USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 99 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 1 ARG N :NH3+ 172:sc= -0.0253 (180deg=-0.117) USER MOD Single : A 2 LYS NZ :NH3+ -162:sc= -0.178 (180deg=-0.623) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -61:sc= 0.194 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= -0.532 K(o=-0.53,f=-2.4!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.69) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.648 8.481 3.680 1.00 3.89 N ATOM 2 CA ARG A 1 5.922 8.053 2.288 1.00 3.38 C ATOM 3 C ARG A 1 6.534 6.649 2.255 1.00 2.30 C ATOM 4 O ARG A 1 7.549 6.416 1.595 1.00 2.51 O ATOM 5 CB ARG A 1 6.850 9.065 1.595 1.00 4.31 C ATOM 6 CG ARG A 1 8.193 9.253 2.284 1.00 5.04 C ATOM 7 CD ARG A 1 9.065 10.260 1.549 1.00 5.93 C ATOM 8 NE ARG A 1 10.420 10.305 2.097 1.00 6.73 N ATOM 9 CZ ARG A 1 11.372 11.142 1.682 1.00 7.76 C ATOM 10 NH1 ARG A 1 11.112 12.045 0.745 1.00 8.16 N ATOM 11 NH2 ARG A 1 12.588 11.079 2.209 1.00 8.60 N ATOM 0 H1 ARG A 1 5.362 9.481 3.686 1.00 3.89 H new ATOM 0 H2 ARG A 1 4.883 7.900 4.078 1.00 3.89 H new ATOM 0 H3 ARG A 1 6.507 8.363 4.255 1.00 3.89 H new ATOM 0 HA ARG A 1 4.976 8.018 1.748 1.00 3.38 H new ATOM 0 HB2 ARG A 1 7.023 8.739 0.569 1.00 4.31 H new ATOM 0 HB3 ARG A 1 6.343 10.029 1.542 1.00 4.31 H new ATOM 0 HG2 ARG A 1 8.033 9.589 3.308 1.00 5.04 H new ATOM 0 HG3 ARG A 1 8.711 8.295 2.340 1.00 5.04 H new ATOM 0 HD2 ARG A 1 9.109 10.000 0.491 1.00 5.93 H new ATOM 0 HD3 ARG A 1 8.613 11.250 1.615 1.00 5.93 H new ATOM 0 HE ARG A 1 10.653 9.653 2.846 1.00 6.73 H new ATOM 0 HH11 ARG A 1 10.179 12.102 0.337 1.00 8.16 H new ATOM 0 HH12 ARG A 1 11.845 12.682 0.433 1.00 8.16 H new ATOM 0 HH21 ARG A 1 12.795 10.390 2.932 1.00 8.60 H new ATOM 0 HH22 ARG A 1 13.315 11.719 1.891 1.00 8.60 H new ATOM 27 N LYS A 2 5.908 5.710 2.962 1.00 1.85 N ATOM 28 CA LYS A 2 6.388 4.331 2.985 1.00 1.47 C ATOM 29 C LYS A 2 6.073 3.636 1.669 1.00 1.21 C ATOM 30 O LYS A 2 6.981 3.172 0.980 1.00 1.99 O ATOM 31 CB LYS A 2 5.762 3.534 4.137 1.00 2.41 C ATOM 32 CG LYS A 2 6.354 3.824 5.508 1.00 3.34 C ATOM 33 CD LYS A 2 5.830 5.116 6.102 1.00 4.07 C ATOM 34 CE LYS A 2 6.356 5.331 7.509 1.00 4.97 C ATOM 35 NZ LYS A 2 6.104 4.154 8.390 1.00 5.50 N ATOM 0 H LYS A 2 5.073 5.878 3.523 1.00 1.85 H new ATOM 0 HA LYS A 2 7.467 4.368 3.134 1.00 1.47 H new ATOM 0 HB2 LYS A 2 4.693 3.744 4.167 1.00 2.41 H new ATOM 0 HB3 LYS A 2 5.872 2.470 3.927 1.00 2.41 H new ATOM 0 HG2 LYS A 2 6.125 2.998 6.182 1.00 3.34 H new ATOM 0 HG3 LYS A 2 7.440 3.878 5.428 1.00 3.34 H new ATOM 0 HD2 LYS A 2 6.123 5.954 5.470 1.00 4.07 H new ATOM 0 HD3 LYS A 2 4.740 5.095 6.118 1.00 4.07 H new ATOM 0 HE2 LYS A 2 7.427 5.530 7.468 1.00 4.97 H new ATOM 0 HE3 LYS A 2 5.884 6.214 7.941 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 6.192 4.441 9.386 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 5.145 3.790 8.218 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 6.799 3.409 8.182 1.00 5.50 H new ATOM 49 N VAL A 3 4.777 3.592 1.339 1.00 1.00 N ATOM 50 CA VAL A 3 4.257 2.924 0.136 1.00 0.81 C ATOM 51 C VAL A 3 4.990 1.615 -0.180 1.00 0.68 C ATOM 52 O VAL A 3 5.789 1.532 -1.117 1.00 0.89 O ATOM 53 CB VAL A 3 4.228 3.864 -1.103 1.00 1.19 C ATOM 54 CG1 VAL A 3 3.215 4.975 -0.883 1.00 1.82 C ATOM 55 CG2 VAL A 3 5.597 4.460 -1.417 1.00 2.01 C ATOM 0 H VAL A 3 4.048 4.025 1.907 1.00 1.00 H new ATOM 0 HA VAL A 3 3.225 2.664 0.371 1.00 0.81 H new ATOM 0 HB VAL A 3 3.937 3.260 -1.962 1.00 1.19 H new ATOM 0 HG11 VAL A 3 3.199 5.630 -1.754 1.00 1.82 H new ATOM 0 HG12 VAL A 3 2.226 4.542 -0.737 1.00 1.82 H new ATOM 0 HG13 VAL A 3 3.493 5.551 -0.000 1.00 1.82 H new ATOM 0 HG21 VAL A 3 5.520 5.108 -2.290 1.00 2.01 H new ATOM 0 HG22 VAL A 3 5.945 5.041 -0.563 1.00 2.01 H new ATOM 0 HG23 VAL A 3 6.305 3.657 -1.622 1.00 2.01 H new ATOM 65 N PRO A 4 4.729 0.567 0.616 1.00 0.61 N ATOM 66 CA PRO A 4 5.319 -0.753 0.400 1.00 0.79 C ATOM 67 C PRO A 4 4.608 -1.520 -0.713 1.00 0.95 C ATOM 68 O PRO A 4 3.778 -0.967 -1.432 1.00 1.76 O ATOM 69 CB PRO A 4 5.113 -1.445 1.747 1.00 0.96 C ATOM 70 CG PRO A 4 3.884 -0.823 2.314 1.00 0.77 C ATOM 71 CD PRO A 4 3.842 0.591 1.795 1.00 0.75 C ATOM 0 HA PRO A 4 6.362 -0.699 0.088 1.00 0.79 H new ATOM 0 HB2 PRO A 4 4.990 -2.521 1.624 1.00 0.96 H new ATOM 0 HB3 PRO A 4 5.970 -1.295 2.403 1.00 0.96 H new ATOM 0 HG2 PRO A 4 2.994 -1.374 2.010 1.00 0.77 H new ATOM 0 HG3 PRO A 4 3.910 -0.836 3.404 1.00 0.77 H new ATOM 0 HD2 PRO A 4 2.828 0.887 1.525 1.00 0.75 H new ATOM 0 HD3 PRO A 4 4.193 1.301 2.544 1.00 0.75 H new ATOM 79 N THR A 5 4.937 -2.790 -0.856 1.00 1.01 N ATOM 80 CA THR A 5 4.319 -3.623 -1.869 1.00 1.21 C ATOM 81 C THR A 5 3.097 -4.339 -1.300 1.00 0.94 C ATOM 82 O THR A 5 3.213 -5.403 -0.693 1.00 1.74 O ATOM 83 CB THR A 5 5.325 -4.649 -2.416 1.00 2.13 C ATOM 84 OG1 THR A 5 6.519 -3.972 -2.833 1.00 2.94 O ATOM 85 CG2 THR A 5 4.740 -5.414 -3.592 1.00 2.63 C ATOM 0 H THR A 5 5.631 -3.268 -0.281 1.00 1.01 H new ATOM 0 HA THR A 5 3.998 -2.980 -2.688 1.00 1.21 H new ATOM 0 HB THR A 5 5.556 -5.360 -1.623 1.00 2.13 H new ATOM 0 HG1 THR A 5 7.161 -4.626 -3.180 1.00 2.94 H new ATOM 0 HG21 THR A 5 5.473 -6.133 -3.959 1.00 2.63 H new ATOM 0 HG22 THR A 5 3.842 -5.943 -3.272 1.00 2.63 H new ATOM 0 HG23 THR A 5 4.485 -4.716 -4.390 1.00 2.63 H new ATOM 93 N GLY A 6 1.932 -3.735 -1.491 1.00 0.93 N ATOM 94 CA GLY A 6 0.702 -4.297 -0.971 1.00 1.30 C ATOM 95 C GLY A 6 -0.510 -3.790 -1.725 1.00 0.91 C ATOM 96 O GLY A 6 -1.489 -3.347 -1.119 1.00 1.67 O ATOM 0 H GLY A 6 1.817 -2.859 -2.001 1.00 0.93 H new ATOM 0 HA2 GLY A 6 0.743 -5.384 -1.037 1.00 1.30 H new ATOM 0 HA3 GLY A 6 0.605 -4.045 0.085 1.00 1.30 H new ATOM 100 N SER A 7 -0.424 -3.839 -3.049 1.00 0.94 N ATOM 101 CA SER A 7 -1.503 -3.403 -3.928 1.00 1.39 C ATOM 102 C SER A 7 -1.781 -1.910 -3.741 1.00 1.37 C ATOM 103 O SER A 7 -2.922 -1.500 -3.511 1.00 2.27 O ATOM 104 CB SER A 7 -2.769 -4.235 -3.675 1.00 2.10 C ATOM 105 OG SER A 7 -3.776 -3.957 -4.638 1.00 2.59 O ATOM 0 H SER A 7 0.398 -4.183 -3.545 1.00 0.94 H new ATOM 0 HA SER A 7 -1.194 -3.560 -4.961 1.00 1.39 H new ATOM 0 HB2 SER A 7 -2.520 -5.296 -3.703 1.00 2.10 H new ATOM 0 HB3 SER A 7 -3.151 -4.024 -2.676 1.00 2.10 H new ATOM 0 HG SER A 7 -4.023 -3.010 -4.589 1.00 2.59 H new ATOM 111 N ASN A 8 -0.720 -1.113 -3.845 1.00 0.84 N ATOM 112 CA ASN A 8 -0.801 0.346 -3.702 1.00 0.87 C ATOM 113 C ASN A 8 -1.300 0.750 -2.313 1.00 0.68 C ATOM 114 O ASN A 8 -2.427 1.221 -2.160 1.00 0.88 O ATOM 115 CB ASN A 8 -1.701 0.959 -4.785 1.00 1.18 C ATOM 116 CG ASN A 8 -1.075 0.910 -6.166 1.00 2.01 C ATOM 117 OD1 ASN A 8 -1.244 -0.060 -6.906 1.00 2.80 O ATOM 118 ND2 ASN A 8 -0.351 1.957 -6.525 1.00 2.52 N ATOM 0 H ASN A 8 0.222 -1.457 -4.031 1.00 0.84 H new ATOM 0 HA ASN A 8 0.209 0.736 -3.826 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -2.653 0.428 -4.803 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -1.919 1.995 -4.526 1.00 1.18 H new ATOM 0 HD21 ASN A 8 0.091 1.980 -7.444 1.00 2.52 H new ATOM 0 HD22 ASN A 8 -0.235 2.741 -5.883 1.00 2.52 H new ATOM 125 N PRO A 9 -0.466 0.562 -1.279 1.00 0.87 N ATOM 126 CA PRO A 9 -0.783 0.930 0.088 1.00 0.93 C ATOM 127 C PRO A 9 -0.257 2.316 0.442 1.00 0.96 C ATOM 128 O PRO A 9 0.777 2.463 1.100 1.00 1.45 O ATOM 129 CB PRO A 9 -0.065 -0.151 0.906 1.00 1.59 C ATOM 130 CG PRO A 9 0.916 -0.799 -0.032 1.00 2.06 C ATOM 131 CD PRO A 9 0.857 -0.044 -1.334 1.00 1.44 C ATOM 0 HA PRO A 9 -1.856 0.981 0.272 1.00 0.93 H new ATOM 0 HB2 PRO A 9 0.446 0.285 1.765 1.00 1.59 H new ATOM 0 HB3 PRO A 9 -0.774 -0.882 1.294 1.00 1.59 H new ATOM 0 HG2 PRO A 9 1.923 -0.769 0.384 1.00 2.06 H new ATOM 0 HG3 PRO A 9 0.665 -1.849 -0.185 1.00 2.06 H new ATOM 0 HD2 PRO A 9 1.645 0.705 -1.406 1.00 1.44 H new ATOM 0 HD3 PRO A 9 0.966 -0.705 -2.193 1.00 1.44 H new ATOM 139 N GLN A 10 -0.966 3.330 -0.018 1.00 1.00 N ATOM 140 CA GLN A 10 -0.636 4.702 0.322 1.00 1.62 C ATOM 141 C GLN A 10 -1.345 5.075 1.612 1.00 1.92 C ATOM 142 O GLN A 10 -0.836 5.886 2.380 1.00 2.47 O ATOM 143 CB GLN A 10 -1.048 5.643 -0.825 1.00 2.07 C ATOM 144 CG GLN A 10 -0.678 7.114 -0.626 1.00 2.87 C ATOM 145 CD GLN A 10 -1.794 7.940 -0.001 1.00 3.51 C ATOM 146 OE1 GLN A 10 -2.655 8.470 -0.704 1.00 4.11 O ATOM 147 NE2 GLN A 10 -1.773 8.077 1.318 1.00 3.83 N ATOM 0 H GLN A 10 -1.776 3.229 -0.630 1.00 1.00 H new ATOM 0 HA GLN A 10 0.440 4.801 0.467 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -0.586 5.290 -1.747 1.00 2.07 H new ATOM 0 HB3 GLN A 10 -2.127 5.572 -0.962 1.00 2.07 H new ATOM 0 HG2 GLN A 10 0.207 7.176 0.007 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -0.412 7.547 -1.590 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -1.043 7.622 1.866 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -2.487 8.637 1.784 1.00 3.83 H new ATOM 156 N LYS A 11 -2.470 4.373 1.845 1.00 1.77 N ATOM 157 CA LYS A 11 -3.499 4.691 2.860 1.00 2.28 C ATOM 158 C LYS A 11 -4.766 5.154 2.159 1.00 2.91 C ATOM 159 O LYS A 11 -5.863 5.099 2.716 1.00 3.43 O ATOM 160 CB LYS A 11 -3.068 5.742 3.889 1.00 2.82 C ATOM 161 CG LYS A 11 -2.190 5.192 4.998 1.00 3.38 C ATOM 162 CD LYS A 11 -1.673 6.304 5.893 1.00 4.36 C ATOM 163 CE LYS A 11 -0.609 7.134 5.200 1.00 5.17 C ATOM 164 NZ LYS A 11 0.053 8.077 6.136 1.00 6.02 N ATOM 0 H LYS A 11 -2.699 3.534 1.311 1.00 1.77 H new ATOM 0 HA LYS A 11 -3.668 3.773 3.423 1.00 2.28 H new ATOM 0 HB2 LYS A 11 -2.531 6.540 3.376 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -3.958 6.190 4.331 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -2.757 4.477 5.593 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -1.349 4.650 4.565 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -2.501 6.948 6.189 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -1.262 5.874 6.806 1.00 4.36 H new ATOM 0 HE2 LYS A 11 0.138 6.473 4.761 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -1.061 7.693 4.380 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 0.773 8.626 5.624 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -0.656 8.724 6.536 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 0.506 7.543 6.905 1.00 6.02 H new ATOM 178 N ASN A 12 -4.601 5.604 0.927 1.00 3.38 N ATOM 179 CA ASN A 12 -5.723 5.986 0.090 1.00 4.48 C ATOM 180 C ASN A 12 -5.613 5.280 -1.253 1.00 5.03 C ATOM 181 O ASN A 12 -6.120 4.145 -1.364 1.00 5.37 O ATOM 182 CB ASN A 12 -5.769 7.506 -0.100 1.00 5.23 C ATOM 183 CG ASN A 12 -6.899 7.942 -1.015 1.00 6.47 C ATOM 184 OD1 ASN A 12 -7.929 7.274 -1.117 1.00 7.00 O ATOM 185 ND2 ASN A 12 -6.722 9.074 -1.674 1.00 7.19 N ATOM 186 OXT ASN A 12 -4.985 5.836 -2.179 1.00 5.49 O ATOM 0 H ASN A 12 -3.690 5.714 0.481 1.00 3.38 H new ATOM 0 HA ASN A 12 -6.650 5.685 0.579 1.00 4.48 H new ATOM 0 HB2 ASN A 12 -5.886 7.987 0.871 1.00 5.23 H new ATOM 0 HB3 ASN A 12 -4.819 7.847 -0.513 1.00 5.23 H new ATOM 0 HD21 ASN A 12 -7.453 9.423 -2.294 1.00 7.19 H new ATOM 0 HD22 ASN A 12 -5.854 9.599 -1.563 1.00 7.19 H new TER 193 ASN A 12