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+ -166:sc= -0.0556 (180deg=-0.0684) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.55 K(o=0.55,f=-2.7!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.152 K(o=-0.15,f=-1) USER MOD Single : A 9 HIS : no HD1:sc= -0.988 X(o=-0.99,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.353 0.382 -1.080 1.00 0.00 N ATOM 2 CA TRP A 1 2.568 0.894 0.061 1.00 0.00 C ATOM 3 C TRP A 1 1.516 1.907 -0.404 1.00 0.00 C ATOM 4 O TRP A 1 0.658 2.290 0.387 1.00 0.00 O ATOM 5 CB TRP A 1 3.487 1.547 1.096 1.00 0.00 C ATOM 6 CG TRP A 1 4.110 2.848 0.680 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.303 3.000 0.064 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.550 4.195 0.782 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.526 4.334 -0.206 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.470 5.117 0.210 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.353 4.727 1.297 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.219 6.491 0.149 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.093 6.105 1.247 1.00 0.00 C ATOM 14 CH2 TRP A 1 3.017 6.990 0.675 1.00 0.00 C ATOM 0 H1 TRP A 1 3.886 -0.461 -0.785 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.711 0.130 -1.858 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.016 1.115 -1.402 1.00 0.00 H new ATOM 0 HA TRP A 1 2.058 0.046 0.519 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.916 1.714 2.009 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.284 0.845 1.342 1.00 0.00 H new ATOM 0 HD1 TRP A 1 5.981 2.196 -0.181 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.366 4.696 -0.657 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.623 4.064 1.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.940 7.160 -0.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.169 6.488 1.654 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.806 8.049 0.639 1.00 0.00 H new ATOM 27 N TYR A 2 1.567 2.347 -1.666 1.00 0.00 N ATOM 28 CA TYR A 2 0.696 3.410 -2.159 1.00 0.00 C ATOM 29 C TYR A 2 -0.814 3.214 -2.049 1.00 0.00 C ATOM 30 O TYR A 2 -1.573 4.160 -2.252 1.00 0.00 O ATOM 31 CB TYR A 2 1.130 3.897 -3.542 1.00 0.00 C ATOM 32 CG TYR A 2 2.339 4.807 -3.530 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.577 4.344 -4.000 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.217 6.119 -3.048 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.696 5.190 -3.989 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.332 6.969 -3.036 1.00 0.00 C ATOM 37 CZ TYR A 2 4.577 6.508 -3.503 1.00 0.00 C ATOM 38 OH TYR A 2 5.661 7.328 -3.482 1.00 0.00 O ATOM 0 H TYR A 2 2.209 1.977 -2.367 1.00 0.00 H new ATOM 0 HA TYR A 2 0.856 4.204 -1.429 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.348 3.031 -4.168 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.297 4.425 -4.007 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.669 3.334 -4.371 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.264 6.474 -2.686 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.648 4.832 -4.353 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.235 7.980 -2.668 1.00 0.00 H new ATOM 0 HH TYR A 2 5.404 8.201 -3.118 1.00 0.00 H new ATOM 48 N HIS A 3 -1.263 1.999 -1.726 1.00 0.00 N ATOM 49 CA HIS A 3 -2.679 1.733 -1.518 1.00 0.00 C ATOM 50 C HIS A 3 -3.150 2.329 -0.191 1.00 0.00 C ATOM 51 O HIS A 3 -4.350 2.508 0.010 1.00 0.00 O ATOM 52 CB HIS A 3 -2.928 0.226 -1.550 1.00 0.00 C ATOM 53 CG HIS A 3 -2.075 -0.545 -0.578 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.691 -0.712 -0.666 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.539 -1.222 0.513 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.355 -1.487 0.379 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.442 -1.807 1.103 1.00 0.00 N ATOM 0 H HIS A 3 -0.661 1.185 -1.604 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.250 2.204 -2.319 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.978 0.035 -1.330 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.741 -0.144 -2.558 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.564 -1.286 0.847 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.651 -1.809 0.606 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.452 -2.384 1.944 1.00 0.00 H new ATOM 65 N ARG A 4 -2.207 2.634 0.710 1.00 0.00 N ATOM 66 CA ARG A 4 -2.493 3.259 1.998 1.00 0.00 C ATOM 67 C ARG A 4 -2.407 4.778 1.915 1.00 0.00 C ATOM 68 O ARG A 4 -2.626 5.461 2.915 1.00 0.00 O ATOM 69 CB ARG A 4 -1.523 2.739 3.057 1.00 0.00 C ATOM 70 CG ARG A 4 -1.664 1.225 3.224 1.00 0.00 C ATOM 71 CD ARG A 4 -0.722 0.707 4.310 1.00 0.00 C ATOM 72 NE ARG A 4 -1.045 1.280 5.623 1.00 0.00 N ATOM 73 CZ ARG A 4 -1.965 0.785 6.457 1.00 0.00 C ATOM 74 NH1 ARG A 4 -2.676 -0.293 6.135 1.00 0.00 N ATOM 75 NH2 ARG A 4 -2.178 1.376 7.627 1.00 0.00 N ATOM 0 H ARG A 4 -1.215 2.450 0.559 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.513 2.996 2.278 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.500 2.985 2.772 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.716 3.234 4.009 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.694 0.978 3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.444 0.729 2.279 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.787 -0.380 4.361 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.307 0.953 4.048 1.00 0.00 H new ATOM 0 HE ARG A 4 -0.533 2.111 5.918 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -2.523 -0.756 5.239 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -3.374 -0.656 6.784 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.641 2.204 7.886 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -2.879 1.002 8.267 1.00 0.00 H new ATOM 89 N LEU A 5 -2.092 5.327 0.736 1.00 0.00 N ATOM 90 CA LEU A 5 -1.925 6.764 0.567 1.00 0.00 C ATOM 91 C LEU A 5 -3.211 7.506 0.926 1.00 0.00 C ATOM 92 O LEU A 5 -3.166 8.621 1.438 1.00 0.00 O ATOM 93 CB LEU A 5 -1.537 7.031 -0.888 1.00 0.00 C ATOM 94 CG LEU A 5 -1.333 8.521 -1.174 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.035 9.010 -0.539 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.253 8.736 -2.684 1.00 0.00 C ATOM 0 H LEU A 5 -1.948 4.788 -0.118 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.143 7.127 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.620 6.490 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.314 6.641 -1.546 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.171 9.078 -0.754 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.097 10.071 -0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.078 8.858 0.539 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.805 8.451 -0.951 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.108 9.796 -2.893 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.415 8.168 -3.089 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.179 8.398 -3.149 1.00 0.00 H new ATOM 108 N SER A 6 -4.364 6.886 0.659 1.00 0.00 N ATOM 109 CA SER A 6 -5.655 7.485 0.962 1.00 0.00 C ATOM 110 C SER A 6 -5.847 7.671 2.466 1.00 0.00 C ATOM 111 O SER A 6 -6.589 8.561 2.886 1.00 0.00 O ATOM 112 CB SER A 6 -6.760 6.601 0.382 1.00 0.00 C ATOM 113 OG SER A 6 -8.031 7.132 0.688 1.00 0.00 O ATOM 0 H SER A 6 -4.423 5.962 0.230 1.00 0.00 H new ATOM 0 HA SER A 6 -5.700 8.475 0.509 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.642 6.524 -0.699 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.675 5.592 0.784 1.00 0.00 H new ATOM 0 HG SER A 6 -8.726 6.555 0.308 1.00 0.00 H new ATOM 119 N HIS A 7 -5.186 6.843 3.285 1.00 0.00 N ATOM 120 CA HIS A 7 -5.300 6.937 4.731 1.00 0.00 C ATOM 121 C HIS A 7 -4.463 8.094 5.265 1.00 0.00 C ATOM 122 O HIS A 7 -4.859 8.744 6.232 1.00 0.00 O ATOM 123 CB HIS A 7 -4.856 5.617 5.366 1.00 0.00 C ATOM 124 CG HIS A 7 -5.674 4.437 4.909 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.708 3.929 3.608 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.479 3.681 5.709 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.553 2.887 3.656 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.030 2.714 4.900 1.00 0.00 N ATOM 0 H HIS A 7 -4.566 6.100 2.961 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.341 7.128 4.992 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.808 5.440 5.126 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.925 5.701 6.451 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.650 3.815 6.767 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.814 2.271 2.809 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.687 1.991 5.194 1.00 0.00 H new ATOM 136 N LEU A 8 -3.308 8.360 4.647 1.00 0.00 N ATOM 137 CA LEU A 8 -2.451 9.460 5.066 1.00 0.00 C ATOM 138 C LEU A 8 -3.098 10.787 4.687 1.00 0.00 C ATOM 139 O LEU A 8 -3.149 11.706 5.503 1.00 0.00 O ATOM 140 CB LEU A 8 -1.091 9.358 4.372 1.00 0.00 C ATOM 141 CG LEU A 8 -0.125 8.395 5.071 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.547 6.937 4.927 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.251 8.566 4.438 1.00 0.00 C ATOM 0 H LEU A 8 -2.950 7.825 3.856 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.315 9.407 6.146 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.239 9.030 3.343 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.638 10.348 4.328 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.120 8.633 6.135 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.171 6.298 5.440 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.535 6.799 5.367 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.580 6.670 3.871 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.959 7.891 4.918 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.193 8.335 3.374 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.586 9.595 4.568 1.00 0.00 H new ATOM 155 N HIS A 9 -3.591 10.894 3.451 1.00 0.00 N ATOM 156 CA HIS A 9 -4.223 12.118 2.982 1.00 0.00 C ATOM 157 C HIS A 9 -5.603 12.335 3.606 1.00 0.00 C ATOM 158 O HIS A 9 -6.149 13.434 3.515 1.00 0.00 O ATOM 159 CB HIS A 9 -4.288 12.099 1.455 1.00 0.00 C ATOM 160 CG HIS A 9 -2.937 12.359 0.833 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.768 11.641 1.096 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.669 13.311 -0.106 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.821 12.195 0.324 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.331 13.194 -0.411 1.00 0.00 N ATOM 0 H HIS A 9 -3.562 10.144 2.760 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.616 12.965 3.302 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.663 11.132 1.119 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -4.997 12.852 1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.368 14.018 -0.528 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.212 11.879 0.298 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -0.817 13.768 -1.080 1.00 0.00 H new