USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=5 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 -174:sc= 0 (180deg=-0.0385) USER MOD Single : A 1 MET N :NH3+ -123:sc= 0.265 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.0253 X(o=-0.025,f=0) USER MOD Single : A 8 TYR OH : rot -174:sc= 1.01 USER MOD Single : A 11 MET CE :methyl -175:sc= 0 (180deg=-0.055) USER MOD Single : A 12 MET CE :methyl 168:sc= -0.751 (180deg=-1.42) USER MOD Single : A 15 ASN : amide:sc= 0.113 K(o=0.11,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.243 -12.895 -6.416 1.00 0.00 N ATOM 2 CA MET A 1 9.909 -13.268 -6.995 1.00 0.00 C ATOM 3 C MET A 1 9.699 -12.335 -8.159 1.00 0.00 C ATOM 4 O MET A 1 10.675 -11.712 -8.573 1.00 0.00 O ATOM 5 CB MET A 1 8.785 -13.201 -5.906 1.00 0.00 C ATOM 6 CG MET A 1 7.860 -14.437 -5.932 1.00 0.00 C ATOM 7 SD MET A 1 8.343 -15.742 -4.757 1.00 0.00 S ATOM 8 CE MET A 1 9.108 -16.882 -5.949 1.00 0.00 C ATOM 0 H1 MET A 1 11.864 -13.729 -6.410 1.00 0.00 H new ATOM 0 H2 MET A 1 11.675 -12.145 -6.993 1.00 0.00 H new ATOM 0 H3 MET A 1 11.115 -12.552 -5.443 1.00 0.00 H new ATOM 0 HA MET A 1 9.873 -14.300 -7.344 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.243 -13.115 -4.921 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.188 -12.302 -6.059 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.841 -14.121 -5.711 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.853 -14.853 -6.940 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.380 -17.809 -5.443 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.401 -17.100 -6.750 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.002 -16.422 -6.370 1.00 0.00 H new ATOM 20 N GLU A 2 8.464 -12.215 -8.698 1.00 0.00 N ATOM 21 CA GLU A 2 8.147 -11.347 -9.817 1.00 0.00 C ATOM 22 C GLU A 2 6.821 -10.653 -9.561 1.00 0.00 C ATOM 23 O GLU A 2 5.911 -11.193 -8.931 1.00 0.00 O ATOM 24 CB GLU A 2 8.110 -12.117 -11.165 1.00 0.00 C ATOM 25 CG GLU A 2 7.023 -13.224 -11.269 1.00 0.00 C ATOM 26 CD GLU A 2 7.406 -14.270 -12.298 1.00 0.00 C ATOM 27 OE1 GLU A 2 8.295 -15.101 -11.976 1.00 0.00 O ATOM 28 OE2 GLU A 2 6.804 -14.255 -13.402 1.00 0.00 O ATOM 0 H GLU A 2 7.658 -12.734 -8.350 1.00 0.00 H new ATOM 0 HA GLU A 2 8.939 -10.603 -9.901 1.00 0.00 H new ATOM 0 HB2 GLU A 2 7.952 -11.399 -11.970 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.086 -12.573 -11.331 1.00 0.00 H new ATOM 0 HG2 GLU A 2 6.888 -13.698 -10.297 1.00 0.00 H new ATOM 0 HG3 GLU A 2 6.067 -12.775 -11.540 1.00 0.00 H new ATOM 35 N GLU A 3 6.696 -9.401 -10.058 1.00 0.00 N ATOM 36 CA GLU A 3 5.594 -8.471 -9.991 1.00 0.00 C ATOM 37 C GLU A 3 4.552 -8.640 -11.103 1.00 0.00 C ATOM 38 O GLU A 3 4.123 -7.701 -11.774 1.00 0.00 O ATOM 39 CB GLU A 3 6.190 -7.026 -9.930 1.00 0.00 C ATOM 40 CG GLU A 3 7.399 -6.708 -10.864 1.00 0.00 C ATOM 41 CD GLU A 3 8.700 -7.301 -10.355 1.00 0.00 C ATOM 42 OE1 GLU A 3 9.303 -6.751 -9.404 1.00 0.00 O ATOM 43 OE2 GLU A 3 9.055 -8.386 -10.886 1.00 0.00 O ATOM 0 H GLU A 3 7.473 -8.989 -10.575 1.00 0.00 H new ATOM 0 HA GLU A 3 5.021 -8.680 -9.088 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.391 -6.322 -10.162 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.498 -6.832 -8.903 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.194 -7.094 -11.862 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.508 -5.627 -10.956 1.00 0.00 H new ATOM 50 N LEU A 4 4.103 -9.901 -11.305 1.00 0.00 N ATOM 51 CA LEU A 4 3.132 -10.349 -12.263 1.00 0.00 C ATOM 52 C LEU A 4 1.939 -10.863 -11.462 1.00 0.00 C ATOM 53 O LEU A 4 1.845 -12.036 -11.114 1.00 0.00 O ATOM 54 CB LEU A 4 3.762 -11.461 -13.152 1.00 0.00 C ATOM 55 CG LEU A 4 3.304 -11.393 -14.611 1.00 0.00 C ATOM 56 CD1 LEU A 4 1.790 -11.497 -14.748 1.00 0.00 C ATOM 57 CD2 LEU A 4 3.711 -10.084 -15.263 1.00 0.00 C ATOM 0 H LEU A 4 4.456 -10.675 -10.743 1.00 0.00 H new ATOM 0 HA LEU A 4 2.809 -9.552 -12.933 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.848 -11.377 -13.114 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.503 -12.437 -12.741 1.00 0.00 H new ATOM 0 HG LEU A 4 3.785 -12.239 -15.101 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.515 -11.444 -15.802 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.451 -12.446 -14.332 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.319 -10.676 -14.208 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.369 -10.071 -16.298 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.260 -9.252 -14.722 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.796 -9.987 -15.238 1.00 0.00 H new ATOM 69 N GLN A 5 0.984 -9.957 -11.147 1.00 0.00 N ATOM 70 CA GLN A 5 -0.230 -10.203 -10.399 1.00 0.00 C ATOM 71 C GLN A 5 -1.396 -10.478 -11.355 1.00 0.00 C ATOM 72 O GLN A 5 -1.217 -10.643 -12.562 1.00 0.00 O ATOM 73 CB GLN A 5 -0.517 -8.991 -9.443 1.00 0.00 C ATOM 74 CG GLN A 5 0.173 -7.626 -9.763 1.00 0.00 C ATOM 75 CD GLN A 5 1.272 -7.311 -8.756 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.244 -6.307 -8.058 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.265 -8.206 -8.629 1.00 0.00 N ATOM 0 H GLN A 5 1.064 -8.982 -11.435 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.108 -11.091 -9.779 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.594 -8.825 -9.428 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.225 -9.285 -8.435 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.595 -7.656 -10.767 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.571 -6.829 -9.754 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.278 -9.040 -9.216 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.006 -8.052 -7.945 1.00 0.00 H new ATOM 86 N ASP A 6 -2.638 -10.537 -10.808 1.00 0.00 N ATOM 87 CA ASP A 6 -3.954 -10.778 -11.408 1.00 0.00 C ATOM 88 C ASP A 6 -4.304 -9.941 -12.641 1.00 0.00 C ATOM 89 O ASP A 6 -4.892 -10.428 -13.602 1.00 0.00 O ATOM 90 CB ASP A 6 -5.052 -10.572 -10.312 1.00 0.00 C ATOM 91 CG ASP A 6 -4.603 -11.167 -8.988 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.650 -10.602 -8.377 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.179 -12.209 -8.597 1.00 0.00 O ATOM 0 H ASP A 6 -2.740 -10.397 -9.803 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.914 -11.803 -11.778 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.256 -9.508 -10.189 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.984 -11.040 -10.630 1.00 0.00 H new ATOM 98 N ASP A 7 -3.920 -8.644 -12.614 1.00 0.00 N ATOM 99 CA ASP A 7 -4.123 -7.659 -13.656 1.00 0.00 C ATOM 100 C ASP A 7 -2.730 -7.390 -14.225 1.00 0.00 C ATOM 101 O ASP A 7 -1.852 -6.834 -13.562 1.00 0.00 O ATOM 102 CB ASP A 7 -4.800 -6.371 -13.080 1.00 0.00 C ATOM 103 CG ASP A 7 -5.871 -5.835 -14.018 1.00 0.00 C ATOM 104 OD1 ASP A 7 -5.755 -6.081 -15.247 1.00 0.00 O ATOM 105 OD2 ASP A 7 -6.807 -5.163 -13.512 1.00 0.00 O ATOM 0 H ASP A 7 -3.433 -8.252 -11.808 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.799 -8.007 -14.437 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.244 -6.595 -12.110 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.043 -5.604 -12.915 1.00 0.00 H new ATOM 110 N TYR A 8 -2.494 -7.794 -15.494 1.00 0.00 N ATOM 111 CA TYR A 8 -1.234 -7.623 -16.184 1.00 0.00 C ATOM 112 C TYR A 8 -1.512 -7.065 -17.586 1.00 0.00 C ATOM 113 O TYR A 8 -2.602 -7.200 -18.137 1.00 0.00 O ATOM 114 CB TYR A 8 -0.361 -8.919 -16.201 1.00 0.00 C ATOM 115 CG TYR A 8 1.014 -8.548 -16.718 1.00 0.00 C ATOM 116 CD1 TYR A 8 1.796 -7.585 -16.102 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.491 -9.127 -17.860 1.00 0.00 C ATOM 118 CE1 TYR A 8 3.009 -7.209 -16.609 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.704 -8.756 -18.369 1.00 0.00 C ATOM 120 CZ TYR A 8 3.477 -7.798 -17.758 1.00 0.00 C ATOM 121 OH TYR A 8 4.721 -7.440 -18.313 1.00 0.00 O ATOM 0 H TYR A 8 -3.203 -8.256 -16.063 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.627 -6.905 -15.633 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.290 -9.344 -15.200 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.816 -9.677 -16.838 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.438 -7.118 -15.196 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.906 -9.882 -18.364 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.596 -6.453 -16.109 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.063 -9.227 -19.272 1.00 0.00 H new ATOM 0 HH TYR A 8 4.838 -7.893 -19.174 1.00 0.00 H new ATOM 131 N GLU A 9 -0.461 -6.430 -18.160 1.00 0.00 N ATOM 132 CA GLU A 9 -0.402 -5.814 -19.466 1.00 0.00 C ATOM 133 C GLU A 9 1.003 -6.004 -19.980 1.00 0.00 C ATOM 134 O GLU A 9 1.319 -7.098 -20.427 1.00 0.00 O ATOM 135 CB GLU A 9 -0.918 -4.348 -19.502 1.00 0.00 C ATOM 136 CG GLU A 9 -1.025 -3.745 -20.929 1.00 0.00 C ATOM 137 CD GLU A 9 -1.777 -2.430 -20.905 1.00 0.00 C ATOM 138 OE1 GLU A 9 -3.031 -2.481 -20.980 1.00 0.00 O ATOM 139 OE2 GLU A 9 -1.109 -1.363 -20.815 1.00 0.00 O ATOM 0 H GLU A 9 0.426 -6.340 -17.665 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.102 -6.304 -20.142 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.899 -4.308 -19.029 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.251 -3.725 -18.906 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.027 -3.590 -21.339 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.535 -4.448 -21.588 1.00 0.00 H new ATOM 146 N ASP A 10 1.849 -4.951 -19.921 1.00 0.00 N ATOM 147 CA ASP A 10 3.246 -4.955 -20.368 1.00 0.00 C ATOM 148 C ASP A 10 3.902 -3.610 -20.163 1.00 0.00 C ATOM 149 O ASP A 10 4.960 -3.517 -19.540 1.00 0.00 O ATOM 150 CB ASP A 10 3.491 -5.476 -21.838 1.00 0.00 C ATOM 151 CG ASP A 10 4.040 -6.899 -21.845 1.00 0.00 C ATOM 152 OD1 ASP A 10 4.538 -7.388 -20.790 1.00 0.00 O ATOM 153 OD2 ASP A 10 3.992 -7.514 -22.941 1.00 0.00 O ATOM 0 H ASP A 10 1.560 -4.047 -19.547 1.00 0.00 H new ATOM 0 HA ASP A 10 3.722 -5.694 -19.724 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.556 -5.443 -22.397 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.190 -4.813 -22.348 1.00 0.00 H new ATOM 158 N MET A 11 3.320 -2.480 -20.657 1.00 0.00 N ATOM 159 CA MET A 11 3.852 -1.110 -20.522 1.00 0.00 C ATOM 160 C MET A 11 3.656 -0.484 -19.124 1.00 0.00 C ATOM 161 O MET A 11 3.195 0.640 -18.929 1.00 0.00 O ATOM 162 CB MET A 11 3.339 -0.207 -21.679 1.00 0.00 C ATOM 163 CG MET A 11 1.815 0.016 -21.773 1.00 0.00 C ATOM 164 SD MET A 11 1.349 0.986 -23.242 1.00 0.00 S ATOM 165 CE MET A 11 -0.062 -0.049 -23.729 1.00 0.00 C ATOM 0 H MET A 11 2.441 -2.508 -21.174 1.00 0.00 H new ATOM 0 HA MET A 11 4.935 -1.187 -20.614 1.00 0.00 H new ATOM 0 HB2 MET A 11 3.818 0.767 -21.586 1.00 0.00 H new ATOM 0 HB3 MET A 11 3.676 -0.639 -22.621 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.310 -0.949 -21.802 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.469 0.530 -20.876 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.465 0.307 -24.677 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.266 -1.083 -23.840 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.835 0.006 -22.963 1.00 0.00 H new ATOM 175 N MET A 12 4.043 -1.310 -18.128 1.00 0.00 N ATOM 176 CA MET A 12 4.027 -1.140 -16.701 1.00 0.00 C ATOM 177 C MET A 12 5.182 -1.905 -16.060 1.00 0.00 C ATOM 178 O MET A 12 5.289 -1.944 -14.835 1.00 0.00 O ATOM 179 CB MET A 12 2.668 -1.670 -16.140 1.00 0.00 C ATOM 180 CG MET A 12 2.397 -3.201 -16.280 1.00 0.00 C ATOM 181 SD MET A 12 2.291 -4.055 -14.676 1.00 0.00 S ATOM 182 CE MET A 12 0.601 -4.603 -15.025 1.00 0.00 C ATOM 0 H MET A 12 4.421 -2.228 -18.364 1.00 0.00 H new ATOM 0 HA MET A 12 4.139 -0.082 -16.465 1.00 0.00 H new ATOM 0 HB2 MET A 12 2.613 -1.411 -15.083 1.00 0.00 H new ATOM 0 HB3 MET A 12 1.862 -1.135 -16.642 1.00 0.00 H new ATOM 0 HG2 MET A 12 1.466 -3.351 -16.827 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.192 -3.652 -16.874 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.304 -5.355 -14.294 1.00 0.00 H new ATOM 0 HE2 MET A 12 -0.077 -3.752 -14.966 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.557 -5.033 -16.026 1.00 0.00 H new ATOM 192 N GLU A 13 6.089 -2.551 -16.872 1.00 0.00 N ATOM 193 CA GLU A 13 7.259 -3.346 -16.487 1.00 0.00 C ATOM 194 C GLU A 13 8.368 -2.603 -15.717 1.00 0.00 C ATOM 195 O GLU A 13 9.151 -3.180 -14.963 1.00 0.00 O ATOM 196 CB GLU A 13 7.871 -4.050 -17.737 1.00 0.00 C ATOM 197 CG GLU A 13 8.331 -3.121 -18.904 1.00 0.00 C ATOM 198 CD GLU A 13 9.596 -3.630 -19.602 1.00 0.00 C ATOM 199 OE1 GLU A 13 9.742 -4.869 -19.785 1.00 0.00 O ATOM 200 OE2 GLU A 13 10.438 -2.764 -19.963 1.00 0.00 O ATOM 0 H GLU A 13 5.991 -2.511 -17.887 1.00 0.00 H new ATOM 0 HA GLU A 13 6.863 -4.069 -15.774 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.729 -4.639 -17.411 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.134 -4.751 -18.129 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.527 -3.037 -19.635 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.514 -2.119 -18.515 1.00 0.00 H new ATOM 207 N GLU A 14 8.426 -1.267 -15.921 1.00 0.00 N ATOM 208 CA GLU A 14 9.315 -0.287 -15.372 1.00 0.00 C ATOM 209 C GLU A 14 8.623 0.482 -14.247 1.00 0.00 C ATOM 210 O GLU A 14 7.397 0.580 -14.183 1.00 0.00 O ATOM 211 CB GLU A 14 9.641 0.674 -16.544 1.00 0.00 C ATOM 212 CG GLU A 14 8.404 1.172 -17.372 1.00 0.00 C ATOM 213 CD GLU A 14 8.225 2.689 -17.390 1.00 0.00 C ATOM 214 OE1 GLU A 14 8.972 3.433 -16.699 1.00 0.00 O ATOM 215 OE2 GLU A 14 7.283 3.109 -18.113 1.00 0.00 O ATOM 0 H GLU A 14 7.759 -0.826 -16.554 1.00 0.00 H new ATOM 0 HA GLU A 14 10.212 -0.743 -14.953 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.162 1.544 -16.144 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.332 0.172 -17.222 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.503 0.818 -18.398 1.00 0.00 H new ATOM 0 HG3 GLU A 14 7.502 0.717 -16.963 1.00 0.00 H new ATOM 222 N ASN A 15 9.390 1.065 -13.300 1.00 0.00 N ATOM 223 CA ASN A 15 8.883 1.820 -12.178 1.00 0.00 C ATOM 224 C ASN A 15 8.261 3.223 -12.555 1.00 0.00 C ATOM 225 O ASN A 15 8.788 4.287 -12.243 1.00 0.00 O ATOM 226 CB ASN A 15 10.040 1.972 -11.153 1.00 0.00 C ATOM 227 CG ASN A 15 11.351 2.387 -11.809 1.00 0.00 C ATOM 228 OD1 ASN A 15 12.219 1.566 -12.071 1.00 0.00 O ATOM 229 ND2 ASN A 15 11.500 3.681 -12.138 1.00 0.00 N ATOM 0 H ASN A 15 10.408 1.010 -13.313 1.00 0.00 H new ATOM 0 HA ASN A 15 8.045 1.267 -11.754 1.00 0.00 H new ATOM 0 HB2 ASN A 15 9.762 2.713 -10.404 1.00 0.00 H new ATOM 0 HB3 ASN A 15 10.183 1.027 -10.629 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.347 3.992 -12.614 1.00 0.00 H new ATOM 0 HD22 ASN A 15 10.766 4.352 -11.912 1.00 0.00 H new HETATM 236 N NH2 A 16 7.100 3.243 -13.241 1.00 0.00 N TER 239 NH2 A 16