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+ -130:sc= 0.404 (180deg=-2.94!) USER MOD Single : A 5 GLN : amide:sc= -0.467 X(o=-0.47,f=-0.12) USER MOD Single : A 8 TYR OH : rot 50:sc= -0.276 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -176:sc= -0.641 (180deg=-0.733) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.813 -15.886 -16.828 1.00 0.00 N ATOM 2 CA MET A 1 8.845 -15.472 -15.773 1.00 0.00 C ATOM 3 C MET A 1 7.438 -15.719 -16.272 1.00 0.00 C ATOM 4 O MET A 1 7.245 -16.492 -17.208 1.00 0.00 O ATOM 5 CB MET A 1 9.120 -13.977 -15.375 1.00 0.00 C ATOM 6 CG MET A 1 10.322 -13.805 -14.429 1.00 0.00 C ATOM 7 SD MET A 1 11.938 -13.699 -15.262 1.00 0.00 S ATOM 8 CE MET A 1 12.901 -14.134 -13.784 1.00 0.00 C ATOM 0 H1 MET A 1 10.536 -16.506 -16.411 1.00 0.00 H new ATOM 0 H2 MET A 1 9.309 -16.398 -17.580 1.00 0.00 H new ATOM 0 H3 MET A 1 10.270 -15.043 -17.230 1.00 0.00 H new ATOM 0 HA MET A 1 8.967 -16.063 -14.865 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.293 -13.394 -16.280 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.230 -13.567 -14.897 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.174 -12.902 -13.836 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.342 -14.643 -13.733 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.963 -14.140 -14.030 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.715 -13.400 -13.000 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.604 -15.123 -13.434 1.00 0.00 H new ATOM 20 N GLU A 2 6.445 -15.059 -15.638 1.00 0.00 N ATOM 21 CA GLU A 2 5.021 -15.107 -15.899 1.00 0.00 C ATOM 22 C GLU A 2 4.575 -13.654 -15.820 1.00 0.00 C ATOM 23 O GLU A 2 5.411 -12.758 -15.692 1.00 0.00 O ATOM 24 CB GLU A 2 4.295 -15.955 -14.785 1.00 0.00 C ATOM 25 CG GLU A 2 4.825 -17.408 -14.579 1.00 0.00 C ATOM 26 CD GLU A 2 5.819 -17.534 -13.410 1.00 0.00 C ATOM 27 OE1 GLU A 2 5.370 -17.608 -12.233 1.00 0.00 O ATOM 28 OE2 GLU A 2 7.052 -17.581 -13.687 1.00 0.00 O ATOM 0 H GLU A 2 6.656 -14.428 -14.865 1.00 0.00 H new ATOM 0 HA GLU A 2 4.786 -15.567 -16.859 1.00 0.00 H new ATOM 0 HB2 GLU A 2 4.378 -15.421 -13.838 1.00 0.00 H new ATOM 0 HB3 GLU A 2 3.234 -16.007 -15.030 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.980 -18.074 -14.402 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.309 -17.744 -15.496 1.00 0.00 H new ATOM 35 N GLU A 3 3.244 -13.377 -15.891 1.00 0.00 N ATOM 36 CA GLU A 3 2.569 -12.091 -15.832 1.00 0.00 C ATOM 37 C GLU A 3 2.675 -11.388 -14.455 1.00 0.00 C ATOM 38 O GLU A 3 3.517 -11.724 -13.624 1.00 0.00 O ATOM 39 CB GLU A 3 1.069 -12.341 -16.181 1.00 0.00 C ATOM 40 CG GLU A 3 0.817 -13.200 -17.451 1.00 0.00 C ATOM 41 CD GLU A 3 0.536 -14.652 -17.081 1.00 0.00 C ATOM 42 OE1 GLU A 3 1.504 -15.276 -16.563 1.00 0.00 O ATOM 43 OE2 GLU A 3 -0.611 -15.137 -17.276 1.00 0.00 O ATOM 0 H GLU A 3 2.570 -14.135 -16.001 1.00 0.00 H new ATOM 0 HA GLU A 3 3.055 -11.420 -16.540 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.592 -12.830 -15.331 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.578 -11.377 -16.311 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -0.027 -12.793 -18.008 1.00 0.00 H new ATOM 0 HG3 GLU A 3 1.686 -13.150 -18.107 1.00 0.00 H new ATOM 50 N LEU A 4 1.833 -10.364 -14.128 1.00 0.00 N ATOM 51 CA LEU A 4 1.877 -9.649 -12.844 1.00 0.00 C ATOM 52 C LEU A 4 1.204 -10.451 -11.701 1.00 0.00 C ATOM 53 O LEU A 4 1.076 -11.669 -11.762 1.00 0.00 O ATOM 54 CB LEU A 4 1.260 -8.212 -12.922 1.00 0.00 C ATOM 55 CG LEU A 4 2.150 -7.041 -12.463 1.00 0.00 C ATOM 56 CD1 LEU A 4 3.527 -7.054 -13.125 1.00 0.00 C ATOM 57 CD2 LEU A 4 1.472 -5.711 -12.797 1.00 0.00 C ATOM 0 H LEU A 4 1.108 -10.021 -14.758 1.00 0.00 H new ATOM 0 HA LEU A 4 2.937 -9.543 -12.615 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.963 -8.027 -13.954 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.350 -8.201 -12.322 1.00 0.00 H new ATOM 0 HG LEU A 4 2.285 -7.155 -11.388 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.112 -6.207 -12.765 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.042 -7.982 -12.876 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.411 -6.982 -14.206 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.106 -4.887 -12.470 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.315 -5.643 -13.873 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.511 -5.654 -12.286 1.00 0.00 H new ATOM 69 N GLN A 5 0.739 -9.802 -10.601 1.00 0.00 N ATOM 70 CA GLN A 5 0.090 -10.453 -9.464 1.00 0.00 C ATOM 71 C GLN A 5 -1.370 -10.912 -9.653 1.00 0.00 C ATOM 72 O GLN A 5 -1.764 -11.932 -9.089 1.00 0.00 O ATOM 73 CB GLN A 5 0.204 -9.560 -8.172 1.00 0.00 C ATOM 74 CG GLN A 5 1.098 -8.283 -8.231 1.00 0.00 C ATOM 75 CD GLN A 5 0.382 -7.023 -8.719 1.00 0.00 C ATOM 76 OE1 GLN A 5 0.884 -5.924 -8.517 1.00 0.00 O ATOM 77 NE2 GLN A 5 -0.777 -7.138 -9.399 1.00 0.00 N ATOM 0 H GLN A 5 0.813 -8.791 -10.491 1.00 0.00 H new ATOM 0 HA GLN A 5 0.650 -11.382 -9.360 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.803 -9.248 -7.894 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.577 -10.190 -7.365 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.502 -8.093 -7.237 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.946 -8.480 -8.887 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.184 -8.059 -9.560 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.246 -6.304 -9.752 1.00 0.00 H new ATOM 86 N ASP A 6 -2.183 -10.163 -10.443 1.00 0.00 N ATOM 87 CA ASP A 6 -3.589 -10.475 -10.708 1.00 0.00 C ATOM 88 C ASP A 6 -3.904 -10.310 -12.193 1.00 0.00 C ATOM 89 O ASP A 6 -4.333 -11.244 -12.866 1.00 0.00 O ATOM 90 CB ASP A 6 -4.534 -9.538 -9.878 1.00 0.00 C ATOM 91 CG ASP A 6 -4.412 -9.804 -8.388 1.00 0.00 C ATOM 92 OD1 ASP A 6 -5.149 -10.694 -7.880 1.00 0.00 O ATOM 93 OD2 ASP A 6 -3.592 -9.094 -7.737 1.00 0.00 O ATOM 0 H ASP A 6 -1.864 -9.317 -10.914 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.760 -11.510 -10.412 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.288 -8.496 -10.084 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.567 -9.690 -10.193 1.00 0.00 H new ATOM 98 N ASP A 7 -3.683 -9.081 -12.722 1.00 0.00 N ATOM 99 CA ASP A 7 -3.897 -8.657 -14.100 1.00 0.00 C ATOM 100 C ASP A 7 -2.555 -8.086 -14.537 1.00 0.00 C ATOM 101 O ASP A 7 -1.738 -7.759 -13.675 1.00 0.00 O ATOM 102 CB ASP A 7 -5.016 -7.565 -14.148 1.00 0.00 C ATOM 103 CG ASP A 7 -6.261 -8.138 -14.779 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.177 -8.479 -15.988 1.00 0.00 O ATOM 105 OD2 ASP A 7 -7.310 -8.218 -14.091 1.00 0.00 O ATOM 0 H ASP A 7 -3.326 -8.319 -12.146 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.222 -9.469 -14.751 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.237 -7.213 -13.140 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.671 -6.703 -14.719 1.00 0.00 H new ATOM 110 N TYR A 8 -2.274 -7.942 -15.864 1.00 0.00 N ATOM 111 CA TYR A 8 -0.998 -7.402 -16.312 1.00 0.00 C ATOM 112 C TYR A 8 -1.152 -6.603 -17.614 1.00 0.00 C ATOM 113 O TYR A 8 -2.230 -6.539 -18.198 1.00 0.00 O ATOM 114 CB TYR A 8 0.102 -8.542 -16.408 1.00 0.00 C ATOM 115 CG TYR A 8 1.485 -7.996 -16.644 1.00 0.00 C ATOM 116 CD1 TYR A 8 1.869 -6.792 -16.089 1.00 0.00 C ATOM 117 CD2 TYR A 8 2.374 -8.629 -17.462 1.00 0.00 C ATOM 118 CE1 TYR A 8 3.051 -6.197 -16.305 1.00 0.00 C ATOM 119 CE2 TYR A 8 3.578 -8.038 -17.689 1.00 0.00 C ATOM 120 CZ TYR A 8 3.933 -6.834 -17.125 1.00 0.00 C ATOM 121 OH TYR A 8 5.175 -6.243 -17.375 1.00 0.00 O ATOM 0 H TYR A 8 -2.916 -8.194 -16.616 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.645 -6.693 -15.563 1.00 0.00 H new ATOM 0 HB2 TYR A 8 0.098 -9.124 -15.486 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.158 -9.225 -17.217 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.168 -6.294 -15.435 1.00 0.00 H new ATOM 0 HD2 TYR A 8 2.128 -9.576 -17.918 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.294 -5.250 -15.847 1.00 0.00 H new ATOM 0 HE2 TYR A 8 4.284 -8.534 -18.338 1.00 0.00 H new ATOM 0 HH TYR A 8 5.592 -5.986 -16.526 1.00 0.00 H new ATOM 131 N GLU A 9 -0.010 -5.997 -18.053 1.00 0.00 N ATOM 132 CA GLU A 9 0.310 -5.178 -19.195 1.00 0.00 C ATOM 133 C GLU A 9 1.328 -5.907 -20.020 1.00 0.00 C ATOM 134 O GLU A 9 1.883 -6.904 -19.591 1.00 0.00 O ATOM 135 CB GLU A 9 0.804 -3.747 -18.818 1.00 0.00 C ATOM 136 CG GLU A 9 -0.349 -2.712 -18.819 1.00 0.00 C ATOM 137 CD GLU A 9 -0.441 -1.897 -17.531 1.00 0.00 C ATOM 138 OE1 GLU A 9 0.102 -2.332 -16.476 1.00 0.00 O ATOM 139 OE2 GLU A 9 -1.080 -0.814 -17.594 1.00 0.00 O ATOM 0 H GLU A 9 0.833 -6.114 -17.491 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.604 -5.016 -19.767 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.267 -3.772 -17.831 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.573 -3.432 -19.523 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.215 -2.032 -19.660 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.293 -3.233 -18.978 1.00 0.00 H new ATOM 146 N ASP A 10 1.639 -5.479 -21.255 1.00 0.00 N ATOM 147 CA ASP A 10 2.609 -6.154 -22.098 1.00 0.00 C ATOM 148 C ASP A 10 4.012 -5.516 -22.088 1.00 0.00 C ATOM 149 O ASP A 10 4.397 -4.731 -22.956 1.00 0.00 O ATOM 150 CB ASP A 10 2.025 -6.265 -23.563 1.00 0.00 C ATOM 151 CG ASP A 10 0.750 -5.430 -23.794 1.00 0.00 C ATOM 152 OD1 ASP A 10 0.707 -4.224 -23.414 1.00 0.00 O ATOM 153 OD2 ASP A 10 -0.212 -6.024 -24.351 1.00 0.00 O ATOM 0 H ASP A 10 1.219 -4.655 -21.686 1.00 0.00 H new ATOM 0 HA ASP A 10 2.766 -7.149 -21.681 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.789 -5.947 -24.273 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.806 -7.311 -23.778 1.00 0.00 H new ATOM 158 N MET A 11 4.836 -5.866 -21.062 1.00 0.00 N ATOM 159 CA MET A 11 6.203 -5.359 -20.902 1.00 0.00 C ATOM 160 C MET A 11 7.142 -6.543 -20.766 1.00 0.00 C ATOM 161 O MET A 11 8.066 -6.699 -21.559 1.00 0.00 O ATOM 162 CB MET A 11 6.361 -4.299 -19.783 1.00 0.00 C ATOM 163 CG MET A 11 7.589 -3.380 -19.963 1.00 0.00 C ATOM 164 SD MET A 11 8.918 -3.670 -18.748 1.00 0.00 S ATOM 165 CE MET A 11 9.786 -2.114 -19.099 1.00 0.00 C ATOM 0 H MET A 11 4.556 -6.513 -20.325 1.00 0.00 H new ATOM 0 HA MET A 11 6.472 -4.797 -21.796 1.00 0.00 H new ATOM 0 HB2 MET A 11 5.461 -3.685 -19.748 1.00 0.00 H new ATOM 0 HB3 MET A 11 6.437 -4.808 -18.822 1.00 0.00 H new ATOM 0 HG2 MET A 11 7.991 -3.521 -20.966 1.00 0.00 H new ATOM 0 HG3 MET A 11 7.266 -2.341 -19.892 1.00 0.00 H new ATOM 0 HE1 MET A 11 10.670 -2.040 -18.466 1.00 0.00 H new ATOM 0 HE2 MET A 11 10.087 -2.094 -20.146 1.00 0.00 H new ATOM 0 HE3 MET A 11 9.123 -1.273 -18.896 1.00 0.00 H new ATOM 175 N MET A 12 6.940 -7.443 -19.757 1.00 0.00 N ATOM 176 CA MET A 12 7.781 -8.633 -19.542 1.00 0.00 C ATOM 177 C MET A 12 7.049 -9.846 -20.133 1.00 0.00 C ATOM 178 O MET A 12 6.822 -10.870 -19.495 1.00 0.00 O ATOM 179 CB MET A 12 8.216 -8.871 -18.056 1.00 0.00 C ATOM 180 CG MET A 12 7.137 -8.591 -17.003 1.00 0.00 C ATOM 181 SD MET A 12 7.198 -9.587 -15.491 1.00 0.00 S ATOM 182 CE MET A 12 5.397 -9.491 -15.273 1.00 0.00 C ATOM 0 H MET A 12 6.186 -7.352 -19.077 1.00 0.00 H new ATOM 0 HA MET A 12 8.728 -8.468 -20.056 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.542 -9.906 -17.952 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.080 -8.242 -17.843 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.201 -7.540 -16.721 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.162 -8.737 -17.468 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.117 -9.978 -14.339 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.089 -8.446 -15.244 1.00 0.00 H new ATOM 0 HE3 MET A 12 4.903 -9.992 -16.105 1.00 0.00 H new ATOM 192 N GLU A 13 6.658 -9.722 -21.432 1.00 0.00 N ATOM 193 CA GLU A 13 5.952 -10.710 -22.239 1.00 0.00 C ATOM 194 C GLU A 13 6.970 -11.469 -23.085 1.00 0.00 C ATOM 195 O GLU A 13 7.249 -11.163 -24.245 1.00 0.00 O ATOM 196 CB GLU A 13 4.823 -10.046 -23.097 1.00 0.00 C ATOM 197 CG GLU A 13 3.404 -10.535 -22.711 1.00 0.00 C ATOM 198 CD GLU A 13 3.119 -11.975 -23.145 1.00 0.00 C ATOM 199 OE1 GLU A 13 3.637 -12.423 -24.206 1.00 0.00 O ATOM 200 OE2 GLU A 13 2.329 -12.631 -22.415 1.00 0.00 O ATOM 0 H GLU A 13 6.848 -8.870 -21.959 1.00 0.00 H new ATOM 0 HA GLU A 13 5.444 -11.424 -21.591 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.873 -8.964 -22.979 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.001 -10.260 -24.151 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.283 -10.458 -21.631 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.664 -9.874 -23.163 1.00 0.00 H new ATOM 207 N GLU A 14 7.576 -12.519 -22.484 1.00 0.00 N ATOM 208 CA GLU A 14 8.574 -13.393 -23.045 1.00 0.00 C ATOM 209 C GLU A 14 7.961 -14.602 -23.749 1.00 0.00 C ATOM 210 O GLU A 14 7.965 -15.727 -23.257 1.00 0.00 O ATOM 211 CB GLU A 14 9.526 -13.805 -21.890 1.00 0.00 C ATOM 212 CG GLU A 14 8.828 -13.931 -20.516 1.00 0.00 C ATOM 213 CD GLU A 14 9.714 -14.632 -19.515 1.00 0.00 C ATOM 214 OE1 GLU A 14 9.935 -15.866 -19.603 1.00 0.00 O ATOM 215 OE2 GLU A 14 10.144 -13.974 -18.531 1.00 0.00 O ATOM 0 H GLU A 14 7.347 -12.777 -21.524 1.00 0.00 H new ATOM 0 HA GLU A 14 9.131 -12.872 -23.824 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.991 -14.759 -22.139 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.327 -13.070 -21.813 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.569 -12.939 -20.145 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.895 -14.483 -20.629 1.00 0.00 H new ATOM 222 N ASN A 15 7.406 -14.368 -24.958 1.00 0.00 N ATOM 223 CA ASN A 15 6.769 -15.367 -25.797 1.00 0.00 C ATOM 224 C ASN A 15 7.760 -16.464 -26.319 1.00 0.00 C ATOM 225 O ASN A 15 7.503 -17.660 -26.245 1.00 0.00 O ATOM 226 CB ASN A 15 6.087 -14.644 -26.991 1.00 0.00 C ATOM 227 CG ASN A 15 5.085 -15.534 -27.706 1.00 0.00 C ATOM 228 OD1 ASN A 15 5.357 -16.094 -28.760 1.00 0.00 O ATOM 229 ND2 ASN A 15 3.866 -15.672 -27.154 1.00 0.00 N ATOM 0 H ASN A 15 7.397 -13.439 -25.378 1.00 0.00 H new ATOM 0 HA ASN A 15 6.035 -15.894 -25.188 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.582 -13.748 -26.630 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.849 -14.317 -27.698 1.00 0.00 H new ATOM 0 HD21 ASN A 15 3.160 -16.247 -27.614 1.00 0.00 H new ATOM 0 HD22 ASN A 15 3.648 -15.202 -26.276 1.00 0.00 H new HETATM 236 N NH2 A 16 8.930 -16.089 -26.887 1.00 0.00 N TER 239 NH2 A 16