USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 96 hydrogens (5 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 3 HIS : no HD1:sc= -2.28! K(o=-2.3!,f=-0.73) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.400 13.541 -16.075 1.00 0.00 C HETATM 2 O ACE A 1 -0.060 12.603 -15.457 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.865 13.382 -17.526 1.00 0.00 C HETATM 0 H1 ACE A 1 0.293 14.053 -18.167 1.00 0.00 H new HETATM 0 H2 ACE A 1 1.925 13.628 -17.598 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.709 12.352 -17.847 1.00 0.00 H new ATOM 7 N CYS A 2 0.522 14.729 -15.536 1.00 0.00 N ATOM 8 CA CYS A 2 0.097 14.987 -14.121 1.00 0.00 C ATOM 9 C CYS A 2 0.869 14.094 -13.141 1.00 0.00 C ATOM 10 O CYS A 2 0.949 12.894 -13.304 1.00 0.00 O ATOM 11 CB CYS A 2 -1.404 14.677 -14.071 1.00 0.00 C ATOM 12 SG CYS A 2 -2.310 15.936 -15.004 1.00 0.00 S ATOM 0 H CYS A 2 0.902 15.542 -16.021 1.00 0.00 H new ATOM 0 HA CYS A 2 0.304 16.016 -13.828 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.597 13.689 -14.490 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.748 14.657 -13.037 1.00 0.00 H new ATOM 17 N HIS A 3 1.432 14.680 -12.117 1.00 0.00 N ATOM 18 CA HIS A 3 2.199 13.877 -11.115 1.00 0.00 C ATOM 19 C HIS A 3 1.270 13.410 -9.994 1.00 0.00 C ATOM 20 O HIS A 3 0.068 13.348 -10.159 1.00 0.00 O ATOM 21 CB HIS A 3 3.278 14.824 -10.575 1.00 0.00 C ATOM 22 CG HIS A 3 2.652 16.046 -9.954 1.00 0.00 C ATOM 23 ND1 HIS A 3 3.411 17.142 -9.573 1.00 0.00 N ATOM 24 CD2 HIS A 3 1.353 16.362 -9.634 1.00 0.00 C ATOM 25 CE1 HIS A 3 2.574 18.055 -9.051 1.00 0.00 C ATOM 26 NE2 HIS A 3 1.307 17.631 -9.063 1.00 0.00 N ATOM 0 H HIS A 3 1.394 15.682 -11.930 1.00 0.00 H new ATOM 0 HA HIS A 3 2.639 12.981 -11.553 1.00 0.00 H new ATOM 0 HB2 HIS A 3 3.887 14.305 -9.835 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.945 15.122 -11.384 1.00 0.00 H new ATOM 0 HD2 HIS A 3 0.498 15.723 -9.800 1.00 0.00 H new ATOM 0 HE1 HIS A 3 2.888 19.015 -8.668 1.00 0.00 H new ATOM 0 HE2 HIS A 3 0.483 18.130 -8.726 1.00 0.00 H new ATOM 34 N TRP A 4 1.818 13.071 -8.862 1.00 0.00 N ATOM 35 CA TRP A 4 0.967 12.583 -7.732 1.00 0.00 C ATOM 36 C TRP A 4 0.334 13.755 -6.982 1.00 0.00 C ATOM 37 O TRP A 4 0.988 14.728 -6.657 1.00 0.00 O ATOM 38 CB TRP A 4 1.922 11.827 -6.807 1.00 0.00 C ATOM 39 CG TRP A 4 1.131 11.184 -5.714 1.00 0.00 C ATOM 40 CD1 TRP A 4 1.315 11.387 -4.390 1.00 0.00 C ATOM 41 CD2 TRP A 4 0.022 10.251 -5.834 1.00 0.00 C ATOM 42 NE1 TRP A 4 0.389 10.635 -3.691 1.00 0.00 N ATOM 43 CE2 TRP A 4 -0.431 9.917 -4.538 1.00 0.00 C ATOM 44 CE3 TRP A 4 -0.628 9.671 -6.934 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -1.492 9.034 -4.340 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -1.696 8.783 -6.741 1.00 0.00 C ATOM 47 CH2 TRP A 4 -2.128 8.464 -5.446 1.00 0.00 C ATOM 0 H TRP A 4 2.818 13.109 -8.666 1.00 0.00 H new ATOM 0 HA TRP A 4 0.150 11.956 -8.089 1.00 0.00 H new ATOM 0 HB2 TRP A 4 2.472 11.072 -7.369 1.00 0.00 H new ATOM 0 HB3 TRP A 4 2.659 12.511 -6.386 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.063 12.031 -3.951 1.00 0.00 H new ATOM 0 HE1 TRP A 4 0.320 10.613 -2.674 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -0.304 9.910 -7.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -1.820 8.793 -3.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -2.189 8.342 -7.595 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.951 7.779 -5.303 1.00 0.00 H new ATOM 58 N LEU A 5 -0.940 13.668 -6.710 1.00 0.00 N ATOM 59 CA LEU A 5 -1.626 14.771 -5.983 1.00 0.00 C ATOM 60 C LEU A 5 -1.772 14.452 -4.489 1.00 0.00 C ATOM 61 O LEU A 5 -2.272 15.255 -3.726 1.00 0.00 O ATOM 62 CB LEU A 5 -2.999 14.901 -6.646 1.00 0.00 C ATOM 63 CG LEU A 5 -3.740 13.559 -6.597 1.00 0.00 C ATOM 64 CD1 LEU A 5 -5.206 13.795 -6.225 1.00 0.00 C ATOM 65 CD2 LEU A 5 -3.669 12.888 -7.971 1.00 0.00 C ATOM 0 H LEU A 5 -1.535 12.879 -6.961 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.056 15.698 -6.039 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -3.585 15.667 -6.138 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.882 15.223 -7.681 1.00 0.00 H new ATOM 0 HG LEU A 5 -3.274 12.916 -5.850 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.731 12.840 -6.191 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.261 14.275 -5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.672 14.438 -6.971 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.195 11.934 -7.938 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.135 13.534 -8.716 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.626 12.718 -8.239 1.00 0.00 H new ATOM 77 N ARG A 6 -1.342 13.292 -4.064 1.00 0.00 N ATOM 78 CA ARG A 6 -1.459 12.928 -2.615 1.00 0.00 C ATOM 79 C ARG A 6 -2.902 13.111 -2.116 1.00 0.00 C ATOM 80 O ARG A 6 -3.141 13.236 -0.930 1.00 0.00 O ATOM 81 CB ARG A 6 -0.519 13.896 -1.889 1.00 0.00 C ATOM 82 CG ARG A 6 0.137 13.188 -0.699 1.00 0.00 C ATOM 83 CD ARG A 6 -0.475 13.701 0.608 1.00 0.00 C ATOM 84 NE ARG A 6 0.400 14.832 1.026 1.00 0.00 N ATOM 85 CZ ARG A 6 0.040 16.064 0.782 1.00 0.00 C ATOM 86 NH1 ARG A 6 -0.859 16.642 1.532 1.00 0.00 N ATOM 87 NH2 ARG A 6 0.579 16.718 -0.210 1.00 0.00 N ATOM 0 H ARG A 6 -0.915 12.579 -4.656 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.200 11.884 -2.438 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.246 14.258 -2.576 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.075 14.767 -1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.006 12.111 -0.781 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.212 13.368 -0.704 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.503 14.031 0.459 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -0.498 12.919 1.367 1.00 0.00 H new ATOM 0 HE ARG A 6 1.282 14.644 1.503 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -1.280 16.132 2.308 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.140 17.604 1.342 1.00 0.00 H new ATOM 0 HH21 ARG A 6 1.282 16.267 -0.796 1.00 0.00 H new ATOM 0 HH22 ARG A 6 0.297 17.680 -0.400 1.00 0.00 H new ATOM 101 N GLY A 7 -3.864 13.129 -3.005 1.00 0.00 N ATOM 102 CA GLY A 7 -5.280 13.314 -2.567 1.00 0.00 C ATOM 103 C GLY A 7 -5.510 14.786 -2.212 1.00 0.00 C ATOM 104 O GLY A 7 -6.408 15.122 -1.466 1.00 0.00 O ATOM 0 H GLY A 7 -3.730 13.024 -4.011 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.962 13.008 -3.361 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.492 12.682 -1.704 1.00 0.00 H new ATOM 108 N ASP A 8 -4.690 15.663 -2.729 1.00 0.00 N ATOM 109 CA ASP A 8 -4.836 17.115 -2.416 1.00 0.00 C ATOM 110 C ASP A 8 -5.344 17.896 -3.628 1.00 0.00 C ATOM 111 O ASP A 8 -6.087 17.392 -4.448 1.00 0.00 O ATOM 112 CB ASP A 8 -3.424 17.563 -2.031 1.00 0.00 C ATOM 113 CG ASP A 8 -3.502 18.558 -0.872 1.00 0.00 C ATOM 114 OD1 ASP A 8 -3.471 18.116 0.264 1.00 0.00 O ATOM 115 OD2 ASP A 8 -3.592 19.744 -1.141 1.00 0.00 O ATOM 0 H ASP A 8 -3.921 15.434 -3.358 1.00 0.00 H new ATOM 0 HA ASP A 8 -5.562 17.294 -1.623 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.823 16.700 -1.744 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.931 18.024 -2.887 1.00 0.00 H new ATOM 120 N MET A 9 -4.943 19.131 -3.730 1.00 0.00 N ATOM 121 CA MET A 9 -5.391 19.980 -4.871 1.00 0.00 C ATOM 122 C MET A 9 -4.688 19.533 -6.151 1.00 0.00 C ATOM 123 O MET A 9 -3.636 20.026 -6.507 1.00 0.00 O ATOM 124 CB MET A 9 -4.972 21.411 -4.509 1.00 0.00 C ATOM 125 CG MET A 9 -3.473 21.452 -4.178 1.00 0.00 C ATOM 126 SD MET A 9 -2.611 22.515 -5.364 1.00 0.00 S ATOM 127 CE MET A 9 -0.930 21.966 -4.983 1.00 0.00 C ATOM 0 H MET A 9 -4.320 19.593 -3.068 1.00 0.00 H new ATOM 0 HA MET A 9 -6.465 19.907 -5.040 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.188 22.083 -5.340 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.551 21.763 -3.655 1.00 0.00 H new ATOM 0 HG2 MET A 9 -3.325 21.827 -3.165 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.057 20.445 -4.209 1.00 0.00 H new ATOM 0 HE1 MET A 9 -0.220 22.503 -5.612 1.00 0.00 H new ATOM 0 HE2 MET A 9 -0.710 22.168 -3.935 1.00 0.00 H new ATOM 0 HE3 MET A 9 -0.845 20.896 -5.172 1.00 0.00 H new ATOM 137 N ARG A 10 -5.275 18.595 -6.839 1.00 0.00 N ATOM 138 CA ARG A 10 -4.674 18.090 -8.103 1.00 0.00 C ATOM 139 C ARG A 10 -5.071 19.001 -9.262 1.00 0.00 C ATOM 140 O ARG A 10 -5.633 18.567 -10.250 1.00 0.00 O ATOM 141 CB ARG A 10 -5.251 16.684 -8.291 1.00 0.00 C ATOM 142 CG ARG A 10 -6.779 16.746 -8.336 1.00 0.00 C ATOM 143 CD ARG A 10 -7.309 15.534 -9.102 1.00 0.00 C ATOM 144 NE ARG A 10 -8.551 16.009 -9.769 1.00 0.00 N ATOM 145 CZ ARG A 10 -9.558 15.193 -9.927 1.00 0.00 C ATOM 146 NH1 ARG A 10 -10.313 14.884 -8.910 1.00 0.00 N ATOM 147 NH2 ARG A 10 -9.806 14.683 -11.103 1.00 0.00 N ATOM 0 H ARG A 10 -6.155 18.152 -6.576 1.00 0.00 H new ATOM 0 HA ARG A 10 -3.585 18.071 -8.069 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.869 16.246 -9.213 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.929 16.038 -7.474 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -7.184 16.757 -7.324 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -7.103 17.667 -8.820 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -6.581 15.180 -9.831 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -7.517 14.702 -8.429 1.00 0.00 H new ATOM 0 HE ARG A 10 -8.616 16.971 -10.102 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -10.117 15.280 -7.991 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -11.100 14.247 -9.034 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -9.213 14.922 -11.898 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -10.593 14.045 -11.227 1.00 0.00 H new ATOM 161 N ARG A 11 -4.786 20.264 -9.139 1.00 0.00 N ATOM 162 CA ARG A 11 -5.147 21.224 -10.222 1.00 0.00 C ATOM 163 C ARG A 11 -4.209 21.032 -11.418 1.00 0.00 C ATOM 164 O ARG A 11 -3.255 21.763 -11.599 1.00 0.00 O ATOM 165 CB ARG A 11 -4.949 22.609 -9.600 1.00 0.00 C ATOM 166 CG ARG A 11 -6.134 23.510 -9.955 1.00 0.00 C ATOM 167 CD ARG A 11 -6.228 24.649 -8.936 1.00 0.00 C ATOM 168 NE ARG A 11 -5.553 25.806 -9.588 1.00 0.00 N ATOM 169 CZ ARG A 11 -4.897 26.672 -8.864 1.00 0.00 C ATOM 170 NH1 ARG A 11 -3.638 26.470 -8.586 1.00 0.00 N ATOM 171 NH2 ARG A 11 -5.499 27.741 -8.417 1.00 0.00 N ATOM 0 H ARG A 11 -4.317 20.677 -8.333 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.165 21.084 -10.586 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.858 22.522 -8.517 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.022 23.052 -9.963 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.010 23.915 -10.959 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.058 22.931 -9.957 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.266 24.881 -8.698 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.738 24.382 -8.000 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.603 25.922 -10.600 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.166 25.635 -8.934 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.126 27.147 -8.020 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.483 27.900 -8.633 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.985 28.417 -7.851 1.00 0.00 H new ATOM 185 N CYS A 12 -4.476 20.043 -12.230 1.00 0.00 N ATOM 186 CA CYS A 12 -3.607 19.786 -13.415 1.00 0.00 C ATOM 187 C CYS A 12 -4.150 20.525 -14.644 1.00 0.00 C ATOM 188 O CYS A 12 -5.289 20.343 -15.028 1.00 0.00 O ATOM 189 CB CYS A 12 -3.666 18.270 -13.627 1.00 0.00 C ATOM 190 SG CYS A 12 -2.001 17.640 -13.962 1.00 0.00 S ATOM 0 H CYS A 12 -5.261 19.401 -12.123 1.00 0.00 H new ATOM 0 HA CYS A 12 -2.586 20.137 -13.263 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -4.079 17.784 -12.743 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.330 18.034 -14.459 1.00 0.00 H new HETATM 195 N NH2 A 13 -3.371 21.352 -15.288 1.00 0.00 N TER 198 NH2 A 13