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= -0.0437 X(o=-0.044,f=-0.044) USER MOD Single : A 1 HIS N :NH3+ -150:sc= 0 (180deg=-0.333) 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 -6.044 6.788 3.079 1.00 0.00 N ATOM 2 CA HIS A 1 -5.450 5.566 3.680 1.00 0.00 C ATOM 3 C HIS A 1 -6.137 4.305 3.162 1.00 0.00 C ATOM 4 O HIS A 1 -6.959 3.705 3.856 1.00 0.00 O ATOM 5 CB HIS A 1 -5.586 5.655 5.201 1.00 0.00 C ATOM 6 CG HIS A 1 -4.893 6.842 5.796 1.00 0.00 C ATOM 7 ND1 HIS A 1 -3.538 7.062 5.675 1.00 0.00 N ATOM 8 CD2 HIS A 1 -5.377 7.879 6.520 1.00 0.00 C ATOM 9 CE1 HIS A 1 -3.217 8.182 6.299 1.00 0.00 C ATOM 10 NE2 HIS A 1 -4.315 8.697 6.819 1.00 0.00 N ATOM 0 H1 HIS A 1 -5.318 7.530 3.013 1.00 0.00 H new ATOM 0 H2 HIS A 1 -6.402 6.568 2.128 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.828 7.122 3.675 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.399 5.505 3.399 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -6.644 5.694 5.461 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -5.181 4.747 5.647 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -6.406 8.034 6.808 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -2.225 8.604 6.371 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -4.367 9.563 7.356 1.00 0.00 H new ATOM 21 N PRO A 2 -5.809 3.884 1.929 1.00 0.00 N ATOM 22 CA PRO A 2 -6.399 2.688 1.319 1.00 0.00 C ATOM 23 C PRO A 2 -5.900 1.402 1.970 1.00 0.00 C ATOM 24 O PRO A 2 -4.717 1.075 1.894 1.00 0.00 O ATOM 25 CB PRO A 2 -5.935 2.766 -0.136 1.00 0.00 C ATOM 26 CG PRO A 2 -4.670 3.549 -0.088 1.00 0.00 C ATOM 27 CD PRO A 2 -4.837 4.540 1.032 1.00 0.00 C ATOM 0 HA PRO A 2 -7.483 2.663 1.433 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.770 1.772 -0.553 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -6.680 3.255 -0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.815 2.898 0.092 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.490 4.058 -1.035 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.892 4.736 1.539 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.209 5.498 0.669 1.00 0.00 H new ATOM 35 N LEU A 3 -6.813 0.675 2.607 1.00 0.00 N ATOM 36 CA LEU A 3 -6.466 -0.577 3.271 1.00 0.00 C ATOM 37 C LEU A 3 -6.713 -1.781 2.364 1.00 0.00 C ATOM 38 O LEU A 3 -6.701 -2.924 2.822 1.00 0.00 O ATOM 39 CB LEU A 3 -7.248 -0.712 4.583 1.00 0.00 C ATOM 40 CG LEU A 3 -8.774 -0.696 4.452 1.00 0.00 C ATOM 41 CD1 LEU A 3 -9.271 -1.846 3.588 1.00 0.00 C ATOM 42 CD2 LEU A 3 -9.424 -0.742 5.827 1.00 0.00 C ATOM 0 H LEU A 3 -7.798 0.931 2.677 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.400 -0.556 3.497 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.953 -1.644 5.066 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -6.950 0.100 5.247 1.00 0.00 H new ATOM 0 HG LEU A 3 -9.057 0.234 3.960 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -10.358 -1.804 3.516 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.838 -1.765 2.591 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.973 -2.794 4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.508 -0.730 5.717 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.121 -1.654 6.342 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -9.108 0.125 6.408 1.00 0.00 H new ATOM 54 N LYS A 4 -6.935 -1.524 1.078 1.00 0.00 N ATOM 55 CA LYS A 4 -7.183 -2.593 0.116 1.00 0.00 C ATOM 56 C LYS A 4 -6.028 -2.727 -0.874 1.00 0.00 C ATOM 57 O LYS A 4 -5.889 -3.751 -1.542 1.00 0.00 O ATOM 58 CB LYS A 4 -8.489 -2.334 -0.637 1.00 0.00 C ATOM 59 CG LYS A 4 -8.825 -3.405 -1.662 1.00 0.00 C ATOM 60 CD LYS A 4 -10.129 -3.099 -2.380 1.00 0.00 C ATOM 61 CE LYS A 4 -10.465 -4.172 -3.405 1.00 0.00 C ATOM 62 NZ LYS A 4 -11.741 -3.881 -4.115 1.00 0.00 N ATOM 0 H LYS A 4 -6.948 -0.586 0.678 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.266 -3.529 0.669 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.305 -2.263 0.082 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.423 -1.369 -1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.017 -3.480 -2.390 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -8.899 -4.373 -1.167 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.937 -3.023 -1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.054 -2.131 -2.876 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -9.655 -4.248 -4.130 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -10.539 -5.139 -2.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -11.934 -4.635 -4.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.519 -3.834 -3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.662 -2.970 -4.611 1.00 0.00 H new ATOM 76 N GLN A 5 -5.203 -1.689 -0.966 1.00 0.00 N ATOM 77 CA GLN A 5 -4.064 -1.696 -1.876 1.00 0.00 C ATOM 78 C GLN A 5 -3.004 -2.692 -1.420 1.00 0.00 C ATOM 79 O GLN A 5 -2.247 -3.225 -2.230 1.00 0.00 O ATOM 80 CB GLN A 5 -3.458 -0.295 -1.981 1.00 0.00 C ATOM 81 CG GLN A 5 -2.261 -0.216 -2.915 1.00 0.00 C ATOM 82 CD GLN A 5 -1.679 1.181 -3.000 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.361 2.127 -3.396 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.411 1.318 -2.628 1.00 0.00 N ATOM 0 H GLN A 5 -5.302 -0.832 -0.421 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.421 -2.003 -2.859 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.225 0.398 -2.328 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.155 0.036 -0.988 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.491 -0.906 -2.571 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.560 -0.542 -3.911 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.117 0.507 -2.306 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.035 2.235 -2.664 1.00 0.00 H new ATOM 93 N TYR A 6 -2.958 -2.935 -0.117 1.00 0.00 N ATOM 94 CA TYR A 6 -1.992 -3.868 0.456 1.00 0.00 C ATOM 95 C TYR A 6 -0.564 -3.459 0.102 1.00 0.00 C ATOM 96 O TYR A 6 0.147 -4.186 -0.593 1.00 0.00 O ATOM 97 CB TYR A 6 -2.266 -5.292 -0.039 1.00 0.00 C ATOM 98 CG TYR A 6 -3.639 -5.831 0.321 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.550 -5.074 1.053 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.019 -7.109 -0.072 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.797 -5.577 1.379 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.264 -7.616 0.251 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.148 -6.846 0.975 1.00 0.00 C ATOM 104 OH TYR A 6 -7.388 -7.348 1.298 1.00 0.00 O ATOM 0 H TYR A 6 -3.578 -2.499 0.565 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.100 -3.842 1.540 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.154 -5.314 -1.123 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.508 -5.958 0.373 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.279 -4.078 1.371 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.330 -7.717 -0.640 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.492 -4.977 1.948 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.542 -8.611 -0.063 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.478 -8.255 0.937 1.00 0.00 H new ATOM 114 N TRP A 7 -0.150 -2.291 0.582 1.00 0.00 N ATOM 115 CA TRP A 7 1.192 -1.789 0.314 1.00 0.00 C ATOM 116 C TRP A 7 2.250 -2.731 0.879 1.00 0.00 C ATOM 117 O TRP A 7 1.994 -3.473 1.826 1.00 0.00 O ATOM 118 CB TRP A 7 1.368 -0.391 0.909 1.00 0.00 C ATOM 119 CG TRP A 7 1.172 -0.347 2.394 1.00 0.00 C ATOM 120 CD1 TRP A 7 1.887 -1.030 3.335 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.198 0.422 3.107 1.00 0.00 C ATOM 122 NE1 TRP A 7 1.415 -0.734 4.591 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.379 0.156 4.478 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.808 1.311 2.721 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -0.410 0.746 5.462 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -1.591 1.896 3.699 1.00 0.00 C ATOM 127 CH2 TRP A 7 -1.388 1.612 5.054 1.00 0.00 C ATOM 0 H TRP A 7 -0.724 -1.675 1.158 1.00 0.00 H new ATOM 0 HA TRP A 7 1.320 -1.734 -0.767 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.367 -0.026 0.671 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.659 0.289 0.436 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.704 -1.704 3.123 1.00 0.00 H new ATOM 0 HE1 TRP A 7 1.777 -1.115 5.465 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.971 1.537 1.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.256 0.528 6.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.373 2.584 3.412 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.016 2.086 5.793 1.00 0.00 H new ATOM 138 N TRP A 8 3.441 -2.693 0.290 1.00 0.00 N ATOM 139 CA TRP A 8 4.541 -3.541 0.732 1.00 0.00 C ATOM 140 C TRP A 8 5.876 -2.833 0.471 1.00 0.00 C ATOM 141 O TRP A 8 6.306 -2.000 1.268 1.00 0.00 O ATOM 142 CB TRP A 8 4.482 -4.890 0.003 1.00 0.00 C ATOM 143 CG TRP A 8 5.550 -5.878 0.398 1.00 0.00 C ATOM 144 CD1 TRP A 8 5.725 -7.120 -0.139 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.527 -5.760 1.453 1.00 0.00 C ATOM 146 NE1 TRP A 8 6.784 -7.755 0.461 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.287 -6.948 1.445 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.855 -4.767 2.387 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.341 -7.169 2.327 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.899 -4.992 3.264 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.632 -6.182 3.227 1.00 0.00 C ATOM 0 H TRP A 8 3.669 -2.083 -0.495 1.00 0.00 H new ATOM 0 HA TRP A 8 4.454 -3.727 1.803 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.507 -5.341 0.185 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.555 -4.709 -1.069 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.117 -7.543 -0.925 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.139 -8.679 0.213 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.300 -3.841 2.420 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.909 -8.087 2.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.153 -4.235 3.991 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.445 -6.324 3.924 1.00 0.00 H new ATOM 162 N ARG A 9 6.523 -3.161 -0.642 1.00 0.00 N ATOM 163 CA ARG A 9 7.801 -2.547 -0.991 1.00 0.00 C ATOM 164 C ARG A 9 7.681 -1.024 -1.072 1.00 0.00 C ATOM 165 O ARG A 9 8.505 -0.304 -0.509 1.00 0.00 O ATOM 166 CB ARG A 9 8.320 -3.106 -2.319 1.00 0.00 C ATOM 167 CG ARG A 9 8.544 -4.609 -2.300 1.00 0.00 C ATOM 168 CD ARG A 9 9.563 -5.007 -1.245 1.00 0.00 C ATOM 169 NE ARG A 9 9.788 -6.451 -1.218 1.00 0.00 N ATOM 170 CZ ARG A 9 10.632 -7.055 -0.385 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.334 -6.345 0.489 1.00 0.00 N ATOM 172 NH2 ARG A 9 10.775 -8.373 -0.427 1.00 0.00 N ATOM 0 H ARG A 9 6.185 -3.847 -1.317 1.00 0.00 H new ATOM 0 HA ARG A 9 8.513 -2.790 -0.202 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.609 -2.863 -3.109 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.258 -2.610 -2.571 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.599 -5.116 -2.104 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.886 -4.939 -3.281 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.506 -4.497 -1.441 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.219 -4.675 -0.265 1.00 0.00 H new ATOM 0 HE ARG A 9 9.267 -7.030 -1.877 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.228 -5.331 0.525 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.979 -6.813 1.125 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.238 -8.923 -1.098 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.422 -8.836 0.211 1.00 0.00 H new ATOM 186 N PRO A 10 6.651 -0.507 -1.770 1.00 0.00 N ATOM 187 CA PRO A 10 6.442 0.932 -1.907 1.00 0.00 C ATOM 188 C PRO A 10 5.707 1.522 -0.708 1.00 0.00 C ATOM 189 O PRO A 10 5.612 0.893 0.346 1.00 0.00 O ATOM 190 CB PRO A 10 5.586 1.026 -3.167 1.00 0.00 C ATOM 191 CG PRO A 10 4.770 -0.220 -3.157 1.00 0.00 C ATOM 192 CD PRO A 10 5.606 -1.277 -2.477 1.00 0.00 C ATOM 0 HA PRO A 10 7.377 1.490 -1.963 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.954 1.914 -3.152 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.204 1.089 -4.063 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.832 -0.065 -2.623 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.513 -0.523 -4.172 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.011 -1.872 -1.784 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.040 -1.969 -3.199 1.00 0.00 H new