USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 hydrogens (0 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 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.175 X(o=-0.17,f=-0.6) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= 0.268 K(o=0.27,f=-3.2!) USER MOD Single : A 9 HIS : no HE2:sc= 0.287 K(o=0.29,f=-1.2) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 3.095 -1.033 -0.692 1.00 0.00 N ATOM 28 CA TYR A 2 1.844 -1.282 0.002 1.00 0.00 C ATOM 29 C TYR A 2 1.497 -0.347 1.150 1.00 0.00 C ATOM 30 O TYR A 2 2.018 -0.484 2.257 1.00 0.00 O ATOM 31 CB TYR A 2 1.657 -2.753 0.360 1.00 0.00 C ATOM 32 CG TYR A 2 1.263 -3.612 -0.824 1.00 0.00 C ATOM 33 CD1 TYR A 2 2.128 -4.609 -1.292 1.00 0.00 C ATOM 34 CD2 TYR A 2 0.026 -3.401 -1.451 1.00 0.00 C ATOM 35 CE1 TYR A 2 1.762 -5.396 -2.397 1.00 0.00 C ATOM 36 CE2 TYR A 2 -0.345 -4.180 -2.555 1.00 0.00 C ATOM 37 CZ TYR A 2 0.522 -5.181 -3.032 1.00 0.00 C ATOM 38 OH TYR A 2 0.166 -5.938 -4.107 1.00 0.00 O ATOM 0 HA TYR A 2 1.096 -1.021 -0.747 1.00 0.00 H new ATOM 0 HB2 TYR A 2 2.584 -3.137 0.786 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.892 -2.838 1.132 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.077 -4.773 -0.803 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -0.642 -2.637 -1.082 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.429 -6.164 -2.759 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -1.296 -4.013 -3.040 1.00 0.00 H new ATOM 0 HH TYR A 2 -0.719 -5.661 -4.424 1.00 0.00 H new ATOM 48 N HIS A 3 0.608 0.607 0.874 1.00 0.00 N ATOM 49 CA HIS A 3 0.118 1.543 1.871 1.00 0.00 C ATOM 50 C HIS A 3 -0.957 0.911 2.753 1.00 0.00 C ATOM 51 O HIS A 3 -1.226 1.401 3.848 1.00 0.00 O ATOM 52 CB HIS A 3 -0.411 2.769 1.136 1.00 0.00 C ATOM 53 CG HIS A 3 -1.543 2.475 0.188 1.00 0.00 C ATOM 54 ND1 HIS A 3 -2.864 2.211 0.561 1.00 0.00 N ATOM 55 CD2 HIS A 3 -1.445 2.453 -1.174 1.00 0.00 C ATOM 56 CE1 HIS A 3 -3.527 2.023 -0.592 1.00 0.00 C ATOM 57 NE2 HIS A 3 -2.703 2.161 -1.647 1.00 0.00 N ATOM 0 H HIS A 3 0.209 0.748 -0.054 1.00 0.00 H new ATOM 0 HA HIS A 3 0.928 1.831 2.542 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -0.746 3.503 1.869 1.00 0.00 H new ATOM 0 HB3 HIS A 3 0.406 3.226 0.578 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -0.557 2.630 -1.762 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -4.580 1.792 -0.663 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -2.966 2.066 -2.628 1.00 0.00 H new ATOM 65 N ARG A 4 -1.569 -0.175 2.274 1.00 0.00 N ATOM 66 CA ARG A 4 -2.564 -0.932 3.023 1.00 0.00 C ATOM 67 C ARG A 4 -1.895 -1.961 3.935 1.00 0.00 C ATOM 68 O ARG A 4 -2.462 -3.024 4.177 1.00 0.00 O ATOM 69 CB ARG A 4 -3.566 -1.597 2.076 1.00 0.00 C ATOM 70 CG ARG A 4 -2.889 -2.594 1.133 1.00 0.00 C ATOM 71 CD ARG A 4 -3.943 -3.500 0.492 1.00 0.00 C ATOM 72 NE ARG A 4 -4.874 -2.731 -0.346 1.00 0.00 N ATOM 73 CZ ARG A 4 -6.208 -2.754 -0.236 1.00 0.00 C ATOM 74 NH1 ARG A 4 -6.816 -3.516 0.668 1.00 0.00 N ATOM 75 NH2 ARG A 4 -6.951 -2.003 -1.041 1.00 0.00 N ATOM 0 H ARG A 4 -1.383 -0.554 1.345 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.114 -0.237 3.657 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -4.330 -2.111 2.659 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -4.074 -0.831 1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.337 -2.060 0.360 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.166 -3.195 1.683 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.451 -4.262 -0.113 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.499 -4.022 1.271 1.00 0.00 H new ATOM 0 HE ARG A 4 -4.472 -2.133 -1.068 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -6.265 -4.100 1.297 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.834 -3.517 0.733 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.505 -1.410 -1.741 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -7.968 -2.019 -0.959 1.00 0.00 H new ATOM 89 N LEU A 5 -0.694 -1.662 4.439 1.00 0.00 N ATOM 90 CA LEU A 5 0.061 -2.606 5.253 1.00 0.00 C ATOM 91 C LEU A 5 -0.740 -3.089 6.463 1.00 0.00 C ATOM 92 O LEU A 5 -0.528 -4.201 6.934 1.00 0.00 O ATOM 93 CB LEU A 5 1.371 -1.930 5.681 1.00 0.00 C ATOM 94 CG LEU A 5 2.204 -2.775 6.651 1.00 0.00 C ATOM 95 CD1 LEU A 5 2.649 -4.084 6.002 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.442 -1.987 7.067 1.00 0.00 C ATOM 0 H LEU A 5 -0.226 -0.767 4.294 1.00 0.00 H new ATOM 0 HA LEU A 5 0.278 -3.497 4.663 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.967 -1.715 4.794 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.141 -0.973 6.150 1.00 0.00 H new ATOM 0 HG LEU A 5 1.586 -3.008 7.518 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.238 -4.662 6.715 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.772 -4.659 5.705 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.255 -3.866 5.123 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.038 -2.584 7.757 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.037 -1.751 6.184 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.137 -1.062 7.557 1.00 0.00 H new ATOM 108 N SER A 6 -1.666 -2.268 6.974 1.00 0.00 N ATOM 109 CA SER A 6 -2.479 -2.649 8.120 1.00 0.00 C ATOM 110 C SER A 6 -3.387 -3.832 7.787 1.00 0.00 C ATOM 111 O SER A 6 -3.830 -4.554 8.682 1.00 0.00 O ATOM 112 CB SER A 6 -3.299 -1.439 8.570 1.00 0.00 C ATOM 113 OG SER A 6 -4.122 -1.778 9.663 1.00 0.00 O ATOM 0 H SER A 6 -1.866 -1.337 6.607 1.00 0.00 H new ATOM 0 HA SER A 6 -1.826 -2.967 8.932 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.632 -0.624 8.849 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.912 -1.080 7.743 1.00 0.00 H new ATOM 0 HG SER A 6 -4.639 -0.992 9.939 1.00 0.00 H new ATOM 119 N HIS A 7 -3.664 -4.045 6.495 1.00 0.00 N ATOM 120 CA HIS A 7 -4.491 -5.150 6.032 1.00 0.00 C ATOM 121 C HIS A 7 -3.697 -6.451 6.062 1.00 0.00 C ATOM 122 O HIS A 7 -4.253 -7.519 6.307 1.00 0.00 O ATOM 123 CB HIS A 7 -4.936 -4.854 4.596 1.00 0.00 C ATOM 124 CG HIS A 7 -6.031 -5.748 4.073 1.00 0.00 C ATOM 125 ND1 HIS A 7 -6.458 -5.780 2.744 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.764 -6.645 4.800 1.00 0.00 C ATOM 127 CE1 HIS A 7 -7.440 -6.697 2.703 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.641 -7.232 3.919 1.00 0.00 N ATOM 0 H HIS A 7 -3.316 -3.450 5.743 1.00 0.00 H new ATOM 0 HA HIS A 7 -5.358 -5.257 6.683 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -5.275 -3.819 4.542 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.071 -4.941 3.938 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.672 -6.851 5.856 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.992 -6.967 1.815 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.327 -7.951 4.149 1.00 0.00 H new ATOM 136 N ILE A 8 -2.386 -6.372 5.817 1.00 0.00 N ATOM 137 CA ILE A 8 -1.545 -7.557 5.749 1.00 0.00 C ATOM 138 C ILE A 8 -1.404 -8.181 7.138 1.00 0.00 C ATOM 139 O ILE A 8 -1.333 -9.403 7.262 1.00 0.00 O ATOM 140 CB ILE A 8 -0.184 -7.184 5.141 1.00 0.00 C ATOM 141 CG1 ILE A 8 -0.399 -6.626 3.727 1.00 0.00 C ATOM 142 CG2 ILE A 8 0.734 -8.413 5.105 1.00 0.00 C ATOM 143 CD1 ILE A 8 0.914 -6.243 3.036 1.00 0.00 C ATOM 0 H ILE A 8 -1.889 -5.495 5.663 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.006 -8.305 5.104 1.00 0.00 H new ATOM 0 HB ILE A 8 0.295 -6.422 5.756 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.919 -7.369 3.123 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -1.045 -5.750 3.781 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.695 -8.136 4.672 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.886 -8.784 6.119 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.274 -9.193 4.498 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.701 -5.855 2.040 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.424 -5.479 3.622 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.552 -7.123 2.954 1.00 0.00 H new ATOM 155 N HIS A 9 -1.369 -7.357 8.190 1.00 0.00 N ATOM 156 CA HIS A 9 -1.312 -7.865 9.553 1.00 0.00 C ATOM 157 C HIS A 9 -2.631 -8.523 9.944 1.00 0.00 C ATOM 158 O HIS A 9 -2.644 -9.399 10.807 1.00 0.00 O ATOM 159 CB HIS A 9 -0.970 -6.726 10.515 1.00 0.00 C ATOM 160 CG HIS A 9 0.441 -6.217 10.367 1.00 0.00 C ATOM 161 ND1 HIS A 9 0.962 -5.573 9.243 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.406 -6.283 11.330 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.235 -5.286 9.553 1.00 0.00 C ATOM 164 NE2 HIS A 9 2.530 -5.699 10.798 1.00 0.00 N ATOM 0 H HIS A 9 -1.379 -6.340 8.118 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.532 -8.624 9.611 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.664 -5.902 10.351 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -1.119 -7.069 11.539 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.477 -5.365 8.370 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.306 -6.710 12.317 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.930 -4.790 8.891 1.00 0.00 H new ATOM 172 N SER A 10 -3.739 -8.113 9.318 1.00 0.00 N ATOM 173 CA SER A 10 -5.037 -8.714 9.586 1.00 0.00 C ATOM 174 C SER A 10 -5.160 -10.055 8.869 1.00 0.00 C ATOM 175 O SER A 10 -5.800 -10.973 9.382 1.00 0.00 O ATOM 176 CB SER A 10 -6.143 -7.767 9.123 1.00 0.00 C ATOM 177 OG SER A 10 -7.410 -8.324 9.385 1.00 0.00 O ATOM 0 H SER A 10 -3.756 -7.367 8.623 1.00 0.00 H new ATOM 0 HA SER A 10 -5.135 -8.886 10.658 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.047 -6.809 9.634 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.039 -7.571 8.056 1.00 0.00 H new ATOM 0 HG SER A 10 -8.108 -7.705 9.084 1.00 0.00 H new ATOM 183 N ARG A 11 -4.554 -10.176 7.683 1.00 0.00 N ATOM 184 CA ARG A 11 -4.534 -11.432 6.941 1.00 0.00 C ATOM 185 C ARG A 11 -3.625 -12.448 7.624 1.00 0.00 C ATOM 186 O ARG A 11 -3.814 -13.652 7.470 1.00 0.00 O ATOM 187 CB ARG A 11 -4.060 -11.181 5.508 1.00 0.00 C ATOM 188 CG ARG A 11 -5.109 -10.390 4.720 1.00 0.00 C ATOM 189 CD ARG A 11 -4.586 -10.029 3.330 1.00 0.00 C ATOM 190 NE ARG A 11 -4.267 -11.225 2.542 1.00 0.00 N ATOM 191 CZ ARG A 11 -5.135 -11.872 1.759 1.00 0.00 C ATOM 192 NH1 ARG A 11 -6.394 -11.460 1.643 1.00 0.00 N ATOM 193 NH2 ARG A 11 -4.739 -12.943 1.080 1.00 0.00 N ATOM 0 H ARG A 11 -4.068 -9.410 7.217 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.545 -11.838 6.918 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.119 -10.632 5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -3.867 -12.132 5.012 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.022 -10.979 4.628 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.369 -9.481 5.263 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.333 -9.435 2.803 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.695 -9.409 3.426 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.315 -11.588 2.596 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.711 -10.638 2.156 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.043 -11.966 1.041 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.775 -13.269 1.158 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.399 -13.440 0.481 1.00 0.00 H new ATOM 207 N LEU A 12 -2.636 -11.965 8.384 1.00 0.00 N ATOM 208 CA LEU A 12 -1.766 -12.820 9.179 1.00 0.00 C ATOM 209 C LEU A 12 -2.490 -13.276 10.446 1.00 0.00 C ATOM 210 O LEU A 12 -2.232 -14.369 10.949 1.00 0.00 O ATOM 211 CB LEU A 12 -0.475 -12.047 9.479 1.00 0.00 C ATOM 212 CG LEU A 12 0.483 -12.784 10.423 1.00 0.00 C ATOM 213 CD1 LEU A 12 1.916 -12.384 10.080 1.00 0.00 C ATOM 214 CD2 LEU A 12 0.233 -12.412 11.884 1.00 0.00 C ATOM 0 H LEU A 12 -2.421 -10.971 8.461 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.504 -13.726 8.633 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.041 -11.842 8.541 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.733 -11.083 9.918 1.00 0.00 H new ATOM 0 HG LEU A 12 0.320 -13.854 10.297 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.607 -12.902 10.745 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.133 -12.657 9.047 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.032 -11.307 10.203 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.931 -12.954 12.522 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.378 -11.340 12.016 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.789 -12.676 12.157 1.00 0.00 H new ATOM 226 N GLN A 13 -3.397 -12.439 10.965 1.00 0.00 N ATOM 227 CA GLN A 13 -4.167 -12.762 12.155 1.00 0.00 C ATOM 228 C GLN A 13 -5.322 -13.700 11.811 1.00 0.00 C ATOM 229 O GLN A 13 -5.648 -14.597 12.589 1.00 0.00 O ATOM 230 CB GLN A 13 -4.676 -11.459 12.782 1.00 0.00 C ATOM 231 CG GLN A 13 -5.560 -11.738 14.000 1.00 0.00 C ATOM 232 CD GLN A 13 -5.947 -10.458 14.732 1.00 0.00 C ATOM 233 OE1 GLN A 13 -5.592 -9.355 14.325 1.00 0.00 O ATOM 234 NE2 GLN A 13 -6.682 -10.589 15.832 1.00 0.00 N ATOM 0 H GLN A 13 -3.611 -11.524 10.568 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.534 -13.281 12.875 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.829 -10.840 13.078 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.241 -10.893 12.042 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.462 -12.260 13.681 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -5.033 -12.402 14.685 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -6.964 -11.516 16.149 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -6.964 -9.762 16.359 1.00 0.00 H new ATOM 243 N ASP A 14 -5.945 -13.500 10.647 1.00 0.00 N ATOM 244 CA ASP A 14 -7.019 -14.356 10.166 1.00 0.00 C ATOM 245 C ASP A 14 -6.569 -15.709 9.617 1.00 0.00 C ATOM 246 O ASP A 14 -7.391 -16.505 9.167 1.00 0.00 O ATOM 247 CB ASP A 14 -7.926 -13.600 9.190 1.00 0.00 C ATOM 248 CG ASP A 14 -8.804 -12.558 9.879 1.00 0.00 C ATOM 249 OD1 ASP A 14 -9.555 -11.877 9.145 1.00 0.00 O ATOM 250 OD2 ASP A 14 -8.730 -12.442 11.121 1.00 0.00 O ATOM 0 H ASP A 14 -5.714 -12.735 10.013 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.603 -14.616 11.049 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.310 -13.108 8.437 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.562 -14.314 8.666 1.00 0.00 H new