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+ 161:sc= 0.306 (180deg=-1.31!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -173:sc=-0.00491 (180deg=-0.0767) USER MOD Single : A 15 ASN : amide:sc= 1.3 K(o=1.3,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.996 5.477 -3.686 1.00 0.00 N ATOM 2 CA MET A 1 12.956 4.719 -4.451 1.00 0.00 C ATOM 3 C MET A 1 11.912 4.073 -3.539 1.00 0.00 C ATOM 4 O MET A 1 11.639 2.879 -3.597 1.00 0.00 O ATOM 5 CB MET A 1 13.670 3.668 -5.359 1.00 0.00 C ATOM 6 CG MET A 1 14.797 4.230 -6.254 1.00 0.00 C ATOM 7 SD MET A 1 14.352 5.756 -7.135 1.00 0.00 S ATOM 8 CE MET A 1 15.940 5.899 -8.000 1.00 0.00 C ATOM 0 H1 MET A 1 14.834 5.618 -4.286 1.00 0.00 H new ATOM 0 H2 MET A 1 13.613 6.402 -3.402 1.00 0.00 H new ATOM 0 H3 MET A 1 14.264 4.938 -2.838 1.00 0.00 H new ATOM 0 HA MET A 1 12.399 5.418 -5.075 1.00 0.00 H new ATOM 0 HB2 MET A 1 14.088 2.887 -4.724 1.00 0.00 H new ATOM 0 HB3 MET A 1 12.923 3.195 -5.997 1.00 0.00 H new ATOM 0 HG2 MET A 1 15.675 4.422 -5.637 1.00 0.00 H new ATOM 0 HG3 MET A 1 15.080 3.471 -6.984 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.931 6.787 -8.633 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.746 5.981 -7.270 1.00 0.00 H new ATOM 0 HE3 MET A 1 16.099 5.015 -8.618 1.00 0.00 H new ATOM 20 N GLU A 2 11.347 4.883 -2.629 1.00 0.00 N ATOM 21 CA GLU A 2 10.391 4.623 -1.574 1.00 0.00 C ATOM 22 C GLU A 2 8.915 4.538 -2.001 1.00 0.00 C ATOM 23 O GLU A 2 8.286 5.521 -2.381 1.00 0.00 O ATOM 24 CB GLU A 2 10.608 5.763 -0.521 1.00 0.00 C ATOM 25 CG GLU A 2 12.063 5.925 0.056 1.00 0.00 C ATOM 26 CD GLU A 2 13.159 6.205 -0.966 1.00 0.00 C ATOM 27 OE1 GLU A 2 12.927 7.049 -1.882 1.00 0.00 O ATOM 28 OE2 GLU A 2 14.144 5.429 -1.058 1.00 0.00 O ATOM 0 H GLU A 2 11.596 5.872 -2.630 1.00 0.00 H new ATOM 0 HA GLU A 2 10.579 3.624 -1.182 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.316 6.708 -0.978 1.00 0.00 H new ATOM 0 HB3 GLU A 2 9.929 5.589 0.313 1.00 0.00 H new ATOM 0 HG2 GLU A 2 12.056 6.737 0.783 1.00 0.00 H new ATOM 0 HG3 GLU A 2 12.322 5.015 0.597 1.00 0.00 H new ATOM 35 N GLU A 3 8.305 3.330 -1.938 1.00 0.00 N ATOM 36 CA GLU A 3 6.906 3.072 -2.293 1.00 0.00 C ATOM 37 C GLU A 3 5.963 3.233 -1.087 1.00 0.00 C ATOM 38 O GLU A 3 5.941 2.428 -0.158 1.00 0.00 O ATOM 39 CB GLU A 3 6.771 1.679 -2.959 1.00 0.00 C ATOM 40 CG GLU A 3 5.362 1.369 -3.535 1.00 0.00 C ATOM 41 CD GLU A 3 5.382 0.170 -4.479 1.00 0.00 C ATOM 42 OE1 GLU A 3 6.028 0.298 -5.550 1.00 0.00 O ATOM 43 OE2 GLU A 3 4.748 -0.862 -4.148 1.00 0.00 O ATOM 0 H GLU A 3 8.795 2.490 -1.629 1.00 0.00 H new ATOM 0 HA GLU A 3 6.596 3.824 -3.018 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.502 1.604 -3.764 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.025 0.914 -2.225 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.670 1.174 -2.716 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.987 2.243 -4.067 1.00 0.00 H new ATOM 50 N LEU A 4 5.168 4.325 -1.082 1.00 0.00 N ATOM 51 CA LEU A 4 4.209 4.684 -0.042 1.00 0.00 C ATOM 52 C LEU A 4 2.813 4.872 -0.626 1.00 0.00 C ATOM 53 O LEU A 4 2.594 4.850 -1.836 1.00 0.00 O ATOM 54 CB LEU A 4 4.623 6.003 0.670 1.00 0.00 C ATOM 55 CG LEU A 4 5.948 5.942 1.446 1.00 0.00 C ATOM 56 CD1 LEU A 4 6.227 7.345 1.987 1.00 0.00 C ATOM 57 CD2 LEU A 4 5.882 4.935 2.603 1.00 0.00 C ATOM 0 H LEU A 4 5.187 5.004 -1.843 1.00 0.00 H new ATOM 0 HA LEU A 4 4.200 3.865 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.695 6.793 -0.078 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.829 6.289 1.360 1.00 0.00 H new ATOM 0 HG LEU A 4 6.745 5.610 0.781 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.163 7.340 2.545 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.304 8.047 1.156 1.00 0.00 H new ATOM 0 HD13 LEU A 4 5.413 7.650 2.645 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.837 4.920 3.128 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.092 5.227 3.295 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.669 3.941 2.209 1.00 0.00 H new ATOM 69 N GLN A 5 1.829 5.085 0.259 1.00 0.00 N ATOM 70 CA GLN A 5 0.417 5.309 -0.071 1.00 0.00 C ATOM 71 C GLN A 5 -0.130 6.481 0.749 1.00 0.00 C ATOM 72 O GLN A 5 -1.069 7.184 0.383 1.00 0.00 O ATOM 73 CB GLN A 5 -0.400 4.004 0.173 1.00 0.00 C ATOM 74 CG GLN A 5 -0.284 3.431 1.612 1.00 0.00 C ATOM 75 CD GLN A 5 -0.983 2.085 1.767 1.00 0.00 C ATOM 76 OE1 GLN A 5 -1.651 1.555 0.884 1.00 0.00 O ATOM 77 NE2 GLN A 5 -0.818 1.483 2.964 1.00 0.00 N ATOM 0 H GLN A 5 2.003 5.107 1.264 1.00 0.00 H new ATOM 0 HA GLN A 5 0.324 5.567 -1.126 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.450 4.202 -0.042 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.068 3.245 -0.535 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.769 3.321 1.871 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.713 4.142 2.318 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.260 1.934 3.689 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.251 0.577 3.143 1.00 0.00 H new ATOM 86 N ASP A 6 0.489 6.655 1.920 1.00 0.00 N ATOM 87 CA ASP A 6 0.331 7.574 3.012 1.00 0.00 C ATOM 88 C ASP A 6 1.227 8.831 2.957 1.00 0.00 C ATOM 89 O ASP A 6 1.996 9.084 2.029 1.00 0.00 O ATOM 90 CB ASP A 6 0.655 6.693 4.266 1.00 0.00 C ATOM 91 CG ASP A 6 2.013 6.008 4.130 1.00 0.00 C ATOM 92 OD1 ASP A 6 2.126 5.074 3.288 1.00 0.00 O ATOM 93 OD2 ASP A 6 2.956 6.472 4.805 1.00 0.00 O ATOM 0 H ASP A 6 1.256 6.021 2.143 1.00 0.00 H new ATOM 0 HA ASP A 6 -0.669 8.007 3.007 1.00 0.00 H new ATOM 0 HB2 ASP A 6 0.648 7.315 5.161 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.123 5.940 4.394 1.00 0.00 H new ATOM 98 N ASP A 7 1.105 9.655 4.006 1.00 0.00 N ATOM 99 CA ASP A 7 1.761 10.909 4.293 1.00 0.00 C ATOM 100 C ASP A 7 2.702 10.859 5.522 1.00 0.00 C ATOM 101 O ASP A 7 2.980 11.881 6.145 1.00 0.00 O ATOM 102 CB ASP A 7 0.605 11.953 4.468 1.00 0.00 C ATOM 103 CG ASP A 7 -0.588 11.482 5.309 1.00 0.00 C ATOM 104 OD1 ASP A 7 -0.509 10.415 5.975 1.00 0.00 O ATOM 105 OD2 ASP A 7 -1.623 12.188 5.239 1.00 0.00 O ATOM 0 H ASP A 7 0.460 9.415 4.759 1.00 0.00 H new ATOM 0 HA ASP A 7 2.434 11.179 3.479 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.017 12.852 4.926 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.242 12.236 3.480 1.00 0.00 H new ATOM 110 N TYR A 8 3.232 9.669 5.928 1.00 0.00 N ATOM 111 CA TYR A 8 4.113 9.477 7.097 1.00 0.00 C ATOM 112 C TYR A 8 5.450 10.273 7.249 1.00 0.00 C ATOM 113 O TYR A 8 5.675 11.032 8.183 1.00 0.00 O ATOM 114 CB TYR A 8 4.250 7.926 7.436 1.00 0.00 C ATOM 115 CG TYR A 8 5.571 7.320 7.037 1.00 0.00 C ATOM 116 CD1 TYR A 8 5.959 7.081 5.710 1.00 0.00 C ATOM 117 CD2 TYR A 8 6.476 7.065 8.063 1.00 0.00 C ATOM 118 CE1 TYR A 8 7.249 6.603 5.450 1.00 0.00 C ATOM 119 CE2 TYR A 8 7.756 6.586 7.794 1.00 0.00 C ATOM 120 CZ TYR A 8 8.150 6.353 6.482 1.00 0.00 C ATOM 121 OH TYR A 8 9.455 5.920 6.193 1.00 0.00 O ATOM 0 H TYR A 8 3.047 8.798 5.430 1.00 0.00 H new ATOM 0 HA TYR A 8 3.561 10.013 7.869 1.00 0.00 H new ATOM 0 HB2 TYR A 8 4.108 7.786 8.508 1.00 0.00 H new ATOM 0 HB3 TYR A 8 3.448 7.384 6.935 1.00 0.00 H new ATOM 0 HD1 TYR A 8 5.270 7.264 4.898 1.00 0.00 H new ATOM 0 HD2 TYR A 8 6.180 7.242 9.087 1.00 0.00 H new ATOM 0 HE1 TYR A 8 7.551 6.425 4.429 1.00 0.00 H new ATOM 0 HE2 TYR A 8 8.443 6.396 8.606 1.00 0.00 H new ATOM 0 HH TYR A 8 9.951 5.794 7.029 1.00 0.00 H new ATOM 131 N GLU A 9 6.369 9.989 6.308 1.00 0.00 N ATOM 132 CA GLU A 9 7.749 10.396 6.045 1.00 0.00 C ATOM 133 C GLU A 9 8.772 10.553 7.184 1.00 0.00 C ATOM 134 O GLU A 9 9.719 11.330 7.110 1.00 0.00 O ATOM 135 CB GLU A 9 7.844 11.352 4.858 1.00 0.00 C ATOM 136 CG GLU A 9 7.353 10.634 3.573 1.00 0.00 C ATOM 137 CD GLU A 9 7.541 11.483 2.326 1.00 0.00 C ATOM 138 OE1 GLU A 9 6.909 12.563 2.242 1.00 0.00 O ATOM 139 OE2 GLU A 9 8.314 11.030 1.445 1.00 0.00 O ATOM 0 H GLU A 9 6.091 9.337 5.575 1.00 0.00 H new ATOM 0 HA GLU A 9 8.204 9.452 5.746 1.00 0.00 H new ATOM 0 HB2 GLU A 9 7.240 12.240 5.044 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.873 11.687 4.729 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.895 9.695 3.455 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.298 10.382 3.682 1.00 0.00 H new ATOM 146 N ASP A 10 8.576 9.763 8.266 1.00 0.00 N ATOM 147 CA ASP A 10 9.412 9.730 9.457 1.00 0.00 C ATOM 148 C ASP A 10 9.384 8.355 10.158 1.00 0.00 C ATOM 149 O ASP A 10 10.285 7.526 10.021 1.00 0.00 O ATOM 150 CB ASP A 10 8.972 10.923 10.375 1.00 0.00 C ATOM 151 CG ASP A 10 9.694 11.023 11.710 1.00 0.00 C ATOM 152 OD1 ASP A 10 10.920 11.282 11.707 1.00 0.00 O ATOM 153 OD2 ASP A 10 9.006 10.812 12.740 1.00 0.00 O ATOM 0 H ASP A 10 7.795 9.110 8.320 1.00 0.00 H new ATOM 0 HA ASP A 10 10.461 9.859 9.191 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.124 11.854 9.829 1.00 0.00 H new ATOM 0 HB3 ASP A 10 7.902 10.836 10.566 1.00 0.00 H new ATOM 158 N MET A 11 8.314 8.047 10.922 1.00 0.00 N ATOM 159 CA MET A 11 8.139 6.801 11.669 1.00 0.00 C ATOM 160 C MET A 11 6.729 6.239 11.493 1.00 0.00 C ATOM 161 O MET A 11 5.741 6.955 11.601 1.00 0.00 O ATOM 162 CB MET A 11 8.451 7.078 13.169 1.00 0.00 C ATOM 163 CG MET A 11 8.791 5.832 14.010 1.00 0.00 C ATOM 164 SD MET A 11 9.095 6.217 15.762 1.00 0.00 S ATOM 165 CE MET A 11 9.952 4.662 16.141 1.00 0.00 C ATOM 0 H MET A 11 7.527 8.686 11.034 1.00 0.00 H new ATOM 0 HA MET A 11 8.826 6.047 11.284 1.00 0.00 H new ATOM 0 HB2 MET A 11 9.287 7.775 13.227 1.00 0.00 H new ATOM 0 HB3 MET A 11 7.590 7.575 13.617 1.00 0.00 H new ATOM 0 HG2 MET A 11 7.971 5.117 13.938 1.00 0.00 H new ATOM 0 HG3 MET A 11 9.674 5.348 13.592 1.00 0.00 H new ATOM 0 HE1 MET A 11 10.248 4.656 17.190 1.00 0.00 H new ATOM 0 HE2 MET A 11 9.285 3.822 15.948 1.00 0.00 H new ATOM 0 HE3 MET A 11 10.839 4.573 15.513 1.00 0.00 H new ATOM 175 N MET A 12 6.569 4.928 11.173 1.00 0.00 N ATOM 176 CA MET A 12 5.282 4.257 10.945 1.00 0.00 C ATOM 177 C MET A 12 4.481 3.866 12.203 1.00 0.00 C ATOM 178 O MET A 12 3.258 3.794 12.191 1.00 0.00 O ATOM 179 CB MET A 12 5.477 3.031 10.013 1.00 0.00 C ATOM 180 CG MET A 12 5.956 3.424 8.601 1.00 0.00 C ATOM 181 SD MET A 12 6.156 2.006 7.489 1.00 0.00 S ATOM 182 CE MET A 12 6.392 3.042 6.018 1.00 0.00 C ATOM 0 H MET A 12 7.364 4.298 11.066 1.00 0.00 H new ATOM 0 HA MET A 12 4.660 5.014 10.467 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.201 2.351 10.461 1.00 0.00 H new ATOM 0 HB3 MET A 12 4.536 2.487 9.934 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.241 4.121 8.164 1.00 0.00 H new ATOM 0 HG3 MET A 12 6.907 3.951 8.681 1.00 0.00 H new ATOM 0 HE1 MET A 12 6.420 2.411 5.129 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.567 3.750 5.935 1.00 0.00 H new ATOM 0 HE3 MET A 12 7.331 3.588 6.105 1.00 0.00 H new ATOM 192 N GLU A 13 5.179 3.609 13.325 1.00 0.00 N ATOM 193 CA GLU A 13 4.604 3.241 14.609 1.00 0.00 C ATOM 194 C GLU A 13 5.488 3.883 15.671 1.00 0.00 C ATOM 195 O GLU A 13 6.709 3.716 15.674 1.00 0.00 O ATOM 196 CB GLU A 13 4.543 1.709 14.795 1.00 0.00 C ATOM 197 CG GLU A 13 3.815 1.256 16.087 1.00 0.00 C ATOM 198 CD GLU A 13 4.130 -0.199 16.395 1.00 0.00 C ATOM 199 OE1 GLU A 13 5.344 -0.477 16.569 1.00 0.00 O ATOM 200 OE2 GLU A 13 3.179 -1.012 16.472 1.00 0.00 O ATOM 0 H GLU A 13 6.198 3.657 13.351 1.00 0.00 H new ATOM 0 HA GLU A 13 3.574 3.590 14.681 1.00 0.00 H new ATOM 0 HB2 GLU A 13 4.040 1.269 13.934 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.559 1.314 14.806 1.00 0.00 H new ATOM 0 HG2 GLU A 13 4.121 1.885 16.923 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.739 1.384 15.969 1.00 0.00 H new ATOM 207 N GLU A 14 4.923 4.676 16.604 1.00 0.00 N ATOM 208 CA GLU A 14 5.650 5.390 17.651 1.00 0.00 C ATOM 209 C GLU A 14 6.168 4.641 18.876 1.00 0.00 C ATOM 210 O GLU A 14 5.562 4.555 19.939 1.00 0.00 O ATOM 211 CB GLU A 14 4.899 6.668 18.022 1.00 0.00 C ATOM 212 CG GLU A 14 4.668 7.584 16.797 1.00 0.00 C ATOM 213 CD GLU A 14 3.838 8.796 17.186 1.00 0.00 C ATOM 214 OE1 GLU A 14 4.412 9.710 17.827 1.00 0.00 O ATOM 215 OE2 GLU A 14 2.626 8.794 16.855 1.00 0.00 O ATOM 0 H GLU A 14 3.916 4.836 16.643 1.00 0.00 H new ATOM 0 HA GLU A 14 6.604 5.600 17.168 1.00 0.00 H new ATOM 0 HB2 GLU A 14 3.938 6.407 18.465 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.463 7.212 18.780 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.627 7.908 16.392 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.161 7.027 16.009 1.00 0.00 H new ATOM 222 N ASN A 15 7.387 4.095 18.732 1.00 0.00 N ATOM 223 CA ASN A 15 8.114 3.362 19.756 1.00 0.00 C ATOM 224 C ASN A 15 9.044 4.348 20.535 1.00 0.00 C ATOM 225 O ASN A 15 10.270 4.315 20.449 1.00 0.00 O ATOM 226 CB ASN A 15 8.957 2.238 19.107 1.00 0.00 C ATOM 227 CG ASN A 15 8.052 1.094 18.664 1.00 0.00 C ATOM 228 OD1 ASN A 15 8.051 0.064 19.335 1.00 0.00 O ATOM 229 ND2 ASN A 15 7.295 1.279 17.564 1.00 0.00 N ATOM 0 H ASN A 15 7.906 4.161 17.857 1.00 0.00 H new ATOM 0 HA ASN A 15 7.405 2.909 20.449 1.00 0.00 H new ATOM 0 HB2 ASN A 15 9.504 2.632 18.251 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.698 1.872 19.818 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.673 0.538 17.243 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.345 2.160 17.053 1.00 0.00 H new HETATM 236 N NH2 A 16 8.428 5.293 21.282 1.00 0.00 N TER 239 NH2 A 16