USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 114 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 HIS : no HD1:sc= 0.41 K(o=0.41,f=-3.2!) USER MOD Single : A 1 HIS N :NH3+ 157:sc= 1.22 (180deg=0.616) USER MOD Single : A 4 LYS NZ :NH3+ -126:sc= -2.74 (180deg=-5.04!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -12.038 0.350 -0.202 1.00 0.00 N ATOM 2 CA HIS A 1 -10.785 1.121 -0.424 1.00 0.00 C ATOM 3 C HIS A 1 -9.558 0.219 -0.319 1.00 0.00 C ATOM 4 O HIS A 1 -8.879 0.201 0.707 1.00 0.00 O ATOM 5 CB HIS A 1 -10.705 2.241 0.616 1.00 0.00 C ATOM 6 CG HIS A 1 -11.855 3.197 0.555 1.00 0.00 C ATOM 7 ND1 HIS A 1 -13.169 2.808 0.709 1.00 0.00 N ATOM 8 CD2 HIS A 1 -11.884 4.537 0.355 1.00 0.00 C ATOM 9 CE1 HIS A 1 -13.955 3.864 0.607 1.00 0.00 C ATOM 10 NE2 HIS A 1 -13.201 4.926 0.393 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.793 0.996 0.107 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.321 -0.115 -1.088 1.00 0.00 H new ATOM 0 H3 HIS A 1 -11.877 -0.370 0.531 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.801 1.543 -1.429 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -10.663 1.799 1.611 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -9.776 2.793 0.473 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -11.031 5.179 0.195 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -15.032 3.860 0.685 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -13.541 5.880 0.275 1.00 0.00 H new ATOM 21 N PRO A 2 -9.266 -0.553 -1.386 1.00 0.00 N ATOM 22 CA PRO A 2 -8.137 -1.473 -1.442 1.00 0.00 C ATOM 23 C PRO A 2 -6.907 -0.980 -0.704 1.00 0.00 C ATOM 24 O PRO A 2 -6.754 0.208 -0.419 1.00 0.00 O ATOM 25 CB PRO A 2 -7.839 -1.589 -2.945 1.00 0.00 C ATOM 26 CG PRO A 2 -8.933 -0.844 -3.645 1.00 0.00 C ATOM 27 CD PRO A 2 -10.017 -0.618 -2.632 1.00 0.00 C ATOM 0 HA PRO A 2 -8.384 -2.417 -0.956 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.864 -1.164 -3.183 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.816 -2.633 -3.258 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -8.566 0.104 -4.037 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.309 -1.416 -4.493 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.568 0.303 -2.824 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.745 -1.429 -2.627 1.00 0.00 H new ATOM 35 N LEU A 3 -6.037 -1.925 -0.411 1.00 0.00 N ATOM 36 CA LEU A 3 -4.794 -1.636 0.293 1.00 0.00 C ATOM 37 C LEU A 3 -3.655 -1.321 -0.675 1.00 0.00 C ATOM 38 O LEU A 3 -2.559 -0.959 -0.248 1.00 0.00 O ATOM 39 CB LEU A 3 -4.381 -2.796 1.208 1.00 0.00 C ATOM 40 CG LEU A 3 -4.186 -4.154 0.525 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.372 -5.081 1.414 1.00 0.00 C ATOM 42 CD2 LEU A 3 -5.528 -4.799 0.203 1.00 0.00 C ATOM 0 H LEU A 3 -6.165 -2.908 -0.650 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.985 -0.755 0.906 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.450 -2.526 1.707 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.138 -2.907 1.984 1.00 0.00 H new ATOM 0 HG LEU A 3 -3.647 -3.987 -0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.242 -6.042 0.916 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.395 -4.636 1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.894 -5.230 2.359 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.362 -5.761 -0.281 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.090 -4.948 1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.093 -4.149 -0.465 1.00 0.00 H new ATOM 54 N LYS A 4 -3.907 -1.469 -1.975 1.00 0.00 N ATOM 55 CA LYS A 4 -2.885 -1.207 -2.984 1.00 0.00 C ATOM 56 C LYS A 4 -2.241 0.156 -2.786 1.00 0.00 C ATOM 57 O LYS A 4 -1.052 0.342 -3.045 1.00 0.00 O ATOM 58 CB LYS A 4 -3.483 -1.276 -4.384 1.00 0.00 C ATOM 59 CG LYS A 4 -4.139 -2.606 -4.704 1.00 0.00 C ATOM 60 CD LYS A 4 -4.589 -2.669 -6.156 1.00 0.00 C ATOM 61 CE LYS A 4 -5.581 -1.565 -6.486 1.00 0.00 C ATOM 62 NZ LYS A 4 -6.816 -1.657 -5.659 1.00 0.00 N ATOM 0 H LYS A 4 -4.807 -1.768 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.120 -1.975 -2.873 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.221 -0.482 -4.493 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.697 -1.084 -5.115 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.438 -3.416 -4.503 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.997 -2.757 -4.049 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.721 -2.586 -6.810 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -5.045 -3.639 -6.354 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.110 -0.595 -6.327 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.847 -1.621 -7.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.649 -1.677 -6.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.788 -2.527 -5.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.874 -0.832 -5.029 1.00 0.00 H new ATOM 76 N GLN A 5 -3.040 1.100 -2.333 1.00 0.00 N ATOM 77 CA GLN A 5 -2.568 2.457 -2.100 1.00 0.00 C ATOM 78 C GLN A 5 -1.778 2.567 -0.799 1.00 0.00 C ATOM 79 O GLN A 5 -1.243 3.629 -0.479 1.00 0.00 O ATOM 80 CB GLN A 5 -3.750 3.420 -2.073 1.00 0.00 C ATOM 81 CG GLN A 5 -4.822 3.039 -1.065 1.00 0.00 C ATOM 82 CD GLN A 5 -5.972 4.027 -1.038 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.780 5.211 -0.758 1.00 0.00 O ATOM 84 NE2 GLN A 5 -7.174 3.544 -1.328 1.00 0.00 N ATOM 0 H GLN A 5 -4.026 0.955 -2.116 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.898 2.720 -2.918 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.387 4.422 -1.843 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.196 3.463 -3.067 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.205 2.047 -1.305 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.377 2.977 -0.072 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.286 2.556 -1.554 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.986 4.161 -1.325 1.00 0.00 H new ATOM 93 N TYR A 6 -1.701 1.471 -0.054 1.00 0.00 N ATOM 94 CA TYR A 6 -0.966 1.463 1.208 1.00 0.00 C ATOM 95 C TYR A 6 0.491 1.066 0.996 1.00 0.00 C ATOM 96 O TYR A 6 1.353 1.369 1.821 1.00 0.00 O ATOM 97 CB TYR A 6 -1.632 0.528 2.216 1.00 0.00 C ATOM 98 CG TYR A 6 -2.998 0.999 2.662 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.026 1.181 1.746 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.256 1.266 4.000 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.273 1.615 2.153 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.501 1.700 4.414 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.506 1.873 3.487 1.00 0.00 C ATOM 104 OH TYR A 6 -6.747 2.304 3.895 1.00 0.00 O ATOM 0 H TYR A 6 -2.135 0.581 -0.298 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.985 2.476 1.609 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.725 -0.464 1.774 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.987 0.429 3.089 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.848 0.980 0.700 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.471 1.132 4.729 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.062 1.752 1.429 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.685 1.903 5.459 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.744 2.438 4.866 1.00 0.00 H new ATOM 114 N TRP A 7 0.757 0.386 -0.111 1.00 0.00 N ATOM 115 CA TRP A 7 2.092 -0.058 -0.441 1.00 0.00 C ATOM 116 C TRP A 7 2.955 1.101 -0.901 1.00 0.00 C ATOM 117 O TRP A 7 3.542 1.075 -1.983 1.00 0.00 O ATOM 118 CB TRP A 7 2.021 -1.129 -1.521 1.00 0.00 C ATOM 119 CG TRP A 7 1.079 -2.238 -1.176 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.283 -2.219 -1.222 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.441 -3.510 -0.673 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.785 -3.436 -0.821 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.264 -4.246 -0.470 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.660 -4.092 -0.394 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.280 -5.554 0.008 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.690 -5.388 0.086 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.503 -6.110 0.281 1.00 0.00 C ATOM 0 H TRP A 7 0.050 0.130 -0.800 1.00 0.00 H new ATOM 0 HA TRP A 7 2.550 -0.478 0.454 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.708 -0.672 -2.460 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.017 -1.541 -1.683 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.881 -1.373 -1.528 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.772 -3.692 -0.790 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.577 -3.543 -0.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.635 -6.108 0.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.639 -5.850 0.314 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.554 -7.123 0.653 1.00 0.00 H new ATOM 138 N TRP A 8 3.023 2.108 -0.058 1.00 0.00 N ATOM 139 CA TRP A 8 3.810 3.294 -0.337 1.00 0.00 C ATOM 140 C TRP A 8 5.197 3.162 0.269 1.00 0.00 C ATOM 141 O TRP A 8 6.176 3.674 -0.274 1.00 0.00 O ATOM 142 CB TRP A 8 3.097 4.512 0.232 1.00 0.00 C ATOM 143 CG TRP A 8 3.765 5.813 -0.097 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.031 6.306 -1.342 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.245 6.791 0.834 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.651 7.529 -1.242 1.00 0.00 N ATOM 147 CE2 TRP A 8 4.793 7.848 0.083 1.00 0.00 C ATOM 148 CE3 TRP A 8 4.264 6.875 2.229 1.00 0.00 C ATOM 149 CZ2 TRP A 8 5.356 8.973 0.681 1.00 0.00 C ATOM 150 CZ3 TRP A 8 4.823 7.993 2.821 1.00 0.00 C ATOM 151 CH2 TRP A 8 5.361 9.028 2.047 1.00 0.00 C ATOM 0 H TRP A 8 2.537 2.130 0.838 1.00 0.00 H new ATOM 0 HA TRP A 8 3.920 3.410 -1.415 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.075 4.533 -0.147 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.033 4.411 1.315 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.790 5.808 -2.270 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.956 8.105 -2.027 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.850 6.082 2.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.773 9.773 0.087 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.845 8.069 3.898 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.789 9.888 2.540 1.00 0.00 H new ATOM 162 N ARG A 9 5.274 2.472 1.403 1.00 0.00 N ATOM 163 CA ARG A 9 6.547 2.275 2.085 1.00 0.00 C ATOM 164 C ARG A 9 6.769 0.826 2.534 1.00 0.00 C ATOM 165 O ARG A 9 7.608 0.580 3.403 1.00 0.00 O ATOM 166 CB ARG A 9 6.635 3.191 3.301 1.00 0.00 C ATOM 167 CG ARG A 9 6.600 4.669 2.953 1.00 0.00 C ATOM 168 CD ARG A 9 7.758 5.055 2.049 1.00 0.00 C ATOM 169 NE ARG A 9 9.054 4.787 2.670 1.00 0.00 N ATOM 170 CZ ARG A 9 10.224 5.025 2.080 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.264 5.537 0.856 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.354 4.751 2.714 1.00 0.00 N ATOM 0 H ARG A 9 4.474 2.042 1.867 1.00 0.00 H new ATOM 0 HA ARG A 9 7.326 2.518 1.362 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.809 2.966 3.976 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.556 2.975 3.842 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.657 4.906 2.460 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.638 5.260 3.868 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.685 4.504 1.112 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.687 6.114 1.802 1.00 0.00 H new ATOM 0 HE ARG A 9 9.063 4.394 3.611 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.396 5.750 0.364 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.162 5.718 0.408 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.329 4.357 3.655 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.250 4.933 2.262 1.00 0.00 H new ATOM 186 N PRO A 10 6.050 -0.164 1.970 1.00 0.00 N ATOM 187 CA PRO A 10 6.233 -1.568 2.363 1.00 0.00 C ATOM 188 C PRO A 10 7.573 -2.115 1.904 1.00 0.00 C ATOM 189 O PRO A 10 8.147 -3.000 2.538 1.00 0.00 O ATOM 190 CB PRO A 10 5.093 -2.280 1.643 1.00 0.00 C ATOM 191 CG PRO A 10 4.869 -1.446 0.436 1.00 0.00 C ATOM 192 CD PRO A 10 5.017 -0.031 0.920 1.00 0.00 C ATOM 0 HA PRO A 10 6.222 -1.701 3.445 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.362 -3.303 1.379 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.199 -2.335 2.264 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.594 -1.676 -0.345 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.879 -1.619 0.013 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.332 0.641 0.122 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.082 0.363 1.317 1.00 0.00 H new ATOM 200 N SER A 11 8.070 -1.575 0.800 1.00 0.00 N ATOM 201 CA SER A 11 9.350 -1.999 0.253 1.00 0.00 C ATOM 202 C SER A 11 10.469 -1.845 1.285 1.00 0.00 C ATOM 203 O SER A 11 11.561 -2.389 1.111 1.00 0.00 O ATOM 204 CB SER A 11 9.683 -1.191 -1.003 1.00 0.00 C ATOM 205 OG SER A 11 8.690 -1.369 -2.000 1.00 0.00 O ATOM 0 H SER A 11 7.605 -0.841 0.265 1.00 0.00 H new ATOM 0 HA SER A 11 9.270 -3.054 -0.010 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.763 -0.134 -0.749 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.653 -1.500 -1.392 1.00 0.00 H new ATOM 0 HG SER A 11 8.924 -0.842 -2.792 1.00 0.00 H new ATOM 211 N ILE A 12 10.196 -1.104 2.360 1.00 0.00 N ATOM 212 CA ILE A 12 11.188 -0.890 3.408 1.00 0.00 C ATOM 213 C ILE A 12 11.620 -2.221 4.019 1.00 0.00 C ATOM 214 O ILE A 12 12.833 -2.518 3.989 1.00 0.00 O ATOM 215 CB ILE A 12 10.637 0.039 4.516 1.00 0.00 C ATOM 216 CG1 ILE A 12 11.718 0.372 5.554 1.00 0.00 C ATOM 217 CG2 ILE A 12 9.430 -0.596 5.191 1.00 0.00 C ATOM 218 CD1 ILE A 12 12.190 -0.814 6.369 1.00 0.00 C ATOM 219 OXT ILE A 12 10.741 -2.953 4.522 1.00 0.00 O ATOM 0 H ILE A 12 9.300 -0.645 2.525 1.00 0.00 H new ATOM 0 HA ILE A 12 12.053 -0.410 2.951 1.00 0.00 H new ATOM 0 HB ILE A 12 10.326 0.972 4.046 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.575 0.809 5.041 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.331 1.132 6.232 1.00 0.00 H new ATOM 0 HG21 ILE A 12 9.055 0.071 5.968 1.00 0.00 H new ATOM 0 HG22 ILE A 12 8.648 -0.768 4.451 1.00 0.00 H new ATOM 0 HG23 ILE A 12 9.721 -1.546 5.638 1.00 0.00 H new ATOM 0 HD11 ILE A 12 12.953 -0.489 7.077 1.00 0.00 H new ATOM 0 HD12 ILE A 12 11.347 -1.240 6.914 1.00 0.00 H new ATOM 0 HD13 ILE A 12 12.610 -1.568 5.704 1.00 0.00 H new TER 231 ILE A 12