USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 98 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= -0.0591 X(o=-0.059,f=-0.059) USER MOD Single : A 1 HIS N :NH3+ -167:sc= 0 (180deg=-0.0864) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 ----------------------------------------------------------------- ATOM 1 N HIS A 1 -6.698 6.468 -1.205 1.00 0.00 N ATOM 2 CA HIS A 1 -5.438 5.934 -0.624 1.00 0.00 C ATOM 3 C HIS A 1 -5.358 4.418 -0.780 1.00 0.00 C ATOM 4 O HIS A 1 -6.380 3.730 -0.773 1.00 0.00 O ATOM 5 CB HIS A 1 -5.384 6.315 0.856 1.00 0.00 C ATOM 6 CG HIS A 1 -5.410 7.794 1.095 1.00 0.00 C ATOM 7 ND1 HIS A 1 -4.450 8.653 0.602 1.00 0.00 N ATOM 8 CD2 HIS A 1 -6.287 8.565 1.779 1.00 0.00 C ATOM 9 CE1 HIS A 1 -4.735 9.888 0.974 1.00 0.00 C ATOM 10 NE2 HIS A 1 -5.845 9.862 1.689 1.00 0.00 N ATOM 0 H1 HIS A 1 -6.632 7.503 -1.286 1.00 0.00 H new ATOM 0 H2 HIS A 1 -6.848 6.056 -2.148 1.00 0.00 H new ATOM 0 H3 HIS A 1 -7.497 6.220 -0.588 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.589 6.364 -1.155 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -6.228 5.857 1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -4.478 5.900 1.297 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.170 8.224 2.299 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -4.158 10.769 0.734 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -6.300 10.674 2.107 1.00 0.00 H new ATOM 21 N PRO A 2 -4.137 3.874 -0.926 1.00 0.00 N ATOM 22 CA PRO A 2 -3.928 2.435 -1.085 1.00 0.00 C ATOM 23 C PRO A 2 -3.963 1.687 0.245 1.00 0.00 C ATOM 24 O PRO A 2 -3.034 0.951 0.579 1.00 0.00 O ATOM 25 CB PRO A 2 -2.533 2.364 -1.700 1.00 0.00 C ATOM 26 CG PRO A 2 -1.820 3.547 -1.141 1.00 0.00 C ATOM 27 CD PRO A 2 -2.863 4.621 -0.949 1.00 0.00 C ATOM 0 HA PRO A 2 -4.708 1.969 -1.687 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.029 1.435 -1.435 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -2.576 2.404 -2.788 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.339 3.299 -0.195 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.036 3.884 -1.819 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.705 5.171 -0.021 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.841 5.350 -1.759 1.00 0.00 H new ATOM 35 N LEU A 3 -5.042 1.875 0.998 1.00 0.00 N ATOM 36 CA LEU A 3 -5.196 1.213 2.288 1.00 0.00 C ATOM 37 C LEU A 3 -5.848 -0.160 2.140 1.00 0.00 C ATOM 38 O LEU A 3 -5.878 -0.947 3.085 1.00 0.00 O ATOM 39 CB LEU A 3 -6.001 2.100 3.246 1.00 0.00 C ATOM 40 CG LEU A 3 -7.414 2.470 2.781 1.00 0.00 C ATOM 41 CD1 LEU A 3 -8.278 1.232 2.588 1.00 0.00 C ATOM 42 CD2 LEU A 3 -8.065 3.424 3.771 1.00 0.00 C ATOM 0 H LEU A 3 -5.821 2.479 0.738 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.202 1.056 2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.076 1.590 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.442 3.020 3.416 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.328 2.969 1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.273 1.531 2.258 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.825 0.586 1.836 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.355 0.692 3.531 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.068 3.677 3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.127 2.947 4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.467 4.332 3.848 1.00 0.00 H new ATOM 54 N LYS A 4 -6.372 -0.442 0.948 1.00 0.00 N ATOM 55 CA LYS A 4 -7.023 -1.720 0.683 1.00 0.00 C ATOM 56 C LYS A 4 -6.222 -2.550 -0.317 1.00 0.00 C ATOM 57 O LYS A 4 -6.396 -3.764 -0.411 1.00 0.00 O ATOM 58 CB LYS A 4 -8.441 -1.489 0.156 1.00 0.00 C ATOM 59 CG LYS A 4 -9.197 -2.772 -0.148 1.00 0.00 C ATOM 60 CD LYS A 4 -10.596 -2.482 -0.666 1.00 0.00 C ATOM 61 CE LYS A 4 -11.355 -3.764 -0.969 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.728 -3.489 -1.478 1.00 0.00 N ATOM 0 H LYS A 4 -6.358 0.197 0.153 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.074 -2.274 1.620 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.003 -0.912 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.388 -0.885 -0.750 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.647 -3.354 -0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.260 -3.381 0.754 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.145 -1.899 0.073 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.532 -1.874 -1.568 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.804 -4.346 -1.707 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.417 -4.371 -0.066 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.213 -4.388 -1.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.263 -2.955 -0.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.668 -2.931 -2.354 1.00 0.00 H new ATOM 76 N GLN A 5 -5.341 -1.887 -1.061 1.00 0.00 N ATOM 77 CA GLN A 5 -4.513 -2.564 -2.052 1.00 0.00 C ATOM 78 C GLN A 5 -3.418 -3.391 -1.381 1.00 0.00 C ATOM 79 O GLN A 5 -2.864 -4.309 -1.985 1.00 0.00 O ATOM 80 CB GLN A 5 -3.886 -1.543 -3.004 1.00 0.00 C ATOM 81 CG GLN A 5 -3.003 -2.167 -4.072 1.00 0.00 C ATOM 82 CD GLN A 5 -2.394 -1.134 -5.000 1.00 0.00 C ATOM 83 OE1 GLN A 5 -3.107 -0.393 -5.676 1.00 0.00 O ATOM 84 NE2 GLN A 5 -1.067 -1.079 -5.036 1.00 0.00 N ATOM 0 H GLN A 5 -5.183 -0.881 -0.996 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.152 -3.239 -2.621 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.680 -0.975 -3.488 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.295 -0.834 -2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.206 -2.735 -3.593 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.591 -2.874 -4.657 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.514 -1.713 -4.458 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.601 -0.403 -5.641 1.00 0.00 H new ATOM 93 N TYR A 6 -3.112 -3.058 -0.132 1.00 0.00 N ATOM 94 CA TYR A 6 -2.082 -3.771 0.618 1.00 0.00 C ATOM 95 C TYR A 6 -0.721 -3.625 -0.054 1.00 0.00 C ATOM 96 O TYR A 6 -0.294 -4.498 -0.808 1.00 0.00 O ATOM 97 CB TYR A 6 -2.446 -5.254 0.747 1.00 0.00 C ATOM 98 CG TYR A 6 -3.757 -5.519 1.466 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.539 -4.480 1.962 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.208 -6.821 1.650 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.729 -4.732 2.617 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.398 -7.079 2.303 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.155 -6.032 2.784 1.00 0.00 C ATOM 104 OH TYR A 6 -7.340 -6.287 3.435 1.00 0.00 O ATOM 0 H TYR A 6 -3.561 -2.300 0.383 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.024 -3.332 1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.498 -5.691 -0.250 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.644 -5.767 1.278 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.210 -3.460 1.833 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.618 -7.645 1.276 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.323 -3.914 2.997 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.734 -8.097 2.436 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.494 -7.254 3.467 1.00 0.00 H new ATOM 114 N TRP A 7 -0.045 -2.515 0.226 1.00 0.00 N ATOM 115 CA TRP A 7 1.268 -2.255 -0.352 1.00 0.00 C ATOM 116 C TRP A 7 2.310 -3.217 0.210 1.00 0.00 C ATOM 117 O TRP A 7 1.983 -4.122 0.979 1.00 0.00 O ATOM 118 CB TRP A 7 1.692 -0.811 -0.078 1.00 0.00 C ATOM 119 CG TRP A 7 1.783 -0.485 1.381 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.590 -1.081 2.306 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.038 0.517 2.084 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.394 -0.513 3.541 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.445 0.472 3.431 1.00 0.00 C ATOM 124 CE3 TRP A 7 0.067 1.448 1.706 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.916 1.321 4.399 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.459 2.291 2.668 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.033 2.223 4.000 1.00 0.00 C ATOM 0 H TRP A 7 -0.385 -1.782 0.849 1.00 0.00 H new ATOM 0 HA TRP A 7 1.200 -2.409 -1.429 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.660 -0.630 -0.544 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.979 -0.135 -0.550 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.282 -1.883 2.097 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.875 -0.780 4.400 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.267 1.508 0.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.242 1.270 5.427 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.211 3.014 2.387 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.462 2.896 4.728 1.00 0.00 H new ATOM 138 N TRP A 8 3.565 -3.016 -0.177 1.00 0.00 N ATOM 139 CA TRP A 8 4.654 -3.865 0.290 1.00 0.00 C ATOM 140 C TRP A 8 5.897 -3.007 0.547 1.00 0.00 C ATOM 141 O TRP A 8 6.061 -2.451 1.633 1.00 0.00 O ATOM 142 CB TRP A 8 4.942 -4.955 -0.750 1.00 0.00 C ATOM 143 CG TRP A 8 6.021 -5.934 -0.369 1.00 0.00 C ATOM 144 CD1 TRP A 8 6.482 -6.958 -1.146 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.713 -6.051 0.891 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.456 -7.659 -0.482 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.610 -7.131 0.771 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.683 -5.342 2.101 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.460 -7.518 1.804 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.525 -5.732 3.125 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.404 -6.809 2.971 1.00 0.00 C ATOM 0 H TRP A 8 3.853 -2.272 -0.813 1.00 0.00 H new ATOM 0 HA TRP A 8 4.371 -4.350 1.224 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.022 -5.508 -0.938 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.223 -4.475 -1.688 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.130 -7.184 -2.142 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.981 -8.447 -0.861 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.013 -4.505 2.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.140 -8.349 1.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.504 -5.195 4.062 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.051 -7.086 3.790 1.00 0.00 H new ATOM 162 N ARG A 9 6.760 -2.894 -0.454 1.00 0.00 N ATOM 163 CA ARG A 9 7.975 -2.095 -0.331 1.00 0.00 C ATOM 164 C ARG A 9 7.678 -0.601 -0.479 1.00 0.00 C ATOM 165 O ARG A 9 8.165 0.210 0.309 1.00 0.00 O ATOM 166 CB ARG A 9 9.011 -2.529 -1.372 1.00 0.00 C ATOM 167 CG ARG A 9 9.437 -3.982 -1.242 1.00 0.00 C ATOM 168 CD ARG A 9 10.066 -4.257 0.114 1.00 0.00 C ATOM 169 NE ARG A 9 10.484 -5.648 0.253 1.00 0.00 N ATOM 170 CZ ARG A 9 11.064 -6.143 1.345 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.294 -5.362 2.393 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.412 -7.421 1.390 1.00 0.00 N ATOM 0 H ARG A 9 6.642 -3.345 -1.361 1.00 0.00 H new ATOM 0 HA ARG A 9 8.381 -2.263 0.667 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.601 -2.368 -2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.891 -1.892 -1.283 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.572 -4.630 -1.381 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.148 -4.226 -2.031 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.928 -3.604 0.252 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.352 -4.013 0.901 1.00 0.00 H new ATOM 0 HE ARG A 9 10.323 -6.278 -0.532 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.026 -4.378 2.364 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.738 -5.746 3.227 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.236 -8.026 0.588 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.856 -7.799 2.227 1.00 0.00 H new ATOM 186 N PRO A 10 6.875 -0.210 -1.487 1.00 0.00 N ATOM 187 CA PRO A 10 6.531 1.191 -1.717 1.00 0.00 C ATOM 188 C PRO A 10 5.359 1.649 -0.853 1.00 0.00 C ATOM 189 O PRO A 10 4.996 0.986 0.119 1.00 0.00 O ATOM 190 CB PRO A 10 6.150 1.204 -3.194 1.00 0.00 C ATOM 191 CG PRO A 10 5.565 -0.145 -3.443 1.00 0.00 C ATOM 192 CD PRO A 10 6.240 -1.095 -2.485 1.00 0.00 C ATOM 0 HA PRO A 10 7.346 1.869 -1.462 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.431 1.994 -3.411 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.020 1.382 -3.826 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.487 -0.135 -3.282 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.731 -0.454 -4.475 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.521 -1.769 -2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.977 -1.716 -2.993 1.00 0.00 H new