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= 0 X(o=0,f=-0.016) USER MOD Single : A 1 HIS N :NH3+ 138:sc= 0.0381 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -91:sc= 0.419 (180deg=-3.12!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 91:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.347 -10.758 2.954 1.00 0.00 N ATOM 2 CA HIS A 1 11.304 -9.650 1.964 1.00 0.00 C ATOM 3 C HIS A 1 10.062 -8.787 2.157 1.00 0.00 C ATOM 4 O HIS A 1 9.025 -9.267 2.615 1.00 0.00 O ATOM 5 CB HIS A 1 11.317 -10.252 0.558 1.00 0.00 C ATOM 6 CG HIS A 1 12.694 -10.484 0.019 1.00 0.00 C ATOM 7 ND1 HIS A 1 13.537 -11.461 0.505 1.00 0.00 N ATOM 8 CD2 HIS A 1 13.375 -9.860 -0.971 1.00 0.00 C ATOM 9 CE1 HIS A 1 14.678 -11.427 -0.162 1.00 0.00 C ATOM 10 NE2 HIS A 1 14.604 -10.465 -1.063 1.00 0.00 N ATOM 0 H1 HIS A 1 11.654 -11.633 2.483 1.00 0.00 H new ATOM 0 H2 HIS A 1 12.017 -10.520 3.713 1.00 0.00 H new ATOM 0 H3 HIS A 1 10.400 -10.897 3.360 1.00 0.00 H new ATOM 0 HA HIS A 1 12.174 -9.009 2.106 1.00 0.00 H new ATOM 0 HB2 HIS A 1 10.777 -11.199 0.572 1.00 0.00 H new ATOM 0 HB3 HIS A 1 10.778 -9.588 -0.118 1.00 0.00 H new ATOM 0 HD2 HIS A 1 13.018 -9.039 -1.576 1.00 0.00 H new ATOM 0 HE1 HIS A 1 15.526 -12.076 0.002 1.00 0.00 H new ATOM 0 HE2 HIS A 1 15.341 -10.212 -1.721 1.00 0.00 H new HETATM 21 N AIB A 2 10.174 -7.510 1.802 1.00 0.00 N HETATM 22 CA AIB A 2 9.056 -6.574 1.936 1.00 0.00 C HETATM 23 C AIB A 2 8.638 -6.485 3.406 1.00 0.00 C HETATM 24 O AIB A 2 7.529 -6.874 3.773 1.00 0.00 O HETATM 25 CB1 AIB A 2 7.887 -7.042 1.090 1.00 0.00 C HETATM 26 CB2 AIB A 2 9.469 -5.204 1.433 1.00 0.00 C HETATM 0 H AIB A 2 11.025 -7.098 1.420 1.00 0.00 H new HETATM 0 HB11 AIB A 2 7.059 -6.341 1.194 1.00 0.00 H new HETATM 0 HB12 AIB A 2 8.191 -7.091 0.044 1.00 0.00 H new HETATM 0 HB13 AIB A 2 7.570 -8.030 1.422 1.00 0.00 H new HETATM 0 HB21 AIB A 2 8.633 -4.512 1.535 1.00 0.00 H new HETATM 0 HB22 AIB A 2 10.314 -4.841 2.018 1.00 0.00 H new HETATM 0 HB23 AIB A 2 9.757 -5.273 0.384 1.00 0.00 H new ATOM 34 N GLU A 3 9.537 -5.971 4.240 1.00 0.00 N ATOM 35 CA GLU A 3 9.265 -5.831 5.665 1.00 0.00 C ATOM 36 C GLU A 3 8.238 -4.732 5.921 1.00 0.00 C ATOM 37 O GLU A 3 7.495 -4.779 6.901 1.00 0.00 O ATOM 38 CB GLU A 3 10.557 -5.525 6.424 1.00 0.00 C ATOM 39 CG GLU A 3 11.717 -6.430 6.040 1.00 0.00 C ATOM 40 CD GLU A 3 12.368 -7.088 7.241 1.00 0.00 C ATOM 41 OE1 GLU A 3 12.949 -6.361 8.074 1.00 0.00 O ATOM 42 OE2 GLU A 3 12.296 -8.330 7.349 1.00 0.00 O ATOM 0 H GLU A 3 10.460 -5.645 3.953 1.00 0.00 H new ATOM 0 HA GLU A 3 8.855 -6.775 6.024 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.840 -4.488 6.241 1.00 0.00 H new ATOM 0 HB3 GLU A 3 10.371 -5.620 7.494 1.00 0.00 H new ATOM 0 HG2 GLU A 3 11.360 -7.201 5.357 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.464 -5.847 5.501 1.00 0.00 H new ATOM 49 N GLY A 4 8.201 -3.743 5.032 1.00 0.00 N ATOM 50 CA GLY A 4 7.260 -2.647 5.181 1.00 0.00 C ATOM 51 C GLY A 4 5.821 -3.119 5.252 1.00 0.00 C ATOM 52 O GLY A 4 4.966 -2.437 5.817 1.00 0.00 O ATOM 0 H GLY A 4 8.805 -3.681 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.500 -2.088 6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.372 -1.960 4.342 1.00 0.00 H new ATOM 56 N LYS A 5 5.552 -4.288 4.680 1.00 0.00 N ATOM 57 CA LYS A 5 4.207 -4.851 4.684 1.00 0.00 C ATOM 58 C LYS A 5 3.816 -5.288 6.095 1.00 0.00 C ATOM 59 O LYS A 5 2.866 -4.762 6.680 1.00 0.00 O ATOM 60 CB LYS A 5 4.129 -6.031 3.701 1.00 0.00 C ATOM 61 CG LYS A 5 3.167 -7.142 4.110 1.00 0.00 C ATOM 62 CD LYS A 5 1.788 -6.600 4.457 1.00 0.00 C ATOM 63 CE LYS A 5 1.372 -7.005 5.863 1.00 0.00 C ATOM 64 NZ LYS A 5 0.565 -5.977 6.515 1.00 0.00 N ATOM 0 H LYS A 5 6.248 -4.864 4.207 1.00 0.00 H new ATOM 0 HA LYS A 5 3.501 -4.086 4.361 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.830 -5.652 2.724 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.126 -6.457 3.586 1.00 0.00 H new ATOM 0 HG2 LYS A 5 3.080 -7.864 3.298 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.574 -7.676 4.969 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.791 -5.513 4.375 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.058 -6.971 3.738 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.806 -7.936 5.819 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.262 -7.201 6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.186 -5.331 7.043 1.00 0.00 H new ATOM 76 N PHE A 6 4.558 -6.253 6.635 1.00 0.00 N ATOM 77 CA PHE A 6 4.298 -6.767 7.978 1.00 0.00 C ATOM 78 C PHE A 6 4.026 -5.630 8.957 1.00 0.00 C ATOM 79 O PHE A 6 3.159 -5.735 9.825 1.00 0.00 O ATOM 80 CB PHE A 6 5.489 -7.595 8.464 1.00 0.00 C ATOM 81 CG PHE A 6 5.568 -8.958 7.839 1.00 0.00 C ATOM 82 CD1 PHE A 6 6.210 -9.141 6.625 1.00 0.00 C ATOM 83 CD2 PHE A 6 5.001 -10.056 8.465 1.00 0.00 C ATOM 84 CE1 PHE A 6 6.285 -10.395 6.047 1.00 0.00 C ATOM 85 CE2 PHE A 6 5.072 -11.312 7.892 1.00 0.00 C ATOM 86 CZ PHE A 6 5.715 -11.481 6.681 1.00 0.00 C ATOM 0 H PHE A 6 5.346 -6.695 6.162 1.00 0.00 H new ATOM 0 HA PHE A 6 3.412 -7.400 7.932 1.00 0.00 H new ATOM 0 HB2 PHE A 6 6.410 -7.052 8.250 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.428 -7.704 9.547 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.657 -8.295 6.124 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.497 -9.929 9.412 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.789 -10.525 5.101 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.626 -12.160 8.390 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.772 -12.461 6.231 1.00 0.00 H new ATOM 96 N THR A 7 4.773 -4.543 8.806 1.00 0.00 N ATOM 97 CA THR A 7 4.614 -3.387 9.675 1.00 0.00 C ATOM 98 C THR A 7 3.536 -2.444 9.156 1.00 0.00 C ATOM 99 O THR A 7 2.864 -1.769 9.935 1.00 0.00 O ATOM 100 CB THR A 7 5.937 -2.611 9.830 1.00 0.00 C ATOM 101 OG1 THR A 7 5.783 -1.569 10.801 1.00 0.00 O ATOM 102 CG2 THR A 7 6.378 -2.011 8.502 1.00 0.00 C ATOM 0 H THR A 7 5.493 -4.439 8.091 1.00 0.00 H new ATOM 0 HA THR A 7 4.311 -3.769 10.650 1.00 0.00 H new ATOM 0 HB THR A 7 6.703 -3.311 10.164 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.628 -1.082 10.895 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.314 -1.469 8.640 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.525 -2.808 7.773 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.612 -1.325 8.140 1.00 0.00 H new ATOM 110 N SER A 8 3.370 -2.402 7.838 1.00 0.00 N ATOM 111 CA SER A 8 2.363 -1.540 7.227 1.00 0.00 C ATOM 112 C SER A 8 1.014 -1.734 7.908 1.00 0.00 C ATOM 113 O SER A 8 0.248 -0.785 8.080 1.00 0.00 O ATOM 114 CB SER A 8 2.243 -1.836 5.731 1.00 0.00 C ATOM 115 OG SER A 8 3.107 -1.006 4.975 1.00 0.00 O ATOM 0 H SER A 8 3.916 -2.952 7.175 1.00 0.00 H new ATOM 0 HA SER A 8 2.675 -0.503 7.355 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.484 -2.883 5.544 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.213 -1.683 5.409 1.00 0.00 H new ATOM 0 HG SER A 8 3.971 -1.453 4.859 1.00 0.00 H new ATOM 121 N GLU A 9 0.735 -2.974 8.298 1.00 0.00 N ATOM 122 CA GLU A 9 -0.517 -3.302 8.968 1.00 0.00 C ATOM 123 C GLU A 9 -0.340 -3.311 10.481 1.00 0.00 C ATOM 124 O GLU A 9 -1.162 -2.762 11.215 1.00 0.00 O ATOM 125 CB GLU A 9 -1.035 -4.658 8.491 1.00 0.00 C ATOM 126 CG GLU A 9 -1.407 -4.675 7.019 1.00 0.00 C ATOM 127 CD GLU A 9 -0.722 -5.786 6.252 1.00 0.00 C ATOM 128 OE1 GLU A 9 -1.372 -6.574 5.565 1.00 0.00 O ATOM 0 H GLU A 9 1.360 -3.768 8.161 1.00 0.00 H new ATOM 0 HA GLU A 9 -1.248 -2.534 8.714 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.273 -5.415 8.675 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.908 -4.934 9.082 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.487 -4.787 6.923 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.145 -3.716 6.572 1.00 0.00 H new ATOM 135 N PHE A 10 0.737 -3.935 10.942 1.00 0.00 N ATOM 136 CA PHE A 10 1.022 -4.010 12.371 1.00 0.00 C ATOM 137 C PHE A 10 1.130 -2.612 12.973 1.00 0.00 C ATOM 138 O PHE A 10 0.843 -2.408 14.153 1.00 0.00 O ATOM 139 CB PHE A 10 2.316 -4.787 12.618 1.00 0.00 C ATOM 140 CG PHE A 10 2.102 -6.259 12.826 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.244 -6.971 12.002 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.759 -6.931 13.844 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.045 -8.326 12.191 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.564 -8.286 14.038 1.00 0.00 C ATOM 145 CZ PHE A 10 1.706 -8.984 13.210 1.00 0.00 C ATOM 0 H PHE A 10 1.427 -4.396 10.349 1.00 0.00 H new ATOM 0 HA PHE A 10 0.198 -4.535 12.855 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.985 -4.642 11.770 1.00 0.00 H new ATOM 0 HB3 PHE A 10 2.817 -4.374 13.493 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.725 -6.461 11.203 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.431 -6.390 14.494 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.374 -8.869 11.543 1.00 0.00 H new ATOM 0 HE2 PHE A 10 3.082 -8.798 14.836 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.552 -10.043 13.359 1.00 0.00 H new HETATM 155 C PH8 A 11 1.543 0.691 11.416 1.00 0.00 C HETATM 156 N PH8 A 11 1.541 -1.652 12.151 1.00 0.00 N HETATM 157 O PH8 A 11 2.105 1.786 11.425 1.00 0.00 O HETATM 158 CA PH8 A 11 1.685 -0.271 12.593 1.00 0.00 C HETATM 159 CB PH8 A 11 3.041 -0.070 13.276 1.00 0.00 C HETATM 160 CG PH8 A 11 4.625 1.460 15.993 1.00 0.00 C HETATM 161 CI PH8 A 11 2.956 -0.020 14.793 1.00 0.00 C HETATM 162 CJ PH8 A 11 4.334 0.099 15.427 1.00 0.00 C HETATM 163 CZ PH8 A 11 5.164 3.977 17.041 1.00 0.00 C HETATM 164 CD1 PH8 A 11 4.441 2.598 15.225 1.00 0.00 C HETATM 165 CD2 PH8 A 11 5.082 1.600 17.293 1.00 0.00 C HETATM 166 CE1 PH8 A 11 4.708 3.851 15.743 1.00 0.00 C HETATM 167 CE2 PH8 A 11 5.351 2.850 17.817 1.00 0.00 C HETATM 181 N NH2 A 12 0.792 0.278 10.400 1.00 0.00 N TER 184 NH2 A 12