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= -0.0673 X(o=-0.067,f=-0.067) USER MOD Single : A 1 HIS N :NH3+ -140:sc= -0.0373 (180deg=-0.512) USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= -0.0329 (180deg=-0.186) 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 -11.684 0.655 -2.551 1.00 0.00 N ATOM 2 CA HIS A 1 -10.312 1.215 -2.421 1.00 0.00 C ATOM 3 C HIS A 1 -9.467 0.382 -1.459 1.00 0.00 C ATOM 4 O HIS A 1 -9.165 0.819 -0.348 1.00 0.00 O ATOM 5 CB HIS A 1 -10.422 2.656 -1.917 1.00 0.00 C ATOM 6 CG HIS A 1 -11.217 3.545 -2.820 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.871 3.791 -4.132 1.00 0.00 N ATOM 8 CD2 HIS A 1 -12.353 4.248 -2.596 1.00 0.00 C ATOM 9 CE1 HIS A 1 -11.760 4.605 -4.675 1.00 0.00 C ATOM 10 NE2 HIS A 1 -12.669 4.896 -3.763 1.00 0.00 N ATOM 0 H1 HIS A 1 -11.990 0.713 -3.543 1.00 0.00 H new ATOM 0 H2 HIS A 1 -11.683 -0.339 -2.246 1.00 0.00 H new ATOM 0 H3 HIS A 1 -12.339 1.200 -1.955 1.00 0.00 H new ATOM 0 HA HIS A 1 -9.820 1.193 -3.393 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -10.880 2.653 -0.928 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -9.420 3.070 -1.803 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -12.907 4.290 -1.670 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.745 4.970 -5.691 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -13.476 5.504 -3.903 1.00 0.00 H new ATOM 21 N PRO A 2 -9.082 -0.836 -1.874 1.00 0.00 N ATOM 22 CA PRO A 2 -8.278 -1.744 -1.056 1.00 0.00 C ATOM 23 C PRO A 2 -7.003 -1.100 -0.537 1.00 0.00 C ATOM 24 O PRO A 2 -6.842 0.119 -0.561 1.00 0.00 O ATOM 25 CB PRO A 2 -7.927 -2.893 -2.021 1.00 0.00 C ATOM 26 CG PRO A 2 -8.241 -2.362 -3.375 1.00 0.00 C ATOM 27 CD PRO A 2 -9.401 -1.445 -3.167 1.00 0.00 C ATOM 0 HA PRO A 2 -8.823 -2.059 -0.166 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.876 -3.171 -1.939 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.511 -3.787 -1.801 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.389 -1.831 -3.799 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.492 -3.166 -4.067 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.480 -0.701 -3.960 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -10.348 -1.985 -3.141 1.00 0.00 H new ATOM 35 N LEU A 3 -6.101 -1.950 -0.078 1.00 0.00 N ATOM 36 CA LEU A 3 -4.818 -1.507 0.450 1.00 0.00 C ATOM 37 C LEU A 3 -3.753 -1.454 -0.637 1.00 0.00 C ATOM 38 O LEU A 3 -2.569 -1.651 -0.365 1.00 0.00 O ATOM 39 CB LEU A 3 -4.363 -2.417 1.595 1.00 0.00 C ATOM 40 CG LEU A 3 -4.341 -3.919 1.287 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.344 -4.237 0.184 1.00 0.00 C ATOM 42 CD2 LEU A 3 -4.013 -4.711 2.543 1.00 0.00 C ATOM 0 H LEU A 3 -6.234 -2.961 -0.060 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.953 -0.496 0.835 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.361 -2.113 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.020 -2.250 2.449 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.333 -4.208 0.938 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.350 -5.309 -0.014 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.621 -3.699 -0.723 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.346 -3.931 0.497 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -4.001 -5.776 2.309 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.034 -4.411 2.917 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.768 -4.515 3.304 1.00 0.00 H new ATOM 54 N LYS A 4 -4.172 -1.198 -1.870 1.00 0.00 N ATOM 55 CA LYS A 4 -3.236 -1.135 -2.982 1.00 0.00 C ATOM 56 C LYS A 4 -2.452 0.162 -2.964 1.00 0.00 C ATOM 57 O LYS A 4 -1.301 0.214 -3.397 1.00 0.00 O ATOM 58 CB LYS A 4 -3.967 -1.284 -4.311 1.00 0.00 C ATOM 59 CG LYS A 4 -4.772 -2.568 -4.421 1.00 0.00 C ATOM 60 CD LYS A 4 -3.886 -3.794 -4.281 1.00 0.00 C ATOM 61 CE LYS A 4 -2.820 -3.838 -5.364 1.00 0.00 C ATOM 62 NZ LYS A 4 -3.417 -3.883 -6.727 1.00 0.00 N ATOM 0 H LYS A 4 -5.146 -1.032 -2.123 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.535 -1.962 -2.871 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.635 -0.433 -4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.240 -1.250 -5.122 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.541 -2.584 -3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.285 -2.596 -5.383 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.410 -3.790 -3.300 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -4.498 -4.694 -4.335 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.178 -2.962 -5.277 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.187 -4.713 -5.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.679 -4.116 -7.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -4.161 -4.609 -6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.829 -2.956 -6.956 1.00 0.00 H new ATOM 76 N GLN A 5 -3.074 1.197 -2.440 1.00 0.00 N ATOM 77 CA GLN A 5 -2.424 2.492 -2.337 1.00 0.00 C ATOM 78 C GLN A 5 -1.693 2.607 -1.005 1.00 0.00 C ATOM 79 O GLN A 5 -1.213 3.680 -0.638 1.00 0.00 O ATOM 80 CB GLN A 5 -3.452 3.613 -2.478 1.00 0.00 C ATOM 81 CG GLN A 5 -4.597 3.518 -1.484 1.00 0.00 C ATOM 82 CD GLN A 5 -5.590 4.652 -1.631 1.00 0.00 C ATOM 83 OE1 GLN A 5 -6.194 4.830 -2.689 1.00 0.00 O ATOM 84 NE2 GLN A 5 -5.766 5.429 -0.567 1.00 0.00 N ATOM 0 H GLN A 5 -4.027 1.170 -2.079 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.697 2.585 -3.144 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.950 4.572 -2.351 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.858 3.597 -3.489 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.113 2.568 -1.620 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.195 3.521 -0.471 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.245 5.246 0.290 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.423 6.209 -0.608 1.00 0.00 H new ATOM 93 N TYR A 6 -1.626 1.493 -0.275 1.00 0.00 N ATOM 94 CA TYR A 6 -0.968 1.466 1.023 1.00 0.00 C ATOM 95 C TYR A 6 0.508 1.117 0.874 1.00 0.00 C ATOM 96 O TYR A 6 1.321 1.425 1.745 1.00 0.00 O ATOM 97 CB TYR A 6 -1.646 0.456 1.957 1.00 0.00 C ATOM 98 CG TYR A 6 -3.133 0.688 2.182 1.00 0.00 C ATOM 99 CD1 TYR A 6 -3.870 1.557 1.380 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.800 0.021 3.201 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.221 1.756 1.596 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.150 0.217 3.423 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.855 1.086 2.619 1.00 0.00 C ATOM 104 OH TYR A 6 -7.199 1.283 2.837 1.00 0.00 O ATOM 0 H TYR A 6 -2.021 0.599 -0.565 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.053 2.461 1.459 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.507 -0.545 1.548 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.140 0.479 2.922 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.378 2.084 0.576 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.253 -0.664 3.832 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.777 2.434 0.965 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.650 -0.309 4.223 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.491 0.735 3.595 1.00 0.00 H new ATOM 114 N TRP A 7 0.841 0.463 -0.232 1.00 0.00 N ATOM 115 CA TRP A 7 2.200 0.052 -0.519 1.00 0.00 C ATOM 116 C TRP A 7 3.074 1.243 -0.857 1.00 0.00 C ATOM 117 O TRP A 7 3.720 1.292 -1.904 1.00 0.00 O ATOM 118 CB TRP A 7 2.201 -0.942 -1.675 1.00 0.00 C ATOM 119 CG TRP A 7 1.257 -2.082 -1.471 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.101 -2.073 -1.597 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.608 -3.389 -1.049 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.606 -3.323 -1.325 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.430 -4.148 -0.975 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.817 -3.981 -0.744 1.00 0.00 C ATOM 125 CZ2 TRP A 7 0.437 -5.491 -0.602 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.835 -5.310 -0.368 1.00 0.00 C ATOM 127 CH2 TRP A 7 1.648 -6.057 -0.302 1.00 0.00 C ATOM 0 H TRP A 7 0.170 0.204 -0.955 1.00 0.00 H new ATOM 0 HA TRP A 7 2.611 -0.423 0.372 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.937 -0.420 -2.595 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.210 -1.333 -1.809 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.692 -1.212 -1.870 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.589 -3.591 -1.376 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.735 -3.414 -0.798 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.477 -6.064 -0.551 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.775 -5.781 -0.121 1.00 0.00 H new ATOM 0 HH2 TRP A 7 1.690 -7.096 -0.010 1.00 0.00 H new ATOM 138 N TRP A 8 3.085 2.195 0.049 1.00 0.00 N ATOM 139 CA TRP A 8 3.873 3.400 -0.113 1.00 0.00 C ATOM 140 C TRP A 8 5.253 3.221 0.500 1.00 0.00 C ATOM 141 O TRP A 8 6.238 3.780 0.015 1.00 0.00 O ATOM 142 CB TRP A 8 3.150 4.565 0.542 1.00 0.00 C ATOM 143 CG TRP A 8 3.813 5.890 0.319 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.088 6.477 -0.883 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.280 6.796 1.324 1.00 0.00 C ATOM 146 NE1 TRP A 8 4.702 7.691 -0.685 1.00 0.00 N ATOM 147 CE2 TRP A 8 4.830 7.909 0.663 1.00 0.00 C ATOM 148 CE3 TRP A 8 4.287 6.774 2.723 1.00 0.00 C ATOM 149 CZ2 TRP A 8 5.380 8.987 1.348 1.00 0.00 C ATOM 150 CZ3 TRP A 8 4.834 7.846 3.403 1.00 0.00 C ATOM 151 CH2 TRP A 8 5.373 8.939 2.715 1.00 0.00 C ATOM 0 H TRP A 8 2.550 2.158 0.917 1.00 0.00 H new ATOM 0 HA TRP A 8 3.999 3.605 -1.176 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.131 4.610 0.158 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.079 4.380 1.614 1.00 0.00 H new ATOM 0 HD1 TRP A 8 3.857 6.050 -1.848 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.012 8.326 -1.421 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.873 5.935 3.262 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.798 9.831 0.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 4.846 7.840 4.483 1.00 0.00 H new ATOM 0 HH2 TRP A 8 5.792 9.762 3.275 1.00 0.00 H new ATOM 162 N ARG A 9 5.320 2.439 1.574 1.00 0.00 N ATOM 163 CA ARG A 9 6.588 2.194 2.252 1.00 0.00 C ATOM 164 C ARG A 9 6.818 0.715 2.596 1.00 0.00 C ATOM 165 O ARG A 9 7.668 0.416 3.435 1.00 0.00 O ATOM 166 CB ARG A 9 6.661 3.024 3.531 1.00 0.00 C ATOM 167 CG ARG A 9 6.622 4.523 3.286 1.00 0.00 C ATOM 168 CD ARG A 9 7.797 4.977 2.433 1.00 0.00 C ATOM 169 NE ARG A 9 7.775 6.417 2.187 1.00 0.00 N ATOM 170 CZ ARG A 9 8.694 7.059 1.467 1.00 0.00 C ATOM 171 NH1 ARG A 9 9.703 6.391 0.921 1.00 0.00 N ATOM 172 NH2 ARG A 9 8.603 8.370 1.291 1.00 0.00 N ATOM 0 H ARG A 9 4.517 1.968 1.991 1.00 0.00 H new ATOM 0 HA ARG A 9 7.373 2.488 1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.830 2.749 4.181 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.579 2.775 4.064 1.00 0.00 H new ATOM 0 HG2 ARG A 9 5.688 4.788 2.791 1.00 0.00 H new ATOM 0 HG3 ARG A 9 6.638 5.050 4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.730 4.709 2.930 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.779 4.447 1.481 1.00 0.00 H new ATOM 0 HE ARG A 9 7.012 6.962 2.589 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.777 5.382 1.052 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.404 6.887 0.371 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.829 8.888 1.707 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.307 8.861 0.740 1.00 0.00 H new ATOM 186 N PRO A 10 6.096 -0.240 1.974 1.00 0.00 N ATOM 187 CA PRO A 10 6.291 -1.667 2.270 1.00 0.00 C ATOM 188 C PRO A 10 7.620 -2.187 1.746 1.00 0.00 C ATOM 189 O PRO A 10 8.170 -3.156 2.268 1.00 0.00 O ATOM 190 CB PRO A 10 5.140 -2.334 1.526 1.00 0.00 C ATOM 191 CG PRO A 10 4.896 -1.427 0.379 1.00 0.00 C ATOM 192 CD PRO A 10 5.050 -0.043 0.946 1.00 0.00 C ATOM 0 HA PRO A 10 6.305 -1.865 3.342 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.405 -3.338 1.194 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.256 -2.430 2.157 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.609 -1.606 -0.426 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.900 -1.575 -0.038 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.356 0.676 0.186 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.120 0.326 1.378 1.00 0.00 H new ATOM 200 N SER A 11 8.133 -1.536 0.710 1.00 0.00 N ATOM 201 CA SER A 11 9.403 -1.933 0.111 1.00 0.00 C ATOM 202 C SER A 11 10.587 -1.366 0.893 1.00 0.00 C ATOM 203 O SER A 11 11.630 -1.060 0.314 1.00 0.00 O ATOM 204 CB SER A 11 9.471 -1.469 -1.346 1.00 0.00 C ATOM 205 OG SER A 11 8.426 -2.040 -2.113 1.00 0.00 O ATOM 0 H SER A 11 7.690 -0.731 0.266 1.00 0.00 H new ATOM 0 HA SER A 11 9.462 -3.021 0.145 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.405 -0.382 -1.388 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.434 -1.746 -1.775 1.00 0.00 H new ATOM 0 HG SER A 11 8.491 -1.726 -3.039 1.00 0.00 H new ATOM 211 N ILE A 12 10.427 -1.230 2.208 1.00 0.00 N ATOM 212 CA ILE A 12 11.491 -0.703 3.053 1.00 0.00 C ATOM 213 C ILE A 12 12.372 -1.829 3.591 1.00 0.00 C ATOM 214 O ILE A 12 13.266 -2.285 2.846 1.00 0.00 O ATOM 215 CB ILE A 12 10.921 0.115 4.233 1.00 0.00 C ATOM 216 CG1 ILE A 12 12.054 0.659 5.107 1.00 0.00 C ATOM 217 CG2 ILE A 12 9.962 -0.732 5.059 1.00 0.00 C ATOM 218 CD1 ILE A 12 13.017 1.553 4.359 1.00 0.00 C ATOM 219 OXT ILE A 12 12.165 -2.246 4.750 1.00 0.00 O ATOM 0 H ILE A 12 9.573 -1.477 2.708 1.00 0.00 H new ATOM 0 HA ILE A 12 12.096 -0.043 2.431 1.00 0.00 H new ATOM 0 HB ILE A 12 10.366 0.961 3.828 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.624 1.217 5.939 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.606 -0.178 5.535 1.00 0.00 H new ATOM 0 HG21 ILE A 12 9.571 -0.138 5.885 1.00 0.00 H new ATOM 0 HG22 ILE A 12 9.137 -1.066 4.430 1.00 0.00 H new ATOM 0 HG23 ILE A 12 10.491 -1.600 5.454 1.00 0.00 H new ATOM 0 HD11 ILE A 12 13.793 1.902 5.040 1.00 0.00 H new ATOM 0 HD12 ILE A 12 13.475 0.993 3.543 1.00 0.00 H new ATOM 0 HD13 ILE A 12 12.478 2.409 3.954 1.00 0.00 H new