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 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= -0.628 (180deg=-0.68) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 7 1.978 10.182 0.773 1.00 0.00 N ATOM 47 CA GLU A 7 1.574 8.865 1.369 1.00 0.00 C ATOM 48 C GLU A 7 0.625 8.039 0.421 1.00 0.00 C ATOM 49 O GLU A 7 0.136 6.971 0.797 1.00 0.00 O ATOM 50 CB GLU A 7 0.978 9.200 2.779 1.00 0.00 C ATOM 51 CG GLU A 7 1.740 10.293 3.600 1.00 0.00 C ATOM 52 CD GLU A 7 1.342 10.486 5.052 1.00 0.00 C ATOM 53 OE1 GLU A 7 0.182 10.894 5.264 1.00 0.00 O ATOM 54 OE2 GLU A 7 2.146 10.240 5.975 1.00 0.00 O ATOM 0 HA GLU A 7 2.422 8.191 1.487 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.054 9.525 2.648 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.951 8.283 3.368 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.803 10.054 3.572 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.614 11.247 3.088 1.00 0.00 H new ATOM 55 N PHE A 8 0.315 8.559 -0.789 1.00 0.00 N ATOM 56 CA PHE A 8 -0.432 7.814 -1.861 1.00 0.00 C ATOM 57 C PHE A 8 0.431 6.699 -2.567 1.00 0.00 C ATOM 58 O PHE A 8 -0.106 5.768 -3.173 1.00 0.00 O ATOM 59 CB PHE A 8 -0.992 8.791 -2.947 1.00 0.00 C ATOM 60 CG PHE A 8 -2.330 8.405 -3.610 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.058 7.308 -3.136 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.796 9.101 -4.732 1.00 0.00 C ATOM 63 CE1 PHE A 8 -4.227 6.905 -3.776 1.00 0.00 C ATOM 64 CE2 PHE A 8 -3.967 8.697 -5.370 1.00 0.00 C ATOM 65 CZ PHE A 8 -4.680 7.602 -4.896 1.00 0.00 C ATOM 0 H PHE A 8 0.571 9.508 -1.062 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.255 7.319 -1.346 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.111 9.774 -2.490 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.242 8.893 -3.731 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -2.710 6.770 -2.267 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -2.246 9.953 -5.104 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -4.781 6.055 -3.406 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.322 9.236 -6.236 1.00 0.00 H new ATOM 0 HZ PHE A 8 -5.586 7.291 -5.395 1.00 0.00 H new ATOM 66 N GLY A 9 1.773 6.840 -2.550 1.00 0.00 N ATOM 67 CA GLY A 9 2.725 5.725 -2.884 1.00 0.00 C ATOM 68 C GLY A 9 2.894 4.689 -1.700 1.00 0.00 C ATOM 69 O GLY A 9 3.001 3.477 -1.899 1.00 0.00 O ATOM 0 H GLY A 9 2.238 7.715 -2.309 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.368 5.201 -3.771 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.699 6.147 -3.134 1.00 0.00 H new ATOM 70 N VAL A 10 2.859 5.187 -0.445 1.00 0.00 N ATOM 71 CA VAL A 10 2.561 4.381 0.790 1.00 0.00 C ATOM 72 C VAL A 10 1.204 3.583 0.650 1.00 0.00 C ATOM 73 O VAL A 10 1.039 2.514 1.245 1.00 0.00 O ATOM 74 CB VAL A 10 2.589 5.309 2.068 1.00 0.00 C ATOM 75 CG1 VAL A 10 2.802 4.595 3.422 1.00 0.00 C ATOM 76 CG2 VAL A 10 3.749 6.370 1.996 1.00 0.00 C ATOM 0 H VAL A 10 3.037 6.171 -0.244 1.00 0.00 H new ATOM 0 HA VAL A 10 3.342 3.630 0.912 1.00 0.00 H new ATOM 0 HB VAL A 10 1.591 5.746 2.043 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.803 5.332 4.226 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.996 3.879 3.587 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.757 4.070 3.410 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.733 6.988 2.894 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.708 5.857 1.926 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.611 7.002 1.118 1.00 0.00 H new ATOM 77 N VAL A 11 0.218 4.132 -0.089 1.00 0.00 N ATOM 78 CA VAL A 11 -1.155 3.559 -0.252 1.00 0.00 C ATOM 79 C VAL A 11 -1.146 2.350 -1.257 1.00 0.00 C ATOM 80 O VAL A 11 -1.530 1.226 -0.928 1.00 0.00 O ATOM 81 CB VAL A 11 -2.230 4.667 -0.682 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.662 4.070 -0.730 1.00 0.00 C ATOM 83 CG2 VAL A 11 -2.297 5.805 0.364 1.00 0.00 C ATOM 0 H VAL A 11 0.346 5.003 -0.604 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.463 3.186 0.725 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.914 5.031 -1.660 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.370 4.845 -1.025 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.693 3.256 -1.454 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.931 3.689 0.255 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.033 6.545 0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.585 5.394 1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.319 6.279 0.449 1.00 0.00 H new ATOM 84 N LEU A 12 -0.808 2.617 -2.539 1.00 0.00 N ATOM 85 CA LEU A 12 -0.800 1.594 -3.638 1.00 0.00 C ATOM 86 C LEU A 12 0.353 0.538 -3.519 1.00 0.00 C ATOM 87 O LEU A 12 0.294 -0.564 -4.064 1.00 0.00 O ATOM 88 CB LEU A 12 -0.695 2.333 -5.025 1.00 0.00 C ATOM 89 CG LEU A 12 -1.683 3.526 -5.137 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.972 3.874 -6.592 1.00 0.00 C ATOM 91 CD2 LEU A 12 -3.093 3.114 -4.515 1.00 0.00 C ATOM 0 H LEU A 12 -0.531 3.547 -2.853 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.732 1.036 -3.553 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.324 2.694 -5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.894 1.623 -5.828 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.222 4.366 -4.618 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.667 4.713 -6.634 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.043 4.147 -7.092 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.414 3.012 -7.092 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.785 3.953 -4.595 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.495 2.259 -5.059 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.964 2.848 -3.466 1.00 0.00 H new ATOM 92 N SER A 13 1.482 0.929 -2.876 1.00 0.00 N ATOM 93 CA SER A 13 2.509 -0.021 -2.335 1.00 0.00 C ATOM 94 C SER A 13 2.077 -0.776 -1.019 1.00 0.00 C ATOM 95 O SER A 13 2.559 -1.874 -0.729 1.00 0.00 O ATOM 96 CB SER A 13 3.848 0.728 -2.097 1.00 0.00 C ATOM 97 OG SER A 13 4.836 -0.084 -1.459 1.00 0.00 O ATOM 0 H SER A 13 1.714 1.909 -2.714 1.00 0.00 H new ATOM 0 HA SER A 13 2.626 -0.794 -3.095 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.236 1.079 -3.053 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.661 1.611 -1.485 1.00 0.00 H new ATOM 0 HG SER A 13 5.657 0.436 -1.335 1.00 0.00 H new ATOM 98 N VAL A 14 1.160 -0.170 -0.239 1.00 0.00 N ATOM 99 CA VAL A 14 0.337 -0.923 0.766 1.00 0.00 C ATOM 100 C VAL A 14 -0.588 -1.976 0.027 1.00 0.00 C ATOM 101 O VAL A 14 -0.784 -3.076 0.544 1.00 0.00 O ATOM 102 CB VAL A 14 -0.493 0.041 1.686 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.848 -0.572 2.188 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.230 0.490 2.981 1.00 0.00 C ATOM 0 H VAL A 14 0.961 0.830 -0.274 1.00 0.00 H new ATOM 0 HA VAL A 14 1.015 -1.465 1.426 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.649 0.885 1.014 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.364 0.153 2.817 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.475 -0.820 1.331 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.647 -1.475 2.764 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.422 1.153 3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.474 -0.385 3.584 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.147 1.018 2.721 1.00 0.00 H new ATOM 105 N ASP A 15 -1.050 -1.632 -1.188 1.00 0.00 N ATOM 106 CA ASP A 15 -1.831 -2.537 -2.096 1.00 0.00 C ATOM 107 C ASP A 15 -0.926 -3.704 -2.665 1.00 0.00 C ATOM 108 O ASP A 15 -1.368 -4.831 -2.881 1.00 0.00 O ATOM 109 CB ASP A 15 -2.487 -1.652 -3.197 1.00 0.00 C ATOM 110 CG ASP A 15 -3.825 -0.990 -2.836 1.00 0.00 C ATOM 111 OD1 ASP A 15 -4.160 -0.911 -1.629 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.527 -0.522 -3.755 1.00 0.00 O ATOM 0 H ASP A 15 -0.897 -0.706 -1.587 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.624 -3.049 -1.551 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.781 -0.868 -3.470 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.639 -2.267 -4.084 1.00 0.00 H new ATOM 113 N ALA A 16 0.379 -3.396 -2.901 1.00 0.00 N ATOM 114 CA ALA A 16 1.486 -4.406 -2.966 1.00 0.00 C ATOM 115 C ALA A 16 1.598 -5.311 -1.673 1.00 0.00 C ATOM 116 O ALA A 16 2.114 -6.428 -1.713 1.00 0.00 O ATOM 117 CB ALA A 16 2.809 -3.650 -3.246 1.00 0.00 C ATOM 0 H ALA A 16 0.699 -2.439 -3.053 1.00 0.00 H new ATOM 0 HA ALA A 16 1.265 -5.105 -3.772 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.632 -4.363 -3.298 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.730 -3.117 -4.194 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.997 -2.937 -2.443 1.00 0.00 H new ATOM 118 N LEU A 17 1.169 -4.745 -0.526 1.00 0.00 N ATOM 119 CA LEU A 17 0.858 -5.529 0.718 1.00 0.00 C ATOM 120 C LEU A 17 -0.617 -6.043 0.865 1.00 0.00 C ATOM 121 O LEU A 17 -0.922 -6.781 1.808 1.00 0.00 O ATOM 122 CB LEU A 17 1.246 -4.640 1.959 1.00 0.00 C ATOM 123 CG LEU A 17 2.734 -4.169 1.887 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.159 -3.108 2.902 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.625 -5.445 2.105 1.00 0.00 C ATOM 0 H LEU A 17 1.025 -3.741 -0.422 1.00 0.00 H new ATOM 0 HA LEU A 17 1.446 -6.445 0.653 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.590 -3.770 2.003 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.087 -5.206 2.877 1.00 0.00 H new ATOM 0 HG LEU A 17 2.857 -3.689 0.916 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.211 -2.863 2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.554 -2.211 2.766 1.00 0.00 H new ATOM 0 HD13 LEU A 17 3.015 -3.492 3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.678 -5.165 2.063 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.404 -5.881 3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.412 -6.175 1.324 1.00 0.00 H new ATOM 126 N LYS A 18 -1.536 -5.729 -0.070 1.00 0.00 N ATOM 127 CA LYS A 18 -2.746 -6.569 -0.378 1.00 0.00 C ATOM 128 C LYS A 18 -2.362 -7.848 -1.236 1.00 0.00 C ATOM 129 O LYS A 18 -3.038 -8.874 -1.303 1.00 0.00 O ATOM 130 CB LYS A 18 -3.843 -5.677 -1.043 1.00 0.00 C ATOM 131 CG LYS A 18 -4.401 -4.620 -0.007 1.00 0.00 C ATOM 132 CD LYS A 18 -3.283 -3.760 0.596 1.00 0.00 C ATOM 133 CE LYS A 18 -3.605 -3.092 1.941 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.952 -3.528 2.400 1.00 0.00 N ATOM 0 H LYS A 18 -1.474 -4.887 -0.643 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.164 -6.962 0.548 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.426 -5.162 -1.908 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.658 -6.303 -1.407 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.127 -3.975 -0.502 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.929 -5.140 0.792 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.399 -4.385 0.725 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.022 -2.982 -0.121 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.852 -3.360 2.682 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.578 -2.007 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.186 -3.050 3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.661 -3.281 1.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.952 -4.557 2.547 1.00 0.00 H new ATOM 135 N LEU A 19 -1.165 -7.790 -1.875 1.00 0.00 N ATOM 136 CA LEU A 19 -0.276 -8.908 -2.323 1.00 0.00 C ATOM 137 C LEU A 19 0.533 -9.562 -1.141 1.00 0.00 C ATOM 138 O LEU A 19 0.714 -10.779 -1.064 1.00 0.00 O ATOM 139 CB LEU A 19 0.689 -8.344 -3.434 1.00 0.00 C ATOM 140 CG LEU A 19 -0.106 -7.695 -4.632 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.755 -6.849 -5.574 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.771 -8.832 -5.434 1.00 0.00 C ATOM 0 H LEU A 19 -0.757 -6.886 -2.113 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.895 -9.710 -2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.353 -7.600 -2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.319 -9.150 -3.811 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.836 -7.010 -4.200 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.131 -6.440 -6.369 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.211 -6.032 -5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.536 -7.471 -6.010 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.328 -8.410 -6.270 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.004 -9.507 -5.813 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.452 -9.384 -4.786 1.00 0.00 H new ATOM 143 N SER A 20 0.967 -8.718 -0.176 1.00 0.00 N ATOM 144 CA SER A 20 1.359 -9.167 1.207 1.00 0.00 C ATOM 145 C SER A 20 0.394 -10.330 1.691 1.00 0.00 C ATOM 146 O SER A 20 0.748 -11.282 2.385 1.00 0.00 O ATOM 147 CB SER A 20 1.335 -8.018 2.258 1.00 0.00 C ATOM 148 OG SER A 20 2.257 -8.204 3.331 1.00 0.00 O ATOM 0 H SER A 20 1.060 -7.712 -0.319 1.00 0.00 H new ATOM 0 HA SER A 20 2.388 -9.520 1.135 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.558 -7.075 1.758 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.328 -7.932 2.666 1.00 0.00 H new ATOM 0 HG SER A 20 2.192 -7.449 3.952 1.00 0.00 H new ATOM 149 N ARG A 21 -0.912 -10.182 1.343 1.00 0.00 N ATOM 150 CA ARG A 21 -2.082 -10.935 1.912 1.00 0.00 C ATOM 151 C ARG A 21 -2.497 -12.177 1.031 1.00 0.00 C ATOM 152 O ARG A 21 -2.587 -13.311 1.503 1.00 0.00 O ATOM 153 CB ARG A 21 -3.271 -9.934 2.045 1.00 0.00 C ATOM 154 CG ARG A 21 -2.763 -8.498 2.440 1.00 0.00 C ATOM 155 CD ARG A 21 -2.704 -8.281 3.955 1.00 0.00 C ATOM 156 NE ARG A 21 -3.814 -7.382 4.380 1.00 0.00 N ATOM 157 CZ ARG A 21 -4.707 -7.650 5.327 1.00 0.00 C ATOM 158 NH1 ARG A 21 -4.733 -8.766 6.000 1.00 0.00 N ATOM 159 NH2 ARG A 21 -5.601 -6.752 5.594 1.00 0.00 N ATOM 0 H ARG A 21 -1.199 -9.510 0.631 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.800 -11.341 2.884 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.815 -9.884 1.102 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.971 -10.295 2.798 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.771 -8.340 2.017 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.421 -7.751 1.997 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.780 -9.238 4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.744 -7.845 4.232 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.895 -6.484 3.903 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.042 -9.492 5.811 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.444 -8.913 6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.606 -5.869 5.083 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.300 -6.927 6.315 1.00 0.00 H new