USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 80 hydrogens (27 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 HCS H2 : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 HCS H : A 5 HCS N : A 4 GLY C :(H bumps) USER MOD Single : A 1 HIS : no HD1:sc= -0.367 X(o=-0.37,f=0.0099) USER MOD Single : A 1 HIS N :NH3+ -150:sc=-0.00769 (180deg=-0.383) USER MOD Single : A 7 THR OG1 : rot 8:sc= 0.743 USER MOD Single : A 8 SER OG : rot -167:sc= 0.0134 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 5.890 19.353 5.942 1.00 0.00 N ATOM 2 CA HIS A 1 4.678 18.876 6.664 1.00 0.00 C ATOM 3 C HIS A 1 3.693 18.201 5.711 1.00 0.00 C ATOM 4 O HIS A 1 3.453 18.690 4.603 1.00 0.00 O ATOM 5 CB HIS A 1 4.006 20.068 7.358 1.00 0.00 C ATOM 6 CG HIS A 1 4.810 20.667 8.475 1.00 0.00 C ATOM 7 ND1 HIS A 1 4.390 21.766 9.196 1.00 0.00 N ATOM 8 CD2 HIS A 1 6.011 20.316 9.000 1.00 0.00 C ATOM 9 CE1 HIS A 1 5.295 22.065 10.110 1.00 0.00 C ATOM 10 NE2 HIS A 1 6.287 21.200 10.013 1.00 0.00 N ATOM 0 H1 HIS A 1 6.708 19.329 6.584 1.00 0.00 H new ATOM 0 H2 HIS A 1 6.073 18.736 5.125 1.00 0.00 H new ATOM 0 H3 HIS A 1 5.737 20.328 5.613 1.00 0.00 H new ATOM 0 HA HIS A 1 4.981 18.136 7.405 1.00 0.00 H new ATOM 0 HB2 HIS A 1 3.806 20.840 6.615 1.00 0.00 H new ATOM 0 HB3 HIS A 1 3.041 19.747 7.752 1.00 0.00 H new ATOM 0 HD2 HIS A 1 6.634 19.494 8.680 1.00 0.00 H new ATOM 0 HE1 HIS A 1 5.234 22.879 10.817 1.00 0.00 H new ATOM 0 HE2 HIS A 1 7.124 21.190 10.597 1.00 0.00 H new HETATM 21 C KCY A 2 0.938 17.179 5.004 1.00 0.00 C HETATM 22 N KCY A 2 3.125 17.075 6.153 1.00 0.00 N HETATM 23 O KCY A 2 0.305 16.982 3.963 1.00 0.00 O HETATM 24 CA KCY A 2 2.160 16.318 5.352 1.00 0.00 C HETATM 25 CB KCY A 2 2.834 15.800 4.073 1.00 0.00 C HETATM 26 SD KCY A 2 2.693 14.354 1.692 1.00 0.00 S HETATM 27 CG KCY A 2 2.073 14.684 3.376 1.00 0.00 C ATOM 34 N GLU A 3 0.608 18.126 5.895 1.00 0.00 N ATOM 35 CA GLU A 3 -0.541 19.016 5.701 1.00 0.00 C ATOM 36 C GLU A 3 -0.576 19.583 4.280 1.00 0.00 C ATOM 37 O GLU A 3 0.166 20.508 3.941 1.00 0.00 O ATOM 38 CB GLU A 3 -0.512 20.153 6.732 1.00 0.00 C ATOM 39 CG GLU A 3 0.771 20.973 6.712 1.00 0.00 C ATOM 40 CD GLU A 3 0.859 21.957 7.865 1.00 0.00 C ATOM 41 OE1 GLU A 3 0.852 21.509 9.032 1.00 0.00 O ATOM 42 OE2 GLU A 3 0.939 23.175 7.601 1.00 0.00 O ATOM 0 H GLU A 3 1.124 18.294 6.759 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.448 18.429 5.846 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.358 20.816 6.551 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -0.646 19.731 7.728 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.628 20.300 6.749 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.834 21.518 5.770 1.00 0.00 H new ATOM 49 N GLY A 4 -1.438 18.998 3.452 1.00 0.00 N ATOM 50 CA GLY A 4 -1.568 19.424 2.066 1.00 0.00 C ATOM 51 C GLY A 4 -2.167 18.344 1.176 1.00 0.00 C ATOM 52 O GLY A 4 -2.834 18.648 0.185 1.00 0.00 O ATOM 0 H GLY A 4 -2.054 18.230 3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.194 20.315 2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.587 19.703 1.682 1.00 0.00 H new HETATM 56 N HCS A 5 -1.926 17.082 1.537 1.00 0.00 N HETATM 57 CA HCS A 5 -2.433 15.937 0.788 1.00 0.00 C HETATM 58 CB HCS A 5 -1.266 15.094 0.255 1.00 0.00 C HETATM 59 CG HCS A 5 -0.295 14.656 1.340 1.00 0.00 C HETATM 60 SD HCS A 5 1.069 13.621 0.720 1.00 0.00 S HETATM 61 C HCS A 5 -3.338 15.096 1.684 1.00 0.00 C HETATM 62 O HCS A 5 -3.058 13.927 1.955 1.00 0.00 O HETATM 0 HG3 HCS A 5 0.121 15.540 1.823 1.00 0.00 H new HETATM 0 HG2 HCS A 5 -0.842 14.103 2.104 1.00 0.00 H new HETATM 0 HCA HCS A 5 -3.014 16.293 -0.063 1.00 0.00 H new HETATM 0 HB3 HCS A 5 -1.664 14.211 -0.245 1.00 0.00 H new HETATM 0 HB2 HCS A 5 -0.725 15.669 -0.496 1.00 0.00 H new ATOM 69 N PHE A 6 -4.416 15.717 2.160 1.00 0.00 N ATOM 70 CA PHE A 6 -5.366 15.052 3.049 1.00 0.00 C ATOM 71 C PHE A 6 -5.771 13.667 2.527 1.00 0.00 C ATOM 72 O PHE A 6 -6.003 12.752 3.318 1.00 0.00 O ATOM 73 CB PHE A 6 -6.593 15.943 3.277 1.00 0.00 C ATOM 74 CG PHE A 6 -7.375 16.274 2.032 1.00 0.00 C ATOM 75 CD1 PHE A 6 -8.094 15.296 1.359 1.00 0.00 C ATOM 76 CD2 PHE A 6 -7.399 17.571 1.542 1.00 0.00 C ATOM 77 CE1 PHE A 6 -8.816 15.604 0.223 1.00 0.00 C ATOM 78 CE2 PHE A 6 -8.121 17.885 0.406 1.00 0.00 C ATOM 79 CZ PHE A 6 -8.829 16.900 -0.255 1.00 0.00 C ATOM 0 H PHE A 6 -4.654 16.685 1.943 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.870 14.892 4.007 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.257 15.448 3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.267 16.873 3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.089 14.281 1.729 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.847 18.345 2.054 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.370 14.833 -0.291 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.132 18.899 0.035 1.00 0.00 H new ATOM 0 HZ PHE A 6 -9.392 17.143 -1.144 1.00 0.00 H new ATOM 89 N THR A 7 -5.836 13.508 1.199 1.00 0.00 N ATOM 90 CA THR A 7 -6.188 12.221 0.599 1.00 0.00 C ATOM 91 C THR A 7 -5.150 11.160 0.971 1.00 0.00 C ATOM 92 O THR A 7 -5.497 10.054 1.390 1.00 0.00 O ATOM 93 CB THR A 7 -6.286 12.318 -0.941 1.00 0.00 C ATOM 94 OG1 THR A 7 -7.257 13.306 -1.309 1.00 0.00 O ATOM 95 CG2 THR A 7 -6.669 10.975 -1.552 1.00 0.00 C ATOM 0 H THR A 7 -5.650 14.251 0.526 1.00 0.00 H new ATOM 0 HA THR A 7 -7.165 11.937 0.990 1.00 0.00 H new ATOM 0 HB THR A 7 -5.307 12.606 -1.324 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.547 13.793 -0.510 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.731 11.073 -2.636 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.914 10.231 -1.297 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.636 10.660 -1.161 1.00 0.00 H new ATOM 103 N SER A 8 -3.875 11.522 0.828 1.00 0.00 N ATOM 104 CA SER A 8 -2.764 10.629 1.156 1.00 0.00 C ATOM 105 C SER A 8 -2.797 10.207 2.630 1.00 0.00 C ATOM 106 O SER A 8 -2.296 9.137 2.981 1.00 0.00 O ATOM 107 CB SER A 8 -1.429 11.308 0.836 1.00 0.00 C ATOM 108 OG SER A 8 -0.336 10.451 1.122 1.00 0.00 O ATOM 0 H SER A 8 -3.584 12.437 0.484 1.00 0.00 H new ATOM 0 HA SER A 8 -2.868 9.731 0.547 1.00 0.00 H new ATOM 0 HB2 SER A 8 -1.406 11.593 -0.216 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.336 12.226 1.417 1.00 0.00 H new ATOM 0 HG SER A 8 0.497 10.968 1.111 1.00 0.00 H new ATOM 114 N ASP A 9 -3.384 11.058 3.486 1.00 0.00 N ATOM 115 CA ASP A 9 -3.485 10.783 4.924 1.00 0.00 C ATOM 116 C ASP A 9 -3.900 9.333 5.185 1.00 0.00 C ATOM 117 O ASP A 9 -3.381 8.691 6.100 1.00 0.00 O ATOM 118 CB ASP A 9 -4.490 11.743 5.578 1.00 0.00 C ATOM 119 CG ASP A 9 -4.456 11.725 7.102 1.00 0.00 C ATOM 120 OD1 ASP A 9 -3.585 11.042 7.685 1.00 0.00 O ATOM 121 OD2 ASP A 9 -5.301 12.411 7.715 1.00 0.00 O ATOM 0 H ASP A 9 -3.797 11.946 3.203 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.500 10.938 5.365 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.288 12.757 5.231 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -5.495 11.486 5.243 1.00 0.00 H new ATOM 126 N PHE A 10 -4.824 8.816 4.367 1.00 0.00 N ATOM 127 CA PHE A 10 -5.286 7.435 4.510 1.00 0.00 C ATOM 128 C PHE A 10 -4.087 6.477 4.482 1.00 0.00 C ATOM 129 O PHE A 10 -4.073 5.485 3.749 1.00 0.00 O ATOM 130 CB PHE A 10 -6.291 7.093 3.399 1.00 0.00 C ATOM 131 CG PHE A 10 -6.885 5.712 3.501 1.00 0.00 C ATOM 132 CD1 PHE A 10 -7.280 5.193 4.726 1.00 0.00 C ATOM 133 CD2 PHE A 10 -7.051 4.935 2.365 1.00 0.00 C ATOM 134 CE1 PHE A 10 -7.827 3.927 4.814 1.00 0.00 C ATOM 135 CE2 PHE A 10 -7.597 3.668 2.448 1.00 0.00 C ATOM 136 CZ PHE A 10 -7.986 3.164 3.673 1.00 0.00 C ATOM 0 H PHE A 10 -5.263 9.331 3.604 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.792 7.324 5.469 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.098 7.825 3.418 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.794 7.191 2.434 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -7.158 5.785 5.621 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.750 5.324 1.404 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -8.130 3.534 5.773 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.719 3.073 1.555 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.414 2.175 3.739 1.00 0.00 H new HETATM 146 C PH8 A 11 -1.255 6.098 6.796 1.00 0.00 C HETATM 147 N PH8 A 11 -3.080 6.802 5.296 1.00 0.00 N HETATM 148 O PH8 A 11 -1.025 5.081 7.451 1.00 0.00 O HETATM 149 CA PH8 A 11 -1.858 6.005 5.394 1.00 0.00 C HETATM 150 CB PH8 A 11 -0.824 6.469 4.360 1.00 0.00 C HETATM 151 CG PH8 A 11 0.344 4.031 2.182 1.00 0.00 C HETATM 152 CI PH8 A 11 -1.095 5.977 2.947 1.00 0.00 C HETATM 153 CJ PH8 A 11 -0.936 4.466 2.843 1.00 0.00 C HETATM 154 CZ PH8 A 11 2.707 3.223 0.955 1.00 0.00 C HETATM 155 CD1 PH8 A 11 1.570 4.247 2.796 1.00 0.00 C HETATM 156 CD2 PH8 A 11 0.320 3.405 0.944 1.00 0.00 C HETATM 157 CE1 PH8 A 11 2.746 3.846 2.189 1.00 0.00 C HETATM 158 CE2 PH8 A 11 1.493 3.003 0.332 1.00 0.00 C HETATM 172 N NH2 A 12 -0.994 7.321 7.257 1.00 0.00 N TER 175 NH2 A 12