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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= 0.965 (180deg=0.863) USER MOD Single : A 5 GLN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 8 TYR OH : rot -14:sc= 1.25 USER MOD Single : A 11 MET CE :methyl -127:sc= -0.0124 (180deg=-0.218) USER MOD Single : A 12 MET CE :methyl -117:sc= -0.82 (180deg=-1.01) USER MOD Single : A 15 ASN : amide:sc= -0.197 X(o=-0.2,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.988 -3.076 -10.015 1.00 0.00 N ATOM 2 CA MET A 1 9.714 -4.540 -10.113 1.00 0.00 C ATOM 3 C MET A 1 8.335 -4.767 -10.677 1.00 0.00 C ATOM 4 O MET A 1 7.422 -3.976 -10.446 1.00 0.00 O ATOM 5 CB MET A 1 9.929 -5.255 -8.741 1.00 0.00 C ATOM 6 CG MET A 1 8.902 -4.961 -7.616 1.00 0.00 C ATOM 7 SD MET A 1 7.917 -6.413 -7.121 1.00 0.00 S ATOM 8 CE MET A 1 6.289 -5.725 -7.531 1.00 0.00 C ATOM 0 H1 MET A 1 10.853 -2.921 -9.459 1.00 0.00 H new ATOM 0 H2 MET A 1 10.114 -2.682 -10.969 1.00 0.00 H new ATOM 0 H3 MET A 1 9.188 -2.603 -9.548 1.00 0.00 H new ATOM 0 HA MET A 1 10.431 -4.989 -10.801 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.936 -6.330 -8.919 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.919 -4.987 -8.372 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.432 -4.579 -6.744 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.227 -4.173 -7.950 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.516 -6.459 -7.304 1.00 0.00 H new ATOM 0 HE2 MET A 1 6.117 -4.823 -6.944 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.255 -5.479 -8.592 1.00 0.00 H new ATOM 20 N GLU A 2 8.180 -5.864 -11.442 1.00 0.00 N ATOM 21 CA GLU A 2 7.014 -6.366 -12.132 1.00 0.00 C ATOM 22 C GLU A 2 5.907 -6.986 -11.275 1.00 0.00 C ATOM 23 O GLU A 2 6.080 -7.925 -10.492 1.00 0.00 O ATOM 24 CB GLU A 2 7.511 -7.366 -13.227 1.00 0.00 C ATOM 25 CG GLU A 2 8.255 -8.664 -12.754 1.00 0.00 C ATOM 26 CD GLU A 2 9.725 -8.488 -12.334 1.00 0.00 C ATOM 27 OE1 GLU A 2 10.192 -7.337 -12.098 1.00 0.00 O ATOM 28 OE2 GLU A 2 10.391 -9.548 -12.205 1.00 0.00 O ATOM 0 H GLU A 2 8.976 -6.482 -11.599 1.00 0.00 H new ATOM 0 HA GLU A 2 6.512 -5.495 -12.553 1.00 0.00 H new ATOM 0 HB2 GLU A 2 6.647 -7.672 -13.817 1.00 0.00 H new ATOM 0 HB3 GLU A 2 8.178 -6.824 -13.897 1.00 0.00 H new ATOM 0 HG2 GLU A 2 7.706 -9.086 -11.912 1.00 0.00 H new ATOM 0 HG3 GLU A 2 8.214 -9.396 -13.561 1.00 0.00 H new ATOM 35 N GLU A 3 4.676 -6.437 -11.419 1.00 0.00 N ATOM 36 CA GLU A 3 3.458 -6.818 -10.745 1.00 0.00 C ATOM 37 C GLU A 3 2.641 -7.712 -11.676 1.00 0.00 C ATOM 38 O GLU A 3 1.668 -7.313 -12.308 1.00 0.00 O ATOM 39 CB GLU A 3 2.678 -5.554 -10.257 1.00 0.00 C ATOM 40 CG GLU A 3 3.250 -4.172 -10.677 1.00 0.00 C ATOM 41 CD GLU A 3 3.046 -3.938 -12.163 1.00 0.00 C ATOM 42 OE1 GLU A 3 3.944 -4.366 -12.941 1.00 0.00 O ATOM 43 OE2 GLU A 3 1.998 -3.358 -12.544 1.00 0.00 O ATOM 0 H GLU A 3 4.521 -5.661 -12.062 1.00 0.00 H new ATOM 0 HA GLU A 3 3.681 -7.391 -9.845 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.654 -5.624 -10.625 1.00 0.00 H new ATOM 0 HB3 GLU A 3 2.629 -5.585 -9.169 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.760 -3.382 -10.108 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.313 -4.125 -10.438 1.00 0.00 H new ATOM 50 N LEU A 4 3.057 -9.000 -11.779 1.00 0.00 N ATOM 51 CA LEU A 4 2.458 -10.036 -12.597 1.00 0.00 C ATOM 52 C LEU A 4 1.495 -10.949 -11.813 1.00 0.00 C ATOM 53 O LEU A 4 1.378 -12.137 -12.108 1.00 0.00 O ATOM 54 CB LEU A 4 3.625 -10.912 -13.180 1.00 0.00 C ATOM 55 CG LEU A 4 3.690 -10.878 -14.708 1.00 0.00 C ATOM 56 CD1 LEU A 4 2.367 -11.253 -15.386 1.00 0.00 C ATOM 57 CD2 LEU A 4 4.134 -9.504 -15.184 1.00 0.00 C ATOM 0 H LEU A 4 3.864 -9.342 -11.258 1.00 0.00 H new ATOM 0 HA LEU A 4 1.868 -9.553 -13.376 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.574 -10.561 -12.773 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.498 -11.943 -12.850 1.00 0.00 H new ATOM 0 HG LEU A 4 4.419 -11.635 -14.997 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.487 -11.208 -16.468 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.083 -12.264 -15.095 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.589 -10.554 -15.078 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.176 -9.492 -16.273 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.423 -8.753 -14.841 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.121 -9.281 -14.780 1.00 0.00 H new ATOM 69 N GLN A 5 0.789 -10.421 -10.777 1.00 0.00 N ATOM 70 CA GLN A 5 -0.153 -11.130 -9.918 1.00 0.00 C ATOM 71 C GLN A 5 -1.560 -11.345 -10.482 1.00 0.00 C ATOM 72 O GLN A 5 -1.882 -12.440 -10.936 1.00 0.00 O ATOM 73 CB GLN A 5 -0.182 -10.494 -8.481 1.00 0.00 C ATOM 74 CG GLN A 5 0.664 -9.206 -8.226 1.00 0.00 C ATOM 75 CD GLN A 5 2.043 -9.534 -7.656 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.103 -9.556 -8.484 1.00 0.00 O flip ATOM 77 NE2 GLN A 5 2.206 -9.779 -6.467 1.00 0.00 N flip ATOM 0 H GLN A 5 0.878 -9.438 -10.519 1.00 0.00 H new ATOM 0 HA GLN A 5 0.241 -12.144 -9.860 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.220 -10.264 -8.240 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.148 -11.255 -7.774 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.779 -8.656 -9.160 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.131 -8.553 -7.535 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.410 -9.765 -5.830 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.138 -9.997 -6.114 1.00 0.00 H new ATOM 86 N ASP A 6 -2.428 -10.303 -10.451 1.00 0.00 N ATOM 87 CA ASP A 6 -3.805 -10.331 -10.933 1.00 0.00 C ATOM 88 C ASP A 6 -3.913 -9.831 -12.373 1.00 0.00 C ATOM 89 O ASP A 6 -4.146 -10.606 -13.297 1.00 0.00 O ATOM 90 CB ASP A 6 -4.736 -9.498 -9.991 1.00 0.00 C ATOM 91 CG ASP A 6 -4.606 -9.971 -8.549 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.631 -9.531 -7.877 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.481 -10.760 -8.099 1.00 0.00 O ATOM 0 H ASP A 6 -2.165 -9.393 -10.073 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.134 -11.370 -10.921 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.477 -8.441 -10.057 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.771 -9.593 -10.318 1.00 0.00 H new ATOM 98 N ASP A 7 -3.740 -8.504 -12.596 1.00 0.00 N ATOM 99 CA ASP A 7 -3.807 -7.849 -13.894 1.00 0.00 C ATOM 100 C ASP A 7 -2.403 -7.551 -14.418 1.00 0.00 C ATOM 101 O ASP A 7 -1.528 -7.079 -13.696 1.00 0.00 O ATOM 102 CB ASP A 7 -4.645 -6.529 -13.777 1.00 0.00 C ATOM 103 CG ASP A 7 -6.045 -6.749 -14.316 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.169 -6.824 -15.567 1.00 0.00 O ATOM 105 OD2 ASP A 7 -6.997 -6.833 -13.494 1.00 0.00 O ATOM 0 H ASP A 7 -3.543 -7.851 -11.838 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.297 -8.516 -14.603 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.694 -6.212 -12.735 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.155 -5.728 -14.331 1.00 0.00 H new ATOM 110 N TYR A 8 -2.168 -7.827 -15.721 1.00 0.00 N ATOM 111 CA TYR A 8 -0.905 -7.607 -16.397 1.00 0.00 C ATOM 112 C TYR A 8 -1.236 -7.245 -17.843 1.00 0.00 C ATOM 113 O TYR A 8 -2.181 -7.760 -18.440 1.00 0.00 O ATOM 114 CB TYR A 8 0.151 -8.744 -16.320 1.00 0.00 C ATOM 115 CG TYR A 8 1.471 -8.161 -16.798 1.00 0.00 C ATOM 116 CD1 TYR A 8 2.128 -7.224 -16.034 1.00 0.00 C ATOM 117 CD2 TYR A 8 2.016 -8.509 -18.011 1.00 0.00 C ATOM 118 CE1 TYR A 8 3.294 -6.638 -16.457 1.00 0.00 C ATOM 119 CE2 TYR A 8 3.180 -7.928 -18.441 1.00 0.00 C ATOM 120 CZ TYR A 8 3.836 -6.986 -17.674 1.00 0.00 C ATOM 121 OH TYR A 8 5.035 -6.409 -18.152 1.00 0.00 O ATOM 0 H TYR A 8 -2.883 -8.219 -16.333 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.398 -6.804 -15.862 1.00 0.00 H new ATOM 0 HB2 TYR A 8 0.242 -9.117 -15.300 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.145 -9.588 -16.943 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.715 -6.943 -15.077 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.524 -9.245 -18.629 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.786 -5.904 -15.836 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.592 -8.212 -19.398 1.00 0.00 H new ATOM 0 HH TYR A 8 5.251 -5.615 -17.620 1.00 0.00 H new ATOM 131 N GLU A 9 -0.402 -6.339 -18.402 1.00 0.00 N ATOM 132 CA GLU A 9 -0.456 -5.820 -19.744 1.00 0.00 C ATOM 133 C GLU A 9 0.945 -5.342 -20.014 1.00 0.00 C ATOM 134 O GLU A 9 1.550 -4.641 -19.199 1.00 0.00 O ATOM 135 CB GLU A 9 -1.502 -4.680 -19.938 1.00 0.00 C ATOM 136 CG GLU A 9 -1.625 -4.138 -21.390 1.00 0.00 C ATOM 137 CD GLU A 9 -2.830 -3.218 -21.591 1.00 0.00 C ATOM 138 OE1 GLU A 9 -3.608 -2.979 -20.630 1.00 0.00 O ATOM 139 OE2 GLU A 9 -2.982 -2.741 -22.748 1.00 0.00 O ATOM 0 H GLU A 9 0.372 -5.938 -17.872 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.788 -6.587 -20.444 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -2.478 -5.046 -19.619 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.241 -3.852 -19.279 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.715 -3.595 -21.646 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.699 -4.979 -22.079 1.00 0.00 H new ATOM 146 N ASP A 10 1.540 -5.715 -21.179 1.00 0.00 N ATOM 147 CA ASP A 10 2.893 -5.382 -21.644 1.00 0.00 C ATOM 148 C ASP A 10 3.213 -3.916 -21.996 1.00 0.00 C ATOM 149 O ASP A 10 3.851 -3.594 -22.997 1.00 0.00 O ATOM 150 CB ASP A 10 3.277 -6.296 -22.845 1.00 0.00 C ATOM 151 CG ASP A 10 2.797 -7.700 -22.562 1.00 0.00 C ATOM 152 OD1 ASP A 10 3.560 -8.470 -21.929 1.00 0.00 O ATOM 153 OD2 ASP A 10 1.631 -7.991 -22.945 1.00 0.00 O ATOM 0 H ASP A 10 1.044 -6.295 -21.856 1.00 0.00 H new ATOM 0 HA ASP A 10 3.500 -5.561 -20.756 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.826 -5.921 -23.764 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.357 -6.289 -22.994 1.00 0.00 H new ATOM 158 N MET A 11 2.751 -2.998 -21.118 1.00 0.00 N ATOM 159 CA MET A 11 2.888 -1.554 -21.158 1.00 0.00 C ATOM 160 C MET A 11 3.896 -1.132 -20.092 1.00 0.00 C ATOM 161 O MET A 11 4.548 -0.091 -20.198 1.00 0.00 O ATOM 162 CB MET A 11 1.504 -0.883 -20.931 1.00 0.00 C ATOM 163 CG MET A 11 1.364 0.497 -21.600 1.00 0.00 C ATOM 164 SD MET A 11 1.115 0.416 -23.403 1.00 0.00 S ATOM 165 CE MET A 11 -0.639 -0.063 -23.358 1.00 0.00 C ATOM 0 H MET A 11 2.227 -3.293 -20.294 1.00 0.00 H new ATOM 0 HA MET A 11 3.251 -1.233 -22.134 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.724 -1.542 -21.313 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.334 -0.776 -19.860 1.00 0.00 H new ATOM 0 HG2 MET A 11 0.524 1.026 -21.150 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.258 1.084 -21.392 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.787 -0.959 -23.961 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.934 -0.266 -22.329 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.248 0.748 -23.757 1.00 0.00 H new ATOM 175 N MET A 12 4.031 -1.979 -19.034 1.00 0.00 N ATOM 176 CA MET A 12 4.906 -1.846 -17.888 1.00 0.00 C ATOM 177 C MET A 12 5.944 -2.948 -18.034 1.00 0.00 C ATOM 178 O MET A 12 5.904 -3.999 -17.387 1.00 0.00 O ATOM 179 CB MET A 12 4.144 -1.902 -16.525 1.00 0.00 C ATOM 180 CG MET A 12 3.060 -3.000 -16.376 1.00 0.00 C ATOM 181 SD MET A 12 1.337 -2.431 -16.528 1.00 0.00 S ATOM 182 CE MET A 12 0.632 -3.971 -15.861 1.00 0.00 C ATOM 0 H MET A 12 3.476 -2.833 -18.979 1.00 0.00 H new ATOM 0 HA MET A 12 5.378 -0.864 -17.871 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.878 -2.039 -15.731 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.672 -0.934 -16.359 1.00 0.00 H new ATOM 0 HG2 MET A 12 3.239 -3.766 -17.130 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.182 -3.476 -15.403 1.00 0.00 H new ATOM 0 HE1 MET A 12 0.021 -4.452 -16.625 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.438 -4.642 -15.565 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.014 -3.742 -14.993 1.00 0.00 H new ATOM 192 N GLU A 13 6.926 -2.688 -18.938 1.00 0.00 N ATOM 193 CA GLU A 13 8.045 -3.547 -19.287 1.00 0.00 C ATOM 194 C GLU A 13 9.245 -2.994 -18.538 1.00 0.00 C ATOM 195 O GLU A 13 9.954 -2.097 -18.993 1.00 0.00 O ATOM 196 CB GLU A 13 8.246 -3.616 -20.836 1.00 0.00 C ATOM 197 CG GLU A 13 8.145 -5.060 -21.394 1.00 0.00 C ATOM 198 CD GLU A 13 9.522 -5.695 -21.543 1.00 0.00 C ATOM 199 OE1 GLU A 13 10.131 -5.525 -22.631 1.00 0.00 O ATOM 200 OE2 GLU A 13 9.989 -6.345 -20.570 1.00 0.00 O ATOM 0 H GLU A 13 6.940 -1.814 -19.464 1.00 0.00 H new ATOM 0 HA GLU A 13 7.876 -4.583 -18.994 1.00 0.00 H new ATOM 0 HB2 GLU A 13 7.498 -2.991 -21.323 1.00 0.00 H new ATOM 0 HB3 GLU A 13 9.222 -3.201 -21.090 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.533 -5.667 -20.728 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.643 -5.044 -22.362 1.00 0.00 H new ATOM 207 N GLU A 14 9.465 -3.551 -17.320 1.00 0.00 N ATOM 208 CA GLU A 14 10.503 -3.251 -16.349 1.00 0.00 C ATOM 209 C GLU A 14 11.931 -3.626 -16.733 1.00 0.00 C ATOM 210 O GLU A 14 12.386 -4.755 -16.544 1.00 0.00 O ATOM 211 CB GLU A 14 10.067 -3.935 -15.022 1.00 0.00 C ATOM 212 CG GLU A 14 9.109 -3.025 -14.228 1.00 0.00 C ATOM 213 CD GLU A 14 9.916 -2.022 -13.428 1.00 0.00 C ATOM 214 OE1 GLU A 14 10.500 -2.453 -12.399 1.00 0.00 O ATOM 215 OE2 GLU A 14 9.985 -0.827 -13.805 1.00 0.00 O ATOM 0 H GLU A 14 8.851 -4.290 -16.978 1.00 0.00 H new ATOM 0 HA GLU A 14 10.575 -2.166 -16.268 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.577 -4.884 -15.240 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.946 -4.161 -14.418 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.435 -2.506 -14.909 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.489 -3.624 -13.561 1.00 0.00 H new ATOM 222 N ASN A 15 12.680 -2.648 -17.299 1.00 0.00 N ATOM 223 CA ASN A 15 14.048 -2.728 -17.757 1.00 0.00 C ATOM 224 C ASN A 15 15.143 -3.091 -16.675 1.00 0.00 C ATOM 225 O ASN A 15 15.991 -2.307 -16.254 1.00 0.00 O ATOM 226 CB ASN A 15 14.378 -1.388 -18.473 1.00 0.00 C ATOM 227 CG ASN A 15 14.108 -0.170 -17.597 1.00 0.00 C ATOM 228 OD1 ASN A 15 13.043 0.426 -17.609 1.00 0.00 O ATOM 229 ND2 ASN A 15 15.094 0.220 -16.772 1.00 0.00 N ATOM 0 H ASN A 15 12.292 -1.717 -17.449 1.00 0.00 H new ATOM 0 HA ASN A 15 14.101 -3.584 -18.430 1.00 0.00 H new ATOM 0 HB2 ASN A 15 15.426 -1.390 -18.773 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.786 -1.313 -19.385 1.00 0.00 H new ATOM 0 HD21 ASN A 15 14.954 1.018 -16.152 1.00 0.00 H new ATOM 0 HD22 ASN A 15 15.982 -0.282 -16.766 1.00 0.00 H new HETATM 236 N NH2 A 16 15.169 -4.362 -16.221 1.00 0.00 N TER 239 NH2 A 16