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= -0.0714 X(o=-0.071,f=-0.071) USER MOD Single : A 1 HIS N :NH3+ -142:sc= -2.73! (180deg=-6.03!) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -3.398 6.342 2.987 1.00 0.00 N ATOM 2 CA HIS A 1 -4.755 6.349 2.375 1.00 0.00 C ATOM 3 C HIS A 1 -5.045 5.053 1.612 1.00 0.00 C ATOM 4 O HIS A 1 -6.109 4.458 1.783 1.00 0.00 O ATOM 5 CB HIS A 1 -4.872 7.555 1.439 1.00 0.00 C ATOM 6 CG HIS A 1 -4.679 8.869 2.130 1.00 0.00 C ATOM 7 ND1 HIS A 1 -5.483 9.302 3.163 1.00 0.00 N ATOM 8 CD2 HIS A 1 -3.764 9.848 1.933 1.00 0.00 C ATOM 9 CE1 HIS A 1 -5.074 10.490 3.570 1.00 0.00 C ATOM 10 NE2 HIS A 1 -4.031 10.843 2.841 1.00 0.00 N ATOM 0 H1 HIS A 1 -3.435 6.802 3.919 1.00 0.00 H new ATOM 0 H2 HIS A 1 -3.072 5.361 3.098 1.00 0.00 H new ATOM 0 H3 HIS A 1 -2.737 6.859 2.372 1.00 0.00 H new ATOM 0 HA HIS A 1 -5.493 6.421 3.174 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.133 7.460 0.643 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -5.854 7.543 0.966 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.972 9.846 1.199 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -5.517 11.073 4.364 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -3.508 11.714 2.937 1.00 0.00 H new ATOM 21 N PRO A 2 -4.108 4.589 0.760 1.00 0.00 N ATOM 22 CA PRO A 2 -4.297 3.361 -0.012 1.00 0.00 C ATOM 23 C PRO A 2 -4.026 2.109 0.814 1.00 0.00 C ATOM 24 O PRO A 2 -2.944 1.527 0.743 1.00 0.00 O ATOM 25 CB PRO A 2 -3.270 3.498 -1.132 1.00 0.00 C ATOM 26 CG PRO A 2 -2.163 4.291 -0.528 1.00 0.00 C ATOM 27 CD PRO A 2 -2.800 5.218 0.477 1.00 0.00 C ATOM 0 HA PRO A 2 -5.323 3.248 -0.363 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.920 2.523 -1.471 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.694 4.004 -1.999 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.435 3.638 -0.047 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.628 4.855 -1.292 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.195 5.306 1.379 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.919 6.224 0.074 1.00 0.00 H new ATOM 35 N LEU A 3 -5.018 1.697 1.599 1.00 0.00 N ATOM 36 CA LEU A 3 -4.888 0.514 2.440 1.00 0.00 C ATOM 37 C LEU A 3 -5.803 -0.616 1.970 1.00 0.00 C ATOM 38 O LEU A 3 -6.040 -1.577 2.701 1.00 0.00 O ATOM 39 CB LEU A 3 -5.173 0.874 3.904 1.00 0.00 C ATOM 40 CG LEU A 3 -6.560 1.461 4.189 1.00 0.00 C ATOM 41 CD1 LEU A 3 -7.666 0.487 3.814 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.675 1.862 5.651 1.00 0.00 C ATOM 0 H LEU A 3 -5.921 2.166 1.669 1.00 0.00 H new ATOM 0 HA LEU A 3 -3.862 0.154 2.358 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.047 -0.023 4.510 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.421 1.590 4.235 1.00 0.00 H new ATOM 0 HG LEU A 3 -6.679 2.350 3.570 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -8.635 0.937 4.030 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.602 0.255 2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.555 -0.430 4.392 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.665 2.277 5.838 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.524 0.986 6.282 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.918 2.611 5.883 1.00 0.00 H new ATOM 54 N LYS A 4 -6.312 -0.497 0.747 1.00 0.00 N ATOM 55 CA LYS A 4 -7.198 -1.513 0.186 1.00 0.00 C ATOM 56 C LYS A 4 -6.424 -2.503 -0.682 1.00 0.00 C ATOM 57 O LYS A 4 -6.910 -3.595 -0.975 1.00 0.00 O ATOM 58 CB LYS A 4 -8.307 -0.853 -0.635 1.00 0.00 C ATOM 59 CG LYS A 4 -9.278 -1.844 -1.256 1.00 0.00 C ATOM 60 CD LYS A 4 -10.357 -1.136 -2.060 1.00 0.00 C ATOM 61 CE LYS A 4 -11.328 -2.126 -2.681 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.389 -1.443 -3.470 1.00 0.00 N ATOM 0 H LYS A 4 -6.127 0.291 0.126 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.644 -2.063 1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.861 -0.167 0.005 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.855 -0.256 -1.427 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.734 -2.532 -1.902 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.741 -2.442 -0.471 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -10.901 -0.448 -1.414 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.894 -0.538 -2.845 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.782 -2.814 -3.326 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.789 -2.724 -1.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.031 -2.153 -3.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.927 -0.805 -2.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -11.952 -0.892 -4.236 1.00 0.00 H new ATOM 76 N GLN A 5 -5.221 -2.115 -1.092 1.00 0.00 N ATOM 77 CA GLN A 5 -4.386 -2.969 -1.928 1.00 0.00 C ATOM 78 C GLN A 5 -3.261 -3.611 -1.115 1.00 0.00 C ATOM 79 O GLN A 5 -2.628 -4.566 -1.567 1.00 0.00 O ATOM 80 CB GLN A 5 -3.798 -2.163 -3.088 1.00 0.00 C ATOM 81 CG GLN A 5 -2.912 -2.982 -4.013 1.00 0.00 C ATOM 82 CD GLN A 5 -2.342 -2.160 -5.153 1.00 0.00 C ATOM 83 OE1 GLN A 5 -3.084 -1.599 -5.959 1.00 0.00 O ATOM 84 NE2 GLN A 5 -1.018 -2.086 -5.226 1.00 0.00 N ATOM 0 H GLN A 5 -4.803 -1.214 -0.859 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.015 -3.765 -2.327 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.613 -1.731 -3.669 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.218 -1.333 -2.685 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.094 -3.415 -3.437 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.488 -3.812 -4.421 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.441 -2.567 -4.536 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.578 -1.548 -5.972 1.00 0.00 H new ATOM 93 N TYR A 6 -3.014 -3.082 0.080 1.00 0.00 N ATOM 94 CA TYR A 6 -1.963 -3.608 0.945 1.00 0.00 C ATOM 95 C TYR A 6 -0.595 -3.458 0.287 1.00 0.00 C ATOM 96 O TYR A 6 -0.072 -4.402 -0.304 1.00 0.00 O ATOM 97 CB TYR A 6 -2.226 -5.082 1.272 1.00 0.00 C ATOM 98 CG TYR A 6 -3.537 -5.344 1.992 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.405 -4.307 2.322 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.902 -6.638 2.344 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.596 -4.555 2.979 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.090 -6.892 3.001 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.934 -5.848 3.316 1.00 0.00 C ATOM 104 OH TYR A 6 -7.117 -6.098 3.970 1.00 0.00 O ATOM 0 H TYR A 6 -3.526 -2.291 0.471 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.969 -3.033 1.871 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.215 -5.654 0.344 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.407 -5.456 1.887 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.144 -3.292 2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.245 -7.460 2.099 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.259 -3.739 3.227 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.357 -7.904 3.267 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.204 -7.060 4.133 1.00 0.00 H new ATOM 114 N TRP A 7 -0.022 -2.264 0.393 1.00 0.00 N ATOM 115 CA TRP A 7 1.286 -1.989 -0.193 1.00 0.00 C ATOM 116 C TRP A 7 2.350 -2.916 0.382 1.00 0.00 C ATOM 117 O TRP A 7 2.149 -3.535 1.428 1.00 0.00 O ATOM 118 CB TRP A 7 1.681 -0.531 0.049 1.00 0.00 C ATOM 119 CG TRP A 7 1.769 -0.172 1.500 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.589 -0.736 2.436 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.009 0.832 2.184 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.384 -0.144 3.659 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.420 0.821 3.531 1.00 0.00 C ATOM 124 CE3 TRP A 7 0.022 1.739 1.788 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.877 1.682 4.482 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.516 2.592 2.734 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.087 2.559 4.066 1.00 0.00 C ATOM 0 H TRP A 7 -0.442 -1.471 0.879 1.00 0.00 H new ATOM 0 HA TRP A 7 1.217 -2.168 -1.266 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.644 -0.340 -0.424 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.953 0.120 -0.435 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.295 -1.530 2.243 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.871 -0.384 4.523 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.314 1.773 0.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.205 1.658 5.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.281 3.296 2.440 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.526 3.240 4.780 1.00 0.00 H new ATOM 138 N TRP A 8 3.482 -3.006 -0.306 1.00 0.00 N ATOM 139 CA TRP A 8 4.582 -3.854 0.135 1.00 0.00 C ATOM 140 C TRP A 8 5.858 -3.016 0.261 1.00 0.00 C ATOM 141 O TRP A 8 6.083 -2.369 1.284 1.00 0.00 O ATOM 142 CB TRP A 8 4.778 -5.008 -0.858 1.00 0.00 C ATOM 143 CG TRP A 8 5.868 -5.984 -0.497 1.00 0.00 C ATOM 144 CD1 TRP A 8 6.253 -7.061 -1.243 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.651 -6.039 0.713 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.266 -7.739 -0.613 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.522 -7.141 0.590 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.722 -5.260 1.877 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.442 -7.481 1.579 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.634 -5.604 2.857 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.485 -6.703 2.701 1.00 0.00 C ATOM 0 H TRP A 8 3.662 -2.501 -1.174 1.00 0.00 H new ATOM 0 HA TRP A 8 4.350 -4.279 1.112 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.838 -5.553 -0.947 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.998 -4.589 -1.840 1.00 0.00 H new ATOM 0 HD1 TRP A 8 5.822 -7.339 -2.193 1.00 0.00 H new ATOM 0 HE1 TRP A 8 7.750 -8.557 -0.982 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.075 -4.405 2.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.099 -8.330 1.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.691 -5.014 3.760 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.190 -6.941 3.483 1.00 0.00 H new ATOM 162 N ARG A 9 6.683 -3.019 -0.779 1.00 0.00 N ATOM 163 CA ARG A 9 7.923 -2.253 -0.774 1.00 0.00 C ATOM 164 C ARG A 9 7.646 -0.753 -0.655 1.00 0.00 C ATOM 165 O ARG A 9 8.249 -0.073 0.176 1.00 0.00 O ATOM 166 CB ARG A 9 8.738 -2.541 -2.037 1.00 0.00 C ATOM 167 CG ARG A 9 9.126 -4.002 -2.190 1.00 0.00 C ATOM 168 CD ARG A 9 9.973 -4.479 -1.020 1.00 0.00 C ATOM 169 NE ARG A 9 10.352 -5.883 -1.157 1.00 0.00 N ATOM 170 CZ ARG A 9 11.093 -6.540 -0.266 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.536 -5.924 0.822 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.392 -7.816 -0.467 1.00 0.00 N ATOM 0 H ARG A 9 6.515 -3.544 -1.637 1.00 0.00 H new ATOM 0 HA ARG A 9 8.502 -2.562 0.096 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.161 -2.233 -2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.643 -1.933 -2.022 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.226 -4.613 -2.262 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.679 -4.137 -3.120 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.871 -3.866 -0.949 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.419 -4.342 -0.091 1.00 0.00 H new ATOM 0 HE ARG A 9 10.031 -6.389 -1.982 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.310 -4.942 0.980 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.103 -6.432 1.501 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.055 -8.293 -1.303 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.959 -8.320 0.214 1.00 0.00 H new ATOM 186 N PRO A 10 6.732 -0.208 -1.484 1.00 0.00 N ATOM 187 CA PRO A 10 6.397 1.218 -1.449 1.00 0.00 C ATOM 188 C PRO A 10 5.480 1.570 -0.282 1.00 0.00 C ATOM 189 O PRO A 10 4.256 1.553 -0.415 1.00 0.00 O ATOM 190 CB PRO A 10 5.679 1.435 -2.778 1.00 0.00 C ATOM 191 CG PRO A 10 5.038 0.124 -3.074 1.00 0.00 C ATOM 192 CD PRO A 10 5.957 -0.930 -2.514 1.00 0.00 C ATOM 0 HA PRO A 10 7.278 1.845 -1.313 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.938 2.231 -2.704 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.377 1.722 -3.564 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.050 0.062 -2.617 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.902 -0.009 -4.147 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.398 -1.762 -2.085 1.00 0.00 H new ATOM 0 HD3 PRO A 10 6.606 -1.346 -3.285 1.00 0.00 H new ATOM 200 N SER A 11 6.081 1.889 0.859 1.00 0.00 N ATOM 201 CA SER A 11 5.317 2.246 2.051 1.00 0.00 C ATOM 202 C SER A 11 4.769 3.667 1.951 1.00 0.00 C ATOM 203 O SER A 11 3.835 4.033 2.665 1.00 0.00 O ATOM 204 CB SER A 11 6.189 2.110 3.300 1.00 0.00 C ATOM 205 OG SER A 11 6.657 0.781 3.454 1.00 0.00 O ATOM 0 H SER A 11 7.093 1.908 0.985 1.00 0.00 H new ATOM 0 HA SER A 11 4.474 1.560 2.126 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.037 2.792 3.231 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.616 2.401 4.180 1.00 0.00 H new ATOM 0 HG SER A 11 7.213 0.721 4.259 1.00 0.00 H new ATOM 211 N ILE A 12 5.354 4.465 1.063 1.00 0.00 N ATOM 212 CA ILE A 12 4.921 5.845 0.875 1.00 0.00 C ATOM 213 C ILE A 12 5.137 6.661 2.146 1.00 0.00 C ATOM 214 O ILE A 12 5.061 7.905 2.070 1.00 0.00 O ATOM 215 CB ILE A 12 3.433 5.915 0.469 1.00 0.00 C ATOM 216 CG1 ILE A 12 3.204 5.156 -0.839 1.00 0.00 C ATOM 217 CG2 ILE A 12 2.983 7.363 0.328 1.00 0.00 C ATOM 218 CD1 ILE A 12 4.005 5.700 -2.002 1.00 0.00 C ATOM 219 OXT ILE A 12 5.379 6.049 3.207 1.00 0.00 O ATOM 0 H ILE A 12 6.128 4.180 0.463 1.00 0.00 H new ATOM 0 HA ILE A 12 5.525 6.266 0.071 1.00 0.00 H new ATOM 0 HB ILE A 12 2.839 5.446 1.254 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.461 4.107 -0.691 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.144 5.192 -1.090 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.932 7.391 0.041 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.114 7.879 1.279 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.581 7.857 -0.438 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.793 5.114 -2.896 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.731 6.740 -2.177 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.069 5.638 -1.772 1.00 0.00 H new TER 231 ILE A 12