USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=5 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 HZ2 : 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 HE2:sc= 0.0645 X(o=0.065,f=-0.36) USER MOD Single : A 1 HIS N :NH3+ 168:sc= -0.0268 (180deg=-0.226) USER MOD Single : A 5 LYS NZ :NH3+ -105:sc= 0.351 (180deg=-3.87!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot -34:sc= 0.0211 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.500 -9.714 1.076 1.00 0.00 N ATOM 2 CA HIS A 1 10.131 -10.265 1.245 1.00 0.00 C ATOM 3 C HIS A 1 9.167 -9.200 1.758 1.00 0.00 C ATOM 4 O HIS A 1 8.188 -9.509 2.437 1.00 0.00 O ATOM 5 CB HIS A 1 10.195 -11.435 2.229 1.00 0.00 C ATOM 6 CG HIS A 1 9.255 -12.550 1.893 1.00 0.00 C ATOM 7 ND1 HIS A 1 7.887 -12.451 2.034 1.00 0.00 N ATOM 8 CD2 HIS A 1 9.492 -13.796 1.417 1.00 0.00 C ATOM 9 CE1 HIS A 1 7.324 -13.587 1.662 1.00 0.00 C ATOM 10 NE2 HIS A 1 8.276 -14.419 1.282 1.00 0.00 N ATOM 0 H1 HIS A 1 12.172 -10.493 0.925 1.00 0.00 H new ATOM 0 H2 HIS A 1 11.519 -9.077 0.254 1.00 0.00 H new ATOM 0 H3 HIS A 1 11.769 -9.186 1.930 1.00 0.00 H new ATOM 0 HA HIS A 1 9.761 -10.605 0.278 1.00 0.00 H new ATOM 0 HB2 HIS A 1 11.213 -11.824 2.253 1.00 0.00 H new ATOM 0 HB3 HIS A 1 9.969 -11.070 3.231 1.00 0.00 H new ATOM 0 HD1 HIS A 1 7.387 -11.629 2.373 1.00 0.00 H new ATOM 0 HD2 HIS A 1 10.458 -14.220 1.187 1.00 0.00 H new ATOM 0 HE1 HIS A 1 6.265 -13.799 1.668 1.00 0.00 H new HETATM 21 N AIB A 2 9.450 -7.943 1.427 1.00 0.00 N HETATM 22 CA AIB A 2 8.606 -6.826 1.855 1.00 0.00 C HETATM 23 C AIB A 2 8.587 -6.760 3.384 1.00 0.00 C HETATM 24 O AIB A 2 7.569 -7.040 4.017 1.00 0.00 O HETATM 25 CB1 AIB A 2 7.197 -7.010 1.325 1.00 0.00 C HETATM 26 CB2 AIB A 2 9.146 -5.528 1.289 1.00 0.00 C HETATM 0 H AIB A 2 10.256 -7.670 0.864 1.00 0.00 H new HETATM 0 HB11 AIB A 2 6.575 -6.175 1.648 1.00 0.00 H new HETATM 0 HB12 AIB A 2 7.220 -7.046 0.236 1.00 0.00 H new HETATM 0 HB13 AIB A 2 6.782 -7.941 1.710 1.00 0.00 H new HETATM 0 HB21 AIB A 2 8.514 -4.700 1.611 1.00 0.00 H new HETATM 0 HB22 AIB A 2 10.163 -5.369 1.648 1.00 0.00 H new HETATM 0 HB23 AIB A 2 9.150 -5.580 0.200 1.00 0.00 H new ATOM 34 N GLU A 3 9.721 -6.386 3.968 1.00 0.00 N ATOM 35 CA GLU A 3 9.835 -6.282 5.418 1.00 0.00 C ATOM 36 C GLU A 3 9.000 -5.121 5.948 1.00 0.00 C ATOM 37 O GLU A 3 8.496 -5.167 7.070 1.00 0.00 O ATOM 38 CB GLU A 3 11.299 -6.097 5.824 1.00 0.00 C ATOM 39 CG GLU A 3 11.508 -6.012 7.327 1.00 0.00 C ATOM 40 CD GLU A 3 12.904 -6.428 7.746 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.878 -5.924 7.148 1.00 0.00 O ATOM 42 OE2 GLU A 3 13.024 -7.258 8.672 1.00 0.00 O ATOM 0 H GLU A 3 10.573 -6.150 3.460 1.00 0.00 H new ATOM 0 HA GLU A 3 9.457 -7.207 5.853 1.00 0.00 H new ATOM 0 HB2 GLU A 3 11.884 -6.928 5.431 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.684 -5.189 5.360 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.322 -4.990 7.659 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.778 -6.647 7.828 1.00 0.00 H new ATOM 49 N GLY A 4 8.858 -4.081 5.133 1.00 0.00 N ATOM 50 CA GLY A 4 8.084 -2.922 5.536 1.00 0.00 C ATOM 51 C GLY A 4 6.615 -3.243 5.736 1.00 0.00 C ATOM 52 O GLY A 4 5.927 -2.571 6.504 1.00 0.00 O ATOM 0 H GLY A 4 9.266 -4.020 4.200 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.494 -2.520 6.463 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.182 -2.143 4.780 1.00 0.00 H new ATOM 56 N LYS A 5 6.134 -4.270 5.044 1.00 0.00 N ATOM 57 CA LYS A 5 4.736 -4.674 5.151 1.00 0.00 C ATOM 58 C LYS A 5 4.384 -5.051 6.585 1.00 0.00 C ATOM 59 O LYS A 5 3.341 -4.649 7.102 1.00 0.00 O ATOM 60 CB LYS A 5 4.449 -5.856 4.222 1.00 0.00 C ATOM 61 CG LYS A 5 2.996 -6.308 4.246 1.00 0.00 C ATOM 62 CD LYS A 5 2.843 -7.679 4.891 1.00 0.00 C ATOM 63 CE LYS A 5 2.626 -7.578 6.395 1.00 0.00 C ATOM 64 NZ LYS A 5 1.659 -6.540 6.745 1.00 0.00 N ATOM 0 H LYS A 5 6.690 -4.837 4.404 1.00 0.00 H new ATOM 0 HA LYS A 5 4.120 -3.826 4.853 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.719 -5.580 3.202 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.087 -6.694 4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.397 -5.580 4.793 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.608 -6.339 3.228 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.001 -8.202 4.437 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.733 -8.275 4.692 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.279 -8.539 6.776 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.577 -7.366 6.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.160 -5.715 7.133 1.00 0.00 H new ATOM 76 N PHE A 6 5.258 -5.831 7.219 1.00 0.00 N ATOM 77 CA PHE A 6 5.047 -6.278 8.596 1.00 0.00 C ATOM 78 C PHE A 6 4.474 -5.164 9.466 1.00 0.00 C ATOM 79 O PHE A 6 3.522 -5.377 10.219 1.00 0.00 O ATOM 80 CB PHE A 6 6.360 -6.781 9.197 1.00 0.00 C ATOM 81 CG PHE A 6 6.182 -7.931 10.146 1.00 0.00 C ATOM 82 CD1 PHE A 6 5.857 -7.706 11.474 1.00 0.00 C ATOM 83 CD2 PHE A 6 6.339 -9.237 9.711 1.00 0.00 C ATOM 84 CE1 PHE A 6 5.691 -8.763 12.350 1.00 0.00 C ATOM 85 CE2 PHE A 6 6.175 -10.298 10.582 1.00 0.00 C ATOM 86 CZ PHE A 6 5.851 -10.060 11.903 1.00 0.00 C ATOM 0 H PHE A 6 6.124 -6.168 6.799 1.00 0.00 H new ATOM 0 HA PHE A 6 4.324 -7.093 8.570 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.027 -7.086 8.390 1.00 0.00 H new ATOM 0 HB3 PHE A 6 6.849 -5.960 9.721 1.00 0.00 H new ATOM 0 HD1 PHE A 6 5.732 -6.694 11.829 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.593 -9.429 8.679 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.437 -8.575 13.383 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.300 -11.311 10.230 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.723 -10.887 12.586 1.00 0.00 H new ATOM 96 N THR A 7 5.056 -3.977 9.359 1.00 0.00 N ATOM 97 CA THR A 7 4.596 -2.841 10.142 1.00 0.00 C ATOM 98 C THR A 7 3.467 -2.102 9.436 1.00 0.00 C ATOM 99 O THR A 7 2.598 -1.517 10.083 1.00 0.00 O ATOM 100 CB THR A 7 5.740 -1.854 10.437 1.00 0.00 C ATOM 101 OG1 THR A 7 6.911 -2.570 10.847 1.00 0.00 O ATOM 102 CG2 THR A 7 5.337 -0.868 11.522 1.00 0.00 C ATOM 0 H THR A 7 5.843 -3.777 8.741 1.00 0.00 H new ATOM 0 HA THR A 7 4.226 -3.243 11.085 1.00 0.00 H new ATOM 0 HB THR A 7 5.955 -1.298 9.525 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.635 -1.935 11.031 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.161 -0.181 11.713 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.463 -0.305 11.195 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.098 -1.411 12.436 1.00 0.00 H new ATOM 110 N SER A 8 3.476 -2.136 8.108 1.00 0.00 N ATOM 111 CA SER A 8 2.441 -1.472 7.325 1.00 0.00 C ATOM 112 C SER A 8 1.057 -1.916 7.786 1.00 0.00 C ATOM 113 O SER A 8 0.103 -1.137 7.768 1.00 0.00 O ATOM 114 CB SER A 8 2.620 -1.781 5.838 1.00 0.00 C ATOM 115 OG SER A 8 2.133 -3.074 5.523 1.00 0.00 O ATOM 0 H SER A 8 4.186 -2.614 7.553 1.00 0.00 H new ATOM 0 HA SER A 8 2.532 -0.396 7.476 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.093 -1.036 5.243 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.675 -1.712 5.574 1.00 0.00 H new ATOM 0 HG SER A 8 2.287 -3.675 6.282 1.00 0.00 H new ATOM 121 N GLU A 9 0.962 -3.174 8.204 1.00 0.00 N ATOM 122 CA GLU A 9 -0.297 -3.734 8.676 1.00 0.00 C ATOM 123 C GLU A 9 -0.388 -3.663 10.195 1.00 0.00 C ATOM 124 O GLU A 9 -1.444 -3.359 10.750 1.00 0.00 O ATOM 125 CB GLU A 9 -0.441 -5.181 8.207 1.00 0.00 C ATOM 126 CG GLU A 9 -0.428 -5.327 6.696 1.00 0.00 C ATOM 127 CD GLU A 9 0.442 -6.471 6.221 1.00 0.00 C ATOM 128 OE1 GLU A 9 -0.004 -7.333 5.464 1.00 0.00 O ATOM 0 H GLU A 9 1.746 -3.826 8.225 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.111 -3.143 8.256 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.370 -5.775 8.629 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.373 -5.591 8.597 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.447 -5.482 6.342 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.073 -4.398 6.250 1.00 0.00 H new ATOM 135 N PHE A 10 0.726 -3.940 10.865 1.00 0.00 N ATOM 136 CA PHE A 10 0.767 -3.899 12.323 1.00 0.00 C ATOM 137 C PHE A 10 0.310 -2.535 12.833 1.00 0.00 C ATOM 138 O PHE A 10 -0.244 -2.421 13.926 1.00 0.00 O ATOM 139 CB PHE A 10 2.180 -4.198 12.827 1.00 0.00 C ATOM 140 CG PHE A 10 2.289 -4.228 14.325 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.595 -5.171 15.065 1.00 0.00 C ATOM 142 CD2 PHE A 10 3.086 -3.311 14.993 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.693 -5.200 16.444 1.00 0.00 C ATOM 144 CE2 PHE A 10 3.188 -3.336 16.371 1.00 0.00 C ATOM 145 CZ PHE A 10 2.491 -4.281 17.097 1.00 0.00 C ATOM 0 H PHE A 10 1.610 -4.194 10.424 1.00 0.00 H new ATOM 0 HA PHE A 10 0.088 -4.662 12.705 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.503 -5.159 12.428 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.864 -3.444 12.436 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.970 -5.892 14.559 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.633 -2.569 14.430 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.146 -5.940 17.010 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.813 -2.617 16.880 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.570 -4.302 18.174 1.00 0.00 H new HETATM 155 C PH8 A 11 0.106 0.738 11.138 1.00 0.00 C HETATM 156 N PH8 A 11 0.544 -1.506 12.026 1.00 0.00 N HETATM 157 O PH8 A 11 0.353 1.942 11.209 1.00 0.00 O HETATM 158 CA PH8 A 11 0.156 -0.146 12.380 1.00 0.00 C HETATM 159 CB PH8 A 11 1.133 0.439 13.401 1.00 0.00 C HETATM 160 CG PH8 A 11 3.939 2.661 12.797 1.00 0.00 C HETATM 161 CI PH8 A 11 2.561 0.540 12.890 1.00 0.00 C HETATM 162 CJ PH8 A 11 3.360 1.579 13.662 1.00 0.00 C HETATM 163 CZ PH8 A 11 5.012 4.665 11.197 1.00 0.00 C HETATM 164 CD1 PH8 A 11 3.232 3.829 12.559 1.00 0.00 C HETATM 165 CD2 PH8 A 11 5.191 2.511 12.223 1.00 0.00 C HETATM 166 CE1 PH8 A 11 3.763 4.826 11.763 1.00 0.00 C HETATM 167 CE2 PH8 A 11 5.727 3.505 11.427 1.00 0.00 C HETATM 181 N NH2 A 12 -0.209 0.135 9.995 1.00 0.00 N TER 184 NH2 A 12