USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -31:sc= 0.0869 USER MOD Single : A 8 HIS : no HD1:sc= -0.83 X(o=-0.83,f=-0.4) USER MOD Single : A 9 GLN : amide:sc= -0.179 K(o=-0.18,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.879 -4.062 -5.884 1.00 0.00 N ATOM 2 CA SER A 1 -1.219 -5.172 -4.951 1.00 0.00 C ATOM 3 C SER A 1 -2.278 -4.697 -3.964 1.00 0.00 C ATOM 4 O SER A 1 -1.958 -4.126 -2.921 1.00 0.00 O ATOM 5 CB SER A 1 0.040 -5.604 -4.198 1.00 0.00 C ATOM 6 OG SER A 1 -0.195 -6.858 -3.571 1.00 0.00 O ATOM 0 H1 SER A 1 -0.156 -4.385 -6.559 1.00 0.00 H new ATOM 0 H2 SER A 1 -1.732 -3.771 -6.403 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.511 -3.254 -5.343 1.00 0.00 H new ATOM 0 HA SER A 1 -1.609 -6.020 -5.514 1.00 0.00 H new ATOM 0 HB2 SER A 1 0.881 -5.681 -4.887 1.00 0.00 H new ATOM 0 HB3 SER A 1 0.306 -4.855 -3.452 1.00 0.00 H new ATOM 0 HG SER A 1 0.611 -7.139 -3.089 1.00 0.00 H new ATOM 14 N ARG A 2 -3.542 -4.942 -4.299 1.00 0.00 N ATOM 15 CA ARG A 2 -4.645 -4.545 -3.439 1.00 0.00 C ATOM 16 C ARG A 2 -5.978 -4.844 -4.111 1.00 0.00 C ATOM 17 O ARG A 2 -7.037 -4.439 -3.630 1.00 0.00 O ATOM 18 CB ARG A 2 -4.559 -3.051 -3.119 1.00 0.00 C ATOM 19 CG ARG A 2 -4.176 -2.273 -4.382 1.00 0.00 C ATOM 20 CD ARG A 2 -4.629 -0.816 -4.246 1.00 0.00 C ATOM 21 NE ARG A 2 -4.571 -0.398 -2.850 1.00 0.00 N ATOM 22 CZ ARG A 2 -5.193 0.700 -2.435 1.00 0.00 C ATOM 23 NH1 ARG A 2 -5.867 1.429 -3.283 1.00 0.00 N ATOM 24 NH2 ARG A 2 -5.130 1.051 -1.179 1.00 0.00 N ATOM 0 H ARG A 2 -3.824 -5.413 -5.159 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.577 -5.115 -2.512 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.516 -2.695 -2.738 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.820 -2.879 -2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.098 -2.316 -4.535 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.640 -2.729 -5.257 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.993 -0.172 -4.853 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.646 -0.707 -4.624 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.044 -0.959 -2.181 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.916 1.155 -4.264 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.344 2.272 -2.964 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.603 0.482 -0.516 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.608 1.894 -0.861 1.00 0.00 H new ATOM 38 N SER A 3 -5.913 -5.557 -5.223 1.00 0.00 N ATOM 39 CA SER A 3 -7.116 -5.914 -5.964 1.00 0.00 C ATOM 40 C SER A 3 -7.993 -6.844 -5.138 1.00 0.00 C ATOM 41 O SER A 3 -9.163 -7.054 -5.454 1.00 0.00 O ATOM 42 CB SER A 3 -6.739 -6.595 -7.280 1.00 0.00 C ATOM 43 OG SER A 3 -7.881 -6.648 -8.126 1.00 0.00 O ATOM 0 H SER A 3 -5.044 -5.900 -5.633 1.00 0.00 H new ATOM 0 HA SER A 3 -7.673 -5.002 -6.178 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.935 -6.046 -7.770 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.367 -7.602 -7.088 1.00 0.00 H new ATOM 0 HG SER A 3 -8.691 -6.715 -7.578 1.00 0.00 H new ATOM 49 N GLU A 4 -7.419 -7.395 -4.075 1.00 0.00 N ATOM 50 CA GLU A 4 -8.151 -8.297 -3.200 1.00 0.00 C ATOM 51 C GLU A 4 -8.970 -7.502 -2.189 1.00 0.00 C ATOM 52 O GLU A 4 -10.001 -7.968 -1.703 1.00 0.00 O ATOM 53 CB GLU A 4 -7.177 -9.218 -2.462 1.00 0.00 C ATOM 54 CG GLU A 4 -6.440 -10.097 -3.474 1.00 0.00 C ATOM 55 CD GLU A 4 -5.656 -11.185 -2.746 1.00 0.00 C ATOM 56 OE1 GLU A 4 -4.705 -10.845 -2.063 1.00 0.00 O ATOM 57 OE2 GLU A 4 -6.019 -12.342 -2.882 1.00 0.00 O ATOM 0 H GLU A 4 -6.450 -7.232 -3.800 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.825 -8.901 -3.808 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.462 -8.626 -1.890 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.718 -9.841 -1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.153 -10.550 -4.162 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.763 -9.488 -4.072 1.00 0.00 H new ATOM 64 N LEU A 5 -8.504 -6.296 -1.886 1.00 0.00 N ATOM 65 CA LEU A 5 -9.191 -5.429 -0.945 1.00 0.00 C ATOM 66 C LEU A 5 -10.402 -4.798 -1.614 1.00 0.00 C ATOM 67 O LEU A 5 -11.520 -4.857 -1.102 1.00 0.00 O ATOM 68 CB LEU A 5 -8.230 -4.335 -0.489 1.00 0.00 C ATOM 69 CG LEU A 5 -8.484 -3.994 0.981 1.00 0.00 C ATOM 70 CD1 LEU A 5 -7.334 -3.144 1.507 1.00 0.00 C ATOM 71 CD2 LEU A 5 -9.795 -3.216 1.106 1.00 0.00 C ATOM 0 H LEU A 5 -7.652 -5.899 -2.281 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.525 -6.011 -0.086 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.200 -4.666 -0.621 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.360 -3.445 -1.105 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.553 -4.913 1.563 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.512 -2.899 2.554 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.400 -3.700 1.418 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.266 -2.224 0.926 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.976 -2.973 2.153 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.728 -2.295 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.617 -3.824 0.728 1.00 0.00 H new ATOM 83 N ILE A 6 -10.156 -4.201 -2.771 1.00 0.00 N ATOM 84 CA ILE A 6 -11.198 -3.559 -3.539 1.00 0.00 C ATOM 85 C ILE A 6 -12.273 -4.562 -3.903 1.00 0.00 C ATOM 86 O ILE A 6 -13.426 -4.207 -4.149 1.00 0.00 O ATOM 87 CB ILE A 6 -10.584 -2.982 -4.798 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.448 -2.026 -4.427 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.649 -2.233 -5.579 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.700 -1.605 -5.693 1.00 0.00 C ATOM 0 H ILE A 6 -9.231 -4.151 -3.197 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.654 -2.765 -2.948 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.184 -3.790 -5.411 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.848 -1.148 -3.920 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.763 -2.511 -3.732 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.210 -1.817 -6.486 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.453 -2.918 -5.847 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.049 -1.426 -4.966 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.891 -0.924 -5.428 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.286 -2.487 -6.182 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.389 -1.103 -6.373 1.00 0.00 H new ATOM 102 N VAL A 7 -11.873 -5.817 -3.934 1.00 0.00 N ATOM 103 CA VAL A 7 -12.765 -6.900 -4.265 1.00 0.00 C ATOM 104 C VAL A 7 -13.705 -7.181 -3.104 1.00 0.00 C ATOM 105 O VAL A 7 -14.906 -7.369 -3.283 1.00 0.00 O ATOM 106 CB VAL A 7 -11.901 -8.124 -4.586 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.442 -9.367 -3.891 1.00 0.00 C ATOM 108 CG2 VAL A 7 -11.871 -8.340 -6.096 1.00 0.00 C ATOM 0 H VAL A 7 -10.918 -6.111 -3.729 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.384 -6.645 -5.125 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.889 -7.946 -4.222 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.812 -10.223 -4.134 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.441 -9.210 -2.812 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.460 -9.559 -4.229 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.257 -9.210 -6.327 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.885 -8.505 -6.460 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.450 -7.460 -6.581 1.00 0.00 H new ATOM 118 N HIS A 8 -13.133 -7.205 -1.924 1.00 0.00 N ATOM 119 CA HIS A 8 -13.904 -7.458 -0.711 1.00 0.00 C ATOM 120 C HIS A 8 -14.713 -6.224 -0.337 1.00 0.00 C ATOM 121 O HIS A 8 -15.769 -6.318 0.289 1.00 0.00 O ATOM 122 CB HIS A 8 -12.965 -7.829 0.440 1.00 0.00 C ATOM 123 CG HIS A 8 -13.765 -8.400 1.578 1.00 0.00 C ATOM 124 ND1 HIS A 8 -13.976 -7.701 2.757 1.00 0.00 N ATOM 125 CD2 HIS A 8 -14.409 -9.603 1.736 1.00 0.00 C ATOM 126 CE1 HIS A 8 -14.719 -8.480 3.563 1.00 0.00 C ATOM 127 NE2 HIS A 8 -15.011 -9.650 2.990 1.00 0.00 N ATOM 0 H HIS A 8 -12.136 -7.053 -1.769 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.586 -8.287 -0.897 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.226 -8.555 0.101 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.416 -6.948 0.774 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -14.443 -10.392 0.999 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -15.040 -8.194 4.554 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -15.558 -10.414 3.386 1.00 0.00 H new ATOM 135 N GLN A 9 -14.199 -5.069 -0.728 1.00 0.00 N ATOM 136 CA GLN A 9 -14.840 -3.803 -0.451 1.00 0.00 C ATOM 137 C GLN A 9 -16.046 -3.586 -1.366 1.00 0.00 C ATOM 138 O GLN A 9 -17.017 -2.933 -0.982 1.00 0.00 O ATOM 139 CB GLN A 9 -13.803 -2.706 -0.685 1.00 0.00 C ATOM 140 CG GLN A 9 -13.149 -2.292 0.639 1.00 0.00 C ATOM 141 CD GLN A 9 -13.811 -1.031 1.189 1.00 0.00 C ATOM 142 OE1 GLN A 9 -14.129 -0.115 0.432 1.00 0.00 O ATOM 143 NE2 GLN A 9 -14.037 -0.929 2.471 1.00 0.00 N ATOM 0 H GLN A 9 -13.324 -4.988 -1.247 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.203 -3.786 0.576 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -13.040 -3.061 -1.379 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.278 -1.841 -1.148 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.236 -3.102 1.364 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.085 -2.114 0.486 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -13.773 -1.689 3.098 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -14.478 -0.089 2.846 1.00 0.00 H new ATOM 152 N ARG A 10 -15.972 -4.125 -2.577 1.00 0.00 N ATOM 153 CA ARG A 10 -17.057 -3.974 -3.536 1.00 0.00 C ATOM 154 C ARG A 10 -18.276 -4.773 -3.087 1.00 0.00 C ATOM 155 O ARG A 10 -19.404 -4.486 -3.487 1.00 0.00 O ATOM 156 CB ARG A 10 -16.595 -4.427 -4.934 1.00 0.00 C ATOM 157 CG ARG A 10 -16.721 -5.954 -5.089 1.00 0.00 C ATOM 158 CD ARG A 10 -18.005 -6.295 -5.851 1.00 0.00 C ATOM 159 NE ARG A 10 -18.138 -7.740 -5.992 1.00 0.00 N ATOM 160 CZ ARG A 10 -19.201 -8.279 -6.578 1.00 0.00 C ATOM 161 NH1 ARG A 10 -20.149 -7.511 -7.041 1.00 0.00 N ATOM 162 NH2 ARG A 10 -19.297 -9.576 -6.690 1.00 0.00 N ATOM 0 H ARG A 10 -15.177 -4.667 -2.916 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.338 -2.922 -3.588 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.193 -3.930 -5.697 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -15.560 -4.126 -5.094 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.856 -6.347 -5.623 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.733 -6.428 -4.108 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.869 -5.893 -5.321 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.988 -5.826 -6.835 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.401 -8.348 -5.634 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -20.073 -6.498 -6.953 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -20.966 -7.924 -7.491 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.556 -10.175 -6.327 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -20.113 -9.990 -7.140 1.00 0.00 H new ATOM 176 N LEU A 11 -18.034 -5.778 -2.254 1.00 0.00 N ATOM 177 CA LEU A 11 -19.101 -6.619 -1.752 1.00 0.00 C ATOM 178 C LEU A 11 -19.849 -5.914 -0.623 1.00 0.00 C ATOM 179 O LEU A 11 -21.075 -5.972 -0.545 1.00 0.00 O ATOM 180 CB LEU A 11 -18.509 -7.935 -1.241 1.00 0.00 C ATOM 181 CG LEU A 11 -18.312 -8.910 -2.411 1.00 0.00 C ATOM 182 CD1 LEU A 11 -17.209 -9.913 -2.064 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.617 -9.670 -2.678 1.00 0.00 C ATOM 0 H LEU A 11 -17.105 -6.027 -1.914 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.805 -6.822 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.555 -7.747 -0.748 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -19.171 -8.376 -0.496 1.00 0.00 H new ATOM 0 HG LEU A 11 -18.030 -8.347 -3.300 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -17.071 -10.604 -2.896 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -16.277 -9.379 -1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -17.492 -10.471 -1.172 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -19.472 -10.361 -3.509 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -19.901 -10.229 -1.787 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.406 -8.961 -2.929 1.00 0.00 H new ATOM 195 N PHE A 12 -19.097 -5.250 0.250 1.00 0.00 N ATOM 196 CA PHE A 12 -19.692 -4.536 1.371 1.00 0.00 C ATOM 197 C PHE A 12 -20.215 -3.176 0.921 1.00 0.00 C ATOM 198 O PHE A 12 -21.149 -2.637 1.515 1.00 0.00 O ATOM 199 CB PHE A 12 -18.648 -4.351 2.476 1.00 0.00 C ATOM 200 CG PHE A 12 -18.547 -5.615 3.298 1.00 0.00 C ATOM 201 CD1 PHE A 12 -17.954 -6.759 2.753 1.00 0.00 C ATOM 202 CD2 PHE A 12 -19.047 -5.642 4.606 1.00 0.00 C ATOM 203 CE1 PHE A 12 -17.861 -7.931 3.514 1.00 0.00 C ATOM 204 CE2 PHE A 12 -18.955 -6.814 5.367 1.00 0.00 C ATOM 205 CZ PHE A 12 -18.361 -7.958 4.820 1.00 0.00 C ATOM 0 H PHE A 12 -18.080 -5.192 0.202 1.00 0.00 H new ATOM 0 HA PHE A 12 -20.528 -5.120 1.755 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -17.679 -4.112 2.038 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -18.925 -3.512 3.114 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -17.568 -6.738 1.745 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -19.504 -4.759 5.028 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.403 -8.814 3.093 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -19.342 -6.835 6.375 1.00 0.00 H new ATOM 0 HZ PHE A 12 -18.289 -8.862 5.407 1.00 0.00 H new HETATM 215 N NH2 A 13 -19.665 -2.583 -0.104 1.00 0.00 N TER 218 NH2 A 13