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=-0.00572 K(o=-0.0057,f=-0.98) 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 -2.611 6.346 2.100 1.00 0.00 N ATOM 15 CA TRP A 2 -2.266 4.947 1.831 1.00 0.00 C ATOM 16 C TRP A 2 -3.505 4.048 1.695 1.00 0.00 C ATOM 17 O TRP A 2 -4.499 4.245 2.390 1.00 0.00 O ATOM 18 CB TRP A 2 -1.356 4.423 2.957 1.00 0.00 C ATOM 19 CG TRP A 2 0.030 4.998 3.021 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.448 5.993 3.839 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.223 4.544 2.309 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.804 6.203 3.658 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.337 5.320 2.743 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.481 3.516 1.377 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.637 5.110 2.259 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.784 3.281 0.893 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.858 4.081 1.325 1.00 0.00 C ATOM 0 HA TRP A 2 -1.744 4.913 0.874 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.849 4.614 3.910 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.272 3.341 2.852 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.180 6.539 4.527 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.342 6.922 4.142 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.666 2.899 1.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.455 5.728 2.598 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.959 2.483 0.187 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.852 3.905 0.940 1.00 0.00 H new ATOM 38 N THR A 3 -3.407 3.013 0.849 1.00 0.00 N ATOM 39 CA THR A 3 -4.420 1.958 0.641 1.00 0.00 C ATOM 40 C THR A 3 -3.769 0.567 0.616 1.00 0.00 C ATOM 41 O THR A 3 -2.595 0.435 0.264 1.00 0.00 O ATOM 42 CB THR A 3 -5.207 2.186 -0.662 1.00 0.00 C ATOM 43 OG1 THR A 3 -4.333 2.232 -1.767 1.00 0.00 O ATOM 44 CG2 THR A 3 -6.032 3.473 -0.661 1.00 0.00 C ATOM 0 H THR A 3 -2.584 2.878 0.262 1.00 0.00 H new ATOM 0 HA THR A 3 -5.115 2.008 1.479 1.00 0.00 H new ATOM 0 HB THR A 3 -5.894 1.343 -0.735 1.00 0.00 H new ATOM 0 HG1 THR A 3 -4.850 2.376 -2.587 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.560 3.568 -1.610 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.755 3.441 0.154 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.371 4.329 -0.526 1.00 0.00 H new ATOM 52 N TRP A 4 -4.506 -0.468 1.043 1.00 0.00 N ATOM 53 CA TRP A 4 -4.021 -1.853 1.134 1.00 0.00 C ATOM 54 C TRP A 4 -4.217 -2.630 -0.173 1.00 0.00 C ATOM 55 O TRP A 4 -5.304 -2.634 -0.758 1.00 0.00 O ATOM 56 CB TRP A 4 -4.747 -2.580 2.272 1.00 0.00 C ATOM 57 CG TRP A 4 -4.481 -4.057 2.387 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.253 -5.020 1.834 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.404 -4.765 3.078 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.778 -6.265 2.196 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.655 -6.166 2.991 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.241 -4.372 3.772 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.839 -7.118 3.619 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.395 -5.316 4.384 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.702 -6.686 4.326 1.00 0.00 C ATOM 0 H TRP A 4 -5.476 -0.364 1.341 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.950 -1.808 1.332 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.470 -2.107 3.214 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.819 -2.433 2.145 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.112 -4.842 1.204 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.204 -7.147 1.911 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.994 -3.323 3.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.080 -8.169 3.561 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.506 -4.986 4.901 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.067 -7.405 4.823 1.00 0.00 H new ATOM 76 N GLU A 5 -3.192 -3.381 -0.577 1.00 0.00 N ATOM 77 CA GLU A 5 -3.203 -4.152 -1.804 1.00 0.00 C ATOM 78 C GLU A 5 -2.370 -5.436 -1.640 1.00 0.00 C ATOM 79 O GLU A 5 -1.167 -5.365 -1.389 1.00 0.00 O ATOM 80 CB GLU A 5 -2.665 -3.272 -2.945 1.00 0.00 C ATOM 81 CG GLU A 5 -2.880 -3.887 -4.336 1.00 0.00 C ATOM 82 CD GLU A 5 -1.762 -3.475 -5.293 1.00 0.00 C ATOM 83 OE1 GLU A 5 -1.729 -2.277 -5.653 1.00 0.00 O ATOM 84 OE2 GLU A 5 -0.952 -4.364 -5.637 1.00 0.00 O ATOM 0 H GLU A 5 -2.323 -3.467 -0.049 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.221 -4.458 -2.044 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -3.154 -2.298 -2.906 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.600 -3.100 -2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.914 -4.974 -4.256 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -3.842 -3.566 -4.735 1.00 0.00 H new ATOM 91 N ASN A 6 -3.000 -6.611 -1.776 1.00 0.00 N ATOM 92 CA ASN A 6 -2.334 -7.914 -1.924 1.00 0.00 C ATOM 93 C ASN A 6 -1.186 -8.222 -0.934 1.00 0.00 C ATOM 94 O ASN A 6 -0.152 -8.766 -1.318 1.00 0.00 O ATOM 95 CB ASN A 6 -1.938 -8.046 -3.413 1.00 0.00 C ATOM 96 CG ASN A 6 -3.145 -8.279 -4.311 1.00 0.00 C ATOM 97 OD1 ASN A 6 -4.196 -8.736 -3.887 1.00 0.00 O ATOM 98 ND2 ASN A 6 -3.040 -7.977 -5.587 1.00 0.00 N ATOM 0 H ASN A 6 -4.017 -6.684 -1.786 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.040 -8.693 -1.636 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.420 -7.141 -3.731 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.236 -8.872 -3.529 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -3.832 -8.125 -6.213 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.167 -7.595 -5.950 1.00 0.00 H new ATOM 105 N GLY A 7 -1.382 -7.919 0.356 1.00 0.00 N ATOM 106 CA GLY A 7 -0.405 -8.205 1.415 1.00 0.00 C ATOM 107 C GLY A 7 0.500 -7.019 1.759 1.00 0.00 C ATOM 108 O GLY A 7 1.312 -7.131 2.675 1.00 0.00 O ATOM 0 H GLY A 7 -2.230 -7.465 0.697 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.938 -8.516 2.314 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.216 -9.046 1.106 1.00 0.00 H new ATOM 112 N LYS A 8 0.365 -5.899 1.037 1.00 0.00 N ATOM 113 CA LYS A 8 1.173 -4.684 1.167 1.00 0.00 C ATOM 114 C LYS A 8 0.290 -3.426 1.186 1.00 0.00 C ATOM 115 O LYS A 8 -0.931 -3.490 1.059 1.00 0.00 O ATOM 116 CB LYS A 8 2.226 -4.694 0.034 1.00 0.00 C ATOM 117 CG LYS A 8 3.443 -5.525 0.471 1.00 0.00 C ATOM 118 CD LYS A 8 4.452 -5.755 -0.658 1.00 0.00 C ATOM 119 CE LYS A 8 5.713 -6.393 -0.064 1.00 0.00 C ATOM 120 NZ LYS A 8 6.688 -6.765 -1.102 1.00 0.00 N ATOM 0 H LYS A 8 -0.346 -5.814 0.311 1.00 0.00 H new ATOM 0 HA LYS A 8 1.699 -4.663 2.122 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.794 -5.113 -0.875 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.533 -3.675 -0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.942 -5.020 1.298 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.101 -6.490 0.846 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.024 -6.404 -1.422 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.698 -4.811 -1.143 1.00 0.00 H new ATOM 0 HE2 LYS A 8 6.176 -5.696 0.635 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.436 -7.279 0.506 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.524 -7.192 -0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.256 -7.450 -1.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.974 -5.916 -1.630 1.00 0.00 H new ATOM 134 N TRP A 9 0.922 -2.263 1.352 1.00 0.00 N ATOM 135 CA TRP A 9 0.292 -0.942 1.290 1.00 0.00 C ATOM 136 C TRP A 9 0.878 -0.172 0.096 1.00 0.00 C ATOM 137 O TRP A 9 2.062 -0.318 -0.208 1.00 0.00 O ATOM 138 CB TRP A 9 0.524 -0.160 2.603 1.00 0.00 C ATOM 139 CG TRP A 9 -0.178 -0.608 3.860 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.389 -1.304 4.873 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.521 -0.262 4.330 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.497 -1.401 5.930 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.680 -0.746 5.662 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.600 0.474 3.793 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.834 -0.495 6.426 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.768 0.715 4.535 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.882 0.246 5.854 1.00 0.00 C ATOM 0 H TRP A 9 1.923 -2.213 1.540 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.784 -1.060 1.161 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.595 -0.168 2.805 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.242 0.877 2.421 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.385 -1.721 4.858 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.300 -1.896 6.800 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.525 0.861 2.787 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.913 -0.866 7.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.584 1.264 4.088 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.773 0.454 6.427 1.00 0.00 H new ATOM 158 N THR A 10 0.069 0.681 -0.539 1.00 0.00 N ATOM 159 CA THR A 10 0.446 1.556 -1.665 1.00 0.00 C ATOM 160 C THR A 10 -0.192 2.951 -1.527 1.00 0.00 C ATOM 161 O THR A 10 -1.281 3.099 -0.963 1.00 0.00 O ATOM 162 CB THR A 10 0.108 0.867 -2.999 1.00 0.00 C ATOM 163 OG1 THR A 10 0.529 1.687 -4.061 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.371 0.515 -3.188 1.00 0.00 C ATOM 0 H THR A 10 -0.910 0.789 -0.275 1.00 0.00 H new ATOM 0 HA THR A 10 1.524 1.720 -1.648 1.00 0.00 H new ATOM 0 HB THR A 10 0.639 -0.085 -2.985 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.318 1.252 -4.914 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.510 0.034 -4.156 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.687 -0.164 -2.397 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.970 1.425 -3.146 1.00 0.00 H new ATOM 172 N TRP A 11 0.536 3.999 -1.939 1.00 0.00 N ATOM 173 CA TRP A 11 0.088 5.397 -1.876 1.00 0.00 C ATOM 174 C TRP A 11 -0.870 5.718 -3.032 1.00 0.00 C ATOM 175 O TRP A 11 -0.751 5.154 -4.120 1.00 0.00 O ATOM 176 CB TRP A 11 1.312 6.331 -1.883 1.00 0.00 C ATOM 177 CG TRP A 11 1.043 7.805 -1.739 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.977 8.709 -2.744 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.852 8.571 -0.512 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.751 9.971 -2.221 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.702 9.949 -0.841 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.807 8.234 0.852 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.559 10.946 0.140 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.658 9.214 1.847 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.556 10.574 1.497 1.00 0.00 C ATOM 0 H TRP A 11 1.471 3.896 -2.333 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.463 5.554 -0.949 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.976 6.026 -1.074 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.853 6.174 -2.816 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.084 8.481 -3.794 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.635 10.813 -2.785 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.889 7.197 1.142 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.453 11.983 -0.144 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.621 8.923 2.886 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.476 11.328 2.266 1.00 0.00 H new