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 :FLIP no HD1:sc= 0.0917 F(o=-0.9,f=0.092) USER MOD Single : A 1 HIS N :NH3+ -175:sc= 0.096 (180deg=0.091) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc=-0.00026 X(o=-0.00026,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -21:sc= 0.387 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -11.376 1.512 -3.636 1.00 0.00 N ATOM 2 CA HIS A 1 -10.274 0.585 -4.015 1.00 0.00 C ATOM 3 C HIS A 1 -9.630 -0.039 -2.780 1.00 0.00 C ATOM 4 O HIS A 1 -9.675 0.531 -1.691 1.00 0.00 O ATOM 5 CB HIS A 1 -9.226 1.360 -4.820 1.00 0.00 C ATOM 6 CG HIS A 1 -9.741 1.905 -6.117 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.956 1.799 -6.706 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 -8.965 2.656 -6.978 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 -10.892 2.482 -7.896 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 -9.682 2.990 -8.036 1.00 0.00 N flip ATOM 0 H1 HIS A 1 -11.851 1.856 -4.495 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.063 1.009 -3.039 1.00 0.00 H new ATOM 0 H3 HIS A 1 -10.985 2.319 -3.109 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.685 -0.223 -4.620 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.852 2.185 -4.213 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.379 0.704 -5.023 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -7.933 2.928 -6.812 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.702 2.586 -8.603 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -9.356 3.546 -8.827 1.00 0.00 H new ATOM 21 N PRO A 2 -9.024 -1.229 -2.933 1.00 0.00 N ATOM 22 CA PRO A 2 -8.370 -1.943 -1.835 1.00 0.00 C ATOM 23 C PRO A 2 -7.299 -1.107 -1.154 1.00 0.00 C ATOM 24 O PRO A 2 -7.265 0.116 -1.281 1.00 0.00 O ATOM 25 CB PRO A 2 -7.732 -3.161 -2.526 1.00 0.00 C ATOM 26 CG PRO A 2 -7.683 -2.789 -3.965 1.00 0.00 C ATOM 27 CD PRO A 2 -8.923 -1.987 -4.184 1.00 0.00 C ATOM 0 HA PRO A 2 -9.076 -2.202 -1.046 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.735 -3.363 -2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.325 -4.062 -2.369 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.789 -2.209 -4.195 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.663 -3.672 -4.603 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.837 -1.332 -5.051 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.795 -2.621 -4.348 1.00 0.00 H new ATOM 35 N LEU A 3 -6.426 -1.791 -0.436 1.00 0.00 N ATOM 36 CA LEU A 3 -5.334 -1.136 0.277 1.00 0.00 C ATOM 37 C LEU A 3 -4.077 -1.037 -0.588 1.00 0.00 C ATOM 38 O LEU A 3 -2.969 -0.882 -0.072 1.00 0.00 O ATOM 39 CB LEU A 3 -5.027 -1.879 1.583 1.00 0.00 C ATOM 40 CG LEU A 3 -4.703 -3.370 1.437 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.425 -3.580 0.637 1.00 0.00 C ATOM 42 CD2 LEU A 3 -4.585 -4.024 2.807 1.00 0.00 C ATOM 0 H LEU A 3 -6.449 -2.805 -0.329 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.654 -0.121 0.514 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.184 -1.388 2.069 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.884 -1.775 2.249 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.522 -3.840 0.892 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.221 -4.647 0.550 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.544 -3.151 -0.358 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.593 -3.092 1.145 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.355 -5.083 2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.788 -3.542 3.373 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.528 -3.917 3.344 1.00 0.00 H new ATOM 54 N LYS A 4 -4.252 -1.131 -1.903 1.00 0.00 N ATOM 55 CA LYS A 4 -3.130 -1.058 -2.834 1.00 0.00 C ATOM 56 C LYS A 4 -2.315 0.217 -2.635 1.00 0.00 C ATOM 57 O LYS A 4 -1.141 0.280 -2.994 1.00 0.00 O ATOM 58 CB LYS A 4 -3.641 -1.132 -4.274 1.00 0.00 C ATOM 59 CG LYS A 4 -2.542 -1.014 -5.318 1.00 0.00 C ATOM 60 CD LYS A 4 -3.099 -1.082 -6.729 1.00 0.00 C ATOM 61 CE LYS A 4 -3.828 -2.393 -6.980 1.00 0.00 C ATOM 62 NZ LYS A 4 -4.366 -2.474 -8.366 1.00 0.00 N ATOM 0 H LYS A 4 -5.161 -1.258 -2.348 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.475 -1.906 -2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.165 -2.077 -4.416 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.369 -0.336 -4.434 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.010 -0.072 -5.182 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.816 -1.814 -5.174 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.782 -0.248 -6.892 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.286 -0.973 -7.447 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.147 -3.226 -6.806 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.646 -2.496 -6.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -4.855 -3.382 -8.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -5.036 -1.694 -8.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.583 -2.402 -9.047 1.00 0.00 H new ATOM 76 N GLN A 5 -2.944 1.235 -2.076 1.00 0.00 N ATOM 77 CA GLN A 5 -2.271 2.506 -1.845 1.00 0.00 C ATOM 78 C GLN A 5 -1.612 2.567 -0.468 1.00 0.00 C ATOM 79 O GLN A 5 -1.025 3.586 -0.104 1.00 0.00 O ATOM 80 CB GLN A 5 -3.253 3.659 -1.993 1.00 0.00 C ATOM 81 CG GLN A 5 -4.463 3.546 -1.082 1.00 0.00 C ATOM 82 CD GLN A 5 -5.423 4.711 -1.237 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.060 5.865 -1.012 1.00 0.00 O ATOM 84 NE2 GLN A 5 -6.657 4.411 -1.628 1.00 0.00 N ATOM 0 H GLN A 5 -3.918 1.209 -1.773 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.485 2.593 -2.595 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.736 4.595 -1.782 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.591 3.707 -3.028 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.989 2.616 -1.297 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.129 3.491 -0.046 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.914 3.440 -1.803 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.347 5.152 -1.753 1.00 0.00 H new ATOM 93 N TYR A 6 -1.716 1.488 0.300 1.00 0.00 N ATOM 94 CA TYR A 6 -1.129 1.458 1.633 1.00 0.00 C ATOM 95 C TYR A 6 0.334 1.043 1.600 1.00 0.00 C ATOM 96 O TYR A 6 1.105 1.404 2.489 1.00 0.00 O ATOM 97 CB TYR A 6 -1.920 0.526 2.555 1.00 0.00 C ATOM 98 CG TYR A 6 -3.312 1.024 2.869 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.237 1.252 1.860 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.699 1.272 4.181 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.508 1.712 2.146 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.970 1.731 4.476 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.869 1.949 3.455 1.00 0.00 C ATOM 104 OH TYR A 6 -7.134 2.407 3.744 1.00 0.00 O ATOM 0 H TYR A 6 -2.196 0.631 0.026 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.179 2.473 2.027 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.991 -0.457 2.090 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.370 0.398 3.487 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.958 1.067 0.833 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.996 1.104 4.983 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.215 1.885 1.348 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.256 1.917 5.501 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.227 2.522 4.713 1.00 0.00 H new ATOM 114 N TRP A 7 0.719 0.298 0.577 1.00 0.00 N ATOM 115 CA TRP A 7 2.095 -0.141 0.451 1.00 0.00 C ATOM 116 C TRP A 7 2.906 0.835 -0.375 1.00 0.00 C ATOM 117 O TRP A 7 3.471 0.484 -1.411 1.00 0.00 O ATOM 118 CB TRP A 7 2.182 -1.548 -0.121 1.00 0.00 C ATOM 119 CG TRP A 7 1.522 -1.696 -1.443 1.00 0.00 C ATOM 120 CD1 TRP A 7 0.192 -1.696 -1.699 1.00 0.00 C ATOM 121 CD2 TRP A 7 2.179 -1.826 -2.689 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.021 -1.874 -3.050 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.195 -1.946 -3.680 1.00 0.00 C ATOM 124 CE3 TRP A 7 3.513 -1.865 -3.048 1.00 0.00 C ATOM 125 CZ2 TRP A 7 1.514 -2.103 -5.027 1.00 0.00 C ATOM 126 CZ3 TRP A 7 3.842 -2.017 -4.381 1.00 0.00 C ATOM 127 CH2 TRP A 7 2.844 -2.137 -5.360 1.00 0.00 C ATOM 0 H TRP A 7 0.101 -0.013 -0.173 1.00 0.00 H new ATOM 0 HA TRP A 7 2.523 -0.168 1.453 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.231 -1.828 -0.215 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.727 -2.246 0.582 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.584 -1.575 -0.958 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.931 -1.941 -3.505 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.286 -1.778 -2.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.744 -2.194 -5.779 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.881 -2.044 -4.674 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.128 -2.258 -6.395 1.00 0.00 H new ATOM 138 N TRP A 8 2.961 2.061 0.105 1.00 0.00 N ATOM 139 CA TRP A 8 3.706 3.111 -0.564 1.00 0.00 C ATOM 140 C TRP A 8 5.204 2.855 -0.467 1.00 0.00 C ATOM 141 O TRP A 8 5.940 3.057 -1.432 1.00 0.00 O ATOM 142 CB TRP A 8 3.368 4.458 0.062 1.00 0.00 C ATOM 143 CG TRP A 8 3.997 5.622 -0.643 1.00 0.00 C ATOM 144 CD1 TRP A 8 3.827 5.978 -1.950 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.893 6.586 -0.077 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.565 7.102 -2.233 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.227 7.494 -1.099 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.445 6.769 1.194 1.00 0.00 C ATOM 149 CZ2 TRP A 8 6.089 8.569 -0.889 1.00 0.00 C ATOM 150 CZ3 TRP A 8 6.301 7.835 1.401 1.00 0.00 C ATOM 151 CH2 TRP A 8 6.616 8.723 0.365 1.00 0.00 C ATOM 0 H TRP A 8 2.495 2.357 0.963 1.00 0.00 H new ATOM 0 HA TRP A 8 3.426 3.120 -1.617 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.286 4.587 0.064 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.691 4.457 1.103 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.203 5.453 -2.658 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.612 7.568 -3.139 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.207 6.090 2.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.332 9.255 -1.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.734 7.985 2.379 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.288 9.546 0.559 1.00 0.00 H new ATOM 162 N ARG A 9 5.654 2.426 0.710 1.00 0.00 N ATOM 163 CA ARG A 9 7.076 2.166 0.921 1.00 0.00 C ATOM 164 C ARG A 9 7.373 0.955 1.822 1.00 0.00 C ATOM 165 O ARG A 9 8.495 0.834 2.314 1.00 0.00 O ATOM 166 CB ARG A 9 7.734 3.404 1.526 1.00 0.00 C ATOM 167 CG ARG A 9 7.690 4.623 0.618 1.00 0.00 C ATOM 168 CD ARG A 9 8.486 4.397 -0.658 1.00 0.00 C ATOM 169 NE ARG A 9 8.437 5.554 -1.549 1.00 0.00 N ATOM 170 CZ ARG A 9 9.050 5.610 -2.728 1.00 0.00 C ATOM 171 NH1 ARG A 9 9.758 4.575 -3.166 1.00 0.00 N ATOM 172 NH2 ARG A 9 8.953 6.702 -3.475 1.00 0.00 N ATOM 0 H ARG A 9 5.063 2.253 1.523 1.00 0.00 H new ATOM 0 HA ARG A 9 7.486 1.930 -0.061 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.240 3.645 2.467 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.773 3.174 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.655 4.853 0.366 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.089 5.488 1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.523 4.180 -0.404 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.095 3.523 -1.178 1.00 0.00 H new ATOM 0 HE ARG A 9 7.900 6.368 -1.249 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.834 3.732 -2.597 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.226 4.624 -4.071 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.408 7.499 -3.145 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.423 6.745 -4.379 1.00 0.00 H new ATOM 186 N PRO A 10 6.418 0.033 2.062 1.00 0.00 N ATOM 187 CA PRO A 10 6.681 -1.136 2.913 1.00 0.00 C ATOM 188 C PRO A 10 7.661 -2.111 2.274 1.00 0.00 C ATOM 189 O PRO A 10 8.290 -2.915 2.963 1.00 0.00 O ATOM 190 CB PRO A 10 5.308 -1.786 3.047 1.00 0.00 C ATOM 191 CG PRO A 10 4.613 -1.400 1.795 1.00 0.00 C ATOM 192 CD PRO A 10 5.031 0.022 1.550 1.00 0.00 C ATOM 0 HA PRO A 10 7.135 -0.853 3.863 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.385 -2.869 3.145 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.778 -1.424 3.928 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.902 -2.046 0.966 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.531 -1.482 1.901 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.985 0.283 0.493 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.395 0.730 2.081 1.00 0.00 H new ATOM 200 N SER A 11 7.792 -2.032 0.956 1.00 0.00 N ATOM 201 CA SER A 11 8.700 -2.906 0.226 1.00 0.00 C ATOM 202 C SER A 11 10.152 -2.664 0.637 1.00 0.00 C ATOM 203 O SER A 11 11.039 -3.442 0.290 1.00 0.00 O ATOM 204 CB SER A 11 8.543 -2.692 -1.282 1.00 0.00 C ATOM 205 OG SER A 11 9.416 -3.537 -2.010 1.00 0.00 O ATOM 0 H SER A 11 7.281 -1.371 0.371 1.00 0.00 H new ATOM 0 HA SER A 11 8.443 -3.936 0.472 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.512 -2.890 -1.575 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.750 -1.651 -1.528 1.00 0.00 H new ATOM 0 HG SER A 11 10.152 -3.824 -1.430 1.00 0.00 H new ATOM 211 N ILE A 12 10.391 -1.582 1.380 1.00 0.00 N ATOM 212 CA ILE A 12 11.738 -1.253 1.830 1.00 0.00 C ATOM 213 C ILE A 12 11.714 -0.635 3.223 1.00 0.00 C ATOM 214 O ILE A 12 12.549 -1.035 4.063 1.00 0.00 O ATOM 215 CB ILE A 12 12.433 -0.280 0.858 1.00 0.00 C ATOM 216 CG1 ILE A 12 11.635 1.020 0.741 1.00 0.00 C ATOM 217 CG2 ILE A 12 12.605 -0.928 -0.509 1.00 0.00 C ATOM 218 CD1 ILE A 12 12.254 2.027 -0.204 1.00 0.00 C ATOM 219 OXT ILE A 12 10.862 0.246 3.465 1.00 0.00 O ATOM 0 H ILE A 12 9.672 -0.924 1.680 1.00 0.00 H new ATOM 0 HA ILE A 12 12.300 -2.186 1.859 1.00 0.00 H new ATOM 0 HB ILE A 12 13.421 -0.042 1.253 1.00 0.00 H new ATOM 0 HG12 ILE A 12 10.626 0.788 0.401 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.543 1.470 1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.097 -0.228 -1.184 1.00 0.00 H new ATOM 0 HG22 ILE A 12 13.214 -1.827 -0.411 1.00 0.00 H new ATOM 0 HG23 ILE A 12 11.627 -1.193 -0.911 1.00 0.00 H new ATOM 0 HD11 ILE A 12 11.635 2.923 -0.237 1.00 0.00 H new ATOM 0 HD12 ILE A 12 13.253 2.288 0.146 1.00 0.00 H new ATOM 0 HD13 ILE A 12 12.321 1.595 -1.203 1.00 0.00 H new