USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 94 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 Set 1.1: A 12 SER OG : rot 180:sc= 0.581 USER MOD Set 1.2: A 14 SER OG : rot -74:sc= 0.638 USER MOD Single : A 9 GLN : amide:sc= -0.796 X(o=-0.8,f=-0.8) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 GLN : amide:sc= -0.283 K(o=-0.28,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 7 4.208 -13.943 -13.923 1.00 0.00 N ATOM 105 CA GLY A 7 5.172 -14.336 -14.937 1.00 0.00 C ATOM 106 C GLY A 7 4.467 -14.851 -16.194 1.00 0.00 C ATOM 107 O GLY A 7 4.006 -14.063 -17.018 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.803 -13.485 -15.193 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.827 -15.111 -14.540 1.00 0.00 H new ATOM 111 N GLU A 8 4.406 -16.170 -16.301 1.00 0.00 N ATOM 112 CA GLU A 8 3.766 -16.800 -17.443 1.00 0.00 C ATOM 113 C GLU A 8 2.452 -17.458 -17.018 1.00 0.00 C ATOM 114 O GLU A 8 2.324 -17.924 -15.887 1.00 0.00 O ATOM 115 CB GLU A 8 4.699 -17.815 -18.104 1.00 0.00 C ATOM 116 CG GLU A 8 4.373 -17.973 -19.590 1.00 0.00 C ATOM 117 CD GLU A 8 5.499 -17.413 -20.462 1.00 0.00 C ATOM 118 OE1 GLU A 8 5.311 -16.390 -21.136 1.00 0.00 O ATOM 119 OE2 GLU A 8 6.603 -18.080 -20.421 1.00 0.00 O ATOM 0 H GLU A 8 4.790 -16.820 -15.615 1.00 0.00 H new ATOM 0 HA GLU A 8 3.542 -16.029 -18.180 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.734 -17.493 -17.987 1.00 0.00 H new ATOM 0 HB3 GLU A 8 4.607 -18.779 -17.603 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.219 -19.027 -19.822 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.441 -17.457 -19.818 1.00 0.00 H new ATOM 127 N GLN A 9 1.508 -17.476 -17.948 1.00 0.00 N ATOM 128 CA GLN A 9 0.208 -18.070 -17.684 1.00 0.00 C ATOM 129 C GLN A 9 -0.619 -18.130 -18.970 1.00 0.00 C ATOM 130 O GLN A 9 -0.819 -17.113 -19.632 1.00 0.00 O ATOM 131 CB GLN A 9 -0.534 -17.300 -16.590 1.00 0.00 C ATOM 132 CG GLN A 9 -2.049 -17.407 -16.776 1.00 0.00 C ATOM 133 CD GLN A 9 -2.791 -16.885 -15.544 1.00 0.00 C ATOM 134 OE1 GLN A 9 -3.105 -17.617 -14.620 1.00 0.00 O ATOM 135 NE2 GLN A 9 -3.053 -15.582 -15.583 1.00 0.00 N ATOM 0 H GLN A 9 1.618 -17.089 -18.885 1.00 0.00 H new ATOM 0 HA GLN A 9 0.361 -19.088 -17.326 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -0.255 -17.692 -15.612 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.234 -16.252 -16.611 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.352 -16.839 -17.655 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.324 -18.446 -16.958 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -2.762 -15.027 -16.388 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.545 -15.137 -14.808 1.00 0.00 H new ATOM 144 N ILE A 10 -1.076 -19.333 -19.286 1.00 0.00 N ATOM 145 CA ILE A 10 -1.877 -19.539 -20.480 1.00 0.00 C ATOM 146 C ILE A 10 -3.328 -19.805 -20.077 1.00 0.00 C ATOM 147 O ILE A 10 -3.905 -20.823 -20.455 1.00 0.00 O ATOM 148 CB ILE A 10 -1.268 -20.642 -21.349 1.00 0.00 C ATOM 149 CG1 ILE A 10 -0.217 -21.436 -20.571 1.00 0.00 C ATOM 150 CG2 ILE A 10 -0.705 -20.067 -22.650 1.00 0.00 C ATOM 151 CD1 ILE A 10 0.466 -22.468 -21.470 1.00 0.00 C ATOM 0 H ILE A 10 -0.907 -20.175 -18.736 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.878 -18.641 -21.098 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.061 -21.339 -21.621 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.529 -20.755 -20.161 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.688 -21.939 -19.726 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.278 -20.872 -23.249 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.505 -19.583 -23.210 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.070 -19.336 -22.419 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.209 -23.019 -20.893 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.279 -23.162 -21.859 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.956 -21.960 -22.300 1.00 0.00 H new ATOM 163 N ARG A 11 -3.877 -18.870 -19.314 1.00 0.00 N ATOM 164 CA ARG A 11 -5.251 -18.991 -18.855 1.00 0.00 C ATOM 165 C ARG A 11 -6.209 -18.385 -19.883 1.00 0.00 C ATOM 166 O ARG A 11 -7.204 -17.762 -19.517 1.00 0.00 O ATOM 167 CB ARG A 11 -5.446 -18.288 -17.510 1.00 0.00 C ATOM 168 CG ARG A 11 -6.108 -19.221 -16.495 1.00 0.00 C ATOM 169 CD ARG A 11 -7.627 -19.041 -16.494 1.00 0.00 C ATOM 170 NE ARG A 11 -8.225 -19.775 -17.632 1.00 0.00 N ATOM 171 CZ ARG A 11 -8.343 -21.108 -17.687 1.00 0.00 C ATOM 172 NH1 ARG A 11 -7.906 -21.862 -16.669 1.00 0.00 N ATOM 173 NH2 ARG A 11 -8.899 -21.688 -18.759 1.00 0.00 N ATOM 0 H ARG A 11 -3.396 -18.026 -19.003 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.468 -20.052 -18.732 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -4.482 -17.954 -17.127 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.061 -17.398 -17.646 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.861 -20.256 -16.732 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.714 -19.019 -15.499 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.044 -19.406 -15.556 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.876 -17.982 -16.563 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.569 -19.232 -18.424 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.484 -21.421 -15.852 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.996 -22.877 -16.711 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.233 -21.114 -19.534 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.989 -22.703 -18.801 1.00 0.00 H new ATOM 187 N SER A 12 -5.875 -18.590 -21.149 1.00 0.00 N ATOM 188 CA SER A 12 -6.693 -18.072 -22.232 1.00 0.00 C ATOM 189 C SER A 12 -6.130 -18.530 -23.579 1.00 0.00 C ATOM 190 O SER A 12 -4.917 -18.664 -23.735 1.00 0.00 O ATOM 191 CB SER A 12 -6.771 -16.545 -22.182 1.00 0.00 C ATOM 192 OG SER A 12 -7.249 -15.994 -23.406 1.00 0.00 O ATOM 0 H SER A 12 -5.049 -19.108 -21.449 1.00 0.00 H new ATOM 0 HA SER A 12 -7.703 -18.465 -22.115 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.428 -16.242 -21.367 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.784 -16.139 -21.963 1.00 0.00 H new ATOM 0 HG SER A 12 -7.286 -15.017 -23.333 1.00 0.00 H new ATOM 198 N ILE A 13 -7.037 -18.758 -24.517 1.00 0.00 N ATOM 199 CA ILE A 13 -6.646 -19.199 -25.845 1.00 0.00 C ATOM 200 C ILE A 13 -6.680 -18.007 -26.804 1.00 0.00 C ATOM 201 O ILE A 13 -7.626 -17.852 -27.574 1.00 0.00 O ATOM 202 CB ILE A 13 -7.514 -20.375 -26.296 1.00 0.00 C ATOM 203 CG1 ILE A 13 -7.367 -21.563 -25.342 1.00 0.00 C ATOM 204 CG2 ILE A 13 -7.204 -20.762 -27.744 1.00 0.00 C ATOM 205 CD1 ILE A 13 -8.619 -21.731 -24.479 1.00 0.00 C ATOM 0 H ILE A 13 -8.042 -18.646 -24.384 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.622 -19.573 -25.836 1.00 0.00 H new ATOM 0 HB ILE A 13 -8.557 -20.062 -26.262 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -7.190 -22.474 -25.914 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.497 -21.415 -24.702 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -7.835 -21.600 -28.040 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -7.400 -19.912 -28.398 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.156 -21.049 -27.827 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.488 -22.582 -23.810 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -8.779 -20.828 -23.890 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -9.483 -21.903 -25.121 1.00 0.00 H new ATOM 217 N SER A 14 -5.636 -17.195 -26.725 1.00 0.00 N ATOM 218 CA SER A 14 -5.534 -16.022 -27.576 1.00 0.00 C ATOM 219 C SER A 14 -4.097 -15.498 -27.575 1.00 0.00 C ATOM 220 O SER A 14 -3.369 -15.672 -26.599 1.00 0.00 O ATOM 221 CB SER A 14 -6.499 -14.925 -27.120 1.00 0.00 C ATOM 222 OG SER A 14 -6.398 -14.673 -25.721 1.00 0.00 O ATOM 0 H SER A 14 -4.853 -17.326 -26.084 1.00 0.00 H new ATOM 0 HA SER A 14 -5.808 -16.311 -28.591 1.00 0.00 H new ATOM 0 HB2 SER A 14 -6.290 -14.007 -27.670 1.00 0.00 H new ATOM 0 HB3 SER A 14 -7.521 -15.217 -27.363 1.00 0.00 H new ATOM 0 HG SER A 14 -6.825 -15.403 -25.225 1.00 0.00 H new ATOM 228 N ASP A 15 -3.731 -14.866 -28.681 1.00 0.00 N ATOM 229 CA ASP A 15 -2.393 -14.316 -28.821 1.00 0.00 C ATOM 230 C ASP A 15 -1.372 -15.455 -28.784 1.00 0.00 C ATOM 231 O ASP A 15 -0.199 -15.232 -28.488 1.00 0.00 O ATOM 232 CB ASP A 15 -2.071 -13.355 -27.675 1.00 0.00 C ATOM 233 CG ASP A 15 -1.912 -11.890 -28.086 1.00 0.00 C ATOM 234 OD1 ASP A 15 -0.868 -11.267 -27.840 1.00 0.00 O ATOM 235 OD2 ASP A 15 -2.930 -11.379 -28.691 1.00 0.00 O ATOM 0 H ASP A 15 -4.338 -14.723 -29.488 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.346 -13.778 -29.768 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.863 -13.424 -26.930 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.150 -13.684 -27.193 1.00 0.00 H new ATOM 241 N LEU A 16 -1.854 -16.650 -29.090 1.00 0.00 N ATOM 242 CA LEU A 16 -0.998 -17.824 -29.095 1.00 0.00 C ATOM 243 C LEU A 16 0.369 -17.449 -29.671 1.00 0.00 C ATOM 244 O LEU A 16 1.392 -17.615 -29.008 1.00 0.00 O ATOM 245 CB LEU A 16 -1.678 -18.980 -29.830 1.00 0.00 C ATOM 246 CG LEU A 16 -1.573 -20.353 -29.164 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.565 -20.479 -28.007 1.00 0.00 C ATOM 248 CD2 LEU A 16 -1.743 -21.475 -30.190 1.00 0.00 C ATOM 0 H LEU A 16 -2.827 -16.831 -29.336 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.831 -18.178 -28.078 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.734 -18.737 -29.951 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.251 -19.050 -30.830 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.573 -20.452 -28.742 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -2.469 -21.465 -27.551 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.354 -19.712 -27.261 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.580 -20.350 -28.382 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.664 -22.440 -29.690 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.721 -21.390 -30.663 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.965 -21.395 -30.949 1.00 0.00 H new ATOM 260 N HIS A 17 0.343 -16.951 -30.899 1.00 0.00 N ATOM 261 CA HIS A 17 1.567 -16.552 -31.571 1.00 0.00 C ATOM 262 C HIS A 17 1.643 -15.025 -31.635 1.00 0.00 C ATOM 263 O HIS A 17 2.213 -14.467 -32.571 1.00 0.00 O ATOM 264 CB HIS A 17 1.670 -17.209 -32.949 1.00 0.00 C ATOM 265 CG HIS A 17 2.693 -18.317 -33.027 1.00 0.00 C ATOM 266 ND1 HIS A 17 2.520 -19.541 -32.405 1.00 0.00 N ATOM 267 CD2 HIS A 17 3.900 -18.373 -33.660 1.00 0.00 C ATOM 268 CE1 HIS A 17 3.582 -20.292 -32.658 1.00 0.00 C ATOM 269 NE2 HIS A 17 4.436 -19.566 -33.436 1.00 0.00 N ATOM 0 H HIS A 17 -0.507 -16.815 -31.446 1.00 0.00 H new ATOM 0 HA HIS A 17 2.429 -16.901 -31.002 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.694 -17.610 -33.223 1.00 0.00 H new ATOM 0 HB3 HIS A 17 1.919 -16.446 -33.686 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.344 -17.581 -34.244 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.743 -21.301 -32.310 1.00 0.00 H new ATOM 0 HE2 HIS A 17 5.338 -19.887 -33.788 1.00 0.00 H new ATOM 277 N GLN A 18 1.061 -14.393 -30.627 1.00 0.00 N ATOM 278 CA GLN A 18 1.055 -12.942 -30.556 1.00 0.00 C ATOM 279 C GLN A 18 1.332 -12.479 -29.125 1.00 0.00 C ATOM 280 O GLN A 18 1.011 -13.182 -28.168 1.00 0.00 O ATOM 281 CB GLN A 18 -0.269 -12.373 -31.071 1.00 0.00 C ATOM 282 CG GLN A 18 -0.102 -11.773 -32.468 1.00 0.00 C ATOM 283 CD GLN A 18 -1.178 -12.296 -33.422 1.00 0.00 C ATOM 284 OE1 GLN A 18 -2.095 -13.002 -33.037 1.00 0.00 O ATOM 285 NE2 GLN A 18 -1.015 -11.911 -34.684 1.00 0.00 N ATOM 0 H GLN A 18 0.590 -14.860 -29.852 1.00 0.00 H new ATOM 0 HA GLN A 18 1.849 -12.563 -31.199 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -1.022 -13.161 -31.097 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.632 -11.608 -30.384 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.160 -10.686 -32.410 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.886 -12.020 -32.858 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.224 -11.319 -34.939 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.681 -12.208 -35.398 1.00 0.00 H new