USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=4 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 159:sc= -0.122 (180deg=-0.654) USER MOD Single : A 1 MET N :NH3+ -145:sc= 1.16 (180deg=-2.62!) USER MOD Single : A 5 GLN : amide:sc= 1.15 K(o=1.1,f=-0.067) USER MOD Single : A 8 TYR OH : rot 145:sc= 1.29 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -172:sc= -0.468 (180deg=-0.78) USER MOD Single : A 15 ASN : amide:sc= 0.141 X(o=0.14,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.647 -3.959 4.041 1.00 0.00 N ATOM 2 CA MET A 1 10.717 -3.104 3.483 1.00 0.00 C ATOM 3 C MET A 1 10.332 -1.675 3.795 1.00 0.00 C ATOM 4 O MET A 1 10.185 -1.342 4.968 1.00 0.00 O ATOM 5 CB MET A 1 10.866 -3.444 1.971 1.00 0.00 C ATOM 6 CG MET A 1 11.387 -4.872 1.695 1.00 0.00 C ATOM 7 SD MET A 1 11.497 -5.297 -0.070 1.00 0.00 S ATOM 8 CE MET A 1 12.786 -4.096 -0.517 1.00 0.00 C ATOM 0 H1 MET A 1 10.060 -4.845 4.397 1.00 0.00 H new ATOM 0 H2 MET A 1 9.175 -3.459 4.821 1.00 0.00 H new ATOM 0 H3 MET A 1 8.952 -4.175 3.298 1.00 0.00 H new ATOM 0 HA MET A 1 11.703 -3.270 3.916 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.898 -3.321 1.485 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.546 -2.726 1.513 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.374 -4.980 2.145 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.731 -5.588 2.189 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.275 -4.413 -1.438 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.334 -3.115 -0.665 1.00 0.00 H new ATOM 0 HE3 MET A 1 13.523 -4.039 0.284 1.00 0.00 H new ATOM 20 N GLU A 2 10.163 -0.809 2.780 1.00 0.00 N ATOM 21 CA GLU A 2 9.811 0.598 2.870 1.00 0.00 C ATOM 22 C GLU A 2 8.304 0.819 2.628 1.00 0.00 C ATOM 23 O GLU A 2 7.867 1.403 1.634 1.00 0.00 O ATOM 24 CB GLU A 2 10.698 1.392 1.859 1.00 0.00 C ATOM 25 CG GLU A 2 12.237 1.129 1.975 1.00 0.00 C ATOM 26 CD GLU A 2 12.669 -0.266 1.523 1.00 0.00 C ATOM 27 OE1 GLU A 2 12.297 -0.655 0.389 1.00 0.00 O ATOM 28 OE2 GLU A 2 13.266 -1.009 2.347 1.00 0.00 O ATOM 0 H GLU A 2 10.280 -1.107 1.811 1.00 0.00 H new ATOM 0 HA GLU A 2 10.005 0.966 3.877 1.00 0.00 H new ATOM 0 HB2 GLU A 2 10.378 1.144 0.847 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.516 2.458 1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 2 12.767 1.872 1.380 1.00 0.00 H new ATOM 0 HG3 GLU A 2 12.542 1.274 3.011 1.00 0.00 H new ATOM 35 N GLU A 3 7.444 0.331 3.558 1.00 0.00 N ATOM 36 CA GLU A 3 5.976 0.403 3.541 1.00 0.00 C ATOM 37 C GLU A 3 5.345 1.742 4.007 1.00 0.00 C ATOM 38 O GLU A 3 4.380 1.765 4.770 1.00 0.00 O ATOM 39 CB GLU A 3 5.364 -0.791 4.345 1.00 0.00 C ATOM 40 CG GLU A 3 5.513 -2.201 3.700 1.00 0.00 C ATOM 41 CD GLU A 3 6.876 -2.836 3.839 1.00 0.00 C ATOM 42 OE1 GLU A 3 7.429 -2.910 4.967 1.00 0.00 O ATOM 43 OE2 GLU A 3 7.448 -3.312 2.820 1.00 0.00 O ATOM 0 H GLU A 3 7.788 -0.152 4.388 1.00 0.00 H new ATOM 0 HA GLU A 3 5.719 0.338 2.484 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.828 -0.814 5.331 1.00 0.00 H new ATOM 0 HB3 GLU A 3 4.303 -0.594 4.497 1.00 0.00 H new ATOM 0 HG2 GLU A 3 4.774 -2.866 4.146 1.00 0.00 H new ATOM 0 HG3 GLU A 3 5.273 -2.124 2.640 1.00 0.00 H new ATOM 50 N LEU A 4 5.887 2.881 3.527 1.00 0.00 N ATOM 51 CA LEU A 4 5.502 4.268 3.783 1.00 0.00 C ATOM 52 C LEU A 4 4.269 4.781 3.005 1.00 0.00 C ATOM 53 O LEU A 4 4.066 4.469 1.830 1.00 0.00 O ATOM 54 CB LEU A 4 6.730 5.124 3.351 1.00 0.00 C ATOM 55 CG LEU A 4 6.688 6.632 3.677 1.00 0.00 C ATOM 56 CD1 LEU A 4 7.117 6.891 5.118 1.00 0.00 C ATOM 57 CD2 LEU A 4 7.592 7.415 2.725 1.00 0.00 C ATOM 0 H LEU A 4 6.682 2.838 2.889 1.00 0.00 H new ATOM 0 HA LEU A 4 5.223 4.342 4.834 1.00 0.00 H new ATOM 0 HB2 LEU A 4 7.618 4.701 3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.856 5.015 2.274 1.00 0.00 H new ATOM 0 HG LEU A 4 5.659 6.969 3.551 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.079 7.961 5.322 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.444 6.368 5.798 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.135 6.530 5.265 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.548 8.476 2.972 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.618 7.061 2.825 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.255 7.267 1.699 1.00 0.00 H new ATOM 69 N GLN A 5 3.425 5.623 3.639 1.00 0.00 N ATOM 70 CA GLN A 5 2.240 6.245 3.054 1.00 0.00 C ATOM 71 C GLN A 5 2.343 7.774 3.119 1.00 0.00 C ATOM 72 O GLN A 5 3.316 8.368 3.580 1.00 0.00 O ATOM 73 CB GLN A 5 0.894 5.719 3.651 1.00 0.00 C ATOM 74 CG GLN A 5 0.584 6.094 5.126 1.00 0.00 C ATOM 75 CD GLN A 5 -0.805 5.609 5.541 1.00 0.00 C ATOM 76 OE1 GLN A 5 -1.034 4.445 5.870 1.00 0.00 O ATOM 77 NE2 GLN A 5 -1.802 6.517 5.528 1.00 0.00 N ATOM 0 H GLN A 5 3.566 5.893 4.613 1.00 0.00 H new ATOM 0 HA GLN A 5 2.218 5.947 2.006 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.079 6.089 3.029 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.889 4.632 3.569 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.336 5.654 5.781 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.646 7.175 5.250 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.610 7.481 5.255 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.748 6.240 5.791 1.00 0.00 H new ATOM 86 N ASP A 6 1.307 8.469 2.617 1.00 0.00 N ATOM 87 CA ASP A 6 1.068 9.901 2.494 1.00 0.00 C ATOM 88 C ASP A 6 1.310 10.827 3.699 1.00 0.00 C ATOM 89 O ASP A 6 2.220 11.654 3.732 1.00 0.00 O ATOM 90 CB ASP A 6 -0.387 10.061 1.983 1.00 0.00 C ATOM 91 CG ASP A 6 -0.595 9.238 0.725 1.00 0.00 C ATOM 92 OD1 ASP A 6 -0.671 7.985 0.856 1.00 0.00 O ATOM 93 OD2 ASP A 6 -0.637 9.840 -0.372 1.00 0.00 O ATOM 0 H ASP A 6 0.511 7.956 2.237 1.00 0.00 H new ATOM 0 HA ASP A 6 1.846 10.251 1.816 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -1.088 9.743 2.755 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.594 11.111 1.778 1.00 0.00 H new ATOM 98 N ASP A 7 0.463 10.680 4.726 1.00 0.00 N ATOM 99 CA ASP A 7 0.335 11.355 6.025 1.00 0.00 C ATOM 100 C ASP A 7 1.511 11.273 7.033 1.00 0.00 C ATOM 101 O ASP A 7 1.391 11.647 8.197 1.00 0.00 O ATOM 102 CB ASP A 7 -0.953 10.819 6.743 1.00 0.00 C ATOM 103 CG ASP A 7 -2.010 10.316 5.777 1.00 0.00 C ATOM 104 OD1 ASP A 7 -1.767 9.216 5.209 1.00 0.00 O ATOM 105 OD2 ASP A 7 -3.042 10.993 5.596 1.00 0.00 O ATOM 0 H ASP A 7 -0.265 9.969 4.649 1.00 0.00 H new ATOM 0 HA ASP A 7 0.305 12.409 5.749 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.674 10.011 7.420 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.378 11.615 7.355 1.00 0.00 H new ATOM 110 N TYR A 8 2.675 10.748 6.598 1.00 0.00 N ATOM 111 CA TYR A 8 3.906 10.524 7.364 1.00 0.00 C ATOM 112 C TYR A 8 4.697 11.715 7.977 1.00 0.00 C ATOM 113 O TYR A 8 5.103 11.728 9.134 1.00 0.00 O ATOM 114 CB TYR A 8 4.820 9.529 6.546 1.00 0.00 C ATOM 115 CG TYR A 8 5.875 10.211 5.730 1.00 0.00 C ATOM 116 CD1 TYR A 8 5.633 10.773 4.475 1.00 0.00 C ATOM 117 CD2 TYR A 8 7.143 10.331 6.306 1.00 0.00 C ATOM 118 CE1 TYR A 8 6.660 11.455 3.814 1.00 0.00 C ATOM 119 CE2 TYR A 8 8.157 11.008 5.645 1.00 0.00 C ATOM 120 CZ TYR A 8 7.927 11.577 4.396 1.00 0.00 C ATOM 121 OH TYR A 8 8.927 12.355 3.790 1.00 0.00 O ATOM 0 H TYR A 8 2.781 10.449 5.629 1.00 0.00 H new ATOM 0 HA TYR A 8 3.545 10.105 8.303 1.00 0.00 H new ATOM 0 HB2 TYR A 8 5.300 8.838 7.239 1.00 0.00 H new ATOM 0 HB3 TYR A 8 4.191 8.933 5.885 1.00 0.00 H new ATOM 0 HD1 TYR A 8 4.659 10.682 4.017 1.00 0.00 H new ATOM 0 HD2 TYR A 8 7.335 9.893 7.274 1.00 0.00 H new ATOM 0 HE1 TYR A 8 6.473 11.892 2.844 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.131 11.094 6.103 1.00 0.00 H new ATOM 0 HH TYR A 8 9.466 12.791 4.482 1.00 0.00 H new ATOM 131 N GLU A 9 4.993 12.703 7.106 1.00 0.00 N ATOM 132 CA GLU A 9 5.767 13.949 7.221 1.00 0.00 C ATOM 133 C GLU A 9 6.955 14.045 8.195 1.00 0.00 C ATOM 134 O GLU A 9 6.972 14.735 9.211 1.00 0.00 O ATOM 135 CB GLU A 9 4.914 15.186 6.977 1.00 0.00 C ATOM 136 CG GLU A 9 4.378 15.146 5.522 1.00 0.00 C ATOM 137 CD GLU A 9 3.717 16.462 5.144 1.00 0.00 C ATOM 138 OE1 GLU A 9 2.610 16.737 5.668 1.00 0.00 O ATOM 139 OE2 GLU A 9 4.336 17.201 4.337 1.00 0.00 O ATOM 0 H GLU A 9 4.633 12.625 6.155 1.00 0.00 H new ATOM 0 HA GLU A 9 6.446 13.888 6.370 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.085 15.218 7.684 1.00 0.00 H new ATOM 0 HB3 GLU A 9 5.504 16.089 7.137 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.198 14.937 4.835 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.660 14.332 5.418 1.00 0.00 H new ATOM 146 N ASP A 10 7.990 13.268 7.805 1.00 0.00 N ATOM 147 CA ASP A 10 9.310 13.019 8.375 1.00 0.00 C ATOM 148 C ASP A 10 9.374 12.210 9.680 1.00 0.00 C ATOM 149 O ASP A 10 10.381 12.108 10.375 1.00 0.00 O ATOM 150 CB ASP A 10 10.271 14.207 8.136 1.00 0.00 C ATOM 151 CG ASP A 10 10.458 14.413 6.634 1.00 0.00 C ATOM 152 OD1 ASP A 10 10.090 13.499 5.838 1.00 0.00 O ATOM 153 OD2 ASP A 10 10.987 15.483 6.262 1.00 0.00 O ATOM 0 H ASP A 10 7.888 12.723 6.949 1.00 0.00 H new ATOM 0 HA ASP A 10 9.775 12.226 7.790 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.869 15.112 8.591 1.00 0.00 H new ATOM 0 HB3 ASP A 10 11.233 14.012 8.610 1.00 0.00 H new ATOM 158 N MET A 11 8.246 11.539 9.998 1.00 0.00 N ATOM 159 CA MET A 11 8.046 10.658 11.146 1.00 0.00 C ATOM 160 C MET A 11 7.523 9.323 10.604 1.00 0.00 C ATOM 161 O MET A 11 6.390 8.918 10.823 1.00 0.00 O ATOM 162 CB MET A 11 7.102 11.308 12.194 1.00 0.00 C ATOM 163 CG MET A 11 7.006 10.528 13.524 1.00 0.00 C ATOM 164 SD MET A 11 6.109 11.410 14.832 1.00 0.00 S ATOM 165 CE MET A 11 6.262 10.037 16.010 1.00 0.00 C ATOM 0 H MET A 11 7.408 11.609 9.421 1.00 0.00 H new ATOM 0 HA MET A 11 8.980 10.485 11.680 1.00 0.00 H new ATOM 0 HB2 MET A 11 7.450 12.320 12.403 1.00 0.00 H new ATOM 0 HB3 MET A 11 6.104 11.396 11.764 1.00 0.00 H new ATOM 0 HG2 MET A 11 6.513 9.574 13.339 1.00 0.00 H new ATOM 0 HG3 MET A 11 8.013 10.304 13.876 1.00 0.00 H new ATOM 0 HE1 MET A 11 5.779 10.308 16.949 1.00 0.00 H new ATOM 0 HE2 MET A 11 5.783 9.149 15.598 1.00 0.00 H new ATOM 0 HE3 MET A 11 7.316 9.829 16.191 1.00 0.00 H new ATOM 175 N MET A 12 8.384 8.614 9.836 1.00 0.00 N ATOM 176 CA MET A 12 8.164 7.335 9.151 1.00 0.00 C ATOM 177 C MET A 12 7.748 6.074 9.937 1.00 0.00 C ATOM 178 O MET A 12 8.250 5.780 11.022 1.00 0.00 O ATOM 179 CB MET A 12 9.435 7.009 8.311 1.00 0.00 C ATOM 180 CG MET A 12 9.801 8.128 7.318 1.00 0.00 C ATOM 181 SD MET A 12 11.117 7.684 6.153 1.00 0.00 S ATOM 182 CE MET A 12 10.532 8.837 4.877 1.00 0.00 C ATOM 0 H MET A 12 9.329 8.959 9.671 1.00 0.00 H new ATOM 0 HA MET A 12 7.257 7.537 8.581 1.00 0.00 H new ATOM 0 HB2 MET A 12 10.275 6.838 8.984 1.00 0.00 H new ATOM 0 HB3 MET A 12 9.273 6.081 7.762 1.00 0.00 H new ATOM 0 HG2 MET A 12 8.910 8.404 6.754 1.00 0.00 H new ATOM 0 HG3 MET A 12 10.110 9.010 7.879 1.00 0.00 H new ATOM 0 HE1 MET A 12 11.092 8.675 3.956 1.00 0.00 H new ATOM 0 HE2 MET A 12 9.472 8.667 4.691 1.00 0.00 H new ATOM 0 HE3 MET A 12 10.681 9.862 5.217 1.00 0.00 H new ATOM 192 N GLU A 13 6.795 5.312 9.352 1.00 0.00 N ATOM 193 CA GLU A 13 6.129 4.072 9.738 1.00 0.00 C ATOM 194 C GLU A 13 7.008 2.881 10.139 1.00 0.00 C ATOM 195 O GLU A 13 6.760 2.197 11.135 1.00 0.00 O ATOM 196 CB GLU A 13 5.144 3.634 8.602 1.00 0.00 C ATOM 197 CG GLU A 13 3.936 4.585 8.336 1.00 0.00 C ATOM 198 CD GLU A 13 4.234 5.800 7.463 1.00 0.00 C ATOM 199 OE1 GLU A 13 4.987 6.689 7.920 1.00 0.00 O ATOM 200 OE2 GLU A 13 3.689 5.880 6.337 1.00 0.00 O ATOM 0 H GLU A 13 6.426 5.617 8.451 1.00 0.00 H new ATOM 0 HA GLU A 13 5.619 4.335 10.665 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.711 3.533 7.677 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.755 2.646 8.847 1.00 0.00 H new ATOM 0 HG2 GLU A 13 3.139 4.009 7.866 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.553 4.934 9.295 1.00 0.00 H new ATOM 207 N GLU A 14 8.062 2.609 9.354 1.00 0.00 N ATOM 208 CA GLU A 14 9.089 1.560 9.424 1.00 0.00 C ATOM 209 C GLU A 14 10.000 1.444 10.676 1.00 0.00 C ATOM 210 O GLU A 14 11.210 1.230 10.608 1.00 0.00 O ATOM 211 CB GLU A 14 9.932 1.581 8.139 1.00 0.00 C ATOM 212 CG GLU A 14 9.056 1.526 6.861 1.00 0.00 C ATOM 213 CD GLU A 14 8.831 2.890 6.220 1.00 0.00 C ATOM 214 OE1 GLU A 14 8.363 3.807 6.939 1.00 0.00 O ATOM 215 OE2 GLU A 14 9.124 3.021 5.009 1.00 0.00 O ATOM 0 H GLU A 14 8.236 3.204 8.544 1.00 0.00 H new ATOM 0 HA GLU A 14 8.486 0.658 9.531 1.00 0.00 H new ATOM 0 HB2 GLU A 14 10.541 2.485 8.121 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.618 0.734 8.143 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.528 0.865 6.134 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.090 1.087 7.111 1.00 0.00 H new ATOM 222 N ASN A 15 9.423 1.571 11.884 1.00 0.00 N ATOM 223 CA ASN A 15 10.093 1.497 13.182 1.00 0.00 C ATOM 224 C ASN A 15 10.471 0.046 13.638 1.00 0.00 C ATOM 225 O ASN A 15 9.911 -0.517 14.579 1.00 0.00 O ATOM 226 CB ASN A 15 9.204 2.149 14.276 1.00 0.00 C ATOM 227 CG ASN A 15 9.076 3.643 14.019 1.00 0.00 C ATOM 228 OD1 ASN A 15 9.912 4.432 14.454 1.00 0.00 O ATOM 229 ND2 ASN A 15 8.025 4.057 13.285 1.00 0.00 N ATOM 0 H ASN A 15 8.421 1.737 11.979 1.00 0.00 H new ATOM 0 HA ASN A 15 11.031 2.038 13.054 1.00 0.00 H new ATOM 0 HB2 ASN A 15 8.217 1.686 14.278 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.639 1.977 15.260 1.00 0.00 H new ATOM 0 HD21 ASN A 15 7.907 5.049 13.077 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.347 3.379 12.937 1.00 0.00 H new HETATM 236 N NH2 A 16 11.461 -0.579 12.964 1.00 0.00 N TER 239 NH2 A 16