USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 1 TRP N :NH3+ -164:sc= -0.0674 (180deg=-0.0751) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.443 K(o=0.44,f=-2.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.178 K(o=-0.18,f=-1.3) USER MOD Single : A 9 HIS : no HD1:sc= -1.04 K(o=-1,f=-0.52) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.425 0.387 -0.841 1.00 0.00 N ATOM 2 CA TRP A 1 2.584 0.905 0.256 1.00 0.00 C ATOM 3 C TRP A 1 1.544 1.902 -0.256 1.00 0.00 C ATOM 4 O TRP A 1 0.647 2.272 0.501 1.00 0.00 O ATOM 5 CB TRP A 1 3.452 1.581 1.324 1.00 0.00 C ATOM 6 CG TRP A 1 4.077 2.887 0.925 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.296 3.046 0.364 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.501 4.226 0.990 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.521 4.382 0.104 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.442 5.158 0.473 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.277 4.749 1.445 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.187 6.532 0.401 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.005 6.125 1.380 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.955 7.015 0.864 1.00 0.00 C ATOM 0 H1 TRP A 1 3.925 -0.467 -0.522 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.825 0.152 -1.657 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.119 1.111 -1.118 1.00 0.00 H new ATOM 0 HA TRP A 1 2.062 0.054 0.693 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.840 1.748 2.211 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.246 0.892 1.610 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.990 2.247 0.151 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.378 4.750 -0.309 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.533 4.080 1.852 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.926 7.208 -0.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.055 6.500 1.731 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.739 8.072 0.823 1.00 0.00 H new ATOM 27 N TYR A 2 1.639 2.341 -1.514 1.00 0.00 N ATOM 28 CA TYR A 2 0.781 3.393 -2.047 1.00 0.00 C ATOM 29 C TYR A 2 -0.731 3.181 -1.996 1.00 0.00 C ATOM 30 O TYR A 2 -1.487 4.125 -2.215 1.00 0.00 O ATOM 31 CB TYR A 2 1.262 3.876 -3.420 1.00 0.00 C ATOM 32 CG TYR A 2 2.471 4.785 -3.354 1.00 0.00 C ATOM 33 CD1 TYR A 2 2.330 6.098 -2.881 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.727 4.316 -3.766 1.00 0.00 C ATOM 35 CE1 TYR A 2 3.443 6.951 -2.821 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.845 5.163 -3.711 1.00 0.00 C ATOM 37 CZ TYR A 2 4.707 6.484 -3.238 1.00 0.00 C ATOM 38 OH TYR A 2 5.789 7.309 -3.180 1.00 0.00 O ATOM 0 H TYR A 2 2.313 1.976 -2.187 1.00 0.00 H new ATOM 0 HA TYR A 2 0.910 4.193 -1.318 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.502 3.010 -4.037 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.448 4.404 -3.916 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.362 6.454 -2.562 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.834 3.303 -4.126 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.332 7.962 -2.457 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.811 4.803 -4.031 1.00 0.00 H new ATOM 0 HH TYR A 2 6.582 6.832 -3.503 1.00 0.00 H new ATOM 48 N HIS A 3 -1.186 1.958 -1.708 1.00 0.00 N ATOM 49 CA HIS A 3 -2.609 1.684 -1.556 1.00 0.00 C ATOM 50 C HIS A 3 -3.130 2.269 -0.243 1.00 0.00 C ATOM 51 O HIS A 3 -4.339 2.422 -0.071 1.00 0.00 O ATOM 52 CB HIS A 3 -2.847 0.173 -1.609 1.00 0.00 C ATOM 53 CG HIS A 3 -2.033 -0.607 -0.610 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.648 -0.779 -0.652 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.543 -1.292 0.456 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.359 -1.559 0.402 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.471 -1.884 1.083 1.00 0.00 N ATOM 0 H HIS A 3 -0.585 1.144 -1.576 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.154 2.157 -2.373 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.905 -0.025 -1.435 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.616 -0.187 -2.612 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.581 -1.356 0.748 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.637 -1.883 0.668 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.513 -2.468 1.919 1.00 0.00 H new ATOM 65 N ARG A 4 -2.225 2.597 0.683 1.00 0.00 N ATOM 66 CA ARG A 4 -2.557 3.224 1.955 1.00 0.00 C ATOM 67 C ARG A 4 -2.416 4.742 1.890 1.00 0.00 C ATOM 68 O ARG A 4 -2.619 5.421 2.895 1.00 0.00 O ATOM 69 CB ARG A 4 -1.675 2.661 3.071 1.00 0.00 C ATOM 70 CG ARG A 4 -1.875 1.150 3.211 1.00 0.00 C ATOM 71 CD ARG A 4 -1.007 0.589 4.337 1.00 0.00 C ATOM 72 NE ARG A 4 -1.369 1.166 5.636 1.00 0.00 N ATOM 73 CZ ARG A 4 -2.337 0.694 6.431 1.00 0.00 C ATOM 74 NH1 ARG A 4 -3.057 -0.365 6.075 1.00 0.00 N ATOM 75 NH2 ARG A 4 -2.586 1.288 7.592 1.00 0.00 N ATOM 0 H ARG A 4 -1.226 2.430 0.563 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.600 2.996 2.172 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.628 2.876 2.857 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.915 3.153 4.014 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.924 0.935 3.413 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.624 0.657 2.272 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -1.117 -0.495 4.376 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.042 0.796 4.126 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.848 1.982 5.955 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.875 -0.830 5.185 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.791 -0.713 6.691 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.040 2.102 7.876 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.323 0.931 8.200 1.00 0.00 H new ATOM 89 N LEU A 5 -2.068 5.291 0.723 1.00 0.00 N ATOM 90 CA LEU A 5 -1.860 6.724 0.571 1.00 0.00 C ATOM 91 C LEU A 5 -3.117 7.503 0.945 1.00 0.00 C ATOM 92 O LEU A 5 -3.027 8.578 1.536 1.00 0.00 O ATOM 93 CB LEU A 5 -1.471 6.995 -0.883 1.00 0.00 C ATOM 94 CG LEU A 5 -1.325 8.491 -1.166 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.069 9.037 -0.491 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.213 8.712 -2.670 1.00 0.00 C ATOM 0 H LEU A 5 -1.925 4.756 -0.133 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.066 7.054 1.241 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.532 6.490 -1.107 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.226 6.572 -1.546 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.199 9.010 -0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.023 10.103 -0.701 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.139 8.884 0.586 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.807 8.515 -0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.109 9.778 -2.874 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.340 8.182 -3.052 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.110 8.334 -3.161 1.00 0.00 H new ATOM 108 N SER A 6 -4.292 6.965 0.611 1.00 0.00 N ATOM 109 CA SER A 6 -5.552 7.632 0.893 1.00 0.00 C ATOM 110 C SER A 6 -5.813 7.716 2.394 1.00 0.00 C ATOM 111 O SER A 6 -6.566 8.579 2.837 1.00 0.00 O ATOM 112 CB SER A 6 -6.684 6.872 0.205 1.00 0.00 C ATOM 113 OG SER A 6 -6.526 6.930 -1.195 1.00 0.00 O ATOM 0 H SER A 6 -4.391 6.064 0.143 1.00 0.00 H new ATOM 0 HA SER A 6 -5.501 8.651 0.510 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.689 5.833 0.535 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.645 7.301 0.488 1.00 0.00 H new ATOM 0 HG SER A 6 -7.255 6.439 -1.627 1.00 0.00 H new ATOM 119 N HIS A 7 -5.197 6.829 3.192 1.00 0.00 N ATOM 120 CA HIS A 7 -5.362 6.845 4.638 1.00 0.00 C ATOM 121 C HIS A 7 -4.540 7.977 5.243 1.00 0.00 C ATOM 122 O HIS A 7 -4.962 8.588 6.225 1.00 0.00 O ATOM 123 CB HIS A 7 -4.934 5.502 5.229 1.00 0.00 C ATOM 124 CG HIS A 7 -5.747 4.348 4.703 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.768 3.904 3.378 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.561 3.553 5.456 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.611 2.862 3.365 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.101 2.626 4.596 1.00 0.00 N ATOM 0 H HIS A 7 -4.580 6.093 2.850 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.413 7.011 4.875 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.881 5.331 5.005 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.027 5.541 6.314 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.745 3.635 6.517 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.863 2.289 2.485 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.759 1.888 4.847 1.00 0.00 H new ATOM 136 N LEU A 8 -3.369 8.267 4.667 1.00 0.00 N ATOM 137 CA LEU A 8 -2.536 9.362 5.134 1.00 0.00 C ATOM 138 C LEU A 8 -3.175 10.690 4.745 1.00 0.00 C ATOM 139 O LEU A 8 -3.236 11.608 5.560 1.00 0.00 O ATOM 140 CB LEU A 8 -1.143 9.274 4.500 1.00 0.00 C ATOM 141 CG LEU A 8 -0.211 8.287 5.204 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.607 6.830 4.972 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.196 8.501 4.653 1.00 0.00 C ATOM 0 H LEU A 8 -2.982 7.753 3.875 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.444 9.296 6.218 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.246 8.981 3.455 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.685 10.263 4.510 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.270 8.472 6.277 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.090 6.176 5.496 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.616 6.662 5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.578 6.611 3.905 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.885 7.809 5.137 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.197 8.321 3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.512 9.526 4.850 1.00 0.00 H new ATOM 155 N HIS A 9 -3.655 10.797 3.503 1.00 0.00 N ATOM 156 CA HIS A 9 -4.294 12.017 3.039 1.00 0.00 C ATOM 157 C HIS A 9 -5.650 12.257 3.703 1.00 0.00 C ATOM 158 O HIS A 9 -6.166 13.371 3.645 1.00 0.00 O ATOM 159 CB HIS A 9 -4.404 11.976 1.516 1.00 0.00 C ATOM 160 CG HIS A 9 -3.088 12.279 0.851 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.883 11.629 1.117 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.887 13.216 -0.126 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.981 12.208 0.308 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.553 13.159 -0.451 1.00 0.00 N ATOM 0 H HIS A 9 -3.610 10.052 2.808 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.673 12.865 3.330 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.751 10.991 1.203 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.152 12.697 1.186 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.630 13.871 -0.557 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.066 11.945 0.272 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.080 13.737 -1.146 1.00 0.00 H new