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= 0.0321 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.630 1.275 4.339 1.00 0.00 N ATOM 2 CA GLU A 1 -0.801 0.968 4.081 1.00 0.00 C ATOM 3 C GLU A 1 -1.077 -0.198 3.079 1.00 0.00 C ATOM 4 O GLU A 1 -2.122 -0.841 3.210 1.00 0.00 O ATOM 5 CB GLU A 1 -1.569 2.283 3.754 1.00 0.00 C ATOM 6 CG GLU A 1 -3.072 2.292 4.118 1.00 0.00 C ATOM 7 CD GLU A 1 -3.368 2.175 5.620 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.243 3.186 6.345 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.717 1.066 6.081 1.00 0.00 O ATOM 0 H1 GLU A 1 0.700 2.062 5.016 1.00 0.00 H new ATOM 0 H2 GLU A 1 1.099 0.435 4.735 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.094 1.543 3.448 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.201 0.553 5.006 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -1.083 3.106 4.278 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.472 2.483 2.687 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.517 3.214 3.744 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.563 1.468 3.599 1.00 0.00 H new ATOM 17 N LEU A 2 -0.161 -0.507 2.126 1.00 0.00 N ATOM 18 CA LEU A 2 -0.104 -1.816 1.407 1.00 0.00 C ATOM 19 C LEU A 2 -1.141 -1.921 0.251 1.00 0.00 C ATOM 20 O LEU A 2 -0.799 -1.580 -0.886 1.00 0.00 O ATOM 21 CB LEU A 2 0.014 -3.067 2.343 1.00 0.00 C ATOM 22 CG LEU A 2 1.267 -3.142 3.264 1.00 0.00 C ATOM 23 CD1 LEU A 2 1.081 -4.213 4.356 1.00 0.00 C ATOM 24 CD2 LEU A 2 2.573 -3.409 2.485 1.00 0.00 C ATOM 0 H LEU A 2 0.565 0.145 1.830 1.00 0.00 H new ATOM 0 HA LEU A 2 0.857 -1.831 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -0.874 -3.103 2.974 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -0.002 -3.960 1.719 1.00 0.00 H new ATOM 0 HG LEU A 2 1.362 -2.160 3.728 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.969 -4.247 4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 2 0.212 -3.964 4.965 1.00 0.00 H new ATOM 0 HD13 LEU A 2 0.930 -5.186 3.889 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.410 -3.450 3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 2 2.494 -4.359 1.956 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.738 -2.607 1.766 1.00 0.00 H new ATOM 36 N LEU A 3 -2.377 -2.387 0.528 1.00 0.00 N ATOM 37 CA LEU A 3 -3.474 -2.453 -0.479 1.00 0.00 C ATOM 38 C LEU A 3 -4.767 -1.819 0.105 1.00 0.00 C ATOM 39 O LEU A 3 -5.064 -1.901 1.303 1.00 0.00 O ATOM 40 CB LEU A 3 -3.635 -3.867 -1.117 1.00 0.00 C ATOM 41 CG LEU A 3 -4.342 -5.052 -0.393 1.00 0.00 C ATOM 42 CD1 LEU A 3 -3.820 -5.339 1.028 1.00 0.00 C ATOM 43 CD2 LEU A 3 -5.882 -4.965 -0.416 1.00 0.00 C ATOM 0 H LEU A 3 -2.649 -2.728 1.450 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.206 -1.843 -1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.163 -3.722 -2.060 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.630 -4.211 -1.363 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.061 -5.914 -0.998 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -4.369 -6.179 1.455 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.759 -5.584 0.983 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.962 -4.457 1.653 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -6.303 -5.824 0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.202 -4.047 0.077 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.231 -4.962 -1.449 1.00 0.00 H new ATOM 55 N GLU A 4 -5.501 -1.136 -0.784 1.00 0.00 N ATOM 56 CA GLU A 4 -6.479 -0.084 -0.416 1.00 0.00 C ATOM 57 C GLU A 4 -7.747 -0.239 -1.315 1.00 0.00 C ATOM 58 O GLU A 4 -8.759 -0.663 -0.756 1.00 0.00 O ATOM 59 CB GLU A 4 -5.783 1.302 -0.400 1.00 0.00 C ATOM 60 CG GLU A 4 -4.933 1.598 0.858 1.00 0.00 C ATOM 61 CD GLU A 4 -3.771 2.551 0.582 1.00 0.00 C ATOM 62 OE1 GLU A 4 -2.704 2.070 0.141 1.00 0.00 O ATOM 63 OE2 GLU A 4 -3.914 3.772 0.807 1.00 0.00 O ATOM 0 H GLU A 4 -5.438 -1.294 -1.790 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.851 -0.190 0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.142 1.379 -1.278 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.546 2.075 -0.493 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.573 2.027 1.629 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.541 0.661 1.254 1.00 0.00 H new ATOM 70 N LEU A 5 -7.907 -0.025 -2.645 1.00 0.00 N ATOM 71 CA LEU A 5 -6.995 0.681 -3.601 1.00 0.00 C ATOM 72 C LEU A 5 -5.655 -0.050 -3.963 1.00 0.00 C ATOM 73 O LEU A 5 -5.519 -1.255 -3.727 1.00 0.00 O ATOM 74 CB LEU A 5 -6.976 2.247 -3.468 1.00 0.00 C ATOM 75 CG LEU A 5 -8.291 2.997 -3.104 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.018 4.495 -2.864 1.00 0.00 C ATOM 77 CD2 LEU A 5 -9.397 2.818 -4.164 1.00 0.00 C ATOM 0 H LEU A 5 -8.741 -0.366 -3.122 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.498 0.566 -4.561 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -6.233 2.503 -2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.619 2.652 -4.415 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.658 2.546 -2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.951 4.999 -2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -7.310 4.609 -2.043 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.600 4.938 -3.768 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.289 3.363 -3.855 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.049 3.205 -5.122 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -9.636 1.759 -4.265 1.00 0.00 H new ATOM 89 N ASP A 6 -4.704 0.655 -4.616 1.00 0.00 N ATOM 90 CA ASP A 6 -3.428 0.069 -5.110 1.00 0.00 C ATOM 91 C ASP A 6 -2.236 0.746 -4.370 1.00 0.00 C ATOM 92 O ASP A 6 -1.716 0.156 -3.418 1.00 0.00 O ATOM 93 CB ASP A 6 -3.397 0.132 -6.668 1.00 0.00 C ATOM 94 CG ASP A 6 -2.192 -0.567 -7.318 1.00 0.00 C ATOM 95 OD1 ASP A 6 -1.137 0.084 -7.494 1.00 0.00 O ATOM 96 OD2 ASP A 6 -2.297 -1.765 -7.655 1.00 0.00 O ATOM 0 H ASP A 6 -4.796 1.651 -4.818 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.340 -0.992 -4.875 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.312 -0.318 -7.054 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.402 1.178 -6.975 1.00 0.00 H new ATOM 101 N LYS A 7 -1.789 1.938 -4.834 1.00 0.00 N ATOM 102 CA LYS A 7 -0.501 2.577 -4.440 1.00 0.00 C ATOM 103 C LYS A 7 0.745 1.816 -4.995 1.00 0.00 C ATOM 104 O LYS A 7 0.835 0.588 -4.914 1.00 0.00 O ATOM 105 CB LYS A 7 -0.403 2.969 -2.929 1.00 0.00 C ATOM 106 CG LYS A 7 -1.123 4.298 -2.619 1.00 0.00 C ATOM 107 CD LYS A 7 -0.989 4.794 -1.165 1.00 0.00 C ATOM 108 CE LYS A 7 -1.955 5.945 -0.814 1.00 0.00 C ATOM 109 NZ LYS A 7 -1.628 7.216 -1.487 1.00 0.00 N ATOM 0 H LYS A 7 -2.319 2.495 -5.504 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.496 3.544 -4.943 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.835 2.174 -2.321 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.646 3.052 -2.645 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.734 5.068 -3.286 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.182 4.182 -2.850 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.170 3.960 -0.487 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.035 5.126 -0.996 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.970 5.652 -1.083 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.944 6.101 0.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.316 7.944 -1.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.672 7.519 -1.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.666 7.083 -2.518 1.00 0.00 H new ATOM 123 N TRP A 8 1.741 2.503 -5.594 1.00 0.00 N ATOM 124 CA TRP A 8 2.831 3.199 -4.820 1.00 0.00 C ATOM 125 C TRP A 8 3.656 2.431 -3.718 1.00 0.00 C ATOM 126 O TRP A 8 4.767 2.852 -3.383 1.00 0.00 O ATOM 127 CB TRP A 8 2.346 4.596 -4.309 1.00 0.00 C ATOM 128 CG TRP A 8 3.221 5.812 -4.633 1.00 0.00 C ATOM 129 CD1 TRP A 8 3.039 6.661 -5.746 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.154 6.448 -3.831 1.00 0.00 C ATOM 131 NE1 TRP A 8 3.838 7.815 -5.663 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.513 7.669 -4.463 1.00 0.00 C ATOM 133 CE3 TRP A 8 4.671 6.125 -2.551 1.00 0.00 C ATOM 134 CZ2 TRP A 8 5.380 8.577 -3.808 1.00 0.00 C ATOM 135 CZ3 TRP A 8 5.539 7.026 -1.936 1.00 0.00 C ATOM 136 CH2 TRP A 8 5.885 8.238 -2.552 1.00 0.00 C ATOM 0 H TRP A 8 1.827 2.600 -6.606 1.00 0.00 H new ATOM 0 HA TRP A 8 3.598 3.283 -5.590 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.353 4.778 -4.719 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.238 4.539 -3.226 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.366 6.449 -6.564 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.905 8.582 -6.332 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.398 5.201 -2.063 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.646 9.515 -4.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.953 6.787 -0.968 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.553 8.920 -2.046 1.00 0.00 H new ATOM 147 N ALA A 9 3.100 1.347 -3.149 1.00 0.00 N ATOM 148 CA ALA A 9 3.642 0.588 -2.003 1.00 0.00 C ATOM 149 C ALA A 9 4.035 -0.822 -2.514 1.00 0.00 C ATOM 150 O ALA A 9 3.186 -1.567 -3.021 1.00 0.00 O ATOM 151 CB ALA A 9 2.511 0.533 -0.955 1.00 0.00 C ATOM 0 H ALA A 9 2.221 0.957 -3.489 1.00 0.00 H new ATOM 0 HA ALA A 9 4.528 1.040 -1.557 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.853 -0.019 -0.079 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.237 1.546 -0.661 1.00 0.00 H new ATOM 0 HB3 ALA A 9 1.643 0.032 -1.383 1.00 0.00 H new ATOM 157 N SER A 10 5.336 -1.158 -2.414 1.00 0.00 N ATOM 158 CA SER A 10 5.969 -2.265 -3.192 1.00 0.00 C ATOM 159 C SER A 10 5.325 -3.679 -3.021 1.00 0.00 C ATOM 160 O SER A 10 4.529 -4.070 -3.879 1.00 0.00 O ATOM 161 CB SER A 10 7.507 -2.196 -2.994 1.00 0.00 C ATOM 162 OG SER A 10 7.895 -2.431 -1.642 1.00 0.00 O ATOM 0 H SER A 10 5.986 -0.675 -1.794 1.00 0.00 H new ATOM 0 HA SER A 10 5.753 -2.099 -4.247 1.00 0.00 H new ATOM 0 HB2 SER A 10 7.986 -2.932 -3.639 1.00 0.00 H new ATOM 0 HB3 SER A 10 7.867 -1.216 -3.307 1.00 0.00 H new ATOM 0 HG SER A 10 8.871 -2.379 -1.568 1.00 0.00 H new ATOM 168 N LEU A 11 5.627 -4.402 -1.925 1.00 0.00 N ATOM 169 CA LEU A 11 4.897 -5.618 -1.466 1.00 0.00 C ATOM 170 C LEU A 11 5.002 -6.893 -2.364 1.00 0.00 C ATOM 171 O LEU A 11 4.976 -6.826 -3.597 1.00 0.00 O ATOM 172 CB LEU A 11 3.484 -5.300 -0.872 1.00 0.00 C ATOM 173 CG LEU A 11 2.218 -5.336 -1.784 1.00 0.00 C ATOM 174 CD1 LEU A 11 1.619 -6.754 -1.925 1.00 0.00 C ATOM 175 CD2 LEU A 11 1.130 -4.388 -1.243 1.00 0.00 C ATOM 0 H LEU A 11 6.405 -4.157 -1.313 1.00 0.00 H new ATOM 0 HA LEU A 11 5.483 -5.962 -0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.313 -6.001 -0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 11 3.536 -4.304 -0.432 1.00 0.00 H new ATOM 0 HG LEU A 11 2.548 -5.010 -2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.741 -6.716 -2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.362 -7.421 -2.362 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.331 -7.127 -0.942 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.256 -4.428 -1.893 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.847 -4.695 -0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.516 -3.369 -1.216 1.00 0.00 H new ATOM 187 N TRP A 12 5.071 -8.061 -1.698 1.00 0.00 N ATOM 188 CA TRP A 12 4.993 -9.396 -2.346 1.00 0.00 C ATOM 189 C TRP A 12 3.942 -10.204 -1.530 1.00 0.00 C ATOM 190 O TRP A 12 4.130 -10.438 -0.330 1.00 0.00 O ATOM 191 CB TRP A 12 6.409 -10.044 -2.344 1.00 0.00 C ATOM 192 CG TRP A 12 6.589 -11.317 -3.189 1.00 0.00 C ATOM 193 CD1 TRP A 12 7.233 -11.368 -4.447 1.00 0.00 C ATOM 194 CD2 TRP A 12 6.302 -12.638 -2.871 1.00 0.00 C ATOM 195 NE1 TRP A 12 7.347 -12.686 -4.927 1.00 0.00 N ATOM 196 CE2 TRP A 12 6.760 -13.456 -3.936 1.00 0.00 C ATOM 197 CE3 TRP A 12 5.705 -13.227 -1.726 1.00 0.00 C ATOM 198 CZ2 TRP A 12 6.621 -14.864 -3.866 1.00 0.00 C ATOM 199 CZ3 TRP A 12 5.560 -14.614 -1.687 1.00 0.00 C ATOM 200 CH2 TRP A 12 6.012 -15.419 -2.737 1.00 0.00 C ATOM 0 H TRP A 12 5.183 -8.111 -0.685 1.00 0.00 H new ATOM 0 HA TRP A 12 4.682 -9.356 -3.390 1.00 0.00 H new ATOM 0 HB2 TRP A 12 7.124 -9.300 -2.694 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.673 -10.280 -1.313 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.594 -10.499 -4.976 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.765 -13.001 -5.802 1.00 0.00 H new ATOM 0 HE3 TRP A 12 5.370 -12.614 -0.902 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 6.978 -15.494 -4.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 5.090 -15.074 -0.830 1.00 0.00 H new ATOM 0 HH2 TRP A 12 5.888 -16.490 -2.675 1.00 0.00 H new ATOM 211 N ASN A 13 2.849 -10.637 -2.187 1.00 0.00 N ATOM 212 CA ASN A 13 1.767 -11.416 -1.525 1.00 0.00 C ATOM 213 C ASN A 13 2.079 -12.930 -1.627 1.00 0.00 C ATOM 214 O ASN A 13 2.083 -13.491 -2.747 1.00 0.00 O ATOM 215 CB ASN A 13 0.392 -11.021 -2.127 1.00 0.00 C ATOM 216 CG ASN A 13 -0.830 -11.542 -1.342 1.00 0.00 C ATOM 217 OD1 ASN A 13 -1.183 -11.014 -0.288 1.00 0.00 O ATOM 218 ND2 ASN A 13 -1.495 -12.579 -1.829 1.00 0.00 N ATOM 219 OXT ASN A 13 2.350 -13.553 -0.576 1.00 0.00 O ATOM 0 H ASN A 13 2.685 -10.463 -3.179 1.00 0.00 H new ATOM 0 HA ASN A 13 1.717 -11.180 -0.462 1.00 0.00 H new ATOM 0 HB2 ASN A 13 0.334 -9.934 -2.183 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.337 -11.396 -3.149 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.306 -12.945 -1.330 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.196 -13.011 -2.703 1.00 0.00 H new TER 226 ASN A 13