.903 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.473 0.010 2.436 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.404 -0.923 0.922 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.800 -1.638 2.436 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.626 0.938 3.452 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.223 -0.622 3.569 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.037 0.782 2.839 1.00 0.00 H new ATOM 105 N ASP A 15 -0.625 -1.756 -1.414 1.00 0.00 N ATOM 106 CA ASP A 15 -1.324 -2.624 -2.420 1.00 0.00 C ATOM 107 C ASP A 15 -0.449 -3.880 -2.818 1.00 0.00 C ATOM 108 O ASP A 15 -0.946 -4.989 -3.010 1.00 0.00 O ATOM 109 CB ASP A 15 -1.737 -1.727 -3.624 1.00 0.00 C ATOM 110 CG ASP A 15 -3.061 -0.962 -3.482 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.086 0.094 -2.805 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.067 -1.393 -4.080 1.00 0.00 O ATOM 0 H ASP A 15 -0.342 -0.853 -1.794 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.229 -3.057 -1.994 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.941 -1.003 -3.800 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.799 -2.355 -4.513 1.00 0.00 H new ATOM 113 N ALA A 16 0.890 -3.687 -2.914 1.00 0.00 N ATOM 114 CA ALA A 16 1.921 -4.765 -2.760 1.00 0.00 C ATOM 115 C ALA A 16 1.781 -5.614 -1.428 1.00 0.00 C ATOM 116 O ALA A 16 2.236 -6.756 -1.362 1.00 0.00 O ATOM 117 CB ALA A 16 3.317 -4.104 -2.860 1.00 0.00 C ATOM 0 H ALA A 16 1.297 -2.771 -3.102 1.00 0.00 H new ATOM 0 HA ALA A 16 1.771 -5.491 -3.559 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.089 -4.866 -2.751 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.421 -3.618 -3.830 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.426 -3.362 -2.069 1.00 0.00 H new ATOM 118 N LEU A 17 1.226 -4.977 -0.380 1.00 0.00 N ATOM 119 CA LEU A 17 0.677 -5.679 0.830 1.00 0.00 C ATOM 120 C LEU A 17 -0.819 -6.144 0.740 1.00 0.00 C ATOM 121 O LEU A 17 -1.316 -6.891 1.596 1.00 0.00 O ATOM 122 CB LEU A 17 0.883 -4.725 2.065 1.00 0.00 C ATOM 123 CG LEU A 17 2.366 -4.280 2.235 1.00 0.00 C ATOM 124 CD1 LEU A 17 2.593 -3.105 3.190 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.159 -5.512 2.797 1.00 0.00 C ATOM 0 H LEU A 17 1.138 -3.962 -0.333 1.00 0.00 H new ATOM 0 HA LEU A 17 1.228 -6.615 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.254 -3.843 1.947 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.553 -5.233 2.971 1.00 0.00 H new ATOM 0 HG LEU A 17 2.701 -3.939 1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.657 -2.875 3.237 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.049 -2.232 2.829 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.235 -3.370 4.185 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.206 -5.240 2.931 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.736 -5.810 3.756 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.086 -6.343 2.095 1.00 0.00 H new ATOM 126 N LYS A 18 -1.559 -5.780 -0.328 1.00 0.00 N ATOM 127 CA LYS A 18 -2.751 -6.563 -0.816 1.00 0.00 C ATOM 128 C LYS A 18 -2.305 -7.899 -1.548 1.00 0.00 C ATOM 129 O LYS A 18 -3.025 -8.882 -1.719 1.00 0.00 O ATOM 130 CB LYS A 18 -3.664 -5.624 -1.672 1.00 0.00 C ATOM 131 CG LYS A 18 -4.317 -4.512 -0.754 1.00 0.00 C ATOM 132 CD LYS A 18 -3.255 -3.733 0.034 1.00 0.00 C ATOM 133 CE LYS A 18 -3.687 -3.157 1.392 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.773 -3.999 1.964 1.00 0.00 N ATOM 0 H LYS A 18 -1.363 -4.946 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.352 -6.905 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.077 -5.155 -2.462 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.445 -6.209 -2.159 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.892 -3.822 -1.371 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.017 -4.977 -0.060 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.403 -4.392 0.200 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.905 -2.910 -0.589 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.837 -3.128 2.074 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.033 -2.131 1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.857 -3.811 2.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.673 -3.771 1.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.549 -5.003 1.814 1.00 0.00 H new ATOM 135 N LEU A 19 -1.003 -7.952 -1.935 1.00 0.00 N ATOM 136 CA LEU A 19 -0.118 -9.137 -2.149 1.00 0.00 C ATOM 137 C LEU A 19 0.406 -9.760 -0.801 1.00 0.00 C ATOM 138 O LEU A 19 0.434 -10.976 -0.602 1.00 0.00 O ATOM 139 CB LEU A 19 1.073 -8.691 -3.081 1.00 0.00 C ATOM 140 CG LEU A 19 0.548 -8.127 -4.462 1.00 0.00 C ATOM 141 CD1 LEU A 19 1.676 -7.424 -5.216 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.039 -9.249 -5.341 1.00 0.00 C ATOM 0 H LEU A 19 -0.495 -7.088 -2.124 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.696 -9.930 -2.625 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.665 -7.928 -2.576 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.733 -9.539 -3.261 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.243 -7.410 -4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.297 -7.042 -6.164 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.054 -6.596 -4.616 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.483 -8.132 -5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.391 -8.827 -6.283 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.731 -9.994 -5.542 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.873 -9.720 -4.821 1.00 0.00 H new ATOM 143 N SER A 20 0.770 -8.881 0.163 1.00 0.00 N ATOM 144 CA SER A 20 0.848 -9.231 1.628 1.00 0.00 C ATOM 145 C SER A 20 -0.364 -10.185 2.011 1.00 0.00 C ATOM 146 O SER A 20 -0.311 -11.113 2.817 1.00 0.00 O ATOM 147 CB SER A 20 0.827 -8.000 2.584 1.00 0.00 C ATOM 148 OG SER A 20 1.731 -8.106 3.681 1.00 0.00 O ATOM 0 H SER A 20 1.019 -7.912 -0.036 1.00 0.00 H new ATOM 0 HA SER A 20 1.812 -9.722 1.764 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.068 -7.104 2.012 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.184 -7.869 2.970 1.00 0.00 H new ATOM 0 HG SER A 20 1.457 -7.489 4.391 1.00 0.00 H new ATOM 149 N ARG A 21 -1.545 -9.860 1.423 1.00 0.00 N ATOM 150 CA ARG A 21 -2.925 -10.267 1.847 1.00 0.00 C ATOM 151 C ARG A 21 -3.399 -11.602 1.149 1.00 0.00 C ATOM 152 O ARG A 21 -3.897 -12.536 1.781 1.00 0.00 O ATOM 153 CB ARG A 21 -3.872 -9.047 1.563 1.00 0.00 C ATOM 154 CG ARG A 21 -5.159 -9.487 0.794 1.00 0.00 C ATOM 155 CD ARG A 21 -6.414 -9.232 1.653 1.00 0.00 C ATOM 156 NE ARG A 21 -7.203 -8.153 0.998 1.00 0.00 N ATOM 157 CZ ARG A 21 -8.256 -8.316 0.207 1.00 0.00 C ATOM 158 NH1 ARG A 21 -8.758 -9.480 -0.095 1.00 0.00 N ATOM 159 NH2 ARG A 21 -8.815 -7.260 -0.291 1.00 0.00 N ATOM 0 H ARG A 21 -1.569 -9.272 0.590 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.945 -10.505 2.910 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.153 -8.576 2.505 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.337 -8.298 0.980 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.235 -8.937 -0.144 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.094 -10.545 0.539 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.009 -10.141 1.739 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.132 -8.939 2.664 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.905 -7.194 1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.339 -10.330 0.283 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.570 -9.541 -0.709 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.444 -6.335 -0.072 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.626 -7.353 -0.903 1.00 0.00 H new