USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=6 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 177:sc= 0 (180deg=-0.00972) USER MOD Single : A 1 MET N :NH3+ -140:sc= 0.286 (180deg=-1.22!) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD Single : A 8 TYR OH : rot -21:sc= 1.06 USER MOD Single : A 11 MET CE :methyl 156:sc= -0.177 (180deg=-0.755) USER MOD Single : A 12 MET CE :methyl 136:sc= -0.531 (180deg=-4.58!) USER MOD Single : A 15 ASN : amide:sc= 0.0253 X(o=0.025,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.921 -15.893 -16.213 1.00 0.00 N ATOM 2 CA MET A 1 9.103 -15.804 -14.937 1.00 0.00 C ATOM 3 C MET A 1 9.135 -14.398 -14.371 1.00 0.00 C ATOM 4 O MET A 1 9.837 -14.083 -13.415 1.00 0.00 O ATOM 5 CB MET A 1 9.566 -16.889 -13.918 1.00 0.00 C ATOM 6 CG MET A 1 8.474 -17.256 -12.888 1.00 0.00 C ATOM 7 SD MET A 1 9.074 -17.449 -11.182 1.00 0.00 S ATOM 8 CE MET A 1 7.567 -16.773 -10.427 1.00 0.00 C ATOM 0 H1 MET A 1 9.425 -16.494 -16.902 1.00 0.00 H new ATOM 0 H2 MET A 1 10.047 -14.941 -16.612 1.00 0.00 H new ATOM 0 H3 MET A 1 10.852 -16.305 -16.000 1.00 0.00 H new ATOM 0 HA MET A 1 8.058 -16.015 -15.165 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.862 -17.787 -14.461 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.450 -16.530 -13.390 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.705 -16.484 -12.903 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.998 -18.186 -13.199 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.649 -16.826 -9.341 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.442 -15.734 -10.732 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.704 -17.353 -10.754 1.00 0.00 H new ATOM 20 N GLU A 2 8.333 -13.545 -15.036 1.00 0.00 N ATOM 21 CA GLU A 2 8.024 -12.142 -14.919 1.00 0.00 C ATOM 22 C GLU A 2 7.078 -11.795 -13.768 1.00 0.00 C ATOM 23 O GLU A 2 6.001 -12.369 -13.596 1.00 0.00 O ATOM 24 CB GLU A 2 7.442 -11.724 -16.324 1.00 0.00 C ATOM 25 CG GLU A 2 8.294 -12.136 -17.591 1.00 0.00 C ATOM 26 CD GLU A 2 8.479 -13.649 -17.803 1.00 0.00 C ATOM 27 OE1 GLU A 2 7.543 -14.406 -17.427 1.00 0.00 O ATOM 28 OE2 GLU A 2 9.597 -14.139 -18.105 1.00 0.00 O ATOM 0 H GLU A 2 7.794 -13.925 -15.814 1.00 0.00 H new ATOM 0 HA GLU A 2 8.923 -11.582 -14.664 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.448 -12.160 -16.425 1.00 0.00 H new ATOM 0 HB3 GLU A 2 7.318 -10.641 -16.334 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.818 -11.718 -18.478 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.279 -11.675 -17.510 1.00 0.00 H new ATOM 35 N GLU A 3 7.496 -10.814 -12.927 1.00 0.00 N ATOM 36 CA GLU A 3 6.878 -10.238 -11.742 1.00 0.00 C ATOM 37 C GLU A 3 5.507 -9.546 -11.850 1.00 0.00 C ATOM 38 O GLU A 3 5.281 -8.453 -11.333 1.00 0.00 O ATOM 39 CB GLU A 3 7.917 -9.259 -11.126 1.00 0.00 C ATOM 40 CG GLU A 3 9.335 -9.865 -10.946 1.00 0.00 C ATOM 41 CD GLU A 3 10.267 -9.504 -12.100 1.00 0.00 C ATOM 42 OE1 GLU A 3 9.905 -9.829 -13.265 1.00 0.00 O ATOM 43 OE2 GLU A 3 11.337 -8.906 -11.825 1.00 0.00 O ATOM 0 H GLU A 3 8.393 -10.362 -13.103 1.00 0.00 H new ATOM 0 HA GLU A 3 6.623 -11.100 -11.126 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.989 -8.377 -11.762 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.552 -8.923 -10.155 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.764 -9.509 -10.009 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.258 -10.950 -10.869 1.00 0.00 H new ATOM 50 N LEU A 4 4.540 -10.199 -12.538 1.00 0.00 N ATOM 51 CA LEU A 4 3.184 -9.752 -12.767 1.00 0.00 C ATOM 52 C LEU A 4 2.192 -10.338 -11.770 1.00 0.00 C ATOM 53 O LEU A 4 2.447 -11.304 -11.057 1.00 0.00 O ATOM 54 CB LEU A 4 2.757 -10.124 -14.216 1.00 0.00 C ATOM 55 CG LEU A 4 3.312 -9.166 -15.280 1.00 0.00 C ATOM 56 CD1 LEU A 4 2.496 -9.236 -16.547 1.00 0.00 C ATOM 57 CD2 LEU A 4 3.159 -7.715 -14.889 1.00 0.00 C ATOM 0 H LEU A 4 4.718 -11.107 -12.967 1.00 0.00 H new ATOM 0 HA LEU A 4 3.170 -8.671 -12.629 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.095 -11.136 -14.438 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.669 -10.131 -14.276 1.00 0.00 H new ATOM 0 HG LEU A 4 4.353 -9.467 -15.396 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.910 -8.548 -17.285 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.524 -10.252 -16.942 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.464 -8.959 -16.331 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.567 -7.081 -15.676 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.103 -7.485 -14.750 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.696 -7.530 -13.959 1.00 0.00 H new ATOM 69 N GLN A 5 1.000 -9.702 -11.723 1.00 0.00 N ATOM 70 CA GLN A 5 -0.138 -10.000 -10.893 1.00 0.00 C ATOM 71 C GLN A 5 -1.260 -10.527 -11.798 1.00 0.00 C ATOM 72 O GLN A 5 -1.002 -11.030 -12.891 1.00 0.00 O ATOM 73 CB GLN A 5 -0.490 -8.709 -10.075 1.00 0.00 C ATOM 74 CG GLN A 5 -0.019 -7.330 -10.636 1.00 0.00 C ATOM 75 CD GLN A 5 1.255 -6.752 -10.006 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.352 -7.528 -9.906 1.00 0.00 O flip ATOM 77 NE2 GLN A 5 1.304 -5.582 -9.657 1.00 0.00 N flip ATOM 0 H GLN A 5 0.817 -8.900 -12.326 1.00 0.00 H new ATOM 0 HA GLN A 5 0.050 -10.783 -10.158 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.574 -8.671 -9.963 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.070 -8.823 -9.076 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.143 -7.432 -11.709 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.826 -6.610 -10.503 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.475 -4.992 -9.732 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.174 -5.195 -9.291 1.00 0.00 H new ATOM 86 N ASP A 6 -2.537 -10.430 -11.362 1.00 0.00 N ATOM 87 CA ASP A 6 -3.756 -10.858 -12.028 1.00 0.00 C ATOM 88 C ASP A 6 -4.237 -9.914 -13.133 1.00 0.00 C ATOM 89 O ASP A 6 -4.433 -10.325 -14.277 1.00 0.00 O ATOM 90 CB ASP A 6 -4.870 -11.096 -10.940 1.00 0.00 C ATOM 91 CG ASP A 6 -4.947 -9.989 -9.877 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.879 -9.609 -9.318 1.00 0.00 O ATOM 93 OD2 ASP A 6 -6.074 -9.489 -9.649 1.00 0.00 O ATOM 0 H ASP A 6 -2.742 -10.012 -10.455 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.532 -11.788 -12.551 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.837 -11.178 -11.436 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.684 -12.049 -10.445 1.00 0.00 H new ATOM 98 N ASP A 7 -4.438 -8.613 -12.804 1.00 0.00 N ATOM 99 CA ASP A 7 -4.894 -7.570 -13.713 1.00 0.00 C ATOM 100 C ASP A 7 -3.728 -6.676 -14.158 1.00 0.00 C ATOM 101 O ASP A 7 -3.718 -5.469 -13.934 1.00 0.00 O ATOM 102 CB ASP A 7 -6.041 -6.772 -12.997 1.00 0.00 C ATOM 103 CG ASP A 7 -7.280 -6.591 -13.862 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.256 -6.923 -15.075 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.286 -6.106 -13.289 1.00 0.00 O ATOM 0 H ASP A 7 -4.276 -8.265 -11.859 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.291 -8.005 -14.630 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.319 -7.293 -12.081 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.664 -5.792 -12.705 1.00 0.00 H new ATOM 110 N TYR A 8 -2.708 -7.293 -14.809 1.00 0.00 N ATOM 111 CA TYR A 8 -1.495 -6.663 -15.327 1.00 0.00 C ATOM 112 C TYR A 8 -0.760 -7.628 -16.222 1.00 0.00 C ATOM 113 O TYR A 8 -0.460 -8.759 -15.858 1.00 0.00 O ATOM 114 CB TYR A 8 -0.671 -5.836 -14.266 1.00 0.00 C ATOM 115 CG TYR A 8 0.671 -5.265 -14.691 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.966 -4.816 -15.962 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.695 -5.218 -13.780 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.198 -4.357 -16.325 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.935 -4.757 -14.127 1.00 0.00 C ATOM 120 CZ TYR A 8 3.206 -4.322 -15.400 1.00 0.00 C ATOM 121 OH TYR A 8 4.490 -3.851 -15.729 1.00 0.00 O ATOM 0 H TYR A 8 -2.724 -8.297 -14.989 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.767 -5.836 -15.982 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.295 -5.008 -13.931 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.502 -6.478 -13.401 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.183 -4.829 -16.706 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.519 -5.552 -12.768 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.377 -4.023 -17.336 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.718 -4.735 -13.383 1.00 0.00 H new ATOM 0 HH TYR A 8 4.617 -3.897 -16.700 1.00 0.00 H new ATOM 131 N GLU A 9 -0.469 -7.097 -17.443 1.00 0.00 N ATOM 132 CA GLU A 9 0.217 -7.652 -18.573 1.00 0.00 C ATOM 133 C GLU A 9 1.056 -6.518 -19.090 1.00 0.00 C ATOM 134 O GLU A 9 0.580 -5.397 -19.271 1.00 0.00 O ATOM 135 CB GLU A 9 -0.690 -8.267 -19.671 1.00 0.00 C ATOM 136 CG GLU A 9 0.074 -8.949 -20.848 1.00 0.00 C ATOM 137 CD GLU A 9 0.145 -10.457 -20.720 1.00 0.00 C ATOM 138 OE1 GLU A 9 -0.187 -11.006 -19.637 1.00 0.00 O ATOM 139 OE2 GLU A 9 0.541 -11.076 -21.739 1.00 0.00 O ATOM 0 H GLU A 9 -0.764 -6.143 -17.651 1.00 0.00 H new ATOM 0 HA GLU A 9 0.803 -8.518 -18.267 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.347 -9.003 -19.208 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.327 -7.482 -20.077 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.416 -8.693 -21.787 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.086 -8.547 -20.897 1.00 0.00 H new ATOM 146 N ASP A 10 2.364 -6.788 -19.336 1.00 0.00 N ATOM 147 CA ASP A 10 3.394 -5.883 -19.826 1.00 0.00 C ATOM 148 C ASP A 10 3.269 -5.447 -21.302 1.00 0.00 C ATOM 149 O ASP A 10 4.141 -5.644 -22.146 1.00 0.00 O ATOM 150 CB ASP A 10 4.781 -6.555 -19.518 1.00 0.00 C ATOM 151 CG ASP A 10 5.671 -5.656 -18.679 1.00 0.00 C ATOM 152 OD1 ASP A 10 5.142 -4.837 -17.879 1.00 0.00 O ATOM 153 OD2 ASP A 10 6.911 -5.803 -18.811 1.00 0.00 O ATOM 0 H ASP A 10 2.738 -7.724 -19.179 1.00 0.00 H new ATOM 0 HA ASP A 10 3.278 -4.934 -19.302 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.620 -7.497 -18.994 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.285 -6.793 -20.455 1.00 0.00 H new ATOM 158 N MET A 11 2.112 -4.820 -21.614 1.00 0.00 N ATOM 159 CA MET A 11 1.702 -4.293 -22.905 1.00 0.00 C ATOM 160 C MET A 11 1.061 -2.954 -22.601 1.00 0.00 C ATOM 161 O MET A 11 0.083 -2.524 -23.207 1.00 0.00 O ATOM 162 CB MET A 11 0.774 -5.255 -23.717 1.00 0.00 C ATOM 163 CG MET A 11 -0.350 -5.981 -22.938 1.00 0.00 C ATOM 164 SD MET A 11 -2.008 -5.250 -23.106 1.00 0.00 S ATOM 165 CE MET A 11 -2.174 -4.819 -21.348 1.00 0.00 C ATOM 0 H MET A 11 1.396 -4.665 -20.904 1.00 0.00 H new ATOM 0 HA MET A 11 2.559 -4.183 -23.570 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.312 -4.680 -24.519 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.402 -6.012 -24.188 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.392 -7.017 -23.274 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.084 -5.999 -21.881 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.886 -4.001 -21.240 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.531 -5.686 -20.793 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.205 -4.511 -20.956 1.00 0.00 H new ATOM 175 N MET A 12 1.673 -2.285 -21.599 1.00 0.00 N ATOM 176 CA MET A 12 1.381 -0.997 -21.011 1.00 0.00 C ATOM 177 C MET A 12 2.594 -0.780 -20.121 1.00 0.00 C ATOM 178 O MET A 12 3.536 -1.566 -20.213 1.00 0.00 O ATOM 179 CB MET A 12 0.035 -0.943 -20.220 1.00 0.00 C ATOM 180 CG MET A 12 -0.098 -1.894 -19.004 1.00 0.00 C ATOM 181 SD MET A 12 -1.826 -2.355 -18.649 1.00 0.00 S ATOM 182 CE MET A 12 -1.640 -2.754 -16.890 1.00 0.00 C ATOM 0 H MET A 12 2.481 -2.705 -21.140 1.00 0.00 H new ATOM 0 HA MET A 12 1.230 -0.218 -21.759 1.00 0.00 H new ATOM 0 HB2 MET A 12 -0.113 0.079 -19.870 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.776 -1.163 -20.914 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.483 -2.797 -19.191 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.333 -1.414 -18.125 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.468 -2.321 -16.329 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.641 -3.836 -16.760 1.00 0.00 H new ATOM 0 HE3 MET A 12 -0.699 -2.345 -16.522 1.00 0.00 H new ATOM 192 N GLU A 13 2.619 0.262 -19.252 1.00 0.00 N ATOM 193 CA GLU A 13 3.739 0.549 -18.358 1.00 0.00 C ATOM 194 C GLU A 13 3.359 0.407 -16.900 1.00 0.00 C ATOM 195 O GLU A 13 3.947 -0.385 -16.168 1.00 0.00 O ATOM 196 CB GLU A 13 4.299 1.983 -18.617 1.00 0.00 C ATOM 197 CG GLU A 13 5.453 1.979 -19.642 1.00 0.00 C ATOM 198 CD GLU A 13 6.031 3.374 -19.818 1.00 0.00 C ATOM 199 OE1 GLU A 13 5.239 4.277 -20.195 1.00 0.00 O ATOM 200 OE2 GLU A 13 7.257 3.552 -19.587 1.00 0.00 O ATOM 0 H GLU A 13 1.849 0.925 -19.161 1.00 0.00 H new ATOM 0 HA GLU A 13 4.512 -0.188 -18.576 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.496 2.626 -18.978 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.651 2.410 -17.678 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.236 1.296 -19.311 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.091 1.608 -20.601 1.00 0.00 H new ATOM 207 N GLU A 14 2.358 1.190 -16.431 1.00 0.00 N ATOM 208 CA GLU A 14 1.858 1.208 -15.077 1.00 0.00 C ATOM 209 C GLU A 14 0.552 0.440 -14.973 1.00 0.00 C ATOM 210 O GLU A 14 0.549 -0.786 -14.901 1.00 0.00 O ATOM 211 CB GLU A 14 1.806 2.686 -14.560 1.00 0.00 C ATOM 212 CG GLU A 14 1.752 3.814 -15.630 1.00 0.00 C ATOM 213 CD GLU A 14 0.568 3.586 -16.540 1.00 0.00 C ATOM 214 OE1 GLU A 14 -0.574 3.801 -16.054 1.00 0.00 O ATOM 215 OE2 GLU A 14 0.790 3.034 -17.651 1.00 0.00 O ATOM 0 H GLU A 14 1.868 1.851 -17.034 1.00 0.00 H new ATOM 0 HA GLU A 14 2.537 0.680 -14.407 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.931 2.788 -13.918 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.682 2.856 -13.935 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.670 4.787 -15.145 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.674 3.824 -16.211 1.00 0.00 H new ATOM 222 N ASN A 15 -0.588 1.152 -14.957 1.00 0.00 N ATOM 223 CA ASN A 15 -1.911 0.571 -14.858 1.00 0.00 C ATOM 224 C ASN A 15 -3.070 1.577 -15.210 1.00 0.00 C ATOM 225 O ASN A 15 -4.185 1.398 -14.724 1.00 0.00 O ATOM 226 CB ASN A 15 -2.142 0.041 -13.412 1.00 0.00 C ATOM 227 CG ASN A 15 -2.863 -1.289 -13.457 1.00 0.00 C ATOM 228 OD1 ASN A 15 -2.242 -2.336 -13.537 1.00 0.00 O ATOM 229 ND2 ASN A 15 -4.206 -1.291 -13.443 1.00 0.00 N ATOM 0 H ASN A 15 -0.600 2.170 -15.015 1.00 0.00 H new ATOM 0 HA ASN A 15 -1.944 -0.235 -15.591 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -1.186 -0.071 -12.900 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.727 0.762 -12.841 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -4.715 -2.173 -13.499 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.717 -0.411 -13.376 1.00 0.00 H new HETATM 236 N NH2 A 16 -2.886 2.612 -16.059 1.00 0.00 N TER 239 NH2 A 16