USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 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 1 GLU N :NH3+ -177:sc= -0.146 (180deg=-0.185) USER MOD Single : A 7 LYS NZ :NH3+ -152:sc= -0.22 (180deg=-0.976) USER MOD Single : A 10 SER OG : rot 2:sc= 1.1 USER MOD Single : A 13 ASN : amide:sc= -0.241 X(o=-0.24,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 3.039 6.373 5.917 1.00 0.00 N ATOM 2 CA GLU A 1 2.064 6.705 4.846 1.00 0.00 C ATOM 3 C GLU A 1 2.623 6.368 3.467 1.00 0.00 C ATOM 4 O GLU A 1 1.877 6.027 2.550 1.00 0.00 O ATOM 5 CB GLU A 1 1.734 8.197 4.932 1.00 0.00 C ATOM 6 CG GLU A 1 2.926 9.100 4.662 1.00 0.00 C ATOM 7 CD GLU A 1 2.522 10.541 4.416 1.00 0.00 C ATOM 8 OE1 GLU A 1 1.429 10.763 3.853 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.298 11.447 4.785 1.00 0.00 O ATOM 0 H1 GLU A 1 2.613 6.565 6.846 1.00 0.00 H new ATOM 0 H2 GLU A 1 3.294 5.367 5.854 1.00 0.00 H new ATOM 0 H3 GLU A 1 3.893 6.955 5.801 1.00 0.00 H new ATOM 0 HA GLU A 1 1.161 6.111 4.988 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.945 8.428 4.217 1.00 0.00 H new ATOM 0 HB3 GLU A 1 1.340 8.417 5.924 1.00 0.00 H new ATOM 0 HG2 GLU A 1 3.609 9.058 5.511 1.00 0.00 H new ATOM 0 HG3 GLU A 1 3.471 8.726 3.795 1.00 0.00 H new ATOM 18 N LEU A 2 3.941 6.466 3.330 1.00 0.00 N ATOM 19 CA LEU A 2 4.602 6.172 2.064 1.00 0.00 C ATOM 20 C LEU A 2 5.770 5.212 2.272 1.00 0.00 C ATOM 21 O LEU A 2 6.827 5.361 1.658 1.00 0.00 O ATOM 22 CB LEU A 2 5.098 7.464 1.411 1.00 0.00 C ATOM 23 CG LEU A 2 4.033 8.251 0.643 1.00 0.00 C ATOM 24 CD1 LEU A 2 4.148 9.739 0.939 1.00 0.00 C ATOM 25 CD2 LEU A 2 4.155 7.993 -0.852 1.00 0.00 C ATOM 0 H LEU A 2 4.572 6.747 4.080 1.00 0.00 H new ATOM 0 HA LEU A 2 3.876 5.696 1.405 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.516 8.107 2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.911 7.219 0.727 1.00 0.00 H new ATOM 0 HG LEU A 2 3.051 7.912 0.973 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.382 10.281 0.384 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.010 9.909 2.007 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.134 10.095 0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.390 8.560 -1.383 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.142 8.304 -1.196 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.021 6.930 -1.050 1.00 0.00 H new ATOM 37 N LEU A 3 5.570 4.228 3.142 1.00 0.00 N ATOM 38 CA LEU A 3 6.606 3.243 3.433 1.00 0.00 C ATOM 39 C LEU A 3 6.671 2.181 2.340 1.00 0.00 C ATOM 40 O LEU A 3 5.837 2.154 1.436 1.00 0.00 O ATOM 41 CB LEU A 3 6.344 2.585 4.791 1.00 0.00 C ATOM 42 CG LEU A 3 7.493 2.695 5.796 1.00 0.00 C ATOM 43 CD1 LEU A 3 6.953 2.796 7.214 1.00 0.00 C ATOM 44 CD2 LEU A 3 8.431 1.504 5.663 1.00 0.00 C ATOM 0 H LEU A 3 4.701 4.091 3.658 1.00 0.00 H new ATOM 0 HA LEU A 3 7.566 3.759 3.467 1.00 0.00 H new ATOM 0 HB2 LEU A 3 5.453 3.035 5.230 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.122 1.530 4.630 1.00 0.00 H new ATOM 0 HG LEU A 3 8.057 3.602 5.579 1.00 0.00 H new ATOM 0 HD11 LEU A 3 7.784 2.873 7.915 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.321 3.680 7.301 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.366 1.907 7.444 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.243 1.598 6.385 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.880 0.583 5.854 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.844 1.477 4.655 1.00 0.00 H new ATOM 56 N GLU A 4 7.669 1.308 2.431 1.00 0.00 N ATOM 57 CA GLU A 4 7.846 0.242 1.451 1.00 0.00 C ATOM 58 C GLU A 4 6.706 -0.770 1.526 1.00 0.00 C ATOM 59 O GLU A 4 6.468 -1.519 0.578 1.00 0.00 O ATOM 60 CB GLU A 4 9.186 -0.463 1.673 1.00 0.00 C ATOM 61 CG GLU A 4 10.372 0.486 1.718 1.00 0.00 C ATOM 62 CD GLU A 4 11.698 -0.231 1.557 1.00 0.00 C ATOM 63 OE1 GLU A 4 12.219 -0.749 2.567 1.00 0.00 O ATOM 64 OE2 GLU A 4 12.216 -0.274 0.422 1.00 0.00 O ATOM 0 H GLU A 4 8.368 1.318 3.174 1.00 0.00 H new ATOM 0 HA GLU A 4 7.838 0.692 0.458 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.143 -1.022 2.608 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.342 -1.189 0.875 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.267 1.230 0.929 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.367 1.024 2.666 1.00 0.00 H new ATOM 71 N LEU A 5 6.001 -0.788 2.655 1.00 0.00 N ATOM 72 CA LEU A 5 4.886 -1.710 2.845 1.00 0.00 C ATOM 73 C LEU A 5 3.575 -1.125 2.317 1.00 0.00 C ATOM 74 O LEU A 5 2.492 -1.575 2.692 1.00 0.00 O ATOM 75 CB LEU A 5 4.741 -2.065 4.323 1.00 0.00 C ATOM 76 CG LEU A 5 4.201 -0.934 5.190 1.00 0.00 C ATOM 77 CD1 LEU A 5 2.923 -1.358 5.899 1.00 0.00 C ATOM 78 CD2 LEU A 5 5.248 -0.476 6.195 1.00 0.00 C ATOM 0 H LEU A 5 6.182 -0.175 3.450 1.00 0.00 H new ATOM 0 HA LEU A 5 5.103 -2.614 2.276 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.078 -2.925 4.415 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.714 -2.370 4.709 1.00 0.00 H new ATOM 0 HG LEU A 5 3.964 -0.093 4.539 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.556 -0.534 6.512 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.168 -1.624 5.159 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.128 -2.220 6.534 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.840 0.332 6.803 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.524 -1.311 6.839 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.131 -0.120 5.664 1.00 0.00 H new ATOM 90 N ASP A 6 3.675 -0.124 1.446 1.00 0.00 N ATOM 91 CA ASP A 6 2.492 0.511 0.874 1.00 0.00 C ATOM 92 C ASP A 6 1.938 -0.295 -0.302 1.00 0.00 C ATOM 93 O ASP A 6 0.953 0.102 -0.923 1.00 0.00 O ATOM 94 CB ASP A 6 2.824 1.933 0.417 1.00 0.00 C ATOM 95 CG ASP A 6 3.922 1.963 -0.628 1.00 0.00 C ATOM 96 OD1 ASP A 6 4.693 0.984 -0.708 1.00 0.00 O ATOM 97 OD2 ASP A 6 4.012 2.967 -1.366 1.00 0.00 O ATOM 0 H ASP A 6 4.561 0.264 1.122 1.00 0.00 H new ATOM 0 HA ASP A 6 1.728 0.549 1.650 1.00 0.00 H new ATOM 0 HB2 ASP A 6 1.927 2.400 0.011 1.00 0.00 H new ATOM 0 HB3 ASP A 6 3.130 2.526 1.279 1.00 0.00 H new ATOM 102 N LYS A 7 2.573 -1.426 -0.604 1.00 0.00 N ATOM 103 CA LYS A 7 2.133 -2.276 -1.706 1.00 0.00 C ATOM 104 C LYS A 7 0.725 -2.813 -1.466 1.00 0.00 C ATOM 105 O LYS A 7 0.061 -3.276 -2.393 1.00 0.00 O ATOM 106 CB LYS A 7 3.108 -3.438 -1.902 1.00 0.00 C ATOM 107 CG LYS A 7 3.496 -4.131 -0.605 1.00 0.00 C ATOM 108 CD LYS A 7 3.470 -5.645 -0.751 1.00 0.00 C ATOM 109 CE LYS A 7 4.272 -6.325 0.346 1.00 0.00 C ATOM 110 NZ LYS A 7 5.684 -5.851 0.377 1.00 0.00 N ATOM 0 H LYS A 7 3.391 -1.773 -0.103 1.00 0.00 H new ATOM 0 HA LYS A 7 2.114 -1.666 -2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.659 -4.169 -2.575 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.009 -3.067 -2.390 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.494 -3.811 -0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.812 -3.829 0.188 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.439 -5.997 -0.720 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.873 -5.925 -1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.803 -6.132 1.311 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.255 -7.404 0.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.294 -6.603 0.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.991 -5.610 -0.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.754 -5.009 0.983 1.00 0.00 H new ATOM 124 N TRP A 8 0.278 -2.746 -0.220 1.00 0.00 N ATOM 125 CA TRP A 8 -1.052 -3.223 0.145 1.00 0.00 C ATOM 126 C TRP A 8 -2.132 -2.216 -0.252 1.00 0.00 C ATOM 127 O TRP A 8 -3.325 -2.486 -0.108 1.00 0.00 O ATOM 128 CB TRP A 8 -1.120 -3.498 1.650 1.00 0.00 C ATOM 129 CG TRP A 8 -1.187 -4.957 1.987 1.00 0.00 C ATOM 130 CD1 TRP A 8 -0.764 -5.999 1.212 1.00 0.00 C ATOM 131 CD2 TRP A 8 -1.710 -5.536 3.188 1.00 0.00 C ATOM 132 NE1 TRP A 8 -0.992 -7.190 1.858 1.00 0.00 N ATOM 133 CE2 TRP A 8 -1.572 -6.932 3.073 1.00 0.00 C ATOM 134 CE3 TRP A 8 -2.280 -5.009 4.351 1.00 0.00 C ATOM 135 CZ2 TRP A 8 -1.983 -7.806 4.076 1.00 0.00 C ATOM 136 CZ3 TRP A 8 -2.688 -5.878 5.345 1.00 0.00 C ATOM 137 CH2 TRP A 8 -2.538 -7.263 5.202 1.00 0.00 C ATOM 0 H TRP A 8 0.817 -2.365 0.558 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.237 -4.149 -0.399 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.245 -3.062 2.131 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -1.995 -2.997 2.064 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -0.316 -5.901 0.234 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -0.766 -8.115 1.493 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -2.399 -3.942 4.470 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.868 -8.874 3.969 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -3.130 -5.482 6.247 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -2.867 -7.916 5.997 1.00 0.00 H new ATOM 148 N ALA A 9 -1.712 -1.056 -0.751 1.00 0.00 N ATOM 149 CA ALA A 9 -2.648 -0.016 -1.166 1.00 0.00 C ATOM 150 C ALA A 9 -3.093 -0.201 -2.616 1.00 0.00 C ATOM 151 O ALA A 9 -3.595 0.735 -3.240 1.00 0.00 O ATOM 152 CB ALA A 9 -2.022 1.358 -0.978 1.00 0.00 C ATOM 0 H ALA A 9 -0.729 -0.813 -0.878 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.534 -0.097 -0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.729 2.126 -1.291 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.771 1.503 0.073 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.117 1.431 -1.581 1.00 0.00 H new ATOM 158 N SER A 10 -2.911 -1.406 -3.151 1.00 0.00 N ATOM 159 CA SER A 10 -3.299 -1.695 -4.528 1.00 0.00 C ATOM 160 C SER A 10 -4.761 -2.132 -4.618 1.00 0.00 C ATOM 161 O SER A 10 -5.215 -2.589 -5.667 1.00 0.00 O ATOM 162 CB SER A 10 -2.397 -2.782 -5.114 1.00 0.00 C ATOM 163 OG SER A 10 -2.916 -3.271 -6.338 1.00 0.00 O ATOM 0 H SER A 10 -2.499 -2.195 -2.653 1.00 0.00 H new ATOM 0 HA SER A 10 -3.183 -0.777 -5.104 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.396 -2.381 -5.274 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.302 -3.602 -4.402 1.00 0.00 H new ATOM 0 HG SER A 10 -3.733 -2.780 -6.566 1.00 0.00 H new ATOM 169 N LEU A 11 -5.498 -1.989 -3.518 1.00 0.00 N ATOM 170 CA LEU A 11 -6.905 -2.371 -3.489 1.00 0.00 C ATOM 171 C LEU A 11 -7.800 -1.245 -4.009 1.00 0.00 C ATOM 172 O LEU A 11 -9.025 -1.361 -3.995 1.00 0.00 O ATOM 173 CB LEU A 11 -7.320 -2.748 -2.068 1.00 0.00 C ATOM 174 CG LEU A 11 -7.139 -1.635 -1.042 1.00 0.00 C ATOM 175 CD1 LEU A 11 -8.462 -0.936 -0.769 1.00 0.00 C ATOM 176 CD2 LEU A 11 -6.543 -2.183 0.247 1.00 0.00 C ATOM 0 H LEU A 11 -5.144 -1.612 -2.639 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.029 -3.234 -4.144 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.367 -3.051 -2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.740 -3.615 -1.751 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.445 -0.902 -1.453 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.311 -0.145 -0.034 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.843 -0.504 -1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.182 -1.658 -0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.422 -1.372 0.965 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.208 -2.940 0.662 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.571 -2.630 0.037 1.00 0.00 H new ATOM 188 N TRP A 12 -7.185 -0.156 -4.466 1.00 0.00 N ATOM 189 CA TRP A 12 -7.934 0.982 -4.986 1.00 0.00 C ATOM 190 C TRP A 12 -7.243 1.571 -6.213 1.00 0.00 C ATOM 191 O TRP A 12 -7.326 2.773 -6.466 1.00 0.00 O ATOM 192 CB TRP A 12 -8.088 2.054 -3.904 1.00 0.00 C ATOM 193 CG TRP A 12 -9.517 2.374 -3.584 1.00 0.00 C ATOM 194 CD1 TRP A 12 -10.514 1.483 -3.307 1.00 0.00 C ATOM 195 CD2 TRP A 12 -10.108 3.676 -3.510 1.00 0.00 C ATOM 196 NE1 TRP A 12 -11.689 2.152 -3.065 1.00 0.00 N ATOM 197 CE2 TRP A 12 -11.466 3.499 -3.183 1.00 0.00 C ATOM 198 CE3 TRP A 12 -9.621 4.974 -3.688 1.00 0.00 C ATOM 199 CZ2 TRP A 12 -12.341 4.572 -3.030 1.00 0.00 C ATOM 200 CZ3 TRP A 12 -10.491 6.038 -3.536 1.00 0.00 C ATOM 201 CH2 TRP A 12 -11.837 5.831 -3.210 1.00 0.00 C ATOM 0 H TRP A 12 -6.172 -0.039 -4.486 1.00 0.00 H new ATOM 0 HA TRP A 12 -8.923 0.633 -5.282 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -7.586 1.719 -2.996 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -7.584 2.964 -4.230 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.396 0.410 -3.282 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.582 1.717 -2.835 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -8.584 5.143 -3.940 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -13.380 4.416 -2.778 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -10.126 7.046 -3.671 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -12.491 6.683 -3.098 1.00 0.00 H new ATOM 212 N ASN A 13 -6.562 0.717 -6.970 1.00 0.00 N ATOM 213 CA ASN A 13 -5.857 1.155 -8.169 1.00 0.00 C ATOM 214 C ASN A 13 -5.972 0.113 -9.279 1.00 0.00 C ATOM 215 O ASN A 13 -5.759 -1.083 -8.991 1.00 0.00 O ATOM 216 CB ASN A 13 -4.383 1.420 -7.851 1.00 0.00 C ATOM 217 CG ASN A 13 -3.897 2.739 -8.419 1.00 0.00 C ATOM 218 OD1 ASN A 13 -3.158 3.475 -7.766 1.00 0.00 O ATOM 219 ND2 ASN A 13 -4.312 3.045 -9.643 1.00 0.00 N ATOM 220 OXT ASN A 13 -6.274 0.503 -10.426 1.00 0.00 O ATOM 0 H ASN A 13 -6.483 -0.281 -6.775 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.318 2.080 -8.515 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.241 1.419 -6.770 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.776 0.609 -8.253 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -4.018 3.920 -10.077 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.925 2.405 -10.149 1.00 0.00 H new TER 227 ASN A 13