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 165:sc= 0 (180deg=-0.183) USER MOD Single : A 1 MET N :NH3+ -136:sc= 0.917 (180deg=-1!) USER MOD Single : A 5 GLN : amide:sc= -0.387! X(o=-0.39!,f=-0.23) USER MOD Single : A 8 TYR OH : rot 152:sc= 1.21 USER MOD Single : A 11 MET CE :methyl 171:sc= 0 (180deg=-0.0139) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0.788 K(o=0.79,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 20.265 12.619 0.888 1.00 0.00 N ATOM 2 CA MET A 1 19.334 13.455 0.084 1.00 0.00 C ATOM 3 C MET A 1 17.895 13.172 0.488 1.00 0.00 C ATOM 4 O MET A 1 17.349 13.904 1.301 1.00 0.00 O ATOM 5 CB MET A 1 19.608 13.234 -1.438 1.00 0.00 C ATOM 6 CG MET A 1 20.881 13.933 -1.981 1.00 0.00 C ATOM 7 SD MET A 1 22.476 13.431 -1.257 1.00 0.00 S ATOM 8 CE MET A 1 22.521 11.749 -1.943 1.00 0.00 C ATOM 0 H1 MET A 1 21.066 13.200 1.207 1.00 0.00 H new ATOM 0 H2 MET A 1 19.763 12.238 1.715 1.00 0.00 H new ATOM 0 H3 MET A 1 20.618 11.833 0.305 1.00 0.00 H new ATOM 0 HA MET A 1 19.506 14.513 0.284 1.00 0.00 H new ATOM 0 HB2 MET A 1 19.691 12.163 -1.625 1.00 0.00 H new ATOM 0 HB3 MET A 1 18.747 13.591 -2.003 1.00 0.00 H new ATOM 0 HG2 MET A 1 20.929 13.761 -3.056 1.00 0.00 H new ATOM 0 HG3 MET A 1 20.766 15.007 -1.834 1.00 0.00 H new ATOM 0 HE1 MET A 1 23.529 11.345 -1.850 1.00 0.00 H new ATOM 0 HE2 MET A 1 21.824 11.114 -1.396 1.00 0.00 H new ATOM 0 HE3 MET A 1 22.237 11.777 -2.995 1.00 0.00 H new ATOM 20 N GLU A 2 17.280 12.096 -0.045 1.00 0.00 N ATOM 21 CA GLU A 2 15.920 11.653 0.263 1.00 0.00 C ATOM 22 C GLU A 2 15.850 10.174 -0.114 1.00 0.00 C ATOM 23 O GLU A 2 15.073 9.697 -0.937 1.00 0.00 O ATOM 24 CB GLU A 2 14.770 12.491 -0.364 1.00 0.00 C ATOM 25 CG GLU A 2 13.376 12.157 0.251 1.00 0.00 C ATOM 26 CD GLU A 2 12.218 12.982 -0.310 1.00 0.00 C ATOM 27 OE1 GLU A 2 12.455 13.843 -1.192 1.00 0.00 O ATOM 28 OE2 GLU A 2 11.076 12.736 0.159 1.00 0.00 O ATOM 0 H GLU A 2 17.742 11.494 -0.727 1.00 0.00 H new ATOM 0 HA GLU A 2 15.742 11.809 1.327 1.00 0.00 H new ATOM 0 HB2 GLU A 2 14.980 13.551 -0.223 1.00 0.00 H new ATOM 0 HB3 GLU A 2 14.740 12.312 -1.439 1.00 0.00 H new ATOM 0 HG2 GLU A 2 13.165 11.100 0.087 1.00 0.00 H new ATOM 0 HG3 GLU A 2 13.424 12.309 1.329 1.00 0.00 H new ATOM 35 N GLU A 3 16.728 9.366 0.507 1.00 0.00 N ATOM 36 CA GLU A 3 16.888 7.924 0.320 1.00 0.00 C ATOM 37 C GLU A 3 15.981 7.111 1.261 1.00 0.00 C ATOM 38 O GLU A 3 16.397 6.374 2.150 1.00 0.00 O ATOM 39 CB GLU A 3 18.402 7.540 0.361 1.00 0.00 C ATOM 40 CG GLU A 3 19.284 8.227 1.449 1.00 0.00 C ATOM 41 CD GLU A 3 19.522 9.706 1.218 1.00 0.00 C ATOM 42 OE1 GLU A 3 20.029 10.127 0.144 1.00 0.00 O ATOM 43 OE2 GLU A 3 19.141 10.528 2.089 1.00 0.00 O ATOM 0 H GLU A 3 17.384 9.733 1.196 1.00 0.00 H new ATOM 0 HA GLU A 3 16.537 7.649 -0.674 1.00 0.00 H new ATOM 0 HB2 GLU A 3 18.473 6.461 0.501 1.00 0.00 H new ATOM 0 HB3 GLU A 3 18.834 7.764 -0.614 1.00 0.00 H new ATOM 0 HG2 GLU A 3 18.809 8.095 2.421 1.00 0.00 H new ATOM 0 HG3 GLU A 3 20.247 7.719 1.493 1.00 0.00 H new ATOM 50 N LEU A 4 14.657 7.278 1.051 1.00 0.00 N ATOM 51 CA LEU A 4 13.556 6.669 1.774 1.00 0.00 C ATOM 52 C LEU A 4 12.925 5.452 1.094 1.00 0.00 C ATOM 53 O LEU A 4 13.028 5.225 -0.108 1.00 0.00 O ATOM 54 CB LEU A 4 12.460 7.758 1.983 1.00 0.00 C ATOM 55 CG LEU A 4 12.540 8.491 3.331 1.00 0.00 C ATOM 56 CD1 LEU A 4 12.276 7.541 4.496 1.00 0.00 C ATOM 57 CD2 LEU A 4 13.848 9.231 3.594 1.00 0.00 C ATOM 0 H LEU A 4 14.321 7.893 0.310 1.00 0.00 H new ATOM 0 HA LEU A 4 13.969 6.295 2.711 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.536 8.491 1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.479 7.290 1.896 1.00 0.00 H new ATOM 0 HG LEU A 4 11.760 9.249 3.259 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.340 8.090 5.435 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.280 7.109 4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.019 6.744 4.491 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.803 9.714 4.570 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.676 8.523 3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.001 9.986 2.822 1.00 0.00 H new ATOM 69 N GLN A 5 12.212 4.650 1.905 1.00 0.00 N ATOM 70 CA GLN A 5 11.493 3.445 1.494 1.00 0.00 C ATOM 71 C GLN A 5 10.024 3.472 1.936 1.00 0.00 C ATOM 72 O GLN A 5 9.160 2.842 1.330 1.00 0.00 O ATOM 73 CB GLN A 5 12.216 2.140 1.959 1.00 0.00 C ATOM 74 CG GLN A 5 12.389 1.921 3.490 1.00 0.00 C ATOM 75 CD GLN A 5 13.465 2.821 4.105 1.00 0.00 C ATOM 76 OE1 GLN A 5 14.642 2.723 3.760 1.00 0.00 O ATOM 77 NE2 GLN A 5 13.078 3.717 5.029 1.00 0.00 N ATOM 0 H GLN A 5 12.121 4.837 2.904 1.00 0.00 H new ATOM 0 HA GLN A 5 11.497 3.437 0.404 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.665 1.289 1.558 1.00 0.00 H new ATOM 0 HB3 GLN A 5 13.206 2.123 1.503 1.00 0.00 H new ATOM 0 HG2 GLN A 5 11.438 2.109 3.988 1.00 0.00 H new ATOM 0 HG3 GLN A 5 12.646 0.878 3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 5 12.096 3.780 5.299 1.00 0.00 H new ATOM 0 HE22 GLN A 5 13.766 4.334 5.460 1.00 0.00 H new ATOM 86 N ASP A 6 9.723 4.200 3.026 1.00 0.00 N ATOM 87 CA ASP A 6 8.431 4.377 3.665 1.00 0.00 C ATOM 88 C ASP A 6 7.945 5.844 3.624 1.00 0.00 C ATOM 89 O ASP A 6 8.586 6.759 3.101 1.00 0.00 O ATOM 90 CB ASP A 6 8.552 3.806 5.120 1.00 0.00 C ATOM 91 CG ASP A 6 9.912 4.102 5.729 1.00 0.00 C ATOM 92 OD1 ASP A 6 10.323 5.286 5.716 1.00 0.00 O ATOM 93 OD2 ASP A 6 10.630 3.144 6.098 1.00 0.00 O ATOM 0 H ASP A 6 10.450 4.721 3.516 1.00 0.00 H new ATOM 0 HA ASP A 6 7.661 3.831 3.120 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.771 4.238 5.746 1.00 0.00 H new ATOM 0 HB3 ASP A 6 8.388 2.729 5.103 1.00 0.00 H new ATOM 98 N ASP A 7 6.759 6.100 4.209 1.00 0.00 N ATOM 99 CA ASP A 7 6.022 7.348 4.352 1.00 0.00 C ATOM 100 C ASP A 7 6.316 8.091 5.681 1.00 0.00 C ATOM 101 O ASP A 7 5.461 8.704 6.313 1.00 0.00 O ATOM 102 CB ASP A 7 4.508 7.036 4.105 1.00 0.00 C ATOM 103 CG ASP A 7 4.005 5.691 4.633 1.00 0.00 C ATOM 104 OD1 ASP A 7 4.683 5.057 5.484 1.00 0.00 O ATOM 105 OD2 ASP A 7 2.950 5.256 4.114 1.00 0.00 O ATOM 0 H ASP A 7 6.241 5.335 4.642 1.00 0.00 H new ATOM 0 HA ASP A 7 6.360 8.066 3.604 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.915 7.828 4.562 1.00 0.00 H new ATOM 0 HB3 ASP A 7 4.320 7.076 3.032 1.00 0.00 H new ATOM 110 N TYR A 8 7.595 8.039 6.126 1.00 0.00 N ATOM 111 CA TYR A 8 8.222 8.601 7.328 1.00 0.00 C ATOM 112 C TYR A 8 7.874 10.010 7.904 1.00 0.00 C ATOM 113 O TYR A 8 7.548 10.189 9.068 1.00 0.00 O ATOM 114 CB TYR A 8 9.779 8.349 7.210 1.00 0.00 C ATOM 115 CG TYR A 8 10.542 9.542 6.707 1.00 0.00 C ATOM 116 CD1 TYR A 8 10.360 10.042 5.409 1.00 0.00 C ATOM 117 CD2 TYR A 8 11.402 10.205 7.579 1.00 0.00 C ATOM 118 CE1 TYR A 8 11.033 11.199 5.007 1.00 0.00 C ATOM 119 CE2 TYR A 8 12.073 11.356 7.175 1.00 0.00 C ATOM 120 CZ TYR A 8 11.892 11.861 5.888 1.00 0.00 C ATOM 121 OH TYR A 8 12.490 13.074 5.512 1.00 0.00 O ATOM 0 H TYR A 8 8.291 7.537 5.575 1.00 0.00 H new ATOM 0 HA TYR A 8 7.715 8.055 8.124 1.00 0.00 H new ATOM 0 HB2 TYR A 8 10.168 8.064 8.188 1.00 0.00 H new ATOM 0 HB3 TYR A 8 9.953 7.507 6.540 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.701 9.533 4.721 1.00 0.00 H new ATOM 0 HD2 TYR A 8 11.550 9.823 8.578 1.00 0.00 H new ATOM 0 HE1 TYR A 8 10.888 11.584 4.008 1.00 0.00 H new ATOM 0 HE2 TYR A 8 12.737 11.860 7.862 1.00 0.00 H new ATOM 0 HH TYR A 8 12.669 13.612 6.311 1.00 0.00 H new ATOM 131 N GLU A 9 8.045 11.034 7.044 1.00 0.00 N ATOM 132 CA GLU A 9 7.915 12.488 7.164 1.00 0.00 C ATOM 133 C GLU A 9 8.445 13.195 8.421 1.00 0.00 C ATOM 134 O GLU A 9 7.746 13.815 9.215 1.00 0.00 O ATOM 135 CB GLU A 9 6.700 13.038 6.425 1.00 0.00 C ATOM 136 CG GLU A 9 6.850 12.706 4.914 1.00 0.00 C ATOM 137 CD GLU A 9 5.794 13.376 4.049 1.00 0.00 C ATOM 138 OE1 GLU A 9 5.746 14.631 4.061 1.00 0.00 O ATOM 139 OE2 GLU A 9 5.067 12.632 3.347 1.00 0.00 O ATOM 0 H GLU A 9 8.325 10.809 6.089 1.00 0.00 H new ATOM 0 HA GLU A 9 8.750 12.883 6.586 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.785 12.598 6.821 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.624 14.116 6.570 1.00 0.00 H new ATOM 0 HG2 GLU A 9 7.839 13.017 4.576 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.791 11.626 4.778 1.00 0.00 H new ATOM 146 N ASP A 10 9.786 13.060 8.542 1.00 0.00 N ATOM 147 CA ASP A 10 10.740 13.545 9.532 1.00 0.00 C ATOM 148 C ASP A 10 10.909 12.724 10.817 1.00 0.00 C ATOM 149 O ASP A 10 11.721 13.012 11.694 1.00 0.00 O ATOM 150 CB ASP A 10 10.870 15.080 9.552 1.00 0.00 C ATOM 151 CG ASP A 10 11.361 15.588 8.197 1.00 0.00 C ATOM 152 OD1 ASP A 10 11.849 14.761 7.373 1.00 0.00 O ATOM 153 OD2 ASP A 10 11.270 16.817 7.977 1.00 0.00 O ATOM 0 H ASP A 10 10.284 12.524 7.831 1.00 0.00 H new ATOM 0 HA ASP A 10 11.728 13.269 9.164 1.00 0.00 H new ATOM 0 HB2 ASP A 10 9.906 15.530 9.789 1.00 0.00 H new ATOM 0 HB3 ASP A 10 11.565 15.383 10.335 1.00 0.00 H new ATOM 158 N MET A 11 10.165 11.604 10.930 1.00 0.00 N ATOM 159 CA MET A 11 10.225 10.663 12.048 1.00 0.00 C ATOM 160 C MET A 11 10.392 9.235 11.509 1.00 0.00 C ATOM 161 O MET A 11 9.461 8.561 11.086 1.00 0.00 O ATOM 162 CB MET A 11 9.049 10.808 13.062 1.00 0.00 C ATOM 163 CG MET A 11 7.624 10.850 12.470 1.00 0.00 C ATOM 164 SD MET A 11 6.990 12.534 12.204 1.00 0.00 S ATOM 165 CE MET A 11 5.510 11.991 11.308 1.00 0.00 C ATOM 0 H MET A 11 9.487 11.329 10.219 1.00 0.00 H new ATOM 0 HA MET A 11 11.104 10.911 12.644 1.00 0.00 H new ATOM 0 HB2 MET A 11 9.101 9.976 13.765 1.00 0.00 H new ATOM 0 HB3 MET A 11 9.206 11.721 13.637 1.00 0.00 H new ATOM 0 HG2 MET A 11 7.619 10.316 11.520 1.00 0.00 H new ATOM 0 HG3 MET A 11 6.947 10.318 13.138 1.00 0.00 H new ATOM 0 HE1 MET A 11 4.843 12.840 11.158 1.00 0.00 H new ATOM 0 HE2 MET A 11 5.800 11.582 10.340 1.00 0.00 H new ATOM 0 HE3 MET A 11 4.995 11.224 11.887 1.00 0.00 H new ATOM 175 N MET A 12 11.638 8.696 11.491 1.00 0.00 N ATOM 176 CA MET A 12 11.985 7.358 11.006 1.00 0.00 C ATOM 177 C MET A 12 11.720 6.201 11.994 1.00 0.00 C ATOM 178 O MET A 12 12.638 5.616 12.560 1.00 0.00 O ATOM 179 CB MET A 12 13.468 7.334 10.535 1.00 0.00 C ATOM 180 CG MET A 12 13.766 8.297 9.370 1.00 0.00 C ATOM 181 SD MET A 12 15.478 8.212 8.777 1.00 0.00 S ATOM 182 CE MET A 12 15.212 9.377 7.410 1.00 0.00 C ATOM 0 H MET A 12 12.451 9.210 11.829 1.00 0.00 H new ATOM 0 HA MET A 12 11.306 7.173 10.173 1.00 0.00 H new ATOM 0 HB2 MET A 12 14.111 7.588 11.378 1.00 0.00 H new ATOM 0 HB3 MET A 12 13.727 6.320 10.231 1.00 0.00 H new ATOM 0 HG2 MET A 12 13.092 8.073 8.543 1.00 0.00 H new ATOM 0 HG3 MET A 12 13.551 9.317 9.689 1.00 0.00 H new ATOM 0 HE1 MET A 12 16.143 9.511 6.859 1.00 0.00 H new ATOM 0 HE2 MET A 12 14.448 8.983 6.740 1.00 0.00 H new ATOM 0 HE3 MET A 12 14.885 10.337 7.809 1.00 0.00 H new ATOM 192 N GLU A 13 10.438 5.845 12.219 1.00 0.00 N ATOM 193 CA GLU A 13 10.007 4.779 13.117 1.00 0.00 C ATOM 194 C GLU A 13 9.117 3.773 12.386 1.00 0.00 C ATOM 195 O GLU A 13 8.261 4.139 11.585 1.00 0.00 O ATOM 196 CB GLU A 13 9.221 5.363 14.325 1.00 0.00 C ATOM 197 CG GLU A 13 8.924 4.346 15.465 1.00 0.00 C ATOM 198 CD GLU A 13 7.836 4.847 16.406 1.00 0.00 C ATOM 199 OE1 GLU A 13 8.054 5.897 17.054 1.00 0.00 O ATOM 200 OE2 GLU A 13 6.778 4.167 16.465 1.00 0.00 O ATOM 0 H GLU A 13 9.657 6.314 11.760 1.00 0.00 H new ATOM 0 HA GLU A 13 10.903 4.272 13.475 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.787 6.197 14.740 1.00 0.00 H new ATOM 0 HB3 GLU A 13 8.276 5.768 13.964 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.618 3.394 15.031 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.836 4.160 16.032 1.00 0.00 H new ATOM 207 N GLU A 14 9.285 2.467 12.679 1.00 0.00 N ATOM 208 CA GLU A 14 8.500 1.381 12.117 1.00 0.00 C ATOM 209 C GLU A 14 8.289 0.337 13.201 1.00 0.00 C ATOM 210 O GLU A 14 9.181 0.016 13.985 1.00 0.00 O ATOM 211 CB GLU A 14 8.958 0.847 10.746 1.00 0.00 C ATOM 212 CG GLU A 14 7.797 0.889 9.704 1.00 0.00 C ATOM 213 CD GLU A 14 6.634 -0.043 10.012 1.00 0.00 C ATOM 214 OE1 GLU A 14 5.824 0.289 10.923 1.00 0.00 O ATOM 215 OE2 GLU A 14 6.559 -1.136 9.409 1.00 0.00 O ATOM 0 H GLU A 14 9.996 2.143 13.335 1.00 0.00 H new ATOM 0 HA GLU A 14 7.528 1.779 11.824 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.796 1.442 10.383 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.316 -0.177 10.853 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.420 1.910 9.641 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.198 0.636 8.723 1.00 0.00 H new ATOM 222 N ASN A 15 7.068 -0.200 13.237 1.00 0.00 N ATOM 223 CA ASN A 15 6.546 -1.213 14.134 1.00 0.00 C ATOM 224 C ASN A 15 6.113 -2.476 13.317 1.00 0.00 C ATOM 225 O ASN A 15 6.121 -3.599 13.826 1.00 0.00 O ATOM 226 CB ASN A 15 5.324 -0.667 14.924 1.00 0.00 C ATOM 227 CG ASN A 15 5.731 0.380 15.959 1.00 0.00 C ATOM 228 OD1 ASN A 15 5.843 0.048 17.139 1.00 0.00 O ATOM 229 ND2 ASN A 15 5.905 1.648 15.535 1.00 0.00 N ATOM 0 H ASN A 15 6.356 0.098 12.570 1.00 0.00 H new ATOM 0 HA ASN A 15 7.331 -1.484 14.840 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.609 -0.229 14.228 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.818 -1.493 15.424 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.140 2.382 16.204 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.801 1.874 14.546 1.00 0.00 H new HETATM 236 N NH2 A 16 5.703 -2.289 12.042 1.00 0.00 N TER 239 NH2 A 16