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= -0.141 K(o=-0.14,f=-0.79) USER MOD Single : A 9 ASN : amide:sc= -1.94! K(o=-1.9!,f=-0.29) USER MOD Single : A 12 THR OG1 : rot -43:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 34.790 11.689 5.667 1.00 13.72 N ATOM 19 CA LYS A 2 34.711 13.136 5.512 1.00 13.19 C ATOM 20 C LYS A 2 33.371 13.540 4.911 1.00 12.05 C ATOM 21 O LYS A 2 33.007 14.718 4.911 1.00 11.96 O ATOM 22 CB LYS A 2 35.850 13.639 4.625 1.00 13.87 C ATOM 23 CG LYS A 2 37.232 13.263 5.137 1.00 14.32 C ATOM 24 CD LYS A 2 38.324 13.767 4.206 1.00 15.08 C ATOM 25 CE LYS A 2 39.704 13.373 4.701 1.00 15.61 C ATOM 26 NZ LYS A 2 40.779 13.856 3.794 1.00 16.09 N ATOM 0 HA LYS A 2 34.802 13.589 6.499 1.00 13.19 H new ATOM 0 HB2 LYS A 2 35.722 13.236 3.620 1.00 13.87 H new ATOM 0 HB3 LYS A 2 35.784 14.724 4.544 1.00 13.87 H new ATOM 0 HG2 LYS A 2 37.379 13.681 6.133 1.00 14.32 H new ATOM 0 HG3 LYS A 2 37.304 12.180 5.232 1.00 14.32 H new ATOM 0 HD2 LYS A 2 38.166 13.363 3.206 1.00 15.08 H new ATOM 0 HD3 LYS A 2 38.262 14.852 4.125 1.00 15.08 H new ATOM 0 HE2 LYS A 2 39.861 13.781 5.699 1.00 15.61 H new ATOM 0 HE3 LYS A 2 39.762 12.288 4.787 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 41.705 13.566 4.168 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 40.644 13.447 2.847 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 40.740 14.893 3.731 1.00 16.09 H new ATOM 40 N LEU A 3 32.636 12.557 4.398 1.00 11.32 N ATOM 41 CA LEU A 3 31.339 12.806 3.794 1.00 10.29 C ATOM 42 C LEU A 3 30.319 11.772 4.258 1.00 9.21 C ATOM 43 O LEU A 3 30.568 10.570 4.204 1.00 9.00 O ATOM 44 CB LEU A 3 31.444 12.793 2.265 1.00 10.27 C ATOM 45 CG LEU A 3 32.500 13.734 1.676 1.00 10.39 C ATOM 46 CD1 LEU A 3 33.862 13.058 1.641 1.00 10.65 C ATOM 47 CD2 LEU A 3 32.093 14.186 0.281 1.00 10.84 C ATOM 0 H LEU A 3 32.922 11.578 4.391 1.00 11.32 H new ATOM 0 HA LEU A 3 31.003 13.793 4.113 1.00 10.29 H new ATOM 0 HB2 LEU A 3 31.665 11.776 1.941 1.00 10.27 H new ATOM 0 HB3 LEU A 3 30.472 13.057 1.848 1.00 10.27 H new ATOM 0 HG LEU A 3 32.571 14.613 2.317 1.00 10.39 H new ATOM 0 HD11 LEU A 3 34.597 13.743 1.219 1.00 10.65 H new ATOM 0 HD12 LEU A 3 34.159 12.785 2.654 1.00 10.65 H new ATOM 0 HD13 LEU A 3 33.807 12.161 1.025 1.00 10.65 H new ATOM 0 HD21 LEU A 3 32.855 14.854 -0.122 1.00 10.84 H new ATOM 0 HD22 LEU A 3 31.993 13.316 -0.368 1.00 10.84 H new ATOM 0 HD23 LEU A 3 31.140 14.712 0.333 1.00 10.84 H new ATOM 59 N LYS A 4 29.171 12.255 4.719 1.00 8.75 N ATOM 60 CA LYS A 4 28.109 11.380 5.203 1.00 7.88 C ATOM 61 C LYS A 4 27.019 11.206 4.148 1.00 6.56 C ATOM 62 O LYS A 4 27.197 11.588 2.993 1.00 6.12 O ATOM 63 CB LYS A 4 27.510 11.953 6.486 1.00 8.37 C ATOM 64 CG LYS A 4 28.529 12.138 7.598 1.00 9.77 C ATOM 65 CD LYS A 4 28.077 13.187 8.605 1.00 10.39 C ATOM 66 CE LYS A 4 26.845 12.734 9.372 1.00 11.36 C ATOM 67 NZ LYS A 4 26.383 13.771 10.336 1.00 12.01 N ATOM 0 H LYS A 4 28.951 13.250 4.768 1.00 8.75 H new ATOM 0 HA LYS A 4 28.539 10.400 5.411 1.00 7.88 H new ATOM 0 HB2 LYS A 4 27.047 12.914 6.264 1.00 8.37 H new ATOM 0 HB3 LYS A 4 26.718 11.291 6.836 1.00 8.37 H new ATOM 0 HG2 LYS A 4 28.688 11.188 8.108 1.00 9.77 H new ATOM 0 HG3 LYS A 4 29.487 12.434 7.169 1.00 9.77 H new ATOM 0 HD2 LYS A 4 28.887 13.392 9.305 1.00 10.39 H new ATOM 0 HD3 LYS A 4 27.860 14.121 8.086 1.00 10.39 H new ATOM 0 HE2 LYS A 4 26.043 12.507 8.670 1.00 11.36 H new ATOM 0 HE3 LYS A 4 27.069 11.812 9.909 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 25.541 13.426 10.840 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 27.140 13.970 11.021 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 26.145 14.642 9.821 1.00 12.01 H new ATOM 81 N GLN A 5 25.896 10.621 4.561 1.00 6.18 N ATOM 82 CA GLN A 5 24.761 10.386 3.668 1.00 5.10 C ATOM 83 C GLN A 5 25.115 9.390 2.568 1.00 4.85 C ATOM 84 O GLN A 5 24.795 8.205 2.668 1.00 5.41 O ATOM 85 CB GLN A 5 24.279 11.701 3.047 1.00 5.37 C ATOM 86 CG GLN A 5 23.728 12.689 4.062 1.00 6.31 C ATOM 87 CD GLN A 5 22.543 12.140 4.832 1.00 6.77 C ATOM 88 OE1 GLN A 5 21.784 11.317 4.320 1.00 6.74 O ATOM 89 NE2 GLN A 5 22.379 12.595 6.067 1.00 7.51 N ATOM 0 H GLN A 5 25.747 10.298 5.517 1.00 6.18 H new ATOM 0 HA GLN A 5 23.956 9.961 4.267 1.00 5.10 H new ATOM 0 HB2 GLN A 5 25.108 12.166 2.513 1.00 5.37 H new ATOM 0 HB3 GLN A 5 23.507 11.483 2.309 1.00 5.37 H new ATOM 0 HG2 GLN A 5 24.517 12.961 4.763 1.00 6.31 H new ATOM 0 HG3 GLN A 5 23.430 13.603 3.548 1.00 6.31 H new ATOM 0 HE21 GLN A 5 23.033 13.277 6.450 1.00 7.51 H new ATOM 0 HE22 GLN A 5 21.599 12.263 6.633 1.00 7.51 H new ATOM 98 N ASP A 6 25.776 9.873 1.519 1.00 4.37 N ATOM 99 CA ASP A 6 26.158 9.018 0.401 1.00 4.44 C ATOM 100 C ASP A 6 27.549 9.370 -0.119 1.00 3.95 C ATOM 101 O ASP A 6 27.743 10.405 -0.757 1.00 4.03 O ATOM 102 CB ASP A 6 25.137 9.143 -0.731 1.00 5.16 C ATOM 103 CG ASP A 6 23.732 8.794 -0.282 1.00 6.02 C ATOM 104 OD1 ASP A 6 23.409 7.589 -0.226 1.00 6.42 O ATOM 105 OD2 ASP A 6 22.954 9.725 0.013 1.00 6.55 O ATOM 0 H ASP A 6 26.057 10.849 1.421 1.00 4.37 H new ATOM 0 HA ASP A 6 26.179 7.989 0.761 1.00 4.44 H new ATOM 0 HB2 ASP A 6 25.150 10.162 -1.117 1.00 5.16 H new ATOM 0 HB3 ASP A 6 25.427 8.487 -1.552 1.00 5.16 H new ATOM 110 N ILE A 7 28.515 8.499 0.162 1.00 4.03 N ATOM 111 CA ILE A 7 29.886 8.707 -0.285 1.00 4.18 C ATOM 112 C ILE A 7 30.033 8.313 -1.750 1.00 4.03 C ATOM 113 O ILE A 7 30.814 8.908 -2.493 1.00 4.59 O ATOM 114 CB ILE A 7 30.892 7.899 0.566 1.00 5.06 C ATOM 115 CG1 ILE A 7 30.832 8.340 2.032 1.00 5.77 C ATOM 116 CG2 ILE A 7 32.304 8.059 0.025 1.00 5.52 C ATOM 117 CD1 ILE A 7 29.656 7.771 2.795 1.00 6.57 C ATOM 0 H ILE A 7 28.372 7.643 0.697 1.00 4.03 H new ATOM 0 HA ILE A 7 30.108 9.767 -0.166 1.00 4.18 H new ATOM 0 HB ILE A 7 30.618 6.846 0.508 1.00 5.06 H new ATOM 0 HG12 ILE A 7 31.755 8.041 2.529 1.00 5.77 H new ATOM 0 HG13 ILE A 7 30.787 9.428 2.072 1.00 5.77 H new ATOM 0 HG21 ILE A 7 32.996 7.482 0.638 1.00 5.52 H new ATOM 0 HG22 ILE A 7 32.343 7.698 -1.003 1.00 5.52 H new ATOM 0 HG23 ILE A 7 32.587 9.111 0.051 1.00 5.52 H new ATOM 0 HD11 ILE A 7 29.683 8.129 3.824 1.00 6.57 H new ATOM 0 HD12 ILE A 7 28.727 8.091 2.324 1.00 6.57 H new ATOM 0 HD13 ILE A 7 29.710 6.682 2.788 1.00 6.57 H new ATOM 129 N LEU A 8 29.267 7.305 -2.158 1.00 3.78 N ATOM 130 CA LEU A 8 29.295 6.822 -3.533 1.00 4.24 C ATOM 131 C LEU A 8 28.100 7.368 -4.302 1.00 4.15 C ATOM 132 O LEU A 8 27.811 6.933 -5.417 1.00 4.91 O ATOM 133 CB LEU A 8 29.288 5.290 -3.570 1.00 5.10 C ATOM 134 CG LEU A 8 30.585 4.604 -3.118 1.00 6.03 C ATOM 135 CD1 LEU A 8 31.768 5.088 -3.944 1.00 6.66 C ATOM 136 CD2 LEU A 8 30.837 4.842 -1.637 1.00 6.63 C ATOM 0 H LEU A 8 28.617 6.805 -1.552 1.00 3.78 H new ATOM 0 HA LEU A 8 30.213 7.174 -4.003 1.00 4.24 H new ATOM 0 HB2 LEU A 8 28.473 4.934 -2.940 1.00 5.10 H new ATOM 0 HB3 LEU A 8 29.067 4.971 -4.589 1.00 5.10 H new ATOM 0 HG LEU A 8 30.471 3.532 -3.277 1.00 6.03 H new ATOM 0 HD11 LEU A 8 32.676 4.589 -3.606 1.00 6.66 H new ATOM 0 HD12 LEU A 8 31.596 4.857 -4.995 1.00 6.66 H new ATOM 0 HD13 LEU A 8 31.880 6.165 -3.823 1.00 6.66 H new ATOM 0 HD21 LEU A 8 31.761 4.346 -1.341 1.00 6.63 H new ATOM 0 HD22 LEU A 8 30.923 5.912 -1.450 1.00 6.63 H new ATOM 0 HD23 LEU A 8 30.007 4.438 -1.057 1.00 6.63 H new ATOM 148 N ASN A 9 27.406 8.325 -3.687 1.00 3.64 N ATOM 149 CA ASN A 9 26.234 8.947 -4.293 1.00 4.09 C ATOM 150 C ASN A 9 25.126 7.927 -4.521 1.00 3.65 C ATOM 151 O ASN A 9 24.186 8.172 -5.278 1.00 4.39 O ATOM 152 CB ASN A 9 26.612 9.620 -5.616 1.00 4.82 C ATOM 153 CG ASN A 9 25.585 10.646 -6.058 1.00 5.28 C ATOM 154 OD1 ASN A 9 25.374 10.850 -7.254 1.00 5.88 O ATOM 155 ND2 ASN A 9 24.946 11.301 -5.095 1.00 5.40 N ATOM 0 H ASN A 9 27.639 8.687 -2.762 1.00 3.64 H new ATOM 0 HA ASN A 9 25.862 9.704 -3.603 1.00 4.09 H new ATOM 0 HB2 ASN A 9 27.583 10.104 -5.510 1.00 4.82 H new ATOM 0 HB3 ASN A 9 26.718 8.860 -6.390 1.00 4.82 H new ATOM 0 HD21 ASN A 9 24.248 12.006 -5.334 1.00 5.40 H new ATOM 0 HD22 ASN A 9 25.153 11.099 -4.117 1.00 5.40 H new ATOM 162 N LEU A 10 25.237 6.781 -3.856 1.00 2.89 N ATOM 163 CA LEU A 10 24.242 5.723 -3.981 1.00 3.16 C ATOM 164 C LEU A 10 23.222 5.819 -2.852 1.00 3.00 C ATOM 165 O LEU A 10 23.457 5.335 -1.744 1.00 3.34 O ATOM 166 CB LEU A 10 24.921 4.351 -3.967 1.00 4.00 C ATOM 167 CG LEU A 10 23.977 3.157 -4.130 1.00 4.95 C ATOM 168 CD1 LEU A 10 23.336 3.162 -5.511 1.00 5.53 C ATOM 169 CD2 LEU A 10 24.724 1.854 -3.892 1.00 5.82 C ATOM 0 H LEU A 10 26.007 6.562 -3.224 1.00 2.89 H new ATOM 0 HA LEU A 10 23.722 5.845 -4.931 1.00 3.16 H new ATOM 0 HB2 LEU A 10 25.661 4.321 -4.767 1.00 4.00 H new ATOM 0 HB3 LEU A 10 25.462 4.241 -3.027 1.00 4.00 H new ATOM 0 HG LEU A 10 23.184 3.242 -3.387 1.00 4.95 H new ATOM 0 HD11 LEU A 10 22.669 2.305 -5.606 1.00 5.53 H new ATOM 0 HD12 LEU A 10 22.766 4.082 -5.644 1.00 5.53 H new ATOM 0 HD13 LEU A 10 24.113 3.103 -6.273 1.00 5.53 H new ATOM 0 HD21 LEU A 10 24.039 1.015 -4.012 1.00 5.82 H new ATOM 0 HD22 LEU A 10 25.537 1.764 -4.612 1.00 5.82 H new ATOM 0 HD23 LEU A 10 25.132 1.848 -2.881 1.00 5.82 H new ATOM 181 N ARG A 11 22.090 6.456 -3.143 1.00 3.22 N ATOM 182 CA ARG A 11 21.027 6.630 -2.157 1.00 3.83 C ATOM 183 C ARG A 11 20.627 5.296 -1.536 1.00 3.89 C ATOM 184 O ARG A 11 20.065 4.429 -2.207 1.00 4.53 O ATOM 185 CB ARG A 11 19.809 7.290 -2.806 1.00 4.72 C ATOM 186 CG ARG A 11 20.129 8.610 -3.491 1.00 5.10 C ATOM 187 CD ARG A 11 18.880 9.265 -4.056 1.00 6.23 C ATOM 188 NE ARG A 11 17.937 9.640 -3.005 1.00 6.90 N ATOM 189 CZ ARG A 11 16.701 10.066 -3.239 1.00 7.99 C ATOM 190 NH1 ARG A 11 16.250 10.162 -4.482 1.00 8.52 N ATOM 191 NH2 ARG A 11 15.912 10.397 -2.225 1.00 8.73 N ATOM 0 H ARG A 11 21.885 6.861 -4.056 1.00 3.22 H new ATOM 0 HA ARG A 11 21.406 7.275 -1.364 1.00 3.83 H new ATOM 0 HB2 ARG A 11 19.380 6.605 -3.537 1.00 4.72 H new ATOM 0 HB3 ARG A 11 19.048 7.460 -2.044 1.00 4.72 H new ATOM 0 HG2 ARG A 11 20.603 9.285 -2.778 1.00 5.10 H new ATOM 0 HG3 ARG A 11 20.846 8.439 -4.294 1.00 5.10 H new ATOM 0 HD2 ARG A 11 19.161 10.152 -4.625 1.00 6.23 H new ATOM 0 HD3 ARG A 11 18.395 8.581 -4.752 1.00 6.23 H new ATOM 0 HE ARG A 11 18.246 9.571 -2.035 1.00 6.90 H new ATOM 0 HH11 ARG A 11 16.853 9.908 -5.264 1.00 8.52 H new ATOM 0 HH12 ARG A 11 15.300 10.490 -4.656 1.00 8.52 H new ATOM 0 HH21 ARG A 11 16.255 10.324 -1.267 1.00 8.73 H new ATOM 0 HH22 ARG A 11 14.963 10.724 -2.403 1.00 8.73 H new ATOM 205 N THR A 12 20.923 5.141 -0.250 1.00 3.70 N ATOM 206 CA THR A 12 20.595 3.918 0.475 1.00 4.16 C ATOM 207 C THR A 12 20.249 4.221 1.931 1.00 3.92 C ATOM 208 O THR A 12 20.119 3.312 2.752 1.00 4.67 O ATOM 209 CB THR A 12 21.758 2.907 0.426 1.00 5.12 C ATOM 210 OG1 THR A 12 21.398 1.706 1.118 1.00 5.44 O ATOM 211 CG2 THR A 12 23.016 3.498 1.044 1.00 5.83 C ATOM 0 H THR A 12 21.391 5.850 0.314 1.00 3.70 H new ATOM 0 HA THR A 12 19.726 3.478 -0.015 1.00 4.16 H new ATOM 0 HB THR A 12 21.961 2.674 -0.619 1.00 5.12 H new ATOM 0 HG1 THR A 12 20.940 1.935 1.954 1.00 5.44 H new ATOM 0 HG21 THR A 12 23.822 2.766 0.998 1.00 5.83 H new ATOM 0 HG22 THR A 12 23.306 4.393 0.493 1.00 5.83 H new ATOM 0 HG23 THR A 12 22.822 3.759 2.084 1.00 5.83 H new ATOM 219 N ASP A 13 20.100 5.506 2.240 1.00 3.22 N ATOM 220 CA ASP A 13 19.771 5.936 3.597 1.00 3.33 C ATOM 221 C ASP A 13 18.290 5.726 3.894 1.00 3.09 C ATOM 222 O ASP A 13 17.827 5.987 5.003 1.00 3.22 O ATOM 223 CB ASP A 13 20.134 7.409 3.788 1.00 3.75 C ATOM 224 CG ASP A 13 21.592 7.690 3.484 1.00 4.30 C ATOM 225 OD1 ASP A 13 22.436 7.495 4.384 1.00 4.64 O ATOM 226 OD2 ASP A 13 21.892 8.110 2.345 1.00 4.78 O ATOM 0 H ASP A 13 20.202 6.268 1.570 1.00 3.22 H new ATOM 0 HA ASP A 13 20.351 5.330 4.292 1.00 3.33 H new ATOM 0 HB2 ASP A 13 19.506 8.022 3.141 1.00 3.75 H new ATOM 0 HB3 ASP A 13 19.917 7.704 4.815 1.00 3.75 H new