USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ -128:sc= -0.0767 (180deg=-0.667) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot -56:sc= 0.772! USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -10.857 1.402 -1.861 1.00 0.00 N ATOM 2 CA GLU A 1 -10.004 1.429 -0.636 1.00 0.00 C ATOM 3 C GLU A 1 -8.878 0.396 -0.743 1.00 0.00 C ATOM 4 O GLU A 1 -8.747 -0.484 0.087 1.00 0.00 O ATOM 5 CB GLU A 1 -10.947 1.085 0.520 1.00 0.00 C ATOM 6 CG GLU A 1 -11.917 2.251 0.753 1.00 0.00 C ATOM 7 CD GLU A 1 -12.874 1.926 1.909 1.00 0.00 C ATOM 8 OE1 GLU A 1 -12.893 0.786 2.351 1.00 0.00 O ATOM 9 OE2 GLU A 1 -13.578 2.829 2.334 1.00 0.00 O ATOM 0 H1 GLU A 1 -10.945 2.365 -2.244 1.00 0.00 H new ATOM 0 H2 GLU A 1 -10.421 0.784 -2.574 1.00 0.00 H new ATOM 0 H3 GLU A 1 -11.801 1.039 -1.619 1.00 0.00 H new ATOM 0 HA GLU A 1 -9.526 2.398 -0.493 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -11.503 0.176 0.292 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -10.373 0.889 1.426 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -11.357 3.159 0.979 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -12.487 2.446 -0.156 1.00 0.00 H new ATOM 17 N LEU A 2 -8.059 0.507 -1.759 1.00 0.00 N ATOM 18 CA LEU A 2 -6.925 -0.457 -1.927 1.00 0.00 C ATOM 19 C LEU A 2 -5.960 -0.343 -0.742 1.00 0.00 C ATOM 20 O LEU A 2 -5.459 -1.331 -0.243 1.00 0.00 O ATOM 21 CB LEU A 2 -6.232 -0.039 -3.231 1.00 0.00 C ATOM 22 CG LEU A 2 -6.927 -0.687 -4.439 1.00 0.00 C ATOM 23 CD1 LEU A 2 -6.802 -2.212 -4.351 1.00 0.00 C ATOM 24 CD2 LEU A 2 -8.411 -0.293 -4.472 1.00 0.00 C ATOM 0 H LEU A 2 -8.126 1.224 -2.481 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.264 -1.492 -1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.254 1.046 -3.330 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.184 -0.336 -3.204 1.00 0.00 H new ATOM 0 HG LEU A 2 -6.447 -0.335 -5.352 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -7.296 -2.668 -5.209 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.748 -2.491 -4.348 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.273 -2.563 -3.433 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.892 -0.758 -5.332 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.898 -0.631 -3.557 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.498 0.791 -4.550 1.00 0.00 H new ATOM 36 N LEU A 3 -5.706 0.860 -0.289 1.00 0.00 N ATOM 37 CA LEU A 3 -4.780 1.075 0.872 1.00 0.00 C ATOM 38 C LEU A 3 -3.429 0.390 0.645 1.00 0.00 C ATOM 39 O LEU A 3 -3.291 -0.806 0.813 1.00 0.00 O ATOM 40 CB LEU A 3 -5.482 0.455 2.074 1.00 0.00 C ATOM 41 CG LEU A 3 -6.733 1.267 2.404 1.00 0.00 C ATOM 42 CD1 LEU A 3 -7.616 0.468 3.360 1.00 0.00 C ATOM 43 CD2 LEU A 3 -6.326 2.584 3.069 1.00 0.00 C ATOM 0 H LEU A 3 -6.105 1.714 -0.678 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.572 2.136 1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.752 -0.579 1.858 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.810 0.436 2.932 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.283 1.478 1.487 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.510 1.045 3.598 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.905 -0.472 2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.064 0.260 4.277 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.219 3.164 3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -5.777 2.374 3.987 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.692 3.154 2.390 1.00 0.00 H new ATOM 55 N GLU A 4 -2.424 1.158 0.299 1.00 0.00 N ATOM 56 CA GLU A 4 -1.043 0.583 0.082 1.00 0.00 C ATOM 57 C GLU A 4 -1.087 -0.706 -0.748 1.00 0.00 C ATOM 58 O GLU A 4 -0.480 -1.706 -0.412 1.00 0.00 O ATOM 59 CB GLU A 4 -0.553 0.287 1.481 1.00 0.00 C ATOM 60 CG GLU A 4 0.370 1.412 1.944 1.00 0.00 C ATOM 61 CD GLU A 4 0.287 1.573 3.469 1.00 0.00 C ATOM 62 OE1 GLU A 4 -0.123 0.631 4.129 1.00 0.00 O ATOM 63 OE2 GLU A 4 0.642 2.636 3.949 1.00 0.00 O ATOM 0 H GLU A 4 -2.494 2.165 0.155 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.398 1.267 -0.469 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -1.399 0.192 2.162 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -0.022 -0.665 1.498 1.00 0.00 H new ATOM 0 HG2 GLU A 4 1.397 1.194 1.649 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.090 2.346 1.457 1.00 0.00 H new ATOM 70 N LEU A 5 -1.829 -0.679 -1.797 1.00 0.00 N ATOM 71 CA LEU A 5 -1.986 -1.868 -2.656 1.00 0.00 C ATOM 72 C LEU A 5 -2.381 -1.448 -4.053 1.00 0.00 C ATOM 73 O LEU A 5 -3.224 -2.049 -4.689 1.00 0.00 O ATOM 74 CB LEU A 5 -3.106 -2.615 -2.000 1.00 0.00 C ATOM 75 CG LEU A 5 -2.887 -4.128 -2.109 1.00 0.00 C ATOM 76 CD1 LEU A 5 -3.996 -4.862 -1.353 1.00 0.00 C ATOM 77 CD2 LEU A 5 -2.907 -4.550 -3.579 1.00 0.00 C ATOM 0 H LEU A 5 -2.351 0.141 -2.108 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.075 -2.458 -2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.176 -2.328 -0.951 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.053 -2.345 -2.468 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.920 -4.382 -1.675 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -3.839 -5.938 -1.431 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -3.977 -4.568 -0.304 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -4.963 -4.604 -1.785 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.751 -5.626 -3.651 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.871 -4.293 -4.018 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.113 -4.032 -4.117 1.00 0.00 H new ATOM 89 N ASP A 6 -1.775 -0.404 -4.506 1.00 0.00 N ATOM 90 CA ASP A 6 -2.062 0.168 -5.871 1.00 0.00 C ATOM 91 C ASP A 6 -1.417 1.519 -5.930 1.00 0.00 C ATOM 92 O ASP A 6 -0.564 1.767 -6.766 1.00 0.00 O ATOM 93 CB ASP A 6 -3.596 0.244 -6.013 1.00 0.00 C ATOM 94 CG ASP A 6 -4.033 1.274 -7.067 1.00 0.00 C ATOM 95 OD1 ASP A 6 -3.406 1.327 -8.112 1.00 0.00 O ATOM 96 OD2 ASP A 6 -4.987 1.990 -6.808 1.00 0.00 O ATOM 0 H ASP A 6 -1.065 0.107 -3.982 1.00 0.00 H new ATOM 0 HA ASP A 6 -1.667 -0.436 -6.688 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.983 -0.738 -6.285 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.036 0.504 -5.050 1.00 0.00 H new ATOM 101 N LYS A 7 -1.738 2.371 -5.005 1.00 0.00 N ATOM 102 CA LYS A 7 -1.064 3.662 -4.959 1.00 0.00 C ATOM 103 C LYS A 7 0.410 3.384 -4.668 1.00 0.00 C ATOM 104 O LYS A 7 1.299 3.921 -5.304 1.00 0.00 O ATOM 105 CB LYS A 7 -1.822 4.464 -3.874 1.00 0.00 C ATOM 106 CG LYS A 7 -0.904 5.460 -3.230 1.00 0.00 C ATOM 107 CD LYS A 7 -0.458 6.521 -4.239 1.00 0.00 C ATOM 108 CE LYS A 7 0.413 7.561 -3.530 1.00 0.00 C ATOM 109 NZ LYS A 7 -0.532 8.629 -3.096 1.00 0.00 N ATOM 0 H LYS A 7 -2.442 2.217 -4.283 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.077 4.249 -5.877 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.673 4.978 -4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.219 3.784 -3.120 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.410 5.939 -2.392 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.031 4.948 -2.825 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.101 6.055 -5.051 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.328 7.002 -4.686 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.933 7.124 -2.677 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.176 7.958 -4.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.006 9.378 -2.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.007 9.032 -3.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.243 8.224 -2.454 1.00 0.00 H new ATOM 123 N TRP A 8 0.644 2.458 -3.796 1.00 0.00 N ATOM 124 CA TRP A 8 2.028 2.014 -3.539 1.00 0.00 C ATOM 125 C TRP A 8 2.234 0.721 -4.326 1.00 0.00 C ATOM 126 O TRP A 8 3.129 -0.049 -4.037 1.00 0.00 O ATOM 127 CB TRP A 8 2.117 1.710 -2.048 1.00 0.00 C ATOM 128 CG TRP A 8 2.724 2.860 -1.341 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.071 3.654 -0.478 1.00 0.00 C ATOM 130 CD2 TRP A 8 4.085 3.352 -1.418 1.00 0.00 C ATOM 131 NE1 TRP A 8 2.942 4.630 -0.023 1.00 0.00 N ATOM 132 CE2 TRP A 8 4.202 4.481 -0.577 1.00 0.00 C ATOM 133 CE3 TRP A 8 5.217 2.932 -2.137 1.00 0.00 C ATOM 134 CZ2 TRP A 8 5.407 5.176 -0.454 1.00 0.00 C ATOM 135 CZ3 TRP A 8 6.431 3.625 -2.015 1.00 0.00 C ATOM 136 CH2 TRP A 8 6.527 4.746 -1.176 1.00 0.00 C ATOM 0 H TRP A 8 -0.072 1.985 -3.245 1.00 0.00 H new ATOM 0 HA TRP A 8 2.771 2.758 -3.827 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.123 1.508 -1.648 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.715 0.813 -1.885 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.036 3.549 -0.186 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.687 5.365 0.637 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.152 2.072 -2.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.474 6.038 0.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.296 3.294 -2.570 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.464 5.276 -1.087 1.00 0.00 H new ATOM 147 N ALA A 9 1.378 0.460 -5.319 1.00 0.00 N ATOM 148 CA ALA A 9 1.479 -0.816 -6.126 1.00 0.00 C ATOM 149 C ALA A 9 1.651 -1.991 -5.177 1.00 0.00 C ATOM 150 O ALA A 9 2.300 -2.973 -5.476 1.00 0.00 O ATOM 151 CB ALA A 9 2.716 -0.591 -6.935 1.00 0.00 C ATOM 0 H ALA A 9 0.618 1.080 -5.598 1.00 0.00 H new ATOM 0 HA ALA A 9 0.607 -1.036 -6.741 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.898 -1.458 -7.570 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.587 0.294 -7.558 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.565 -0.445 -6.268 1.00 0.00 H new ATOM 157 N SER A 10 1.094 -1.849 -4.006 1.00 0.00 N ATOM 158 CA SER A 10 1.240 -2.929 -2.957 1.00 0.00 C ATOM 159 C SER A 10 2.724 -3.203 -2.686 1.00 0.00 C ATOM 160 O SER A 10 3.345 -4.010 -3.354 1.00 0.00 O ATOM 161 CB SER A 10 0.553 -4.173 -3.528 1.00 0.00 C ATOM 162 OG SER A 10 1.166 -5.353 -3.017 1.00 0.00 O ATOM 0 H SER A 10 0.544 -1.039 -3.719 1.00 0.00 H new ATOM 0 HA SER A 10 0.790 -2.634 -2.009 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.506 -4.163 -3.269 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.615 -4.164 -4.616 1.00 0.00 H new ATOM 0 HG SER A 10 2.125 -5.336 -3.217 1.00 0.00 H new ATOM 168 N LEU A 11 3.296 -2.532 -1.718 1.00 0.00 N ATOM 169 CA LEU A 11 4.731 -2.739 -1.409 1.00 0.00 C ATOM 170 C LEU A 11 4.991 -4.188 -1.023 1.00 0.00 C ATOM 171 O LEU A 11 6.054 -4.720 -1.273 1.00 0.00 O ATOM 172 CB LEU A 11 5.084 -1.863 -0.186 1.00 0.00 C ATOM 173 CG LEU A 11 4.566 -0.424 -0.290 1.00 0.00 C ATOM 174 CD1 LEU A 11 3.263 -0.284 0.519 1.00 0.00 C ATOM 175 CD2 LEU A 11 5.614 0.502 0.328 1.00 0.00 C ATOM 0 H LEU A 11 2.822 -1.847 -1.129 1.00 0.00 H new ATOM 0 HA LEU A 11 5.326 -2.482 -2.285 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.672 -2.324 0.712 1.00 0.00 H new ATOM 0 HB3 LEU A 11 6.167 -1.842 -0.065 1.00 0.00 H new ATOM 0 HG LEU A 11 4.380 -0.171 -1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.896 0.740 0.444 1.00 0.00 H new ATOM 0 HD12 LEU A 11 2.513 -0.968 0.122 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.456 -0.524 1.564 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.269 1.534 0.267 1.00 0.00 H new ATOM 0 HD22 LEU A 11 5.767 0.232 1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 11 6.554 0.401 -0.214 1.00 0.00 H new ATOM 187 N TRP A 12 4.036 -4.811 -0.393 1.00 0.00 N ATOM 188 CA TRP A 12 4.225 -6.207 0.070 1.00 0.00 C ATOM 189 C TRP A 12 2.925 -7.006 -0.170 1.00 0.00 C ATOM 190 O TRP A 12 1.846 -6.447 -0.089 1.00 0.00 O ATOM 191 CB TRP A 12 4.505 -6.042 1.582 1.00 0.00 C ATOM 192 CG TRP A 12 5.723 -5.186 1.808 1.00 0.00 C ATOM 193 CD1 TRP A 12 6.889 -5.361 1.175 1.00 0.00 C ATOM 194 CD2 TRP A 12 5.917 -4.040 2.704 1.00 0.00 C ATOM 195 NE1 TRP A 12 7.799 -4.420 1.615 1.00 0.00 N ATOM 196 CE2 TRP A 12 7.249 -3.583 2.560 1.00 0.00 C ATOM 197 CE3 TRP A 12 5.087 -3.362 3.618 1.00 0.00 C ATOM 198 CZ2 TRP A 12 7.739 -2.500 3.292 1.00 0.00 C ATOM 199 CZ3 TRP A 12 5.578 -2.271 4.353 1.00 0.00 C ATOM 200 CH2 TRP A 12 6.901 -1.843 4.192 1.00 0.00 C ATOM 0 H TRP A 12 3.125 -4.406 -0.178 1.00 0.00 H new ATOM 0 HA TRP A 12 5.021 -6.744 -0.446 1.00 0.00 H new ATOM 0 HB2 TRP A 12 3.641 -5.590 2.070 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.653 -7.021 2.038 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.088 -6.121 0.434 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.760 -4.353 1.281 1.00 0.00 H new ATOM 0 HE3 TRP A 12 4.065 -3.684 3.755 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.760 -2.173 3.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.930 -1.758 5.048 1.00 0.00 H new ATOM 0 HH2 TRP A 12 7.272 -1.005 4.764 1.00 0.00 H new ATOM 211 N ASN A 13 2.997 -8.296 -0.460 1.00 0.00 N ATOM 212 CA ASN A 13 1.734 -9.077 -0.694 1.00 0.00 C ATOM 213 C ASN A 13 0.817 -8.990 0.531 1.00 0.00 C ATOM 214 O ASN A 13 1.309 -9.195 1.629 1.00 0.00 O ATOM 215 CB ASN A 13 2.174 -10.528 -0.922 1.00 0.00 C ATOM 216 CG ASN A 13 0.977 -11.341 -1.421 1.00 0.00 C ATOM 217 OD1 ASN A 13 0.242 -11.906 -0.637 1.00 0.00 O ATOM 218 ND2 ASN A 13 0.749 -11.423 -2.705 1.00 0.00 N ATOM 219 OXT ASN A 13 -0.357 -8.720 0.350 1.00 0.00 O ATOM 0 H ASN A 13 3.862 -8.830 -0.543 1.00 0.00 H new ATOM 0 HA ASN A 13 1.176 -8.686 -1.545 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.984 -10.565 -1.650 1.00 0.00 H new ATOM 0 HB3 ASN A 13 2.558 -10.955 0.004 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.046 -11.962 -3.048 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.366 -10.948 -3.364 1.00 0.00 H new TER 226 ASN A 13