USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 hydrogens (2 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 SER N :NH3+ -149:sc= 0.104 (180deg=0) USER MOD Single : A 1 SER OG : rot 43:sc= 0.415 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.584 K(o=-0.58,f=-0.06) USER MOD Single : A 9 GLN : amide:sc= -0.454 X(o=-0.45,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.350 -5.921 -5.730 1.00 0.00 N ATOM 2 CA SER A 1 -1.371 -6.502 -4.814 1.00 0.00 C ATOM 3 C SER A 1 -2.217 -5.378 -4.223 1.00 0.00 C ATOM 4 O SER A 1 -1.706 -4.517 -3.508 1.00 0.00 O ATOM 5 CB SER A 1 -0.669 -7.272 -3.696 1.00 0.00 C ATOM 6 OG SER A 1 0.352 -6.459 -3.134 1.00 0.00 O ATOM 0 H1 SER A 1 -0.144 -6.597 -6.493 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.714 -5.037 -6.139 1.00 0.00 H new ATOM 0 H3 SER A 1 0.521 -5.723 -5.198 1.00 0.00 H new ATOM 0 HA SER A 1 -2.018 -7.184 -5.366 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.388 -7.556 -2.927 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.241 -8.195 -4.088 1.00 0.00 H new ATOM 0 HG SER A 1 0.016 -5.546 -3.018 1.00 0.00 H new ATOM 14 N ARG A 2 -3.511 -5.398 -4.526 1.00 0.00 N ATOM 15 CA ARG A 2 -4.422 -4.383 -4.022 1.00 0.00 C ATOM 16 C ARG A 2 -5.803 -4.552 -4.644 1.00 0.00 C ATOM 17 O ARG A 2 -6.684 -3.709 -4.471 1.00 0.00 O ATOM 18 CB ARG A 2 -3.885 -2.985 -4.335 1.00 0.00 C ATOM 19 CG ARG A 2 -3.240 -2.977 -5.728 1.00 0.00 C ATOM 20 CD ARG A 2 -3.375 -1.586 -6.351 1.00 0.00 C ATOM 21 NE ARG A 2 -4.734 -1.386 -6.842 1.00 0.00 N ATOM 22 CZ ARG A 2 -4.995 -0.511 -7.808 1.00 0.00 C ATOM 23 NH1 ARG A 2 -4.028 0.190 -8.334 1.00 0.00 N ATOM 24 NH2 ARG A 2 -6.220 -0.353 -8.230 1.00 0.00 N ATOM 0 H ARG A 2 -3.949 -6.105 -5.117 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.502 -4.501 -2.941 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.695 -2.257 -4.295 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.153 -2.690 -3.583 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.188 -3.252 -5.654 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.720 -3.720 -6.366 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.131 -0.823 -5.612 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.664 -1.475 -7.170 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.498 -1.927 -6.437 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.071 0.067 -8.004 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.229 0.861 -9.075 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.976 -0.901 -7.819 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -6.422 0.318 -8.971 1.00 0.00 H new ATOM 38 N SER A 3 -5.977 -5.646 -5.366 1.00 0.00 N ATOM 39 CA SER A 3 -7.253 -5.933 -6.019 1.00 0.00 C ATOM 40 C SER A 3 -8.105 -6.847 -5.148 1.00 0.00 C ATOM 41 O SER A 3 -9.295 -7.029 -5.402 1.00 0.00 O ATOM 42 CB SER A 3 -7.010 -6.597 -7.375 1.00 0.00 C ATOM 43 OG SER A 3 -6.033 -5.855 -8.093 1.00 0.00 O ATOM 0 H SER A 3 -5.256 -6.351 -5.517 1.00 0.00 H new ATOM 0 HA SER A 3 -7.783 -4.992 -6.167 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.673 -7.624 -7.235 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.939 -6.641 -7.943 1.00 0.00 H new ATOM 0 HG SER A 3 -5.874 -6.279 -8.962 1.00 0.00 H new ATOM 49 N GLU A 4 -7.488 -7.418 -4.121 1.00 0.00 N ATOM 50 CA GLU A 4 -8.196 -8.311 -3.214 1.00 0.00 C ATOM 51 C GLU A 4 -9.000 -7.508 -2.198 1.00 0.00 C ATOM 52 O GLU A 4 -10.030 -7.966 -1.701 1.00 0.00 O ATOM 53 CB GLU A 4 -7.200 -9.215 -2.483 1.00 0.00 C ATOM 54 CG GLU A 4 -7.942 -10.400 -1.861 1.00 0.00 C ATOM 55 CD GLU A 4 -8.299 -11.417 -2.939 1.00 0.00 C ATOM 56 OE1 GLU A 4 -7.402 -11.832 -3.655 1.00 0.00 O ATOM 57 OE2 GLU A 4 -9.464 -11.766 -3.035 1.00 0.00 O ATOM 0 H GLU A 4 -6.503 -7.279 -3.896 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.879 -8.927 -3.799 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.441 -9.573 -3.178 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.682 -8.650 -1.708 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.320 -10.869 -1.099 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.847 -10.052 -1.364 1.00 0.00 H new ATOM 64 N LEU A 5 -8.524 -6.305 -1.901 1.00 0.00 N ATOM 65 CA LEU A 5 -9.196 -5.433 -0.953 1.00 0.00 C ATOM 66 C LEU A 5 -10.423 -4.811 -1.604 1.00 0.00 C ATOM 67 O LEU A 5 -11.532 -4.874 -1.072 1.00 0.00 O ATOM 68 CB LEU A 5 -8.231 -4.329 -0.528 1.00 0.00 C ATOM 69 CG LEU A 5 -8.474 -3.953 0.937 1.00 0.00 C ATOM 70 CD1 LEU A 5 -7.277 -3.164 1.461 1.00 0.00 C ATOM 71 CD2 LEU A 5 -9.736 -3.093 1.042 1.00 0.00 C ATOM 0 H LEU A 5 -7.674 -5.913 -2.305 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.509 -6.010 -0.083 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.202 -4.664 -0.660 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.365 -3.454 -1.163 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.603 -4.859 1.529 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.447 -2.895 2.503 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.377 -3.775 1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.151 -2.258 0.868 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.908 -2.826 2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.608 -2.186 0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.591 -3.654 0.665 1.00 0.00 H new ATOM 83 N ILE A 6 -10.201 -4.219 -2.766 1.00 0.00 N ATOM 84 CA ILE A 6 -11.259 -3.586 -3.518 1.00 0.00 C ATOM 85 C ILE A 6 -12.338 -4.597 -3.852 1.00 0.00 C ATOM 86 O ILE A 6 -13.494 -4.249 -4.088 1.00 0.00 O ATOM 87 CB ILE A 6 -10.673 -3.022 -4.795 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.510 -2.084 -4.462 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.747 -2.255 -5.546 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.756 -1.729 -5.745 1.00 0.00 C ATOM 0 H ILE A 6 -9.284 -4.166 -3.209 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.704 -2.787 -2.926 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.306 -3.839 -5.416 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.885 -1.178 -3.986 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.835 -2.562 -3.752 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.327 -1.848 -6.466 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.571 -2.926 -5.789 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.115 -1.440 -4.923 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.928 -1.061 -5.507 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.368 -2.639 -6.203 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.434 -1.234 -6.440 1.00 0.00 H new ATOM 102 N VAL A 7 -11.934 -5.852 -3.865 1.00 0.00 N ATOM 103 CA VAL A 7 -12.827 -6.943 -4.163 1.00 0.00 C ATOM 104 C VAL A 7 -13.787 -7.160 -3.005 1.00 0.00 C ATOM 105 O VAL A 7 -14.992 -7.333 -3.190 1.00 0.00 O ATOM 106 CB VAL A 7 -11.969 -8.186 -4.416 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.510 -9.387 -3.647 1.00 0.00 C ATOM 108 CG2 VAL A 7 -11.948 -8.491 -5.911 1.00 0.00 C ATOM 0 H VAL A 7 -10.975 -6.139 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.429 -6.726 -5.045 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.955 -7.988 -4.067 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.883 -10.257 -3.843 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.503 -9.168 -2.579 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.531 -9.595 -3.968 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.338 -9.376 -6.093 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.965 -8.673 -6.259 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.527 -7.642 -6.450 1.00 0.00 H new ATOM 118 N HIS A 8 -13.225 -7.143 -1.817 1.00 0.00 N ATOM 119 CA HIS A 8 -14.008 -7.332 -0.600 1.00 0.00 C ATOM 120 C HIS A 8 -14.802 -6.074 -0.284 1.00 0.00 C ATOM 121 O HIS A 8 -15.930 -6.138 0.202 1.00 0.00 O ATOM 122 CB HIS A 8 -13.084 -7.670 0.572 1.00 0.00 C ATOM 123 CG HIS A 8 -13.910 -8.059 1.766 1.00 0.00 C ATOM 124 ND1 HIS A 8 -13.998 -9.371 2.209 1.00 0.00 N ATOM 125 CD2 HIS A 8 -14.690 -7.322 2.622 1.00 0.00 C ATOM 126 CE1 HIS A 8 -14.805 -9.383 3.285 1.00 0.00 C ATOM 127 NE2 HIS A 8 -15.255 -8.160 3.580 1.00 0.00 N ATOM 0 H HIS A 8 -12.227 -7.000 -1.660 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.702 -8.158 -0.757 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.415 -8.486 0.298 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.457 -6.812 0.814 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -14.842 -6.255 2.562 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -15.058 -10.273 3.842 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -15.879 -7.897 4.343 1.00 0.00 H new ATOM 135 N GLN A 9 -14.196 -4.935 -0.571 1.00 0.00 N ATOM 136 CA GLN A 9 -14.820 -3.652 -0.334 1.00 0.00 C ATOM 137 C GLN A 9 -15.992 -3.439 -1.291 1.00 0.00 C ATOM 138 O GLN A 9 -16.974 -2.780 -0.947 1.00 0.00 O ATOM 139 CB GLN A 9 -13.760 -2.572 -0.551 1.00 0.00 C ATOM 140 CG GLN A 9 -13.178 -2.107 0.792 1.00 0.00 C ATOM 141 CD GLN A 9 -13.856 -0.818 1.247 1.00 0.00 C ATOM 142 OE1 GLN A 9 -13.226 0.026 1.883 1.00 0.00 O ATOM 143 NE2 GLN A 9 -15.111 -0.614 0.955 1.00 0.00 N ATOM 0 H GLN A 9 -13.261 -4.877 -0.974 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.210 -3.607 0.683 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.962 -2.960 -1.184 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.200 -1.724 -1.076 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.317 -2.884 1.544 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.104 -1.946 0.694 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -15.632 -1.314 0.428 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -15.571 0.246 1.254 1.00 0.00 H new ATOM 152 N ARG A 10 -15.882 -4.001 -2.489 1.00 0.00 N ATOM 153 CA ARG A 10 -16.935 -3.866 -3.484 1.00 0.00 C ATOM 154 C ARG A 10 -18.133 -4.724 -3.097 1.00 0.00 C ATOM 155 O ARG A 10 -19.283 -4.335 -3.303 1.00 0.00 O ATOM 156 CB ARG A 10 -16.415 -4.296 -4.861 1.00 0.00 C ATOM 157 CG ARG A 10 -15.579 -3.165 -5.480 1.00 0.00 C ATOM 158 CD ARG A 10 -16.466 -2.291 -6.373 1.00 0.00 C ATOM 159 NE ARG A 10 -17.554 -1.708 -5.592 1.00 0.00 N ATOM 160 CZ ARG A 10 -17.428 -0.523 -5.001 1.00 0.00 C ATOM 161 NH1 ARG A 10 -16.314 0.149 -5.110 1.00 0.00 N ATOM 162 NH2 ARG A 10 -18.421 -0.030 -4.311 1.00 0.00 N ATOM 0 H ARG A 10 -15.078 -4.551 -2.792 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.243 -2.821 -3.528 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.810 -5.197 -4.766 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.252 -4.542 -5.515 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.131 -2.559 -4.692 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.760 -3.584 -6.064 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.870 -1.499 -6.826 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.874 -2.889 -7.188 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.430 -2.221 -5.498 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.538 -0.234 -5.649 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.220 1.057 -4.656 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -19.292 -0.554 -4.226 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -18.325 0.879 -3.857 1.00 0.00 H new ATOM 176 N LEU A 11 -17.851 -5.892 -2.532 1.00 0.00 N ATOM 177 CA LEU A 11 -18.897 -6.804 -2.115 1.00 0.00 C ATOM 178 C LEU A 11 -19.504 -6.349 -0.791 1.00 0.00 C ATOM 179 O LEU A 11 -20.716 -6.429 -0.592 1.00 0.00 O ATOM 180 CB LEU A 11 -18.308 -8.210 -1.961 1.00 0.00 C ATOM 181 CG LEU A 11 -18.275 -8.916 -3.323 1.00 0.00 C ATOM 182 CD1 LEU A 11 -17.244 -10.045 -3.288 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.655 -9.503 -3.643 1.00 0.00 C ATOM 0 H LEU A 11 -16.904 -6.226 -2.354 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.683 -6.815 -2.870 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.301 -8.148 -1.549 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -18.905 -8.789 -1.256 1.00 0.00 H new ATOM 0 HG LEU A 11 -18.004 -8.192 -4.092 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -17.221 -10.546 -4.256 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -16.259 -9.632 -3.070 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -17.516 -10.763 -2.514 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -19.622 -10.002 -4.611 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -19.932 -10.223 -2.873 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.393 -8.702 -3.673 1.00 0.00 H new ATOM 195 N PHE A 12 -18.650 -5.874 0.112 1.00 0.00 N ATOM 196 CA PHE A 12 -19.103 -5.407 1.419 1.00 0.00 C ATOM 197 C PHE A 12 -18.567 -4.005 1.697 1.00 0.00 C ATOM 198 O PHE A 12 -17.429 -3.848 2.141 1.00 0.00 O ATOM 199 CB PHE A 12 -18.622 -6.377 2.508 1.00 0.00 C ATOM 200 CG PHE A 12 -19.764 -7.266 2.946 1.00 0.00 C ATOM 201 CD1 PHE A 12 -20.740 -6.772 3.820 1.00 0.00 C ATOM 202 CD2 PHE A 12 -19.847 -8.583 2.477 1.00 0.00 C ATOM 203 CE1 PHE A 12 -21.798 -7.595 4.225 1.00 0.00 C ATOM 204 CE2 PHE A 12 -20.905 -9.405 2.882 1.00 0.00 C ATOM 205 CZ PHE A 12 -21.881 -8.911 3.757 1.00 0.00 C ATOM 0 H PHE A 12 -17.643 -5.802 -0.037 1.00 0.00 H new ATOM 0 HA PHE A 12 -20.192 -5.370 1.423 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -17.801 -6.985 2.129 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -18.237 -5.818 3.361 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -20.677 -5.756 4.182 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -19.095 -8.964 1.803 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -22.551 -7.214 4.899 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -20.969 -10.420 2.520 1.00 0.00 H new ATOM 0 HZ PHE A 12 -22.697 -9.545 4.070 1.00 0.00 H new HETATM 215 N NH2 A 13 -19.325 -2.970 1.463 1.00 0.00 N TER 218 NH2 A 13