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= -0.052 (180deg=-0.0585) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.508 K(o=0.51,f=-2.7!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.184 K(o=-0.18,f=-1.3) USER MOD Single : A 9 HIS : no HD1:sc= -0.982 X(o=-0.98,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.392 0.475 -0.978 1.00 0.00 N ATOM 2 CA TRP A 1 2.596 1.002 0.150 1.00 0.00 C ATOM 3 C TRP A 1 1.536 1.993 -0.324 1.00 0.00 C ATOM 4 O TRP A 1 0.665 2.371 0.455 1.00 0.00 O ATOM 5 CB TRP A 1 3.502 1.682 1.184 1.00 0.00 C ATOM 6 CG TRP A 1 4.117 2.980 0.758 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.317 3.130 0.156 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.543 4.322 0.836 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.535 4.463 -0.119 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.468 5.246 0.276 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.334 4.848 1.328 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.208 6.620 0.212 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.065 6.223 1.266 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.994 7.112 0.710 1.00 0.00 C ATOM 0 H1 TRP A 1 3.905 -0.376 -0.673 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.759 0.233 -1.767 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.073 1.197 -1.289 1.00 0.00 H new ATOM 0 HA TRP A 1 2.094 0.152 0.612 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.921 1.857 2.089 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.303 0.991 1.448 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.002 2.327 -0.075 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.380 4.826 -0.560 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.602 4.182 1.760 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.935 7.294 -0.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.130 6.601 1.652 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.776 8.169 0.665 1.00 0.00 H new ATOM 27 N TYR A 2 1.585 2.428 -1.590 1.00 0.00 N ATOM 28 CA TYR A 2 0.695 3.467 -2.098 1.00 0.00 C ATOM 29 C TYR A 2 -0.812 3.229 -2.000 1.00 0.00 C ATOM 30 O TYR A 2 -1.594 4.155 -2.206 1.00 0.00 O ATOM 31 CB TYR A 2 1.133 3.963 -3.479 1.00 0.00 C ATOM 32 CG TYR A 2 2.328 4.889 -3.459 1.00 0.00 C ATOM 33 CD1 TYR A 2 2.186 6.200 -2.978 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.572 4.437 -3.917 1.00 0.00 C ATOM 35 CE1 TYR A 2 3.287 7.065 -2.960 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.681 5.297 -3.904 1.00 0.00 C ATOM 37 CZ TYR A 2 4.542 6.615 -3.426 1.00 0.00 C ATOM 38 OH TYR A 2 5.614 7.455 -3.409 1.00 0.00 O ATOM 0 H TYR A 2 2.241 2.069 -2.284 1.00 0.00 H new ATOM 0 HA TYR A 2 0.828 4.271 -1.374 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.367 3.101 -4.104 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.296 4.480 -3.949 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.226 6.542 -2.621 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.678 3.426 -4.281 1.00 0.00 H new ATOM 0 HE1 TYR A 2 3.177 8.074 -2.591 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.639 4.949 -4.260 1.00 0.00 H new ATOM 0 HH TYR A 2 6.400 6.989 -3.762 1.00 0.00 H new ATOM 48 N HIS A 3 -1.232 1.999 -1.687 1.00 0.00 N ATOM 49 CA HIS A 3 -2.643 1.701 -1.481 1.00 0.00 C ATOM 50 C HIS A 3 -3.127 2.299 -0.158 1.00 0.00 C ATOM 51 O HIS A 3 -4.333 2.452 0.052 1.00 0.00 O ATOM 52 CB HIS A 3 -2.857 0.189 -1.504 1.00 0.00 C ATOM 53 CG HIS A 3 -1.999 -0.561 -0.515 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.610 -0.693 -0.588 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.461 -1.244 0.571 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.272 -1.447 0.467 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.357 -1.797 1.178 1.00 0.00 N ATOM 0 H HIS A 3 -0.611 1.198 -1.572 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.225 2.150 -2.286 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.906 -0.024 -1.296 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.649 -0.183 -2.507 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.489 -1.333 0.891 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.739 -1.735 0.713 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.361 -2.372 2.020 1.00 0.00 H new ATOM 65 N ARG A 4 -2.187 2.641 0.732 1.00 0.00 N ATOM 66 CA ARG A 4 -2.479 3.281 2.008 1.00 0.00 C ATOM 67 C ARG A 4 -2.398 4.800 1.915 1.00 0.00 C ATOM 68 O ARG A 4 -2.612 5.485 2.911 1.00 0.00 O ATOM 69 CB ARG A 4 -1.519 2.772 3.084 1.00 0.00 C ATOM 70 CG ARG A 4 -1.655 1.257 3.267 1.00 0.00 C ATOM 71 CD ARG A 4 -0.706 0.761 4.358 1.00 0.00 C ATOM 72 NE ARG A 4 -1.025 1.353 5.665 1.00 0.00 N ATOM 73 CZ ARG A 4 -1.939 0.871 6.511 1.00 0.00 C ATOM 74 NH1 ARG A 4 -2.651 -0.214 6.212 1.00 0.00 N ATOM 75 NH2 ARG A 4 -2.151 1.478 7.673 1.00 0.00 N ATOM 0 H ARG A 4 -1.192 2.476 0.578 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.502 3.020 2.279 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.494 3.018 2.808 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.725 3.276 4.028 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.683 1.008 3.530 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.435 0.750 2.327 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.765 -0.325 4.426 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.321 1.008 4.087 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.513 2.190 5.945 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.503 -0.692 5.323 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.345 -0.567 6.872 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.616 2.311 7.918 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.849 1.111 8.320 1.00 0.00 H new ATOM 89 N LEU A 5 -2.091 5.344 0.731 1.00 0.00 N ATOM 90 CA LEU A 5 -1.938 6.783 0.558 1.00 0.00 C ATOM 91 C LEU A 5 -3.228 7.516 0.924 1.00 0.00 C ATOM 92 O LEU A 5 -3.184 8.629 1.447 1.00 0.00 O ATOM 93 CB LEU A 5 -1.556 7.056 -0.896 1.00 0.00 C ATOM 94 CG LEU A 5 -1.352 8.547 -1.181 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.055 9.040 -0.552 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.277 8.761 -2.686 1.00 0.00 C ATOM 0 H LEU A 5 -1.944 4.802 -0.121 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.156 7.151 1.222 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.640 6.516 -1.135 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.335 6.668 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.188 9.102 -0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.072 10.101 -0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.093 8.889 0.527 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.785 8.483 -0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.132 9.821 -2.896 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.441 8.192 -3.093 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.205 8.423 -3.148 1.00 0.00 H new ATOM 108 N SER A 6 -4.378 6.891 0.653 1.00 0.00 N ATOM 109 CA SER A 6 -5.674 7.481 0.954 1.00 0.00 C ATOM 110 C SER A 6 -5.860 7.652 2.464 1.00 0.00 C ATOM 111 O SER A 6 -6.600 8.531 2.900 1.00 0.00 O ATOM 112 CB SER A 6 -6.770 6.586 0.377 1.00 0.00 C ATOM 113 OG SER A 6 -8.044 7.123 0.669 1.00 0.00 O ATOM 0 H SER A 6 -4.431 5.968 0.222 1.00 0.00 H new ATOM 0 HA SER A 6 -5.732 8.471 0.502 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.645 6.495 -0.702 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.686 5.582 0.793 1.00 0.00 H new ATOM 0 HG SER A 6 -8.738 6.542 0.293 1.00 0.00 H new ATOM 119 N HIS A 7 -5.187 6.825 3.270 1.00 0.00 N ATOM 120 CA HIS A 7 -5.293 6.907 4.718 1.00 0.00 C ATOM 121 C HIS A 7 -4.467 8.074 5.250 1.00 0.00 C ATOM 122 O HIS A 7 -4.864 8.714 6.221 1.00 0.00 O ATOM 123 CB HIS A 7 -4.831 5.592 5.346 1.00 0.00 C ATOM 124 CG HIS A 7 -5.637 4.409 4.883 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.675 3.913 3.576 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.430 3.635 5.678 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.501 2.856 3.618 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.969 2.667 4.862 1.00 0.00 N ATOM 0 H HIS A 7 -4.563 6.091 2.936 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.335 7.079 4.987 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.781 5.428 5.103 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.899 5.670 6.431 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.601 3.757 6.737 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.755 2.241 2.767 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.614 1.932 5.152 1.00 0.00 H new ATOM 136 N LEU A 8 -3.324 8.355 4.619 1.00 0.00 N ATOM 137 CA LEU A 8 -2.471 9.457 5.039 1.00 0.00 C ATOM 138 C LEU A 8 -3.127 10.782 4.662 1.00 0.00 C ATOM 139 O LEU A 8 -3.184 11.698 5.482 1.00 0.00 O ATOM 140 CB LEU A 8 -1.105 9.360 4.352 1.00 0.00 C ATOM 141 CG LEU A 8 -0.143 8.405 5.060 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.551 6.945 4.890 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.243 8.586 4.450 1.00 0.00 C ATOM 0 H LEU A 8 -2.973 7.832 3.817 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.334 9.404 6.119 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.245 9.028 3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.656 10.352 4.308 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.156 8.639 6.125 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.162 6.305 5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.546 6.794 5.308 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.561 6.691 3.830 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.947 7.914 4.940 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.204 8.357 3.385 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.570 9.617 4.588 1.00 0.00 H new ATOM 155 N HIS A 9 -3.623 10.886 3.426 1.00 0.00 N ATOM 156 CA HIS A 9 -4.244 12.116 2.953 1.00 0.00 C ATOM 157 C HIS A 9 -5.620 12.350 3.577 1.00 0.00 C ATOM 158 O HIS A 9 -6.160 13.449 3.469 1.00 0.00 O ATOM 159 CB HIS A 9 -4.306 12.103 1.425 1.00 0.00 C ATOM 160 CG HIS A 9 -2.962 12.378 0.808 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.792 11.662 1.068 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.698 13.343 -0.118 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.845 12.228 0.304 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.361 13.239 -0.418 1.00 0.00 N ATOM 0 H HIS A 9 -3.604 10.132 2.739 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.627 12.956 3.273 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.671 11.134 1.084 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.022 12.851 1.084 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.401 14.050 -0.534 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.188 11.915 0.273 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.848 13.827 -1.075 1.00 0.00 H new