USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=3 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= -0.0625 X(o=-0.062,f=-0.062) USER MOD Single : A 1 HIS N :NH3+ -142:sc= -2.76! (180deg=-6.16!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -1.66 K(o=-1.7,f=-0.17) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -24:sc= 0.769 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.508 5.447 3.853 1.00 0.00 N ATOM 2 CA HIS A 1 -4.997 5.455 3.894 1.00 0.00 C ATOM 3 C HIS A 1 -5.594 4.261 3.145 1.00 0.00 C ATOM 4 O HIS A 1 -6.479 3.581 3.665 1.00 0.00 O ATOM 5 CB HIS A 1 -5.505 6.769 3.295 1.00 0.00 C ATOM 6 CG HIS A 1 -5.023 7.985 4.025 1.00 0.00 C ATOM 7 ND1 HIS A 1 -5.294 8.220 5.357 1.00 0.00 N ATOM 8 CD2 HIS A 1 -4.282 9.037 3.602 1.00 0.00 C ATOM 9 CE1 HIS A 1 -4.742 9.364 5.721 1.00 0.00 C ATOM 10 NE2 HIS A 1 -4.121 9.878 4.675 1.00 0.00 N ATOM 0 H1 HIS A 1 -3.134 5.771 4.768 1.00 0.00 H new ATOM 0 H2 HIS A 1 -3.171 4.482 3.663 1.00 0.00 H new ATOM 0 H3 HIS A 1 -3.178 6.083 3.099 1.00 0.00 H new ATOM 0 HA HIS A 1 -5.315 5.372 4.933 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -5.188 6.831 2.254 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -6.595 6.762 3.297 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -3.891 9.186 2.606 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -4.790 9.804 6.706 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -3.605 10.758 4.666 1.00 0.00 H new ATOM 21 N PRO A 2 -5.128 3.984 1.910 1.00 0.00 N ATOM 22 CA PRO A 2 -5.641 2.865 1.117 1.00 0.00 C ATOM 23 C PRO A 2 -5.036 1.530 1.538 1.00 0.00 C ATOM 24 O PRO A 2 -4.075 1.054 0.933 1.00 0.00 O ATOM 25 CB PRO A 2 -5.208 3.226 -0.301 1.00 0.00 C ATOM 26 CG PRO A 2 -3.946 3.995 -0.122 1.00 0.00 C ATOM 27 CD PRO A 2 -4.075 4.730 1.190 1.00 0.00 C ATOM 0 HA PRO A 2 -6.717 2.734 1.234 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.046 2.334 -0.906 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.967 3.822 -0.808 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.084 3.328 -0.110 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.797 4.694 -0.945 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -3.136 4.730 1.743 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.356 5.772 1.039 1.00 0.00 H new ATOM 35 N LEU A 3 -5.606 0.931 2.578 1.00 0.00 N ATOM 36 CA LEU A 3 -5.122 -0.351 3.080 1.00 0.00 C ATOM 37 C LEU A 3 -5.631 -1.516 2.232 1.00 0.00 C ATOM 38 O LEU A 3 -5.186 -2.652 2.398 1.00 0.00 O ATOM 39 CB LEU A 3 -5.524 -0.529 4.549 1.00 0.00 C ATOM 40 CG LEU A 3 -7.028 -0.493 4.837 1.00 0.00 C ATOM 41 CD1 LEU A 3 -7.760 -1.604 4.099 1.00 0.00 C ATOM 42 CD2 LEU A 3 -7.285 -0.586 6.333 1.00 0.00 C ATOM 0 H LEU A 3 -6.402 1.311 3.089 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.034 -0.351 3.011 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.128 -1.481 4.902 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.042 0.253 5.135 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.416 0.459 4.474 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.825 -1.551 4.325 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.610 -1.488 3.026 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.370 -2.571 4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.358 -0.559 6.520 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.873 -1.520 6.716 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -6.808 0.254 6.837 1.00 0.00 H new ATOM 54 N LYS A 4 -6.564 -1.232 1.326 1.00 0.00 N ATOM 55 CA LYS A 4 -7.124 -2.264 0.460 1.00 0.00 C ATOM 56 C LYS A 4 -6.175 -2.594 -0.690 1.00 0.00 C ATOM 57 O LYS A 4 -6.291 -3.645 -1.320 1.00 0.00 O ATOM 58 CB LYS A 4 -8.478 -1.816 -0.092 1.00 0.00 C ATOM 59 CG LYS A 4 -9.132 -2.838 -1.008 1.00 0.00 C ATOM 60 CD LYS A 4 -10.472 -2.345 -1.528 1.00 0.00 C ATOM 61 CE LYS A 4 -11.125 -3.369 -2.443 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.439 -2.895 -2.960 1.00 0.00 N ATOM 0 H LYS A 4 -6.946 -0.299 1.174 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.262 -3.165 1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.149 -1.606 0.741 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.347 -0.882 -0.639 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.471 -3.051 -1.848 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.273 -3.774 -0.468 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.133 -2.132 -0.688 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.332 -1.409 -2.069 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.461 -3.583 -3.281 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.264 -4.304 -1.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.851 -3.622 -3.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.082 -2.715 -2.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.303 -2.017 -3.500 1.00 0.00 H new ATOM 76 N GLN A 5 -5.239 -1.691 -0.960 1.00 0.00 N ATOM 77 CA GLN A 5 -4.272 -1.890 -2.035 1.00 0.00 C ATOM 78 C GLN A 5 -3.188 -2.883 -1.624 1.00 0.00 C ATOM 79 O GLN A 5 -2.505 -3.457 -2.474 1.00 0.00 O ATOM 80 CB GLN A 5 -3.636 -0.556 -2.431 1.00 0.00 C ATOM 81 CG GLN A 5 -2.615 -0.677 -3.551 1.00 0.00 C ATOM 82 CD GLN A 5 -1.999 0.658 -3.924 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.699 1.586 -4.330 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.682 0.760 -3.789 1.00 0.00 N ATOM 0 H GLN A 5 -5.129 -0.814 -0.450 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.804 -2.301 -2.893 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.421 0.134 -2.740 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.154 -0.119 -1.557 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.826 -1.365 -3.246 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.094 -1.110 -4.429 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.141 -0.035 -3.449 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.211 1.633 -4.026 1.00 0.00 H new ATOM 93 N TYR A 6 -3.035 -3.083 -0.319 1.00 0.00 N ATOM 94 CA TYR A 6 -2.033 -4.008 0.201 1.00 0.00 C ATOM 95 C TYR A 6 -0.627 -3.557 -0.182 1.00 0.00 C ATOM 96 O TYR A 6 0.013 -4.151 -1.050 1.00 0.00 O ATOM 97 CB TYR A 6 -2.290 -5.423 -0.327 1.00 0.00 C ATOM 98 CG TYR A 6 -3.641 -6.002 0.056 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.547 -5.282 0.831 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.006 -7.276 -0.359 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.774 -5.817 1.175 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.230 -7.817 -0.018 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.110 -7.085 0.749 1.00 0.00 C ATOM 104 OH TYR A 6 -7.331 -7.620 1.091 1.00 0.00 O ATOM 0 H TYR A 6 -3.592 -2.617 0.398 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.110 -4.015 1.288 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.208 -5.412 -1.414 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.507 -6.084 0.045 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.287 -4.290 1.169 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.320 -7.855 -0.960 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.466 -5.245 1.775 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.496 -8.809 -0.351 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.412 -8.520 0.711 1.00 0.00 H new ATOM 114 N TRP A 7 -0.150 -2.504 0.475 1.00 0.00 N ATOM 115 CA TRP A 7 1.182 -1.975 0.203 1.00 0.00 C ATOM 116 C TRP A 7 2.258 -2.882 0.792 1.00 0.00 C ATOM 117 O TRP A 7 1.969 -3.747 1.619 1.00 0.00 O ATOM 118 CB TRP A 7 1.321 -0.563 0.775 1.00 0.00 C ATOM 119 CG TRP A 7 1.116 -0.498 2.258 1.00 0.00 C ATOM 120 CD1 TRP A 7 1.842 -1.147 3.215 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.118 0.257 2.953 1.00 0.00 C ATOM 122 NE1 TRP A 7 1.357 -0.841 4.463 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.298 0.019 4.329 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.909 1.114 2.547 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -0.511 0.606 5.299 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -1.712 1.695 3.510 1.00 0.00 C ATOM 127 CH2 TRP A 7 -1.509 1.439 4.872 1.00 0.00 C ATOM 0 H TRP A 7 -0.665 -2.001 1.198 1.00 0.00 H new ATOM 0 HA TRP A 7 1.316 -1.936 -0.878 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.312 -0.178 0.536 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.599 0.091 0.287 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.676 -1.805 3.019 1.00 0.00 H new ATOM 0 HE1 TRP A 7 1.725 -1.196 5.346 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -1.072 1.318 1.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.356 0.411 6.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.509 2.358 3.207 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.154 1.909 5.600 1.00 0.00 H new ATOM 138 N TRP A 8 3.498 -2.679 0.360 1.00 0.00 N ATOM 139 CA TRP A 8 4.616 -3.479 0.844 1.00 0.00 C ATOM 140 C TRP A 8 5.931 -2.731 0.597 1.00 0.00 C ATOM 141 O TRP A 8 6.307 -1.855 1.377 1.00 0.00 O ATOM 142 CB TRP A 8 4.619 -4.844 0.145 1.00 0.00 C ATOM 143 CG TRP A 8 5.710 -5.785 0.583 1.00 0.00 C ATOM 144 CD1 TRP A 8 5.939 -7.034 0.077 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.661 -5.610 1.654 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.005 -7.617 0.713 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.459 -6.772 1.689 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.934 -4.588 2.572 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.502 -6.937 2.598 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.967 -4.758 3.475 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.741 -5.923 3.481 1.00 0.00 C ATOM 0 H TRP A 8 3.754 -1.967 -0.324 1.00 0.00 H new ATOM 0 HA TRP A 8 4.511 -3.645 1.916 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.656 -5.325 0.317 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.708 -4.684 -0.929 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.363 -7.496 -0.711 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.396 -8.533 0.494 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.347 -3.682 2.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.101 -7.836 2.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.180 -3.976 4.189 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.543 -6.023 4.198 1.00 0.00 H new ATOM 162 N ARG A 9 6.626 -3.074 -0.482 1.00 0.00 N ATOM 163 CA ARG A 9 7.891 -2.428 -0.813 1.00 0.00 C ATOM 164 C ARG A 9 7.716 -0.917 -0.980 1.00 0.00 C ATOM 165 O ARG A 9 8.501 -0.136 -0.443 1.00 0.00 O ATOM 166 CB ARG A 9 8.485 -3.033 -2.088 1.00 0.00 C ATOM 167 CG ARG A 9 8.768 -4.522 -1.979 1.00 0.00 C ATOM 168 CD ARG A 9 9.758 -4.821 -0.865 1.00 0.00 C ATOM 169 NE ARG A 9 10.037 -6.251 -0.751 1.00 0.00 N ATOM 170 CZ ARG A 9 10.870 -6.774 0.147 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.507 -5.990 1.007 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.066 -8.085 0.183 1.00 0.00 N ATOM 0 H ARG A 9 6.335 -3.795 -1.142 1.00 0.00 H new ATOM 0 HA ARG A 9 8.579 -2.601 0.015 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.797 -2.862 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.411 -2.512 -2.330 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.837 -5.058 -1.793 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.163 -4.889 -2.926 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.688 -4.284 -1.052 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.362 -4.452 0.081 1.00 0.00 H new ATOM 0 HE ARG A 9 9.567 -6.885 -1.397 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.360 -4.981 0.983 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.144 -6.396 1.692 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.579 -8.692 -0.477 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.704 -8.487 0.870 1.00 0.00 H new ATOM 186 N PRO A 10 6.684 -0.478 -1.725 1.00 0.00 N ATOM 187 CA PRO A 10 6.425 0.941 -1.947 1.00 0.00 C ATOM 188 C PRO A 10 5.602 1.562 -0.823 1.00 0.00 C ATOM 189 O PRO A 10 5.437 0.965 0.241 1.00 0.00 O ATOM 190 CB PRO A 10 5.634 0.935 -3.251 1.00 0.00 C ATOM 191 CG PRO A 10 4.863 -0.341 -3.213 1.00 0.00 C ATOM 192 CD PRO A 10 5.684 -1.322 -2.411 1.00 0.00 C ATOM 0 HA PRO A 10 7.340 1.532 -1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.971 1.798 -3.317 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.295 0.974 -4.117 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.886 -0.189 -2.755 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.687 -0.717 -4.221 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.067 -1.869 -1.698 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.161 -2.062 -3.054 1.00 0.00 H new ATOM 200 N SER A 11 5.088 2.762 -1.067 1.00 0.00 N ATOM 201 CA SER A 11 4.280 3.466 -0.077 1.00 0.00 C ATOM 202 C SER A 11 3.532 4.632 -0.716 1.00 0.00 C ATOM 203 O SER A 11 3.292 5.654 -0.074 1.00 0.00 O ATOM 204 CB SER A 11 5.163 3.978 1.063 1.00 0.00 C ATOM 205 OG SER A 11 5.827 2.910 1.715 1.00 0.00 O ATOM 0 H SER A 11 5.216 3.269 -1.943 1.00 0.00 H new ATOM 0 HA SER A 11 3.550 2.763 0.325 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.898 4.681 0.670 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.553 4.524 1.782 1.00 0.00 H new ATOM 0 HG SER A 11 5.323 2.080 1.580 1.00 0.00 H new ATOM 211 N ILE A 12 3.166 4.471 -1.984 1.00 0.00 N ATOM 212 CA ILE A 12 2.446 5.510 -2.709 1.00 0.00 C ATOM 213 C ILE A 12 3.279 6.786 -2.802 1.00 0.00 C ATOM 214 O ILE A 12 2.899 7.684 -3.583 1.00 0.00 O ATOM 215 CB ILE A 12 1.095 5.831 -2.033 1.00 0.00 C ATOM 216 CG1 ILE A 12 0.216 4.581 -1.987 1.00 0.00 C ATOM 217 CG2 ILE A 12 0.380 6.956 -2.770 1.00 0.00 C ATOM 218 CD1 ILE A 12 -0.098 4.012 -3.353 1.00 0.00 C ATOM 219 OXT ILE A 12 4.304 6.875 -2.093 1.00 0.00 O ATOM 0 H ILE A 12 3.357 3.631 -2.530 1.00 0.00 H new ATOM 0 HA ILE A 12 2.257 5.130 -3.713 1.00 0.00 H new ATOM 0 HB ILE A 12 1.289 6.160 -1.012 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.715 3.817 -1.390 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.718 4.822 -1.479 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.570 7.167 -2.278 1.00 0.00 H new ATOM 0 HG22 ILE A 12 1.002 7.851 -2.758 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.196 6.656 -3.801 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -0.725 3.127 -3.243 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.625 4.759 -3.946 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.830 3.739 -3.856 1.00 0.00 H new TER 231 ILE A 12