USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 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 Set 1.1: A 6 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 7 HIS : no HD1:sc= -0.64 K(o=-0.64,f=-2.4) USER MOD Single : A 1 TRP N :NH3+ -165:sc= -0.0891 (180deg=-0.0969) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.319 K(o=0.32,f=-2.4!) USER MOD Single : A 9 HIS :FLIP no HD1:sc= -0.347 F(o=-1.1,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.625 0.910 -1.285 1.00 0.00 N ATOM 2 CA TRP A 1 2.821 1.357 -0.130 1.00 0.00 C ATOM 3 C TRP A 1 1.671 2.266 -0.566 1.00 0.00 C ATOM 4 O TRP A 1 0.797 2.570 0.244 1.00 0.00 O ATOM 5 CB TRP A 1 3.701 2.098 0.884 1.00 0.00 C ATOM 6 CG TRP A 1 4.172 3.456 0.463 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.317 3.734 -0.201 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.484 4.737 0.608 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.397 5.087 -0.451 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.289 5.758 0.027 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.268 5.139 1.185 1.00 0.00 C ATOM 12 CZ2 TRP A 1 3.898 7.101 0.010 1.00 0.00 C ATOM 13 CZ3 TRP A 1 1.869 6.485 1.178 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.680 7.468 0.592 1.00 0.00 C ATOM 0 H1 TRP A 1 4.226 0.110 -1.001 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.992 0.611 -2.054 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.224 1.693 -1.615 1.00 0.00 H new ATOM 0 HA TRP A 1 2.400 0.467 0.337 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.144 2.199 1.816 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.574 1.481 1.100 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.058 3.004 -0.492 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.178 5.537 -0.930 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.628 4.399 1.642 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.530 7.847 -0.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 0.928 6.766 1.628 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.366 8.501 0.590 1.00 0.00 H new ATOM 27 N TYR A 2 1.652 2.711 -1.832 1.00 0.00 N ATOM 28 CA TYR A 2 0.682 3.693 -2.306 1.00 0.00 C ATOM 29 C TYR A 2 -0.806 3.359 -2.179 1.00 0.00 C ATOM 30 O TYR A 2 -1.650 4.233 -2.372 1.00 0.00 O ATOM 31 CB TYR A 2 1.056 4.240 -3.684 1.00 0.00 C ATOM 32 CG TYR A 2 2.180 5.256 -3.654 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.466 4.899 -4.083 1.00 0.00 C ATOM 34 CD2 TYR A 2 1.927 6.558 -3.199 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.506 5.839 -4.049 1.00 0.00 C ATOM 36 CE2 TYR A 2 2.960 7.505 -3.165 1.00 0.00 C ATOM 37 CZ TYR A 2 4.257 7.148 -3.585 1.00 0.00 C ATOM 38 OH TYR A 2 5.266 8.062 -3.543 1.00 0.00 O ATOM 0 H TYR A 2 2.308 2.398 -2.548 1.00 0.00 H new ATOM 0 HA TYR A 2 0.776 4.490 -1.569 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.346 3.410 -4.328 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.176 4.699 -4.134 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.656 3.898 -4.440 1.00 0.00 H new ATOM 0 HD2 TYR A 2 0.934 6.832 -2.874 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.497 5.561 -4.378 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.762 8.508 -2.817 1.00 0.00 H new ATOM 0 HH TYR A 2 4.922 8.913 -3.199 1.00 0.00 H new ATOM 48 N HIS A 3 -1.141 2.107 -1.859 1.00 0.00 N ATOM 49 CA HIS A 3 -2.525 1.723 -1.627 1.00 0.00 C ATOM 50 C HIS A 3 -3.023 2.284 -0.295 1.00 0.00 C ATOM 51 O HIS A 3 -4.230 2.349 -0.068 1.00 0.00 O ATOM 52 CB HIS A 3 -2.628 0.198 -1.643 1.00 0.00 C ATOM 53 CG HIS A 3 -1.695 -0.491 -0.679 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.303 -0.548 -0.796 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.082 -1.186 0.428 1.00 0.00 C ATOM 56 CE1 HIS A 3 0.110 -1.279 0.254 1.00 0.00 C ATOM 57 NE2 HIS A 3 -0.934 -1.675 1.004 1.00 0.00 N ATOM 0 H HIS A 3 -0.469 1.346 -1.756 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.153 2.136 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.653 -0.089 -1.408 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.420 -0.159 -2.652 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.093 -1.325 0.783 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.142 -1.516 0.467 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.883 -2.240 1.852 1.00 0.00 H new ATOM 65 N ARG A 4 -2.094 2.692 0.581 1.00 0.00 N ATOM 66 CA ARG A 4 -2.408 3.316 1.857 1.00 0.00 C ATOM 67 C ARG A 4 -2.361 4.841 1.774 1.00 0.00 C ATOM 68 O ARG A 4 -2.494 5.511 2.797 1.00 0.00 O ATOM 69 CB ARG A 4 -1.453 2.810 2.940 1.00 0.00 C ATOM 70 CG ARG A 4 -1.581 1.297 3.131 1.00 0.00 C ATOM 71 CD ARG A 4 -0.644 0.812 4.240 1.00 0.00 C ATOM 72 NE ARG A 4 -1.006 1.388 5.544 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.237 2.209 6.268 1.00 0.00 C ATOM 74 NH1 ARG A 4 0.968 2.585 5.841 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.676 2.662 7.436 1.00 0.00 N ATOM 0 H ARG A 4 -1.093 2.593 0.413 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.428 3.037 2.119 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.427 3.059 2.669 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.666 3.317 3.881 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.611 1.043 3.381 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.344 0.786 2.198 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.681 -0.276 4.299 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.383 1.083 3.994 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.918 1.141 5.928 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.321 2.246 4.946 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.538 3.212 6.409 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.596 2.384 7.778 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.093 3.288 7.992 1.00 0.00 H new ATOM 89 N LEU A 5 -2.173 5.400 0.573 1.00 0.00 N ATOM 90 CA LEU A 5 -2.044 6.838 0.413 1.00 0.00 C ATOM 91 C LEU A 5 -3.273 7.564 0.958 1.00 0.00 C ATOM 92 O LEU A 5 -3.149 8.620 1.578 1.00 0.00 O ATOM 93 CB LEU A 5 -1.860 7.144 -1.076 1.00 0.00 C ATOM 94 CG LEU A 5 -1.794 8.651 -1.338 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.489 9.221 -0.789 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.847 8.913 -2.838 1.00 0.00 C ATOM 0 H LEU A 5 -2.108 4.872 -0.297 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.181 7.190 0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.946 6.671 -1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.685 6.712 -1.642 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.640 9.129 -0.844 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.451 10.293 -0.980 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.437 9.042 0.285 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.355 8.735 -1.279 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.800 9.986 -3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.002 8.424 -3.323 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.777 8.516 -3.244 1.00 0.00 H new ATOM 108 N SER A 6 -4.460 6.999 0.734 1.00 0.00 N ATOM 109 CA SER A 6 -5.697 7.625 1.172 1.00 0.00 C ATOM 110 C SER A 6 -5.838 7.560 2.696 1.00 0.00 C ATOM 111 O SER A 6 -6.571 8.360 3.277 1.00 0.00 O ATOM 112 CB SER A 6 -6.876 6.939 0.487 1.00 0.00 C ATOM 113 OG SER A 6 -6.969 5.591 0.900 1.00 0.00 O ATOM 0 H SER A 6 -4.586 6.109 0.252 1.00 0.00 H new ATOM 0 HA SER A 6 -5.681 8.678 0.892 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.800 7.464 0.727 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.754 6.987 -0.595 1.00 0.00 H new ATOM 0 HG SER A 6 -7.730 5.164 0.454 1.00 0.00 H new ATOM 119 N HIS A 7 -5.147 6.622 3.348 1.00 0.00 N ATOM 120 CA HIS A 7 -5.193 6.493 4.796 1.00 0.00 C ATOM 121 C HIS A 7 -4.358 7.586 5.458 1.00 0.00 C ATOM 122 O HIS A 7 -4.585 7.917 6.620 1.00 0.00 O ATOM 123 CB HIS A 7 -4.703 5.104 5.211 1.00 0.00 C ATOM 124 CG HIS A 7 -5.512 3.995 4.595 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.576 3.710 3.231 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.281 3.094 5.277 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.401 2.659 3.121 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.836 2.265 4.330 1.00 0.00 N ATOM 0 H HIS A 7 -4.546 5.939 2.887 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.224 6.611 5.129 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.658 4.990 4.921 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.744 5.018 6.297 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.424 3.043 6.346 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.678 2.192 2.187 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.468 1.486 4.514 1.00 0.00 H new ATOM 136 N LEU A 8 -3.388 8.151 4.728 1.00 0.00 N ATOM 137 CA LEU A 8 -2.582 9.255 5.222 1.00 0.00 C ATOM 138 C LEU A 8 -3.236 10.589 4.867 1.00 0.00 C ATOM 139 O LEU A 8 -3.356 11.464 5.726 1.00 0.00 O ATOM 140 CB LEU A 8 -1.177 9.192 4.612 1.00 0.00 C ATOM 141 CG LEU A 8 -0.241 8.231 5.354 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.632 6.772 5.152 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.176 8.433 4.820 1.00 0.00 C ATOM 0 H LEU A 8 -3.147 7.851 3.783 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.508 9.174 6.306 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.254 8.882 3.570 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.740 10.191 4.617 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.308 8.450 6.420 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.061 6.131 5.697 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.644 6.612 5.524 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.593 6.528 4.090 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.859 7.758 5.336 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.195 8.222 3.751 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.486 9.464 4.992 1.00 0.00 H new ATOM 155 N HIS A 9 -3.664 10.761 3.610 1.00 0.00 N ATOM 156 CA HIS A 9 -4.241 12.025 3.178 1.00 0.00 C ATOM 157 C HIS A 9 -5.608 12.309 3.800 1.00 0.00 C ATOM 158 O HIS A 9 -6.013 13.467 3.866 1.00 0.00 O ATOM 159 CB HIS A 9 -4.309 12.066 1.654 1.00 0.00 C ATOM 160 CG HIS A 9 -2.979 12.413 1.035 1.00 0.00 C ATOM 161 ND1 HIS A 9 -2.744 13.483 0.217 1.00 0.00 N flip ATOM 162 CD2 HIS A 9 -1.800 11.681 1.179 1.00 0.00 C flip ATOM 163 CE1 HIS A 9 -1.412 13.422 -0.125 1.00 0.00 C flip ATOM 164 NE2 HIS A 9 -0.876 12.337 0.458 1.00 0.00 N flip ATOM 0 H HIS A 9 -3.619 10.044 2.886 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.585 12.819 3.535 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.640 11.097 1.280 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.054 12.799 1.345 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.660 10.776 1.751 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.888 14.126 -0.754 1.00 0.00 H new ATOM 0 HE2 HIS A 9 0.099 12.051 0.366 1.00 0.00 H new