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 HD1:sc= 0.31 K(o=0.31,f=-2.7!) USER MOD Single : A 1 HIS N :NH3+ 147:sc= 1.05 (180deg=0.491) USER MOD Single : A 4 LYS NZ :NH3+ 158:sc= -2.09 (180deg=-3.59!) 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 -17:sc= 0.351 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -11.929 0.217 -3.552 1.00 0.00 N ATOM 2 CA HIS A 1 -10.479 0.042 -3.832 1.00 0.00 C ATOM 3 C HIS A 1 -9.738 -0.476 -2.600 1.00 0.00 C ATOM 4 O HIS A 1 -9.826 0.114 -1.525 1.00 0.00 O ATOM 5 CB HIS A 1 -9.898 1.389 -4.262 1.00 0.00 C ATOM 6 CG HIS A 1 -10.523 1.941 -5.506 1.00 0.00 C ATOM 7 ND1 HIS A 1 -11.863 2.254 -5.601 1.00 0.00 N ATOM 8 CD2 HIS A 1 -9.984 2.235 -6.712 1.00 0.00 C ATOM 9 CE1 HIS A 1 -12.120 2.714 -6.813 1.00 0.00 C ATOM 10 NE2 HIS A 1 -10.996 2.712 -7.505 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.294 1.022 -4.101 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.441 -0.647 -3.822 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.067 0.399 -2.537 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.356 -0.694 -4.627 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -10.027 2.106 -3.451 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.826 1.278 -4.422 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -8.949 2.116 -6.997 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -13.085 3.036 -7.175 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -10.896 3.016 -8.473 1.00 0.00 H new ATOM 21 N PRO A 2 -8.994 -1.590 -2.736 1.00 0.00 N ATOM 22 CA PRO A 2 -8.243 -2.181 -1.629 1.00 0.00 C ATOM 23 C PRO A 2 -7.224 -1.219 -1.045 1.00 0.00 C ATOM 24 O PRO A 2 -7.289 -0.007 -1.253 1.00 0.00 O ATOM 25 CB PRO A 2 -7.528 -3.379 -2.276 1.00 0.00 C ATOM 26 CG PRO A 2 -7.512 -3.053 -3.724 1.00 0.00 C ATOM 27 CD PRO A 2 -8.823 -2.377 -3.965 1.00 0.00 C ATOM 0 HA PRO A 2 -8.895 -2.452 -0.799 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.518 -3.500 -1.884 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.059 -4.311 -2.083 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.676 -2.401 -3.976 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.410 -3.951 -4.333 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.799 -1.746 -4.853 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.632 -3.094 -4.106 1.00 0.00 H new ATOM 35 N LEU A 3 -6.281 -1.785 -0.315 1.00 0.00 N ATOM 36 CA LEU A 3 -5.219 -1.016 0.319 1.00 0.00 C ATOM 37 C LEU A 3 -3.995 -0.895 -0.584 1.00 0.00 C ATOM 38 O LEU A 3 -2.873 -0.754 -0.103 1.00 0.00 O ATOM 39 CB LEU A 3 -4.834 -1.658 1.657 1.00 0.00 C ATOM 40 CG LEU A 3 -4.455 -3.144 1.596 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.211 -3.361 0.747 1.00 0.00 C ATOM 42 CD2 LEU A 3 -4.242 -3.691 3.000 1.00 0.00 C ATOM 0 H LEU A 3 -6.227 -2.789 -0.143 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.595 -0.009 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.994 -1.104 2.077 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.669 -1.543 2.348 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.278 -3.684 1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.968 -4.423 0.723 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.397 -3.008 -0.267 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.376 -2.807 1.177 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.974 -4.746 2.943 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.439 -3.138 3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -5.160 -3.581 3.577 1.00 0.00 H new ATOM 54 N LYS A 4 -4.208 -0.967 -1.893 1.00 0.00 N ATOM 55 CA LYS A 4 -3.124 -0.886 -2.850 1.00 0.00 C ATOM 56 C LYS A 4 -2.306 0.377 -2.654 1.00 0.00 C ATOM 57 O LYS A 4 -1.114 0.419 -2.944 1.00 0.00 O ATOM 58 CB LYS A 4 -3.699 -0.913 -4.250 1.00 0.00 C ATOM 59 CG LYS A 4 -4.338 0.398 -4.697 1.00 0.00 C ATOM 60 CD LYS A 4 -4.786 0.333 -6.150 1.00 0.00 C ATOM 61 CE LYS A 4 -5.919 -0.659 -6.347 1.00 0.00 C ATOM 62 NZ LYS A 4 -7.149 -0.242 -5.619 1.00 0.00 N ATOM 0 H LYS A 4 -5.131 -1.082 -2.313 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.462 -1.738 -2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.905 -1.173 -4.950 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.446 -1.705 -4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.194 0.622 -4.061 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.625 1.213 -4.571 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.108 1.322 -6.476 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.942 0.050 -6.778 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.140 -0.753 -7.410 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -5.606 -1.643 -5.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.979 -0.699 -6.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.075 -0.527 -4.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -7.253 0.791 -5.677 1.00 0.00 H new ATOM 76 N GLN A 5 -2.959 1.404 -2.159 1.00 0.00 N ATOM 77 CA GLN A 5 -2.286 2.666 -1.920 1.00 0.00 C ATOM 78 C GLN A 5 -1.649 2.679 -0.542 1.00 0.00 C ATOM 79 O GLN A 5 -1.103 3.695 -0.111 1.00 0.00 O ATOM 80 CB GLN A 5 -3.263 3.826 -2.040 1.00 0.00 C ATOM 81 CG GLN A 5 -4.440 3.735 -1.083 1.00 0.00 C ATOM 82 CD GLN A 5 -5.392 4.907 -1.216 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.959 5.144 -2.283 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.575 5.648 -0.129 1.00 0.00 N ATOM 0 H GLN A 5 -3.949 1.394 -1.914 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.507 2.779 -2.674 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.730 4.759 -1.858 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.640 3.868 -3.062 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.983 2.808 -1.268 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.068 3.688 -0.059 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.085 5.416 0.735 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.206 6.449 -0.158 1.00 0.00 H new ATOM 93 N TYR A 6 -1.722 1.549 0.153 1.00 0.00 N ATOM 94 CA TYR A 6 -1.144 1.465 1.489 1.00 0.00 C ATOM 95 C TYR A 6 0.304 1.004 1.458 1.00 0.00 C ATOM 96 O TYR A 6 1.075 1.309 2.370 1.00 0.00 O ATOM 97 CB TYR A 6 -1.975 0.554 2.393 1.00 0.00 C ATOM 98 CG TYR A 6 -3.329 1.128 2.743 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.237 1.477 1.751 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.701 1.323 4.068 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.473 2.003 2.069 1.00 0.00 C ATOM 102 CE2 TYR A 6 -4.936 1.849 4.394 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.819 2.187 3.390 1.00 0.00 C ATOM 104 OH TYR A 6 -7.051 2.712 3.708 1.00 0.00 O ATOM 0 H TYR A 6 -2.167 0.693 -0.179 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.159 2.473 1.903 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.113 -0.408 1.899 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.421 0.363 3.312 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.971 1.334 0.714 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.012 1.059 4.857 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.166 2.269 1.285 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.208 1.995 5.429 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.138 2.776 4.682 1.00 0.00 H new ATOM 114 N TRP A 7 0.683 0.287 0.412 1.00 0.00 N ATOM 115 CA TRP A 7 2.051 -0.184 0.290 1.00 0.00 C ATOM 116 C TRP A 7 2.899 0.797 -0.492 1.00 0.00 C ATOM 117 O TRP A 7 3.468 0.463 -1.532 1.00 0.00 O ATOM 118 CB TRP A 7 2.118 -1.578 -0.317 1.00 0.00 C ATOM 119 CG TRP A 7 1.451 -1.686 -1.641 1.00 0.00 C ATOM 120 CD1 TRP A 7 0.120 -1.668 -1.892 1.00 0.00 C ATOM 121 CD2 TRP A 7 2.102 -1.797 -2.893 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.101 -1.806 -3.247 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.112 -1.879 -3.884 1.00 0.00 C ATOM 124 CE3 TRP A 7 3.434 -1.844 -3.259 1.00 0.00 C ATOM 125 CZ2 TRP A 7 1.423 -2.009 -5.234 1.00 0.00 C ATOM 126 CZ3 TRP A 7 3.755 -1.968 -4.598 1.00 0.00 C ATOM 127 CH2 TRP A 7 2.751 -2.051 -5.575 1.00 0.00 C ATOM 0 H TRP A 7 0.068 0.021 -0.357 1.00 0.00 H new ATOM 0 HA TRP A 7 2.461 -0.252 1.298 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.163 -1.869 -0.422 1.00 0.00 H new ATOM 0 HB3 TRP A 7 1.657 -2.287 0.371 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.652 -1.562 -1.144 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.014 -1.847 -3.700 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.211 -1.785 -2.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.649 -2.074 -5.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 4.792 -2.001 -4.896 1.00 0.00 H new ATOM 0 HH2 TRP A 7 3.029 -2.150 -6.614 1.00 0.00 H new ATOM 138 N TRP A 8 2.977 2.008 0.024 1.00 0.00 N ATOM 139 CA TRP A 8 3.755 3.058 -0.607 1.00 0.00 C ATOM 140 C TRP A 8 5.245 2.851 -0.365 1.00 0.00 C ATOM 141 O TRP A 8 6.062 3.091 -1.254 1.00 0.00 O ATOM 142 CB TRP A 8 3.319 4.416 -0.065 1.00 0.00 C ATOM 143 CG TRP A 8 3.995 5.576 -0.732 1.00 0.00 C ATOM 144 CD1 TRP A 8 3.992 5.870 -2.065 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.763 6.606 -0.095 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.717 7.014 -2.297 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.199 7.484 -1.103 1.00 0.00 C ATOM 148 CE3 TRP A 8 5.124 6.869 1.230 1.00 0.00 C ATOM 149 CZ2 TRP A 8 5.979 8.606 -0.829 1.00 0.00 C ATOM 150 CZ3 TRP A 8 5.898 7.983 1.501 1.00 0.00 C ATOM 151 CH2 TRP A 8 6.317 8.840 0.476 1.00 0.00 C ATOM 0 H TRP A 8 2.508 2.291 0.884 1.00 0.00 H new ATOM 0 HA TRP A 8 3.578 3.023 -1.682 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.240 4.517 -0.186 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.524 4.453 1.005 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.493 5.289 -2.826 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.871 7.444 -3.209 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.804 6.214 2.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.305 9.267 -1.618 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.184 8.195 2.521 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.919 9.703 0.720 1.00 0.00 H new ATOM 162 N ARG A 9 5.598 2.414 0.842 1.00 0.00 N ATOM 163 CA ARG A 9 7.004 2.197 1.179 1.00 0.00 C ATOM 164 C ARG A 9 7.275 0.916 1.992 1.00 0.00 C ATOM 165 O ARG A 9 8.372 0.769 2.528 1.00 0.00 O ATOM 166 CB ARG A 9 7.543 3.403 1.948 1.00 0.00 C ATOM 167 CG ARG A 9 7.524 4.694 1.145 1.00 0.00 C ATOM 168 CD ARG A 9 8.422 4.602 -0.079 1.00 0.00 C ATOM 169 NE ARG A 9 8.407 5.832 -0.868 1.00 0.00 N ATOM 170 CZ ARG A 9 8.860 7.006 -0.428 1.00 0.00 C ATOM 171 NH1 ARG A 9 9.424 7.103 0.770 1.00 0.00 N ATOM 172 NH2 ARG A 9 8.765 8.082 -1.195 1.00 0.00 N ATOM 0 H ARG A 9 4.941 2.206 1.594 1.00 0.00 H new ATOM 0 HA ARG A 9 7.519 2.071 0.227 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.952 3.539 2.854 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.566 3.195 2.263 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.503 4.915 0.833 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.850 5.521 1.776 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.443 4.387 0.237 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.099 3.768 -0.703 1.00 0.00 H new ATOM 0 HE ARG A 9 8.027 5.790 -1.813 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.513 6.276 1.360 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.768 8.005 1.100 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.345 8.012 -2.122 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.112 8.980 -0.858 1.00 0.00 H new ATOM 186 N PRO A 10 6.323 -0.040 2.109 1.00 0.00 N ATOM 187 CA PRO A 10 6.568 -1.274 2.873 1.00 0.00 C ATOM 188 C PRO A 10 7.562 -2.197 2.181 1.00 0.00 C ATOM 189 O PRO A 10 8.189 -3.042 2.820 1.00 0.00 O ATOM 190 CB PRO A 10 5.193 -1.931 2.924 1.00 0.00 C ATOM 191 CG PRO A 10 4.535 -1.464 1.679 1.00 0.00 C ATOM 192 CD PRO A 10 4.963 -0.031 1.530 1.00 0.00 C ATOM 0 HA PRO A 10 7.001 -1.067 3.852 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.269 -3.018 2.953 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.636 -1.626 3.810 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.845 -2.060 0.821 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.451 -1.547 1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.969 0.284 0.487 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.299 0.648 2.065 1.00 0.00 H new ATOM 200 N SER A 11 7.696 -2.033 0.870 1.00 0.00 N ATOM 201 CA SER A 11 8.613 -2.854 0.088 1.00 0.00 C ATOM 202 C SER A 11 10.052 -2.706 0.580 1.00 0.00 C ATOM 203 O SER A 11 10.922 -3.496 0.209 1.00 0.00 O ATOM 204 CB SER A 11 8.526 -2.475 -1.391 1.00 0.00 C ATOM 205 OG SER A 11 9.405 -3.264 -2.172 1.00 0.00 O ATOM 0 H SER A 11 7.182 -1.340 0.327 1.00 0.00 H new ATOM 0 HA SER A 11 8.319 -3.896 0.213 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.503 -2.607 -1.744 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.772 -1.420 -1.514 1.00 0.00 H new ATOM 0 HG SER A 11 10.074 -3.682 -1.590 1.00 0.00 H new ATOM 211 N ILE A 12 10.304 -1.698 1.412 1.00 0.00 N ATOM 212 CA ILE A 12 11.643 -1.466 1.940 1.00 0.00 C ATOM 213 C ILE A 12 11.752 -1.965 3.377 1.00 0.00 C ATOM 214 O ILE A 12 12.091 -3.153 3.567 1.00 0.00 O ATOM 215 CB ILE A 12 12.025 0.031 1.887 1.00 0.00 C ATOM 216 CG1 ILE A 12 11.987 0.553 0.447 1.00 0.00 C ATOM 217 CG2 ILE A 12 13.408 0.249 2.489 1.00 0.00 C ATOM 218 CD1 ILE A 12 10.617 0.491 -0.191 1.00 0.00 C ATOM 219 OXT ILE A 12 11.499 -1.164 4.302 1.00 0.00 O ATOM 0 H ILE A 12 9.601 -1.032 1.733 1.00 0.00 H new ATOM 0 HA ILE A 12 12.336 -2.023 1.309 1.00 0.00 H new ATOM 0 HB ILE A 12 11.295 0.588 2.474 1.00 0.00 H new ATOM 0 HG12 ILE A 12 12.336 1.586 0.436 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.685 -0.026 -0.158 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.662 1.308 2.444 1.00 0.00 H new ATOM 0 HG22 ILE A 12 13.409 -0.080 3.528 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.144 -0.325 1.926 1.00 0.00 H new ATOM 0 HD11 ILE A 12 10.672 0.878 -1.209 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.273 -0.543 -0.214 1.00 0.00 H new ATOM 0 HD13 ILE A 12 9.918 1.094 0.389 1.00 0.00 H new TER 231 ILE A 12