USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 138:sc= 0.15 (180deg=-0.00573) USER MOD Single : A 5 GLN : amide:sc= -1.57 X(o=-1.6,f=-1.7) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl -135:sc= 0 (180deg=-0.14) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0.0668 X(o=0.067,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.945 -16.274 -16.352 1.00 0.00 N ATOM 2 CA MET A 1 8.723 -15.866 -15.601 1.00 0.00 C ATOM 3 C MET A 1 8.889 -14.423 -15.186 1.00 0.00 C ATOM 4 O MET A 1 10.021 -13.952 -15.072 1.00 0.00 O ATOM 5 CB MET A 1 8.495 -16.823 -14.390 1.00 0.00 C ATOM 6 CG MET A 1 9.727 -17.101 -13.492 1.00 0.00 C ATOM 7 SD MET A 1 9.300 -17.427 -11.753 1.00 0.00 S ATOM 8 CE MET A 1 10.184 -15.994 -11.071 1.00 0.00 C ATOM 0 H1 MET A 1 10.231 -17.229 -16.057 1.00 0.00 H new ATOM 0 H2 MET A 1 9.742 -16.273 -17.372 1.00 0.00 H new ATOM 0 H3 MET A 1 10.715 -15.605 -16.151 1.00 0.00 H new ATOM 0 HA MET A 1 7.832 -15.944 -16.224 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.705 -16.404 -13.767 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.128 -17.776 -14.771 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.271 -17.957 -13.891 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.401 -16.245 -13.538 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.067 -15.976 -9.987 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.243 -16.067 -11.320 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.774 -15.078 -11.495 1.00 0.00 H new ATOM 20 N GLU A 2 7.752 -13.735 -14.981 1.00 0.00 N ATOM 21 CA GLU A 2 7.541 -12.355 -14.593 1.00 0.00 C ATOM 22 C GLU A 2 7.152 -12.234 -13.122 1.00 0.00 C ATOM 23 O GLU A 2 7.007 -13.222 -12.406 1.00 0.00 O ATOM 24 CB GLU A 2 6.431 -11.762 -15.523 1.00 0.00 C ATOM 25 CG GLU A 2 5.092 -12.569 -15.620 1.00 0.00 C ATOM 26 CD GLU A 2 5.197 -13.837 -16.478 1.00 0.00 C ATOM 27 OE1 GLU A 2 5.592 -14.888 -15.899 1.00 0.00 O ATOM 28 OE2 GLU A 2 4.941 -13.784 -17.705 1.00 0.00 O ATOM 0 H GLU A 2 6.855 -14.206 -15.103 1.00 0.00 H new ATOM 0 HA GLU A 2 8.469 -11.795 -14.708 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.198 -10.755 -15.176 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.844 -11.665 -16.527 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.771 -12.846 -14.616 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.318 -11.923 -16.035 1.00 0.00 H new ATOM 35 N GLU A 3 6.975 -10.982 -12.627 1.00 0.00 N ATOM 36 CA GLU A 3 6.615 -10.610 -11.270 1.00 0.00 C ATOM 37 C GLU A 3 5.163 -10.131 -11.139 1.00 0.00 C ATOM 38 O GLU A 3 4.798 -9.453 -10.175 1.00 0.00 O ATOM 39 CB GLU A 3 7.631 -9.533 -10.749 1.00 0.00 C ATOM 40 CG GLU A 3 8.491 -8.788 -11.810 1.00 0.00 C ATOM 41 CD GLU A 3 7.609 -8.052 -12.800 1.00 0.00 C ATOM 42 OE1 GLU A 3 7.215 -6.900 -12.505 1.00 0.00 O ATOM 43 OE2 GLU A 3 7.299 -8.679 -13.851 1.00 0.00 O ATOM 0 H GLU A 3 7.093 -10.162 -13.222 1.00 0.00 H new ATOM 0 HA GLU A 3 6.676 -11.503 -10.648 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.071 -8.787 -10.185 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.309 -10.020 -10.048 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.156 -8.081 -11.314 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.122 -9.502 -12.339 1.00 0.00 H new ATOM 50 N LEU A 4 4.279 -10.483 -12.116 1.00 0.00 N ATOM 51 CA LEU A 4 2.871 -10.137 -12.173 1.00 0.00 C ATOM 52 C LEU A 4 2.004 -10.965 -11.182 1.00 0.00 C ATOM 53 O LEU A 4 2.246 -12.150 -10.953 1.00 0.00 O ATOM 54 CB LEU A 4 2.335 -10.414 -13.596 1.00 0.00 C ATOM 55 CG LEU A 4 0.857 -10.032 -13.834 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.457 -8.687 -13.225 1.00 0.00 C ATOM 57 CD2 LEU A 4 0.558 -9.961 -15.322 1.00 0.00 C ATOM 0 H LEU A 4 4.568 -11.045 -12.917 1.00 0.00 H new ATOM 0 HA LEU A 4 2.798 -9.084 -11.902 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.953 -9.870 -14.311 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.457 -11.475 -13.812 1.00 0.00 H new ATOM 0 HG LEU A 4 0.282 -10.816 -13.341 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.594 -8.491 -13.435 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.612 -8.715 -12.146 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.068 -7.895 -13.659 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.487 -9.691 -15.471 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.197 -9.209 -15.786 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.750 -10.932 -15.778 1.00 0.00 H new ATOM 69 N GLN A 5 0.971 -10.325 -10.578 1.00 0.00 N ATOM 70 CA GLN A 5 0.014 -10.823 -9.627 1.00 0.00 C ATOM 71 C GLN A 5 -1.324 -11.182 -10.290 1.00 0.00 C ATOM 72 O GLN A 5 -1.648 -12.363 -10.404 1.00 0.00 O ATOM 73 CB GLN A 5 -0.156 -9.782 -8.455 1.00 0.00 C ATOM 74 CG GLN A 5 0.172 -8.269 -8.702 1.00 0.00 C ATOM 75 CD GLN A 5 1.609 -7.925 -9.105 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.786 -7.216 -10.087 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.650 -8.476 -8.450 1.00 0.00 N ATOM 0 H GLN A 5 0.792 -9.343 -10.786 1.00 0.00 H new ATOM 0 HA GLN A 5 0.392 -11.754 -9.206 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.191 -9.839 -8.117 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.469 -10.119 -7.628 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.496 -7.901 -9.481 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.066 -7.718 -7.792 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.485 -9.064 -7.633 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.603 -8.305 -8.771 1.00 0.00 H new ATOM 86 N ASP A 6 -2.133 -10.175 -10.731 1.00 0.00 N ATOM 87 CA ASP A 6 -3.437 -10.371 -11.369 1.00 0.00 C ATOM 88 C ASP A 6 -3.527 -9.771 -12.791 1.00 0.00 C ATOM 89 O ASP A 6 -2.819 -10.191 -13.706 1.00 0.00 O ATOM 90 CB ASP A 6 -4.573 -9.816 -10.442 1.00 0.00 C ATOM 91 CG ASP A 6 -4.614 -10.536 -9.098 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.903 -10.076 -8.164 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.370 -11.539 -8.981 1.00 0.00 O ATOM 0 H ASP A 6 -1.877 -9.191 -10.644 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.569 -11.445 -11.500 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.419 -8.750 -10.278 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.535 -9.926 -10.942 1.00 0.00 H new ATOM 98 N ASP A 7 -4.421 -8.767 -13.017 1.00 0.00 N ATOM 99 CA ASP A 7 -4.719 -8.034 -14.251 1.00 0.00 C ATOM 100 C ASP A 7 -3.669 -7.010 -14.731 1.00 0.00 C ATOM 101 O ASP A 7 -3.602 -5.882 -14.249 1.00 0.00 O ATOM 102 CB ASP A 7 -6.140 -7.367 -14.113 1.00 0.00 C ATOM 103 CG ASP A 7 -6.398 -6.736 -12.739 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.312 -7.473 -11.719 1.00 0.00 O ATOM 105 OD2 ASP A 7 -6.725 -5.524 -12.695 1.00 0.00 O ATOM 0 H ASP A 7 -5.003 -8.427 -12.251 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.696 -8.784 -15.041 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.247 -6.600 -14.880 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.904 -8.120 -14.306 1.00 0.00 H new ATOM 110 N TYR A 8 -2.810 -7.403 -15.713 1.00 0.00 N ATOM 111 CA TYR A 8 -1.756 -6.568 -16.278 1.00 0.00 C ATOM 112 C TYR A 8 -1.292 -7.127 -17.621 1.00 0.00 C ATOM 113 O TYR A 8 -1.600 -8.258 -17.990 1.00 0.00 O ATOM 114 CB TYR A 8 -0.758 -6.168 -15.155 1.00 0.00 C ATOM 115 CG TYR A 8 0.689 -5.942 -15.426 1.00 0.00 C ATOM 116 CD1 TYR A 8 1.471 -6.844 -16.084 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.270 -4.797 -14.986 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.781 -6.651 -16.314 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.590 -4.578 -15.203 1.00 0.00 C ATOM 120 CZ TYR A 8 3.374 -5.496 -15.871 1.00 0.00 C ATOM 121 OH TYR A 8 4.742 -5.259 -16.093 1.00 0.00 O ATOM 0 H TYR A 8 -2.847 -8.333 -16.131 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.079 -5.582 -16.611 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.140 -5.251 -14.707 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.817 -6.944 -14.392 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.016 -7.758 -16.437 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.680 -4.059 -14.462 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.359 -7.396 -16.841 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.039 -3.663 -14.845 1.00 0.00 H new ATOM 0 HH TYR A 8 4.990 -4.391 -15.712 1.00 0.00 H new ATOM 131 N GLU A 9 -0.523 -6.292 -18.359 1.00 0.00 N ATOM 132 CA GLU A 9 0.070 -6.521 -19.660 1.00 0.00 C ATOM 133 C GLU A 9 1.169 -5.475 -19.662 1.00 0.00 C ATOM 134 O GLU A 9 0.949 -4.376 -19.145 1.00 0.00 O ATOM 135 CB GLU A 9 -0.984 -6.279 -20.784 1.00 0.00 C ATOM 136 CG GLU A 9 -0.525 -6.424 -22.259 1.00 0.00 C ATOM 137 CD GLU A 9 -1.668 -6.012 -23.195 1.00 0.00 C ATOM 138 OE1 GLU A 9 -1.935 -4.783 -23.272 1.00 0.00 O ATOM 139 OE2 GLU A 9 -2.289 -6.911 -23.828 1.00 0.00 O ATOM 0 H GLU A 9 -0.292 -5.362 -18.010 1.00 0.00 H new ATOM 0 HA GLU A 9 0.434 -7.533 -19.838 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.810 -6.972 -20.622 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.383 -5.273 -20.656 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.351 -5.801 -22.441 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.230 -7.454 -22.459 1.00 0.00 H new ATOM 146 N ASP A 10 2.388 -5.730 -20.214 1.00 0.00 N ATOM 147 CA ASP A 10 3.535 -4.814 -20.277 1.00 0.00 C ATOM 148 C ASP A 10 3.439 -3.703 -21.341 1.00 0.00 C ATOM 149 O ASP A 10 4.325 -3.470 -22.161 1.00 0.00 O ATOM 150 CB ASP A 10 4.878 -5.624 -20.362 1.00 0.00 C ATOM 151 CG ASP A 10 4.854 -6.775 -21.374 1.00 0.00 C ATOM 152 OD1 ASP A 10 3.871 -7.573 -21.346 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.820 -6.871 -22.179 1.00 0.00 O ATOM 0 H ASP A 10 2.595 -6.630 -20.646 1.00 0.00 H new ATOM 0 HA ASP A 10 3.519 -4.256 -19.341 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.685 -4.941 -20.625 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.110 -6.027 -19.376 1.00 0.00 H new ATOM 158 N MET A 11 2.297 -2.975 -21.314 1.00 0.00 N ATOM 159 CA MET A 11 1.945 -1.867 -22.193 1.00 0.00 C ATOM 160 C MET A 11 1.692 -0.628 -21.339 1.00 0.00 C ATOM 161 O MET A 11 1.114 0.372 -21.764 1.00 0.00 O ATOM 162 CB MET A 11 0.719 -2.239 -23.079 1.00 0.00 C ATOM 163 CG MET A 11 0.840 -1.707 -24.518 1.00 0.00 C ATOM 164 SD MET A 11 -0.747 -1.513 -25.386 1.00 0.00 S ATOM 165 CE MET A 11 -1.210 0.043 -24.571 1.00 0.00 C ATOM 0 H MET A 11 1.563 -3.168 -20.633 1.00 0.00 H new ATOM 0 HA MET A 11 2.765 -1.651 -22.878 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.611 -3.323 -23.105 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.187 -1.839 -22.624 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.347 -0.742 -24.494 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.473 -2.385 -25.091 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.254 -0.004 -24.263 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.580 0.196 -23.695 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.074 0.872 -25.265 1.00 0.00 H new ATOM 175 N MET A 12 2.158 -0.716 -20.075 1.00 0.00 N ATOM 176 CA MET A 12 2.074 0.281 -19.033 1.00 0.00 C ATOM 177 C MET A 12 3.249 -0.007 -18.121 1.00 0.00 C ATOM 178 O MET A 12 3.219 -0.917 -17.294 1.00 0.00 O ATOM 179 CB MET A 12 0.709 0.249 -18.271 1.00 0.00 C ATOM 180 CG MET A 12 0.209 -1.140 -17.806 1.00 0.00 C ATOM 181 SD MET A 12 -1.530 -1.162 -17.272 1.00 0.00 S ATOM 182 CE MET A 12 -1.321 -2.710 -16.351 1.00 0.00 C ATOM 0 H MET A 12 2.636 -1.557 -19.751 1.00 0.00 H new ATOM 0 HA MET A 12 2.118 1.289 -19.445 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.792 0.892 -17.395 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.052 0.687 -18.917 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.337 -1.852 -18.621 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.835 -1.483 -16.982 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.268 -2.990 -15.890 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.002 -3.499 -17.033 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.567 -2.573 -15.576 1.00 0.00 H new ATOM 192 N GLU A 13 4.348 0.773 -18.239 1.00 0.00 N ATOM 193 CA GLU A 13 5.549 0.610 -17.429 1.00 0.00 C ATOM 194 C GLU A 13 5.680 1.773 -16.455 1.00 0.00 C ATOM 195 O GLU A 13 6.156 1.642 -15.327 1.00 0.00 O ATOM 196 CB GLU A 13 6.793 0.530 -18.345 1.00 0.00 C ATOM 197 CG GLU A 13 8.041 -0.058 -17.638 1.00 0.00 C ATOM 198 CD GLU A 13 8.354 -1.461 -18.132 1.00 0.00 C ATOM 199 OE1 GLU A 13 7.660 -2.428 -17.713 1.00 0.00 O ATOM 200 OE2 GLU A 13 9.328 -1.561 -18.925 1.00 0.00 O ATOM 0 H GLU A 13 4.414 1.538 -18.910 1.00 0.00 H new ATOM 0 HA GLU A 13 5.474 -0.316 -16.858 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.556 -0.082 -19.215 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.029 1.529 -18.712 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.899 0.590 -17.814 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.874 -0.080 -16.561 1.00 0.00 H new ATOM 207 N GLU A 14 5.237 2.981 -16.899 1.00 0.00 N ATOM 208 CA GLU A 14 5.217 4.260 -16.233 1.00 0.00 C ATOM 209 C GLU A 14 4.147 4.351 -15.138 1.00 0.00 C ATOM 210 O GLU A 14 3.022 4.809 -15.331 1.00 0.00 O ATOM 211 CB GLU A 14 5.029 5.350 -17.328 1.00 0.00 C ATOM 212 CG GLU A 14 3.910 5.085 -18.376 1.00 0.00 C ATOM 213 CD GLU A 14 4.441 4.361 -19.596 1.00 0.00 C ATOM 214 OE1 GLU A 14 4.521 3.104 -19.503 1.00 0.00 O ATOM 215 OE2 GLU A 14 4.777 5.046 -20.596 1.00 0.00 O ATOM 0 H GLU A 14 4.848 3.062 -17.838 1.00 0.00 H new ATOM 0 HA GLU A 14 6.159 4.409 -15.705 1.00 0.00 H new ATOM 0 HB2 GLU A 14 4.818 6.299 -16.834 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.974 5.469 -17.858 1.00 0.00 H new ATOM 0 HG2 GLU A 14 3.117 4.493 -17.919 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.466 6.033 -18.681 1.00 0.00 H new ATOM 222 N ASN A 15 4.511 3.881 -13.925 1.00 0.00 N ATOM 223 CA ASN A 15 3.683 3.845 -12.733 1.00 0.00 C ATOM 224 C ASN A 15 3.226 5.254 -12.204 1.00 0.00 C ATOM 225 O ASN A 15 3.776 5.825 -11.267 1.00 0.00 O ATOM 226 CB ASN A 15 4.471 3.096 -11.623 1.00 0.00 C ATOM 227 CG ASN A 15 3.567 2.661 -10.483 1.00 0.00 C ATOM 228 OD1 ASN A 15 3.015 1.571 -10.464 1.00 0.00 O ATOM 229 ND2 ASN A 15 3.374 3.534 -9.481 1.00 0.00 N ATOM 0 H ASN A 15 5.442 3.500 -13.758 1.00 0.00 H new ATOM 0 HA ASN A 15 2.760 3.331 -13.002 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.961 2.222 -12.052 1.00 0.00 H new ATOM 0 HB3 ASN A 15 5.258 3.744 -11.236 1.00 0.00 H new ATOM 0 HD21 ASN A 15 2.765 3.288 -8.701 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.836 4.443 -9.500 1.00 0.00 H new HETATM 236 N NH2 A 16 2.139 5.823 -12.762 1.00 0.00 N TER 239 NH2 A 16