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= -0.0374 X(o=-0.037,f=-0.037) USER MOD Single : A 1 HIS N :NH3+ -133:sc= 0.00034 (180deg=-0.115) 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 -5.391 7.531 3.239 1.00 0.00 N ATOM 2 CA HIS A 1 -4.515 6.767 2.312 1.00 0.00 C ATOM 3 C HIS A 1 -5.086 5.380 2.030 1.00 0.00 C ATOM 4 O HIS A 1 -5.750 4.788 2.881 1.00 0.00 O ATOM 5 CB HIS A 1 -3.126 6.647 2.943 1.00 0.00 C ATOM 6 CG HIS A 1 -2.472 7.967 3.209 1.00 0.00 C ATOM 7 ND1 HIS A 1 -2.194 8.883 2.218 1.00 0.00 N ATOM 8 CD2 HIS A 1 -2.039 8.524 4.366 1.00 0.00 C ATOM 9 CE1 HIS A 1 -1.618 9.945 2.751 1.00 0.00 C ATOM 10 NE2 HIS A 1 -1.512 9.753 4.053 1.00 0.00 N ATOM 0 H1 HIS A 1 -5.537 8.491 2.866 1.00 0.00 H new ATOM 0 H2 HIS A 1 -6.309 7.050 3.325 1.00 0.00 H new ATOM 0 H3 HIS A 1 -4.941 7.588 4.175 1.00 0.00 H new ATOM 0 HA HIS A 1 -4.453 7.296 1.361 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -3.208 6.096 3.880 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -2.486 6.060 2.284 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -2.097 8.084 5.350 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -1.289 10.822 2.213 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -1.105 10.410 4.718 1.00 0.00 H new ATOM 21 N PRO A 2 -4.833 4.840 0.825 1.00 0.00 N ATOM 22 CA PRO A 2 -5.325 3.515 0.436 1.00 0.00 C ATOM 23 C PRO A 2 -4.957 2.441 1.453 1.00 0.00 C ATOM 24 O PRO A 2 -3.801 2.329 1.863 1.00 0.00 O ATOM 25 CB PRO A 2 -4.624 3.250 -0.898 1.00 0.00 C ATOM 26 CG PRO A 2 -4.321 4.602 -1.442 1.00 0.00 C ATOM 27 CD PRO A 2 -4.049 5.477 -0.249 1.00 0.00 C ATOM 0 HA PRO A 2 -6.413 3.488 0.372 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -3.714 2.667 -0.758 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -5.264 2.685 -1.576 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.458 4.571 -2.108 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -5.159 4.985 -2.024 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.987 5.508 -0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.367 6.505 -0.423 1.00 0.00 H new ATOM 35 N LEU A 3 -5.946 1.651 1.858 1.00 0.00 N ATOM 36 CA LEU A 3 -5.726 0.585 2.828 1.00 0.00 C ATOM 37 C LEU A 3 -6.336 -0.736 2.362 1.00 0.00 C ATOM 38 O LEU A 3 -6.461 -1.679 3.144 1.00 0.00 O ATOM 39 CB LEU A 3 -6.286 0.992 4.195 1.00 0.00 C ATOM 40 CG LEU A 3 -7.785 1.310 4.232 1.00 0.00 C ATOM 41 CD1 LEU A 3 -8.620 0.107 3.818 1.00 0.00 C ATOM 42 CD2 LEU A 3 -8.192 1.788 5.618 1.00 0.00 C ATOM 0 H LEU A 3 -6.908 1.729 1.529 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.651 0.430 2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.087 0.187 4.903 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.739 1.867 4.545 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.974 2.108 3.514 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.678 0.368 3.856 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.355 -0.188 2.803 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.426 -0.722 4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.259 2.010 5.628 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.977 1.009 6.349 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.632 2.688 5.871 1.00 0.00 H new ATOM 54 N LYS A 4 -6.714 -0.800 1.088 1.00 0.00 N ATOM 55 CA LYS A 4 -7.310 -2.010 0.530 1.00 0.00 C ATOM 56 C LYS A 4 -6.399 -2.646 -0.520 1.00 0.00 C ATOM 57 O LYS A 4 -6.570 -3.811 -0.875 1.00 0.00 O ATOM 58 CB LYS A 4 -8.672 -1.689 -0.090 1.00 0.00 C ATOM 59 CG LYS A 4 -9.368 -2.898 -0.696 1.00 0.00 C ATOM 60 CD LYS A 4 -10.713 -2.523 -1.294 1.00 0.00 C ATOM 61 CE LYS A 4 -11.410 -3.730 -1.901 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.730 -3.372 -2.490 1.00 0.00 N ATOM 0 H LYS A 4 -6.619 -0.031 0.425 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.441 -2.724 1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.316 -1.255 0.675 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.540 -0.932 -0.863 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.734 -3.335 -1.468 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.509 -3.660 0.070 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.346 -2.086 -0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.572 -1.760 -2.060 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.775 -4.166 -2.672 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.549 -4.492 -1.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -13.172 -4.222 -2.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -13.346 -2.979 -1.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.595 -2.664 -3.239 1.00 0.00 H new ATOM 76 N GLN A 5 -5.433 -1.876 -1.011 1.00 0.00 N ATOM 77 CA GLN A 5 -4.501 -2.371 -2.019 1.00 0.00 C ATOM 78 C GLN A 5 -3.392 -3.200 -1.381 1.00 0.00 C ATOM 79 O GLN A 5 -2.792 -4.056 -2.032 1.00 0.00 O ATOM 80 CB GLN A 5 -3.897 -1.203 -2.802 1.00 0.00 C ATOM 81 CG GLN A 5 -2.912 -1.633 -3.877 1.00 0.00 C ATOM 82 CD GLN A 5 -2.329 -0.459 -4.637 1.00 0.00 C ATOM 83 OE1 GLN A 5 -3.054 0.312 -5.266 1.00 0.00 O ATOM 84 NE2 GLN A 5 -1.009 -0.316 -4.584 1.00 0.00 N ATOM 0 H GLN A 5 -5.275 -0.909 -0.728 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.056 -3.012 -2.704 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.702 -0.633 -3.266 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.392 -0.533 -2.106 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.103 -2.201 -3.417 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.413 -2.301 -4.577 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.445 -0.978 -4.051 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.559 0.456 -5.077 1.00 0.00 H new ATOM 93 N TYR A 6 -3.125 -2.941 -0.109 1.00 0.00 N ATOM 94 CA TYR A 6 -2.087 -3.663 0.620 1.00 0.00 C ATOM 95 C TYR A 6 -0.729 -3.496 -0.060 1.00 0.00 C ATOM 96 O TYR A 6 -0.348 -4.300 -0.910 1.00 0.00 O ATOM 97 CB TYR A 6 -2.438 -5.152 0.718 1.00 0.00 C ATOM 98 CG TYR A 6 -3.742 -5.444 1.440 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.527 -4.423 1.968 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.182 -6.752 1.596 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.711 -4.701 2.627 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.365 -7.037 2.253 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.125 -6.008 2.765 1.00 0.00 C ATOM 104 OH TYR A 6 -7.302 -6.287 3.420 1.00 0.00 O ATOM 0 H TYR A 6 -3.613 -2.235 0.442 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.028 -3.244 1.625 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.494 -5.566 -0.289 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.629 -5.670 1.232 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.206 -3.397 1.861 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.589 -7.562 1.197 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.308 -3.897 3.032 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.691 -8.060 2.364 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.449 -7.256 3.429 1.00 0.00 H new ATOM 114 N TRP A 7 -0.007 -2.448 0.321 1.00 0.00 N ATOM 115 CA TRP A 7 1.307 -2.177 -0.253 1.00 0.00 C ATOM 116 C TRP A 7 2.378 -3.039 0.408 1.00 0.00 C ATOM 117 O TRP A 7 2.118 -3.717 1.402 1.00 0.00 O ATOM 118 CB TRP A 7 1.659 -0.696 -0.098 1.00 0.00 C ATOM 119 CG TRP A 7 1.702 -0.242 1.329 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.513 -0.719 2.317 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.898 0.781 1.928 1.00 0.00 C ATOM 122 NE1 TRP A 7 2.263 -0.056 3.495 1.00 0.00 N ATOM 123 CE2 TRP A 7 1.276 0.870 3.281 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.104 1.632 1.451 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.687 1.775 4.161 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -0.688 2.529 2.326 1.00 0.00 C ATOM 127 CH2 TRP A 7 -0.290 2.595 3.667 1.00 0.00 C ATOM 0 H TRP A 7 -0.308 -1.773 1.024 1.00 0.00 H new ATOM 0 HA TRP A 7 1.271 -2.425 -1.314 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.628 -0.510 -0.560 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.927 -0.097 -0.640 1.00 0.00 H new ATOM 0 HD1 TRP A 7 3.245 -1.503 2.192 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.735 -0.226 4.383 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.416 1.589 0.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.991 1.827 5.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.464 3.190 1.969 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.764 3.308 4.325 1.00 0.00 H new ATOM 138 N TRP A 8 3.584 -3.006 -0.150 1.00 0.00 N ATOM 139 CA TRP A 8 4.695 -3.783 0.384 1.00 0.00 C ATOM 140 C TRP A 8 5.938 -2.893 0.504 1.00 0.00 C ATOM 141 O TRP A 8 6.067 -2.127 1.458 1.00 0.00 O ATOM 142 CB TRP A 8 4.966 -4.990 -0.523 1.00 0.00 C ATOM 143 CG TRP A 8 6.076 -5.900 -0.061 1.00 0.00 C ATOM 144 CD1 TRP A 8 6.525 -7.009 -0.720 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.818 -5.843 1.174 1.00 0.00 C ATOM 146 NE1 TRP A 8 7.537 -7.607 -0.012 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.731 -6.920 1.155 1.00 0.00 C ATOM 148 CE3 TRP A 8 6.825 -4.986 2.284 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.627 -7.159 2.193 1.00 0.00 C ATOM 150 CZ3 TRP A 8 7.713 -5.230 3.314 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.605 -6.306 3.261 1.00 0.00 C ATOM 0 H TRP A 8 3.816 -2.449 -0.972 1.00 0.00 H new ATOM 0 HA TRP A 8 4.441 -4.152 1.378 1.00 0.00 H new ATOM 0 HB2 TRP A 8 4.050 -5.574 -0.608 1.00 0.00 H new ATOM 0 HB3 TRP A 8 5.207 -4.627 -1.522 1.00 0.00 H new ATOM 0 HD1 TRP A 8 6.139 -7.365 -1.664 1.00 0.00 H new ATOM 0 HE1 TRP A 8 8.060 -8.431 -0.308 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.146 -4.147 2.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 9.316 -7.990 2.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.718 -4.578 4.175 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.290 -6.466 4.080 1.00 0.00 H new ATOM 162 N ARG A 9 6.847 -2.992 -0.461 1.00 0.00 N ATOM 163 CA ARG A 9 8.065 -2.192 -0.448 1.00 0.00 C ATOM 164 C ARG A 9 7.752 -0.701 -0.586 1.00 0.00 C ATOM 165 O ARG A 9 8.225 0.111 0.208 1.00 0.00 O ATOM 166 CB ARG A 9 9.010 -2.639 -1.566 1.00 0.00 C ATOM 167 CG ARG A 9 9.438 -4.093 -1.454 1.00 0.00 C ATOM 168 CD ARG A 9 10.168 -4.360 -0.147 1.00 0.00 C ATOM 169 NE ARG A 9 10.585 -5.755 -0.027 1.00 0.00 N ATOM 170 CZ ARG A 9 11.241 -6.244 1.022 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.561 -5.456 2.041 1.00 0.00 N ATOM 172 NH2 ARG A 9 11.581 -7.526 1.052 1.00 0.00 N ATOM 0 H ARG A 9 6.762 -3.619 -1.261 1.00 0.00 H new ATOM 0 HA ARG A 9 8.555 -2.347 0.513 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.520 -2.486 -2.528 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.897 -2.006 -1.556 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.561 -4.738 -1.521 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.086 -4.348 -2.293 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.043 -3.713 -0.082 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.519 -4.103 0.690 1.00 0.00 H new ATOM 0 HE ARG A 9 10.360 -6.391 -0.792 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.304 -4.469 2.023 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.064 -5.837 2.842 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.339 -8.136 0.271 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.084 -7.902 1.856 1.00 0.00 H new ATOM 186 N PRO A 10 6.949 -0.313 -1.597 1.00 0.00 N ATOM 187 CA PRO A 10 6.591 1.092 -1.816 1.00 0.00 C ATOM 188 C PRO A 10 5.613 1.609 -0.766 1.00 0.00 C ATOM 189 O PRO A 10 4.400 1.610 -0.980 1.00 0.00 O ATOM 190 CB PRO A 10 5.936 1.081 -3.197 1.00 0.00 C ATOM 191 CG PRO A 10 5.384 -0.293 -3.340 1.00 0.00 C ATOM 192 CD PRO A 10 6.331 -1.201 -2.604 1.00 0.00 C ATOM 0 HA PRO A 10 7.458 1.750 -1.747 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.150 1.833 -3.269 1.00 0.00 H new ATOM 0 HB3 PRO A 10 6.661 1.301 -3.981 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.380 -0.355 -2.921 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.310 -0.576 -4.390 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.806 -2.034 -2.136 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.077 -1.630 -3.273 1.00 0.00 H new