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 -118:sc=-0.00684 (180deg=-0.222) USER MOD Single : A 1 MET N :NH3+ -177:sc= 0.721! (180deg=0.519!) USER MOD Single : A 5 GLN : amide:sc= 1.71 K(o=1.7,f=-4.9!) USER MOD Single : A 8 TYR OH : rot 122:sc= 1.3 USER MOD Single : A 11 MET CE :methyl -131:sc= -0.0206 (180deg=-0.429) USER MOD Single : A 12 MET CE :methyl -176:sc= -0.317 (180deg=-0.435) USER MOD Single : A 15 ASN : amide:sc= 0.637 K(o=0.64,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.396 -1.801 0.718 1.00 0.00 N ATOM 2 CA MET A 1 6.903 -0.409 0.460 1.00 0.00 C ATOM 3 C MET A 1 6.076 0.350 -0.585 1.00 0.00 C ATOM 4 O MET A 1 6.506 1.343 -1.169 1.00 0.00 O ATOM 5 CB MET A 1 8.433 -0.430 0.156 1.00 0.00 C ATOM 6 CG MET A 1 8.883 -1.237 -1.080 1.00 0.00 C ATOM 7 SD MET A 1 10.677 -1.182 -1.364 1.00 0.00 S ATOM 8 CE MET A 1 10.705 0.480 -2.097 1.00 0.00 C ATOM 0 H1 MET A 1 6.964 -2.244 1.468 1.00 0.00 H new ATOM 0 H2 MET A 1 5.401 -1.758 1.016 1.00 0.00 H new ATOM 0 H3 MET A 1 6.472 -2.365 -0.152 1.00 0.00 H new ATOM 0 HA MET A 1 6.768 0.168 1.375 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.769 0.599 0.031 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.948 -0.830 1.029 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.573 -2.275 -0.959 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.371 -0.852 -1.962 1.00 0.00 H new ATOM 0 HE1 MET A 1 11.069 0.419 -3.123 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.698 0.896 -2.094 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.365 1.123 -1.515 1.00 0.00 H new ATOM 20 N GLU A 2 4.848 -0.152 -0.850 1.00 0.00 N ATOM 21 CA GLU A 2 3.830 0.271 -1.789 1.00 0.00 C ATOM 22 C GLU A 2 2.718 1.075 -1.108 1.00 0.00 C ATOM 23 O GLU A 2 1.872 1.703 -1.739 1.00 0.00 O ATOM 24 CB GLU A 2 3.241 -1.021 -2.451 1.00 0.00 C ATOM 25 CG GLU A 2 4.289 -2.080 -2.939 1.00 0.00 C ATOM 26 CD GLU A 2 5.023 -2.798 -1.809 1.00 0.00 C ATOM 27 OE1 GLU A 2 4.390 -3.150 -0.789 1.00 0.00 O ATOM 28 OE2 GLU A 2 6.280 -2.807 -1.812 1.00 0.00 O ATOM 0 H GLU A 2 4.525 -0.969 -0.332 1.00 0.00 H new ATOM 0 HA GLU A 2 4.274 0.930 -2.535 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.575 -1.501 -1.734 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.631 -0.723 -3.304 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.780 -2.821 -3.556 1.00 0.00 H new ATOM 0 HG3 GLU A 2 5.021 -1.584 -3.576 1.00 0.00 H new ATOM 35 N GLU A 3 2.719 1.026 0.238 1.00 0.00 N ATOM 36 CA GLU A 3 1.813 1.644 1.200 1.00 0.00 C ATOM 37 C GLU A 3 2.217 3.036 1.699 1.00 0.00 C ATOM 38 O GLU A 3 1.409 3.793 2.235 1.00 0.00 O ATOM 39 CB GLU A 3 1.647 0.654 2.398 1.00 0.00 C ATOM 40 CG GLU A 3 2.875 0.457 3.348 1.00 0.00 C ATOM 41 CD GLU A 3 4.171 0.075 2.655 1.00 0.00 C ATOM 42 OE1 GLU A 3 4.240 -0.991 1.995 1.00 0.00 O ATOM 43 OE2 GLU A 3 5.129 0.882 2.685 1.00 0.00 O ATOM 0 H GLU A 3 3.439 0.490 0.722 1.00 0.00 H new ATOM 0 HA GLU A 3 0.873 1.824 0.678 1.00 0.00 H new ATOM 0 HB2 GLU A 3 0.806 0.995 3.002 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.375 -0.321 1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.037 1.381 3.903 1.00 0.00 H new ATOM 0 HG3 GLU A 3 2.630 -0.315 4.078 1.00 0.00 H new ATOM 50 N LEU A 4 3.509 3.374 1.537 1.00 0.00 N ATOM 51 CA LEU A 4 4.192 4.598 1.925 1.00 0.00 C ATOM 52 C LEU A 4 3.894 5.875 1.115 1.00 0.00 C ATOM 53 O LEU A 4 3.761 5.880 -0.107 1.00 0.00 O ATOM 54 CB LEU A 4 5.709 4.285 1.866 1.00 0.00 C ATOM 55 CG LEU A 4 6.645 5.269 2.591 1.00 0.00 C ATOM 56 CD1 LEU A 4 6.582 5.095 4.111 1.00 0.00 C ATOM 57 CD2 LEU A 4 8.077 5.047 2.111 1.00 0.00 C ATOM 0 H LEU A 4 4.154 2.726 1.086 1.00 0.00 H new ATOM 0 HA LEU A 4 3.816 4.854 2.915 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.868 3.292 2.285 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.007 4.240 0.819 1.00 0.00 H new ATOM 0 HG LEU A 4 6.319 6.282 2.357 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.256 5.807 4.587 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.563 5.274 4.456 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.881 4.080 4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.744 5.742 2.622 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.380 4.024 2.332 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.131 5.217 1.036 1.00 0.00 H new ATOM 69 N GLN A 5 3.804 7.016 1.823 1.00 0.00 N ATOM 70 CA GLN A 5 3.547 8.350 1.306 1.00 0.00 C ATOM 71 C GLN A 5 4.691 9.297 1.667 1.00 0.00 C ATOM 72 O GLN A 5 5.582 8.966 2.449 1.00 0.00 O ATOM 73 CB GLN A 5 2.164 8.859 1.825 1.00 0.00 C ATOM 74 CG GLN A 5 2.090 9.597 3.200 1.00 0.00 C ATOM 75 CD GLN A 5 2.664 8.877 4.426 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.047 7.706 4.448 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.748 9.637 5.536 1.00 0.00 N ATOM 0 H GLN A 5 3.918 7.018 2.837 1.00 0.00 H new ATOM 0 HA GLN A 5 3.500 8.317 0.218 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.757 9.531 1.070 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.497 7.999 1.878 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.608 10.550 3.097 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.043 9.824 3.403 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.430 10.606 5.516 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.129 9.243 6.396 1.00 0.00 H new ATOM 86 N ASP A 6 4.690 10.514 1.096 1.00 0.00 N ATOM 87 CA ASP A 6 5.611 11.639 1.210 1.00 0.00 C ATOM 88 C ASP A 6 6.092 12.098 2.598 1.00 0.00 C ATOM 89 O ASP A 6 7.262 11.995 2.961 1.00 0.00 O ATOM 90 CB ASP A 6 4.964 12.828 0.455 1.00 0.00 C ATOM 91 CG ASP A 6 4.569 12.400 -0.948 1.00 0.00 C ATOM 92 OD1 ASP A 6 3.556 11.658 -1.059 1.00 0.00 O ATOM 93 OD2 ASP A 6 5.285 12.778 -1.904 1.00 0.00 O ATOM 0 H ASP A 6 3.933 10.755 0.456 1.00 0.00 H new ATOM 0 HA ASP A 6 6.543 11.267 0.784 1.00 0.00 H new ATOM 0 HB2 ASP A 6 4.086 13.179 0.997 1.00 0.00 H new ATOM 0 HB3 ASP A 6 5.664 13.662 0.406 1.00 0.00 H new ATOM 98 N ASP A 7 5.157 12.603 3.411 1.00 0.00 N ATOM 99 CA ASP A 7 5.229 13.129 4.781 1.00 0.00 C ATOM 100 C ASP A 7 5.589 12.148 5.932 1.00 0.00 C ATOM 101 O ASP A 7 5.373 12.411 7.113 1.00 0.00 O ATOM 102 CB ASP A 7 3.875 13.865 5.048 1.00 0.00 C ATOM 103 CG ASP A 7 2.693 13.013 4.618 1.00 0.00 C ATOM 104 OD1 ASP A 7 2.408 13.025 3.394 1.00 0.00 O ATOM 105 OD2 ASP A 7 2.132 12.272 5.458 1.00 0.00 O ATOM 0 H ASP A 7 4.196 12.660 3.075 1.00 0.00 H new ATOM 0 HA ASP A 7 6.097 13.788 4.808 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.790 14.102 6.109 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.860 14.812 4.508 1.00 0.00 H new ATOM 110 N TYR A 8 6.169 10.971 5.603 1.00 0.00 N ATOM 111 CA TYR A 8 6.571 9.909 6.535 1.00 0.00 C ATOM 112 C TYR A 8 7.806 10.152 7.447 1.00 0.00 C ATOM 113 O TYR A 8 7.789 9.965 8.657 1.00 0.00 O ATOM 114 CB TYR A 8 6.599 8.527 5.769 1.00 0.00 C ATOM 115 CG TYR A 8 7.954 8.205 5.210 1.00 0.00 C ATOM 116 CD1 TYR A 8 8.432 8.782 4.031 1.00 0.00 C ATOM 117 CD2 TYR A 8 8.782 7.337 5.934 1.00 0.00 C ATOM 118 CE1 TYR A 8 9.726 8.496 3.588 1.00 0.00 C ATOM 119 CE2 TYR A 8 10.069 7.057 5.488 1.00 0.00 C ATOM 120 CZ TYR A 8 10.551 7.633 4.315 1.00 0.00 C ATOM 121 OH TYR A 8 11.882 7.419 3.919 1.00 0.00 O ATOM 0 H TYR A 8 6.376 10.731 4.634 1.00 0.00 H new ATOM 0 HA TYR A 8 5.796 9.902 7.301 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.292 7.732 6.449 1.00 0.00 H new ATOM 0 HB3 TYR A 8 5.871 8.551 4.958 1.00 0.00 H new ATOM 0 HD1 TYR A 8 7.801 9.449 3.462 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.418 6.883 6.844 1.00 0.00 H new ATOM 0 HE1 TYR A 8 10.092 8.945 2.677 1.00 0.00 H new ATOM 0 HE2 TYR A 8 10.699 6.388 6.055 1.00 0.00 H new ATOM 0 HH TYR A 8 12.485 7.661 4.653 1.00 0.00 H new ATOM 131 N GLU A 9 8.917 10.524 6.780 1.00 0.00 N ATOM 132 CA GLU A 9 10.294 10.809 7.183 1.00 0.00 C ATOM 133 C GLU A 9 10.973 10.008 8.304 1.00 0.00 C ATOM 134 O GLU A 9 11.178 10.434 9.438 1.00 0.00 O ATOM 135 CB GLU A 9 10.644 12.281 7.023 1.00 0.00 C ATOM 136 CG GLU A 9 10.512 12.669 5.526 1.00 0.00 C ATOM 137 CD GLU A 9 11.065 14.061 5.269 1.00 0.00 C ATOM 138 OE1 GLU A 9 10.436 15.042 5.736 1.00 0.00 O ATOM 139 OE2 GLU A 9 12.136 14.138 4.615 1.00 0.00 O ATOM 0 H GLU A 9 8.842 10.650 5.771 1.00 0.00 H new ATOM 0 HA GLU A 9 10.872 10.269 6.433 1.00 0.00 H new ATOM 0 HB2 GLU A 9 9.980 12.895 7.631 1.00 0.00 H new ATOM 0 HB3 GLU A 9 11.659 12.467 7.373 1.00 0.00 H new ATOM 0 HG2 GLU A 9 11.045 11.944 4.911 1.00 0.00 H new ATOM 0 HG3 GLU A 9 9.464 12.630 5.228 1.00 0.00 H new ATOM 146 N ASP A 10 11.336 8.769 7.903 1.00 0.00 N ATOM 147 CA ASP A 10 12.004 7.662 8.576 1.00 0.00 C ATOM 148 C ASP A 10 11.347 7.037 9.812 1.00 0.00 C ATOM 149 O ASP A 10 11.970 6.425 10.675 1.00 0.00 O ATOM 150 CB ASP A 10 13.542 7.822 8.519 1.00 0.00 C ATOM 151 CG ASP A 10 13.992 7.834 7.061 1.00 0.00 C ATOM 152 OD1 ASP A 10 13.184 7.440 6.170 1.00 0.00 O ATOM 153 OD2 ASP A 10 15.152 8.232 6.817 1.00 0.00 O ATOM 0 H ASP A 10 11.126 8.495 6.943 1.00 0.00 H new ATOM 0 HA ASP A 10 11.795 6.776 7.977 1.00 0.00 H new ATOM 0 HB2 ASP A 10 13.842 8.747 9.012 1.00 0.00 H new ATOM 0 HB3 ASP A 10 14.025 7.004 9.054 1.00 0.00 H new ATOM 158 N MET A 11 10.004 7.167 9.841 1.00 0.00 N ATOM 159 CA MET A 11 9.050 6.657 10.811 1.00 0.00 C ATOM 160 C MET A 11 8.055 5.871 9.951 1.00 0.00 C ATOM 161 O MET A 11 7.380 6.425 9.083 1.00 0.00 O ATOM 162 CB MET A 11 8.349 7.806 11.588 1.00 0.00 C ATOM 163 CG MET A 11 9.313 8.580 12.512 1.00 0.00 C ATOM 164 SD MET A 11 8.554 9.978 13.394 1.00 0.00 S ATOM 165 CE MET A 11 8.440 11.063 11.940 1.00 0.00 C ATOM 0 H MET A 11 9.527 7.687 9.105 1.00 0.00 H new ATOM 0 HA MET A 11 9.520 6.046 11.582 1.00 0.00 H new ATOM 0 HB2 MET A 11 7.901 8.499 10.876 1.00 0.00 H new ATOM 0 HB3 MET A 11 7.536 7.392 12.184 1.00 0.00 H new ATOM 0 HG2 MET A 11 9.729 7.888 13.244 1.00 0.00 H new ATOM 0 HG3 MET A 11 10.147 8.952 11.916 1.00 0.00 H new ATOM 0 HE1 MET A 11 8.843 12.045 12.186 1.00 0.00 H new ATOM 0 HE2 MET A 11 9.012 10.632 11.118 1.00 0.00 H new ATOM 0 HE3 MET A 11 7.396 11.164 11.642 1.00 0.00 H new ATOM 175 N MET A 12 7.951 4.542 10.129 1.00 0.00 N ATOM 176 CA MET A 12 7.081 3.644 9.384 1.00 0.00 C ATOM 177 C MET A 12 6.220 2.766 10.300 1.00 0.00 C ATOM 178 O MET A 12 5.233 2.168 9.878 1.00 0.00 O ATOM 179 CB MET A 12 7.894 2.768 8.383 1.00 0.00 C ATOM 180 CG MET A 12 8.670 3.551 7.299 1.00 0.00 C ATOM 181 SD MET A 12 9.452 2.442 6.089 1.00 0.00 S ATOM 182 CE MET A 12 10.120 3.762 5.044 1.00 0.00 C ATOM 0 H MET A 12 8.502 4.051 10.833 1.00 0.00 H new ATOM 0 HA MET A 12 6.400 4.276 8.814 1.00 0.00 H new ATOM 0 HB2 MET A 12 8.603 2.163 8.948 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.209 2.079 7.889 1.00 0.00 H new ATOM 0 HG2 MET A 12 7.989 4.228 6.783 1.00 0.00 H new ATOM 0 HG3 MET A 12 9.434 4.167 7.773 1.00 0.00 H new ATOM 0 HE1 MET A 12 10.600 3.325 4.168 1.00 0.00 H new ATOM 0 HE2 MET A 12 9.310 4.418 4.725 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.853 4.338 5.609 1.00 0.00 H new ATOM 192 N GLU A 13 6.612 2.668 11.581 1.00 0.00 N ATOM 193 CA GLU A 13 6.021 1.914 12.678 1.00 0.00 C ATOM 194 C GLU A 13 5.284 2.808 13.678 1.00 0.00 C ATOM 195 O GLU A 13 4.062 2.758 13.817 1.00 0.00 O ATOM 196 CB GLU A 13 7.096 0.989 13.353 1.00 0.00 C ATOM 197 CG GLU A 13 8.590 1.321 13.044 1.00 0.00 C ATOM 198 CD GLU A 13 8.952 2.774 13.308 1.00 0.00 C ATOM 199 OE1 GLU A 13 8.847 3.203 14.476 1.00 0.00 O ATOM 200 OE2 GLU A 13 9.178 3.496 12.302 1.00 0.00 O ATOM 0 H GLU A 13 7.440 3.172 11.898 1.00 0.00 H new ATOM 0 HA GLU A 13 5.251 1.265 12.261 1.00 0.00 H new ATOM 0 HB2 GLU A 13 6.953 1.031 14.433 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.904 -0.039 13.045 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.230 0.679 13.649 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.798 1.086 12.000 1.00 0.00 H new ATOM 207 N GLU A 14 6.035 3.640 14.415 1.00 0.00 N ATOM 208 CA GLU A 14 5.562 4.576 15.438 1.00 0.00 C ATOM 209 C GLU A 14 4.957 5.907 14.931 1.00 0.00 C ATOM 210 O GLU A 14 5.233 6.407 13.841 1.00 0.00 O ATOM 211 CB GLU A 14 6.625 4.762 16.547 1.00 0.00 C ATOM 212 CG GLU A 14 6.074 4.434 17.962 1.00 0.00 C ATOM 213 CD GLU A 14 5.009 5.413 18.407 1.00 0.00 C ATOM 214 OE1 GLU A 14 5.348 6.497 18.931 1.00 0.00 O ATOM 215 OE2 GLU A 14 3.816 5.148 18.108 1.00 0.00 O ATOM 0 H GLU A 14 7.048 3.677 14.304 1.00 0.00 H new ATOM 0 HA GLU A 14 4.688 4.094 15.875 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.481 4.121 16.336 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.986 5.790 16.531 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.660 3.426 17.963 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.894 4.443 18.680 1.00 0.00 H new ATOM 222 N ASN A 15 4.086 6.515 15.755 1.00 0.00 N ATOM 223 CA ASN A 15 3.382 7.766 15.508 1.00 0.00 C ATOM 224 C ASN A 15 3.769 8.963 16.439 1.00 0.00 C ATOM 225 O ASN A 15 3.571 10.122 16.063 1.00 0.00 O ATOM 226 CB ASN A 15 1.846 7.521 15.434 1.00 0.00 C ATOM 227 CG ASN A 15 1.102 7.366 16.759 1.00 0.00 C ATOM 228 OD1 ASN A 15 0.078 8.025 16.948 1.00 0.00 O ATOM 229 ND2 ASN A 15 1.531 6.490 17.682 1.00 0.00 N ATOM 0 H ASN A 15 3.847 6.115 16.662 1.00 0.00 H new ATOM 0 HA ASN A 15 3.730 8.108 14.533 1.00 0.00 H new ATOM 0 HB2 ASN A 15 1.397 8.351 14.889 1.00 0.00 H new ATOM 0 HB3 ASN A 15 1.675 6.622 14.843 1.00 0.00 H new ATOM 0 HD21 ASN A 15 1.008 6.365 18.549 1.00 0.00 H new ATOM 0 HD22 ASN A 15 2.380 5.949 17.516 1.00 0.00 H new HETATM 236 N NH2 A 16 4.315 8.724 17.649 1.00 0.00 N TER 239 NH2 A 16