USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 78 hydrogens (9 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 Single : A 1 HIS : no HE2:sc= -0.107 K(o=-0.11,f=-1) USER MOD Single : A 1 HIS N :NH3+ 163:sc= 0 (180deg=-0.255) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.122 USER MOD Single : A 8 SER OG : rot 75:sc= 0.0566 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -26.341 4.925 21.448 1.00 0.00 N ATOM 2 CA HIS A 1 -26.580 5.729 20.220 1.00 0.00 C ATOM 3 C HIS A 1 -25.295 5.902 19.416 1.00 0.00 C ATOM 4 O HIS A 1 -24.747 7.001 19.330 1.00 0.00 O ATOM 5 CB HIS A 1 -27.141 7.095 20.627 1.00 0.00 C ATOM 6 CG HIS A 1 -26.484 7.682 21.839 1.00 0.00 C ATOM 7 ND1 HIS A 1 -25.271 8.338 21.797 1.00 0.00 N ATOM 8 CD2 HIS A 1 -26.880 7.709 23.134 1.00 0.00 C ATOM 9 CE1 HIS A 1 -24.949 8.741 23.014 1.00 0.00 C ATOM 10 NE2 HIS A 1 -25.909 8.372 23.842 1.00 0.00 N ATOM 0 H1 HIS A 1 -27.132 5.059 22.110 1.00 0.00 H new ATOM 0 H2 HIS A 1 -26.268 3.919 21.195 1.00 0.00 H new ATOM 0 H3 HIS A 1 -25.456 5.234 21.898 1.00 0.00 H new ATOM 0 HA HIS A 1 -27.296 5.207 19.585 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -27.028 7.787 19.793 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -28.210 6.997 20.816 1.00 0.00 H new ATOM 0 HD1 HIS A 1 -24.710 8.488 20.958 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -27.790 7.287 23.535 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -24.053 9.280 23.285 1.00 0.00 H new HETATM 21 N AIB A 2 -24.820 4.808 18.828 1.00 0.00 N HETATM 22 CA AIB A 2 -23.594 4.833 18.026 1.00 0.00 C HETATM 23 C AIB A 2 -23.771 5.797 16.852 1.00 0.00 C HETATM 24 O AIB A 2 -22.843 6.516 16.480 1.00 0.00 O HETATM 25 CB1 AIB A 2 -23.289 3.442 17.508 1.00 0.00 C HETATM 26 CB2 AIB A 2 -22.423 5.273 18.884 1.00 0.00 C HETATM 0 H AIB A 2 -25.263 3.891 18.890 1.00 0.00 H new HETATM 0 HB11 AIB A 2 -22.376 3.467 16.913 1.00 0.00 H new HETATM 0 HB12 AIB A 2 -23.155 2.762 18.349 1.00 0.00 H new HETATM 0 HB13 AIB A 2 -24.116 3.095 16.889 1.00 0.00 H new HETATM 0 HB21 AIB A 2 -21.515 5.289 18.280 1.00 0.00 H new HETATM 0 HB22 AIB A 2 -22.615 6.271 19.277 1.00 0.00 H new HETATM 0 HB23 AIB A 2 -22.296 4.575 19.712 1.00 0.00 H new ATOM 34 N GLU A 3 -24.968 5.805 16.274 1.00 0.00 N ATOM 35 CA GLU A 3 -25.267 6.679 15.144 1.00 0.00 C ATOM 36 C GLU A 3 -24.944 8.132 15.476 1.00 0.00 C ATOM 37 O GLU A 3 -24.600 8.919 14.593 1.00 0.00 O ATOM 38 CB GLU A 3 -26.737 6.545 14.745 1.00 0.00 C ATOM 39 CG GLU A 3 -27.014 5.357 13.839 1.00 0.00 C ATOM 40 CD GLU A 3 -27.558 4.161 14.597 1.00 0.00 C ATOM 41 OE1 GLU A 3 -28.219 4.368 15.636 1.00 0.00 O ATOM 42 OE2 GLU A 3 -27.323 3.019 14.150 1.00 0.00 O ATOM 0 H GLU A 3 -25.747 5.216 16.569 1.00 0.00 H new ATOM 0 HA GLU A 3 -24.642 6.373 14.305 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -27.343 6.453 15.646 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -27.053 7.458 14.240 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -27.728 5.650 13.069 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -26.094 5.072 13.329 1.00 0.00 H new ATOM 49 N GLY A 4 -25.054 8.482 16.753 1.00 0.00 N ATOM 50 CA GLY A 4 -24.765 9.839 17.176 1.00 0.00 C ATOM 51 C GLY A 4 -23.295 10.181 17.044 1.00 0.00 C ATOM 52 O GLY A 4 -22.943 11.268 16.586 1.00 0.00 O ATOM 0 H GLY A 4 -25.338 7.850 17.502 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -25.353 10.536 16.579 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -25.074 9.968 18.213 1.00 0.00 H new ATOM 56 N THR A 5 -22.437 9.244 17.446 1.00 0.00 N ATOM 57 CA THR A 5 -20.987 9.428 17.375 1.00 0.00 C ATOM 58 C THR A 5 -20.562 10.810 17.871 1.00 0.00 C ATOM 59 O THR A 5 -21.365 11.557 18.429 1.00 0.00 O ATOM 60 CB THR A 5 -20.462 9.213 15.940 1.00 0.00 C ATOM 61 OG1 THR A 5 -19.030 9.269 15.928 1.00 0.00 O ATOM 62 CG2 THR A 5 -21.022 10.258 14.986 1.00 0.00 C ATOM 0 H THR A 5 -22.724 8.342 17.827 1.00 0.00 H new ATOM 0 HA THR A 5 -20.548 8.676 18.031 1.00 0.00 H new ATOM 0 HB THR A 5 -20.793 8.230 15.605 1.00 0.00 H new ATOM 0 HG1 THR A 5 -18.705 9.130 15.014 1.00 0.00 H new ATOM 0 HG21 THR A 5 -20.634 10.080 13.983 1.00 0.00 H new ATOM 0 HG22 THR A 5 -22.110 10.191 14.971 1.00 0.00 H new ATOM 0 HG23 THR A 5 -20.724 11.252 15.319 1.00 0.00 H new ATOM 70 N PHE A 6 -19.288 11.138 17.666 1.00 0.00 N ATOM 71 CA PHE A 6 -18.742 12.425 18.092 1.00 0.00 C ATOM 72 C PHE A 6 -19.562 13.585 17.534 1.00 0.00 C ATOM 73 O PHE A 6 -19.814 14.571 18.228 1.00 0.00 O ATOM 74 CB PHE A 6 -17.283 12.548 17.642 1.00 0.00 C ATOM 75 CG PHE A 6 -16.655 13.874 17.967 1.00 0.00 C ATOM 76 CD1 PHE A 6 -16.748 14.407 19.243 1.00 0.00 C ATOM 77 CD2 PHE A 6 -15.969 14.585 16.996 1.00 0.00 C ATOM 78 CE1 PHE A 6 -16.169 15.626 19.543 1.00 0.00 C ATOM 79 CE2 PHE A 6 -15.388 15.804 17.289 1.00 0.00 C ATOM 80 CZ PHE A 6 -15.488 16.325 18.565 1.00 0.00 C ATOM 0 H PHE A 6 -18.612 10.528 17.206 1.00 0.00 H new ATOM 0 HA PHE A 6 -18.790 12.471 19.180 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -16.700 11.756 18.112 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -17.230 12.386 16.565 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -17.279 13.864 20.011 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -15.887 14.182 15.998 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -16.249 16.031 20.541 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -14.857 16.348 16.522 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.034 17.277 18.797 1.00 0.00 H new ATOM 90 N THR A 7 -19.974 13.463 16.276 1.00 0.00 N ATOM 91 CA THR A 7 -20.763 14.502 15.620 1.00 0.00 C ATOM 92 C THR A 7 -21.974 14.900 16.461 1.00 0.00 C ATOM 93 O THR A 7 -22.172 16.077 16.762 1.00 0.00 O ATOM 94 CB THR A 7 -21.247 14.043 14.232 1.00 0.00 C ATOM 95 OG1 THR A 7 -20.379 13.023 13.722 1.00 0.00 O ATOM 96 CG2 THR A 7 -21.288 15.212 13.259 1.00 0.00 C ATOM 0 H THR A 7 -19.774 12.653 15.689 1.00 0.00 H new ATOM 0 HA THR A 7 -20.109 15.366 15.506 1.00 0.00 H new ATOM 0 HB THR A 7 -22.255 13.643 14.338 1.00 0.00 H new ATOM 0 HG1 THR A 7 -20.695 12.736 12.840 1.00 0.00 H new ATOM 0 HG21 THR A 7 -21.633 14.863 12.286 1.00 0.00 H new ATOM 0 HG22 THR A 7 -21.971 15.974 13.634 1.00 0.00 H new ATOM 0 HG23 THR A 7 -20.289 15.637 13.159 1.00 0.00 H new ATOM 104 N SER A 8 -22.783 13.913 16.834 1.00 0.00 N ATOM 105 CA SER A 8 -23.975 14.164 17.636 1.00 0.00 C ATOM 106 C SER A 8 -23.626 14.294 19.116 1.00 0.00 C ATOM 107 O SER A 8 -24.154 15.160 19.813 1.00 0.00 O ATOM 108 CB SER A 8 -24.992 13.039 17.440 1.00 0.00 C ATOM 109 OG SER A 8 -25.116 12.695 16.070 1.00 0.00 O ATOM 0 H SER A 8 -22.635 12.933 16.594 1.00 0.00 H new ATOM 0 HA SER A 8 -24.411 15.106 17.302 1.00 0.00 H new ATOM 0 HB2 SER A 8 -24.685 12.163 18.012 1.00 0.00 H new ATOM 0 HB3 SER A 8 -25.962 13.349 17.829 1.00 0.00 H new ATOM 0 HG SER A 8 -24.332 12.178 15.790 1.00 0.00 H new ATOM 115 N ASP A 9 -22.737 13.427 19.590 1.00 0.00 N ATOM 116 CA ASP A 9 -22.320 13.443 20.990 1.00 0.00 C ATOM 117 C ASP A 9 -21.853 14.834 21.409 1.00 0.00 C ATOM 118 O ASP A 9 -22.417 15.440 22.320 1.00 0.00 O ATOM 119 CB ASP A 9 -21.200 12.427 21.227 1.00 0.00 C ATOM 120 CG ASP A 9 -21.732 11.043 21.542 1.00 0.00 C ATOM 121 OD1 ASP A 9 -22.789 10.949 22.200 1.00 0.00 O ATOM 122 OD2 ASP A 9 -21.089 10.053 21.133 1.00 0.00 O ATOM 0 H ASP A 9 -22.291 12.704 19.026 1.00 0.00 H new ATOM 0 HA ASP A 9 -23.184 13.171 21.597 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -20.566 12.377 20.342 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -20.572 12.768 22.050 1.00 0.00 H new ATOM 127 N PHE A 10 -20.820 15.332 20.738 1.00 0.00 N ATOM 128 CA PHE A 10 -20.277 16.651 21.041 1.00 0.00 C ATOM 129 C PHE A 10 -20.606 17.642 19.930 1.00 0.00 C ATOM 130 O PHE A 10 -21.325 17.315 18.986 1.00 0.00 O ATOM 131 CB PHE A 10 -18.762 16.568 21.237 1.00 0.00 C ATOM 132 CG PHE A 10 -18.353 16.417 22.674 1.00 0.00 C ATOM 133 CD1 PHE A 10 -19.005 15.519 23.503 1.00 0.00 C ATOM 134 CD2 PHE A 10 -17.316 17.174 23.197 1.00 0.00 C ATOM 135 CE1 PHE A 10 -18.633 15.378 24.826 1.00 0.00 C ATOM 136 CE2 PHE A 10 -16.939 17.039 24.519 1.00 0.00 C ATOM 137 CZ PHE A 10 -17.598 16.139 25.335 1.00 0.00 C ATOM 0 H PHE A 10 -20.342 14.843 19.981 1.00 0.00 H new ATOM 0 HA PHE A 10 -20.736 17.004 21.964 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -18.375 15.724 20.666 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -18.301 17.467 20.828 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -19.814 14.922 23.110 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -16.797 17.878 22.563 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -19.150 14.674 25.461 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -16.130 17.636 24.914 1.00 0.00 H new ATOM 0 HZ PHE A 10 -17.305 16.031 26.369 1.00 0.00 H new ATOM 147 N PHE A 11 -20.072 18.854 20.048 1.00 0.00 N ATOM 148 CA PHE A 11 -20.307 19.895 19.054 1.00 0.00 C ATOM 149 C PHE A 11 -21.769 20.333 19.058 1.00 0.00 C ATOM 150 O PHE A 11 -22.108 21.393 19.584 1.00 0.00 O ATOM 151 CB PHE A 11 -19.910 19.401 17.660 1.00 0.00 C ATOM 152 CG PHE A 11 -18.648 20.027 17.139 1.00 0.00 C ATOM 153 CD1 PHE A 11 -17.533 20.151 17.952 1.00 0.00 C ATOM 154 CD2 PHE A 11 -18.578 20.494 15.836 1.00 0.00 C ATOM 155 CE1 PHE A 11 -16.371 20.727 17.476 1.00 0.00 C ATOM 156 CE2 PHE A 11 -17.419 21.072 15.354 1.00 0.00 C ATOM 157 CZ PHE A 11 -16.314 21.189 16.175 1.00 0.00 C ATOM 0 H PHE A 11 -19.473 19.139 20.823 1.00 0.00 H new ATOM 0 HA PHE A 11 -19.690 20.755 19.314 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -19.784 18.319 17.689 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -20.723 19.609 16.964 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -17.573 19.793 18.970 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -19.439 20.405 15.190 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -15.508 20.816 18.120 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -17.377 21.432 14.337 1.00 0.00 H new ATOM 0 HZ PHE A 11 -15.407 21.641 15.801 1.00 0.00 H new HETATM 167 N NH2 A 12 -22.635 19.516 18.470 1.00 0.00 N TER 170 NH2 A 12