USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 88 hydrogens (22 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 NoAdj-H: A 5 LYS HZ1 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD NoAdj-H: A 5 LYS HZ3 : A 5 LYS NZ : A 9 GLU CD :(NH2R) USER MOD Single : A 1 HIS : no HD1:sc= -1.47 K(o=-1.5,f=0.2) USER MOD Single : A 1 HIS N :NH3+ 137:sc= -0.245 (180deg=-1.56) USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= -2.39 (180deg=-2.41) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0323 USER MOD Single : A 8 SER OG : rot -49:sc= 0.788 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.900 -5.753 0.889 1.00 0.00 N ATOM 2 CA HIS A 1 10.419 -5.868 0.917 1.00 0.00 C ATOM 3 C HIS A 1 9.976 -7.063 1.758 1.00 0.00 C ATOM 4 O HIS A 1 10.778 -7.660 2.475 1.00 0.00 O ATOM 5 CB HIS A 1 9.914 -6.013 -0.521 1.00 0.00 C ATOM 6 CG HIS A 1 10.363 -7.274 -1.192 1.00 0.00 C ATOM 7 ND1 HIS A 1 9.490 -8.171 -1.772 1.00 0.00 N ATOM 8 CD2 HIS A 1 11.603 -7.787 -1.377 1.00 0.00 C ATOM 9 CE1 HIS A 1 10.173 -9.180 -2.282 1.00 0.00 C ATOM 10 NE2 HIS A 1 11.456 -8.971 -2.057 1.00 0.00 N ATOM 0 H1 HIS A 1 12.213 -5.536 -0.079 1.00 0.00 H new ATOM 0 H2 HIS A 1 12.201 -4.991 1.530 1.00 0.00 H new ATOM 0 H3 HIS A 1 12.324 -6.652 1.196 1.00 0.00 H new ATOM 0 HA HIS A 1 9.997 -4.972 1.373 1.00 0.00 H new ATOM 0 HB2 HIS A 1 8.824 -5.981 -0.519 1.00 0.00 H new ATOM 0 HB3 HIS A 1 10.257 -5.159 -1.105 1.00 0.00 H new ATOM 0 HD2 HIS A 1 12.534 -7.347 -1.051 1.00 0.00 H new ATOM 0 HE1 HIS A 1 9.752 -10.032 -2.796 1.00 0.00 H new ATOM 0 HE2 HIS A 1 12.216 -9.589 -2.342 1.00 0.00 H new HETATM 21 N AIB A 2 8.693 -7.406 1.662 1.00 0.00 N HETATM 22 CA AIB A 2 8.133 -8.533 2.414 1.00 0.00 C HETATM 23 C AIB A 2 8.091 -8.185 3.905 1.00 0.00 C HETATM 24 O AIB A 2 7.016 -8.040 4.489 1.00 0.00 O HETATM 25 CB1 AIB A 2 8.976 -9.777 2.197 1.00 0.00 C HETATM 26 CB2 AIB A 2 6.733 -8.835 1.915 1.00 0.00 C HETATM 0 H AIB A 2 8.019 -6.920 1.071 1.00 0.00 H new HETATM 0 HB11 AIB A 2 8.551 -10.608 2.760 1.00 0.00 H new HETATM 0 HB12 AIB A 2 8.989 -10.027 1.136 1.00 0.00 H new HETATM 0 HB13 AIB A 2 9.994 -9.591 2.539 1.00 0.00 H new HETATM 0 HB21 AIB A 2 6.320 -9.673 2.476 1.00 0.00 H new HETATM 0 HB22 AIB A 2 6.100 -7.958 2.054 1.00 0.00 H new HETATM 0 HB23 AIB A 2 6.771 -9.091 0.856 1.00 0.00 H new ATOM 34 N GLU A 3 9.265 -8.052 4.513 1.00 0.00 N ATOM 35 CA GLU A 3 9.357 -7.724 5.931 1.00 0.00 C ATOM 36 C GLU A 3 8.695 -6.381 6.225 1.00 0.00 C ATOM 37 O GLU A 3 8.180 -6.159 7.320 1.00 0.00 O ATOM 38 CB GLU A 3 10.821 -7.692 6.375 1.00 0.00 C ATOM 39 CG GLU A 3 11.591 -8.954 6.021 1.00 0.00 C ATOM 40 CD GLU A 3 13.055 -8.683 5.735 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.383 -7.540 5.350 1.00 0.00 O ATOM 42 OE2 GLU A 3 13.873 -9.612 5.896 1.00 0.00 O ATOM 0 H GLU A 3 10.165 -8.166 4.047 1.00 0.00 H new ATOM 0 HA GLU A 3 8.831 -8.497 6.491 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.313 -6.835 5.915 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.862 -7.542 7.454 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.511 -9.666 6.842 1.00 0.00 H new ATOM 0 HG3 GLU A 3 11.135 -9.421 5.148 1.00 0.00 H new ATOM 49 N GLY A 4 8.713 -5.489 5.240 1.00 0.00 N ATOM 50 CA GLY A 4 8.112 -4.180 5.414 1.00 0.00 C ATOM 51 C GLY A 4 6.616 -4.254 5.653 1.00 0.00 C ATOM 52 O GLY A 4 6.048 -3.408 6.345 1.00 0.00 O ATOM 0 H GLY A 4 9.133 -5.649 4.324 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.586 -3.675 6.255 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.306 -3.574 4.529 1.00 0.00 H new ATOM 56 N LYS A 5 5.976 -5.267 5.078 1.00 0.00 N ATOM 57 CA LYS A 5 4.537 -5.444 5.234 1.00 0.00 C ATOM 58 C LYS A 5 4.166 -5.603 6.707 1.00 0.00 C ATOM 59 O LYS A 5 3.072 -5.227 7.125 1.00 0.00 O ATOM 60 CB LYS A 5 4.057 -6.653 4.415 1.00 0.00 C ATOM 61 CG LYS A 5 3.911 -7.942 5.215 1.00 0.00 C ATOM 62 CD LYS A 5 2.501 -8.098 5.768 1.00 0.00 C ATOM 63 CE LYS A 5 2.509 -8.414 7.257 1.00 0.00 C ATOM 64 NZ LYS A 5 1.916 -7.339 8.049 1.00 0.00 N ATOM 0 H LYS A 5 6.430 -5.976 4.502 1.00 0.00 H new ATOM 0 HA LYS A 5 4.036 -4.552 4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.095 -6.410 3.963 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.759 -6.825 3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.150 -8.795 4.580 1.00 0.00 H new ATOM 0 HG3 LYS A 5 4.628 -7.945 6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.939 -7.180 5.594 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.986 -8.894 5.230 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.961 -9.339 7.434 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.534 -8.583 7.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 2.077 -7.523 9.060 1.00 0.00 H new ATOM 76 N PHE A 6 5.087 -6.163 7.488 1.00 0.00 N ATOM 77 CA PHE A 6 4.860 -6.374 8.915 1.00 0.00 C ATOM 78 C PHE A 6 4.385 -5.091 9.589 1.00 0.00 C ATOM 79 O PHE A 6 3.394 -5.091 10.320 1.00 0.00 O ATOM 80 CB PHE A 6 6.141 -6.871 9.587 1.00 0.00 C ATOM 81 CG PHE A 6 5.891 -7.761 10.771 1.00 0.00 C ATOM 82 CD1 PHE A 6 5.561 -9.095 10.594 1.00 0.00 C ATOM 83 CD2 PHE A 6 5.985 -7.263 12.061 1.00 0.00 C ATOM 84 CE1 PHE A 6 5.329 -9.916 11.680 1.00 0.00 C ATOM 85 CE2 PHE A 6 5.755 -8.080 13.152 1.00 0.00 C ATOM 86 CZ PHE A 6 5.427 -9.408 12.961 1.00 0.00 C ATOM 0 H PHE A 6 5.998 -6.479 7.156 1.00 0.00 H new ATOM 0 HA PHE A 6 4.081 -7.129 9.025 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.739 -7.414 8.855 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.731 -6.012 9.907 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.484 -9.498 9.595 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.241 -6.225 12.215 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.071 -10.954 11.528 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.832 -7.680 14.152 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.247 -10.048 13.812 1.00 0.00 H new ATOM 96 N THR A 7 5.096 -3.998 9.335 1.00 0.00 N ATOM 97 CA THR A 7 4.746 -2.708 9.915 1.00 0.00 C ATOM 98 C THR A 7 3.580 -2.069 9.167 1.00 0.00 C ATOM 99 O THR A 7 2.826 -1.278 9.734 1.00 0.00 O ATOM 100 CB THR A 7 5.944 -1.741 9.901 1.00 0.00 C ATOM 101 OG1 THR A 7 7.170 -2.478 9.830 1.00 0.00 O ATOM 102 CG2 THR A 7 5.946 -0.867 11.147 1.00 0.00 C ATOM 0 H THR A 7 5.918 -3.980 8.731 1.00 0.00 H new ATOM 0 HA THR A 7 4.454 -2.894 10.948 1.00 0.00 H new ATOM 0 HB THR A 7 5.855 -1.100 9.024 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.926 -1.855 9.820 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.801 -0.192 11.116 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.025 -0.285 11.185 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.014 -1.497 12.034 1.00 0.00 H new ATOM 110 N SER A 8 3.439 -2.415 7.891 1.00 0.00 N ATOM 111 CA SER A 8 2.364 -1.874 7.066 1.00 0.00 C ATOM 112 C SER A 8 0.998 -2.169 7.680 1.00 0.00 C ATOM 113 O SER A 8 0.111 -1.314 7.679 1.00 0.00 O ATOM 114 CB SER A 8 2.438 -2.452 5.651 1.00 0.00 C ATOM 115 OG SER A 8 1.819 -3.725 5.586 1.00 0.00 O ATOM 0 H SER A 8 4.055 -3.067 7.406 1.00 0.00 H new ATOM 0 HA SER A 8 2.490 -0.792 7.017 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.952 -1.772 4.951 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.480 -2.535 5.343 1.00 0.00 H new ATOM 0 HG SER A 8 2.157 -4.290 6.312 1.00 0.00 H new ATOM 121 N GLU A 9 0.836 -3.384 8.201 1.00 0.00 N ATOM 122 CA GLU A 9 -0.424 -3.792 8.818 1.00 0.00 C ATOM 123 C GLU A 9 -0.429 -3.477 10.312 1.00 0.00 C ATOM 124 O GLU A 9 -1.481 -3.218 10.897 1.00 0.00 O ATOM 125 CB GLU A 9 -0.669 -5.288 8.593 1.00 0.00 C ATOM 126 CG GLU A 9 0.264 -6.190 9.385 1.00 0.00 C ATOM 127 CD GLU A 9 0.708 -7.407 8.597 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.016 -8.425 8.563 1.00 0.00 O ATOM 0 H GLU A 9 1.561 -4.102 8.208 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.229 -3.227 8.347 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.699 -5.522 8.861 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.558 -5.509 7.531 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.141 -5.620 9.691 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.238 -6.515 10.296 1.00 0.00 H new ATOM 135 N PHE A 10 0.752 -3.497 10.923 1.00 0.00 N ATOM 136 CA PHE A 10 0.882 -3.207 12.349 1.00 0.00 C ATOM 137 C PHE A 10 1.160 -1.722 12.581 1.00 0.00 C ATOM 138 O PHE A 10 1.655 -1.330 13.638 1.00 0.00 O ATOM 139 CB PHE A 10 2.002 -4.050 12.961 1.00 0.00 C ATOM 140 CG PHE A 10 1.617 -4.712 14.254 1.00 0.00 C ATOM 141 CD1 PHE A 10 0.423 -5.407 14.363 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.449 -4.639 15.359 1.00 0.00 C ATOM 143 CE1 PHE A 10 0.067 -6.017 15.550 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.098 -5.247 16.550 1.00 0.00 C ATOM 145 CZ PHE A 10 0.905 -5.937 16.645 1.00 0.00 C ATOM 0 H PHE A 10 1.632 -3.711 10.454 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.061 -3.461 12.834 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.302 -4.816 12.245 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.872 -3.415 13.132 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -0.237 -5.472 13.510 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.383 -4.101 15.289 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.866 -6.556 15.622 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.755 -5.183 17.405 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.628 -6.413 17.574 1.00 0.00 H new HETATM 155 C PH8 A 11 0.696 1.190 10.330 1.00 0.00 C HETATM 156 N PH8 A 11 0.838 -0.902 11.583 1.00 0.00 N HETATM 157 O PH8 A 11 0.139 2.287 10.288 1.00 0.00 O HETATM 158 CA PH8 A 11 1.048 0.539 11.662 1.00 0.00 C HETATM 159 CB PH8 A 11 2.500 0.855 12.034 1.00 0.00 C HETATM 160 CG PH8 A 11 3.336 4.281 13.495 1.00 0.00 C HETATM 161 CI PH8 A 11 2.632 1.874 13.156 1.00 0.00 C HETATM 162 CJ PH8 A 11 3.613 2.979 12.800 1.00 0.00 C HETATM 163 CZ PH8 A 11 2.823 6.690 14.783 1.00 0.00 C HETATM 164 CD1 PH8 A 11 3.048 4.310 14.850 1.00 0.00 C HETATM 165 CD2 PH8 A 11 3.364 5.476 12.794 1.00 0.00 C HETATM 166 CE1 PH8 A 11 2.792 5.506 15.493 1.00 0.00 C HETATM 167 CE2 PH8 A 11 3.109 6.675 13.432 1.00 0.00 C HETATM 181 N NH2 A 12 0.998 0.492 9.241 1.00 0.00 N TER 184 NH2 A 12