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= -0.072 X(o=-0.072,f=-0.072) USER MOD Single : A 1 HIS N :NH3+ -168:sc= 0 (180deg=-0.1) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.602 K(o=-0.6,f=-0.025) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 5:sc= 0.395 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -4.730 7.507 3.333 1.00 0.00 N ATOM 2 CA HIS A 1 -4.024 6.240 3.660 1.00 0.00 C ATOM 3 C HIS A 1 -4.909 5.027 3.386 1.00 0.00 C ATOM 4 O HIS A 1 -5.645 4.575 4.262 1.00 0.00 O ATOM 5 CB HIS A 1 -3.619 6.275 5.135 1.00 0.00 C ATOM 6 CG HIS A 1 -2.707 7.411 5.479 1.00 0.00 C ATOM 7 ND1 HIS A 1 -1.469 7.585 4.898 1.00 0.00 N ATOM 8 CD2 HIS A 1 -2.860 8.436 6.351 1.00 0.00 C ATOM 9 CE1 HIS A 1 -0.899 8.668 5.397 1.00 0.00 C ATOM 10 NE2 HIS A 1 -1.721 9.203 6.280 1.00 0.00 N ATOM 0 H1 HIS A 1 -4.050 8.293 3.333 1.00 0.00 H new ATOM 0 H2 HIS A 1 -5.168 7.428 2.393 1.00 0.00 H new ATOM 0 H3 HIS A 1 -5.467 7.687 4.044 1.00 0.00 H new ATOM 0 HA HIS A 1 -3.140 6.150 3.028 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -4.517 6.343 5.748 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -3.128 5.336 5.391 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -3.716 8.617 6.984 1.00 0.00 H new ATOM 0 HE1 HIS A 1 0.075 9.050 5.128 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -1.541 10.048 6.822 1.00 0.00 H new ATOM 21 N PRO A 2 -4.850 4.483 2.157 1.00 0.00 N ATOM 22 CA PRO A 2 -5.652 3.317 1.771 1.00 0.00 C ATOM 23 C PRO A 2 -5.210 2.048 2.492 1.00 0.00 C ATOM 24 O PRO A 2 -4.103 1.978 3.027 1.00 0.00 O ATOM 25 CB PRO A 2 -5.400 3.192 0.266 1.00 0.00 C ATOM 26 CG PRO A 2 -4.081 3.847 0.045 1.00 0.00 C ATOM 27 CD PRO A 2 -3.999 4.960 1.051 1.00 0.00 C ATOM 0 HA PRO A 2 -6.703 3.442 2.030 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.380 2.148 -0.046 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -6.186 3.682 -0.309 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.265 3.137 0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.002 4.233 -0.971 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.973 5.132 1.378 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -4.364 5.901 0.640 1.00 0.00 H new ATOM 35 N LEU A 3 -6.082 1.045 2.502 1.00 0.00 N ATOM 36 CA LEU A 3 -5.782 -0.222 3.158 1.00 0.00 C ATOM 37 C LEU A 3 -6.309 -1.412 2.357 1.00 0.00 C ATOM 38 O LEU A 3 -6.405 -2.524 2.874 1.00 0.00 O ATOM 39 CB LEU A 3 -6.353 -0.227 4.582 1.00 0.00 C ATOM 40 CG LEU A 3 -7.867 -0.026 4.694 1.00 0.00 C ATOM 41 CD1 LEU A 3 -8.633 -1.127 3.974 1.00 0.00 C ATOM 42 CD2 LEU A 3 -8.286 0.046 6.155 1.00 0.00 C ATOM 0 H LEU A 3 -7.002 1.085 2.063 1.00 0.00 H new ATOM 0 HA LEU A 3 -4.698 -0.324 3.212 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -6.096 -1.176 5.053 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.858 0.558 5.154 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.113 0.919 4.209 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.704 -0.951 4.075 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.363 -1.127 2.918 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -8.381 -2.092 4.413 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -9.365 0.189 6.218 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -8.013 -0.882 6.658 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.781 0.882 6.638 1.00 0.00 H new ATOM 54 N LYS A 4 -6.644 -1.174 1.091 1.00 0.00 N ATOM 55 CA LYS A 4 -7.156 -2.231 0.226 1.00 0.00 C ATOM 56 C LYS A 4 -6.141 -2.606 -0.850 1.00 0.00 C ATOM 57 O LYS A 4 -6.230 -3.675 -1.455 1.00 0.00 O ATOM 58 CB LYS A 4 -8.469 -1.791 -0.427 1.00 0.00 C ATOM 59 CG LYS A 4 -9.074 -2.840 -1.347 1.00 0.00 C ATOM 60 CD LYS A 4 -10.373 -2.354 -1.968 1.00 0.00 C ATOM 61 CE LYS A 4 -10.976 -3.402 -2.889 1.00 0.00 C ATOM 62 NZ LYS A 4 -12.251 -2.937 -3.502 1.00 0.00 N ATOM 0 H LYS A 4 -6.570 -0.261 0.643 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.338 -3.110 0.844 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.189 -1.546 0.354 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -8.294 -0.878 -0.996 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -8.363 -3.088 -2.135 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.258 -3.756 -0.785 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.085 -2.108 -1.180 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -10.189 -1.438 -2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.263 -3.646 -3.676 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.157 -4.318 -2.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -12.629 -3.681 -4.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -12.941 -2.728 -2.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.075 -2.077 -4.060 1.00 0.00 H new ATOM 76 N GLN A 5 -5.175 -1.724 -1.083 1.00 0.00 N ATOM 77 CA GLN A 5 -4.143 -1.967 -2.087 1.00 0.00 C ATOM 78 C GLN A 5 -3.077 -2.925 -1.560 1.00 0.00 C ATOM 79 O GLN A 5 -2.334 -3.526 -2.336 1.00 0.00 O ATOM 80 CB GLN A 5 -3.496 -0.648 -2.513 1.00 0.00 C ATOM 81 CG GLN A 5 -2.408 -0.813 -3.561 1.00 0.00 C ATOM 82 CD GLN A 5 -1.783 0.507 -3.966 1.00 0.00 C ATOM 83 OE1 GLN A 5 -2.465 1.404 -4.463 1.00 0.00 O ATOM 84 NE2 GLN A 5 -0.478 0.632 -3.757 1.00 0.00 N ATOM 0 H GLN A 5 -5.084 -0.835 -0.591 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.619 -2.428 -2.953 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.267 0.015 -2.904 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.072 -0.161 -1.635 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.633 -1.474 -3.173 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.828 -1.297 -4.442 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.048 -0.137 -3.342 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.001 1.497 -4.011 1.00 0.00 H new ATOM 93 N TYR A 6 -3.004 -3.062 -0.240 1.00 0.00 N ATOM 94 CA TYR A 6 -2.026 -3.945 0.385 1.00 0.00 C ATOM 95 C TYR A 6 -0.605 -3.493 0.065 1.00 0.00 C ATOM 96 O TYR A 6 0.046 -4.040 -0.825 1.00 0.00 O ATOM 97 CB TYR A 6 -2.233 -5.388 -0.087 1.00 0.00 C ATOM 98 CG TYR A 6 -3.598 -5.966 0.242 1.00 0.00 C ATOM 99 CD1 TYR A 6 -4.559 -5.224 0.925 1.00 0.00 C ATOM 100 CD2 TYR A 6 -3.922 -7.266 -0.131 1.00 0.00 C ATOM 101 CE1 TYR A 6 -5.798 -5.760 1.221 1.00 0.00 C ATOM 102 CE2 TYR A 6 -5.160 -7.806 0.163 1.00 0.00 C ATOM 103 CZ TYR A 6 -6.093 -7.050 0.838 1.00 0.00 C ATOM 104 OH TYR A 6 -7.325 -7.586 1.132 1.00 0.00 O ATOM 0 H TYR A 6 -3.611 -2.573 0.418 1.00 0.00 H new ATOM 0 HA TYR A 6 -2.170 -3.900 1.465 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.085 -5.429 -1.166 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -1.467 -6.018 0.364 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.332 -4.213 1.228 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.194 -7.864 -0.659 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -6.532 -5.170 1.750 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.395 -8.817 -0.135 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.372 -8.504 0.792 1.00 0.00 H new ATOM 114 N TRP A 7 -0.130 -2.490 0.796 1.00 0.00 N ATOM 115 CA TRP A 7 1.213 -1.964 0.591 1.00 0.00 C ATOM 116 C TRP A 7 2.267 -3.038 0.842 1.00 0.00 C ATOM 117 O TRP A 7 1.946 -4.152 1.255 1.00 0.00 O ATOM 118 CB TRP A 7 1.462 -0.768 1.509 1.00 0.00 C ATOM 119 CG TRP A 7 1.340 -1.099 2.966 1.00 0.00 C ATOM 120 CD1 TRP A 7 2.077 -2.013 3.663 1.00 0.00 C ATOM 121 CD2 TRP A 7 0.426 -0.520 3.903 1.00 0.00 C ATOM 122 NE1 TRP A 7 1.676 -2.038 4.977 1.00 0.00 N ATOM 123 CE2 TRP A 7 0.663 -1.130 5.149 1.00 0.00 C ATOM 124 CE3 TRP A 7 -0.571 0.455 3.810 1.00 0.00 C ATOM 125 CZ2 TRP A 7 -0.058 -0.796 6.292 1.00 0.00 C ATOM 126 CZ3 TRP A 7 -1.287 0.786 4.946 1.00 0.00 C ATOM 127 CH2 TRP A 7 -1.027 0.162 6.172 1.00 0.00 C ATOM 0 H TRP A 7 -0.656 -2.025 1.536 1.00 0.00 H new ATOM 0 HA TRP A 7 1.291 -1.640 -0.447 1.00 0.00 H new ATOM 0 HB2 TRP A 7 2.460 -0.373 1.316 1.00 0.00 H new ATOM 0 HB3 TRP A 7 0.753 0.023 1.263 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.860 -2.626 3.243 1.00 0.00 H new ATOM 0 HE1 TRP A 7 2.068 -2.635 5.706 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -0.779 0.941 2.868 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 0.140 -1.276 7.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.060 1.538 4.886 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -1.603 0.443 7.041 1.00 0.00 H new ATOM 138 N TRP A 8 3.526 -2.693 0.589 1.00 0.00 N ATOM 139 CA TRP A 8 4.629 -3.625 0.788 1.00 0.00 C ATOM 140 C TRP A 8 5.957 -2.922 0.488 1.00 0.00 C ATOM 141 O TRP A 8 6.528 -2.263 1.358 1.00 0.00 O ATOM 142 CB TRP A 8 4.441 -4.852 -0.116 1.00 0.00 C ATOM 143 CG TRP A 8 5.501 -5.915 0.020 1.00 0.00 C ATOM 144 CD1 TRP A 8 5.569 -7.070 -0.705 1.00 0.00 C ATOM 145 CD2 TRP A 8 6.580 -5.980 0.974 1.00 0.00 C ATOM 146 NE1 TRP A 8 6.655 -7.813 -0.316 1.00 0.00 N ATOM 147 CE2 TRP A 8 7.286 -7.174 0.717 1.00 0.00 C ATOM 148 CE3 TRP A 8 7.039 -5.146 2.003 1.00 0.00 C ATOM 149 CZ2 TRP A 8 8.412 -7.551 1.444 1.00 0.00 C ATOM 150 CZ3 TRP A 8 8.155 -5.527 2.726 1.00 0.00 C ATOM 151 CH2 TRP A 8 8.830 -6.717 2.442 1.00 0.00 C ATOM 0 H TRP A 8 3.807 -1.774 0.246 1.00 0.00 H new ATOM 0 HA TRP A 8 4.643 -3.962 1.825 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.471 -5.299 0.101 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.414 -4.519 -1.153 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.868 -7.358 -1.475 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.945 -8.699 -0.730 1.00 0.00 H new ATOM 0 HE3 TRP A 8 6.529 -4.221 2.228 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 8.936 -8.470 1.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 8.511 -4.893 3.525 1.00 0.00 H new ATOM 0 HH2 TRP A 8 9.700 -6.983 3.024 1.00 0.00 H new ATOM 162 N ARG A 9 6.442 -3.061 -0.740 1.00 0.00 N ATOM 163 CA ARG A 9 7.697 -2.438 -1.142 1.00 0.00 C ATOM 164 C ARG A 9 7.583 -0.912 -1.162 1.00 0.00 C ATOM 165 O ARG A 9 8.421 -0.219 -0.586 1.00 0.00 O ATOM 166 CB ARG A 9 8.129 -2.951 -2.518 1.00 0.00 C ATOM 167 CG ARG A 9 8.349 -4.453 -2.564 1.00 0.00 C ATOM 168 CD ARG A 9 9.432 -4.888 -1.589 1.00 0.00 C ATOM 169 NE ARG A 9 9.653 -6.332 -1.625 1.00 0.00 N ATOM 170 CZ ARG A 9 10.547 -6.964 -0.868 1.00 0.00 C ATOM 171 NH1 ARG A 9 11.306 -6.284 -0.017 1.00 0.00 N ATOM 172 NH2 ARG A 9 10.682 -8.280 -0.960 1.00 0.00 N ATOM 0 H ARG A 9 5.985 -3.600 -1.475 1.00 0.00 H new ATOM 0 HA ARG A 9 8.453 -2.710 -0.405 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.370 -2.680 -3.252 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.050 -2.448 -2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 9 7.417 -4.966 -2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 9 8.628 -4.750 -3.575 1.00 0.00 H new ATOM 0 HD2 ARG A 9 10.363 -4.373 -1.827 1.00 0.00 H new ATOM 0 HD3 ARG A 9 9.152 -4.589 -0.579 1.00 0.00 H new ATOM 0 HE ARG A 9 9.089 -6.888 -2.268 1.00 0.00 H new ATOM 0 HH11 ARG A 9 11.206 -5.272 0.059 1.00 0.00 H new ATOM 0 HH12 ARG A 9 11.989 -6.774 0.561 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.101 -8.808 -1.611 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.367 -8.764 -0.380 1.00 0.00 H new ATOM 186 N PRO A 10 6.550 -0.361 -1.828 1.00 0.00 N ATOM 187 CA PRO A 10 6.358 1.091 -1.908 1.00 0.00 C ATOM 188 C PRO A 10 5.904 1.696 -0.586 1.00 0.00 C ATOM 189 O PRO A 10 6.145 2.872 -0.312 1.00 0.00 O ATOM 190 CB PRO A 10 5.270 1.248 -2.971 1.00 0.00 C ATOM 191 CG PRO A 10 4.500 -0.024 -2.913 1.00 0.00 C ATOM 192 CD PRO A 10 5.494 -1.097 -2.555 1.00 0.00 C ATOM 0 HA PRO A 10 7.287 1.609 -2.148 1.00 0.00 H new ATOM 0 HB2 PRO A 10 4.632 2.107 -2.761 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.702 1.405 -3.959 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.705 0.035 -2.169 1.00 0.00 H new ATOM 0 HG3 PRO A 10 4.025 -0.236 -3.871 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.043 -1.870 -1.933 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.888 -1.591 -3.443 1.00 0.00 H new ATOM 200 N SER A 11 5.249 0.882 0.228 1.00 0.00 N ATOM 201 CA SER A 11 4.756 1.326 1.531 1.00 0.00 C ATOM 202 C SER A 11 3.952 2.618 1.405 1.00 0.00 C ATOM 203 O SER A 11 4.517 3.712 1.373 1.00 0.00 O ATOM 204 CB SER A 11 5.925 1.532 2.495 1.00 0.00 C ATOM 205 OG SER A 11 6.651 0.329 2.683 1.00 0.00 O ATOM 0 H SER A 11 5.044 -0.094 0.012 1.00 0.00 H new ATOM 0 HA SER A 11 4.098 0.551 1.924 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.589 2.304 2.106 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.550 1.888 3.455 1.00 0.00 H new ATOM 0 HG SER A 11 6.292 -0.366 2.093 1.00 0.00 H new ATOM 211 N ILE A 12 2.632 2.484 1.335 1.00 0.00 N ATOM 212 CA ILE A 12 1.752 3.639 1.214 1.00 0.00 C ATOM 213 C ILE A 12 1.812 4.503 2.470 1.00 0.00 C ATOM 214 O ILE A 12 1.648 5.736 2.349 1.00 0.00 O ATOM 215 CB ILE A 12 0.292 3.207 0.962 1.00 0.00 C ATOM 216 CG1 ILE A 12 0.196 2.392 -0.329 1.00 0.00 C ATOM 217 CG2 ILE A 12 -0.625 4.422 0.892 1.00 0.00 C ATOM 218 CD1 ILE A 12 0.650 3.150 -1.557 1.00 0.00 C ATOM 219 OXT ILE A 12 2.023 3.941 3.565 1.00 0.00 O ATOM 0 H ILE A 12 2.148 1.586 1.360 1.00 0.00 H new ATOM 0 HA ILE A 12 2.100 4.221 0.360 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.031 2.583 1.795 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.799 1.490 -0.225 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.836 2.071 -0.471 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.649 4.095 0.714 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.577 4.969 1.834 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.305 5.073 0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.555 2.511 -2.435 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.031 4.038 -1.686 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.692 3.448 -1.436 1.00 0.00 H new TER 231 ILE A 12