USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.156 X(o=-0.16,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.388 -2.710 -3.292 1.00 0.00 N ATOM 2 CA GLU A 1 -7.990 -1.844 -2.154 1.00 0.00 C ATOM 3 C GLU A 1 -7.407 -0.479 -2.649 1.00 0.00 C ATOM 4 O GLU A 1 -6.339 -0.383 -3.262 1.00 0.00 O ATOM 5 CB GLU A 1 -7.060 -2.659 -1.233 1.00 0.00 C ATOM 6 CG GLU A 1 -6.594 -1.929 0.053 1.00 0.00 C ATOM 7 CD GLU A 1 -5.718 -2.811 0.904 1.00 0.00 C ATOM 8 OE1 GLU A 1 -4.508 -2.879 0.615 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.249 -3.460 1.829 1.00 0.00 O ATOM 0 H1 GLU A 1 -8.770 -3.607 -2.929 1.00 0.00 H new ATOM 0 H2 GLU A 1 -9.115 -2.227 -3.858 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.558 -2.904 -3.888 1.00 0.00 H new ATOM 0 HA GLU A 1 -8.856 -1.551 -1.560 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.574 -3.576 -0.944 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -6.179 -2.954 -1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.048 -1.026 -0.218 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -7.464 -1.614 0.629 1.00 0.00 H new ATOM 17 N LEU A 2 -8.143 0.605 -2.360 1.00 0.00 N ATOM 18 CA LEU A 2 -7.705 1.988 -2.678 1.00 0.00 C ATOM 19 C LEU A 2 -6.846 2.608 -1.518 1.00 0.00 C ATOM 20 O LEU A 2 -7.027 2.294 -0.339 1.00 0.00 O ATOM 21 CB LEU A 2 -8.967 2.857 -2.984 1.00 0.00 C ATOM 22 CG LEU A 2 -9.650 2.699 -4.372 1.00 0.00 C ATOM 23 CD1 LEU A 2 -10.392 1.363 -4.550 1.00 0.00 C ATOM 24 CD2 LEU A 2 -10.658 3.839 -4.588 1.00 0.00 C ATOM 0 H LEU A 2 -9.053 0.557 -1.903 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.060 1.965 -3.556 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -9.713 2.641 -2.219 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -8.686 3.904 -2.869 1.00 0.00 H new ATOM 0 HG LEU A 2 -8.844 2.728 -5.106 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.842 1.326 -5.542 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.688 0.538 -4.440 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.172 1.277 -3.794 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.134 3.724 -5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.417 3.806 -3.807 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.138 4.796 -4.549 1.00 0.00 H new ATOM 36 N LEU A 3 -5.949 3.551 -1.867 1.00 0.00 N ATOM 37 CA LEU A 3 -4.965 4.159 -0.910 1.00 0.00 C ATOM 38 C LEU A 3 -3.707 3.258 -0.648 1.00 0.00 C ATOM 39 O LEU A 3 -2.619 3.642 -1.083 1.00 0.00 O ATOM 40 CB LEU A 3 -5.527 4.814 0.399 1.00 0.00 C ATOM 41 CG LEU A 3 -6.548 5.985 0.365 1.00 0.00 C ATOM 42 CD1 LEU A 3 -6.019 7.237 -0.349 1.00 0.00 C ATOM 43 CD2 LEU A 3 -7.931 5.600 -0.179 1.00 0.00 C ATOM 0 H LEU A 3 -5.875 3.921 -2.815 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.635 5.030 -1.476 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.987 4.013 0.978 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.666 5.165 0.969 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.681 6.234 1.418 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -6.783 8.014 -0.335 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -5.126 7.597 0.162 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -5.771 6.990 -1.381 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.582 6.474 -0.169 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.831 5.234 -1.201 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.363 4.818 0.446 1.00 0.00 H new ATOM 55 N GLU A 4 -3.845 2.113 0.044 1.00 0.00 N ATOM 56 CA GLU A 4 -2.713 1.176 0.318 1.00 0.00 C ATOM 57 C GLU A 4 -2.246 0.349 -0.942 1.00 0.00 C ATOM 58 O GLU A 4 -1.161 0.652 -1.450 1.00 0.00 O ATOM 59 CB GLU A 4 -3.069 0.381 1.610 1.00 0.00 C ATOM 60 CG GLU A 4 -1.919 -0.482 2.199 1.00 0.00 C ATOM 61 CD GLU A 4 -2.197 -1.122 3.555 1.00 0.00 C ATOM 62 OE1 GLU A 4 -1.960 -0.455 4.585 1.00 0.00 O ATOM 63 OE2 GLU A 4 -2.589 -2.302 3.606 1.00 0.00 O ATOM 0 H GLU A 4 -4.735 1.802 0.432 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.791 1.721 0.522 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.397 1.088 2.372 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.916 -0.271 1.394 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.682 -1.273 1.487 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.030 0.143 2.289 1.00 0.00 H new ATOM 70 N LEU A 5 -3.029 -0.617 -1.482 1.00 0.00 N ATOM 71 CA LEU A 5 -2.546 -1.531 -2.571 1.00 0.00 C ATOM 72 C LEU A 5 -2.098 -0.873 -3.923 1.00 0.00 C ATOM 73 O LEU A 5 -0.893 -0.717 -4.126 1.00 0.00 O ATOM 74 CB LEU A 5 -3.566 -2.692 -2.780 1.00 0.00 C ATOM 75 CG LEU A 5 -3.106 -3.846 -3.719 1.00 0.00 C ATOM 76 CD1 LEU A 5 -2.021 -4.711 -3.061 1.00 0.00 C ATOM 77 CD2 LEU A 5 -4.294 -4.723 -4.131 1.00 0.00 C ATOM 0 H LEU A 5 -3.991 -0.790 -1.191 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.598 -1.921 -2.200 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.806 -3.117 -1.806 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.488 -2.271 -3.180 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.681 -3.385 -4.611 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.725 -5.506 -3.745 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.155 -4.092 -2.827 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.412 -5.150 -2.143 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.947 -5.522 -4.787 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.752 -5.157 -3.242 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.029 -4.115 -4.658 1.00 0.00 H new ATOM 89 N ASP A 6 -3.017 -0.507 -4.852 1.00 0.00 N ATOM 90 CA ASP A 6 -2.656 0.081 -6.189 1.00 0.00 C ATOM 91 C ASP A 6 -1.663 1.297 -6.143 1.00 0.00 C ATOM 92 O ASP A 6 -0.791 1.460 -7.003 1.00 0.00 O ATOM 93 CB ASP A 6 -3.979 0.483 -6.920 1.00 0.00 C ATOM 94 CG ASP A 6 -4.131 -0.027 -8.348 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.699 0.674 -9.287 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.741 -1.098 -8.542 1.00 0.00 O ATOM 0 H ASP A 6 -4.022 -0.605 -4.708 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.110 -0.690 -6.732 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.821 0.118 -6.333 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.048 1.571 -6.934 1.00 0.00 H new ATOM 101 N LYS A 7 -1.808 2.155 -5.112 1.00 0.00 N ATOM 102 CA LYS A 7 -0.948 3.345 -4.935 1.00 0.00 C ATOM 103 C LYS A 7 0.535 3.058 -4.606 1.00 0.00 C ATOM 104 O LYS A 7 1.306 3.296 -5.542 1.00 0.00 O ATOM 105 CB LYS A 7 -1.556 4.517 -4.131 1.00 0.00 C ATOM 106 CG LYS A 7 -3.067 4.747 -4.357 1.00 0.00 C ATOM 107 CD LYS A 7 -3.469 6.224 -4.304 1.00 0.00 C ATOM 108 CE LYS A 7 -4.987 6.351 -4.495 1.00 0.00 C ATOM 109 NZ LYS A 7 -5.329 7.793 -4.596 1.00 0.00 N ATOM 0 H LYS A 7 -2.516 2.045 -4.386 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.922 3.731 -5.954 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.386 4.337 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.022 5.431 -4.389 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.349 4.335 -5.326 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.628 4.197 -3.601 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.175 6.657 -3.348 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.946 6.782 -5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.301 5.823 -5.395 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.514 5.894 -3.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.355 7.898 -4.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.039 8.281 -3.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.833 8.211 -5.408 1.00 0.00 H new ATOM 123 N TRP A 8 1.015 2.621 -3.408 1.00 0.00 N ATOM 124 CA TRP A 8 2.506 2.419 -3.245 1.00 0.00 C ATOM 125 C TRP A 8 3.110 1.001 -3.645 1.00 0.00 C ATOM 126 O TRP A 8 3.817 0.297 -2.923 1.00 0.00 O ATOM 127 CB TRP A 8 3.141 3.504 -2.306 1.00 0.00 C ATOM 128 CG TRP A 8 3.921 4.615 -3.081 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.393 5.842 -3.547 1.00 0.00 C ATOM 130 CD2 TRP A 8 5.168 4.510 -3.683 1.00 0.00 C ATOM 131 NE1 TRP A 8 4.333 6.566 -4.314 1.00 0.00 N ATOM 132 CE2 TRP A 8 5.435 5.721 -4.360 1.00 0.00 C ATOM 133 CE3 TRP A 8 6.135 3.469 -3.660 1.00 0.00 C ATOM 134 CZ2 TRP A 8 6.731 5.983 -4.867 1.00 0.00 C ATOM 135 CZ3 TRP A 8 7.404 3.742 -4.187 1.00 0.00 C ATOM 136 CH2 TRP A 8 7.707 4.983 -4.738 1.00 0.00 C ATOM 0 H TRP A 8 0.448 2.411 -2.587 1.00 0.00 H new ATOM 0 HA TRP A 8 3.192 2.643 -4.062 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.352 3.969 -1.715 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.819 3.016 -1.605 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.390 6.185 -3.341 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.228 7.489 -4.734 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.899 2.498 -3.249 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.962 6.926 -5.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.162 2.973 -4.165 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.714 5.181 -5.073 1.00 0.00 H new ATOM 147 N ALA A 9 2.794 0.730 -4.926 1.00 0.00 N ATOM 148 CA ALA A 9 3.117 -0.426 -5.783 1.00 0.00 C ATOM 149 C ALA A 9 3.464 -0.038 -7.283 1.00 0.00 C ATOM 150 O ALA A 9 3.945 -0.882 -8.042 1.00 0.00 O ATOM 151 CB ALA A 9 1.772 -1.176 -5.728 1.00 0.00 C ATOM 0 H ALA A 9 2.235 1.403 -5.450 1.00 0.00 H new ATOM 0 HA ALA A 9 4.000 -0.973 -5.452 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.837 -2.084 -6.327 1.00 0.00 H new ATOM 0 HB2 ALA A 9 1.544 -1.438 -4.695 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.982 -0.537 -6.123 1.00 0.00 H new ATOM 157 N SER A 10 3.204 1.216 -7.737 1.00 0.00 N ATOM 158 CA SER A 10 3.887 1.807 -8.912 1.00 0.00 C ATOM 159 C SER A 10 5.177 2.561 -8.427 1.00 0.00 C ATOM 160 O SER A 10 6.173 1.924 -8.101 1.00 0.00 O ATOM 161 CB SER A 10 2.818 2.597 -9.734 1.00 0.00 C ATOM 162 OG SER A 10 3.343 3.104 -10.968 1.00 0.00 O ATOM 0 H SER A 10 2.522 1.838 -7.302 1.00 0.00 H new ATOM 0 HA SER A 10 4.286 1.083 -9.622 1.00 0.00 H new ATOM 0 HB2 SER A 10 1.970 1.945 -9.944 1.00 0.00 H new ATOM 0 HB3 SER A 10 2.442 3.426 -9.134 1.00 0.00 H new ATOM 0 HG SER A 10 2.640 3.589 -11.448 1.00 0.00 H new ATOM 168 N LEU A 11 5.212 3.901 -8.449 1.00 0.00 N ATOM 169 CA LEU A 11 6.440 4.666 -8.812 1.00 0.00 C ATOM 170 C LEU A 11 7.906 4.088 -8.917 1.00 0.00 C ATOM 171 O LEU A 11 8.234 3.540 -9.978 1.00 0.00 O ATOM 172 CB LEU A 11 6.223 6.200 -8.594 1.00 0.00 C ATOM 173 CG LEU A 11 6.097 7.032 -9.908 1.00 0.00 C ATOM 174 CD1 LEU A 11 7.416 7.006 -10.703 1.00 0.00 C ATOM 175 CD2 LEU A 11 4.942 6.550 -10.820 1.00 0.00 C ATOM 0 H LEU A 11 4.410 4.489 -8.221 1.00 0.00 H new ATOM 0 HA LEU A 11 6.550 4.334 -9.844 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.321 6.345 -8.000 1.00 0.00 H new ATOM 0 HB3 LEU A 11 7.056 6.592 -8.010 1.00 0.00 H new ATOM 0 HG LEU A 11 5.871 8.052 -9.597 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.303 7.593 -11.615 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.216 7.430 -10.095 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.664 5.977 -10.963 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.905 7.167 -11.718 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.110 5.510 -11.101 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.996 6.633 -10.284 1.00 0.00 H new ATOM 187 N TRP A 12 8.811 4.213 -7.934 1.00 0.00 N ATOM 188 CA TRP A 12 10.131 3.501 -8.002 1.00 0.00 C ATOM 189 C TRP A 12 10.095 2.233 -7.099 1.00 0.00 C ATOM 190 O TRP A 12 10.288 2.351 -5.890 1.00 0.00 O ATOM 191 CB TRP A 12 11.377 4.416 -7.795 1.00 0.00 C ATOM 192 CG TRP A 12 11.324 5.532 -6.745 1.00 0.00 C ATOM 193 CD1 TRP A 12 11.686 5.398 -5.391 1.00 0.00 C ATOM 194 CD2 TRP A 12 10.995 6.868 -6.917 1.00 0.00 C ATOM 195 NE1 TRP A 12 11.587 6.625 -4.703 1.00 0.00 N ATOM 196 CE2 TRP A 12 11.150 7.516 -5.668 1.00 0.00 C ATOM 197 CE3 TRP A 12 10.615 7.608 -8.070 1.00 0.00 C ATOM 198 CZ2 TRP A 12 10.925 8.907 -5.556 1.00 0.00 C ATOM 199 CZ3 TRP A 12 10.403 8.983 -7.935 1.00 0.00 C ATOM 200 CH2 TRP A 12 10.553 9.622 -6.699 1.00 0.00 C ATOM 0 H TRP A 12 8.675 4.780 -7.097 1.00 0.00 H new ATOM 0 HA TRP A 12 10.271 3.167 -9.030 1.00 0.00 H new ATOM 0 HB2 TRP A 12 12.219 3.771 -7.545 1.00 0.00 H new ATOM 0 HB3 TRP A 12 11.605 4.880 -8.755 1.00 0.00 H new ATOM 0 HD1 TRP A 12 12.001 4.471 -4.936 1.00 0.00 H new ATOM 0 HE1 TRP A 12 11.790 6.813 -3.721 1.00 0.00 H new ATOM 0 HE3 TRP A 12 10.493 7.120 -9.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 11.038 9.408 -4.606 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 10.118 9.563 -8.800 1.00 0.00 H new ATOM 0 HH2 TRP A 12 10.379 10.685 -6.627 1.00 0.00 H new ATOM 211 N ASN A 13 9.879 1.052 -7.721 1.00 0.00 N ATOM 212 CA ASN A 13 9.520 -0.213 -7.009 1.00 0.00 C ATOM 213 C ASN A 13 8.193 -0.202 -6.185 1.00 0.00 C ATOM 214 O ASN A 13 8.163 0.334 -5.055 1.00 0.00 O ATOM 215 CB ASN A 13 10.733 -0.952 -6.372 1.00 0.00 C ATOM 216 CG ASN A 13 11.395 -0.313 -5.145 1.00 0.00 C ATOM 217 OD1 ASN A 13 11.107 -0.637 -4.002 1.00 0.00 O ATOM 218 ND2 ASN A 13 12.596 0.181 -5.314 1.00 0.00 N ATOM 219 OXT ASN A 13 7.242 -0.902 -6.606 1.00 0.00 O ATOM 0 H ASN A 13 9.947 0.940 -8.733 1.00 0.00 H new ATOM 0 HA ASN A 13 9.221 -0.878 -7.819 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.406 -1.954 -6.093 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.496 -1.069 -7.142 1.00 0.00 H new ATOM 0 HD21 ASN A 13 13.226 0.275 -4.517 1.00 0.00 H new ATOM 0 HD22 ASN A 13 12.902 0.472 -6.243 1.00 0.00 H new TER 226 ASN A 13