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 -168:sc= 0 (180deg=-0.107) USER MOD Single : A 1 MET N :NH3+ -161:sc= 1.02 (180deg=0.817) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 156:sc= -0.0458 (180deg=-0.41) USER MOD Single : A 12 MET CE :methyl -106:sc= -0.0557 (180deg=-1.19) USER MOD Single : A 15 ASN : amide:sc= 0.514 K(o=0.51,f=-0.0067) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 7.801 -10.835 -4.846 1.00 0.00 N ATOM 2 CA MET A 1 8.473 -12.180 -5.023 1.00 0.00 C ATOM 3 C MET A 1 8.626 -12.554 -6.486 1.00 0.00 C ATOM 4 O MET A 1 9.658 -13.059 -6.917 1.00 0.00 O ATOM 5 CB MET A 1 7.604 -13.267 -4.283 1.00 0.00 C ATOM 6 CG MET A 1 8.014 -13.542 -2.820 1.00 0.00 C ATOM 7 SD MET A 1 8.359 -15.296 -2.454 1.00 0.00 S ATOM 8 CE MET A 1 6.666 -15.910 -2.722 1.00 0.00 C ATOM 0 H1 MET A 1 7.998 -10.471 -3.892 1.00 0.00 H new ATOM 0 H2 MET A 1 8.168 -10.168 -5.554 1.00 0.00 H new ATOM 0 H3 MET A 1 6.774 -10.941 -4.970 1.00 0.00 H new ATOM 0 HA MET A 1 9.476 -12.127 -4.600 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.561 -12.950 -4.299 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.662 -14.200 -4.843 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.901 -12.953 -2.587 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.218 -13.195 -2.161 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.586 -16.931 -2.349 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.959 -15.273 -2.190 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.438 -15.894 -3.788 1.00 0.00 H new ATOM 20 N GLU A 2 7.540 -12.289 -7.233 1.00 0.00 N ATOM 21 CA GLU A 2 7.220 -12.470 -8.625 1.00 0.00 C ATOM 22 C GLU A 2 7.282 -11.154 -9.392 1.00 0.00 C ATOM 23 O GLU A 2 7.689 -10.119 -8.863 1.00 0.00 O ATOM 24 CB GLU A 2 5.745 -13.025 -8.636 1.00 0.00 C ATOM 25 CG GLU A 2 4.638 -12.183 -7.897 1.00 0.00 C ATOM 26 CD GLU A 2 4.777 -12.135 -6.370 1.00 0.00 C ATOM 27 OE1 GLU A 2 4.285 -13.041 -5.657 1.00 0.00 O ATOM 28 OE2 GLU A 2 5.493 -11.203 -5.891 1.00 0.00 O ATOM 0 H GLU A 2 6.736 -11.868 -6.767 1.00 0.00 H new ATOM 0 HA GLU A 2 7.930 -13.142 -9.107 1.00 0.00 H new ATOM 0 HB2 GLU A 2 5.439 -13.142 -9.676 1.00 0.00 H new ATOM 0 HB3 GLU A 2 5.759 -14.021 -8.194 1.00 0.00 H new ATOM 0 HG2 GLU A 2 4.660 -11.163 -8.282 1.00 0.00 H new ATOM 0 HG3 GLU A 2 3.661 -12.597 -8.146 1.00 0.00 H new ATOM 35 N GLU A 3 6.861 -11.182 -10.686 1.00 0.00 N ATOM 36 CA GLU A 3 6.807 -10.085 -11.639 1.00 0.00 C ATOM 37 C GLU A 3 5.412 -9.483 -11.621 1.00 0.00 C ATOM 38 O GLU A 3 5.132 -8.468 -10.982 1.00 0.00 O ATOM 39 CB GLU A 3 7.268 -10.555 -13.069 1.00 0.00 C ATOM 40 CG GLU A 3 7.576 -12.066 -13.293 1.00 0.00 C ATOM 41 CD GLU A 3 6.341 -12.943 -13.185 1.00 0.00 C ATOM 42 OE1 GLU A 3 6.032 -13.307 -12.020 1.00 0.00 O ATOM 43 OE2 GLU A 3 5.689 -13.223 -14.220 1.00 0.00 O ATOM 0 H GLU A 3 6.528 -12.051 -11.104 1.00 0.00 H new ATOM 0 HA GLU A 3 7.508 -9.302 -11.351 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.493 -10.266 -13.779 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.164 -9.992 -13.330 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.024 -12.198 -14.278 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.313 -12.394 -12.560 1.00 0.00 H new ATOM 50 N LEU A 4 4.502 -10.140 -12.350 1.00 0.00 N ATOM 51 CA LEU A 4 3.117 -9.824 -12.528 1.00 0.00 C ATOM 52 C LEU A 4 2.226 -10.673 -11.597 1.00 0.00 C ATOM 53 O LEU A 4 2.527 -11.819 -11.279 1.00 0.00 O ATOM 54 CB LEU A 4 2.794 -10.086 -14.020 1.00 0.00 C ATOM 55 CG LEU A 4 2.038 -8.896 -14.568 1.00 0.00 C ATOM 56 CD1 LEU A 4 1.961 -8.821 -16.071 1.00 0.00 C ATOM 57 CD2 LEU A 4 0.647 -8.862 -13.975 1.00 0.00 C ATOM 0 H LEU A 4 4.760 -10.979 -12.869 1.00 0.00 H new ATOM 0 HA LEU A 4 2.916 -8.785 -12.267 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.714 -10.242 -14.584 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.198 -10.993 -14.124 1.00 0.00 H new ATOM 0 HG LEU A 4 2.615 -8.021 -14.270 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.399 -7.933 -16.363 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.968 -8.766 -16.485 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.460 -9.710 -16.454 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.104 -8.004 -14.371 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.118 -9.779 -14.236 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.716 -8.779 -12.890 1.00 0.00 H new ATOM 69 N GLN A 5 1.083 -10.095 -11.139 1.00 0.00 N ATOM 70 CA GLN A 5 0.081 -10.654 -10.269 1.00 0.00 C ATOM 71 C GLN A 5 -1.158 -11.100 -11.073 1.00 0.00 C ATOM 72 O GLN A 5 -1.162 -12.182 -11.657 1.00 0.00 O ATOM 73 CB GLN A 5 -0.261 -9.596 -9.172 1.00 0.00 C ATOM 74 CG GLN A 5 -0.293 -8.093 -9.597 1.00 0.00 C ATOM 75 CD GLN A 5 0.963 -7.332 -9.168 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.244 -7.128 -7.993 1.00 0.00 O ATOM 77 NE2 GLN A 5 1.767 -6.833 -10.131 1.00 0.00 N ATOM 0 H GLN A 5 0.844 -9.141 -11.409 1.00 0.00 H new ATOM 0 HA GLN A 5 0.458 -11.552 -9.780 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.237 -9.848 -8.756 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.466 -9.701 -8.366 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.400 -8.028 -10.680 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.170 -7.615 -9.160 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.546 -6.994 -11.114 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.595 -6.295 -9.876 1.00 0.00 H new ATOM 86 N ASP A 6 -2.241 -10.271 -11.106 1.00 0.00 N ATOM 87 CA ASP A 6 -3.508 -10.513 -11.797 1.00 0.00 C ATOM 88 C ASP A 6 -3.733 -9.647 -13.056 1.00 0.00 C ATOM 89 O ASP A 6 -3.098 -9.859 -14.089 1.00 0.00 O ATOM 90 CB ASP A 6 -4.680 -10.360 -10.769 1.00 0.00 C ATOM 91 CG ASP A 6 -4.520 -11.330 -9.602 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.840 -10.950 -8.610 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.080 -12.458 -9.681 1.00 0.00 O ATOM 0 H ASP A 6 -2.236 -9.374 -10.621 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.473 -11.531 -12.184 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.707 -9.337 -10.394 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.632 -10.542 -11.269 1.00 0.00 H new ATOM 98 N ASP A 7 -4.661 -8.644 -13.024 1.00 0.00 N ATOM 99 CA ASP A 7 -5.080 -7.691 -14.071 1.00 0.00 C ATOM 100 C ASP A 7 -4.058 -6.672 -14.627 1.00 0.00 C ATOM 101 O ASP A 7 -4.228 -5.455 -14.537 1.00 0.00 O ATOM 102 CB ASP A 7 -6.354 -6.903 -13.596 1.00 0.00 C ATOM 103 CG ASP A 7 -7.225 -7.739 -12.680 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.779 -7.949 -11.519 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.316 -8.175 -13.122 1.00 0.00 O ATOM 0 H ASP A 7 -5.184 -8.475 -12.165 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.253 -8.358 -14.915 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.047 -5.995 -13.077 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.934 -6.592 -14.465 1.00 0.00 H new ATOM 110 N TYR A 8 -2.955 -7.178 -15.220 1.00 0.00 N ATOM 111 CA TYR A 8 -1.866 -6.423 -15.804 1.00 0.00 C ATOM 112 C TYR A 8 -1.193 -7.362 -16.794 1.00 0.00 C ATOM 113 O TYR A 8 -1.321 -8.580 -16.693 1.00 0.00 O ATOM 114 CB TYR A 8 -1.051 -5.747 -14.632 1.00 0.00 C ATOM 115 CG TYR A 8 0.355 -5.316 -14.918 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.684 -4.586 -16.028 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.364 -5.683 -14.071 1.00 0.00 C ATOM 118 CE1 TYR A 8 1.976 -4.240 -16.283 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.663 -5.342 -14.315 1.00 0.00 C ATOM 120 CZ TYR A 8 2.986 -4.608 -15.433 1.00 0.00 C ATOM 121 OH TYR A 8 4.318 -4.239 -15.712 1.00 0.00 O ATOM 0 H TYR A 8 -2.809 -8.184 -15.300 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.119 -5.553 -16.410 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.608 -4.872 -14.298 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.024 -6.446 -13.796 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.093 -4.280 -16.712 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.127 -6.257 -13.187 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.208 -3.667 -17.168 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.439 -5.649 -13.629 1.00 0.00 H new ATOM 0 HH TYR A 8 4.907 -4.580 -15.007 1.00 0.00 H new ATOM 131 N GLU A 9 -0.458 -6.775 -17.768 1.00 0.00 N ATOM 132 CA GLU A 9 0.294 -7.398 -18.836 1.00 0.00 C ATOM 133 C GLU A 9 1.374 -6.371 -19.094 1.00 0.00 C ATOM 134 O GLU A 9 1.082 -5.178 -19.102 1.00 0.00 O ATOM 135 CB GLU A 9 -0.561 -7.694 -20.096 1.00 0.00 C ATOM 136 CG GLU A 9 0.121 -8.618 -21.135 1.00 0.00 C ATOM 137 CD GLU A 9 -0.510 -8.442 -22.507 1.00 0.00 C ATOM 138 OE1 GLU A 9 -0.198 -7.401 -23.147 1.00 0.00 O ATOM 139 OE2 GLU A 9 -1.304 -9.329 -22.924 1.00 0.00 O ATOM 0 H GLU A 9 -0.382 -5.759 -17.813 1.00 0.00 H new ATOM 0 HA GLU A 9 0.677 -8.384 -18.573 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.499 -8.152 -19.783 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.812 -6.750 -20.579 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.186 -8.391 -21.187 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.032 -9.657 -20.819 1.00 0.00 H new ATOM 146 N ASP A 10 2.646 -6.794 -19.294 1.00 0.00 N ATOM 147 CA ASP A 10 3.862 -6.020 -19.545 1.00 0.00 C ATOM 148 C ASP A 10 3.963 -5.047 -20.738 1.00 0.00 C ATOM 149 O ASP A 10 4.950 -4.324 -20.877 1.00 0.00 O ATOM 150 CB ASP A 10 5.083 -7.000 -19.522 1.00 0.00 C ATOM 151 CG ASP A 10 4.733 -8.324 -20.191 1.00 0.00 C ATOM 152 OD1 ASP A 10 3.976 -9.105 -19.542 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.165 -8.533 -21.352 1.00 0.00 O ATOM 0 H ASP A 10 2.855 -7.792 -19.280 1.00 0.00 H new ATOM 0 HA ASP A 10 3.842 -5.294 -18.732 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.930 -6.543 -20.033 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.391 -7.179 -18.492 1.00 0.00 H new ATOM 158 N MET A 11 2.936 -4.984 -21.633 1.00 0.00 N ATOM 159 CA MET A 11 2.841 -4.123 -22.821 1.00 0.00 C ATOM 160 C MET A 11 2.556 -2.640 -22.497 1.00 0.00 C ATOM 161 O MET A 11 2.674 -1.734 -23.325 1.00 0.00 O ATOM 162 CB MET A 11 1.758 -4.706 -23.773 1.00 0.00 C ATOM 163 CG MET A 11 1.895 -4.301 -25.259 1.00 0.00 C ATOM 164 SD MET A 11 0.306 -4.098 -26.126 1.00 0.00 S ATOM 165 CE MET A 11 -0.166 -2.549 -25.302 1.00 0.00 C ATOM 0 H MET A 11 2.110 -5.573 -21.527 1.00 0.00 H new ATOM 0 HA MET A 11 3.817 -4.123 -23.306 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.787 -5.794 -23.706 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.777 -4.391 -23.417 1.00 0.00 H new ATOM 0 HG2 MET A 11 2.451 -3.366 -25.319 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.485 -5.057 -25.777 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.866 -2.000 -25.932 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.638 -2.775 -24.346 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.723 -1.941 -25.133 1.00 0.00 H new ATOM 175 N MET A 12 2.176 -2.390 -21.222 1.00 0.00 N ATOM 176 CA MET A 12 1.854 -1.111 -20.624 1.00 0.00 C ATOM 177 C MET A 12 2.844 -0.862 -19.494 1.00 0.00 C ATOM 178 O MET A 12 2.491 -0.703 -18.325 1.00 0.00 O ATOM 179 CB MET A 12 0.375 -1.055 -20.139 1.00 0.00 C ATOM 180 CG MET A 12 -0.111 -2.276 -19.323 1.00 0.00 C ATOM 181 SD MET A 12 -1.662 -1.994 -18.416 1.00 0.00 S ATOM 182 CE MET A 12 -0.913 -1.439 -16.855 1.00 0.00 C ATOM 0 H MET A 12 2.085 -3.150 -20.547 1.00 0.00 H new ATOM 0 HA MET A 12 1.943 -0.318 -21.367 1.00 0.00 H new ATOM 0 HB2 MET A 12 0.245 -0.160 -19.531 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.270 -0.944 -21.011 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.246 -3.120 -19.999 1.00 0.00 H new ATOM 0 HG3 MET A 12 0.667 -2.558 -18.613 1.00 0.00 H new ATOM 0 HE1 MET A 12 -1.002 -2.228 -16.108 1.00 0.00 H new ATOM 0 HE2 MET A 12 0.140 -1.211 -17.018 1.00 0.00 H new ATOM 0 HE3 MET A 12 -1.428 -0.545 -16.502 1.00 0.00 H new ATOM 192 N GLU A 13 4.156 -0.825 -19.844 1.00 0.00 N ATOM 193 CA GLU A 13 5.292 -0.604 -18.949 1.00 0.00 C ATOM 194 C GLU A 13 5.526 0.889 -18.696 1.00 0.00 C ATOM 195 O GLU A 13 5.138 1.747 -19.490 1.00 0.00 O ATOM 196 CB GLU A 13 6.570 -1.325 -19.482 1.00 0.00 C ATOM 197 CG GLU A 13 7.255 -2.212 -18.406 1.00 0.00 C ATOM 198 CD GLU A 13 8.482 -2.959 -18.938 1.00 0.00 C ATOM 199 OE1 GLU A 13 9.165 -2.442 -19.865 1.00 0.00 O ATOM 200 OE2 GLU A 13 8.755 -4.064 -18.396 1.00 0.00 O ATOM 0 H GLU A 13 4.451 -0.957 -20.811 1.00 0.00 H new ATOM 0 HA GLU A 13 5.053 -1.047 -17.982 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.302 -1.943 -20.339 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.281 -0.579 -19.837 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.554 -1.587 -17.564 1.00 0.00 H new ATOM 0 HG3 GLU A 13 6.533 -2.935 -18.026 1.00 0.00 H new ATOM 207 N GLU A 14 6.172 1.253 -17.554 1.00 0.00 N ATOM 208 CA GLU A 14 6.474 2.600 -17.141 1.00 0.00 C ATOM 209 C GLU A 14 7.588 3.336 -17.905 1.00 0.00 C ATOM 210 O GLU A 14 8.780 3.056 -17.801 1.00 0.00 O ATOM 211 CB GLU A 14 6.686 2.578 -15.604 1.00 0.00 C ATOM 212 CG GLU A 14 7.866 1.739 -15.028 1.00 0.00 C ATOM 213 CD GLU A 14 8.545 2.492 -13.878 1.00 0.00 C ATOM 214 OE1 GLU A 14 9.051 3.613 -14.157 1.00 0.00 O ATOM 215 OE2 GLU A 14 8.547 1.993 -12.719 1.00 0.00 O ATOM 0 H GLU A 14 6.501 0.560 -16.882 1.00 0.00 H new ATOM 0 HA GLU A 14 5.619 3.218 -17.413 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.819 3.608 -15.273 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.766 2.213 -15.148 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.497 0.776 -14.673 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.592 1.532 -15.815 1.00 0.00 H new ATOM 222 N ASN A 15 7.187 4.337 -18.726 1.00 0.00 N ATOM 223 CA ASN A 15 8.071 5.157 -19.542 1.00 0.00 C ATOM 224 C ASN A 15 8.748 6.322 -18.729 1.00 0.00 C ATOM 225 O ASN A 15 8.649 7.499 -19.065 1.00 0.00 O ATOM 226 CB ASN A 15 7.239 5.733 -20.728 1.00 0.00 C ATOM 227 CG ASN A 15 8.109 6.130 -21.912 1.00 0.00 C ATOM 228 OD1 ASN A 15 8.233 5.440 -22.911 1.00 0.00 O ATOM 229 ND2 ASN A 15 8.741 7.314 -21.833 1.00 0.00 N ATOM 0 H ASN A 15 6.205 4.592 -18.831 1.00 0.00 H new ATOM 0 HA ASN A 15 8.886 4.530 -19.905 1.00 0.00 H new ATOM 0 HB2 ASN A 15 6.509 4.990 -21.050 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.678 6.603 -20.386 1.00 0.00 H new ATOM 0 HD21 ASN A 15 9.323 7.634 -22.607 1.00 0.00 H new ATOM 0 HD22 ASN A 15 8.639 7.892 -20.999 1.00 0.00 H new HETATM 236 N NH2 A 16 9.498 6.016 -17.648 1.00 0.00 N TER 239 NH2 A 16