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= -1.09 USER MOD Single : A 5 GLN : amide:sc= -0.0585 K(o=-0.059,f=-0.72) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 18 N THR A 2 -7.569 -6.100 -2.654 1.00 0.00 N ATOM 19 CA THR A 2 -8.443 -5.932 -1.498 1.00 0.00 C ATOM 20 C THR A 2 -8.136 -4.622 -0.773 1.00 0.00 C ATOM 21 O THR A 2 -6.984 -4.194 -0.712 1.00 0.00 O ATOM 22 CB THR A 2 -8.280 -7.114 -0.539 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.209 -7.029 0.527 1.00 0.00 O ATOM 24 CG2 THR A 2 -6.896 -7.208 0.065 1.00 0.00 C ATOM 0 HA THR A 2 -9.474 -5.898 -1.849 1.00 0.00 H new ATOM 0 HB THR A 2 -8.456 -8.003 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.089 -7.794 1.127 1.00 0.00 H new ATOM 0 HG21 THR A 2 -6.849 -8.067 0.734 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.159 -7.326 -0.730 1.00 0.00 H new ATOM 0 HG23 THR A 2 -6.681 -6.298 0.626 1.00 0.00 H new ATOM 32 N PRO A 3 -9.168 -3.965 -0.212 1.00 0.00 N ATOM 33 CA PRO A 3 -8.997 -2.699 0.510 1.00 0.00 C ATOM 34 C PRO A 3 -8.071 -2.841 1.713 1.00 0.00 C ATOM 35 O PRO A 3 -7.266 -1.953 1.997 1.00 0.00 O ATOM 36 CB PRO A 3 -10.418 -2.342 0.966 1.00 0.00 C ATOM 37 CG PRO A 3 -11.183 -3.618 0.894 1.00 0.00 C ATOM 38 CD PRO A 3 -10.574 -4.399 -0.233 1.00 0.00 C ATOM 0 HA PRO A 3 -8.537 -1.935 -0.117 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.417 -1.940 1.979 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -10.859 -1.581 0.322 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.114 -4.168 1.832 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.241 -3.429 0.712 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -10.667 -5.474 -0.076 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.052 -4.173 -1.186 1.00 0.00 H new ATOM 46 N ALA A 4 -8.190 -3.962 2.416 1.00 0.00 N ATOM 47 CA ALA A 4 -7.365 -4.224 3.587 1.00 0.00 C ATOM 48 C ALA A 4 -5.881 -4.122 3.247 1.00 0.00 C ATOM 49 O ALA A 4 -5.065 -3.751 4.091 1.00 0.00 O ATOM 50 CB ALA A 4 -7.685 -5.596 4.160 1.00 0.00 C ATOM 0 H ALA A 4 -8.852 -4.705 2.193 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.591 -3.467 4.338 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.061 -5.779 5.035 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.735 -5.634 4.449 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.488 -6.360 3.408 1.00 0.00 H new ATOM 56 N GLN A 5 -5.542 -4.453 2.007 1.00 0.00 N ATOM 57 CA GLN A 5 -4.157 -4.400 1.552 1.00 0.00 C ATOM 58 C GLN A 5 -3.828 -3.026 0.977 1.00 0.00 C ATOM 59 O GLN A 5 -2.699 -2.548 1.093 1.00 0.00 O ATOM 60 CB GLN A 5 -3.902 -5.480 0.500 1.00 0.00 C ATOM 61 CG GLN A 5 -4.011 -6.896 1.043 1.00 0.00 C ATOM 62 CD GLN A 5 -2.672 -7.461 1.474 1.00 0.00 C ATOM 63 OE1 GLN A 5 -1.661 -7.274 0.799 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.659 -8.158 2.604 1.00 0.00 N ATOM 0 H GLN A 5 -6.207 -4.761 1.298 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.510 -4.580 2.411 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.615 -5.357 -0.315 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.907 -5.337 0.078 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.694 -6.904 1.892 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.444 -7.542 0.279 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.521 -8.289 3.133 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.787 -8.563 2.943 1.00 0.00 H new ATOM 73 N ARG A 6 -4.822 -2.396 0.358 1.00 0.00 N ATOM 74 CA ARG A 6 -4.643 -1.078 -0.235 1.00 0.00 C ATOM 75 C ARG A 6 -4.160 -0.076 0.806 1.00 0.00 C ATOM 76 O ARG A 6 -3.310 0.770 0.526 1.00 0.00 O ATOM 77 CB ARG A 6 -5.954 -0.594 -0.853 1.00 0.00 C ATOM 78 CG ARG A 6 -5.766 0.218 -2.123 1.00 0.00 C ATOM 79 CD ARG A 6 -4.820 1.388 -1.905 1.00 0.00 C ATOM 80 NE ARG A 6 -5.127 2.512 -2.787 1.00 0.00 N ATOM 81 CZ ARG A 6 -4.769 2.568 -4.069 1.00 0.00 C ATOM 82 NH1 ARG A 6 -4.090 1.569 -4.620 1.00 0.00 N ATOM 83 NH2 ARG A 6 -5.092 3.625 -4.800 1.00 0.00 N ATOM 0 H ARG A 6 -5.761 -2.780 0.255 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.887 -1.157 -1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.582 -1.457 -1.074 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.489 0.011 -0.121 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.375 -0.425 -2.912 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.732 0.589 -2.464 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.881 1.715 -0.867 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -3.794 1.062 -2.077 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.646 3.300 -2.398 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.840 0.753 -4.061 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.819 1.617 -5.602 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.614 4.395 -4.381 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.818 3.669 -5.782 1.00 0.00 H new ATOM 97 N GLN A 7 -4.713 -0.178 2.008 1.00 0.00 N ATOM 98 CA GLN A 7 -4.344 0.718 3.098 1.00 0.00 C ATOM 99 C GLN A 7 -2.944 0.401 3.615 1.00 0.00 C ATOM 100 O GLN A 7 -2.242 1.282 4.112 1.00 0.00 O ATOM 101 CB GLN A 7 -5.358 0.610 4.239 1.00 0.00 C ATOM 102 CG GLN A 7 -5.510 -0.799 4.787 1.00 0.00 C ATOM 103 CD GLN A 7 -5.863 -0.815 6.262 1.00 0.00 C ATOM 104 OE1 GLN A 7 -6.989 -1.138 6.639 1.00 0.00 O ATOM 105 NE2 GLN A 7 -4.898 -0.467 7.105 1.00 0.00 N ATOM 0 H GLN A 7 -5.419 -0.872 2.253 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.346 1.738 2.713 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.054 1.275 5.048 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -6.328 0.960 3.886 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.285 -1.322 4.226 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.580 -1.347 4.633 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -3.979 -0.206 6.748 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.076 -0.460 8.109 1.00 0.00 H new ATOM 114 N ALA A 8 -2.543 -0.861 3.497 1.00 0.00 N ATOM 115 CA ALA A 8 -1.232 -1.291 3.951 1.00 0.00 C ATOM 116 C ALA A 8 -0.132 -0.707 3.076 1.00 0.00 C ATOM 117 O ALA A 8 0.768 -0.022 3.562 1.00 0.00 O ATOM 118 CB ALA A 8 -1.150 -2.810 3.966 1.00 0.00 C ATOM 0 H ALA A 8 -3.112 -1.603 3.089 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.086 -0.922 4.966 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.162 -3.118 4.308 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.908 -3.209 4.640 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.321 -3.194 2.960 1.00 0.00 H new ATOM 124 N ARG A 9 -0.212 -0.983 1.778 1.00 0.00 N ATOM 125 CA ARG A 9 0.774 -0.489 0.827 1.00 0.00 C ATOM 126 C ARG A 9 0.853 1.036 0.862 1.00 0.00 C ATOM 127 O ARG A 9 1.873 1.623 0.501 1.00 0.00 O ATOM 128 CB ARG A 9 0.435 -0.964 -0.586 1.00 0.00 C ATOM 129 CG ARG A 9 -0.876 -0.407 -1.117 1.00 0.00 C ATOM 130 CD ARG A 9 -1.458 -1.286 -2.214 1.00 0.00 C ATOM 131 NE ARG A 9 -0.438 -1.744 -3.156 1.00 0.00 N ATOM 132 CZ ARG A 9 0.190 -2.918 -3.066 1.00 0.00 C ATOM 133 NH1 ARG A 9 -0.083 -3.755 -2.073 1.00 0.00 N ATOM 134 NH2 ARG A 9 1.097 -3.250 -3.974 1.00 0.00 N ATOM 0 H ARG A 9 -0.952 -1.548 1.361 1.00 0.00 H new ATOM 0 HA ARG A 9 1.747 -0.889 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.242 -0.677 -1.260 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.387 -2.053 -0.592 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.593 -0.322 -0.300 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.714 0.599 -1.504 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.948 -2.149 -1.764 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.225 -0.730 -2.754 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.191 -1.128 -3.930 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.778 -3.503 -1.370 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.402 -4.650 -2.013 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.313 -2.609 -4.738 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.579 -4.146 -3.909 1.00 0.00 H new ATOM 148 N LEU A 10 -0.231 1.671 1.301 1.00 0.00 N ATOM 149 CA LEU A 10 -0.289 3.124 1.383 1.00 0.00 C ATOM 150 C LEU A 10 0.813 3.674 2.288 1.00 0.00 C ATOM 151 O LEU A 10 1.145 4.858 2.224 1.00 0.00 O ATOM 152 CB LEU A 10 -1.660 3.569 1.898 1.00 0.00 C ATOM 153 CG LEU A 10 -2.320 4.689 1.092 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.153 4.112 -0.042 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.179 5.560 1.996 1.00 0.00 C ATOM 0 H LEU A 10 -1.082 1.199 1.606 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.134 3.523 0.380 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.326 2.706 1.906 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.554 3.899 2.931 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.536 5.310 0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.615 4.924 -0.604 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.512 3.530 -0.705 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.930 3.468 0.369 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.641 6.352 1.406 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.956 4.950 2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.556 6.003 2.773 1.00 0.00 H new