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+ 165:sc= 1.39 (180deg=0.722) USER MOD Single : A 5 GLN : amide:sc= -0.329 X(o=-0.33,f=-0.026) USER MOD Single : A 8 TYR OH : rot 137:sc= 1.25 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 147:sc= -0.0943 (180deg=-1.59) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.258 -14.955 -15.872 1.00 0.00 N ATOM 2 CA MET A 1 9.886 -14.659 -14.531 1.00 0.00 C ATOM 3 C MET A 1 9.755 -13.177 -14.204 1.00 0.00 C ATOM 4 O MET A 1 10.732 -12.496 -13.893 1.00 0.00 O ATOM 5 CB MET A 1 11.375 -15.145 -14.596 1.00 0.00 C ATOM 6 CG MET A 1 11.616 -16.652 -14.315 1.00 0.00 C ATOM 7 SD MET A 1 10.532 -17.844 -15.174 1.00 0.00 S ATOM 8 CE MET A 1 11.460 -19.327 -14.686 1.00 0.00 C ATOM 0 H1 MET A 1 9.568 -15.892 -16.201 1.00 0.00 H new ATOM 0 H2 MET A 1 8.222 -14.945 -15.780 1.00 0.00 H new ATOM 0 H3 MET A 1 9.551 -14.232 -16.560 1.00 0.00 H new ATOM 0 HA MET A 1 9.380 -15.187 -13.723 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.768 -14.914 -15.586 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.956 -14.565 -13.879 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.648 -16.884 -14.578 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.515 -16.816 -13.242 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.978 -20.211 -15.103 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.480 -19.258 -15.063 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.479 -19.403 -13.599 1.00 0.00 H new ATOM 20 N GLU A 2 8.497 -12.674 -14.304 1.00 0.00 N ATOM 21 CA GLU A 2 8.006 -11.326 -14.091 1.00 0.00 C ATOM 22 C GLU A 2 7.470 -11.057 -12.674 1.00 0.00 C ATOM 23 O GLU A 2 7.433 -11.932 -11.810 1.00 0.00 O ATOM 24 CB GLU A 2 6.871 -11.080 -15.161 1.00 0.00 C ATOM 25 CG GLU A 2 7.204 -11.352 -16.668 1.00 0.00 C ATOM 26 CD GLU A 2 7.601 -12.794 -16.997 1.00 0.00 C ATOM 27 OE1 GLU A 2 6.904 -13.780 -16.629 1.00 0.00 O ATOM 28 OE2 GLU A 2 8.766 -12.986 -17.451 1.00 0.00 O ATOM 0 H GLU A 2 7.729 -13.292 -14.567 1.00 0.00 H new ATOM 0 HA GLU A 2 8.844 -10.637 -14.202 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.018 -11.702 -14.891 1.00 0.00 H new ATOM 0 HB3 GLU A 2 6.549 -10.042 -15.073 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.335 -11.085 -17.270 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.016 -10.690 -16.969 1.00 0.00 H new ATOM 35 N GLU A 3 7.030 -9.795 -12.415 1.00 0.00 N ATOM 36 CA GLU A 3 6.474 -9.242 -11.187 1.00 0.00 C ATOM 37 C GLU A 3 4.952 -9.087 -11.326 1.00 0.00 C ATOM 38 O GLU A 3 4.288 -8.342 -10.606 1.00 0.00 O ATOM 39 CB GLU A 3 7.162 -7.864 -10.857 1.00 0.00 C ATOM 40 CG GLU A 3 7.793 -7.057 -12.032 1.00 0.00 C ATOM 41 CD GLU A 3 6.852 -6.906 -13.217 1.00 0.00 C ATOM 42 OE1 GLU A 3 5.999 -5.982 -13.262 1.00 0.00 O ATOM 43 OE2 GLU A 3 6.941 -7.796 -14.100 1.00 0.00 O ATOM 0 H GLU A 3 7.068 -9.084 -13.145 1.00 0.00 H new ATOM 0 HA GLU A 3 6.671 -9.924 -10.360 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.419 -7.227 -10.377 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.945 -8.050 -10.122 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.081 -6.068 -11.674 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.705 -7.555 -12.360 1.00 0.00 H new ATOM 50 N LEU A 4 4.368 -9.834 -12.294 1.00 0.00 N ATOM 51 CA LEU A 4 2.976 -9.932 -12.692 1.00 0.00 C ATOM 52 C LEU A 4 2.101 -10.716 -11.691 1.00 0.00 C ATOM 53 O LEU A 4 2.380 -11.864 -11.355 1.00 0.00 O ATOM 54 CB LEU A 4 2.967 -10.587 -14.122 1.00 0.00 C ATOM 55 CG LEU A 4 1.866 -10.172 -15.132 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.535 -9.848 -14.492 1.00 0.00 C ATOM 57 CD2 LEU A 4 2.230 -9.010 -16.065 1.00 0.00 C ATOM 0 H LEU A 4 4.944 -10.447 -12.871 1.00 0.00 H new ATOM 0 HA LEU A 4 2.528 -8.939 -12.708 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.932 -10.381 -14.584 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.901 -11.667 -13.989 1.00 0.00 H new ATOM 0 HG LEU A 4 1.780 -11.078 -15.732 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.181 -9.567 -15.264 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.166 -10.723 -13.956 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.659 -9.020 -13.794 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.392 -8.801 -16.730 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.453 -8.123 -15.472 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.104 -9.279 -16.657 1.00 0.00 H new ATOM 69 N GLN A 5 1.004 -10.069 -11.201 1.00 0.00 N ATOM 70 CA GLN A 5 0.028 -10.583 -10.256 1.00 0.00 C ATOM 71 C GLN A 5 -1.213 -11.129 -10.985 1.00 0.00 C ATOM 72 O GLN A 5 -1.246 -12.308 -11.334 1.00 0.00 O ATOM 73 CB GLN A 5 -0.343 -9.477 -9.210 1.00 0.00 C ATOM 74 CG GLN A 5 -0.194 -7.986 -9.640 1.00 0.00 C ATOM 75 CD GLN A 5 1.117 -7.369 -9.144 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.372 -7.260 -7.950 1.00 0.00 O ATOM 77 NE2 GLN A 5 1.975 -6.904 -10.076 1.00 0.00 N ATOM 0 H GLN A 5 0.785 -9.115 -11.488 1.00 0.00 H new ATOM 0 HA GLN A 5 0.468 -11.420 -9.714 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.378 -9.636 -8.908 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.274 -9.633 -8.325 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.238 -7.917 -10.727 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.034 -7.412 -9.250 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.753 -7.000 -11.067 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.846 -6.457 -9.790 1.00 0.00 H new ATOM 86 N ASP A 6 -2.247 -10.273 -11.221 1.00 0.00 N ATOM 87 CA ASP A 6 -3.501 -10.617 -11.894 1.00 0.00 C ATOM 88 C ASP A 6 -3.762 -9.685 -13.092 1.00 0.00 C ATOM 89 O ASP A 6 -3.238 -9.922 -14.180 1.00 0.00 O ATOM 90 CB ASP A 6 -4.693 -10.624 -10.885 1.00 0.00 C ATOM 91 CG ASP A 6 -4.542 -11.781 -9.902 1.00 0.00 C ATOM 92 OD1 ASP A 6 -4.651 -12.954 -10.353 1.00 0.00 O ATOM 93 OD2 ASP A 6 -4.332 -11.512 -8.688 1.00 0.00 O ATOM 0 H ASP A 6 -2.214 -9.295 -10.932 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.409 -11.628 -12.291 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.727 -9.679 -10.343 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.636 -10.716 -11.425 1.00 0.00 H new ATOM 98 N ASP A 7 -4.584 -8.595 -12.950 1.00 0.00 N ATOM 99 CA ASP A 7 -4.968 -7.590 -13.963 1.00 0.00 C ATOM 100 C ASP A 7 -3.836 -6.658 -14.460 1.00 0.00 C ATOM 101 O ASP A 7 -3.836 -5.443 -14.266 1.00 0.00 O ATOM 102 CB ASP A 7 -6.173 -6.712 -13.462 1.00 0.00 C ATOM 103 CG ASP A 7 -7.081 -7.469 -12.510 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.611 -7.737 -11.370 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.234 -7.774 -12.903 1.00 0.00 O ATOM 0 H ASP A 7 -5.021 -8.394 -12.051 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.252 -8.195 -14.824 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.789 -5.822 -12.963 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.753 -6.371 -14.320 1.00 0.00 H new ATOM 110 N TYR A 8 -2.823 -7.251 -15.117 1.00 0.00 N ATOM 111 CA TYR A 8 -1.649 -6.600 -15.660 1.00 0.00 C ATOM 112 C TYR A 8 -1.149 -7.467 -16.813 1.00 0.00 C ATOM 113 O TYR A 8 -1.379 -8.673 -16.881 1.00 0.00 O ATOM 114 CB TYR A 8 -0.708 -6.261 -14.448 1.00 0.00 C ATOM 115 CG TYR A 8 0.736 -5.962 -14.735 1.00 0.00 C ATOM 116 CD1 TYR A 8 1.175 -5.171 -15.766 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.678 -6.545 -13.941 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.510 -4.988 -15.982 1.00 0.00 C ATOM 119 CE2 TYR A 8 3.006 -6.374 -14.145 1.00 0.00 C ATOM 120 CZ TYR A 8 3.450 -5.585 -15.175 1.00 0.00 C ATOM 121 OH TYR A 8 4.831 -5.400 -15.389 1.00 0.00 O ATOM 0 H TYR A 8 -2.815 -8.257 -15.285 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.789 -5.628 -16.134 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.130 -5.400 -13.929 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.743 -7.101 -13.754 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.457 -4.688 -16.413 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.354 -7.166 -13.119 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.834 -4.363 -16.801 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.718 -6.861 -13.494 1.00 0.00 H new ATOM 0 HH TYR A 8 5.279 -5.256 -14.529 1.00 0.00 H new ATOM 131 N GLU A 9 -0.432 -6.813 -17.748 1.00 0.00 N ATOM 132 CA GLU A 9 0.186 -7.327 -18.943 1.00 0.00 C ATOM 133 C GLU A 9 1.267 -6.290 -19.173 1.00 0.00 C ATOM 134 O GLU A 9 1.006 -5.095 -18.994 1.00 0.00 O ATOM 135 CB GLU A 9 -0.792 -7.485 -20.154 1.00 0.00 C ATOM 136 CG GLU A 9 -1.671 -6.248 -20.520 1.00 0.00 C ATOM 137 CD GLU A 9 -2.686 -6.561 -21.626 1.00 0.00 C ATOM 138 OE1 GLU A 9 -2.342 -7.363 -22.536 1.00 0.00 O ATOM 139 OE2 GLU A 9 -3.809 -5.988 -21.585 1.00 0.00 O ATOM 0 H GLU A 9 -0.266 -5.811 -17.656 1.00 0.00 H new ATOM 0 HA GLU A 9 0.556 -8.347 -18.839 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.204 -7.755 -21.031 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.457 -8.323 -19.946 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.200 -5.906 -19.631 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.027 -5.430 -20.842 1.00 0.00 H new ATOM 146 N ASP A 10 2.511 -6.690 -19.546 1.00 0.00 N ATOM 147 CA ASP A 10 3.719 -5.901 -19.809 1.00 0.00 C ATOM 148 C ASP A 10 3.681 -4.754 -20.854 1.00 0.00 C ATOM 149 O ASP A 10 4.542 -4.613 -21.719 1.00 0.00 O ATOM 150 CB ASP A 10 4.921 -6.846 -20.192 1.00 0.00 C ATOM 151 CG ASP A 10 4.896 -8.239 -19.569 1.00 0.00 C ATOM 152 OD1 ASP A 10 3.825 -8.912 -19.569 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.982 -8.668 -19.113 1.00 0.00 O ATOM 0 H ASP A 10 2.700 -7.683 -19.681 1.00 0.00 H new ATOM 0 HA ASP A 10 3.830 -5.385 -18.855 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.942 -6.954 -21.276 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.850 -6.356 -19.902 1.00 0.00 H new ATOM 158 N MET A 11 2.642 -3.894 -20.783 1.00 0.00 N ATOM 159 CA MET A 11 2.398 -2.753 -21.651 1.00 0.00 C ATOM 160 C MET A 11 2.404 -1.451 -20.860 1.00 0.00 C ATOM 161 O MET A 11 2.492 -0.360 -21.420 1.00 0.00 O ATOM 162 CB MET A 11 1.046 -2.953 -22.407 1.00 0.00 C ATOM 163 CG MET A 11 1.248 -3.250 -23.900 1.00 0.00 C ATOM 164 SD MET A 11 -0.302 -3.603 -24.788 1.00 0.00 S ATOM 165 CE MET A 11 -0.374 -5.381 -24.413 1.00 0.00 C ATOM 0 H MET A 11 1.917 -3.995 -20.073 1.00 0.00 H new ATOM 0 HA MET A 11 3.202 -2.686 -22.384 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.494 -3.773 -21.948 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.435 -2.057 -22.297 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.739 -2.397 -24.368 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.920 -4.102 -24.005 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.265 -5.813 -24.869 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.513 -5.873 -24.812 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.414 -5.524 -23.333 1.00 0.00 H new ATOM 175 N MET A 12 2.306 -1.547 -19.512 1.00 0.00 N ATOM 176 CA MET A 12 2.288 -0.457 -18.556 1.00 0.00 C ATOM 177 C MET A 12 3.428 -0.656 -17.572 1.00 0.00 C ATOM 178 O MET A 12 3.232 -0.758 -16.366 1.00 0.00 O ATOM 179 CB MET A 12 0.898 -0.377 -17.838 1.00 0.00 C ATOM 180 CG MET A 12 0.300 -1.736 -17.414 1.00 0.00 C ATOM 181 SD MET A 12 -1.214 -1.583 -16.411 1.00 0.00 S ATOM 182 CE MET A 12 -0.579 -2.213 -14.824 1.00 0.00 C ATOM 0 H MET A 12 2.234 -2.455 -19.052 1.00 0.00 H new ATOM 0 HA MET A 12 2.430 0.495 -19.067 1.00 0.00 H new ATOM 0 HB2 MET A 12 1.000 0.250 -16.952 1.00 0.00 H new ATOM 0 HB3 MET A 12 0.192 0.122 -18.502 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.077 -2.320 -18.307 1.00 0.00 H new ATOM 0 HG3 MET A 12 1.047 -2.292 -16.847 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.077 -1.698 -14.003 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.774 -3.283 -14.753 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.495 -2.036 -14.766 1.00 0.00 H new ATOM 192 N GLU A 13 4.671 -0.713 -18.110 1.00 0.00 N ATOM 193 CA GLU A 13 5.930 -0.895 -17.404 1.00 0.00 C ATOM 194 C GLU A 13 6.506 0.466 -16.993 1.00 0.00 C ATOM 195 O GLU A 13 6.636 1.378 -17.812 1.00 0.00 O ATOM 196 CB GLU A 13 6.916 -1.661 -18.341 1.00 0.00 C ATOM 197 CG GLU A 13 7.940 -2.574 -17.616 1.00 0.00 C ATOM 198 CD GLU A 13 9.002 -3.081 -18.596 1.00 0.00 C ATOM 199 OE1 GLU A 13 8.621 -3.655 -19.650 1.00 0.00 O ATOM 200 OE2 GLU A 13 10.214 -2.889 -18.305 1.00 0.00 O ATOM 0 H GLU A 13 4.812 -0.626 -19.116 1.00 0.00 H new ATOM 0 HA GLU A 13 5.772 -1.475 -16.495 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.335 -2.271 -19.033 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.463 -0.933 -18.940 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.418 -2.022 -16.807 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.423 -3.420 -17.162 1.00 0.00 H new ATOM 207 N GLU A 14 6.864 0.650 -15.692 1.00 0.00 N ATOM 208 CA GLU A 14 7.415 1.851 -15.098 1.00 0.00 C ATOM 209 C GLU A 14 8.837 2.236 -15.534 1.00 0.00 C ATOM 210 O GLU A 14 9.752 1.422 -15.633 1.00 0.00 O ATOM 211 CB GLU A 14 7.297 1.714 -13.554 1.00 0.00 C ATOM 212 CG GLU A 14 7.921 0.447 -12.916 1.00 0.00 C ATOM 213 CD GLU A 14 6.879 -0.644 -12.772 1.00 0.00 C ATOM 214 OE1 GLU A 14 6.496 -1.193 -13.837 1.00 0.00 O ATOM 215 OE2 GLU A 14 6.452 -0.913 -11.620 1.00 0.00 O ATOM 0 H GLU A 14 6.760 -0.098 -15.006 1.00 0.00 H new ATOM 0 HA GLU A 14 6.826 2.688 -15.474 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.762 2.588 -13.099 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.240 1.742 -13.290 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.746 0.091 -13.533 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.337 0.692 -11.939 1.00 0.00 H new ATOM 222 N ASN A 15 9.051 3.543 -15.816 1.00 0.00 N ATOM 223 CA ASN A 15 10.318 4.119 -16.254 1.00 0.00 C ATOM 224 C ASN A 15 11.454 4.157 -15.166 1.00 0.00 C ATOM 225 O ASN A 15 11.999 5.205 -14.828 1.00 0.00 O ATOM 226 CB ASN A 15 10.029 5.557 -16.775 1.00 0.00 C ATOM 227 CG ASN A 15 11.041 6.010 -17.813 1.00 0.00 C ATOM 228 OD1 ASN A 15 10.956 5.664 -18.982 1.00 0.00 O ATOM 229 ND2 ASN A 15 12.038 6.816 -17.406 1.00 0.00 N ATOM 0 H ASN A 15 8.311 4.240 -15.738 1.00 0.00 H new ATOM 0 HA ASN A 15 10.711 3.464 -17.032 1.00 0.00 H new ATOM 0 HB2 ASN A 15 9.029 5.590 -17.208 1.00 0.00 H new ATOM 0 HB3 ASN A 15 10.036 6.253 -15.936 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.733 7.145 -18.076 1.00 0.00 H new ATOM 0 HD22 ASN A 15 12.099 7.098 -16.428 1.00 0.00 H new HETATM 236 N NH2 A 16 11.866 2.989 -14.628 1.00 0.00 N TER 239 NH2 A 16