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 Single : A 2 THR OG1 : rot 180:sc= -0.98 USER MOD Single : A 5 GLN : amide:sc= -0.248 K(o=-0.25,f=-1.7!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.00092) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -8.503 -7.379 -1.722 1.00 0.00 N ATOM 19 CA THR A 2 -9.200 -6.774 -0.594 1.00 0.00 C ATOM 20 C THR A 2 -8.707 -5.348 -0.351 1.00 0.00 C ATOM 21 O THR A 2 -7.525 -5.054 -0.530 1.00 0.00 O ATOM 22 CB THR A 2 -9.005 -7.623 0.664 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.810 -7.143 1.726 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.572 -7.658 1.151 1.00 0.00 C ATOM 0 HA THR A 2 -10.263 -6.732 -0.831 1.00 0.00 H new ATOM 0 HB THR A 2 -9.296 -8.633 0.375 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.671 -7.701 2.520 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.507 -8.277 2.045 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.933 -8.076 0.373 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.243 -6.646 1.386 1.00 0.00 H new ATOM 32 N PRO A 3 -9.611 -4.439 0.057 1.00 0.00 N ATOM 33 CA PRO A 3 -9.259 -3.037 0.320 1.00 0.00 C ATOM 34 C PRO A 3 -8.248 -2.893 1.453 1.00 0.00 C ATOM 35 O PRO A 3 -7.389 -2.012 1.423 1.00 0.00 O ATOM 36 CB PRO A 3 -10.594 -2.392 0.708 1.00 0.00 C ATOM 37 CG PRO A 3 -11.467 -3.525 1.126 1.00 0.00 C ATOM 38 CD PRO A 3 -11.041 -4.701 0.293 1.00 0.00 C ATOM 0 HA PRO A 3 -8.785 -2.572 -0.545 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.464 -1.675 1.518 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.028 -1.849 -0.132 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.351 -3.736 2.189 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.518 -3.290 0.961 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.198 -5.644 0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.600 -4.758 -0.641 1.00 0.00 H new ATOM 46 N ALA A 4 -8.356 -3.763 2.452 1.00 0.00 N ATOM 47 CA ALA A 4 -7.455 -3.733 3.595 1.00 0.00 C ATOM 48 C ALA A 4 -5.998 -3.796 3.148 1.00 0.00 C ATOM 49 O ALA A 4 -5.107 -3.279 3.823 1.00 0.00 O ATOM 50 CB ALA A 4 -7.767 -4.881 4.543 1.00 0.00 C ATOM 0 H ALA A 4 -9.061 -4.499 2.492 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.606 -2.790 4.120 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.086 -4.846 5.393 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.794 -4.792 4.897 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.645 -5.829 4.019 1.00 0.00 H new ATOM 56 N GLN A 5 -5.763 -4.433 2.006 1.00 0.00 N ATOM 57 CA GLN A 5 -4.416 -4.564 1.466 1.00 0.00 C ATOM 58 C GLN A 5 -3.905 -3.223 0.947 1.00 0.00 C ATOM 59 O GLN A 5 -2.725 -2.901 1.087 1.00 0.00 O ATOM 60 CB GLN A 5 -4.393 -5.601 0.341 1.00 0.00 C ATOM 61 CG GLN A 5 -4.317 -7.036 0.837 1.00 0.00 C ATOM 62 CD GLN A 5 -3.057 -7.746 0.384 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.444 -7.372 -0.615 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.663 -8.779 1.121 1.00 0.00 N ATOM 0 H GLN A 5 -6.489 -4.867 1.436 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.760 -4.896 2.271 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.289 -5.483 -0.269 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.539 -5.403 -0.306 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.361 -7.042 1.926 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.187 -7.586 0.480 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.202 -9.055 1.942 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.822 -9.296 0.866 1.00 0.00 H new ATOM 73 N ARG A 6 -4.801 -2.447 0.348 1.00 0.00 N ATOM 74 CA ARG A 6 -4.447 -1.143 -0.192 1.00 0.00 C ATOM 75 C ARG A 6 -3.898 -0.233 0.900 1.00 0.00 C ATOM 76 O ARG A 6 -2.900 0.461 0.703 1.00 0.00 O ATOM 77 CB ARG A 6 -5.665 -0.492 -0.848 1.00 0.00 C ATOM 78 CG ARG A 6 -5.322 0.378 -2.046 1.00 0.00 C ATOM 79 CD ARG A 6 -4.666 1.682 -1.620 1.00 0.00 C ATOM 80 NE ARG A 6 -3.237 1.700 -1.924 1.00 0.00 N ATOM 81 CZ ARG A 6 -2.515 2.813 -2.029 1.00 0.00 C ATOM 82 NH1 ARG A 6 -3.081 4.000 -1.852 1.00 0.00 N ATOM 83 NH2 ARG A 6 -1.221 2.739 -2.312 1.00 0.00 N ATOM 0 H ARG A 6 -5.781 -2.701 0.225 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.671 -1.288 -0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.357 -1.273 -1.163 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.185 0.115 -0.107 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.653 -0.166 -2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.229 0.594 -2.612 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.155 2.516 -2.125 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.811 1.828 -0.550 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.765 0.807 -2.064 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.075 4.063 -1.634 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.522 4.849 -1.934 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.780 1.829 -2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.667 3.592 -2.393 1.00 0.00 H new ATOM 97 N GLN A 7 -4.560 -0.243 2.051 1.00 0.00 N ATOM 98 CA GLN A 7 -4.146 0.581 3.180 1.00 0.00 C ATOM 99 C GLN A 7 -2.719 0.248 3.609 1.00 0.00 C ATOM 100 O GLN A 7 -1.975 1.122 4.055 1.00 0.00 O ATOM 101 CB GLN A 7 -5.102 0.384 4.359 1.00 0.00 C ATOM 102 CG GLN A 7 -6.521 0.849 4.073 1.00 0.00 C ATOM 103 CD GLN A 7 -6.832 2.191 4.707 1.00 0.00 C ATOM 104 OE1 GLN A 7 -6.253 3.213 4.340 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.752 2.194 5.665 1.00 0.00 N ATOM 0 H GLN A 7 -5.387 -0.814 2.227 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.176 1.624 2.864 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.121 -0.672 4.628 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.718 0.926 5.223 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.667 0.918 2.995 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.225 0.104 4.443 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.207 1.323 5.938 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.003 3.067 6.128 1.00 0.00 H new ATOM 114 N ALA A 8 -2.344 -1.020 3.472 1.00 0.00 N ATOM 115 CA ALA A 8 -1.012 -1.466 3.846 1.00 0.00 C ATOM 116 C ALA A 8 0.055 -0.749 3.027 1.00 0.00 C ATOM 117 O ALA A 8 1.054 -0.276 3.568 1.00 0.00 O ATOM 118 CB ALA A 8 -0.891 -2.972 3.674 1.00 0.00 C ATOM 0 H ALA A 8 -2.947 -1.756 3.104 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.854 -1.219 4.896 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.112 -3.291 3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.624 -3.471 4.308 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.074 -3.235 2.632 1.00 0.00 H new ATOM 124 N ARG A 9 -0.167 -0.673 1.720 1.00 0.00 N ATOM 125 CA ARG A 9 0.770 -0.015 0.820 1.00 0.00 C ATOM 126 C ARG A 9 0.967 1.445 1.216 1.00 0.00 C ATOM 127 O ARG A 9 2.081 1.966 1.181 1.00 0.00 O ATOM 128 CB ARG A 9 0.275 -0.102 -0.624 1.00 0.00 C ATOM 129 CG ARG A 9 -0.262 -1.472 -1.004 1.00 0.00 C ATOM 130 CD ARG A 9 -0.074 -1.754 -2.486 1.00 0.00 C ATOM 131 NE ARG A 9 -1.009 -2.764 -2.974 1.00 0.00 N ATOM 132 CZ ARG A 9 -0.834 -3.455 -4.099 1.00 0.00 C ATOM 133 NH1 ARG A 9 0.237 -3.246 -4.856 1.00 0.00 N ATOM 134 NH2 ARG A 9 -1.734 -4.356 -4.470 1.00 0.00 N ATOM 0 H ARG A 9 -0.991 -1.060 1.260 1.00 0.00 H new ATOM 0 HA ARG A 9 1.729 -0.528 0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.509 0.640 -0.776 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.094 0.157 -1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.247 -2.238 -0.420 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.321 -1.531 -0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.210 -0.832 -3.051 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.948 -2.089 -2.664 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.845 -2.951 -2.421 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.931 -2.553 -4.577 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.365 -3.779 -5.716 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.560 -4.519 -3.894 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.600 -4.885 -5.332 1.00 0.00 H new ATOM 148 N LEU A 10 -0.128 2.099 1.592 1.00 0.00 N ATOM 149 CA LEU A 10 -0.088 3.497 1.994 1.00 0.00 C ATOM 150 C LEU A 10 0.835 3.707 3.194 1.00 0.00 C ATOM 151 O LEU A 10 1.267 4.827 3.465 1.00 0.00 O ATOM 152 CB LEU A 10 -1.498 3.990 2.328 1.00 0.00 C ATOM 153 CG LEU A 10 -2.432 4.134 1.126 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.834 3.657 1.476 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.463 5.578 0.645 1.00 0.00 C ATOM 0 H LEU A 10 -1.057 1.679 1.626 1.00 0.00 H new ATOM 0 HA LEU A 10 0.308 4.073 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.950 3.299 3.040 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.421 4.956 2.827 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.050 3.510 0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.483 3.768 0.608 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.798 2.608 1.771 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.226 4.253 2.300 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.133 5.662 -0.211 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.819 6.222 1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.459 5.885 0.352 1.00 0.00 H new