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+ -167:sc= -0.0864 (180deg=-0.0934) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.44 K(o=0.44,f=-2.5!) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc= -0.235 K(o=-0.24,f=-1.6) USER MOD Single : A 9 HIS : no HD1:sc= -0.787 K(o=-0.79,f=-0.22) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 3.615 0.871 -1.352 1.00 0.00 N ATOM 2 CA TRP A 1 2.842 1.341 -0.185 1.00 0.00 C ATOM 3 C TRP A 1 1.704 2.271 -0.607 1.00 0.00 C ATOM 4 O TRP A 1 0.853 2.593 0.220 1.00 0.00 O ATOM 5 CB TRP A 1 3.753 2.066 0.810 1.00 0.00 C ATOM 6 CG TRP A 1 4.261 3.404 0.364 1.00 0.00 C ATOM 7 CD1 TRP A 1 5.409 3.637 -0.309 1.00 0.00 C ATOM 8 CD2 TRP A 1 3.614 4.711 0.492 1.00 0.00 C ATOM 9 NE1 TRP A 1 5.529 4.982 -0.580 1.00 0.00 N ATOM 10 CE2 TRP A 1 4.443 5.694 -0.115 1.00 0.00 C ATOM 11 CE3 TRP A 1 2.409 5.160 1.063 1.00 0.00 C ATOM 12 CZ2 TRP A 1 4.096 7.051 -0.152 1.00 0.00 C ATOM 13 CZ3 TRP A 1 2.049 6.516 1.031 1.00 0.00 C ATOM 14 CH2 TRP A 1 2.888 7.462 0.426 1.00 0.00 C ATOM 0 H1 TRP A 1 4.230 0.082 -1.066 1.00 0.00 H new ATOM 0 H2 TRP A 1 2.962 0.550 -2.095 1.00 0.00 H new ATOM 0 H3 TRP A 1 4.199 1.650 -1.718 1.00 0.00 H new ATOM 0 HA TRP A 1 2.411 0.462 0.295 1.00 0.00 H new ATOM 0 HB2 TRP A 1 3.209 2.197 1.745 1.00 0.00 H new ATOM 0 HB3 TRP A 1 4.608 1.426 1.026 1.00 0.00 H new ATOM 0 HD1 TRP A 1 6.126 2.881 -0.592 1.00 0.00 H new ATOM 0 HE1 TRP A 1 6.323 5.400 -1.065 1.00 0.00 H new ATOM 0 HE3 TRP A 1 1.749 4.448 1.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.751 7.771 -0.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 1.118 6.833 1.476 1.00 0.00 H new ATOM 0 HH2 TRP A 1 2.604 8.504 0.406 1.00 0.00 H new ATOM 27 N TYR A 2 1.677 2.711 -1.871 1.00 0.00 N ATOM 28 CA TYR A 2 0.713 3.706 -2.328 1.00 0.00 C ATOM 29 C TYR A 2 -0.775 3.388 -2.181 1.00 0.00 C ATOM 30 O TYR A 2 -1.615 4.270 -2.351 1.00 0.00 O ATOM 31 CB TYR A 2 1.063 4.235 -3.718 1.00 0.00 C ATOM 32 CG TYR A 2 2.200 5.230 -3.733 1.00 0.00 C ATOM 33 CD1 TYR A 2 3.463 4.851 -4.215 1.00 0.00 C ATOM 34 CD2 TYR A 2 1.991 6.536 -3.265 1.00 0.00 C ATOM 35 CE1 TYR A 2 4.519 5.773 -4.230 1.00 0.00 C ATOM 36 CE2 TYR A 2 3.043 7.464 -3.276 1.00 0.00 C ATOM 37 CZ TYR A 2 4.313 7.086 -3.758 1.00 0.00 C ATOM 38 OH TYR A 2 5.336 7.989 -3.762 1.00 0.00 O ATOM 0 H TYR A 2 2.318 2.388 -2.596 1.00 0.00 H new ATOM 0 HA TYR A 2 0.835 4.503 -1.595 1.00 0.00 H new ATOM 0 HB2 TYR A 2 1.323 3.393 -4.360 1.00 0.00 H new ATOM 0 HB3 TYR A 2 0.179 4.704 -4.149 1.00 0.00 H new ATOM 0 HD1 TYR A 2 3.622 3.845 -4.576 1.00 0.00 H new ATOM 0 HD2 TYR A 2 1.019 6.827 -2.896 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.489 5.478 -4.602 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.880 8.469 -2.915 1.00 0.00 H new ATOM 0 HH TYR A 2 5.019 8.844 -3.404 1.00 0.00 H new ATOM 48 N HIS A 3 -1.116 2.134 -1.862 1.00 0.00 N ATOM 49 CA HIS A 3 -2.498 1.750 -1.614 1.00 0.00 C ATOM 50 C HIS A 3 -2.984 2.312 -0.277 1.00 0.00 C ATOM 51 O HIS A 3 -4.188 2.386 -0.041 1.00 0.00 O ATOM 52 CB HIS A 3 -2.617 0.226 -1.625 1.00 0.00 C ATOM 53 CG HIS A 3 -1.685 -0.460 -0.663 1.00 0.00 C ATOM 54 ND1 HIS A 3 -0.292 -0.507 -0.779 1.00 0.00 N ATOM 55 CD2 HIS A 3 -2.070 -1.166 0.440 1.00 0.00 C ATOM 56 CE1 HIS A 3 0.126 -1.241 0.263 1.00 0.00 C ATOM 57 NE2 HIS A 3 -0.916 -1.651 1.011 1.00 0.00 N ATOM 0 H HIS A 3 -0.446 1.370 -1.771 1.00 0.00 H new ATOM 0 HA HIS A 3 -3.125 2.164 -2.403 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.643 -0.051 -1.383 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.417 -0.138 -2.633 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.079 -1.314 0.794 1.00 0.00 H new ATOM 0 HE1 HIS A 3 1.160 -1.472 0.474 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -0.860 -2.222 1.854 1.00 0.00 H new ATOM 65 N ARG A 4 -2.047 2.712 0.592 1.00 0.00 N ATOM 66 CA ARG A 4 -2.351 3.330 1.880 1.00 0.00 C ATOM 67 C ARG A 4 -2.336 4.851 1.797 1.00 0.00 C ATOM 68 O ARG A 4 -2.495 5.520 2.815 1.00 0.00 O ATOM 69 CB ARG A 4 -1.355 2.860 2.940 1.00 0.00 C ATOM 70 CG ARG A 4 -1.423 1.343 3.123 1.00 0.00 C ATOM 71 CD ARG A 4 -0.456 0.893 4.219 1.00 0.00 C ATOM 72 NE ARG A 4 -0.847 1.434 5.529 1.00 0.00 N ATOM 73 CZ ARG A 4 -0.111 2.272 6.268 1.00 0.00 C ATOM 74 NH1 ARG A 4 1.078 2.701 5.850 1.00 0.00 N ATOM 75 NH2 ARG A 4 -0.571 2.688 7.443 1.00 0.00 N ATOM 0 H ARG A 4 -1.047 2.613 0.415 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.357 3.020 2.161 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.345 3.150 2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.568 3.354 3.888 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -2.439 1.047 3.382 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -1.176 0.846 2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -0.435 -0.196 4.264 1.00 0.00 H new ATOM 0 HD3 ARG A 4 0.554 1.222 3.974 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.751 1.148 5.904 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.445 2.391 4.950 1.00 0.00 H new ATOM 0 HH12 ARG A 4 1.622 3.340 6.430 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -1.480 2.368 7.777 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.015 3.327 8.011 1.00 0.00 H new ATOM 89 N LEU A 5 -2.151 5.419 0.601 1.00 0.00 N ATOM 90 CA LEU A 5 -2.054 6.861 0.451 1.00 0.00 C ATOM 91 C LEU A 5 -3.319 7.559 0.961 1.00 0.00 C ATOM 92 O LEU A 5 -3.249 8.653 1.516 1.00 0.00 O ATOM 93 CB LEU A 5 -1.814 7.172 -1.030 1.00 0.00 C ATOM 94 CG LEU A 5 -1.645 8.670 -1.285 1.00 0.00 C ATOM 95 CD1 LEU A 5 -0.301 9.155 -0.750 1.00 0.00 C ATOM 96 CD2 LEU A 5 -1.701 8.933 -2.785 1.00 0.00 C ATOM 0 H LEU A 5 -2.066 4.897 -0.271 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.224 7.238 1.049 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.923 6.644 -1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.651 6.797 -1.619 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.446 9.205 -0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.198 10.223 -0.940 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.249 8.971 0.323 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.505 8.618 -1.250 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.581 10.000 -2.972 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.899 8.385 -3.281 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.663 8.602 -3.177 1.00 0.00 H new ATOM 108 N SER A 6 -4.480 6.922 0.770 1.00 0.00 N ATOM 109 CA SER A 6 -5.749 7.477 1.211 1.00 0.00 C ATOM 110 C SER A 6 -5.839 7.506 2.739 1.00 0.00 C ATOM 111 O SER A 6 -6.563 8.326 3.299 1.00 0.00 O ATOM 112 CB SER A 6 -6.890 6.649 0.620 1.00 0.00 C ATOM 113 OG SER A 6 -8.140 7.189 1.005 1.00 0.00 O ATOM 0 H SER A 6 -4.559 6.016 0.309 1.00 0.00 H new ATOM 0 HA SER A 6 -5.826 8.506 0.860 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.812 6.634 -0.467 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.812 5.616 0.959 1.00 0.00 H new ATOM 0 HG SER A 6 -8.862 6.650 0.619 1.00 0.00 H new ATOM 119 N HIS A 7 -5.111 6.619 3.422 1.00 0.00 N ATOM 120 CA HIS A 7 -5.131 6.556 4.875 1.00 0.00 C ATOM 121 C HIS A 7 -4.331 7.702 5.479 1.00 0.00 C ATOM 122 O HIS A 7 -4.587 8.097 6.614 1.00 0.00 O ATOM 123 CB HIS A 7 -4.578 5.210 5.343 1.00 0.00 C ATOM 124 CG HIS A 7 -5.374 4.041 4.827 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.527 3.691 3.484 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.033 3.133 5.606 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.288 2.587 3.485 1.00 0.00 C ATOM 128 NE2 HIS A 7 -6.606 2.226 4.741 1.00 0.00 N ATOM 0 H HIS A 7 -4.498 5.932 2.983 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.162 6.653 5.214 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.544 5.113 5.014 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.569 5.185 6.433 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.093 3.127 6.684 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.603 2.059 2.597 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -7.173 1.421 5.007 1.00 0.00 H new ATOM 136 N LEU A 8 -3.366 8.240 4.727 1.00 0.00 N ATOM 137 CA LEU A 8 -2.575 9.381 5.165 1.00 0.00 C ATOM 138 C LEU A 8 -3.279 10.685 4.793 1.00 0.00 C ATOM 139 O LEU A 8 -3.422 11.571 5.635 1.00 0.00 O ATOM 140 CB LEU A 8 -1.189 9.344 4.510 1.00 0.00 C ATOM 141 CG LEU A 8 -0.198 8.434 5.244 1.00 0.00 C ATOM 142 CD1 LEU A 8 -0.574 6.956 5.137 1.00 0.00 C ATOM 143 CD2 LEU A 8 1.181 8.633 4.622 1.00 0.00 C ATOM 0 H LEU A 8 -3.116 7.894 3.801 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.463 9.330 6.248 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.290 9.003 3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.785 10.356 4.473 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.210 8.702 6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.160 6.354 5.674 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.561 6.799 5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.589 6.659 4.088 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.904 7.994 5.129 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.144 8.371 3.565 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.481 9.676 4.728 1.00 0.00 H new ATOM 155 N HIS A 9 -3.728 10.813 3.541 1.00 0.00 N ATOM 156 CA HIS A 9 -4.331 12.054 3.072 1.00 0.00 C ATOM 157 C HIS A 9 -5.704 12.333 3.685 1.00 0.00 C ATOM 158 O HIS A 9 -6.134 13.483 3.704 1.00 0.00 O ATOM 159 CB HIS A 9 -4.395 12.048 1.547 1.00 0.00 C ATOM 160 CG HIS A 9 -3.063 12.386 0.929 1.00 0.00 C ATOM 161 ND1 HIS A 9 -1.872 11.674 1.118 1.00 0.00 N ATOM 162 CD2 HIS A 9 -2.828 13.421 0.073 1.00 0.00 C ATOM 163 CE1 HIS A 9 -0.951 12.314 0.383 1.00 0.00 C ATOM 164 NE2 HIS A 9 -1.495 13.363 -0.256 1.00 0.00 N ATOM 0 H HIS A 9 -3.684 10.073 2.840 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.692 12.871 3.408 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.717 11.066 1.201 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.144 12.766 1.212 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -3.549 14.145 -0.278 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.087 12.025 0.314 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.004 14.005 -0.878 1.00 0.00 H new