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+ -114:sc= 0.189 (180deg=0) USER MOD Single : A 5 GLN : amide:sc=-0.00235 X(o=-0.0023,f=0) USER MOD Single : A 8 TYR OH : rot -95:sc= 1.15 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 143:sc= -0.267 (180deg=-2.07!) USER MOD Single : A 15 ASN : amide:sc= 0.656 K(o=0.66,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.762 1.038 -9.952 1.00 0.00 N ATOM 2 CA MET A 1 2.483 -0.341 -9.436 1.00 0.00 C ATOM 3 C MET A 1 3.026 -1.325 -10.449 1.00 0.00 C ATOM 4 O MET A 1 3.475 -0.872 -11.504 1.00 0.00 O ATOM 5 CB MET A 1 0.956 -0.461 -9.128 1.00 0.00 C ATOM 6 CG MET A 1 0.655 -0.597 -7.625 1.00 0.00 C ATOM 7 SD MET A 1 1.150 0.870 -6.664 1.00 0.00 S ATOM 8 CE MET A 1 1.106 0.120 -5.008 1.00 0.00 C ATOM 0 H1 MET A 1 3.442 1.512 -9.324 1.00 0.00 H new ATOM 0 H2 MET A 1 3.160 0.976 -10.911 1.00 0.00 H new ATOM 0 H3 MET A 1 1.877 1.584 -9.980 1.00 0.00 H new ATOM 0 HA MET A 1 2.982 -0.564 -8.493 1.00 0.00 H new ATOM 0 HB2 MET A 1 0.442 0.418 -9.518 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.552 -1.326 -9.654 1.00 0.00 H new ATOM 0 HG2 MET A 1 -0.412 -0.771 -7.488 1.00 0.00 H new ATOM 0 HG3 MET A 1 1.173 -1.473 -7.234 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.383 0.866 -4.263 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.100 -0.244 -4.800 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.809 -0.712 -4.967 1.00 0.00 H new ATOM 20 N GLU A 2 3.008 -2.656 -10.165 1.00 0.00 N ATOM 21 CA GLU A 2 3.518 -3.666 -11.086 1.00 0.00 C ATOM 22 C GLU A 2 3.011 -5.064 -10.726 1.00 0.00 C ATOM 23 O GLU A 2 3.752 -6.039 -10.601 1.00 0.00 O ATOM 24 CB GLU A 2 5.090 -3.631 -11.197 1.00 0.00 C ATOM 25 CG GLU A 2 5.895 -3.931 -9.888 1.00 0.00 C ATOM 26 CD GLU A 2 6.894 -2.829 -9.501 1.00 0.00 C ATOM 27 OE1 GLU A 2 8.067 -2.901 -9.964 1.00 0.00 O ATOM 28 OE2 GLU A 2 6.488 -1.920 -8.725 1.00 0.00 O ATOM 0 H GLU A 2 2.639 -3.039 -9.295 1.00 0.00 H new ATOM 0 HA GLU A 2 3.126 -3.419 -12.073 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.394 -4.352 -11.956 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.384 -2.645 -11.559 1.00 0.00 H new ATOM 0 HG2 GLU A 2 5.193 -4.075 -9.067 1.00 0.00 H new ATOM 0 HG3 GLU A 2 6.435 -4.869 -10.013 1.00 0.00 H new ATOM 35 N GLU A 3 1.675 -5.231 -10.547 1.00 0.00 N ATOM 36 CA GLU A 3 0.953 -6.449 -10.204 1.00 0.00 C ATOM 37 C GLU A 3 0.769 -7.464 -11.347 1.00 0.00 C ATOM 38 O GLU A 3 -0.342 -7.907 -11.641 1.00 0.00 O ATOM 39 CB GLU A 3 -0.459 -6.037 -9.660 1.00 0.00 C ATOM 40 CG GLU A 3 -0.547 -4.708 -8.854 1.00 0.00 C ATOM 41 CD GLU A 3 -0.864 -3.509 -9.748 1.00 0.00 C ATOM 42 OE1 GLU A 3 -0.165 -3.388 -10.790 1.00 0.00 O ATOM 43 OE2 GLU A 3 -1.726 -2.672 -9.386 1.00 0.00 O ATOM 0 H GLU A 3 1.037 -4.442 -10.651 1.00 0.00 H new ATOM 0 HA GLU A 3 1.567 -6.964 -9.465 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.140 -5.965 -10.508 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.825 -6.843 -9.024 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.316 -4.801 -8.087 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.398 -4.535 -8.338 1.00 0.00 H new ATOM 50 N LEU A 4 1.883 -7.858 -12.017 1.00 0.00 N ATOM 51 CA LEU A 4 2.033 -8.795 -13.141 1.00 0.00 C ATOM 52 C LEU A 4 1.482 -10.243 -13.040 1.00 0.00 C ATOM 53 O LEU A 4 1.632 -11.058 -13.950 1.00 0.00 O ATOM 54 CB LEU A 4 3.548 -8.873 -13.540 1.00 0.00 C ATOM 55 CG LEU A 4 3.842 -8.274 -14.926 1.00 0.00 C ATOM 56 CD1 LEU A 4 3.000 -8.820 -16.072 1.00 0.00 C ATOM 57 CD2 LEU A 4 3.500 -6.811 -14.945 1.00 0.00 C ATOM 0 H LEU A 4 2.791 -7.481 -11.747 1.00 0.00 H new ATOM 0 HA LEU A 4 1.374 -8.348 -13.885 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.142 -8.348 -12.791 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.867 -9.915 -13.527 1.00 0.00 H new ATOM 0 HG LEU A 4 4.894 -8.519 -15.073 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.289 -8.330 -17.002 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.162 -9.894 -16.163 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.946 -8.627 -15.873 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.713 -6.400 -15.932 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.442 -6.682 -14.719 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.097 -6.288 -14.198 1.00 0.00 H new ATOM 69 N GLN A 5 0.833 -10.604 -11.906 1.00 0.00 N ATOM 70 CA GLN A 5 0.252 -11.879 -11.592 1.00 0.00 C ATOM 71 C GLN A 5 -1.253 -11.740 -11.335 1.00 0.00 C ATOM 72 O GLN A 5 -1.933 -12.740 -11.098 1.00 0.00 O ATOM 73 CB GLN A 5 1.002 -12.424 -10.336 1.00 0.00 C ATOM 74 CG GLN A 5 1.440 -11.389 -9.245 1.00 0.00 C ATOM 75 CD GLN A 5 2.957 -11.261 -9.089 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.556 -11.657 -8.098 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.636 -10.653 -10.082 1.00 0.00 N ATOM 0 H GLN A 5 0.707 -9.939 -11.143 1.00 0.00 H new ATOM 0 HA GLN A 5 0.359 -12.574 -12.424 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.361 -13.165 -9.858 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.894 -12.948 -10.679 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.026 -10.413 -9.497 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.009 -11.680 -8.287 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.141 -10.321 -10.910 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.645 -10.525 -10.006 1.00 0.00 H new ATOM 86 N ASP A 6 -1.793 -10.486 -11.376 1.00 0.00 N ATOM 87 CA ASP A 6 -3.198 -10.171 -11.151 1.00 0.00 C ATOM 88 C ASP A 6 -3.866 -9.540 -12.383 1.00 0.00 C ATOM 89 O ASP A 6 -4.326 -10.269 -13.258 1.00 0.00 O ATOM 90 CB ASP A 6 -3.345 -9.317 -9.844 1.00 0.00 C ATOM 91 CG ASP A 6 -3.196 -10.220 -8.613 1.00 0.00 C ATOM 92 OD1 ASP A 6 -2.033 -10.530 -8.232 1.00 0.00 O ATOM 93 OD2 ASP A 6 -4.254 -10.605 -8.038 1.00 0.00 O ATOM 0 H ASP A 6 -1.230 -9.659 -11.573 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.746 -11.101 -10.997 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.589 -8.532 -9.824 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.317 -8.823 -9.829 1.00 0.00 H new ATOM 98 N ASP A 7 -3.952 -8.184 -12.506 1.00 0.00 N ATOM 99 CA ASP A 7 -4.577 -7.480 -13.642 1.00 0.00 C ATOM 100 C ASP A 7 -3.574 -6.618 -14.431 1.00 0.00 C ATOM 101 O ASP A 7 -3.818 -5.456 -14.758 1.00 0.00 O ATOM 102 CB ASP A 7 -5.794 -6.631 -13.088 1.00 0.00 C ATOM 103 CG ASP A 7 -7.170 -7.116 -13.545 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.259 -7.981 -14.452 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.176 -6.588 -12.995 1.00 0.00 O ATOM 0 H ASP A 7 -3.580 -7.548 -11.801 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.940 -8.213 -14.362 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.762 -6.644 -11.999 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.667 -5.594 -13.399 1.00 0.00 H new ATOM 110 N TYR A 8 -2.392 -7.196 -14.757 1.00 0.00 N ATOM 111 CA TYR A 8 -1.309 -6.568 -15.495 1.00 0.00 C ATOM 112 C TYR A 8 -0.485 -7.638 -16.183 1.00 0.00 C ATOM 113 O TYR A 8 -0.139 -8.667 -15.612 1.00 0.00 O ATOM 114 CB TYR A 8 -0.632 -5.383 -14.693 1.00 0.00 C ATOM 115 CG TYR A 8 0.601 -4.770 -15.307 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.771 -4.596 -16.664 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.644 -4.407 -14.500 1.00 0.00 C ATOM 118 CE1 TYR A 8 1.921 -4.102 -17.193 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.806 -3.907 -15.022 1.00 0.00 C ATOM 120 CZ TYR A 8 2.955 -3.748 -16.376 1.00 0.00 C ATOM 121 OH TYR A 8 4.146 -3.239 -16.922 1.00 0.00 O ATOM 0 H TYR A 8 -2.175 -8.157 -14.493 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.652 -5.978 -16.345 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.373 -4.595 -14.559 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.372 -5.749 -13.700 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.037 -4.861 -17.329 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.549 -4.517 -13.430 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.017 -3.989 -18.263 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.615 -3.635 -14.360 1.00 0.00 H new ATOM 0 HH TYR A 8 4.791 -3.968 -17.037 1.00 0.00 H new ATOM 131 N GLU A 9 -0.175 -7.345 -17.478 1.00 0.00 N ATOM 132 CA GLU A 9 0.580 -8.079 -18.461 1.00 0.00 C ATOM 133 C GLU A 9 1.281 -7.005 -19.261 1.00 0.00 C ATOM 134 O GLU A 9 0.694 -5.965 -19.574 1.00 0.00 O ATOM 135 CB GLU A 9 -0.254 -9.110 -19.289 1.00 0.00 C ATOM 136 CG GLU A 9 -0.896 -8.665 -20.639 1.00 0.00 C ATOM 137 CD GLU A 9 -2.113 -7.757 -20.478 1.00 0.00 C ATOM 138 OE1 GLU A 9 -2.967 -8.050 -19.601 1.00 0.00 O ATOM 139 OE2 GLU A 9 -2.230 -6.794 -21.286 1.00 0.00 O ATOM 0 H GLU A 9 -0.506 -6.468 -17.880 1.00 0.00 H new ATOM 0 HA GLU A 9 1.300 -8.759 -18.005 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.393 -9.961 -19.499 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.058 -9.471 -18.648 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.144 -8.146 -21.233 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.189 -9.552 -21.200 1.00 0.00 H new ATOM 146 N ASP A 10 2.581 -7.187 -19.621 1.00 0.00 N ATOM 147 CA ASP A 10 3.373 -6.221 -20.378 1.00 0.00 C ATOM 148 C ASP A 10 3.088 -6.144 -21.891 1.00 0.00 C ATOM 149 O ASP A 10 3.803 -6.673 -22.737 1.00 0.00 O ATOM 150 CB ASP A 10 4.899 -6.441 -20.159 1.00 0.00 C ATOM 151 CG ASP A 10 5.224 -6.267 -18.694 1.00 0.00 C ATOM 152 OD1 ASP A 10 5.119 -5.108 -18.211 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.574 -7.277 -18.032 1.00 0.00 O ATOM 0 H ASP A 10 3.103 -8.030 -19.381 1.00 0.00 H new ATOM 0 HA ASP A 10 3.051 -5.264 -19.968 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.185 -7.439 -20.491 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.470 -5.730 -20.757 1.00 0.00 H new ATOM 158 N MET A 11 1.986 -5.445 -22.216 1.00 0.00 N ATOM 159 CA MET A 11 1.449 -5.185 -23.547 1.00 0.00 C ATOM 160 C MET A 11 1.024 -3.734 -23.494 1.00 0.00 C ATOM 161 O MET A 11 1.341 -2.904 -24.345 1.00 0.00 O ATOM 162 CB MET A 11 0.225 -6.088 -23.902 1.00 0.00 C ATOM 163 CG MET A 11 0.614 -7.507 -24.348 1.00 0.00 C ATOM 164 SD MET A 11 -0.590 -8.291 -25.473 1.00 0.00 S ATOM 165 CE MET A 11 -1.613 -9.066 -24.187 1.00 0.00 C ATOM 0 H MET A 11 1.409 -5.017 -21.492 1.00 0.00 H new ATOM 0 HA MET A 11 2.192 -5.401 -24.315 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.429 -6.156 -23.033 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.349 -5.611 -24.697 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.585 -7.468 -24.842 1.00 0.00 H new ATOM 0 HG3 MET A 11 0.732 -8.135 -23.465 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.432 -9.614 -24.654 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.003 -9.755 -23.603 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.019 -8.295 -23.532 1.00 0.00 H new ATOM 175 N MET A 12 0.262 -3.403 -22.418 1.00 0.00 N ATOM 176 CA MET A 12 -0.291 -2.110 -22.077 1.00 0.00 C ATOM 177 C MET A 12 0.723 -1.203 -21.359 1.00 0.00 C ATOM 178 O MET A 12 0.452 -0.607 -20.320 1.00 0.00 O ATOM 179 CB MET A 12 -1.575 -2.339 -21.225 1.00 0.00 C ATOM 180 CG MET A 12 -1.402 -3.181 -19.934 1.00 0.00 C ATOM 181 SD MET A 12 -2.916 -3.249 -18.925 1.00 0.00 S ATOM 182 CE MET A 12 -2.188 -2.794 -17.323 1.00 0.00 C ATOM 0 H MET A 12 0.011 -4.107 -21.724 1.00 0.00 H new ATOM 0 HA MET A 12 -0.547 -1.579 -22.994 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.979 -1.366 -20.947 1.00 0.00 H new ATOM 0 HB3 MET A 12 -2.320 -2.826 -21.854 1.00 0.00 H new ATOM 0 HG2 MET A 12 -1.106 -4.195 -20.204 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.592 -2.760 -19.338 1.00 0.00 H new ATOM 0 HE1 MET A 12 -2.888 -2.167 -16.770 1.00 0.00 H new ATOM 0 HE2 MET A 12 -1.978 -3.697 -16.749 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.261 -2.245 -17.487 1.00 0.00 H new ATOM 192 N GLU A 13 1.959 -1.083 -21.932 1.00 0.00 N ATOM 193 CA GLU A 13 3.088 -0.281 -21.439 1.00 0.00 C ATOM 194 C GLU A 13 2.926 1.220 -21.708 1.00 0.00 C ATOM 195 O GLU A 13 3.630 2.069 -21.160 1.00 0.00 O ATOM 196 CB GLU A 13 4.438 -0.761 -22.054 1.00 0.00 C ATOM 197 CG GLU A 13 4.839 -2.211 -21.684 1.00 0.00 C ATOM 198 CD GLU A 13 5.568 -2.877 -22.844 1.00 0.00 C ATOM 199 OE1 GLU A 13 4.888 -3.118 -23.873 1.00 0.00 O ATOM 200 OE2 GLU A 13 6.795 -3.125 -22.726 1.00 0.00 O ATOM 0 H GLU A 13 2.191 -1.575 -22.795 1.00 0.00 H new ATOM 0 HA GLU A 13 3.097 -0.431 -20.359 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.376 -0.682 -23.139 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.230 -0.086 -21.730 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.479 -2.203 -20.801 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.949 -2.786 -21.428 1.00 0.00 H new ATOM 207 N GLU A 14 1.952 1.586 -22.581 1.00 0.00 N ATOM 208 CA GLU A 14 1.554 2.899 -23.030 1.00 0.00 C ATOM 209 C GLU A 14 0.666 3.631 -22.006 1.00 0.00 C ATOM 210 O GLU A 14 -0.462 4.044 -22.273 1.00 0.00 O ATOM 211 CB GLU A 14 0.821 2.670 -24.383 1.00 0.00 C ATOM 212 CG GLU A 14 -0.223 1.506 -24.400 1.00 0.00 C ATOM 213 CD GLU A 14 -1.406 1.810 -25.320 1.00 0.00 C ATOM 214 OE1 GLU A 14 -1.192 2.442 -26.387 1.00 0.00 O ATOM 215 OE2 GLU A 14 -2.540 1.385 -24.969 1.00 0.00 O ATOM 0 H GLU A 14 1.376 0.869 -23.023 1.00 0.00 H new ATOM 0 HA GLU A 14 2.419 3.551 -23.149 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.313 3.593 -24.661 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.569 2.474 -25.152 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.264 0.587 -24.727 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.587 1.331 -23.388 1.00 0.00 H new ATOM 222 N ASN A 15 1.202 3.795 -20.771 1.00 0.00 N ATOM 223 CA ASN A 15 0.613 4.436 -19.601 1.00 0.00 C ATOM 224 C ASN A 15 0.236 5.960 -19.753 1.00 0.00 C ATOM 225 O ASN A 15 0.708 6.835 -19.032 1.00 0.00 O ATOM 226 CB ASN A 15 1.596 4.257 -18.400 1.00 0.00 C ATOM 227 CG ASN A 15 0.897 4.244 -17.047 1.00 0.00 C ATOM 228 OD1 ASN A 15 0.792 3.239 -16.355 1.00 0.00 O ATOM 229 ND2 ASN A 15 0.405 5.420 -16.620 1.00 0.00 N ATOM 0 H ASN A 15 2.139 3.447 -20.566 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.344 3.939 -19.444 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.147 3.325 -18.526 1.00 0.00 H new ATOM 0 HB3 ASN A 15 2.328 5.064 -18.415 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.060 5.480 -15.714 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.496 6.253 -17.202 1.00 0.00 H new HETATM 236 N NH2 A 16 -0.703 6.307 -20.655 1.00 0.00 N TER 239 NH2 A 16