USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= -0.401 K(o=-0.4,f=-1.6) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HD1:sc=-0.00423 X(o=-0.0042,f=-0.4) USER MOD Single : A 9 HIS : no HE2:sc= 0.135 K(o=0.13,f=-0.8) USER MOD Single : A 10 SER OG : rot -23:sc= 0.147 USER MOD Single : A 13 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 27 N TYR A 2 0.842 3.620 1.338 1.00 0.00 N ATOM 28 CA TYR A 2 1.425 2.745 2.350 1.00 0.00 C ATOM 29 C TYR A 2 0.502 2.100 3.387 1.00 0.00 C ATOM 30 O TYR A 2 0.888 1.129 4.037 1.00 0.00 O ATOM 31 CB TYR A 2 2.662 3.416 2.956 1.00 0.00 C ATOM 32 CG TYR A 2 3.103 2.855 4.289 1.00 0.00 C ATOM 33 CD1 TYR A 2 2.512 3.332 5.470 1.00 0.00 C ATOM 34 CD2 TYR A 2 4.095 1.865 4.342 1.00 0.00 C ATOM 35 CE1 TYR A 2 2.910 2.812 6.710 1.00 0.00 C ATOM 36 CE2 TYR A 2 4.500 1.348 5.582 1.00 0.00 C ATOM 37 CZ TYR A 2 3.908 1.820 6.769 1.00 0.00 C ATOM 38 OH TYR A 2 4.301 1.311 7.972 1.00 0.00 O ATOM 0 HA TYR A 2 1.709 1.849 1.798 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.488 3.327 2.250 1.00 0.00 H new ATOM 0 HB3 TYR A 2 2.458 4.480 3.076 1.00 0.00 H new ATOM 0 HD1 TYR A 2 1.752 4.098 5.423 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.546 1.501 3.431 1.00 0.00 H new ATOM 0 HE1 TYR A 2 2.452 3.172 7.619 1.00 0.00 H new ATOM 0 HE2 TYR A 2 5.266 0.588 5.626 1.00 0.00 H new ATOM 0 HH TYR A 2 4.997 0.636 7.830 1.00 0.00 H new ATOM 48 N HIS A 3 -0.716 2.619 3.563 1.00 0.00 N ATOM 49 CA HIS A 3 -1.647 2.089 4.554 1.00 0.00 C ATOM 50 C HIS A 3 -2.089 0.674 4.191 1.00 0.00 C ATOM 51 O HIS A 3 -2.629 -0.040 5.034 1.00 0.00 O ATOM 52 CB HIS A 3 -2.857 3.018 4.675 1.00 0.00 C ATOM 53 CG HIS A 3 -3.709 3.101 3.440 1.00 0.00 C ATOM 54 ND1 HIS A 3 -4.452 2.047 2.900 1.00 0.00 N ATOM 55 CD2 HIS A 3 -3.922 4.227 2.697 1.00 0.00 C ATOM 56 CE1 HIS A 3 -5.081 2.564 1.832 1.00 0.00 C ATOM 57 NE2 HIS A 3 -4.783 3.868 1.686 1.00 0.00 N ATOM 0 H HIS A 3 -1.078 3.408 3.028 1.00 0.00 H new ATOM 0 HA HIS A 3 -1.139 2.039 5.517 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -3.476 2.680 5.506 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -2.506 4.019 4.926 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -3.498 5.205 2.869 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -5.737 2.008 1.179 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -5.135 4.484 0.953 1.00 0.00 H new ATOM 65 N ARG A 4 -1.860 0.266 2.940 1.00 0.00 N ATOM 66 CA ARG A 4 -2.230 -1.057 2.459 1.00 0.00 C ATOM 67 C ARG A 4 -1.421 -2.159 3.142 1.00 0.00 C ATOM 68 O ARG A 4 -1.781 -3.329 3.038 1.00 0.00 O ATOM 69 CB ARG A 4 -2.024 -1.119 0.940 1.00 0.00 C ATOM 70 CG ARG A 4 -3.347 -1.363 0.212 1.00 0.00 C ATOM 71 CD ARG A 4 -3.911 -2.741 0.566 1.00 0.00 C ATOM 72 NE ARG A 4 -5.168 -3.002 -0.143 1.00 0.00 N ATOM 73 CZ ARG A 4 -5.367 -4.000 -1.010 1.00 0.00 C ATOM 74 NH1 ARG A 4 -4.396 -4.858 -1.312 1.00 0.00 N ATOM 75 NH2 ARG A 4 -6.555 -4.150 -1.585 1.00 0.00 N ATOM 0 H ARG A 4 -1.411 0.850 2.234 1.00 0.00 H new ATOM 0 HA ARG A 4 -3.279 -1.225 2.702 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -1.581 -0.186 0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -1.320 -1.916 0.698 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -4.065 -0.589 0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -3.194 -1.292 -0.865 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -3.182 -3.511 0.313 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -4.078 -2.802 1.641 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.951 -2.374 0.039 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -3.477 -4.762 -0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.570 -5.612 -1.976 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -7.313 -3.504 -1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.709 -4.911 -2.247 1.00 0.00 H new ATOM 89 N LEU A 5 -0.342 -1.801 3.840 1.00 0.00 N ATOM 90 CA LEU A 5 0.469 -2.775 4.553 1.00 0.00 C ATOM 91 C LEU A 5 -0.325 -3.410 5.695 1.00 0.00 C ATOM 92 O LEU A 5 -0.064 -4.551 6.069 1.00 0.00 O ATOM 93 CB LEU A 5 1.731 -2.073 5.071 1.00 0.00 C ATOM 94 CG LEU A 5 2.614 -2.977 5.941 1.00 0.00 C ATOM 95 CD1 LEU A 5 3.126 -4.183 5.152 1.00 0.00 C ATOM 96 CD2 LEU A 5 3.812 -2.177 6.441 1.00 0.00 C ATOM 0 H LEU A 5 -0.013 -0.839 3.924 1.00 0.00 H new ATOM 0 HA LEU A 5 0.757 -3.582 3.879 1.00 0.00 H new ATOM 0 HB2 LEU A 5 2.314 -1.716 4.222 1.00 0.00 H new ATOM 0 HB3 LEU A 5 1.439 -1.196 5.649 1.00 0.00 H new ATOM 0 HG LEU A 5 2.012 -3.337 6.775 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.748 -4.803 5.798 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.280 -4.769 4.793 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.715 -3.838 4.302 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.443 -2.815 7.060 1.00 0.00 H new ATOM 0 HD22 LEU A 5 4.388 -1.814 5.590 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.463 -1.330 7.031 1.00 0.00 H new ATOM 108 N SER A 6 -1.298 -2.680 6.251 1.00 0.00 N ATOM 109 CA SER A 6 -2.099 -3.178 7.362 1.00 0.00 C ATOM 110 C SER A 6 -2.979 -4.352 6.933 1.00 0.00 C ATOM 111 O SER A 6 -3.465 -5.098 7.783 1.00 0.00 O ATOM 112 CB SER A 6 -2.958 -2.033 7.908 1.00 0.00 C ATOM 113 OG SER A 6 -3.712 -2.479 9.018 1.00 0.00 O ATOM 0 H SER A 6 -1.546 -1.739 5.945 1.00 0.00 H new ATOM 0 HA SER A 6 -1.432 -3.543 8.143 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.321 -1.199 8.202 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.626 -1.665 7.129 1.00 0.00 H new ATOM 0 HG SER A 6 -4.257 -1.740 9.361 1.00 0.00 H new ATOM 119 N HIS A 7 -3.185 -4.520 5.622 1.00 0.00 N ATOM 120 CA HIS A 7 -3.989 -5.608 5.089 1.00 0.00 C ATOM 121 C HIS A 7 -3.221 -6.926 5.181 1.00 0.00 C ATOM 122 O HIS A 7 -3.822 -7.994 5.280 1.00 0.00 O ATOM 123 CB HIS A 7 -4.326 -5.288 3.634 1.00 0.00 C ATOM 124 CG HIS A 7 -5.307 -6.249 3.010 1.00 0.00 C ATOM 125 ND1 HIS A 7 -5.012 -7.543 2.565 1.00 0.00 N ATOM 126 CD2 HIS A 7 -6.621 -5.976 2.761 1.00 0.00 C ATOM 127 CE1 HIS A 7 -6.165 -8.016 2.066 1.00 0.00 C ATOM 128 NE2 HIS A 7 -7.144 -7.100 2.171 1.00 0.00 N ATOM 0 H HIS A 7 -2.797 -3.903 4.908 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.907 -5.713 5.667 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.735 -4.279 3.579 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -3.406 -5.291 3.049 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.145 -5.058 2.984 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -6.290 -9.000 1.638 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -8.110 -7.220 1.865 1.00 0.00 H new ATOM 136 N ILE A 8 -1.887 -6.850 5.149 1.00 0.00 N ATOM 137 CA ILE A 8 -1.052 -8.038 5.191 1.00 0.00 C ATOM 138 C ILE A 8 -0.941 -8.556 6.624 1.00 0.00 C ATOM 139 O ILE A 8 -0.839 -9.760 6.843 1.00 0.00 O ATOM 140 CB ILE A 8 0.320 -7.705 4.585 1.00 0.00 C ATOM 141 CG1 ILE A 8 0.124 -7.264 3.127 1.00 0.00 C ATOM 142 CG2 ILE A 8 1.257 -8.913 4.668 1.00 0.00 C ATOM 143 CD1 ILE A 8 1.435 -6.865 2.448 1.00 0.00 C ATOM 0 H ILE A 8 -1.369 -5.973 5.094 1.00 0.00 H new ATOM 0 HA ILE A 8 -1.501 -8.837 4.600 1.00 0.00 H new ATOM 0 HB ILE A 8 0.781 -6.895 5.150 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.338 -8.076 2.566 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.567 -6.421 3.097 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.223 -8.655 4.233 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.393 -9.197 5.712 1.00 0.00 H new ATOM 0 HG23 ILE A 8 0.823 -9.748 4.118 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.235 -6.563 1.420 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.887 -6.034 2.989 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.119 -7.714 2.450 1.00 0.00 H new ATOM 155 N HIS A 9 -0.969 -7.652 7.610 1.00 0.00 N ATOM 156 CA HIS A 9 -0.927 -8.032 9.013 1.00 0.00 C ATOM 157 C HIS A 9 -2.282 -8.555 9.487 1.00 0.00 C ATOM 158 O HIS A 9 -2.334 -9.452 10.324 1.00 0.00 O ATOM 159 CB HIS A 9 -0.494 -6.829 9.856 1.00 0.00 C ATOM 160 CG HIS A 9 0.936 -6.419 9.625 1.00 0.00 C ATOM 161 ND1 HIS A 9 1.457 -5.938 8.423 1.00 0.00 N ATOM 162 CD2 HIS A 9 1.921 -6.420 10.567 1.00 0.00 C ATOM 163 CE1 HIS A 9 2.751 -5.674 8.671 1.00 0.00 C ATOM 164 NE2 HIS A 9 3.057 -5.951 9.951 1.00 0.00 N ATOM 0 H HIS A 9 -1.021 -6.646 7.452 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.203 -8.838 9.132 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -1.147 -5.985 9.633 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.630 -7.067 10.911 1.00 0.00 H new ATOM 0 HD1 HIS A 9 0.960 -5.813 7.541 1.00 0.00 H new ATOM 0 HD2 HIS A 9 1.827 -6.729 11.598 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.450 -5.292 7.942 1.00 0.00 H new ATOM 172 N SER A 10 -3.385 -8.011 8.962 1.00 0.00 N ATOM 173 CA SER A 10 -4.717 -8.446 9.360 1.00 0.00 C ATOM 174 C SER A 10 -5.023 -9.836 8.807 1.00 0.00 C ATOM 175 O SER A 10 -5.859 -10.550 9.358 1.00 0.00 O ATOM 176 CB SER A 10 -5.754 -7.426 8.881 1.00 0.00 C ATOM 177 OG SER A 10 -5.791 -7.380 7.470 1.00 0.00 O ATOM 0 H SER A 10 -3.376 -7.270 8.261 1.00 0.00 H new ATOM 0 HA SER A 10 -4.759 -8.508 10.447 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.738 -7.691 9.268 1.00 0.00 H new ATOM 0 HB3 SER A 10 -5.511 -6.440 9.276 1.00 0.00 H new ATOM 0 HG SER A 10 -4.941 -7.709 7.110 1.00 0.00 H new ATOM 183 N ARG A 11 -4.351 -10.230 7.723 1.00 0.00 N ATOM 184 CA ARG A 11 -4.556 -11.537 7.110 1.00 0.00 C ATOM 185 C ARG A 11 -4.099 -12.650 8.050 1.00 0.00 C ATOM 186 O ARG A 11 -4.626 -13.758 8.004 1.00 0.00 O ATOM 187 CB ARG A 11 -3.793 -11.573 5.789 1.00 0.00 C ATOM 188 CG ARG A 11 -4.003 -12.895 5.050 1.00 0.00 C ATOM 189 CD ARG A 11 -3.310 -12.835 3.691 1.00 0.00 C ATOM 190 NE ARG A 11 -3.478 -14.093 2.957 1.00 0.00 N ATOM 191 CZ ARG A 11 -4.459 -14.342 2.084 1.00 0.00 C ATOM 192 NH1 ARG A 11 -5.386 -13.430 1.811 1.00 0.00 N ATOM 193 NH2 ARG A 11 -4.515 -15.520 1.475 1.00 0.00 N ATOM 0 H ARG A 11 -3.655 -9.654 7.251 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.617 -11.699 6.918 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.120 -10.747 5.157 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.730 -11.427 5.979 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -3.602 -13.720 5.638 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.068 -13.085 4.919 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.720 -12.012 3.106 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.248 -12.630 3.829 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.796 -14.833 3.125 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -5.357 -12.520 2.271 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.126 -13.640 1.142 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.811 -16.231 1.674 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.262 -15.714 0.808 1.00 0.00 H new ATOM 207 N LEU A 12 -3.114 -12.349 8.903 1.00 0.00 N ATOM 208 CA LEU A 12 -2.597 -13.289 9.886 1.00 0.00 C ATOM 209 C LEU A 12 -3.341 -13.121 11.208 1.00 0.00 C ATOM 210 O LEU A 12 -3.553 -14.089 11.937 1.00 0.00 O ATOM 211 CB LEU A 12 -1.086 -13.033 9.999 1.00 0.00 C ATOM 212 CG LEU A 12 -0.291 -13.900 10.990 1.00 0.00 C ATOM 213 CD1 LEU A 12 -0.441 -13.433 12.442 1.00 0.00 C ATOM 214 CD2 LEU A 12 -0.651 -15.377 10.865 1.00 0.00 C ATOM 0 H LEU A 12 -2.654 -11.439 8.926 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.755 -14.326 9.589 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.648 -13.165 9.010 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.942 -11.988 10.275 1.00 0.00 H new ATOM 0 HG LEU A 12 0.757 -13.777 10.718 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.142 -14.082 13.095 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.081 -12.408 12.534 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.491 -13.476 12.731 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.068 -15.955 11.582 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.713 -15.511 11.069 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.429 -15.721 9.855 1.00 0.00 H new ATOM 226 N GLN A 13 -3.749 -11.886 11.526 1.00 0.00 N ATOM 227 CA GLN A 13 -4.361 -11.579 12.812 1.00 0.00 C ATOM 228 C GLN A 13 -5.805 -12.081 12.908 1.00 0.00 C ATOM 229 O GLN A 13 -6.216 -12.567 13.961 1.00 0.00 O ATOM 230 CB GLN A 13 -4.294 -10.067 13.044 1.00 0.00 C ATOM 231 CG GLN A 13 -4.940 -9.684 14.378 1.00 0.00 C ATOM 232 CD GLN A 13 -4.752 -8.205 14.698 1.00 0.00 C ATOM 233 OE1 GLN A 13 -4.183 -7.449 13.914 1.00 0.00 O ATOM 234 NE2 GLN A 13 -5.231 -7.774 15.861 1.00 0.00 N ATOM 0 H GLN A 13 -3.663 -11.084 10.902 1.00 0.00 H new ATOM 0 HA GLN A 13 -3.804 -12.101 13.590 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.254 -9.740 13.033 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.800 -9.548 12.230 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.005 -9.916 14.345 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.507 -10.286 15.177 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.699 -8.424 16.492 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.131 -6.793 16.122 1.00 0.00 H new ATOM 243 N ASP A 14 -6.577 -11.967 11.824 1.00 0.00 N ATOM 244 CA ASP A 14 -7.963 -12.422 11.811 1.00 0.00 C ATOM 245 C ASP A 14 -8.480 -12.857 10.438 1.00 0.00 C ATOM 246 O ASP A 14 -9.669 -13.123 10.276 1.00 0.00 O ATOM 247 CB ASP A 14 -8.899 -11.415 12.497 1.00 0.00 C ATOM 248 CG ASP A 14 -8.706 -9.969 12.046 1.00 0.00 C ATOM 249 OD1 ASP A 14 -8.128 -9.753 10.960 1.00 0.00 O ATOM 250 OD2 ASP A 14 -9.151 -9.080 12.803 1.00 0.00 O ATOM 0 H ASP A 14 -6.261 -11.562 10.943 1.00 0.00 H new ATOM 0 HA ASP A 14 -7.967 -13.337 12.403 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.931 -11.708 12.306 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.746 -11.471 13.575 1.00 0.00 H new