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= -0.0668 X(o=-0.067,f=-0.067) USER MOD Single : A 1 HIS N :NH3+ -166:sc= 0 (180deg=-0.115) USER MOD Single : A 4 LYS NZ :NH3+ -168:sc= -0.0297 (180deg=-0.205) 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 -11.651 0.868 -2.890 1.00 0.00 N ATOM 2 CA HIS A 1 -10.438 0.134 -3.332 1.00 0.00 C ATOM 3 C HIS A 1 -9.657 -0.409 -2.136 1.00 0.00 C ATOM 4 O HIS A 1 -9.600 0.224 -1.083 1.00 0.00 O ATOM 5 CB HIS A 1 -9.561 1.089 -4.145 1.00 0.00 C ATOM 6 CG HIS A 1 -10.246 1.642 -5.357 1.00 0.00 C ATOM 7 ND1 HIS A 1 -10.731 0.849 -6.375 1.00 0.00 N ATOM 8 CD2 HIS A 1 -10.527 2.919 -5.710 1.00 0.00 C ATOM 9 CE1 HIS A 1 -11.279 1.612 -7.303 1.00 0.00 C ATOM 10 NE2 HIS A 1 -11.170 2.872 -6.922 1.00 0.00 N ATOM 0 H1 HIS A 1 -12.281 1.019 -3.704 1.00 0.00 H new ATOM 0 H2 HIS A 1 -12.148 0.312 -2.165 1.00 0.00 H new ATOM 0 H3 HIS A 1 -11.374 1.788 -2.491 1.00 0.00 H new ATOM 0 HA HIS A 1 -10.736 -0.717 -3.944 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -9.247 1.915 -3.506 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -8.657 0.565 -4.455 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -10.290 3.808 -5.144 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -11.738 1.265 -8.217 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -11.509 3.680 -7.444 1.00 0.00 H new ATOM 21 N PRO A 2 -9.042 -1.596 -2.285 1.00 0.00 N ATOM 22 CA PRO A 2 -8.262 -2.233 -1.219 1.00 0.00 C ATOM 23 C PRO A 2 -7.142 -1.345 -0.711 1.00 0.00 C ATOM 24 O PRO A 2 -7.139 -0.132 -0.927 1.00 0.00 O ATOM 25 CB PRO A 2 -7.674 -3.481 -1.902 1.00 0.00 C ATOM 26 CG PRO A 2 -7.775 -3.189 -3.356 1.00 0.00 C ATOM 27 CD PRO A 2 -9.051 -2.427 -3.493 1.00 0.00 C ATOM 0 HA PRO A 2 -8.877 -2.451 -0.346 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -6.640 -3.648 -1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.232 -4.379 -1.637 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.924 -2.604 -3.704 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.794 -4.106 -3.945 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.071 -1.825 -4.402 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.918 -3.086 -3.528 1.00 0.00 H new ATOM 35 N LEU A 3 -6.188 -1.969 -0.043 1.00 0.00 N ATOM 36 CA LEU A 3 -5.037 -1.259 0.500 1.00 0.00 C ATOM 37 C LEU A 3 -3.880 -1.222 -0.497 1.00 0.00 C ATOM 38 O LEU A 3 -2.714 -1.241 -0.106 1.00 0.00 O ATOM 39 CB LEU A 3 -4.583 -1.884 1.823 1.00 0.00 C ATOM 40 CG LEU A 3 -4.386 -3.403 1.811 1.00 0.00 C ATOM 41 CD1 LEU A 3 -3.308 -3.806 0.820 1.00 0.00 C ATOM 42 CD2 LEU A 3 -4.038 -3.902 3.205 1.00 0.00 C ATOM 0 H LEU A 3 -6.186 -2.973 0.139 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.348 -0.232 0.691 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.644 -1.417 2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.317 -1.638 2.590 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.323 -3.863 1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -3.189 -4.889 0.832 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -3.595 -3.484 -0.181 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.365 -3.334 1.096 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -3.901 -4.983 3.181 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -3.117 -3.427 3.542 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.847 -3.654 3.893 1.00 0.00 H new ATOM 54 N LYS A 4 -4.212 -1.166 -1.781 1.00 0.00 N ATOM 55 CA LYS A 4 -3.204 -1.125 -2.833 1.00 0.00 C ATOM 56 C LYS A 4 -2.490 0.223 -2.869 1.00 0.00 C ATOM 57 O LYS A 4 -1.389 0.339 -3.408 1.00 0.00 O ATOM 58 CB LYS A 4 -3.855 -1.396 -4.188 1.00 0.00 C ATOM 59 CG LYS A 4 -2.890 -1.304 -5.357 1.00 0.00 C ATOM 60 CD LYS A 4 -3.582 -1.596 -6.678 1.00 0.00 C ATOM 61 CE LYS A 4 -4.170 -2.998 -6.704 1.00 0.00 C ATOM 62 NZ LYS A 4 -3.127 -4.041 -6.506 1.00 0.00 N ATOM 0 H LYS A 4 -5.174 -1.148 -2.119 1.00 0.00 H new ATOM 0 HA LYS A 4 -2.465 -1.896 -2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.302 -2.390 -4.174 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.666 -0.684 -4.341 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.450 -0.307 -5.389 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -2.072 -2.009 -5.211 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.374 -0.866 -6.844 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.869 -1.485 -7.495 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.927 -3.089 -5.925 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.672 -3.163 -7.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.524 -4.976 -6.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.320 -3.848 -7.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.808 -4.029 -5.516 1.00 0.00 H new ATOM 76 N GLN A 5 -3.123 1.239 -2.304 1.00 0.00 N ATOM 77 CA GLN A 5 -2.546 2.579 -2.284 1.00 0.00 C ATOM 78 C GLN A 5 -1.693 2.827 -1.041 1.00 0.00 C ATOM 79 O GLN A 5 -1.082 3.887 -0.901 1.00 0.00 O ATOM 80 CB GLN A 5 -3.652 3.628 -2.376 1.00 0.00 C ATOM 81 CG GLN A 5 -4.710 3.491 -1.295 1.00 0.00 C ATOM 82 CD GLN A 5 -5.785 4.556 -1.392 1.00 0.00 C ATOM 83 OE1 GLN A 5 -5.501 5.751 -1.302 1.00 0.00 O ATOM 84 NE2 GLN A 5 -7.029 4.130 -1.578 1.00 0.00 N ATOM 0 H GLN A 5 -4.035 1.164 -1.853 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.889 2.660 -3.150 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.206 4.621 -2.313 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -4.130 3.555 -3.353 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.172 2.506 -1.367 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.234 3.549 -0.316 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.221 3.131 -1.647 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.793 4.802 -1.652 1.00 0.00 H new ATOM 93 N TYR A 6 -1.660 1.858 -0.139 1.00 0.00 N ATOM 94 CA TYR A 6 -0.888 1.985 1.094 1.00 0.00 C ATOM 95 C TYR A 6 0.539 1.461 0.947 1.00 0.00 C ATOM 96 O TYR A 6 1.397 1.752 1.779 1.00 0.00 O ATOM 97 CB TYR A 6 -1.621 1.268 2.219 1.00 0.00 C ATOM 98 CG TYR A 6 -2.921 1.944 2.581 1.00 0.00 C ATOM 99 CD1 TYR A 6 -2.963 2.965 3.520 1.00 0.00 C ATOM 100 CD2 TYR A 6 -4.099 1.582 1.952 1.00 0.00 C ATOM 101 CE1 TYR A 6 -4.153 3.597 3.834 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.293 2.207 2.256 1.00 0.00 C ATOM 103 CZ TYR A 6 -5.315 3.213 3.200 1.00 0.00 C ATOM 104 OH TYR A 6 -6.502 3.838 3.506 1.00 0.00 O ATOM 0 H TYR A 6 -2.158 0.973 -0.235 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.799 3.045 1.331 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.821 0.239 1.921 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.979 1.226 3.099 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.052 3.271 4.013 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.085 0.797 1.210 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.171 4.386 4.571 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.204 1.910 1.758 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.224 3.449 2.970 1.00 0.00 H new ATOM 114 N TRP A 7 0.793 0.692 -0.108 1.00 0.00 N ATOM 115 CA TRP A 7 2.110 0.139 -0.359 1.00 0.00 C ATOM 116 C TRP A 7 3.083 1.222 -0.784 1.00 0.00 C ATOM 117 O TRP A 7 3.724 1.133 -1.832 1.00 0.00 O ATOM 118 CB TRP A 7 2.032 -0.936 -1.437 1.00 0.00 C ATOM 119 CG TRP A 7 0.985 -1.967 -1.173 1.00 0.00 C ATOM 120 CD1 TRP A 7 -0.360 -1.839 -1.327 1.00 0.00 C ATOM 121 CD2 TRP A 7 1.207 -3.269 -0.659 1.00 0.00 C ATOM 122 NE1 TRP A 7 -0.986 -3.014 -0.986 1.00 0.00 N ATOM 123 CE2 TRP A 7 -0.038 -3.908 -0.560 1.00 0.00 C ATOM 124 CE3 TRP A 7 2.349 -3.949 -0.289 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -0.164 -5.216 -0.099 1.00 0.00 C ATOM 126 CZ3 TRP A 7 2.236 -5.246 0.175 1.00 0.00 C ATOM 127 CH2 TRP A 7 0.983 -5.870 0.264 1.00 0.00 C ATOM 0 H TRP A 7 0.093 0.439 -0.806 1.00 0.00 H new ATOM 0 HA TRP A 7 2.472 -0.305 0.568 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.831 -0.462 -2.398 1.00 0.00 H new ATOM 0 HB3 TRP A 7 3.002 -1.427 -1.521 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.862 -0.946 -1.667 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.989 -3.191 -1.041 1.00 0.00 H new ATOM 0 HE3 TRP A 7 3.317 -3.475 -0.361 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.129 -5.696 -0.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.123 -5.785 0.473 1.00 0.00 H new ATOM 0 HH2 TRP A 7 0.922 -6.886 0.626 1.00 0.00 H new ATOM 138 N TRP A 8 3.180 2.238 0.043 1.00 0.00 N ATOM 139 CA TRP A 8 4.064 3.357 -0.216 1.00 0.00 C ATOM 140 C TRP A 8 5.452 3.091 0.352 1.00 0.00 C ATOM 141 O TRP A 8 6.454 3.543 -0.199 1.00 0.00 O ATOM 142 CB TRP A 8 3.471 4.615 0.401 1.00 0.00 C ATOM 143 CG TRP A 8 4.236 5.863 0.082 1.00 0.00 C ATOM 144 CD1 TRP A 8 4.514 6.359 -1.159 1.00 0.00 C ATOM 145 CD2 TRP A 8 4.811 6.780 1.020 1.00 0.00 C ATOM 146 NE1 TRP A 8 5.233 7.525 -1.051 1.00 0.00 N ATOM 147 CE2 TRP A 8 5.427 7.804 0.277 1.00 0.00 C ATOM 148 CE3 TRP A 8 4.867 6.833 2.417 1.00 0.00 C ATOM 149 CZ2 TRP A 8 6.089 8.870 0.883 1.00 0.00 C ATOM 150 CZ3 TRP A 8 5.522 7.890 3.016 1.00 0.00 C ATOM 151 CH2 TRP A 8 6.126 8.897 2.251 1.00 0.00 C ATOM 0 H TRP A 8 2.651 2.314 0.912 1.00 0.00 H new ATOM 0 HA TRP A 8 4.163 3.492 -1.293 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.445 4.730 0.053 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.429 4.493 1.483 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.213 5.902 -2.090 1.00 0.00 H new ATOM 0 HE1 TRP A 8 5.568 8.090 -1.831 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.406 6.061 3.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 6.556 9.646 0.295 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.570 7.942 4.094 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.631 9.711 2.751 1.00 0.00 H new ATOM 162 N ARG A 9 5.504 2.360 1.463 1.00 0.00 N ATOM 163 CA ARG A 9 6.781 2.050 2.099 1.00 0.00 C ATOM 164 C ARG A 9 6.939 0.572 2.488 1.00 0.00 C ATOM 165 O ARG A 9 7.842 0.244 3.258 1.00 0.00 O ATOM 166 CB ARG A 9 6.964 2.919 3.342 1.00 0.00 C ATOM 167 CG ARG A 9 7.026 4.407 3.040 1.00 0.00 C ATOM 168 CD ARG A 9 8.196 4.740 2.129 1.00 0.00 C ATOM 169 NE ARG A 9 8.281 6.171 1.847 1.00 0.00 N ATOM 170 CZ ARG A 9 9.214 6.720 1.071 1.00 0.00 C ATOM 171 NH1 ARG A 9 10.137 5.960 0.495 1.00 0.00 N ATOM 172 NH2 ARG A 9 9.222 8.029 0.869 1.00 0.00 N ATOM 0 H ARG A 9 4.687 1.975 1.937 1.00 0.00 H new ATOM 0 HA ARG A 9 7.549 2.263 1.356 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.141 2.731 4.031 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.881 2.622 3.851 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.095 4.723 2.569 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.118 4.965 3.972 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.124 4.407 2.594 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.094 4.192 1.193 1.00 0.00 H new ATOM 0 HE ARG A 9 7.585 6.786 2.269 1.00 0.00 H new ATOM 0 HH11 ARG A 9 10.134 4.951 0.646 1.00 0.00 H new ATOM 0 HH12 ARG A 9 10.850 6.385 -0.099 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.513 8.617 1.308 1.00 0.00 H new ATOM 0 HH22 ARG A 9 9.937 8.449 0.275 1.00 0.00 H new ATOM 186 N PRO A 10 6.100 -0.358 1.980 1.00 0.00 N ATOM 187 CA PRO A 10 6.234 -1.781 2.326 1.00 0.00 C ATOM 188 C PRO A 10 7.477 -2.404 1.711 1.00 0.00 C ATOM 189 O PRO A 10 8.029 -3.369 2.239 1.00 0.00 O ATOM 190 CB PRO A 10 4.981 -2.407 1.726 1.00 0.00 C ATOM 191 CG PRO A 10 4.669 -1.531 0.570 1.00 0.00 C ATOM 192 CD PRO A 10 4.976 -0.139 1.045 1.00 0.00 C ATOM 0 HA PRO A 10 6.334 -1.934 3.401 1.00 0.00 H new ATOM 0 HB2 PRO A 10 5.158 -3.436 1.412 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.161 -2.429 2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.272 -1.794 -0.299 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.624 -1.626 0.273 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.256 0.518 0.221 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.120 0.318 1.541 1.00 0.00 H new ATOM 200 N SER A 11 7.915 -1.842 0.590 1.00 0.00 N ATOM 201 CA SER A 11 9.097 -2.339 -0.101 1.00 0.00 C ATOM 202 C SER A 11 10.374 -1.748 0.497 1.00 0.00 C ATOM 203 O SER A 11 11.415 -1.714 -0.160 1.00 0.00 O ATOM 204 CB SER A 11 9.018 -2.007 -1.591 1.00 0.00 C ATOM 205 OG SER A 11 7.877 -2.598 -2.185 1.00 0.00 O ATOM 0 H SER A 11 7.469 -1.042 0.141 1.00 0.00 H new ATOM 0 HA SER A 11 9.129 -3.421 0.024 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.982 -0.926 -1.724 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.918 -2.361 -2.094 1.00 0.00 H new ATOM 0 HG SER A 11 7.849 -2.369 -3.138 1.00 0.00 H new ATOM 211 N ILE A 12 10.292 -1.283 1.744 1.00 0.00 N ATOM 212 CA ILE A 12 11.446 -0.699 2.413 1.00 0.00 C ATOM 213 C ILE A 12 11.964 0.517 1.649 1.00 0.00 C ATOM 214 O ILE A 12 12.771 0.327 0.715 1.00 0.00 O ATOM 215 CB ILE A 12 12.585 -1.729 2.563 1.00 0.00 C ATOM 216 CG1 ILE A 12 12.096 -2.951 3.342 1.00 0.00 C ATOM 217 CG2 ILE A 12 13.787 -1.102 3.259 1.00 0.00 C ATOM 218 CD1 ILE A 12 11.613 -2.626 4.739 1.00 0.00 C ATOM 219 OXT ILE A 12 11.556 1.647 1.990 1.00 0.00 O ATOM 0 H ILE A 12 9.441 -1.301 2.306 1.00 0.00 H new ATOM 0 HA ILE A 12 11.118 -0.386 3.404 1.00 0.00 H new ATOM 0 HB ILE A 12 12.893 -2.050 1.568 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.286 -3.424 2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 12 12.906 -3.678 3.407 1.00 0.00 H new ATOM 0 HG21 ILE A 12 14.580 -1.844 3.355 1.00 0.00 H new ATOM 0 HG22 ILE A 12 14.149 -0.259 2.671 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.493 -0.754 4.249 1.00 0.00 H new ATOM 0 HD11 ILE A 12 11.282 -3.540 5.231 1.00 0.00 H new ATOM 0 HD12 ILE A 12 12.427 -2.180 5.311 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.782 -1.923 4.682 1.00 0.00 H new