USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 hydrogens (0 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 6 HIS : no HD1:sc= -0.258 X(o=-0.26,f=-0.23) USER MOD Single : A 8 LYS NZ :NH3+ 144:sc= -0.104 (180deg=-0.954) USER MOD Single : A 14 MET CE :methyl -135:sc= -0.311 (180deg=-1.78!) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 8.539 -29.252 18.129 1.00 0.17 N ATOM 63 CA GLY A 5 8.363 -27.875 18.576 1.00 0.19 C ATOM 64 C GLY A 5 9.676 -27.104 18.500 1.00 0.23 C ATOM 65 O GLY A 5 9.690 -25.912 18.192 1.00 0.35 O ATOM 0 HA2 GLY A 5 7.611 -27.382 17.959 1.00 0.19 H new ATOM 0 HA3 GLY A 5 7.991 -27.866 19.600 1.00 0.19 H new ATOM 69 N HIS A 6 10.779 -27.791 18.782 1.00 0.20 N ATOM 70 CA HIS A 6 12.092 -27.158 18.741 1.00 0.25 C ATOM 71 C HIS A 6 12.597 -27.063 17.305 1.00 0.26 C ATOM 72 O HIS A 6 13.644 -26.472 17.042 1.00 0.33 O ATOM 73 CB HIS A 6 13.086 -27.963 19.581 1.00 0.29 C ATOM 74 CG HIS A 6 12.342 -28.738 20.634 1.00 0.23 C ATOM 75 ND1 HIS A 6 12.292 -30.123 20.634 1.00 0.36 N ATOM 76 CD2 HIS A 6 11.613 -28.337 21.726 1.00 0.31 C ATOM 77 CE1 HIS A 6 11.556 -30.503 21.694 1.00 0.34 C ATOM 78 NE2 HIS A 6 11.118 -29.453 22.394 1.00 0.34 N ATOM 0 H HIS A 6 10.790 -28.778 19.039 1.00 0.20 H new ATOM 0 HA HIS A 6 12.002 -26.151 19.150 1.00 0.25 H new ATOM 0 HB2 HIS A 6 13.649 -28.644 18.943 1.00 0.29 H new ATOM 0 HB3 HIS A 6 13.808 -27.294 20.049 1.00 0.29 H new ATOM 0 HD2 HIS A 6 11.449 -27.311 22.022 1.00 0.31 H new ATOM 0 HE1 HIS A 6 11.345 -31.531 21.948 1.00 0.34 H new ATOM 0 HE2 HIS A 6 10.544 -29.466 23.237 1.00 0.34 H new ATOM 86 N LEU A 7 11.844 -27.650 16.379 1.00 0.21 N ATOM 87 CA LEU A 7 12.224 -27.625 14.972 1.00 0.24 C ATOM 88 C LEU A 7 11.826 -26.300 14.332 1.00 0.29 C ATOM 89 O LEU A 7 10.839 -25.679 14.728 1.00 0.63 O ATOM 90 CB LEU A 7 11.547 -28.778 14.228 1.00 0.23 C ATOM 91 CG LEU A 7 12.452 -30.010 14.263 1.00 0.21 C ATOM 92 CD1 LEU A 7 12.959 -30.232 15.689 1.00 0.21 C ATOM 93 CD2 LEU A 7 11.659 -31.237 13.809 1.00 0.21 C ATOM 0 H LEU A 7 10.974 -28.145 16.576 1.00 0.21 H new ATOM 0 HA LEU A 7 13.306 -27.736 14.906 1.00 0.24 H new ATOM 0 HB2 LEU A 7 10.586 -29.007 14.688 1.00 0.23 H new ATOM 0 HB3 LEU A 7 11.346 -28.491 13.196 1.00 0.23 H new ATOM 0 HG LEU A 7 13.300 -29.856 13.596 1.00 0.21 H new ATOM 0 HD11 LEU A 7 13.604 -31.110 15.713 1.00 0.21 H new ATOM 0 HD12 LEU A 7 13.523 -29.358 16.015 1.00 0.21 H new ATOM 0 HD13 LEU A 7 12.111 -30.386 16.357 1.00 0.21 H new ATOM 0 HD21 LEU A 7 12.303 -32.116 13.833 1.00 0.21 H new ATOM 0 HD22 LEU A 7 10.811 -31.390 14.477 1.00 0.21 H new ATOM 0 HD23 LEU A 7 11.297 -31.081 12.793 1.00 0.21 H new ATOM 105 N LYS A 8 12.600 -25.871 13.340 1.00 0.17 N ATOM 106 CA LYS A 8 12.318 -24.616 12.652 1.00 0.15 C ATOM 107 C LYS A 8 12.380 -24.812 11.139 1.00 0.14 C ATOM 108 O LYS A 8 13.411 -25.211 10.597 1.00 0.19 O ATOM 109 CB LYS A 8 13.328 -23.547 13.090 1.00 0.19 C ATOM 110 CG LYS A 8 13.641 -22.601 11.924 1.00 0.24 C ATOM 111 CD LYS A 8 12.337 -22.039 11.353 1.00 0.29 C ATOM 112 CE LYS A 8 12.427 -20.513 11.277 1.00 0.33 C ATOM 113 NZ LYS A 8 13.650 -20.124 10.519 1.00 0.67 N ATOM 0 H LYS A 8 13.421 -26.369 12.997 1.00 0.17 H new ATOM 0 HA LYS A 8 11.313 -24.287 12.915 1.00 0.15 H new ATOM 0 HB2 LYS A 8 12.926 -22.980 13.930 1.00 0.19 H new ATOM 0 HB3 LYS A 8 14.245 -24.024 13.437 1.00 0.19 H new ATOM 0 HG2 LYS A 8 14.281 -21.787 12.265 1.00 0.24 H new ATOM 0 HG3 LYS A 8 14.190 -23.134 11.148 1.00 0.24 H new ATOM 0 HD2 LYS A 8 12.154 -22.453 10.361 1.00 0.29 H new ATOM 0 HD3 LYS A 8 11.496 -22.333 11.981 1.00 0.29 H new ATOM 0 HE2 LYS A 8 11.540 -20.110 10.789 1.00 0.33 H new ATOM 0 HE3 LYS A 8 12.458 -20.090 12.281 1.00 0.33 H new ATOM 0 HZ1 LYS A 8 13.452 -19.274 9.953 1.00 0.67 H new ATOM 0 HZ2 LYS A 8 14.423 -19.923 11.186 1.00 0.67 H new ATOM 0 HZ3 LYS A 8 13.930 -20.902 9.889 1.00 0.67 H new ATOM 127 N GLY A 9 11.270 -24.530 10.465 1.00 0.15 N ATOM 128 CA GLY A 9 11.209 -24.679 9.016 1.00 0.17 C ATOM 129 C GLY A 9 10.555 -26.001 8.632 1.00 0.21 C ATOM 130 O GLY A 9 10.081 -26.743 9.493 1.00 0.45 O ATOM 0 H GLY A 9 10.406 -24.199 10.895 1.00 0.15 H new ATOM 0 HA2 GLY A 9 10.646 -23.851 8.585 1.00 0.17 H new ATOM 0 HA3 GLY A 9 12.215 -24.632 8.599 1.00 0.17 H new ATOM 134 N ARG A 10 10.532 -26.291 7.335 1.00 0.25 N ATOM 135 CA ARG A 10 9.932 -27.529 6.850 1.00 0.25 C ATOM 136 C ARG A 10 10.307 -28.696 7.756 1.00 0.27 C ATOM 137 O ARG A 10 9.710 -29.770 7.681 1.00 0.51 O ATOM 138 CB ARG A 10 10.408 -27.817 5.424 1.00 0.27 C ATOM 139 CG ARG A 10 10.227 -26.568 4.559 1.00 0.62 C ATOM 140 CD ARG A 10 9.968 -26.985 3.109 1.00 0.46 C ATOM 141 NE ARG A 10 10.923 -28.008 2.699 1.00 0.59 N ATOM 142 CZ ARG A 10 10.947 -28.467 1.452 1.00 0.76 C ATOM 143 NH1 ARG A 10 10.107 -28.000 0.568 1.00 0.95 N ATOM 144 NH2 ARG A 10 11.810 -29.384 1.110 1.00 1.01 N ATOM 0 H ARG A 10 10.918 -25.691 6.606 1.00 0.25 H new ATOM 0 HA ARG A 10 8.848 -27.411 6.855 1.00 0.25 H new ATOM 0 HB2 ARG A 10 11.456 -28.116 5.433 1.00 0.27 H new ATOM 0 HB3 ARG A 10 9.843 -28.648 5.002 1.00 0.27 H new ATOM 0 HG2 ARG A 10 9.394 -25.972 4.932 1.00 0.62 H new ATOM 0 HG3 ARG A 10 11.117 -25.942 4.615 1.00 0.62 H new ATOM 0 HD2 ARG A 10 8.952 -27.366 3.009 1.00 0.46 H new ATOM 0 HD3 ARG A 10 10.050 -26.118 2.454 1.00 0.46 H new ATOM 0 HE ARG A 10 11.584 -28.378 3.382 1.00 0.59 H new ATOM 0 HH11 ARG A 10 9.432 -27.283 0.835 1.00 0.95 H new ATOM 0 HH12 ARG A 10 10.126 -28.352 -0.389 1.00 0.95 H new ATOM 0 HH21 ARG A 10 12.467 -29.749 1.800 1.00 1.01 H new ATOM 0 HH22 ARG A 10 11.828 -29.736 0.153 1.00 1.01 H new ATOM 158 N GLU A 11 11.300 -28.479 8.613 1.00 0.09 N ATOM 159 CA GLU A 11 11.746 -29.522 9.529 1.00 0.16 C ATOM 160 C GLU A 11 10.570 -30.074 10.327 1.00 0.19 C ATOM 161 O GLU A 11 10.399 -31.287 10.439 1.00 0.29 O ATOM 162 CB GLU A 11 12.797 -28.961 10.489 1.00 0.21 C ATOM 163 CG GLU A 11 14.049 -28.565 9.704 1.00 0.40 C ATOM 164 CD GLU A 11 14.933 -27.661 10.556 1.00 0.34 C ATOM 165 OE1 GLU A 11 14.835 -27.742 11.770 1.00 0.85 O ATOM 166 OE2 GLU A 11 15.697 -26.902 9.983 1.00 0.52 O ATOM 0 H GLU A 11 11.807 -27.598 8.692 1.00 0.09 H new ATOM 0 HA GLU A 11 12.184 -30.330 8.943 1.00 0.16 H new ATOM 0 HB2 GLU A 11 12.397 -28.095 11.017 1.00 0.21 H new ATOM 0 HB3 GLU A 11 13.049 -29.706 11.244 1.00 0.21 H new ATOM 0 HG2 GLU A 11 14.602 -29.457 9.411 1.00 0.40 H new ATOM 0 HG3 GLU A 11 13.765 -28.050 8.786 1.00 0.40 H new ATOM 173 N ILE A 12 9.763 -29.174 10.882 1.00 0.14 N ATOM 174 CA ILE A 12 8.606 -29.583 11.670 1.00 0.17 C ATOM 175 C ILE A 12 7.415 -29.880 10.764 1.00 0.18 C ATOM 176 O ILE A 12 6.583 -30.732 11.076 1.00 0.28 O ATOM 177 CB ILE A 12 8.233 -28.479 12.660 1.00 0.15 C ATOM 178 CG1 ILE A 12 7.103 -28.969 13.567 1.00 0.15 C ATOM 179 CG2 ILE A 12 7.766 -27.241 11.893 1.00 0.16 C ATOM 180 CD1 ILE A 12 7.022 -28.078 14.808 1.00 0.20 C ATOM 0 H ILE A 12 9.888 -28.165 10.801 1.00 0.14 H new ATOM 0 HA ILE A 12 8.866 -30.490 12.216 1.00 0.17 H new ATOM 0 HB ILE A 12 9.104 -28.226 13.265 1.00 0.15 H new ATOM 0 HG12 ILE A 12 6.155 -28.948 13.029 1.00 0.15 H new ATOM 0 HG13 ILE A 12 7.280 -30.004 13.860 1.00 0.15 H new ATOM 0 HG21 ILE A 12 7.500 -26.454 12.599 1.00 0.16 H new ATOM 0 HG22 ILE A 12 8.569 -26.890 11.244 1.00 0.16 H new ATOM 0 HG23 ILE A 12 6.896 -27.495 11.288 1.00 0.16 H new ATOM 0 HD11 ILE A 12 6.217 -28.427 15.455 1.00 0.20 H new ATOM 0 HD12 ILE A 12 7.967 -28.122 15.350 1.00 0.20 H new ATOM 0 HD13 ILE A 12 6.824 -27.050 14.505 1.00 0.20 H new ATOM 192 N GLY A 13 7.338 -29.169 9.644 1.00 0.14 N ATOM 193 CA GLY A 13 6.243 -29.363 8.701 1.00 0.18 C ATOM 194 C GLY A 13 6.317 -30.739 8.049 1.00 0.23 C ATOM 195 O GLY A 13 5.297 -31.307 7.657 1.00 0.50 O ATOM 0 H GLY A 13 8.016 -28.458 9.368 1.00 0.14 H new ATOM 0 HA2 GLY A 13 5.290 -29.253 9.218 1.00 0.18 H new ATOM 0 HA3 GLY A 13 6.280 -28.591 7.933 1.00 0.18 H new ATOM 199 N MET A 14 7.530 -31.271 7.933 1.00 0.10 N ATOM 200 CA MET A 14 7.723 -32.581 7.323 1.00 0.11 C ATOM 201 C MET A 14 7.927 -33.649 8.393 1.00 0.13 C ATOM 202 O MET A 14 8.177 -34.814 8.081 1.00 0.27 O ATOM 203 CB MET A 14 8.936 -32.551 6.391 1.00 0.15 C ATOM 204 CG MET A 14 8.749 -31.450 5.345 1.00 0.27 C ATOM 205 SD MET A 14 7.281 -31.808 4.348 1.00 0.36 S ATOM 206 CE MET A 14 6.429 -30.235 4.625 1.00 0.45 C ATOM 0 H MET A 14 8.387 -30.819 8.251 1.00 0.10 H new ATOM 0 HA MET A 14 6.830 -32.826 6.749 1.00 0.11 H new ATOM 0 HB2 MET A 14 9.845 -32.371 6.965 1.00 0.15 H new ATOM 0 HB3 MET A 14 9.055 -33.517 5.900 1.00 0.15 H new ATOM 0 HG2 MET A 14 8.642 -30.482 5.835 1.00 0.27 H new ATOM 0 HG3 MET A 14 9.630 -31.388 4.706 1.00 0.27 H new ATOM 0 HE1 MET A 14 5.379 -30.424 4.848 1.00 0.45 H new ATOM 0 HE2 MET A 14 6.890 -29.715 5.465 1.00 0.45 H new ATOM 0 HE3 MET A 14 6.505 -29.618 3.730 1.00 0.45 H new