USER MOD reduce.3.24.130724 H: found=0, std=0, add=73, rem=0, adj=3 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 HD1:sc= -0.313 X(o=-0.31,f=-0.77) USER MOD Single : A 1 HIS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 154:sc= -2.63 (180deg=-3.42) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 8.581 -6.268 -0.684 1.00 0.00 N ATOM 2 CA HIS A 1 7.609 -6.373 0.435 1.00 0.00 C ATOM 3 C HIS A 1 7.887 -7.604 1.292 1.00 0.00 C ATOM 4 O HIS A 1 7.785 -8.736 0.820 1.00 0.00 O ATOM 5 CB HIS A 1 6.197 -6.443 -0.149 1.00 0.00 C ATOM 6 CG HIS A 1 5.136 -5.964 0.792 1.00 0.00 C ATOM 7 ND1 HIS A 1 5.333 -4.933 1.686 1.00 0.00 N ATOM 8 CD2 HIS A 1 3.860 -6.379 0.976 1.00 0.00 C ATOM 9 CE1 HIS A 1 4.225 -4.734 2.378 1.00 0.00 C ATOM 10 NE2 HIS A 1 3.317 -5.599 1.966 1.00 0.00 N ATOM 0 H1 HIS A 1 8.368 -5.422 -1.250 1.00 0.00 H new ATOM 0 H2 HIS A 1 9.545 -6.195 -0.301 1.00 0.00 H new ATOM 0 H3 HIS A 1 8.511 -7.114 -1.285 1.00 0.00 H new ATOM 0 HA HIS A 1 7.706 -5.497 1.077 1.00 0.00 H new ATOM 0 HB2 HIS A 1 6.159 -5.846 -1.060 1.00 0.00 H new ATOM 0 HB3 HIS A 1 5.981 -7.473 -0.433 1.00 0.00 H new ATOM 0 HD2 HIS A 1 3.362 -7.176 0.443 1.00 0.00 H new ATOM 0 HE1 HIS A 1 4.086 -3.991 3.149 1.00 0.00 H new ATOM 0 HE2 HIS A 1 2.365 -5.675 2.325 1.00 0.00 H new HETATM 21 N AIB A 2 8.237 -7.375 2.554 1.00 0.00 N HETATM 22 CA AIB A 2 8.530 -8.471 3.481 1.00 0.00 C HETATM 23 C AIB A 2 8.890 -7.894 4.852 1.00 0.00 C HETATM 24 O AIB A 2 8.080 -7.920 5.780 1.00 0.00 O HETATM 25 CB1 AIB A 2 9.683 -9.303 2.951 1.00 0.00 C HETATM 26 CB2 AIB A 2 7.323 -9.381 3.603 1.00 0.00 C HETATM 0 H AIB A 2 8.325 -6.444 2.961 1.00 0.00 H new HETATM 0 HB11 AIB A 2 9.895 -10.116 3.646 1.00 0.00 H new HETATM 0 HB12 AIB A 2 9.416 -9.717 1.979 1.00 0.00 H new HETATM 0 HB13 AIB A 2 10.568 -8.675 2.847 1.00 0.00 H new HETATM 0 HB21 AIB A 2 7.548 -10.194 4.294 1.00 0.00 H new HETATM 0 HB22 AIB A 2 6.474 -8.810 3.979 1.00 0.00 H new HETATM 0 HB23 AIB A 2 7.078 -9.794 2.624 1.00 0.00 H new ATOM 34 N GLU A 3 10.107 -7.373 4.970 1.00 0.00 N ATOM 35 CA GLU A 3 10.573 -6.791 6.223 1.00 0.00 C ATOM 36 C GLU A 3 9.747 -5.565 6.594 1.00 0.00 C ATOM 37 O GLU A 3 9.536 -5.280 7.773 1.00 0.00 O ATOM 38 CB GLU A 3 12.052 -6.415 6.117 1.00 0.00 C ATOM 39 CG GLU A 3 12.924 -7.528 5.559 1.00 0.00 C ATOM 40 CD GLU A 3 13.957 -7.022 4.571 1.00 0.00 C ATOM 41 OE1 GLU A 3 13.635 -6.937 3.367 1.00 0.00 O ATOM 42 OE2 GLU A 3 15.088 -6.711 5.001 1.00 0.00 O ATOM 0 H GLU A 3 10.789 -7.342 4.212 1.00 0.00 H new ATOM 0 HA GLU A 3 10.452 -7.537 7.008 1.00 0.00 H new ATOM 0 HB2 GLU A 3 12.150 -5.535 5.482 1.00 0.00 H new ATOM 0 HB3 GLU A 3 12.419 -6.137 7.105 1.00 0.00 H new ATOM 0 HG2 GLU A 3 13.431 -8.034 6.381 1.00 0.00 H new ATOM 0 HG3 GLU A 3 12.292 -8.269 5.070 1.00 0.00 H new ATOM 49 N GLY A 4 9.280 -4.843 5.581 1.00 0.00 N ATOM 50 CA GLY A 4 8.481 -3.659 5.826 1.00 0.00 C ATOM 51 C GLY A 4 7.011 -3.978 6.010 1.00 0.00 C ATOM 52 O GLY A 4 6.275 -3.202 6.619 1.00 0.00 O ATOM 0 H GLY A 4 9.441 -5.057 4.597 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.853 -3.151 6.716 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.598 -2.967 4.992 1.00 0.00 H new ATOM 56 N LYS A 5 6.577 -5.123 5.487 1.00 0.00 N ATOM 57 CA LYS A 5 5.182 -5.530 5.609 1.00 0.00 C ATOM 58 C LYS A 5 4.768 -5.588 7.071 1.00 0.00 C ATOM 59 O LYS A 5 3.671 -5.161 7.432 1.00 0.00 O ATOM 60 CB LYS A 5 4.953 -6.894 4.956 1.00 0.00 C ATOM 61 CG LYS A 5 3.489 -7.311 4.933 1.00 0.00 C ATOM 62 CD LYS A 5 3.251 -8.599 5.709 1.00 0.00 C ATOM 63 CE LYS A 5 3.628 -8.455 7.177 1.00 0.00 C ATOM 64 NZ LYS A 5 2.766 -7.509 7.885 1.00 0.00 N ATOM 0 H LYS A 5 7.168 -5.780 4.978 1.00 0.00 H new ATOM 0 HA LYS A 5 4.572 -4.787 5.095 1.00 0.00 H new ATOM 0 HB2 LYS A 5 5.333 -6.869 3.935 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.530 -7.647 5.492 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.878 -6.514 5.357 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.166 -7.445 3.901 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.201 -8.882 5.630 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.833 -9.405 5.262 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.568 -9.429 7.662 1.00 0.00 H new ATOM 0 HE3 LYS A 5 4.664 -8.125 7.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.743 -7.750 8.896 1.00 0.00 H new ATOM 76 N PHE A 6 5.658 -6.118 7.910 1.00 0.00 N ATOM 77 CA PHE A 6 5.398 -6.235 9.343 1.00 0.00 C ATOM 78 C PHE A 6 4.727 -4.975 9.878 1.00 0.00 C ATOM 79 O PHE A 6 3.663 -5.037 10.495 1.00 0.00 O ATOM 80 CB PHE A 6 6.704 -6.492 10.096 1.00 0.00 C ATOM 81 CG PHE A 6 6.572 -7.496 11.205 1.00 0.00 C ATOM 82 CD1 PHE A 6 6.449 -8.847 10.923 1.00 0.00 C ATOM 83 CD2 PHE A 6 6.571 -7.089 12.529 1.00 0.00 C ATOM 84 CE1 PHE A 6 6.328 -9.774 11.941 1.00 0.00 C ATOM 85 CE2 PHE A 6 6.450 -8.010 13.552 1.00 0.00 C ATOM 86 CZ PHE A 6 6.328 -9.354 13.258 1.00 0.00 C ATOM 0 H PHE A 6 6.569 -6.474 7.619 1.00 0.00 H new ATOM 0 HA PHE A 6 4.723 -7.077 9.500 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.458 -6.840 9.390 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.066 -5.551 10.510 1.00 0.00 H new ATOM 0 HD1 PHE A 6 6.448 -9.180 9.896 1.00 0.00 H new ATOM 0 HD2 PHE A 6 6.666 -6.039 12.765 1.00 0.00 H new ATOM 0 HE1 PHE A 6 6.234 -10.824 11.708 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.451 -7.679 14.580 1.00 0.00 H new ATOM 0 HZ PHE A 6 6.233 -10.076 14.056 1.00 0.00 H new ATOM 96 N THR A 7 5.355 -3.833 9.627 1.00 0.00 N ATOM 97 CA THR A 7 4.823 -2.553 10.074 1.00 0.00 C ATOM 98 C THR A 7 3.759 -2.027 9.112 1.00 0.00 C ATOM 99 O THR A 7 2.882 -1.256 9.501 1.00 0.00 O ATOM 100 CB THR A 7 5.948 -1.505 10.223 1.00 0.00 C ATOM 101 OG1 THR A 7 5.519 -0.442 11.082 1.00 0.00 O ATOM 102 CG2 THR A 7 6.364 -0.933 8.873 1.00 0.00 C ATOM 0 H THR A 7 6.235 -3.768 9.115 1.00 0.00 H new ATOM 0 HA THR A 7 4.363 -2.720 11.048 1.00 0.00 H new ATOM 0 HB THR A 7 6.811 -2.007 10.660 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.239 0.217 11.172 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.157 -0.199 9.017 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.726 -1.738 8.233 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.507 -0.452 8.402 1.00 0.00 H new ATOM 110 N SER A 8 3.846 -2.447 7.853 1.00 0.00 N ATOM 111 CA SER A 8 2.897 -2.015 6.833 1.00 0.00 C ATOM 112 C SER A 8 1.469 -2.392 7.212 1.00 0.00 C ATOM 113 O SER A 8 0.551 -1.579 7.089 1.00 0.00 O ATOM 114 CB SER A 8 3.256 -2.631 5.480 1.00 0.00 C ATOM 115 OG SER A 8 2.692 -1.887 4.414 1.00 0.00 O ATOM 0 H SER A 8 4.565 -3.087 7.515 1.00 0.00 H new ATOM 0 HA SER A 8 2.956 -0.929 6.761 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.340 -2.666 5.369 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.898 -3.660 5.439 1.00 0.00 H new ATOM 0 HG SER A 8 2.938 -2.301 3.560 1.00 0.00 H new ATOM 121 N GLU A 9 1.284 -3.627 7.670 1.00 0.00 N ATOM 122 CA GLU A 9 -0.041 -4.100 8.057 1.00 0.00 C ATOM 123 C GLU A 9 -0.329 -3.791 9.523 1.00 0.00 C ATOM 124 O GLU A 9 -1.467 -3.496 9.888 1.00 0.00 O ATOM 125 CB GLU A 9 -0.181 -5.602 7.790 1.00 0.00 C ATOM 126 CG GLU A 9 0.728 -6.468 8.646 1.00 0.00 C ATOM 127 CD GLU A 9 1.440 -7.538 7.839 1.00 0.00 C ATOM 128 OE1 GLU A 9 0.935 -8.648 7.679 1.00 0.00 O ATOM 0 H GLU A 9 2.030 -4.314 7.782 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.774 -3.570 7.448 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.216 -5.897 7.964 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.034 -5.796 6.739 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.468 -5.837 9.139 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.139 -6.942 9.432 1.00 0.00 H new ATOM 135 N PHE A 10 0.703 -3.848 10.361 1.00 0.00 N ATOM 136 CA PHE A 10 0.536 -3.558 11.782 1.00 0.00 C ATOM 137 C PHE A 10 0.046 -2.128 11.975 1.00 0.00 C ATOM 138 O PHE A 10 -0.931 -1.883 12.682 1.00 0.00 O ATOM 139 CB PHE A 10 1.852 -3.765 12.536 1.00 0.00 C ATOM 140 CG PHE A 10 1.953 -5.102 13.215 1.00 0.00 C ATOM 141 CD1 PHE A 10 1.584 -6.261 12.553 1.00 0.00 C ATOM 142 CD2 PHE A 10 2.417 -5.197 14.518 1.00 0.00 C ATOM 143 CE1 PHE A 10 1.675 -7.491 13.176 1.00 0.00 C ATOM 144 CE2 PHE A 10 2.511 -6.424 15.146 1.00 0.00 C ATOM 145 CZ PHE A 10 2.139 -7.573 14.475 1.00 0.00 C ATOM 0 H PHE A 10 1.655 -4.090 10.084 1.00 0.00 H new ATOM 0 HA PHE A 10 -0.207 -4.246 12.185 1.00 0.00 H new ATOM 0 HB2 PHE A 10 2.682 -3.658 11.837 1.00 0.00 H new ATOM 0 HB3 PHE A 10 1.961 -2.979 13.283 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.221 -6.203 11.538 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.708 -4.302 15.048 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.384 -8.387 12.648 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.875 -6.485 16.161 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.211 -8.533 14.965 1.00 0.00 H new HETATM 155 C PH8 A 11 -0.132 0.736 10.076 1.00 0.00 C HETATM 156 N PH8 A 11 0.732 -1.188 11.334 1.00 0.00 N HETATM 157 O PH8 A 11 -0.957 1.648 10.018 1.00 0.00 O HETATM 158 CA PH8 A 11 0.371 0.222 11.422 1.00 0.00 C HETATM 159 CB PH8 A 11 1.572 1.050 11.881 1.00 0.00 C HETATM 160 CG PH8 A 11 4.152 1.374 14.522 1.00 0.00 C HETATM 161 CI PH8 A 11 2.336 0.424 13.036 1.00 0.00 C HETATM 162 CJ PH8 A 11 2.719 1.459 14.082 1.00 0.00 C HETATM 163 CZ PH8 A 11 6.805 1.216 15.335 1.00 0.00 C HETATM 164 CD1 PH8 A 11 4.921 2.520 14.649 1.00 0.00 C HETATM 165 CD2 PH8 A 11 4.731 0.148 14.808 1.00 0.00 C HETATM 166 CE1 PH8 A 11 6.240 2.444 15.053 1.00 0.00 C HETATM 167 CE2 PH8 A 11 6.050 0.066 15.212 1.00 0.00 C HETATM 181 N NH2 A 12 0.361 0.143 8.993 1.00 0.00 N TER 184 NH2 A 12