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 Single : A 1 TRP N :NH3+ -164:sc= -0.0257 (180deg=-0.0344) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.459 K(o=0.46,f=-2.6!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.162 K(o=-0.16,f=-1.2) USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.59 F(o=-1.2,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.470 0.409 -0.821 1.00 0.00 N ATOM 2 CA TRP A 1 2.631 0.931 0.276 1.00 0.00 C ATOM 3 C TRP A 1 1.586 1.920 -0.241 1.00 0.00 C ATOM 4 O TRP A 1 0.689 2.295 0.508 1.00 0.00 O ATOM 5 CB TRP A 1 3.496 1.618 1.336 1.00 0.00 C ATOM 6 CG TRP A 1 4.096 2.928 0.931 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.305 3.100 0.351 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.505 4.263 1.006 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.509 4.441 0.081 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.422 5.203 0.460 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.281 4.773 1.486 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.139 6.572 0.384 1.00 0.00 C ATOM 13 CZ3 TRP A 1 1.988 6.142 1.410 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.912 7.045 0.862 1.00 0.00 C ATOM 0 H1 TRP A 1 3.975 -0.441 -0.498 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.868 0.166 -1.633 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.160 1.134 -1.106 1.00 0.00 H new ATOM 0 HA TRP A 1 2.115 0.080 0.722 1.00 0.00 H new ATOM 0 HB2 TRP A 1 2.889 1.777 2.227 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.303 0.940 1.616 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.006 2.309 0.131 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.355 4.819 -0.344 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.558 4.098 1.919 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.860 7.256 -0.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.040 6.506 1.778 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.678 8.098 0.810 1.00 0.00 H new ATOM 27 N TYR A 2 1.684 2.351 -1.506 1.00 0.00 N ATOM 28 CA TYR A 2 0.817 3.393 -2.044 1.00 0.00 C ATOM 29 C TYR A 2 -0.693 3.173 -1.991 1.00 0.00 C ATOM 30 O TYR A 2 -1.454 4.113 -2.209 1.00 0.00 O ATOM 31 CB TYR A 2 1.300 3.873 -3.415 1.00 0.00 C ATOM 32 CG TYR A 2 2.500 4.793 -3.350 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.764 4.332 -3.748 1.00 0.00 C ATOM 34 CD2 TYR A 2 2.342 6.110 -2.895 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.873 5.188 -3.694 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.447 6.972 -2.839 1.00 0.00 C ATOM 37 CZ TYR A 2 4.718 6.511 -3.235 1.00 0.00 C ATOM 38 OH TYR A 2 5.797 7.343 -3.179 1.00 0.00 O ATOM 0 H TYR A 2 2.362 1.987 -2.175 1.00 0.00 H new ATOM 0 HA TYR A 2 0.934 4.197 -1.318 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.551 3.006 -4.026 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.483 4.391 -3.917 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.883 3.317 -4.096 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.368 6.461 -2.587 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.845 4.834 -4.004 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.324 7.988 -2.493 1.00 0.00 H new ATOM 0 HH TYR A 2 5.517 8.219 -2.841 1.00 0.00 H new ATOM 48 N HIS A 3 -1.143 1.949 -1.704 1.00 0.00 N ATOM 49 CA HIS A 3 -2.563 1.673 -1.545 1.00 0.00 C ATOM 50 C HIS A 3 -3.086 2.277 -0.241 1.00 0.00 C ATOM 51 O HIS A 3 -4.295 2.451 -0.089 1.00 0.00 O ATOM 52 CB HIS A 3 -2.793 0.159 -1.574 1.00 0.00 C ATOM 53 CG HIS A 3 -1.972 -0.599 -0.565 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.582 -0.752 -0.602 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.474 -1.277 0.512 1.00 0.00 C ATOM 56 CE1 HIS A 3 -0.284 -1.520 0.459 1.00 0.00 C ATOM 57 NE2 HIS A 3 -1.396 -1.851 1.140 1.00 0.00 N ATOM 0 H HIS A 3 -0.540 1.136 -1.578 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.112 2.131 -2.367 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.849 -0.042 -1.394 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.562 -0.215 -2.571 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.510 -1.347 0.809 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.715 -1.830 0.729 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -1.432 -2.429 1.979 1.00 0.00 H new ATOM 65 N ARG A 4 -2.184 2.597 0.693 1.00 0.00 N ATOM 66 CA ARG A 4 -2.525 3.235 1.956 1.00 0.00 C ATOM 67 C ARG A 4 -2.415 4.753 1.875 1.00 0.00 C ATOM 68 O ARG A 4 -2.627 5.434 2.875 1.00 0.00 O ATOM 69 CB ARG A 4 -1.630 2.697 3.076 1.00 0.00 C ATOM 70 CG ARG A 4 -1.787 1.180 3.230 1.00 0.00 C ATOM 71 CD ARG A 4 -0.929 0.669 4.386 1.00 0.00 C ATOM 72 NE ARG A 4 -1.370 1.226 5.673 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.590 1.912 6.516 1.00 0.00 C ATOM 74 NH1 ARG A 4 0.688 2.153 6.241 1.00 0.00 N ATOM 75 NH2 ARG A 4 -1.099 2.366 7.657 1.00 0.00 N ATOM 0 H ARG A 4 -1.186 2.415 0.586 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.565 2.994 2.177 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.589 2.938 2.861 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.883 3.189 4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.833 0.933 3.409 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.496 0.682 2.305 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.978 -0.419 4.424 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.114 0.935 4.212 1.00 0.00 H new ATOM 0 HE ARG A 4 -2.342 1.079 5.943 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.095 1.812 5.370 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.261 2.679 6.901 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -2.078 2.190 7.884 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.511 2.890 8.305 1.00 0.00 H new ATOM 89 N LEU A 5 -2.083 5.300 0.701 1.00 0.00 N ATOM 90 CA LEU A 5 -1.889 6.735 0.550 1.00 0.00 C ATOM 91 C LEU A 5 -3.149 7.507 0.930 1.00 0.00 C ATOM 92 O LEU A 5 -3.065 8.590 1.509 1.00 0.00 O ATOM 93 CB LEU A 5 -1.516 7.020 -0.908 1.00 0.00 C ATOM 94 CG LEU A 5 -1.366 8.519 -1.173 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.113 9.054 -0.487 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.234 8.750 -2.675 1.00 0.00 C ATOM 0 H LEU A 5 -1.944 4.765 -0.156 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.092 7.062 1.217 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.582 6.513 -1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.282 6.609 -1.566 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.242 9.036 -0.782 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.018 10.122 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.188 8.888 0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.764 8.535 -0.874 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.127 9.817 -2.871 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.356 8.222 -3.049 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.124 8.376 -3.180 1.00 0.00 H new ATOM 108 N SER A 6 -4.323 6.956 0.614 1.00 0.00 N ATOM 109 CA SER A 6 -5.580 7.620 0.920 1.00 0.00 C ATOM 110 C SER A 6 -5.824 7.696 2.423 1.00 0.00 C ATOM 111 O SER A 6 -6.564 8.561 2.882 1.00 0.00 O ATOM 112 CB SER A 6 -6.725 6.880 0.233 1.00 0.00 C ATOM 113 OG SER A 6 -6.649 7.061 -1.165 1.00 0.00 O ATOM 0 H SER A 6 -4.424 6.054 0.148 1.00 0.00 H new ATOM 0 HA SER A 6 -5.528 8.643 0.547 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.678 5.818 0.473 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.681 7.249 0.604 1.00 0.00 H new ATOM 0 HG SER A 6 -7.386 6.582 -1.597 1.00 0.00 H new ATOM 119 N HIS A 7 -5.211 6.800 3.205 1.00 0.00 N ATOM 120 CA HIS A 7 -5.366 6.816 4.653 1.00 0.00 C ATOM 121 C HIS A 7 -4.536 7.941 5.266 1.00 0.00 C ATOM 122 O HIS A 7 -4.929 8.513 6.280 1.00 0.00 O ATOM 123 CB HIS A 7 -4.937 5.463 5.224 1.00 0.00 C ATOM 124 CG HIS A 7 -5.757 4.316 4.693 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.779 3.880 3.365 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.573 3.520 5.439 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.620 2.834 3.347 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.111 2.594 4.574 1.00 0.00 N ATOM 0 H HIS A 7 -4.605 6.058 2.854 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.413 6.994 4.900 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.887 5.292 4.989 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.020 5.490 6.310 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.761 3.600 6.500 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.868 2.262 2.465 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.768 1.854 4.822 1.00 0.00 H new ATOM 136 N LEU A 8 -3.391 8.260 4.656 1.00 0.00 N ATOM 137 CA LEU A 8 -2.557 9.357 5.124 1.00 0.00 C ATOM 138 C LEU A 8 -3.203 10.682 4.743 1.00 0.00 C ATOM 139 O LEU A 8 -3.269 11.592 5.570 1.00 0.00 O ATOM 140 CB LEU A 8 -1.167 9.273 4.489 1.00 0.00 C ATOM 141 CG LEU A 8 -0.240 8.296 5.218 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.625 6.838 4.977 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.178 8.513 4.689 1.00 0.00 C ATOM 0 H LEU A 8 -3.026 7.772 3.839 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.459 9.289 6.207 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.266 8.965 3.448 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.713 10.264 4.486 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.316 8.487 6.288 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.063 6.186 5.516 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.641 6.666 5.333 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.572 6.619 3.910 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.862 7.829 5.191 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.199 8.324 3.616 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.485 9.541 4.882 1.00 0.00 H new ATOM 155 N HIS A 9 -3.685 10.799 3.500 1.00 0.00 N ATOM 156 CA HIS A 9 -4.306 12.031 3.039 1.00 0.00 C ATOM 157 C HIS A 9 -5.661 12.281 3.699 1.00 0.00 C ATOM 158 O HIS A 9 -6.162 13.402 3.655 1.00 0.00 O ATOM 159 CB HIS A 9 -4.407 12.008 1.516 1.00 0.00 C ATOM 160 CG HIS A 9 -3.084 12.308 0.861 1.00 0.00 C ATOM 161 ND1 HIS A 9 -2.870 13.266 -0.088 1.00 0.00 N flip ATOM 162 CD2 HIS A 9 -1.888 11.630 1.104 1.00 0.00 C flip ATOM 163 CE1 HIS A 9 -1.538 13.195 -0.419 1.00 0.00 C flip ATOM 164 NE2 HIS A 9 -0.978 12.214 0.308 1.00 0.00 N flip ATOM 0 H HIS A 9 -3.654 10.055 2.803 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.675 12.868 3.337 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.760 11.029 1.190 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.147 12.739 1.190 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.562 13.908 -0.475 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.729 10.809 1.788 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.030 13.820 -1.139 1.00 0.00 H new