USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=1 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 8 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.089) USER MOD Single : A 17 ASN :FLIP amide:sc= -0.886 F(o=-4.7!,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 59 N LEU A 5 7.134 -0.188 5.438 1.00 0.00 N ATOM 60 CA LEU A 5 8.009 0.141 6.597 1.00 0.00 C ATOM 61 C LEU A 5 9.451 -0.266 6.286 1.00 0.00 C ATOM 62 O LEU A 5 10.391 0.386 6.696 1.00 0.00 O ATOM 63 CB LEU A 5 7.528 -0.627 7.827 1.00 0.00 C ATOM 64 CG LEU A 5 7.768 0.215 9.079 1.00 0.00 C ATOM 65 CD1 LEU A 5 7.245 -0.533 10.306 1.00 0.00 C ATOM 66 CD2 LEU A 5 9.268 0.471 9.242 1.00 0.00 C ATOM 0 HA LEU A 5 7.966 1.213 6.788 1.00 0.00 H new ATOM 0 HB2 LEU A 5 6.468 -0.861 7.731 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.058 -1.576 7.907 1.00 0.00 H new ATOM 0 HG LEU A 5 7.244 1.166 8.982 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.416 0.068 11.199 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.177 -0.717 10.192 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.769 -1.484 10.403 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.440 1.072 10.135 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.791 -0.480 9.339 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.643 1.004 8.368 1.00 0.00 H new ATOM 78 N ALA A 6 9.634 -1.342 5.574 1.00 0.00 N ATOM 79 CA ALA A 6 11.016 -1.793 5.250 1.00 0.00 C ATOM 80 C ALA A 6 11.539 -1.025 4.026 1.00 0.00 C ATOM 81 O ALA A 6 12.706 -0.700 3.944 1.00 0.00 O ATOM 82 CB ALA A 6 11.002 -3.293 4.950 1.00 0.00 C ATOM 0 H ALA A 6 8.887 -1.929 5.202 1.00 0.00 H new ATOM 0 HA ALA A 6 11.670 -1.598 6.100 1.00 0.00 H new ATOM 0 HB1 ALA A 6 12.012 -3.626 4.712 1.00 0.00 H new ATOM 0 HB2 ALA A 6 10.637 -3.835 5.822 1.00 0.00 H new ATOM 0 HB3 ALA A 6 10.347 -3.488 4.101 1.00 0.00 H new ATOM 105 N ASN A 8 11.707 1.703 3.507 1.00 0.00 N ATOM 106 CA ASN A 8 12.458 2.842 4.093 1.00 0.00 C ATOM 107 C ASN A 8 13.963 2.652 3.878 1.00 0.00 C ATOM 108 O ASN A 8 14.657 3.557 3.460 1.00 0.00 O ATOM 109 CB ASN A 8 12.174 2.852 5.596 1.00 0.00 C ATOM 110 CG ASN A 8 12.206 4.284 6.127 1.00 0.00 C ATOM 111 OD1 ASN A 8 12.955 5.110 5.645 1.00 0.00 O ATOM 112 ND2 ASN A 8 11.425 4.606 7.119 1.00 0.00 N ATOM 0 HA ASN A 8 12.151 3.775 3.621 1.00 0.00 H new ATOM 0 HB2 ASN A 8 11.200 2.405 5.793 1.00 0.00 H new ATOM 0 HB3 ASN A 8 12.914 2.246 6.118 1.00 0.00 H new ATOM 0 HD21 ASN A 8 11.441 5.555 7.494 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.798 3.909 7.521 1.00 0.00 H new ATOM 119 N GLN A 9 14.475 1.487 4.170 1.00 0.00 N ATOM 120 CA GLN A 9 15.940 1.254 3.993 1.00 0.00 C ATOM 121 C GLN A 9 16.235 0.826 2.554 1.00 0.00 C ATOM 122 O GLN A 9 17.270 1.147 2.003 1.00 0.00 O ATOM 123 CB GLN A 9 16.408 0.160 4.958 1.00 0.00 C ATOM 124 CG GLN A 9 15.650 -1.138 4.676 1.00 0.00 C ATOM 125 CD GLN A 9 16.284 -2.283 5.467 1.00 0.00 C ATOM 126 OE1 GLN A 9 17.463 -2.549 5.334 1.00 0.00 O ATOM 127 NE2 GLN A 9 15.548 -2.979 6.290 1.00 0.00 N ATOM 0 H GLN A 9 13.946 0.689 4.522 1.00 0.00 H new ATOM 0 HA GLN A 9 16.473 2.181 4.205 1.00 0.00 H new ATOM 0 HB2 GLN A 9 17.480 -0.002 4.846 1.00 0.00 H new ATOM 0 HB3 GLN A 9 16.239 0.474 5.988 1.00 0.00 H new ATOM 0 HG2 GLN A 9 14.602 -1.027 4.954 1.00 0.00 H new ATOM 0 HG3 GLN A 9 15.675 -1.361 3.609 1.00 0.00 H new ATOM 0 HE21 GLN A 9 14.559 -2.757 6.402 1.00 0.00 H new ATOM 0 HE22 GLN A 9 15.962 -3.745 6.821 1.00 0.00 H new ATOM 153 N PHE A 11 15.008 1.927 0.075 1.00 0.00 N ATOM 154 CA PHE A 11 14.901 3.141 -0.768 1.00 0.00 C ATOM 155 C PHE A 11 16.215 3.926 -0.738 1.00 0.00 C ATOM 156 O PHE A 11 16.555 4.622 -1.674 1.00 0.00 O ATOM 157 CB PHE A 11 13.784 3.998 -0.203 1.00 0.00 C ATOM 158 CG PHE A 11 13.660 5.268 -1.009 1.00 0.00 C ATOM 159 CD1 PHE A 11 13.301 5.206 -2.360 1.00 0.00 C ATOM 160 CD2 PHE A 11 13.908 6.508 -0.407 1.00 0.00 C ATOM 161 CE1 PHE A 11 13.191 6.383 -3.110 1.00 0.00 C ATOM 162 CE2 PHE A 11 13.796 7.684 -1.156 1.00 0.00 C ATOM 163 CZ PHE A 11 13.438 7.622 -2.508 1.00 0.00 C ATOM 0 HA PHE A 11 14.692 2.863 -1.801 1.00 0.00 H new ATOM 0 HB2 PHE A 11 12.843 3.448 -0.226 1.00 0.00 H new ATOM 0 HB3 PHE A 11 13.988 4.237 0.841 1.00 0.00 H new ATOM 0 HD1 PHE A 11 13.109 4.250 -2.824 1.00 0.00 H new ATOM 0 HD2 PHE A 11 14.186 6.556 0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.916 6.335 -4.153 1.00 0.00 H new ATOM 0 HE2 PHE A 11 13.986 8.640 -0.691 1.00 0.00 H new ATOM 0 HZ PHE A 11 13.352 8.530 -3.086 1.00 0.00 H new ATOM 173 N ALA A 12 16.950 3.832 0.335 1.00 0.00 N ATOM 174 CA ALA A 12 18.233 4.586 0.430 1.00 0.00 C ATOM 175 C ALA A 12 19.338 3.850 -0.331 1.00 0.00 C ATOM 176 O ALA A 12 20.192 4.461 -0.942 1.00 0.00 O ATOM 177 CB ALA A 12 18.632 4.719 1.900 1.00 0.00 C ATOM 0 H ALA A 12 16.718 3.266 1.151 1.00 0.00 H new ATOM 0 HA ALA A 12 18.098 5.574 -0.010 1.00 0.00 H new ATOM 0 HB1 ALA A 12 19.570 5.270 1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 12 17.853 5.255 2.442 1.00 0.00 H new ATOM 0 HB3 ALA A 12 18.759 3.727 2.334 1.00 0.00 H new ATOM 183 N ARG A 13 19.340 2.545 -0.295 1.00 0.00 N ATOM 184 CA ARG A 13 20.405 1.785 -1.014 1.00 0.00 C ATOM 185 C ARG A 13 19.998 1.572 -2.473 1.00 0.00 C ATOM 186 O ARG A 13 20.832 1.382 -3.335 1.00 0.00 O ATOM 187 CB ARG A 13 20.612 0.428 -0.334 1.00 0.00 C ATOM 188 CG ARG A 13 22.090 0.250 0.020 1.00 0.00 C ATOM 189 CD ARG A 13 22.913 0.101 -1.263 1.00 0.00 C ATOM 190 NE ARG A 13 24.352 -0.065 -0.915 1.00 0.00 N ATOM 191 CZ ARG A 13 24.755 -1.141 -0.297 1.00 0.00 C ATOM 192 NH1 ARG A 13 24.702 -1.206 1.005 1.00 0.00 N1+ ATOM 193 NH2 ARG A 13 25.217 -2.152 -0.981 1.00 0.00 N ATOM 0 H ARG A 13 18.654 1.974 0.198 1.00 0.00 H new ATOM 0 HA ARG A 13 21.335 2.353 -0.983 1.00 0.00 H new ATOM 0 HB2 ARG A 13 20.002 0.365 0.567 1.00 0.00 H new ATOM 0 HB3 ARG A 13 20.287 -0.375 -0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 13 22.443 1.108 0.592 1.00 0.00 H new ATOM 0 HG3 ARG A 13 22.220 -0.629 0.651 1.00 0.00 H new ATOM 0 HD2 ARG A 13 22.564 -0.760 -1.833 1.00 0.00 H new ATOM 0 HD3 ARG A 13 22.780 0.978 -1.897 1.00 0.00 H new ATOM 0 HE ARG A 13 25.023 0.663 -1.160 1.00 0.00 H new ATOM 0 HH11 ARG A 13 24.345 -0.415 1.541 1.00 0.00 H new ATOM 0 HH12 ARG A 13 25.017 -2.048 1.487 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.263 -2.101 -1.999 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.532 -2.993 -0.498 1.00 0.00 H new ATOM 224 N LEU A 15 19.222 3.582 -4.638 1.00 0.00 N ATOM 225 CA LEU A 15 19.942 4.569 -5.492 1.00 0.00 C ATOM 226 C LEU A 15 21.210 3.924 -6.051 1.00 0.00 C ATOM 227 O LEU A 15 21.637 4.219 -7.150 1.00 0.00 O ATOM 228 CB LEU A 15 20.316 5.792 -4.649 1.00 0.00 C ATOM 229 CG LEU A 15 21.320 5.386 -3.562 1.00 0.00 C ATOM 230 CD1 LEU A 15 22.740 5.350 -4.141 1.00 0.00 C ATOM 231 CD2 LEU A 15 21.264 6.403 -2.420 1.00 0.00 C ATOM 0 HA LEU A 15 19.300 4.880 -6.316 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.747 6.565 -5.285 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.423 6.217 -4.191 1.00 0.00 H new ATOM 0 HG LEU A 15 21.063 4.394 -3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.444 5.061 -3.361 1.00 0.00 H new ATOM 0 HD12 LEU A 15 22.783 4.626 -4.955 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.004 6.338 -4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.976 6.119 -1.645 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.518 7.392 -2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.258 6.423 -2.000 1.00 0.00 H new ATOM 243 N ALA A 16 21.818 3.049 -5.299 1.00 0.00 N ATOM 244 CA ALA A 16 23.062 2.385 -5.778 1.00 0.00 C ATOM 245 C ALA A 16 22.886 1.945 -7.233 1.00 0.00 C ATOM 246 O ALA A 16 23.844 1.669 -7.928 1.00 0.00 O ATOM 247 CB ALA A 16 23.350 1.162 -4.907 1.00 0.00 C ATOM 0 H ALA A 16 21.506 2.765 -4.371 1.00 0.00 H new ATOM 0 HA ALA A 16 23.894 3.086 -5.713 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.260 0.674 -5.255 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.480 1.475 -3.871 1.00 0.00 H new ATOM 0 HB3 ALA A 16 22.516 0.464 -4.973 1.00 0.00 H new ATOM 253 N ASN A 17 21.670 1.874 -7.700 1.00 0.00 N ATOM 254 CA ASN A 17 21.440 1.447 -9.109 1.00 0.00 C ATOM 255 C ASN A 17 20.799 2.594 -9.895 1.00 0.00 C ATOM 256 O ASN A 17 19.729 2.448 -10.450 1.00 0.00 O ATOM 257 CB ASN A 17 20.507 0.233 -9.126 1.00 0.00 C ATOM 258 CG ASN A 17 21.143 -0.914 -8.338 1.00 0.00 C ATOM 259 OD1 ASN A 17 22.341 -0.766 -7.841 1.00 0.00 O flip ATOM 260 ND2 ASN A 17 20.544 -1.958 -8.174 1.00 0.00 N flip ATOM 0 H ASN A 17 20.827 2.093 -7.168 1.00 0.00 H new ATOM 0 HA ASN A 17 22.392 1.182 -9.568 1.00 0.00 H new ATOM 0 HB2 ASN A 17 19.543 0.496 -8.690 1.00 0.00 H new ATOM 0 HB3 ASN A 17 20.318 -0.079 -10.153 1.00 0.00 H new ATOM 0 HD21 ASN A 17 19.608 -2.075 -8.562 1.00 0.00 H new ATOM 0 HD22 ASN A 17 20.977 -2.717 -7.649 1.00 0.00 H new