USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 112 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 9 ASN : amide:sc= 0.058 K(o=0.058,f=-1.2) USER MOD Single : A 12 THR OG1 : rot 53:sc= -0.0216 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 20.078 3.810 10.598 1.00 13.72 N ATOM 19 CA LYS A 2 21.201 4.453 11.270 1.00 13.19 C ATOM 20 C LYS A 2 22.016 5.287 10.287 1.00 12.05 C ATOM 21 O LYS A 2 22.795 6.153 10.685 1.00 11.96 O ATOM 22 CB LYS A 2 22.095 3.404 11.936 1.00 13.87 C ATOM 23 CG LYS A 2 23.134 4.000 12.872 1.00 14.32 C ATOM 24 CD LYS A 2 23.962 2.918 13.545 1.00 15.08 C ATOM 25 CE LYS A 2 24.912 3.507 14.574 1.00 15.61 C ATOM 26 NZ LYS A 2 25.722 2.458 15.252 1.00 16.09 N ATOM 0 HA LYS A 2 20.802 5.116 12.037 1.00 13.19 H new ATOM 0 HB2 LYS A 2 21.470 2.708 12.495 1.00 13.87 H new ATOM 0 HB3 LYS A 2 22.602 2.827 11.163 1.00 13.87 H new ATOM 0 HG2 LYS A 2 23.790 4.667 12.312 1.00 14.32 H new ATOM 0 HG3 LYS A 2 22.638 4.605 13.631 1.00 14.32 H new ATOM 0 HD2 LYS A 2 23.300 2.199 14.028 1.00 15.08 H new ATOM 0 HD3 LYS A 2 24.531 2.372 12.792 1.00 15.08 H new ATOM 0 HE2 LYS A 2 25.577 4.220 14.087 1.00 15.61 H new ATOM 0 HE3 LYS A 2 24.341 4.062 15.319 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 26.356 2.903 15.946 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 25.089 1.792 15.739 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 26.287 1.945 14.546 1.00 16.09 H new ATOM 40 N LEU A 3 21.828 5.020 8.997 1.00 11.32 N ATOM 41 CA LEU A 3 22.538 5.744 7.954 1.00 10.29 C ATOM 42 C LEU A 3 21.674 5.867 6.704 1.00 9.21 C ATOM 43 O LEU A 3 21.117 4.881 6.221 1.00 9.00 O ATOM 44 CB LEU A 3 23.855 5.045 7.612 1.00 10.27 C ATOM 45 CG LEU A 3 24.703 5.738 6.541 1.00 10.39 C ATOM 46 CD1 LEU A 3 25.107 7.134 6.993 1.00 10.65 C ATOM 47 CD2 LEU A 3 25.933 4.906 6.214 1.00 10.84 C ATOM 0 H LEU A 3 21.188 4.305 8.652 1.00 11.32 H new ATOM 0 HA LEU A 3 22.760 6.744 8.327 1.00 10.29 H new ATOM 0 HB2 LEU A 3 24.448 4.958 8.522 1.00 10.27 H new ATOM 0 HB3 LEU A 3 23.634 4.031 7.278 1.00 10.27 H new ATOM 0 HG LEU A 3 24.101 5.833 5.638 1.00 10.39 H new ATOM 0 HD11 LEU A 3 25.709 7.608 6.217 1.00 10.65 H new ATOM 0 HD12 LEU A 3 24.213 7.731 7.174 1.00 10.65 H new ATOM 0 HD13 LEU A 3 25.689 7.065 7.912 1.00 10.65 H new ATOM 0 HD21 LEU A 3 26.523 5.414 5.451 1.00 10.84 H new ATOM 0 HD22 LEU A 3 26.535 4.778 7.113 1.00 10.84 H new ATOM 0 HD23 LEU A 3 25.623 3.929 5.842 1.00 10.84 H new ATOM 59 N LYS A 4 21.570 7.083 6.189 1.00 8.75 N ATOM 60 CA LYS A 4 20.772 7.348 5.000 1.00 7.88 C ATOM 61 C LYS A 4 21.667 7.610 3.795 1.00 6.56 C ATOM 62 O LYS A 4 21.654 6.856 2.821 1.00 6.12 O ATOM 63 CB LYS A 4 19.850 8.548 5.236 1.00 8.37 C ATOM 64 CG LYS A 4 18.998 8.430 6.493 1.00 9.77 C ATOM 65 CD LYS A 4 19.759 8.863 7.741 1.00 10.39 C ATOM 66 CE LYS A 4 20.042 10.358 7.738 1.00 11.36 C ATOM 67 NZ LYS A 4 20.870 10.767 8.906 1.00 12.01 N ATOM 0 H LYS A 4 22.031 7.906 6.578 1.00 8.75 H new ATOM 0 HA LYS A 4 20.164 6.467 4.795 1.00 7.88 H new ATOM 0 HB2 LYS A 4 20.455 9.452 5.302 1.00 8.37 H new ATOM 0 HB3 LYS A 4 19.194 8.666 4.373 1.00 8.37 H new ATOM 0 HG2 LYS A 4 18.103 9.042 6.383 1.00 9.77 H new ATOM 0 HG3 LYS A 4 18.666 7.398 6.610 1.00 9.77 H new ATOM 0 HD2 LYS A 4 19.181 8.604 8.628 1.00 10.39 H new ATOM 0 HD3 LYS A 4 20.699 8.315 7.802 1.00 10.39 H new ATOM 0 HE2 LYS A 4 20.556 10.629 6.816 1.00 11.36 H new ATOM 0 HE3 LYS A 4 19.100 10.906 7.751 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 21.041 11.792 8.868 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 20.369 10.532 9.786 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 21.779 10.263 8.880 1.00 12.01 H new ATOM 81 N GLN A 5 22.446 8.686 3.869 1.00 6.18 N ATOM 82 CA GLN A 5 23.350 9.050 2.786 1.00 5.10 C ATOM 83 C GLN A 5 24.542 8.098 2.733 1.00 4.85 C ATOM 84 O GLN A 5 25.056 7.670 3.767 1.00 5.41 O ATOM 85 CB GLN A 5 23.838 10.489 2.962 1.00 5.37 C ATOM 86 CG GLN A 5 24.609 10.717 4.254 1.00 6.31 C ATOM 87 CD GLN A 5 25.148 12.130 4.369 1.00 6.77 C ATOM 88 OE1 GLN A 5 24.556 13.078 3.852 1.00 6.74 O ATOM 89 NE2 GLN A 5 26.279 12.278 5.048 1.00 7.51 N ATOM 0 H GLN A 5 22.468 9.320 4.668 1.00 6.18 H new ATOM 0 HA GLN A 5 22.803 8.973 1.846 1.00 5.10 H new ATOM 0 HB2 GLN A 5 24.474 10.754 2.117 1.00 5.37 H new ATOM 0 HB3 GLN A 5 22.980 11.160 2.938 1.00 5.37 H new ATOM 0 HG2 GLN A 5 23.957 10.510 5.103 1.00 6.31 H new ATOM 0 HG3 GLN A 5 25.437 10.010 4.308 1.00 6.31 H new ATOM 0 HE21 GLN A 5 26.736 11.465 5.460 1.00 7.51 H new ATOM 0 HE22 GLN A 5 26.691 13.205 5.158 1.00 7.51 H new ATOM 98 N ASP A 6 24.977 7.770 1.519 1.00 4.37 N ATOM 99 CA ASP A 6 26.108 6.873 1.330 1.00 4.44 C ATOM 100 C ASP A 6 26.693 7.040 -0.068 1.00 3.95 C ATOM 101 O ASP A 6 26.040 7.573 -0.965 1.00 4.03 O ATOM 102 CB ASP A 6 25.684 5.419 1.553 1.00 5.16 C ATOM 103 CG ASP A 6 26.857 4.460 1.518 1.00 6.02 C ATOM 104 OD1 ASP A 6 27.704 4.521 2.433 1.00 6.42 O ATOM 105 OD2 ASP A 6 26.929 3.644 0.575 1.00 6.55 O ATOM 0 H ASP A 6 24.562 8.113 0.653 1.00 4.37 H new ATOM 0 HA ASP A 6 26.873 7.129 2.063 1.00 4.44 H new ATOM 0 HB2 ASP A 6 25.179 5.335 2.515 1.00 5.16 H new ATOM 0 HB3 ASP A 6 24.962 5.133 0.788 1.00 5.16 H new ATOM 110 N ILE A 7 27.928 6.587 -0.241 1.00 4.03 N ATOM 111 CA ILE A 7 28.607 6.685 -1.527 1.00 4.18 C ATOM 112 C ILE A 7 28.108 5.612 -2.493 1.00 4.03 C ATOM 113 O ILE A 7 28.478 5.597 -3.668 1.00 4.59 O ATOM 114 CB ILE A 7 30.136 6.557 -1.360 1.00 5.06 C ATOM 115 CG1 ILE A 7 30.615 7.390 -0.163 1.00 5.77 C ATOM 116 CG2 ILE A 7 30.852 6.991 -2.633 1.00 5.52 C ATOM 117 CD1 ILE A 7 30.363 8.877 -0.309 1.00 6.57 C ATOM 0 H ILE A 7 28.481 6.147 0.495 1.00 4.03 H new ATOM 0 HA ILE A 7 28.379 7.668 -1.940 1.00 4.18 H new ATOM 0 HB ILE A 7 30.376 5.511 -1.172 1.00 5.06 H new ATOM 0 HG12 ILE A 7 30.116 7.034 0.738 1.00 5.77 H new ATOM 0 HG13 ILE A 7 31.683 7.225 -0.022 1.00 5.77 H new ATOM 0 HG21 ILE A 7 31.929 6.894 -2.496 1.00 5.52 H new ATOM 0 HG22 ILE A 7 30.533 6.360 -3.463 1.00 5.52 H new ATOM 0 HG23 ILE A 7 30.607 8.030 -2.852 1.00 5.52 H new ATOM 0 HD11 ILE A 7 30.729 9.397 0.576 1.00 6.57 H new ATOM 0 HD12 ILE A 7 30.885 9.250 -1.190 1.00 6.57 H new ATOM 0 HD13 ILE A 7 29.293 9.056 -0.418 1.00 6.57 H new ATOM 129 N LEU A 8 27.259 4.720 -1.990 1.00 3.78 N ATOM 130 CA LEU A 8 26.705 3.644 -2.806 1.00 4.24 C ATOM 131 C LEU A 8 25.185 3.728 -2.853 1.00 4.15 C ATOM 132 O LEU A 8 24.536 3.018 -3.621 1.00 4.91 O ATOM 133 CB LEU A 8 27.141 2.284 -2.257 1.00 5.10 C ATOM 134 CG LEU A 8 28.651 2.037 -2.257 1.00 6.03 C ATOM 135 CD1 LEU A 8 28.981 0.759 -1.500 1.00 6.66 C ATOM 136 CD2 LEU A 8 29.182 1.966 -3.682 1.00 6.63 C ATOM 0 H LEU A 8 26.940 4.721 -1.021 1.00 3.78 H new ATOM 0 HA LEU A 8 27.087 3.754 -3.821 1.00 4.24 H new ATOM 0 HB2 LEU A 8 26.773 2.187 -1.236 1.00 5.10 H new ATOM 0 HB3 LEU A 8 26.661 1.502 -2.845 1.00 5.10 H new ATOM 0 HG LEU A 8 29.136 2.872 -1.752 1.00 6.03 H new ATOM 0 HD11 LEU A 8 30.059 0.598 -1.510 1.00 6.66 H new ATOM 0 HD12 LEU A 8 28.637 0.847 -0.470 1.00 6.66 H new ATOM 0 HD13 LEU A 8 28.484 -0.085 -1.978 1.00 6.66 H new ATOM 0 HD21 LEU A 8 30.257 1.790 -3.661 1.00 6.63 H new ATOM 0 HD22 LEU A 8 28.691 1.151 -4.213 1.00 6.63 H new ATOM 0 HD23 LEU A 8 28.978 2.907 -4.193 1.00 6.63 H new ATOM 148 N ASN A 9 24.623 4.602 -2.023 1.00 3.64 N ATOM 149 CA ASN A 9 23.180 4.789 -1.966 1.00 4.09 C ATOM 150 C ASN A 9 22.806 6.203 -2.401 1.00 3.65 C ATOM 151 O ASN A 9 21.627 6.520 -2.564 1.00 4.39 O ATOM 152 CB ASN A 9 22.664 4.525 -0.548 1.00 4.82 C ATOM 153 CG ASN A 9 21.156 4.642 -0.449 1.00 5.28 C ATOM 154 OD1 ASN A 9 20.435 4.372 -1.410 1.00 5.88 O ATOM 155 ND2 ASN A 9 20.668 5.048 0.720 1.00 5.40 N ATOM 0 H ASN A 9 25.149 5.193 -1.379 1.00 3.64 H new ATOM 0 HA ASN A 9 22.715 4.078 -2.649 1.00 4.09 H new ATOM 0 HB2 ASN A 9 22.969 3.527 -0.233 1.00 4.82 H new ATOM 0 HB3 ASN A 9 23.126 5.232 0.141 1.00 4.82 H new ATOM 0 HD21 ASN A 9 19.661 5.146 0.846 1.00 5.40 H new ATOM 0 HD22 ASN A 9 21.301 5.261 1.491 1.00 5.40 H new ATOM 162 N LEU A 10 23.823 7.040 -2.590 1.00 2.89 N ATOM 163 CA LEU A 10 23.626 8.425 -3.004 1.00 3.16 C ATOM 164 C LEU A 10 22.914 9.220 -1.912 1.00 3.00 C ATOM 165 O LEU A 10 21.875 8.803 -1.400 1.00 3.34 O ATOM 166 CB LEU A 10 22.834 8.481 -4.316 1.00 4.00 C ATOM 167 CG LEU A 10 23.214 9.613 -5.279 1.00 4.95 C ATOM 168 CD1 LEU A 10 22.906 10.972 -4.669 1.00 5.53 C ATOM 169 CD2 LEU A 10 24.681 9.518 -5.665 1.00 5.82 C ATOM 0 H LEU A 10 24.801 6.779 -2.461 1.00 2.89 H new ATOM 0 HA LEU A 10 24.604 8.877 -3.169 1.00 3.16 H new ATOM 0 HB2 LEU A 10 22.960 7.531 -4.835 1.00 4.00 H new ATOM 0 HB3 LEU A 10 21.775 8.575 -4.075 1.00 4.00 H new ATOM 0 HG LEU A 10 22.614 9.505 -6.182 1.00 4.95 H new ATOM 0 HD11 LEU A 10 23.184 11.758 -5.371 1.00 5.53 H new ATOM 0 HD12 LEU A 10 21.840 11.040 -4.452 1.00 5.53 H new ATOM 0 HD13 LEU A 10 23.473 11.093 -3.746 1.00 5.53 H new ATOM 0 HD21 LEU A 10 24.931 10.330 -6.348 1.00 5.82 H new ATOM 0 HD22 LEU A 10 25.298 9.594 -4.770 1.00 5.82 H new ATOM 0 HD23 LEU A 10 24.867 8.562 -6.154 1.00 5.82 H new ATOM 181 N ARG A 11 23.485 10.368 -1.557 1.00 3.22 N ATOM 182 CA ARG A 11 22.922 11.228 -0.519 1.00 3.83 C ATOM 183 C ARG A 11 21.453 11.553 -0.790 1.00 3.89 C ATOM 184 O ARG A 11 20.725 11.960 0.115 1.00 4.53 O ATOM 185 CB ARG A 11 23.729 12.524 -0.410 1.00 4.72 C ATOM 186 CG ARG A 11 25.189 12.302 -0.052 1.00 5.10 C ATOM 187 CD ARG A 11 25.958 13.615 -0.019 1.00 6.23 C ATOM 188 NE ARG A 11 27.361 13.421 0.342 1.00 6.90 N ATOM 189 CZ ARG A 11 28.321 14.303 0.072 1.00 7.99 C ATOM 190 NH1 ARG A 11 28.034 15.429 -0.567 1.00 8.52 N ATOM 191 NH2 ARG A 11 29.571 14.056 0.442 1.00 8.73 N ATOM 0 H ARG A 11 24.343 10.726 -1.976 1.00 3.22 H new ATOM 0 HA ARG A 11 22.978 10.684 0.424 1.00 3.83 H new ATOM 0 HB2 ARG A 11 23.673 13.058 -1.359 1.00 4.72 H new ATOM 0 HB3 ARG A 11 23.272 13.165 0.344 1.00 4.72 H new ATOM 0 HG2 ARG A 11 25.257 11.814 0.920 1.00 5.10 H new ATOM 0 HG3 ARG A 11 25.645 11.629 -0.778 1.00 5.10 H new ATOM 0 HD2 ARG A 11 25.898 14.094 -0.996 1.00 6.23 H new ATOM 0 HD3 ARG A 11 25.490 14.291 0.697 1.00 6.23 H new ATOM 0 HE ARG A 11 27.619 12.562 0.828 1.00 6.90 H new ATOM 0 HH11 ARG A 11 27.074 15.622 -0.854 1.00 8.52 H new ATOM 0 HH12 ARG A 11 28.773 16.102 -0.772 1.00 8.52 H new ATOM 0 HH21 ARG A 11 29.796 13.191 0.933 1.00 8.73 H new ATOM 0 HH22 ARG A 11 30.307 14.731 0.235 1.00 8.73 H new ATOM 205 N THR A 12 21.027 11.373 -2.036 1.00 3.70 N ATOM 206 CA THR A 12 19.646 11.649 -2.418 1.00 4.16 C ATOM 207 C THR A 12 19.057 10.500 -3.228 1.00 3.92 C ATOM 208 O THR A 12 19.303 10.383 -4.430 1.00 4.67 O ATOM 209 CB THR A 12 19.530 12.950 -3.236 1.00 5.12 C ATOM 210 OG1 THR A 12 20.396 12.892 -4.375 1.00 5.44 O ATOM 211 CG2 THR A 12 19.882 14.162 -2.384 1.00 5.83 C ATOM 0 H THR A 12 21.617 11.038 -2.798 1.00 3.70 H new ATOM 0 HA THR A 12 19.084 11.763 -1.491 1.00 4.16 H new ATOM 0 HB THR A 12 18.497 13.051 -3.570 1.00 5.12 H new ATOM 0 HG1 THR A 12 20.223 12.068 -4.876 1.00 5.44 H new ATOM 0 HG21 THR A 12 19.792 15.067 -2.984 1.00 5.83 H new ATOM 0 HG22 THR A 12 19.200 14.221 -1.535 1.00 5.83 H new ATOM 0 HG23 THR A 12 20.906 14.067 -2.021 1.00 5.83 H new ATOM 219 N ASP A 13 18.278 9.652 -2.564 1.00 3.22 N ATOM 220 CA ASP A 13 17.647 8.512 -3.221 1.00 3.33 C ATOM 221 C ASP A 13 16.144 8.509 -2.963 1.00 3.09 C ATOM 222 O ASP A 13 15.432 7.600 -3.389 1.00 3.22 O ATOM 223 CB ASP A 13 18.262 7.203 -2.724 1.00 3.75 C ATOM 224 CG ASP A 13 18.101 7.020 -1.228 1.00 4.30 C ATOM 225 OD1 ASP A 13 18.967 7.511 -0.474 1.00 4.64 O ATOM 226 OD2 ASP A 13 17.109 6.386 -0.811 1.00 4.78 O ATOM 0 H ASP A 13 18.068 9.733 -1.569 1.00 3.22 H new ATOM 0 HA ASP A 13 17.819 8.599 -4.294 1.00 3.33 H new ATOM 0 HB2 ASP A 13 17.795 6.366 -3.242 1.00 3.75 H new ATOM 0 HB3 ASP A 13 19.322 7.183 -2.978 1.00 3.75 H new