USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -0.781 X(o=-0.78,f=-1.2) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.259 6.009 1.791 1.00 0.00 N ATOM 15 CA TRP A 2 -2.007 4.573 1.855 1.00 0.00 C ATOM 16 C TRP A 2 -3.264 3.709 1.715 1.00 0.00 C ATOM 17 O TRP A 2 -4.230 3.874 2.446 1.00 0.00 O ATOM 18 CB TRP A 2 -1.228 4.246 3.131 1.00 0.00 C ATOM 19 CG TRP A 2 0.158 4.811 3.131 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.609 5.833 3.897 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.297 4.373 2.331 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.939 6.076 3.600 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.411 5.205 2.638 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.506 3.331 1.402 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.656 5.054 2.010 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.764 3.135 0.799 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.831 4.008 1.084 1.00 0.00 C ATOM 0 HA TRP A 2 -1.403 4.316 0.984 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.772 4.634 3.992 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.173 3.164 3.249 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.023 6.374 4.625 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.500 6.807 4.037 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.688 2.673 1.149 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.468 5.730 2.233 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.910 2.312 0.115 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.783 3.875 0.592 1.00 0.00 H new ATOM 38 N THR A 3 -3.211 2.769 0.763 1.00 0.00 N ATOM 39 CA THR A 3 -4.254 1.790 0.427 1.00 0.00 C ATOM 40 C THR A 3 -3.681 0.370 0.524 1.00 0.00 C ATOM 41 O THR A 3 -2.538 0.129 0.130 1.00 0.00 O ATOM 42 CB THR A 3 -4.792 2.075 -0.985 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.222 3.416 -1.056 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.990 1.199 -1.351 1.00 0.00 C ATOM 0 H THR A 3 -2.388 2.665 0.170 1.00 0.00 H new ATOM 0 HA THR A 3 -5.080 1.873 1.133 1.00 0.00 H new ATOM 0 HB THR A 3 -3.978 1.863 -1.678 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.564 3.603 -1.955 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.326 1.445 -2.358 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.699 0.149 -1.312 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.800 1.377 -0.644 1.00 0.00 H new ATOM 52 N TRP A 4 -4.462 -0.555 1.092 1.00 0.00 N ATOM 53 CA TRP A 4 -4.116 -1.968 1.270 1.00 0.00 C ATOM 54 C TRP A 4 -4.420 -2.802 0.016 1.00 0.00 C ATOM 55 O TRP A 4 -5.556 -2.863 -0.462 1.00 0.00 O ATOM 56 CB TRP A 4 -4.853 -2.528 2.499 1.00 0.00 C ATOM 57 CG TRP A 4 -4.757 -4.015 2.685 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.690 -4.909 2.288 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.689 -4.805 3.295 1.00 0.00 C ATOM 60 NE1 TRP A 4 -5.258 -6.190 2.567 1.00 0.00 N ATOM 61 CE2 TRP A 4 -4.031 -6.183 3.191 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.469 -4.499 3.933 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -3.197 -7.203 3.670 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.642 -5.509 4.456 1.00 0.00 C ATOM 65 CH2 TRP A 4 -2.001 -6.859 4.319 1.00 0.00 C ATOM 0 H TRP A 4 -5.389 -0.330 1.454 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.040 -2.036 1.434 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.459 -2.041 3.391 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.906 -2.255 2.426 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.632 -4.659 1.823 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.782 -7.035 2.340 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.163 -3.467 4.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.471 -8.240 3.541 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.727 -5.245 4.965 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.358 -7.632 4.713 1.00 0.00 H new ATOM 76 N GLU A 5 -3.402 -3.506 -0.481 1.00 0.00 N ATOM 77 CA GLU A 5 -3.483 -4.284 -1.703 1.00 0.00 C ATOM 78 C GLU A 5 -2.604 -5.532 -1.556 1.00 0.00 C ATOM 79 O GLU A 5 -1.509 -5.421 -1.014 1.00 0.00 O ATOM 80 CB GLU A 5 -2.964 -3.410 -2.860 1.00 0.00 C ATOM 81 CG GLU A 5 -3.207 -3.987 -4.259 1.00 0.00 C ATOM 82 CD GLU A 5 -2.769 -2.997 -5.341 1.00 0.00 C ATOM 83 OE1 GLU A 5 -3.485 -1.987 -5.517 1.00 0.00 O ATOM 84 OE2 GLU A 5 -1.719 -3.262 -5.967 1.00 0.00 O ATOM 0 H GLU A 5 -2.486 -3.548 -0.033 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.510 -4.592 -1.902 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.439 -2.431 -2.798 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.893 -3.254 -2.727 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.658 -4.922 -4.372 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.264 -4.222 -4.381 1.00 0.00 H new ATOM 91 N ASN A 6 -3.025 -6.694 -2.069 1.00 0.00 N ATOM 92 CA ASN A 6 -2.204 -7.906 -2.249 1.00 0.00 C ATOM 93 C ASN A 6 -1.276 -8.355 -1.079 1.00 0.00 C ATOM 94 O ASN A 6 -0.338 -9.109 -1.327 1.00 0.00 O ATOM 95 CB ASN A 6 -1.447 -7.742 -3.589 1.00 0.00 C ATOM 96 CG ASN A 6 -2.362 -7.463 -4.780 1.00 0.00 C ATOM 97 OD1 ASN A 6 -3.564 -7.682 -4.749 1.00 0.00 O ATOM 98 ND2 ASN A 6 -1.833 -6.928 -5.863 1.00 0.00 N ATOM 0 H ASN A 6 -3.986 -6.825 -2.384 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.897 -8.747 -2.258 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.730 -6.926 -3.494 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -0.875 -8.648 -3.786 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.426 -6.702 -6.662 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.831 -6.740 -5.902 1.00 0.00 H new ATOM 105 N GLY A 7 -1.516 -7.935 0.173 1.00 0.00 N ATOM 106 CA GLY A 7 -0.675 -8.237 1.348 1.00 0.00 C ATOM 107 C GLY A 7 0.262 -7.101 1.790 1.00 0.00 C ATOM 108 O GLY A 7 1.079 -7.313 2.684 1.00 0.00 O ATOM 0 H GLY A 7 -2.325 -7.358 0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.325 -8.496 2.184 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.073 -9.118 1.127 1.00 0.00 H new ATOM 112 N LYS A 8 0.182 -5.923 1.157 1.00 0.00 N ATOM 113 CA LYS A 8 1.024 -4.749 1.410 1.00 0.00 C ATOM 114 C LYS A 8 0.185 -3.465 1.419 1.00 0.00 C ATOM 115 O LYS A 8 -1.030 -3.458 1.209 1.00 0.00 O ATOM 116 CB LYS A 8 2.143 -4.673 0.336 1.00 0.00 C ATOM 117 CG LYS A 8 3.538 -4.340 0.908 1.00 0.00 C ATOM 118 CD LYS A 8 4.559 -4.044 -0.206 1.00 0.00 C ATOM 119 CE LYS A 8 5.980 -3.894 0.357 1.00 0.00 C ATOM 120 NZ LYS A 8 6.962 -3.535 -0.685 1.00 0.00 N ATOM 0 H LYS A 8 -0.504 -5.756 0.421 1.00 0.00 H new ATOM 0 HA LYS A 8 1.483 -4.847 2.394 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.195 -5.627 -0.189 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.874 -3.917 -0.402 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.463 -3.477 1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.892 -5.175 1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.541 -4.849 -0.941 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.275 -3.130 -0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.982 -3.129 1.133 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.281 -4.829 0.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.905 -3.445 -0.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.982 -4.277 -1.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.692 -2.630 -1.120 1.00 0.00 H new ATOM 134 N TRP A 9 0.887 -2.355 1.615 1.00 0.00 N ATOM 135 CA TRP A 9 0.395 -0.996 1.465 1.00 0.00 C ATOM 136 C TRP A 9 1.015 -0.352 0.213 1.00 0.00 C ATOM 137 O TRP A 9 2.194 -0.555 -0.074 1.00 0.00 O ATOM 138 CB TRP A 9 0.757 -0.220 2.739 1.00 0.00 C ATOM 139 CG TRP A 9 0.022 -0.642 3.977 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.527 -1.375 4.998 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.351 -0.324 4.354 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.414 -1.467 6.008 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.582 -0.815 5.674 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.416 0.350 3.725 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.791 -0.599 6.353 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.639 0.561 4.389 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.823 0.098 5.702 1.00 0.00 C ATOM 0 H TRP A 9 1.867 -2.383 1.898 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.687 -0.984 1.333 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.827 -0.326 2.918 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.566 0.839 2.566 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.511 -1.819 5.020 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.263 -1.956 6.890 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.292 0.711 2.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.926 -0.963 7.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.440 1.082 3.886 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.758 0.278 6.212 1.00 0.00 H new ATOM 158 N THR A 10 0.233 0.470 -0.494 1.00 0.00 N ATOM 159 CA THR A 10 0.654 1.309 -1.631 1.00 0.00 C ATOM 160 C THR A 10 0.066 2.718 -1.495 1.00 0.00 C ATOM 161 O THR A 10 -0.978 2.908 -0.869 1.00 0.00 O ATOM 162 CB THR A 10 0.284 0.655 -2.978 1.00 0.00 C ATOM 163 OG1 THR A 10 0.521 1.565 -4.027 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.168 0.186 -3.099 1.00 0.00 C ATOM 0 H THR A 10 -0.759 0.577 -0.282 1.00 0.00 H new ATOM 0 HA THR A 10 1.740 1.397 -1.615 1.00 0.00 H new ATOM 0 HB THR A 10 0.913 -0.233 -3.036 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.287 1.147 -4.882 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.326 -0.259 -4.082 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.376 -0.555 -2.327 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.837 1.037 -2.974 1.00 0.00 H new ATOM 172 N TRP A 11 0.774 3.738 -1.989 1.00 0.00 N ATOM 173 CA TRP A 11 0.268 5.107 -2.059 1.00 0.00 C ATOM 174 C TRP A 11 -0.684 5.256 -3.260 1.00 0.00 C ATOM 175 O TRP A 11 -0.244 5.510 -4.379 1.00 0.00 O ATOM 176 CB TRP A 11 1.455 6.082 -2.063 1.00 0.00 C ATOM 177 CG TRP A 11 1.117 7.535 -1.947 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.948 8.402 -2.970 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.952 8.317 -0.729 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.713 9.670 -2.466 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.738 9.680 -1.086 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.973 8.002 0.645 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.578 10.690 -0.123 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.791 8.999 1.619 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.604 10.342 1.240 1.00 0.00 C ATOM 0 H TRP A 11 1.721 3.633 -2.354 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.330 5.352 -1.181 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.118 5.818 -1.239 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.017 5.934 -2.985 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.990 8.145 -4.018 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.543 10.494 -3.043 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.131 6.979 0.954 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.437 11.718 -0.424 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.795 8.733 2.666 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.481 11.104 1.995 1.00 0.00 H new