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 HE2:sc= -0.398 K(o=-0.4,f=-4.3!) USER MOD Single : A 1 HIS N :NH3+ 135:sc= 0.0641 (180deg=-0.0685) 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 Single : A 11 SER OG : rot -21:sc= 0.578 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -11.758 1.065 -2.235 1.00 0.00 N ATOM 2 CA HIS A 1 -10.531 0.424 -2.776 1.00 0.00 C ATOM 3 C HIS A 1 -9.863 -0.459 -1.727 1.00 0.00 C ATOM 4 O HIS A 1 -10.100 -0.300 -0.529 1.00 0.00 O ATOM 5 CB HIS A 1 -9.570 1.524 -3.236 1.00 0.00 C ATOM 6 CG HIS A 1 -9.153 2.457 -2.143 1.00 0.00 C ATOM 7 ND1 HIS A 1 -8.470 2.044 -1.016 1.00 0.00 N ATOM 8 CD2 HIS A 1 -9.324 3.795 -2.005 1.00 0.00 C ATOM 9 CE1 HIS A 1 -8.242 3.085 -0.236 1.00 0.00 C ATOM 10 NE2 HIS A 1 -8.749 4.158 -0.812 1.00 0.00 N ATOM 0 H1 HIS A 1 -11.772 2.070 -2.503 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.598 0.591 -2.625 1.00 0.00 H new ATOM 0 H3 HIS A 1 -11.764 0.983 -1.198 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.800 -0.215 -3.617 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -8.681 1.061 -3.665 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -10.045 2.099 -4.031 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -8.186 1.085 -0.817 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -9.820 4.453 -2.703 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -7.727 3.062 0.713 1.00 0.00 H new ATOM 21 N PRO A 2 -9.015 -1.405 -2.163 1.00 0.00 N ATOM 22 CA PRO A 2 -8.310 -2.314 -1.262 1.00 0.00 C ATOM 23 C PRO A 2 -7.066 -1.645 -0.668 1.00 0.00 C ATOM 24 O PRO A 2 -7.086 -0.447 -0.383 1.00 0.00 O ATOM 25 CB PRO A 2 -7.970 -3.472 -2.207 1.00 0.00 C ATOM 26 CG PRO A 2 -7.664 -2.788 -3.485 1.00 0.00 C ATOM 27 CD PRO A 2 -8.666 -1.670 -3.575 1.00 0.00 C ATOM 0 HA PRO A 2 -8.880 -2.628 -0.388 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.119 -4.050 -1.846 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.805 -4.165 -2.311 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.643 -2.405 -3.494 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.756 -3.470 -4.330 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.242 -0.789 -4.056 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.541 -1.961 -4.157 1.00 0.00 H new ATOM 35 N LEU A 3 -5.990 -2.401 -0.482 1.00 0.00 N ATOM 36 CA LEU A 3 -4.762 -1.850 0.077 1.00 0.00 C ATOM 37 C LEU A 3 -3.827 -1.329 -1.012 1.00 0.00 C ATOM 38 O LEU A 3 -2.608 -1.342 -0.851 1.00 0.00 O ATOM 39 CB LEU A 3 -4.046 -2.892 0.945 1.00 0.00 C ATOM 40 CG LEU A 3 -3.802 -4.255 0.289 1.00 0.00 C ATOM 41 CD1 LEU A 3 -2.909 -4.119 -0.933 1.00 0.00 C ATOM 42 CD2 LEU A 3 -3.190 -5.221 1.290 1.00 0.00 C ATOM 0 H LEU A 3 -5.943 -3.394 -0.709 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.042 -1.004 0.704 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.084 -2.481 1.253 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.632 -3.046 1.851 1.00 0.00 H new ATOM 0 HG LEU A 3 -4.763 -4.652 -0.038 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.752 -5.101 -1.380 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.385 -3.462 -1.660 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.949 -3.697 -0.637 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.022 -6.185 0.810 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.240 -4.823 1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.868 -5.349 2.134 1.00 0.00 H new ATOM 54 N LYS A 4 -4.406 -0.867 -2.115 1.00 0.00 N ATOM 55 CA LYS A 4 -3.626 -0.339 -3.229 1.00 0.00 C ATOM 56 C LYS A 4 -2.939 0.970 -2.869 1.00 0.00 C ATOM 57 O LYS A 4 -1.945 1.353 -3.489 1.00 0.00 O ATOM 58 CB LYS A 4 -4.530 -0.112 -4.441 1.00 0.00 C ATOM 59 CG LYS A 4 -3.833 0.585 -5.599 1.00 0.00 C ATOM 60 CD LYS A 4 -2.665 -0.234 -6.123 1.00 0.00 C ATOM 61 CE LYS A 4 -3.120 -1.589 -6.637 1.00 0.00 C ATOM 62 NZ LYS A 4 -1.983 -2.398 -7.156 1.00 0.00 N ATOM 0 H LYS A 4 -5.415 -0.847 -2.262 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.858 -1.076 -3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.912 -1.074 -4.784 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -5.391 0.483 -4.135 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -4.547 0.757 -6.404 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.476 1.563 -5.275 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.167 0.312 -6.925 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.931 -0.373 -5.329 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.616 -2.134 -5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.856 -1.448 -7.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.336 -3.315 -7.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.525 -1.890 -7.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.292 -2.555 -6.394 1.00 0.00 H new ATOM 76 N GLN A 5 -3.483 1.668 -1.890 1.00 0.00 N ATOM 77 CA GLN A 5 -2.925 2.949 -1.481 1.00 0.00 C ATOM 78 C GLN A 5 -1.886 2.805 -0.369 1.00 0.00 C ATOM 79 O GLN A 5 -1.247 3.782 0.024 1.00 0.00 O ATOM 80 CB GLN A 5 -4.048 3.883 -1.032 1.00 0.00 C ATOM 81 CG GLN A 5 -3.561 5.274 -0.682 1.00 0.00 C ATOM 82 CD GLN A 5 -4.689 6.209 -0.293 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.410 5.963 0.675 1.00 0.00 O ATOM 84 NE2 GLN A 5 -4.849 7.288 -1.050 1.00 0.00 N ATOM 0 H GLN A 5 -4.306 1.374 -1.364 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.413 3.373 -2.345 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.792 3.954 -1.825 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.547 3.451 -0.165 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.849 5.209 0.141 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.026 5.692 -1.535 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.228 7.452 -1.842 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.593 7.953 -0.839 1.00 0.00 H new ATOM 93 N TYR A 6 -1.738 1.598 0.156 1.00 0.00 N ATOM 94 CA TYR A 6 -0.800 1.348 1.248 1.00 0.00 C ATOM 95 C TYR A 6 0.597 0.943 0.776 1.00 0.00 C ATOM 96 O TYR A 6 1.524 0.884 1.582 1.00 0.00 O ATOM 97 CB TYR A 6 -1.397 0.300 2.172 1.00 0.00 C ATOM 98 CG TYR A 6 -2.651 0.799 2.846 1.00 0.00 C ATOM 99 CD1 TYR A 6 -2.592 1.520 4.030 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.891 0.586 2.269 1.00 0.00 C ATOM 101 CE1 TYR A 6 -3.741 2.003 4.629 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.046 1.063 2.858 1.00 0.00 C ATOM 103 CZ TYR A 6 -4.965 1.769 4.040 1.00 0.00 C ATOM 104 OH TYR A 6 -6.113 2.247 4.631 1.00 0.00 O ATOM 0 H TYR A 6 -2.254 0.774 -0.154 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.655 2.286 1.784 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.624 -0.601 1.602 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.663 0.022 2.929 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.633 1.707 4.491 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.957 0.037 1.341 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.680 2.560 5.552 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.006 0.884 2.396 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.889 1.997 4.088 1.00 0.00 H new ATOM 114 N TRP A 7 0.758 0.669 -0.515 1.00 0.00 N ATOM 115 CA TRP A 7 2.049 0.285 -1.056 1.00 0.00 C ATOM 116 C TRP A 7 3.005 1.472 -1.078 1.00 0.00 C ATOM 117 O TRP A 7 3.598 1.794 -2.108 1.00 0.00 O ATOM 118 CB TRP A 7 1.881 -0.269 -2.463 1.00 0.00 C ATOM 119 CG TRP A 7 0.870 -1.364 -2.548 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.485 -1.249 -2.532 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.153 -2.749 -2.605 1.00 0.00 C ATOM 122 NE1 TRP A 7 -1.063 -2.493 -2.632 1.00 0.00 N ATOM 123 CE2 TRP A 7 -0.070 -3.435 -2.669 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.333 -3.460 -2.623 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -0.133 -4.824 -2.753 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.282 -4.840 -2.700 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.053 -5.510 -2.767 1.00 0.00 C ATOM 0 H TRP A 7 0.007 0.707 -1.204 1.00 0.00 H new ATOM 0 HA TRP A 7 2.472 -0.486 -0.413 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.588 0.540 -3.132 1.00 0.00 H new ATOM 0 HB3 TRP A 7 2.842 -0.643 -2.816 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.027 -0.318 -2.453 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.064 -2.682 -2.672 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.283 -2.948 -2.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.080 -5.340 -2.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.200 -5.408 -2.709 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.040 -6.588 -2.831 1.00 0.00 H new ATOM 138 N TRP A 8 3.139 2.114 0.067 1.00 0.00 N ATOM 139 CA TRP A 8 4.009 3.269 0.213 1.00 0.00 C ATOM 140 C TRP A 8 5.478 2.872 0.067 1.00 0.00 C ATOM 141 O TRP A 8 6.280 3.633 -0.472 1.00 0.00 O ATOM 142 CB TRP A 8 3.759 3.908 1.578 1.00 0.00 C ATOM 143 CG TRP A 8 4.529 5.172 1.807 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.471 6.319 1.068 1.00 0.00 C ATOM 145 CD2 TRP A 8 5.472 5.415 2.856 1.00 0.00 C ATOM 146 NE1 TRP A 8 5.328 7.260 1.592 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.953 6.728 2.690 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.957 4.647 3.916 1.00 0.00 C ATOM 149 CZ2 TRP A 8 6.896 7.286 3.547 1.00 0.00 C ATOM 150 CZ3 TRP A 8 6.892 5.201 4.766 1.00 0.00 C ATOM 151 CH2 TRP A 8 7.354 6.509 4.579 1.00 0.00 C ATOM 0 H TRP A 8 2.649 1.851 0.922 1.00 0.00 H new ATOM 0 HA TRP A 8 3.784 3.988 -0.575 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.695 4.119 1.680 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.018 3.191 2.357 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.845 6.466 0.200 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.474 8.200 1.223 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.606 3.637 4.068 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.254 8.295 3.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.274 4.616 5.589 1.00 0.00 H new ATOM 0 HH2 TRP A 8 8.086 6.914 5.262 1.00 0.00 H new ATOM 162 N ARG A 9 5.805 1.662 0.535 1.00 0.00 N ATOM 163 CA ARG A 9 7.166 1.109 0.460 1.00 0.00 C ATOM 164 C ARG A 9 7.462 0.097 1.576 1.00 0.00 C ATOM 165 O ARG A 9 8.222 -0.846 1.361 1.00 0.00 O ATOM 166 CB ARG A 9 8.254 2.194 0.443 1.00 0.00 C ATOM 167 CG ARG A 9 8.169 3.202 1.577 1.00 0.00 C ATOM 168 CD ARG A 9 9.324 4.192 1.519 1.00 0.00 C ATOM 169 NE ARG A 9 9.474 4.801 0.195 1.00 0.00 N ATOM 170 CZ ARG A 9 8.554 5.565 -0.387 1.00 0.00 C ATOM 171 NH1 ARG A 9 7.423 5.849 0.241 1.00 0.00 N ATOM 172 NH2 ARG A 9 8.770 6.052 -1.600 1.00 0.00 N ATOM 0 H ARG A 9 5.133 1.036 0.978 1.00 0.00 H new ATOM 0 HA ARG A 9 7.196 0.583 -0.494 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.230 1.710 0.479 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.198 2.729 -0.505 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.222 3.739 1.520 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.182 2.680 2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.165 4.975 2.260 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.249 3.682 1.788 1.00 0.00 H new ATOM 0 HE ARG A 9 10.341 4.628 -0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.253 5.481 1.177 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.722 6.436 -0.211 1.00 0.00 H new ATOM 0 HH21 ARG A 9 9.641 5.841 -2.087 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.065 6.638 -2.047 1.00 0.00 H new ATOM 186 N PRO A 10 6.886 0.262 2.782 1.00 0.00 N ATOM 187 CA PRO A 10 7.126 -0.657 3.891 1.00 0.00 C ATOM 188 C PRO A 10 6.179 -1.850 3.871 1.00 0.00 C ATOM 189 O PRO A 10 6.450 -2.880 4.485 1.00 0.00 O ATOM 190 CB PRO A 10 6.870 0.220 5.109 1.00 0.00 C ATOM 191 CG PRO A 10 5.812 1.173 4.667 1.00 0.00 C ATOM 192 CD PRO A 10 5.967 1.342 3.172 1.00 0.00 C ATOM 0 HA PRO A 10 8.122 -1.098 3.862 1.00 0.00 H new ATOM 0 HB2 PRO A 10 6.539 -0.372 5.962 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.774 0.745 5.417 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.821 0.790 4.911 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.918 2.131 5.177 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.009 1.255 2.660 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.374 2.322 2.922 1.00 0.00 H new ATOM 200 N SER A 11 5.071 -1.708 3.150 1.00 0.00 N ATOM 201 CA SER A 11 4.093 -2.780 3.041 1.00 0.00 C ATOM 202 C SER A 11 4.597 -3.885 2.111 1.00 0.00 C ATOM 203 O SER A 11 3.936 -4.910 1.938 1.00 0.00 O ATOM 204 CB SER A 11 2.761 -2.232 2.525 1.00 0.00 C ATOM 205 OG SER A 11 1.794 -3.261 2.410 1.00 0.00 O ATOM 0 H SER A 11 4.830 -0.862 2.634 1.00 0.00 H new ATOM 0 HA SER A 11 3.944 -3.205 4.034 1.00 0.00 H new ATOM 0 HB2 SER A 11 2.396 -1.460 3.202 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.911 -1.760 1.554 1.00 0.00 H new ATOM 0 HG SER A 11 2.245 -4.130 2.360 1.00 0.00 H new ATOM 211 N ILE A 12 5.769 -3.670 1.514 1.00 0.00 N ATOM 212 CA ILE A 12 6.354 -4.650 0.605 1.00 0.00 C ATOM 213 C ILE A 12 7.856 -4.785 0.841 1.00 0.00 C ATOM 214 O ILE A 12 8.520 -3.742 1.022 1.00 0.00 O ATOM 215 CB ILE A 12 6.105 -4.268 -0.869 1.00 0.00 C ATOM 216 CG1 ILE A 12 6.704 -5.318 -1.808 1.00 0.00 C ATOM 217 CG2 ILE A 12 6.685 -2.894 -1.165 1.00 0.00 C ATOM 218 CD1 ILE A 12 6.132 -6.705 -1.609 1.00 0.00 C ATOM 219 OXT ILE A 12 8.354 -5.930 0.843 1.00 0.00 O ATOM 0 H ILE A 12 6.329 -2.828 1.644 1.00 0.00 H new ATOM 0 HA ILE A 12 5.869 -5.605 0.809 1.00 0.00 H new ATOM 0 HB ILE A 12 5.029 -4.234 -1.039 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.536 -5.009 -2.840 1.00 0.00 H new ATOM 0 HG13 ILE A 12 7.783 -5.354 -1.658 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.501 -2.639 -2.209 1.00 0.00 H new ATOM 0 HG22 ILE A 12 6.211 -2.153 -0.521 1.00 0.00 H new ATOM 0 HG23 ILE A 12 7.759 -2.904 -0.978 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.603 -7.396 -2.308 1.00 0.00 H new ATOM 0 HD12 ILE A 12 6.324 -7.035 -0.588 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.057 -6.684 -1.788 1.00 0.00 H new TER 231 ILE A 12