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+ -165:sc= -0.0401 (180deg=-0.0603) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.484 K(o=0.48,f=-2.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.125 K(o=-0.12,f=-1.7) USER MOD Single : A 9 HIS : no HD1:sc= -0.699 X(o=-0.7,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.932 1.366 -0.773 1.00 0.00 N ATOM 2 CA TRP A 1 3.119 1.881 0.344 1.00 0.00 C ATOM 3 C TRP A 1 1.915 2.674 -0.163 1.00 0.00 C ATOM 4 O TRP A 1 1.035 3.010 0.624 1.00 0.00 O ATOM 5 CB TRP A 1 3.966 2.768 1.264 1.00 0.00 C ATOM 6 CG TRP A 1 4.367 4.091 0.693 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.499 4.345 0.000 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.620 5.348 0.703 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.510 5.668 -0.396 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.373 6.335 0.010 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.378 5.752 1.231 1.00 0.00 C ATOM 12 CZ2 TRP A 1 3.922 7.651 -0.150 1.00 0.00 C ATOM 13 CZ3 TRP A 1 1.916 7.066 1.078 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.683 8.017 0.389 1.00 0.00 C ATOM 0 H1 TRP A 1 4.581 0.634 -0.421 1.00 0.00 H new ATOM 0 H2 TRP A 1 3.308 0.956 -1.497 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.481 2.144 -1.190 1.00 0.00 H new ATOM 0 HA TRP A 1 2.756 1.021 0.906 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.409 2.943 2.184 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.869 2.221 1.537 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.275 3.625 -0.212 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.268 6.100 -0.925 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.770 5.035 1.764 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.522 8.374 -0.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 0.961 7.349 1.494 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.319 9.027 0.275 1.00 0.00 H new ATOM 27 N TYR A 2 1.861 2.981 -1.463 1.00 0.00 N ATOM 28 CA TYR A 2 0.830 3.853 -2.021 1.00 0.00 C ATOM 29 C TYR A 2 -0.629 3.436 -1.842 1.00 0.00 C ATOM 30 O TYR A 2 -1.530 4.232 -2.101 1.00 0.00 O ATOM 31 CB TYR A 2 1.159 4.256 -3.461 1.00 0.00 C ATOM 32 CG TYR A 2 2.232 5.316 -3.562 1.00 0.00 C ATOM 33 CD1 TYR A 2 1.938 6.643 -3.231 1.00 0.00 C ATOM 34 CD2 TYR A 2 3.526 4.965 -3.987 1.00 0.00 C ATOM 35 CE1 TYR A 2 2.931 7.631 -3.325 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.526 5.945 -4.078 1.00 0.00 C ATOM 37 CZ TYR A 2 4.232 7.282 -3.747 1.00 0.00 C ATOM 38 OH TYR A 2 5.200 8.240 -3.839 1.00 0.00 O ATOM 0 H TYR A 2 2.528 2.633 -2.152 1.00 0.00 H new ATOM 0 HA TYR A 2 0.880 4.733 -1.380 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.480 3.372 -4.013 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.252 4.621 -3.944 1.00 0.00 H new ATOM 0 HD1 TYR A 2 0.944 6.908 -2.902 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.750 3.940 -4.244 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.700 8.656 -3.075 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.520 5.674 -4.402 1.00 0.00 H new ATOM 0 HH TYR A 2 6.037 7.831 -4.143 1.00 0.00 H new ATOM 48 N HIS A 3 -0.878 2.200 -1.399 1.00 0.00 N ATOM 49 CA HIS A 3 -2.231 1.745 -1.113 1.00 0.00 C ATOM 50 C HIS A 3 -2.753 2.388 0.174 1.00 0.00 C ATOM 51 O HIS A 3 -3.957 2.399 0.418 1.00 0.00 O ATOM 52 CB HIS A 3 -2.242 0.223 -1.003 1.00 0.00 C ATOM 53 CG HIS A 3 -1.265 -0.319 0.010 1.00 0.00 C ATOM 54 ND1 HIS A 3 0.128 -0.291 -0.109 1.00 0.00 N ATOM 55 CD2 HIS A 3 -1.608 -0.948 1.173 1.00 0.00 C ATOM 56 CE1 HIS A 3 0.590 -0.900 0.995 1.00 0.00 C ATOM 57 NE2 HIS A 3 -0.426 -1.308 1.779 1.00 0.00 N ATOM 0 H HIS A 3 -0.155 1.500 -1.232 1.00 0.00 H new ATOM 0 HA HIS A 3 -2.891 2.046 -1.927 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.247 -0.106 -0.738 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.014 -0.205 -1.979 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -2.607 -1.127 1.543 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.636 -1.043 1.223 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.335 -1.799 2.668 1.00 0.00 H new ATOM 65 N ARG A 4 -1.840 2.923 0.995 1.00 0.00 N ATOM 66 CA ARG A 4 -2.172 3.647 2.214 1.00 0.00 C ATOM 67 C ARG A 4 -2.279 5.148 1.963 1.00 0.00 C ATOM 68 O ARG A 4 -2.486 5.912 2.903 1.00 0.00 O ATOM 69 CB ARG A 4 -1.113 3.386 3.291 1.00 0.00 C ATOM 70 CG ARG A 4 -0.985 1.896 3.610 1.00 0.00 C ATOM 71 CD ARG A 4 0.002 1.720 4.764 1.00 0.00 C ATOM 72 NE ARG A 4 0.158 0.304 5.124 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.630 -0.353 5.980 1.00 0.00 C ATOM 74 NH1 ARG A 4 -1.653 0.252 6.581 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.398 -1.634 6.243 1.00 0.00 N ATOM 0 H ARG A 4 -0.837 2.860 0.822 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.142 3.285 2.556 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.150 3.770 2.955 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.375 3.931 4.198 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.957 1.483 3.879 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -0.639 1.351 2.732 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.970 2.135 4.483 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -0.346 2.281 5.631 1.00 0.00 H new ATOM 0 HE ARG A 4 0.922 -0.214 4.690 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -1.847 1.235 6.391 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -2.242 -0.268 7.231 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.381 -2.114 5.792 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.998 -2.137 6.896 1.00 0.00 H new ATOM 89 N LEU A 5 -2.139 5.589 0.709 1.00 0.00 N ATOM 90 CA LEU A 5 -2.146 7.010 0.401 1.00 0.00 C ATOM 91 C LEU A 5 -3.477 7.658 0.782 1.00 0.00 C ATOM 92 O LEU A 5 -3.499 8.760 1.333 1.00 0.00 O ATOM 93 CB LEU A 5 -1.867 7.197 -1.095 1.00 0.00 C ATOM 94 CG LEU A 5 -1.877 8.682 -1.470 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.628 9.370 -0.928 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.908 8.835 -2.983 1.00 0.00 C ATOM 0 H LEU A 5 -2.020 4.981 -0.101 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.368 7.501 0.986 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.900 6.761 -1.346 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.618 6.665 -1.679 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.764 9.143 -1.035 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.646 10.425 -1.201 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.603 9.276 0.158 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.259 8.901 -1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.915 9.894 -3.242 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.026 8.362 -3.415 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.805 8.359 -3.379 1.00 0.00 H new ATOM 108 N SER A 6 -4.591 6.981 0.493 1.00 0.00 N ATOM 109 CA SER A 6 -5.905 7.520 0.802 1.00 0.00 C ATOM 110 C SER A 6 -6.123 7.584 2.309 1.00 0.00 C ATOM 111 O SER A 6 -6.869 8.436 2.787 1.00 0.00 O ATOM 112 CB SER A 6 -6.973 6.644 0.152 1.00 0.00 C ATOM 113 OG SER A 6 -6.847 6.700 -1.251 1.00 0.00 O ATOM 0 H SER A 6 -4.603 6.063 0.048 1.00 0.00 H new ATOM 0 HA SER A 6 -5.974 8.534 0.408 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.870 5.614 0.495 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.965 6.982 0.451 1.00 0.00 H new ATOM 0 HG SER A 6 -7.533 6.135 -1.664 1.00 0.00 H new ATOM 119 N HIS A 7 -5.472 6.690 3.062 1.00 0.00 N ATOM 120 CA HIS A 7 -5.554 6.686 4.515 1.00 0.00 C ATOM 121 C HIS A 7 -4.747 7.848 5.082 1.00 0.00 C ATOM 122 O HIS A 7 -5.114 8.421 6.106 1.00 0.00 O ATOM 123 CB HIS A 7 -4.992 5.369 5.052 1.00 0.00 C ATOM 124 CG HIS A 7 -5.708 4.162 4.508 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.703 3.750 3.172 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.442 3.282 5.250 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.448 2.636 3.146 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.903 2.330 4.373 1.00 0.00 N ATOM 0 H HIS A 7 -4.878 5.955 2.677 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.596 6.791 4.816 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.934 5.302 4.800 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.061 5.367 6.140 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.624 3.325 6.314 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.655 2.060 2.256 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.489 1.530 4.612 1.00 0.00 H new ATOM 136 N LEU A 8 -3.648 8.189 4.404 1.00 0.00 N ATOM 137 CA LEU A 8 -2.746 9.234 4.839 1.00 0.00 C ATOM 138 C LEU A 8 -3.364 10.612 4.614 1.00 0.00 C ATOM 139 O LEU A 8 -3.331 11.457 5.508 1.00 0.00 O ATOM 140 CB LEU A 8 -1.433 9.079 4.067 1.00 0.00 C ATOM 141 CG LEU A 8 -0.346 10.050 4.529 1.00 0.00 C ATOM 142 CD1 LEU A 8 0.020 9.816 5.994 1.00 0.00 C ATOM 143 CD2 LEU A 8 0.887 9.801 3.667 1.00 0.00 C ATOM 0 H LEU A 8 -3.366 7.739 3.533 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.555 9.145 5.908 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.071 8.057 4.180 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.623 9.234 3.005 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.709 11.073 4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.795 10.522 6.293 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.862 9.961 6.617 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.389 8.798 6.119 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.685 10.479 3.970 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.218 8.770 3.794 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.640 9.976 2.620 1.00 0.00 H new ATOM 155 N HIS A 9 -3.930 10.844 3.427 1.00 0.00 N ATOM 156 CA HIS A 9 -4.566 12.113 3.125 1.00 0.00 C ATOM 157 C HIS A 9 -5.896 12.288 3.854 1.00 0.00 C ATOM 158 O HIS A 9 -6.376 13.411 3.986 1.00 0.00 O ATOM 159 CB HIS A 9 -4.703 12.257 1.609 1.00 0.00 C ATOM 160 CG HIS A 9 -3.369 12.559 0.975 1.00 0.00 C ATOM 161 ND1 HIS A 9 -2.223 11.767 1.088 1.00 0.00 N ATOM 162 CD2 HIS A 9 -3.089 13.637 0.183 1.00 0.00 C ATOM 163 CE1 HIS A 9 -1.276 12.398 0.383 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.766 13.518 -0.175 1.00 0.00 N ATOM 0 H HIS A 9 -3.957 10.166 2.665 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.933 12.919 3.496 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -5.111 11.338 1.188 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.409 13.055 1.378 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.770 14.425 -0.104 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -0.258 12.054 0.277 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.246 14.169 -0.763 1.00 0.00 H new