USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 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= -1.04 USER MOD Single : A 5 GLN : amide:sc= -0.179 K(o=-0.18,f=-1.2!) USER MOD Single : A 7 GLN :FLIP amide:sc= -0.915 F(o=-2.3,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -6.627 -6.468 -2.422 1.00 0.00 N ATOM 19 CA THR A 2 -7.857 -6.198 -1.686 1.00 0.00 C ATOM 20 C THR A 2 -7.768 -4.865 -0.949 1.00 0.00 C ATOM 21 O THR A 2 -6.685 -4.439 -0.548 1.00 0.00 O ATOM 22 CB THR A 2 -8.139 -7.327 -0.691 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.115 -6.928 0.256 1.00 0.00 O ATOM 24 CG2 THR A 2 -6.912 -7.771 0.075 1.00 0.00 C ATOM 0 HA THR A 2 -8.676 -6.142 -2.403 1.00 0.00 H new ATOM 0 HB THR A 2 -8.492 -8.163 -1.295 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.283 -7.663 0.882 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.182 -8.573 0.762 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.157 -8.131 -0.624 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.511 -6.929 0.640 1.00 0.00 H new ATOM 32 N PRO A 3 -8.912 -4.185 -0.758 1.00 0.00 N ATOM 33 CA PRO A 3 -8.960 -2.895 -0.063 1.00 0.00 C ATOM 34 C PRO A 3 -8.273 -2.948 1.297 1.00 0.00 C ATOM 35 O PRO A 3 -7.594 -2.003 1.698 1.00 0.00 O ATOM 36 CB PRO A 3 -10.462 -2.615 0.102 1.00 0.00 C ATOM 37 CG PRO A 3 -11.151 -3.896 -0.239 1.00 0.00 C ATOM 38 CD PRO A 3 -10.246 -4.614 -1.196 1.00 0.00 C ATOM 0 HA PRO A 3 -8.436 -2.118 -0.620 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.693 -2.305 1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.785 -1.809 -0.557 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.326 -4.494 0.655 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.125 -3.706 -0.691 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.365 -5.696 -1.133 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -10.443 -4.332 -2.230 1.00 0.00 H new ATOM 46 N ALA A 4 -8.452 -4.062 2.003 1.00 0.00 N ATOM 47 CA ALA A 4 -7.850 -4.240 3.315 1.00 0.00 C ATOM 48 C ALA A 4 -6.334 -4.080 3.249 1.00 0.00 C ATOM 49 O ALA A 4 -5.711 -3.575 4.182 1.00 0.00 O ATOM 50 CB ALA A 4 -8.215 -5.603 3.882 1.00 0.00 C ATOM 0 H ALA A 4 -9.010 -4.854 1.685 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.242 -3.467 3.976 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.758 -5.723 4.864 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -9.298 -5.680 3.974 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.851 -6.384 3.215 1.00 0.00 H new ATOM 56 N GLN A 5 -5.751 -4.513 2.137 1.00 0.00 N ATOM 57 CA GLN A 5 -4.308 -4.419 1.941 1.00 0.00 C ATOM 58 C GLN A 5 -3.914 -3.049 1.394 1.00 0.00 C ATOM 59 O GLN A 5 -2.751 -2.653 1.467 1.00 0.00 O ATOM 60 CB GLN A 5 -3.830 -5.517 0.988 1.00 0.00 C ATOM 61 CG GLN A 5 -3.864 -6.910 1.597 1.00 0.00 C ATOM 62 CD GLN A 5 -2.560 -7.660 1.411 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.792 -7.374 0.492 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.304 -8.626 2.284 1.00 0.00 N ATOM 0 H GLN A 5 -6.255 -4.933 1.356 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.829 -4.551 2.911 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.452 -5.506 0.093 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.811 -5.293 0.671 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.085 -6.832 2.661 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.675 -7.481 1.144 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.969 -8.829 3.030 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.442 -9.166 2.209 1.00 0.00 H new ATOM 73 N ARG A 6 -4.889 -2.327 0.845 1.00 0.00 N ATOM 74 CA ARG A 6 -4.644 -1.004 0.288 1.00 0.00 C ATOM 75 C ARG A 6 -4.022 -0.085 1.330 1.00 0.00 C ATOM 76 O ARG A 6 -3.101 0.677 1.036 1.00 0.00 O ATOM 77 CB ARG A 6 -5.951 -0.396 -0.223 1.00 0.00 C ATOM 78 CG ARG A 6 -5.771 0.510 -1.429 1.00 0.00 C ATOM 79 CD ARG A 6 -5.040 1.793 -1.064 1.00 0.00 C ATOM 80 NE ARG A 6 -3.732 1.878 -1.709 1.00 0.00 N ATOM 81 CZ ARG A 6 -3.557 2.181 -2.993 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.602 2.431 -3.771 1.00 0.00 N ATOM 83 NH2 ARG A 6 -2.333 2.235 -3.500 1.00 0.00 N ATOM 0 H ARG A 6 -5.857 -2.640 0.775 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.947 -1.109 -0.544 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.639 -1.201 -0.483 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.416 0.173 0.582 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.214 -0.019 -2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.746 0.754 -1.850 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.645 2.651 -1.356 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.915 1.844 0.018 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.904 1.694 -1.142 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.546 2.392 -3.386 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.462 2.663 -4.754 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.526 2.044 -2.906 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.198 2.467 -4.484 1.00 0.00 H new ATOM 97 N GLN A 7 -4.536 -0.165 2.550 1.00 0.00 N ATOM 98 CA GLN A 7 -4.038 0.657 3.648 1.00 0.00 C ATOM 99 C GLN A 7 -2.546 0.427 3.865 1.00 0.00 C ATOM 100 O GLN A 7 -1.806 1.355 4.193 1.00 0.00 O ATOM 101 CB GLN A 7 -4.807 0.348 4.934 1.00 0.00 C ATOM 102 CG GLN A 7 -4.929 1.537 5.871 1.00 0.00 C ATOM 103 CD GLN A 7 -5.691 2.693 5.251 1.00 0.00 C ATOM 104 OE1 GLN A 7 -4.961 3.658 4.707 1.00 0.00 O flip ATOM 105 NE2 GLN A 7 -6.922 2.717 5.262 1.00 0.00 N flip ATOM 0 H GLN A 7 -5.299 -0.792 2.806 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.191 1.704 3.385 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.806 -0.003 4.675 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.309 -0.467 5.458 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.432 1.224 6.786 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.932 1.875 6.155 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.443 1.953 5.692 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -7.421 3.501 4.841 1.00 0.00 H new ATOM 114 N ALA A 8 -2.112 -0.815 3.680 1.00 0.00 N ATOM 115 CA ALA A 8 -0.714 -1.167 3.854 1.00 0.00 C ATOM 116 C ALA A 8 0.143 -0.569 2.746 1.00 0.00 C ATOM 117 O ALA A 8 1.095 0.166 3.009 1.00 0.00 O ATOM 118 CB ALA A 8 -0.552 -2.680 3.893 1.00 0.00 C ATOM 0 H ALA A 8 -2.712 -1.594 3.409 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.375 -0.752 4.803 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.501 -2.930 4.024 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.127 -3.086 4.725 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.913 -3.109 2.958 1.00 0.00 H new ATOM 124 N ARG A 9 -0.201 -0.893 1.504 1.00 0.00 N ATOM 125 CA ARG A 9 0.534 -0.393 0.351 1.00 0.00 C ATOM 126 C ARG A 9 0.465 1.128 0.265 1.00 0.00 C ATOM 127 O ARG A 9 1.278 1.758 -0.412 1.00 0.00 O ATOM 128 CB ARG A 9 -0.012 -1.013 -0.936 1.00 0.00 C ATOM 129 CG ARG A 9 -1.509 -0.823 -1.116 1.00 0.00 C ATOM 130 CD ARG A 9 -1.899 -0.845 -2.585 1.00 0.00 C ATOM 131 NE ARG A 9 -2.207 -2.196 -3.051 1.00 0.00 N ATOM 132 CZ ARG A 9 -2.237 -2.549 -4.334 1.00 0.00 C ATOM 133 NH1 ARG A 9 -1.980 -1.655 -5.281 1.00 0.00 N ATOM 134 NH2 ARG A 9 -2.525 -3.797 -4.670 1.00 0.00 N ATOM 0 H ARG A 9 -0.986 -1.501 1.271 1.00 0.00 H new ATOM 0 HA ARG A 9 1.579 -0.679 0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.506 -0.575 -1.789 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.213 -2.079 -0.940 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.044 -1.610 -0.584 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.813 0.125 -0.672 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.766 -0.202 -2.739 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.086 -0.432 -3.182 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.411 -2.910 -2.352 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.758 -0.692 -5.027 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.004 -1.931 -6.263 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.724 -4.487 -3.946 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -2.548 -4.068 -5.653 1.00 0.00 H new ATOM 148 N LEU A 10 -0.507 1.715 0.956 1.00 0.00 N ATOM 149 CA LEU A 10 -0.679 3.159 0.963 1.00 0.00 C ATOM 150 C LEU A 10 0.568 3.867 1.496 1.00 0.00 C ATOM 151 O LEU A 10 0.678 5.089 1.404 1.00 0.00 O ATOM 152 CB LEU A 10 -1.895 3.544 1.807 1.00 0.00 C ATOM 153 CG LEU A 10 -2.569 4.858 1.412 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.324 4.698 0.101 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.507 5.327 2.514 1.00 0.00 C ATOM 0 H LEU A 10 -1.189 1.208 1.520 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.838 3.479 -0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.631 2.743 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.587 3.611 2.850 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.796 5.613 1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.797 5.643 -0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.629 4.407 -0.686 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.088 3.929 0.213 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.978 6.264 2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.275 4.572 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.941 5.482 3.432 1.00 0.00 H new