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+ 162:sc= 3.3 (180deg=2.41) USER MOD Single : A 5 GLN : amide:sc= 2.06 K(o=2.1,f=0) USER MOD Single : A 8 TYR OH : rot 149:sc= 1.25 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 179:sc= -0.0526 (180deg=-0.0768) USER MOD Single : A 15 ASN : amide:sc= 1.19 K(o=1.2,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 26.514 19.194 -3.901 1.00 0.00 N ATOM 2 CA MET A 1 27.362 19.096 -2.662 1.00 0.00 C ATOM 3 C MET A 1 27.722 20.454 -2.034 1.00 0.00 C ATOM 4 O MET A 1 28.455 20.578 -1.055 1.00 0.00 O ATOM 5 CB MET A 1 28.624 18.246 -3.012 1.00 0.00 C ATOM 6 CG MET A 1 29.350 17.631 -1.796 1.00 0.00 C ATOM 7 SD MET A 1 30.732 16.545 -2.258 1.00 0.00 S ATOM 8 CE MET A 1 31.097 16.090 -0.540 1.00 0.00 C ATOM 0 H1 MET A 1 26.566 18.299 -4.429 1.00 0.00 H new ATOM 0 H2 MET A 1 25.527 19.381 -3.632 1.00 0.00 H new ATOM 0 H3 MET A 1 26.862 19.970 -4.500 1.00 0.00 H new ATOM 0 HA MET A 1 26.779 18.605 -1.883 1.00 0.00 H new ATOM 0 HB2 MET A 1 28.327 17.441 -3.685 1.00 0.00 H new ATOM 0 HB3 MET A 1 29.328 18.875 -3.558 1.00 0.00 H new ATOM 0 HG2 MET A 1 29.724 18.434 -1.161 1.00 0.00 H new ATOM 0 HG3 MET A 1 28.633 17.063 -1.203 1.00 0.00 H new ATOM 0 HE1 MET A 1 31.940 15.400 -0.518 1.00 0.00 H new ATOM 0 HE2 MET A 1 31.346 16.986 0.029 1.00 0.00 H new ATOM 0 HE3 MET A 1 30.224 15.611 -0.097 1.00 0.00 H new ATOM 20 N GLU A 2 27.210 21.548 -2.637 1.00 0.00 N ATOM 21 CA GLU A 2 27.375 22.955 -2.341 1.00 0.00 C ATOM 22 C GLU A 2 26.292 23.486 -1.386 1.00 0.00 C ATOM 23 O GLU A 2 26.406 24.538 -0.758 1.00 0.00 O ATOM 24 CB GLU A 2 27.337 23.657 -3.734 1.00 0.00 C ATOM 25 CG GLU A 2 28.477 23.255 -4.740 1.00 0.00 C ATOM 26 CD GLU A 2 28.619 21.772 -5.114 1.00 0.00 C ATOM 27 OE1 GLU A 2 27.597 21.113 -5.439 1.00 0.00 O ATOM 28 OE2 GLU A 2 29.748 21.245 -4.983 1.00 0.00 O ATOM 0 H GLU A 2 26.596 21.430 -3.443 1.00 0.00 H new ATOM 0 HA GLU A 2 28.308 23.151 -1.813 1.00 0.00 H new ATOM 0 HB2 GLU A 2 26.376 23.442 -4.201 1.00 0.00 H new ATOM 0 HB3 GLU A 2 27.382 24.735 -3.577 1.00 0.00 H new ATOM 0 HG2 GLU A 2 28.324 23.818 -5.661 1.00 0.00 H new ATOM 0 HG3 GLU A 2 29.426 23.585 -4.318 1.00 0.00 H new ATOM 35 N GLU A 3 25.199 22.711 -1.302 1.00 0.00 N ATOM 36 CA GLU A 3 23.969 22.849 -0.536 1.00 0.00 C ATOM 37 C GLU A 3 23.789 21.687 0.446 1.00 0.00 C ATOM 38 O GLU A 3 23.383 21.843 1.596 1.00 0.00 O ATOM 39 CB GLU A 3 22.763 22.996 -1.521 1.00 0.00 C ATOM 40 CG GLU A 3 22.448 21.806 -2.489 1.00 0.00 C ATOM 41 CD GLU A 3 23.632 21.354 -3.334 1.00 0.00 C ATOM 42 OE1 GLU A 3 24.430 20.515 -2.830 1.00 0.00 O ATOM 43 OE2 GLU A 3 23.836 21.902 -4.432 1.00 0.00 O ATOM 0 H GLU A 3 25.164 21.853 -1.853 1.00 0.00 H new ATOM 0 HA GLU A 3 24.021 23.750 0.075 1.00 0.00 H new ATOM 0 HB2 GLU A 3 21.869 23.187 -0.927 1.00 0.00 H new ATOM 0 HB3 GLU A 3 22.937 23.883 -2.130 1.00 0.00 H new ATOM 0 HG2 GLU A 3 22.092 20.960 -1.901 1.00 0.00 H new ATOM 0 HG3 GLU A 3 21.634 22.098 -3.152 1.00 0.00 H new ATOM 50 N LEU A 4 24.091 20.468 -0.031 1.00 0.00 N ATOM 51 CA LEU A 4 24.025 19.181 0.643 1.00 0.00 C ATOM 52 C LEU A 4 25.383 18.691 1.166 1.00 0.00 C ATOM 53 O LEU A 4 26.436 19.288 0.980 1.00 0.00 O ATOM 54 CB LEU A 4 23.476 18.135 -0.369 1.00 0.00 C ATOM 55 CG LEU A 4 21.952 18.162 -0.550 1.00 0.00 C ATOM 56 CD1 LEU A 4 21.599 17.379 -1.814 1.00 0.00 C ATOM 57 CD2 LEU A 4 21.227 17.549 0.655 1.00 0.00 C ATOM 0 H LEU A 4 24.418 20.360 -0.991 1.00 0.00 H new ATOM 0 HA LEU A 4 23.377 19.301 1.511 1.00 0.00 H new ATOM 0 HB2 LEU A 4 23.947 18.303 -1.337 1.00 0.00 H new ATOM 0 HB3 LEU A 4 23.772 17.139 -0.039 1.00 0.00 H new ATOM 0 HG LEU A 4 21.629 19.200 -0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 4 20.519 17.388 -1.958 1.00 0.00 H new ATOM 0 HD12 LEU A 4 22.084 17.840 -2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 4 21.943 16.350 -1.712 1.00 0.00 H new ATOM 0 HD21 LEU A 4 20.150 17.586 0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 4 21.539 16.512 0.779 1.00 0.00 H new ATOM 0 HD23 LEU A 4 21.476 18.112 1.554 1.00 0.00 H new ATOM 69 N GLN A 5 25.368 17.516 1.831 1.00 0.00 N ATOM 70 CA GLN A 5 26.542 16.828 2.386 1.00 0.00 C ATOM 71 C GLN A 5 26.827 15.593 1.526 1.00 0.00 C ATOM 72 O GLN A 5 27.929 15.353 1.046 1.00 0.00 O ATOM 73 CB GLN A 5 26.354 16.466 3.894 1.00 0.00 C ATOM 74 CG GLN A 5 25.048 15.712 4.267 1.00 0.00 C ATOM 75 CD GLN A 5 25.056 15.273 5.734 1.00 0.00 C ATOM 76 OE1 GLN A 5 24.850 16.111 6.610 1.00 0.00 O ATOM 77 NE2 GLN A 5 25.277 13.968 5.969 1.00 0.00 N ATOM 0 H GLN A 5 24.502 17.005 2.000 1.00 0.00 H new ATOM 0 HA GLN A 5 27.402 17.497 2.355 1.00 0.00 H new ATOM 0 HB2 GLN A 5 27.202 15.856 4.207 1.00 0.00 H new ATOM 0 HB3 GLN A 5 26.393 17.388 4.474 1.00 0.00 H new ATOM 0 HG2 GLN A 5 24.189 16.357 4.083 1.00 0.00 H new ATOM 0 HG3 GLN A 5 24.934 14.839 3.625 1.00 0.00 H new ATOM 0 HE21 GLN A 5 25.441 13.330 5.190 1.00 0.00 H new ATOM 0 HE22 GLN A 5 25.281 13.616 6.926 1.00 0.00 H new ATOM 86 N ASP A 6 25.755 14.810 1.323 1.00 0.00 N ATOM 87 CA ASP A 6 25.612 13.597 0.565 1.00 0.00 C ATOM 88 C ASP A 6 24.615 13.955 -0.538 1.00 0.00 C ATOM 89 O ASP A 6 23.461 14.287 -0.244 1.00 0.00 O ATOM 90 CB ASP A 6 24.972 12.499 1.472 1.00 0.00 C ATOM 91 CG ASP A 6 25.932 12.003 2.526 1.00 0.00 C ATOM 92 OD1 ASP A 6 26.796 11.174 2.158 1.00 0.00 O ATOM 93 OD2 ASP A 6 25.787 12.380 3.716 1.00 0.00 O ATOM 0 H ASP A 6 24.864 15.063 1.750 1.00 0.00 H new ATOM 0 HA ASP A 6 26.563 13.227 0.183 1.00 0.00 H new ATOM 0 HB2 ASP A 6 24.081 12.902 1.954 1.00 0.00 H new ATOM 0 HB3 ASP A 6 24.649 11.662 0.854 1.00 0.00 H new ATOM 98 N ASP A 7 24.983 13.909 -1.844 1.00 0.00 N ATOM 99 CA ASP A 7 24.105 14.230 -2.986 1.00 0.00 C ATOM 100 C ASP A 7 23.156 13.052 -3.327 1.00 0.00 C ATOM 101 O ASP A 7 23.222 12.372 -4.344 1.00 0.00 O ATOM 102 CB ASP A 7 24.935 14.755 -4.191 1.00 0.00 C ATOM 103 CG ASP A 7 25.513 16.126 -3.905 1.00 0.00 C ATOM 104 OD1 ASP A 7 25.304 16.683 -2.801 1.00 0.00 O ATOM 105 OD2 ASP A 7 26.189 16.686 -4.804 1.00 0.00 O ATOM 0 H ASP A 7 25.923 13.640 -2.133 1.00 0.00 H new ATOM 0 HA ASP A 7 23.443 15.049 -2.703 1.00 0.00 H new ATOM 0 HB2 ASP A 7 25.742 14.056 -4.411 1.00 0.00 H new ATOM 0 HB3 ASP A 7 24.303 14.802 -5.078 1.00 0.00 H new ATOM 110 N TYR A 8 22.259 12.808 -2.346 1.00 0.00 N ATOM 111 CA TYR A 8 21.213 11.812 -2.164 1.00 0.00 C ATOM 112 C TYR A 8 20.092 11.653 -3.229 1.00 0.00 C ATOM 113 O TYR A 8 19.749 10.566 -3.674 1.00 0.00 O ATOM 114 CB TYR A 8 20.693 12.003 -0.671 1.00 0.00 C ATOM 115 CG TYR A 8 19.567 12.990 -0.622 1.00 0.00 C ATOM 116 CD1 TYR A 8 19.772 14.362 -0.815 1.00 0.00 C ATOM 117 CD2 TYR A 8 18.265 12.509 -0.469 1.00 0.00 C ATOM 118 CE1 TYR A 8 18.679 15.233 -0.866 1.00 0.00 C ATOM 119 CE2 TYR A 8 17.184 13.380 -0.519 1.00 0.00 C ATOM 120 CZ TYR A 8 17.378 14.743 -0.719 1.00 0.00 C ATOM 121 OH TYR A 8 16.258 15.565 -0.921 1.00 0.00 O ATOM 0 H TYR A 8 22.269 13.422 -1.531 1.00 0.00 H new ATOM 0 HA TYR A 8 21.670 10.838 -2.341 1.00 0.00 H new ATOM 0 HB2 TYR A 8 20.360 11.045 -0.272 1.00 0.00 H new ATOM 0 HB3 TYR A 8 21.511 12.346 -0.037 1.00 0.00 H new ATOM 0 HD1 TYR A 8 20.775 14.748 -0.925 1.00 0.00 H new ATOM 0 HD2 TYR A 8 18.098 11.454 -0.311 1.00 0.00 H new ATOM 0 HE1 TYR A 8 18.841 16.290 -1.020 1.00 0.00 H new ATOM 0 HE2 TYR A 8 16.182 12.995 -0.401 1.00 0.00 H new ATOM 0 HH TYR A 8 15.514 15.026 -1.262 1.00 0.00 H new ATOM 131 N GLU A 9 19.470 12.799 -3.573 1.00 0.00 N ATOM 132 CA GLU A 9 18.349 13.106 -4.469 1.00 0.00 C ATOM 133 C GLU A 9 17.145 12.150 -4.506 1.00 0.00 C ATOM 134 O GLU A 9 16.797 11.485 -5.479 1.00 0.00 O ATOM 135 CB GLU A 9 18.806 13.838 -5.722 1.00 0.00 C ATOM 136 CG GLU A 9 19.686 15.041 -5.281 1.00 0.00 C ATOM 137 CD GLU A 9 19.821 16.114 -6.349 1.00 0.00 C ATOM 138 OE1 GLU A 9 20.331 15.806 -7.451 1.00 0.00 O ATOM 139 OE2 GLU A 9 19.414 17.260 -6.033 1.00 0.00 O ATOM 0 H GLU A 9 19.804 13.667 -3.155 1.00 0.00 H new ATOM 0 HA GLU A 9 17.745 13.857 -3.960 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.372 13.168 -6.369 1.00 0.00 H new ATOM 0 HB3 GLU A 9 17.947 14.185 -6.296 1.00 0.00 H new ATOM 0 HG2 GLU A 9 19.257 15.485 -4.383 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.678 14.677 -5.014 1.00 0.00 H new ATOM 146 N ASP A 10 16.517 12.125 -3.311 1.00 0.00 N ATOM 147 CA ASP A 10 15.357 11.406 -2.807 1.00 0.00 C ATOM 148 C ASP A 10 15.583 9.946 -2.384 1.00 0.00 C ATOM 149 O ASP A 10 14.694 9.199 -1.986 1.00 0.00 O ATOM 150 CB ASP A 10 14.028 11.915 -3.393 1.00 0.00 C ATOM 151 CG ASP A 10 13.829 13.395 -3.052 1.00 0.00 C ATOM 152 OD1 ASP A 10 14.589 13.944 -2.199 1.00 0.00 O ATOM 153 OD2 ASP A 10 12.895 13.991 -3.632 1.00 0.00 O ATOM 0 H ASP A 10 16.888 12.713 -2.565 1.00 0.00 H new ATOM 0 HA ASP A 10 15.172 11.693 -1.772 1.00 0.00 H new ATOM 0 HB2 ASP A 10 14.024 11.780 -4.475 1.00 0.00 H new ATOM 0 HB3 ASP A 10 13.199 11.329 -2.996 1.00 0.00 H new ATOM 158 N MET A 11 16.874 9.545 -2.399 1.00 0.00 N ATOM 159 CA MET A 11 17.427 8.254 -1.993 1.00 0.00 C ATOM 160 C MET A 11 18.381 8.571 -0.834 1.00 0.00 C ATOM 161 O MET A 11 19.564 8.840 -1.010 1.00 0.00 O ATOM 162 CB MET A 11 18.163 7.548 -3.166 1.00 0.00 C ATOM 163 CG MET A 11 17.229 7.136 -4.321 1.00 0.00 C ATOM 164 SD MET A 11 16.010 5.872 -3.855 1.00 0.00 S ATOM 165 CE MET A 11 15.086 5.999 -5.410 1.00 0.00 C ATOM 0 H MET A 11 17.608 10.175 -2.724 1.00 0.00 H new ATOM 0 HA MET A 11 16.643 7.559 -1.690 1.00 0.00 H new ATOM 0 HB2 MET A 11 18.934 8.214 -3.553 1.00 0.00 H new ATOM 0 HB3 MET A 11 18.669 6.661 -2.785 1.00 0.00 H new ATOM 0 HG2 MET A 11 16.703 8.019 -4.685 1.00 0.00 H new ATOM 0 HG3 MET A 11 17.831 6.760 -5.148 1.00 0.00 H new ATOM 0 HE1 MET A 11 14.248 5.302 -5.393 1.00 0.00 H new ATOM 0 HE2 MET A 11 14.711 7.016 -5.528 1.00 0.00 H new ATOM 0 HE3 MET A 11 15.743 5.755 -6.245 1.00 0.00 H new ATOM 175 N MET A 12 17.879 8.611 0.422 1.00 0.00 N ATOM 176 CA MET A 12 18.631 8.957 1.631 1.00 0.00 C ATOM 177 C MET A 12 19.730 8.016 2.167 1.00 0.00 C ATOM 178 O MET A 12 19.525 6.831 2.403 1.00 0.00 O ATOM 179 CB MET A 12 17.657 9.416 2.749 1.00 0.00 C ATOM 180 CG MET A 12 16.919 10.704 2.333 1.00 0.00 C ATOM 181 SD MET A 12 16.019 11.545 3.658 1.00 0.00 S ATOM 182 CE MET A 12 15.985 13.095 2.710 1.00 0.00 C ATOM 0 H MET A 12 16.902 8.394 0.619 1.00 0.00 H new ATOM 0 HA MET A 12 19.263 9.769 1.273 1.00 0.00 H new ATOM 0 HB2 MET A 12 16.934 8.627 2.955 1.00 0.00 H new ATOM 0 HB3 MET A 12 18.211 9.590 3.672 1.00 0.00 H new ATOM 0 HG2 MET A 12 17.646 11.399 1.912 1.00 0.00 H new ATOM 0 HG3 MET A 12 16.215 10.459 1.538 1.00 0.00 H new ATOM 0 HE1 MET A 12 15.452 13.857 3.278 1.00 0.00 H new ATOM 0 HE2 MET A 12 17.005 13.429 2.523 1.00 0.00 H new ATOM 0 HE3 MET A 12 15.477 12.929 1.760 1.00 0.00 H new ATOM 192 N GLU A 13 20.919 8.627 2.368 1.00 0.00 N ATOM 193 CA GLU A 13 22.179 8.098 2.867 1.00 0.00 C ATOM 194 C GLU A 13 22.695 9.153 3.861 1.00 0.00 C ATOM 195 O GLU A 13 22.205 10.286 3.835 1.00 0.00 O ATOM 196 CB GLU A 13 23.129 7.850 1.658 1.00 0.00 C ATOM 197 CG GLU A 13 24.573 7.375 1.975 1.00 0.00 C ATOM 198 CD GLU A 13 24.632 6.114 2.828 1.00 0.00 C ATOM 199 OE1 GLU A 13 24.282 6.209 4.033 1.00 0.00 O ATOM 200 OE2 GLU A 13 25.045 5.062 2.285 1.00 0.00 O ATOM 0 H GLU A 13 21.014 9.620 2.155 1.00 0.00 H new ATOM 0 HA GLU A 13 22.094 7.139 3.377 1.00 0.00 H new ATOM 0 HB2 GLU A 13 22.664 7.107 1.010 1.00 0.00 H new ATOM 0 HB3 GLU A 13 23.196 8.775 1.086 1.00 0.00 H new ATOM 0 HG2 GLU A 13 25.100 7.194 1.038 1.00 0.00 H new ATOM 0 HG3 GLU A 13 25.104 8.176 2.490 1.00 0.00 H new ATOM 207 N GLU A 14 23.653 8.825 4.759 1.00 0.00 N ATOM 208 CA GLU A 14 24.187 9.751 5.769 1.00 0.00 C ATOM 209 C GLU A 14 25.666 9.562 6.149 1.00 0.00 C ATOM 210 O GLU A 14 26.035 8.676 6.921 1.00 0.00 O ATOM 211 CB GLU A 14 23.254 9.761 7.006 1.00 0.00 C ATOM 212 CG GLU A 14 22.933 11.176 7.561 1.00 0.00 C ATOM 213 CD GLU A 14 23.963 11.712 8.545 1.00 0.00 C ATOM 214 OE1 GLU A 14 25.047 12.136 8.075 1.00 0.00 O ATOM 215 OE2 GLU A 14 23.673 11.727 9.764 1.00 0.00 O ATOM 0 H GLU A 14 24.077 7.898 4.798 1.00 0.00 H new ATOM 0 HA GLU A 14 24.192 10.733 5.297 1.00 0.00 H new ATOM 0 HB2 GLU A 14 22.319 9.267 6.743 1.00 0.00 H new ATOM 0 HB3 GLU A 14 23.715 9.170 7.798 1.00 0.00 H new ATOM 0 HG2 GLU A 14 22.850 11.871 6.725 1.00 0.00 H new ATOM 0 HG3 GLU A 14 21.960 11.149 8.051 1.00 0.00 H new ATOM 222 N ASN A 15 26.570 10.421 5.621 1.00 0.00 N ATOM 223 CA ASN A 15 28.008 10.395 5.906 1.00 0.00 C ATOM 224 C ASN A 15 28.492 11.668 6.678 1.00 0.00 C ATOM 225 O ASN A 15 29.636 12.115 6.544 1.00 0.00 O ATOM 226 CB ASN A 15 28.842 10.256 4.609 1.00 0.00 C ATOM 227 CG ASN A 15 28.633 8.870 4.029 1.00 0.00 C ATOM 228 OD1 ASN A 15 29.318 7.921 4.417 1.00 0.00 O ATOM 229 ND2 ASN A 15 27.690 8.739 3.082 1.00 0.00 N ATOM 0 H ASN A 15 26.306 11.163 4.973 1.00 0.00 H new ATOM 0 HA ASN A 15 28.164 9.523 6.540 1.00 0.00 H new ATOM 0 HB2 ASN A 15 28.542 11.015 3.886 1.00 0.00 H new ATOM 0 HB3 ASN A 15 29.898 10.419 4.822 1.00 0.00 H new ATOM 0 HD21 ASN A 15 27.519 7.828 2.655 1.00 0.00 H new ATOM 0 HD22 ASN A 15 27.145 9.550 2.789 1.00 0.00 H new HETATM 236 N NH2 A 16 27.646 12.264 7.541 1.00 0.00 N TER 239 NH2 A 16