USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 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 2 THR OG1 : rot 180:sc= -0.852 USER MOD Set 1.2: A 5 GLN : amide:sc= -0.0194 X(o=-0.87,f=-1.1) USER MOD Single : A 7 GLN : amide:sc= -0.119 K(o=-0.12,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -7.892 -6.335 -1.768 1.00 0.00 N ATOM 19 CA THR A 2 -8.997 -5.764 -1.006 1.00 0.00 C ATOM 20 C THR A 2 -8.590 -4.437 -0.370 1.00 0.00 C ATOM 21 O THR A 2 -7.403 -4.130 -0.264 1.00 0.00 O ATOM 22 CB THR A 2 -9.456 -6.738 0.081 1.00 0.00 C ATOM 23 OG1 THR A 2 -8.592 -6.683 1.203 1.00 0.00 O ATOM 24 CG2 THR A 2 -9.510 -8.177 -0.384 1.00 0.00 C ATOM 0 HA THR A 2 -9.822 -5.583 -1.695 1.00 0.00 H new ATOM 0 HB THR A 2 -10.465 -6.420 0.342 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.904 -7.312 1.887 1.00 0.00 H new ATOM 0 HG21 THR A 2 -9.843 -8.812 0.437 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.208 -8.264 -1.217 1.00 0.00 H new ATOM 0 HG23 THR A 2 -8.518 -8.492 -0.707 1.00 0.00 H new ATOM 32 N PRO A 3 -9.574 -3.632 0.067 1.00 0.00 N ATOM 33 CA PRO A 3 -9.307 -2.336 0.698 1.00 0.00 C ATOM 34 C PRO A 3 -8.321 -2.454 1.855 1.00 0.00 C ATOM 35 O PRO A 3 -7.598 -1.508 2.166 1.00 0.00 O ATOM 36 CB PRO A 3 -10.682 -1.898 1.209 1.00 0.00 C ATOM 37 CG PRO A 3 -11.656 -2.607 0.333 1.00 0.00 C ATOM 38 CD PRO A 3 -11.017 -3.922 -0.016 1.00 0.00 C ATOM 0 HA PRO A 3 -8.853 -1.629 0.004 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.820 -2.170 2.255 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.803 -0.817 1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.605 -2.758 0.847 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -11.869 -2.026 -0.564 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.310 -4.708 0.680 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.303 -4.256 -1.013 1.00 0.00 H new ATOM 46 N ALA A 4 -8.299 -3.622 2.488 1.00 0.00 N ATOM 47 CA ALA A 4 -7.408 -3.867 3.607 1.00 0.00 C ATOM 48 C ALA A 4 -5.965 -4.023 3.139 1.00 0.00 C ATOM 49 O ALA A 4 -5.033 -3.571 3.804 1.00 0.00 O ATOM 50 CB ALA A 4 -7.853 -5.103 4.376 1.00 0.00 C ATOM 0 H ALA A 4 -8.892 -4.414 2.241 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.454 -3.003 4.271 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.176 -5.275 5.212 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.864 -4.952 4.753 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.838 -5.969 3.714 1.00 0.00 H new ATOM 56 N GLN A 5 -5.788 -4.667 1.989 1.00 0.00 N ATOM 57 CA GLN A 5 -4.459 -4.886 1.430 1.00 0.00 C ATOM 58 C GLN A 5 -3.836 -3.574 0.966 1.00 0.00 C ATOM 59 O GLN A 5 -2.706 -3.248 1.331 1.00 0.00 O ATOM 60 CB GLN A 5 -4.530 -5.871 0.261 1.00 0.00 C ATOM 61 CG GLN A 5 -5.356 -7.111 0.560 1.00 0.00 C ATOM 62 CD GLN A 5 -4.905 -7.824 1.819 1.00 0.00 C ATOM 63 OE1 GLN A 5 -3.710 -7.930 2.093 1.00 0.00 O ATOM 64 NE2 GLN A 5 -5.863 -8.317 2.595 1.00 0.00 N ATOM 0 H GLN A 5 -6.549 -5.046 1.426 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.830 -5.306 2.215 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.953 -5.363 -0.606 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.519 -6.175 -0.009 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.404 -6.829 0.663 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.292 -7.798 -0.284 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.842 -8.206 2.330 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.620 -8.806 3.456 1.00 0.00 H new ATOM 73 N ARG A 6 -4.580 -2.824 0.158 1.00 0.00 N ATOM 74 CA ARG A 6 -4.104 -1.551 -0.359 1.00 0.00 C ATOM 75 C ARG A 6 -3.730 -0.606 0.776 1.00 0.00 C ATOM 76 O ARG A 6 -2.714 0.086 0.716 1.00 0.00 O ATOM 77 CB ARG A 6 -5.177 -0.906 -1.235 1.00 0.00 C ATOM 78 CG ARG A 6 -6.537 -0.804 -0.565 1.00 0.00 C ATOM 79 CD ARG A 6 -6.718 0.536 0.133 1.00 0.00 C ATOM 80 NE ARG A 6 -7.890 1.258 -0.358 1.00 0.00 N ATOM 81 CZ ARG A 6 -7.899 1.995 -1.466 1.00 0.00 C ATOM 82 NH1 ARG A 6 -6.801 2.115 -2.203 1.00 0.00 N ATOM 83 NH2 ARG A 6 -9.009 2.616 -1.839 1.00 0.00 N ATOM 0 H ARG A 6 -5.518 -3.080 -0.152 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.213 -1.741 -0.958 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -4.847 0.093 -1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.278 -1.483 -2.154 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.321 -0.936 -1.310 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.648 -1.610 0.160 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.816 0.375 1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.827 1.146 -0.018 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.753 1.193 0.181 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.943 1.641 -1.921 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.815 2.682 -3.051 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.856 2.529 -1.277 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -9.017 3.181 -2.688 1.00 0.00 H new ATOM 97 N GLN A 7 -4.561 -0.587 1.810 1.00 0.00 N ATOM 98 CA GLN A 7 -4.329 0.270 2.969 1.00 0.00 C ATOM 99 C GLN A 7 -2.931 0.053 3.538 1.00 0.00 C ATOM 100 O GLN A 7 -2.366 0.937 4.181 1.00 0.00 O ATOM 101 CB GLN A 7 -5.378 0.001 4.048 1.00 0.00 C ATOM 102 CG GLN A 7 -5.817 1.249 4.796 1.00 0.00 C ATOM 103 CD GLN A 7 -7.285 1.219 5.172 1.00 0.00 C ATOM 104 OE1 GLN A 7 -7.938 0.178 5.085 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.814 2.363 5.591 1.00 0.00 N ATOM 0 H GLN A 7 -5.405 -1.157 1.871 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.411 1.307 2.642 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -6.251 -0.462 3.587 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.976 -0.718 4.762 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.217 1.356 5.700 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -5.622 2.126 4.178 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.236 3.202 5.648 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.798 2.403 5.856 1.00 0.00 H new ATOM 114 N ALA A 8 -2.376 -1.131 3.295 1.00 0.00 N ATOM 115 CA ALA A 8 -1.048 -1.463 3.780 1.00 0.00 C ATOM 116 C ALA A 8 -0.003 -0.539 3.169 1.00 0.00 C ATOM 117 O ALA A 8 0.804 0.061 3.879 1.00 0.00 O ATOM 118 CB ALA A 8 -0.720 -2.916 3.469 1.00 0.00 C ATOM 0 H ALA A 8 -2.829 -1.875 2.764 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.033 -1.325 4.861 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.278 -3.151 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.448 -3.565 3.955 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.755 -3.074 2.391 1.00 0.00 H new ATOM 124 N ARG A 9 -0.026 -0.431 1.845 1.00 0.00 N ATOM 125 CA ARG A 9 0.912 0.415 1.131 1.00 0.00 C ATOM 126 C ARG A 9 0.420 1.860 1.089 1.00 0.00 C ATOM 127 O ARG A 9 1.217 2.797 1.067 1.00 0.00 O ATOM 128 CB ARG A 9 1.130 -0.110 -0.292 1.00 0.00 C ATOM 129 CG ARG A 9 -0.089 0.033 -1.191 1.00 0.00 C ATOM 130 CD ARG A 9 -0.402 -1.263 -1.921 1.00 0.00 C ATOM 131 NE ARG A 9 -1.430 -1.081 -2.944 1.00 0.00 N ATOM 132 CZ ARG A 9 -1.239 -0.408 -4.076 1.00 0.00 C ATOM 133 NH1 ARG A 9 -0.061 0.147 -4.335 1.00 0.00 N ATOM 134 NH2 ARG A 9 -2.227 -0.290 -4.951 1.00 0.00 N ATOM 0 H ARG A 9 -0.689 -0.923 1.246 1.00 0.00 H new ATOM 0 HA ARG A 9 1.862 0.391 1.665 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.967 0.424 -0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.412 -1.162 -0.242 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.950 0.331 -0.593 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.085 0.827 -1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 9 0.507 -1.646 -2.385 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.734 -2.013 -1.203 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.348 -1.494 -2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.703 0.059 -3.665 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.080 0.662 -5.204 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.134 -0.715 -4.757 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.081 0.226 -5.819 1.00 0.00 H new ATOM 148 N LEU A 10 -0.899 2.028 1.079 1.00 0.00 N ATOM 149 CA LEU A 10 -1.504 3.354 1.040 1.00 0.00 C ATOM 150 C LEU A 10 -0.997 4.222 2.188 1.00 0.00 C ATOM 151 O LEU A 10 -0.995 5.450 2.097 1.00 0.00 O ATOM 152 CB LEU A 10 -3.029 3.242 1.104 1.00 0.00 C ATOM 153 CG LEU A 10 -3.789 4.211 0.197 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.667 3.788 -1.259 1.00 0.00 C ATOM 155 CD2 LEU A 10 -5.251 4.292 0.611 1.00 0.00 C ATOM 0 H LEU A 10 -1.570 1.260 1.097 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.219 3.828 0.101 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.314 2.223 0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -3.347 3.407 2.133 1.00 0.00 H new ATOM 0 HG LEU A 10 -3.346 5.201 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.214 4.489 -1.889 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.616 3.783 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.083 2.788 -1.383 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.777 4.986 -0.045 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.706 3.305 0.534 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.319 4.644 1.640 1.00 0.00 H new