USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 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 Set 1.1: A 1 MET N :NH3+ 164:sc= 2.64 (180deg=1.11) USER MOD Set 1.2: A 5 GLN : amide:sc= 1.54 K(o=4.2,f=-6.9!) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 147:sc= 1.31 USER MOD Single : A 11 MET CE :methyl 161:sc= -0.0629 (180deg=-0.621) USER MOD Single : A 12 MET CE :methyl -163:sc= -1.4 (180deg=-1.65) USER MOD Single : A 15 ASN : amide:sc= -1.87 K(o=-1.9,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 26.645 22.166 -0.793 1.00 0.00 N ATOM 2 CA MET A 1 27.099 20.930 -1.504 1.00 0.00 C ATOM 3 C MET A 1 27.141 19.731 -0.558 1.00 0.00 C ATOM 4 O MET A 1 28.105 18.972 -0.508 1.00 0.00 O ATOM 5 CB MET A 1 28.503 21.218 -2.129 1.00 0.00 C ATOM 6 CG MET A 1 28.543 22.327 -3.209 1.00 0.00 C ATOM 7 SD MET A 1 28.514 24.033 -2.572 1.00 0.00 S ATOM 8 CE MET A 1 28.679 24.798 -4.206 1.00 0.00 C ATOM 0 H1 MET A 1 26.879 23.002 -1.366 1.00 0.00 H new ATOM 0 H2 MET A 1 25.616 22.124 -0.646 1.00 0.00 H new ATOM 0 H3 MET A 1 27.123 22.232 0.128 1.00 0.00 H new ATOM 0 HA MET A 1 26.392 20.674 -2.293 1.00 0.00 H new ATOM 0 HB2 MET A 1 29.188 21.493 -1.327 1.00 0.00 H new ATOM 0 HB3 MET A 1 28.881 20.295 -2.568 1.00 0.00 H new ATOM 0 HG2 MET A 1 29.444 22.196 -3.808 1.00 0.00 H new ATOM 0 HG3 MET A 1 27.693 22.191 -3.877 1.00 0.00 H new ATOM 0 HE1 MET A 1 28.688 25.883 -4.101 1.00 0.00 H new ATOM 0 HE2 MET A 1 29.610 24.470 -4.669 1.00 0.00 H new ATOM 0 HE3 MET A 1 27.838 24.502 -4.833 1.00 0.00 H new ATOM 20 N GLU A 2 26.080 19.571 0.264 1.00 0.00 N ATOM 21 CA GLU A 2 25.868 18.562 1.285 1.00 0.00 C ATOM 22 C GLU A 2 24.808 17.576 0.786 1.00 0.00 C ATOM 23 O GLU A 2 23.988 17.952 -0.045 1.00 0.00 O ATOM 24 CB GLU A 2 25.366 19.278 2.586 1.00 0.00 C ATOM 25 CG GLU A 2 26.261 20.446 3.118 1.00 0.00 C ATOM 26 CD GLU A 2 26.284 21.676 2.220 1.00 0.00 C ATOM 27 OE1 GLU A 2 25.193 22.154 1.824 1.00 0.00 O ATOM 28 OE2 GLU A 2 27.377 22.073 1.741 1.00 0.00 O ATOM 0 H GLU A 2 25.288 20.211 0.212 1.00 0.00 H new ATOM 0 HA GLU A 2 26.790 18.021 1.497 1.00 0.00 H new ATOM 0 HB2 GLU A 2 24.366 19.670 2.398 1.00 0.00 H new ATOM 0 HB3 GLU A 2 25.272 18.531 3.374 1.00 0.00 H new ATOM 0 HG2 GLU A 2 25.907 20.739 4.106 1.00 0.00 H new ATOM 0 HG3 GLU A 2 27.281 20.080 3.240 1.00 0.00 H new ATOM 35 N GLU A 3 24.770 16.305 1.266 1.00 0.00 N ATOM 36 CA GLU A 3 23.855 15.185 0.938 1.00 0.00 C ATOM 37 C GLU A 3 22.437 15.439 0.369 1.00 0.00 C ATOM 38 O GLU A 3 22.007 14.893 -0.644 1.00 0.00 O ATOM 39 CB GLU A 3 23.768 14.221 2.160 1.00 0.00 C ATOM 40 CG GLU A 3 25.129 13.671 2.684 1.00 0.00 C ATOM 41 CD GLU A 3 25.843 12.716 1.736 1.00 0.00 C ATOM 42 OE1 GLU A 3 26.352 13.197 0.699 1.00 0.00 O ATOM 43 OE2 GLU A 3 25.916 11.508 2.074 1.00 0.00 O ATOM 0 H GLU A 3 25.452 16.012 1.965 1.00 0.00 H new ATOM 0 HA GLU A 3 24.344 14.769 0.057 1.00 0.00 H new ATOM 0 HB2 GLU A 3 23.269 14.743 2.977 1.00 0.00 H new ATOM 0 HB3 GLU A 3 23.136 13.376 1.889 1.00 0.00 H new ATOM 0 HG2 GLU A 3 25.789 14.513 2.892 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.957 13.159 3.631 1.00 0.00 H new ATOM 50 N LEU A 4 21.669 16.313 1.041 1.00 0.00 N ATOM 51 CA LEU A 4 20.309 16.727 0.712 1.00 0.00 C ATOM 52 C LEU A 4 20.169 18.066 -0.028 1.00 0.00 C ATOM 53 O LEU A 4 19.739 19.078 0.520 1.00 0.00 O ATOM 54 CB LEU A 4 19.408 16.657 1.979 1.00 0.00 C ATOM 55 CG LEU A 4 18.689 15.301 2.130 1.00 0.00 C ATOM 56 CD1 LEU A 4 17.656 15.112 1.017 1.00 0.00 C ATOM 57 CD2 LEU A 4 19.645 14.109 2.091 1.00 0.00 C ATOM 0 H LEU A 4 22.011 16.775 1.883 1.00 0.00 H new ATOM 0 HA LEU A 4 19.961 16.007 -0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 4 20.019 16.839 2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 4 18.665 17.453 1.935 1.00 0.00 H new ATOM 0 HG LEU A 4 18.210 15.329 3.109 1.00 0.00 H new ATOM 0 HD11 LEU A 4 17.160 14.150 1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 4 16.916 15.911 1.068 1.00 0.00 H new ATOM 0 HD13 LEU A 4 18.155 15.141 0.049 1.00 0.00 H new ATOM 0 HD21 LEU A 4 19.078 13.184 2.202 1.00 0.00 H new ATOM 0 HD22 LEU A 4 20.174 14.098 1.138 1.00 0.00 H new ATOM 0 HD23 LEU A 4 20.365 14.193 2.905 1.00 0.00 H new ATOM 69 N GLN A 5 20.506 18.048 -1.331 1.00 0.00 N ATOM 70 CA GLN A 5 20.417 19.171 -2.279 1.00 0.00 C ATOM 71 C GLN A 5 20.755 18.713 -3.696 1.00 0.00 C ATOM 72 O GLN A 5 19.927 18.826 -4.597 1.00 0.00 O ATOM 73 CB GLN A 5 21.123 20.508 -1.879 1.00 0.00 C ATOM 74 CG GLN A 5 22.667 20.468 -1.839 1.00 0.00 C ATOM 75 CD GLN A 5 23.270 21.488 -0.889 1.00 0.00 C ATOM 76 OE1 GLN A 5 24.021 22.389 -1.266 1.00 0.00 O ATOM 77 NE2 GLN A 5 23.004 21.307 0.419 1.00 0.00 N ATOM 0 H GLN A 5 20.867 17.203 -1.773 1.00 0.00 H new ATOM 0 HA GLN A 5 19.369 19.468 -2.239 1.00 0.00 H new ATOM 0 HB2 GLN A 5 20.817 21.283 -2.582 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.761 20.808 -0.896 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.990 19.470 -1.542 1.00 0.00 H new ATOM 0 HG3 GLN A 5 23.054 20.643 -2.843 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.380 20.556 0.713 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.427 21.921 1.115 1.00 0.00 H new ATOM 86 N ASP A 6 21.981 18.179 -3.924 1.00 0.00 N ATOM 87 CA ASP A 6 22.529 17.669 -5.181 1.00 0.00 C ATOM 88 C ASP A 6 21.970 16.265 -5.562 1.00 0.00 C ATOM 89 O ASP A 6 21.129 15.695 -4.857 1.00 0.00 O ATOM 90 CB ASP A 6 24.084 17.627 -5.039 1.00 0.00 C ATOM 91 CG ASP A 6 24.643 18.976 -4.607 1.00 0.00 C ATOM 92 OD1 ASP A 6 24.648 19.924 -5.425 1.00 0.00 O ATOM 93 OD2 ASP A 6 25.073 19.081 -3.427 1.00 0.00 O ATOM 0 H ASP A 6 22.657 18.092 -3.165 1.00 0.00 H new ATOM 0 HA ASP A 6 22.228 18.334 -5.991 1.00 0.00 H new ATOM 0 HB2 ASP A 6 24.363 16.866 -4.310 1.00 0.00 H new ATOM 0 HB3 ASP A 6 24.529 17.335 -5.990 1.00 0.00 H new ATOM 98 N ASP A 7 22.398 15.651 -6.691 1.00 0.00 N ATOM 99 CA ASP A 7 22.003 14.346 -7.259 1.00 0.00 C ATOM 100 C ASP A 7 22.223 13.053 -6.407 1.00 0.00 C ATOM 101 O ASP A 7 22.920 12.112 -6.778 1.00 0.00 O ATOM 102 CB ASP A 7 22.696 14.188 -8.643 1.00 0.00 C ATOM 103 CG ASP A 7 22.621 15.487 -9.419 1.00 0.00 C ATOM 104 OD1 ASP A 7 23.511 16.341 -9.169 1.00 0.00 O ATOM 105 OD2 ASP A 7 21.670 15.651 -10.216 1.00 0.00 O ATOM 0 H ASP A 7 23.096 16.103 -7.282 1.00 0.00 H new ATOM 0 HA ASP A 7 20.916 14.403 -7.310 1.00 0.00 H new ATOM 0 HB2 ASP A 7 23.738 13.898 -8.505 1.00 0.00 H new ATOM 0 HB3 ASP A 7 22.216 13.390 -9.209 1.00 0.00 H new ATOM 110 N TYR A 8 21.622 13.008 -5.198 1.00 0.00 N ATOM 111 CA TYR A 8 21.679 11.949 -4.186 1.00 0.00 C ATOM 112 C TYR A 8 20.832 10.665 -4.403 1.00 0.00 C ATOM 113 O TYR A 8 21.298 9.533 -4.343 1.00 0.00 O ATOM 114 CB TYR A 8 21.488 12.642 -2.774 1.00 0.00 C ATOM 115 CG TYR A 8 20.051 12.715 -2.347 1.00 0.00 C ATOM 116 CD1 TYR A 8 19.155 13.694 -2.789 1.00 0.00 C ATOM 117 CD2 TYR A 8 19.588 11.697 -1.513 1.00 0.00 C ATOM 118 CE1 TYR A 8 17.813 13.628 -2.398 1.00 0.00 C ATOM 119 CE2 TYR A 8 18.258 11.639 -1.127 1.00 0.00 C ATOM 120 CZ TYR A 8 17.357 12.598 -1.564 1.00 0.00 C ATOM 121 OH TYR A 8 15.995 12.454 -1.253 1.00 0.00 O ATOM 0 H TYR A 8 21.036 13.782 -4.886 1.00 0.00 H new ATOM 0 HA TYR A 8 22.661 11.484 -4.271 1.00 0.00 H new ATOM 0 HB2 TYR A 8 22.056 12.091 -2.025 1.00 0.00 H new ATOM 0 HB3 TYR A 8 21.902 13.650 -2.811 1.00 0.00 H new ATOM 0 HD1 TYR A 8 19.497 14.495 -3.428 1.00 0.00 H new ATOM 0 HD2 TYR A 8 20.277 10.942 -1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 8 17.120 14.381 -2.743 1.00 0.00 H new ATOM 0 HE2 TYR A 8 17.921 10.841 -0.481 1.00 0.00 H new ATOM 0 HH TYR A 8 15.781 11.503 -1.153 1.00 0.00 H new ATOM 131 N GLU A 9 19.513 10.890 -4.592 1.00 0.00 N ATOM 132 CA GLU A 9 18.348 10.017 -4.779 1.00 0.00 C ATOM 133 C GLU A 9 18.224 8.717 -3.968 1.00 0.00 C ATOM 134 O GLU A 9 18.329 7.588 -4.442 1.00 0.00 O ATOM 135 CB GLU A 9 17.837 10.062 -6.212 1.00 0.00 C ATOM 136 CG GLU A 9 17.545 11.543 -6.582 1.00 0.00 C ATOM 137 CD GLU A 9 16.807 11.703 -7.898 1.00 0.00 C ATOM 138 OE1 GLU A 9 17.089 10.925 -8.840 1.00 0.00 O ATOM 139 OE2 GLU A 9 15.955 12.626 -7.946 1.00 0.00 O ATOM 0 H GLU A 9 19.199 11.860 -4.620 1.00 0.00 H new ATOM 0 HA GLU A 9 17.561 10.478 -4.182 1.00 0.00 H new ATOM 0 HB2 GLU A 9 18.577 9.640 -6.892 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.933 9.461 -6.311 1.00 0.00 H new ATOM 0 HG2 GLU A 9 16.956 11.999 -5.786 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.487 12.089 -6.634 1.00 0.00 H new ATOM 146 N ASP A 10 17.983 8.950 -2.655 1.00 0.00 N ATOM 147 CA ASP A 10 17.788 8.068 -1.510 1.00 0.00 C ATOM 148 C ASP A 10 18.940 7.123 -1.120 1.00 0.00 C ATOM 149 O ASP A 10 18.795 6.072 -0.505 1.00 0.00 O ATOM 150 CB ASP A 10 16.329 7.591 -1.403 1.00 0.00 C ATOM 151 CG ASP A 10 15.407 8.807 -1.433 1.00 0.00 C ATOM 152 OD1 ASP A 10 15.755 9.826 -0.772 1.00 0.00 O ATOM 153 OD2 ASP A 10 14.378 8.762 -2.145 1.00 0.00 O ATOM 0 H ASP A 10 17.913 9.919 -2.344 1.00 0.00 H new ATOM 0 HA ASP A 10 17.916 8.682 -0.619 1.00 0.00 H new ATOM 0 HB2 ASP A 10 16.091 6.918 -2.227 1.00 0.00 H new ATOM 0 HB3 ASP A 10 16.183 7.030 -0.480 1.00 0.00 H new ATOM 158 N MET A 11 20.164 7.561 -1.483 1.00 0.00 N ATOM 159 CA MET A 11 21.441 6.897 -1.240 1.00 0.00 C ATOM 160 C MET A 11 22.437 7.938 -0.724 1.00 0.00 C ATOM 161 O MET A 11 23.060 8.658 -1.496 1.00 0.00 O ATOM 162 CB MET A 11 21.926 6.227 -2.556 1.00 0.00 C ATOM 163 CG MET A 11 23.242 5.423 -2.456 1.00 0.00 C ATOM 164 SD MET A 11 23.661 4.495 -3.966 1.00 0.00 S ATOM 165 CE MET A 11 23.903 5.938 -5.044 1.00 0.00 C ATOM 0 H MET A 11 20.283 8.442 -1.983 1.00 0.00 H new ATOM 0 HA MET A 11 21.343 6.114 -0.488 1.00 0.00 H new ATOM 0 HB2 MET A 11 21.141 5.560 -2.913 1.00 0.00 H new ATOM 0 HB3 MET A 11 22.053 7.003 -3.311 1.00 0.00 H new ATOM 0 HG2 MET A 11 24.058 6.108 -2.225 1.00 0.00 H new ATOM 0 HG3 MET A 11 23.167 4.725 -1.622 1.00 0.00 H new ATOM 0 HE1 MET A 11 24.485 5.646 -5.918 1.00 0.00 H new ATOM 0 HE2 MET A 11 22.934 6.320 -5.364 1.00 0.00 H new ATOM 0 HE3 MET A 11 24.436 6.716 -4.497 1.00 0.00 H new ATOM 175 N MET A 12 22.603 8.069 0.611 1.00 0.00 N ATOM 176 CA MET A 12 23.495 9.039 1.235 1.00 0.00 C ATOM 177 C MET A 12 23.720 8.710 2.708 1.00 0.00 C ATOM 178 O MET A 12 23.163 7.745 3.228 1.00 0.00 O ATOM 179 CB MET A 12 22.968 10.505 1.081 1.00 0.00 C ATOM 180 CG MET A 12 21.448 10.728 1.243 1.00 0.00 C ATOM 181 SD MET A 12 20.674 10.429 2.853 1.00 0.00 S ATOM 182 CE MET A 12 19.048 10.413 2.045 1.00 0.00 C ATOM 0 H MET A 12 22.107 7.488 1.286 1.00 0.00 H new ATOM 0 HA MET A 12 24.449 8.973 0.712 1.00 0.00 H new ATOM 0 HB2 MET A 12 23.481 11.127 1.814 1.00 0.00 H new ATOM 0 HB3 MET A 12 23.260 10.867 0.095 1.00 0.00 H new ATOM 0 HG2 MET A 12 21.237 11.761 0.965 1.00 0.00 H new ATOM 0 HG3 MET A 12 20.944 10.093 0.515 1.00 0.00 H new ATOM 0 HE1 MET A 12 18.268 10.544 2.795 1.00 0.00 H new ATOM 0 HE2 MET A 12 18.994 11.225 1.320 1.00 0.00 H new ATOM 0 HE3 MET A 12 18.905 9.461 1.535 1.00 0.00 H new ATOM 192 N GLU A 13 24.545 9.534 3.388 1.00 0.00 N ATOM 193 CA GLU A 13 24.923 9.470 4.795 1.00 0.00 C ATOM 194 C GLU A 13 24.283 10.617 5.604 1.00 0.00 C ATOM 195 O GLU A 13 23.482 11.419 5.121 1.00 0.00 O ATOM 196 CB GLU A 13 26.480 9.471 4.904 1.00 0.00 C ATOM 197 CG GLU A 13 27.066 8.135 5.438 1.00 0.00 C ATOM 198 CD GLU A 13 26.838 7.867 6.926 1.00 0.00 C ATOM 199 OE1 GLU A 13 26.279 8.741 7.637 1.00 0.00 O ATOM 200 OE2 GLU A 13 27.243 6.763 7.363 1.00 0.00 O ATOM 0 H GLU A 13 24.994 10.321 2.919 1.00 0.00 H new ATOM 0 HA GLU A 13 24.543 8.545 5.230 1.00 0.00 H new ATOM 0 HB2 GLU A 13 26.905 9.678 3.922 1.00 0.00 H new ATOM 0 HB3 GLU A 13 26.789 10.283 5.562 1.00 0.00 H new ATOM 0 HG2 GLU A 13 26.632 7.314 4.868 1.00 0.00 H new ATOM 0 HG3 GLU A 13 28.139 8.125 5.245 1.00 0.00 H new ATOM 207 N GLU A 14 24.634 10.723 6.902 1.00 0.00 N ATOM 208 CA GLU A 14 24.158 11.716 7.863 1.00 0.00 C ATOM 209 C GLU A 14 24.777 13.123 7.811 1.00 0.00 C ATOM 210 O GLU A 14 25.954 13.364 7.541 1.00 0.00 O ATOM 211 CB GLU A 14 24.092 11.112 9.281 1.00 0.00 C ATOM 212 CG GLU A 14 22.635 11.058 9.822 1.00 0.00 C ATOM 213 CD GLU A 14 22.066 12.431 10.137 1.00 0.00 C ATOM 214 OE1 GLU A 14 21.673 13.152 9.180 1.00 0.00 O ATOM 215 OE2 GLU A 14 22.075 12.823 11.324 1.00 0.00 O ATOM 0 H GLU A 14 25.298 10.074 7.324 1.00 0.00 H new ATOM 0 HA GLU A 14 23.147 11.946 7.527 1.00 0.00 H new ATOM 0 HB2 GLU A 14 24.511 10.106 9.267 1.00 0.00 H new ATOM 0 HB3 GLU A 14 24.708 11.705 9.957 1.00 0.00 H new ATOM 0 HG2 GLU A 14 21.998 10.567 9.086 1.00 0.00 H new ATOM 0 HG3 GLU A 14 22.611 10.445 10.723 1.00 0.00 H new ATOM 222 N ASN A 15 23.934 14.125 8.084 1.00 0.00 N ATOM 223 CA ASN A 15 24.219 15.552 8.127 1.00 0.00 C ATOM 224 C ASN A 15 23.722 16.153 9.482 1.00 0.00 C ATOM 225 O ASN A 15 24.243 17.177 9.931 1.00 0.00 O ATOM 226 CB ASN A 15 23.552 16.334 6.954 1.00 0.00 C ATOM 227 CG ASN A 15 24.194 16.132 5.583 1.00 0.00 C ATOM 228 OD1 ASN A 15 23.763 16.736 4.598 1.00 0.00 O ATOM 229 ND2 ASN A 15 25.238 15.293 5.464 1.00 0.00 N ATOM 0 H ASN A 15 22.955 13.936 8.297 1.00 0.00 H new ATOM 0 HA ASN A 15 25.299 15.660 8.029 1.00 0.00 H new ATOM 0 HB2 ASN A 15 22.504 16.039 6.893 1.00 0.00 H new ATOM 0 HB3 ASN A 15 23.571 17.398 7.192 1.00 0.00 H new ATOM 0 HD21 ASN A 15 25.679 15.153 4.555 1.00 0.00 H new ATOM 0 HD22 ASN A 15 25.589 14.797 6.283 1.00 0.00 H new HETATM 236 N NH2 A 16 22.708 15.538 10.129 1.00 0.00 N TER 239 NH2 A 16