USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 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+ 169:sc= -0.0258 (180deg=-0.198) USER MOD Single : A 4 LYS NZ :NH3+ 165:sc= -0.0491 (180deg=-0.292) USER MOD Single : A 5 GLN : amide:sc= -0.0784 K(o=-0.078,f=-0.75) USER MOD Single : A 9 ASN : amide:sc= -5.54! K(o=-5.5!,f=-0.0052) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 12.986 9.121 6.386 1.00 13.72 N ATOM 19 CA LYS A 2 12.455 7.767 6.519 1.00 13.19 C ATOM 20 C LYS A 2 13.409 6.743 5.913 1.00 12.05 C ATOM 21 O LYS A 2 13.411 6.523 4.701 1.00 11.96 O ATOM 22 CB LYS A 2 11.081 7.665 5.852 1.00 13.87 C ATOM 23 CG LYS A 2 10.487 6.267 5.886 1.00 14.32 C ATOM 24 CD LYS A 2 9.159 6.209 5.152 1.00 15.08 C ATOM 25 CE LYS A 2 8.615 4.792 5.099 1.00 15.61 C ATOM 26 NZ LYS A 2 8.403 4.228 6.462 1.00 16.09 N ATOM 0 HA LYS A 2 12.350 7.550 7.582 1.00 13.19 H new ATOM 0 HB2 LYS A 2 10.395 8.353 6.346 1.00 13.87 H new ATOM 0 HB3 LYS A 2 11.166 7.989 4.815 1.00 13.87 H new ATOM 0 HG2 LYS A 2 11.185 5.563 5.434 1.00 14.32 H new ATOM 0 HG3 LYS A 2 10.346 5.955 6.921 1.00 14.32 H new ATOM 0 HD2 LYS A 2 8.438 6.858 5.649 1.00 15.08 H new ATOM 0 HD3 LYS A 2 9.285 6.590 4.139 1.00 15.08 H new ATOM 0 HE2 LYS A 2 7.672 4.785 4.552 1.00 15.61 H new ATOM 0 HE3 LYS A 2 9.308 4.157 4.547 1.00 15.61 H new ATOM 0 HZ1 LYS A 2 7.862 3.342 6.391 1.00 16.09 H new ATOM 0 HZ2 LYS A 2 9.324 4.037 6.906 1.00 16.09 H new ATOM 0 HZ3 LYS A 2 7.874 4.911 7.042 1.00 16.09 H new ATOM 40 N LEU A 3 14.218 6.120 6.771 1.00 11.32 N ATOM 41 CA LEU A 3 15.187 5.115 6.338 1.00 10.29 C ATOM 42 C LEU A 3 16.257 5.732 5.441 1.00 9.21 C ATOM 43 O LEU A 3 15.965 6.582 4.599 1.00 9.00 O ATOM 44 CB LEU A 3 14.484 3.967 5.605 1.00 10.27 C ATOM 45 CG LEU A 3 15.377 2.780 5.242 1.00 10.39 C ATOM 46 CD1 LEU A 3 15.936 2.124 6.496 1.00 10.65 C ATOM 47 CD2 LEU A 3 14.603 1.768 4.410 1.00 10.84 C ATOM 0 H LEU A 3 14.220 6.296 7.776 1.00 11.32 H new ATOM 0 HA LEU A 3 15.674 4.718 7.229 1.00 10.29 H new ATOM 0 HB2 LEU A 3 13.665 3.607 6.228 1.00 10.27 H new ATOM 0 HB3 LEU A 3 14.040 4.360 4.690 1.00 10.27 H new ATOM 0 HG LEU A 3 16.213 3.149 4.648 1.00 10.39 H new ATOM 0 HD11 LEU A 3 16.568 1.282 6.215 1.00 10.65 H new ATOM 0 HD12 LEU A 3 16.526 2.851 7.055 1.00 10.65 H new ATOM 0 HD13 LEU A 3 15.114 1.769 7.118 1.00 10.65 H new ATOM 0 HD21 LEU A 3 15.253 0.929 4.160 1.00 10.84 H new ATOM 0 HD22 LEU A 3 13.747 1.407 4.980 1.00 10.84 H new ATOM 0 HD23 LEU A 3 14.254 2.242 3.493 1.00 10.84 H new ATOM 59 N LYS A 4 17.497 5.297 5.629 1.00 8.75 N ATOM 60 CA LYS A 4 18.614 5.809 4.844 1.00 7.88 C ATOM 61 C LYS A 4 19.099 4.771 3.835 1.00 6.56 C ATOM 62 O LYS A 4 18.775 3.589 3.940 1.00 6.12 O ATOM 63 CB LYS A 4 19.764 6.217 5.767 1.00 8.37 C ATOM 64 CG LYS A 4 19.345 7.167 6.879 1.00 9.77 C ATOM 65 CD LYS A 4 18.748 8.450 6.322 1.00 10.39 C ATOM 66 CE LYS A 4 18.401 9.430 7.430 1.00 11.36 C ATOM 67 NZ LYS A 4 19.608 9.865 8.184 1.00 12.01 N ATOM 0 H LYS A 4 17.755 4.591 6.318 1.00 8.75 H new ATOM 0 HA LYS A 4 18.267 6.684 4.294 1.00 7.88 H new ATOM 0 HB2 LYS A 4 20.198 5.321 6.210 1.00 8.37 H new ATOM 0 HB3 LYS A 4 20.546 6.689 5.172 1.00 8.37 H new ATOM 0 HG2 LYS A 4 18.616 6.675 7.523 1.00 9.77 H new ATOM 0 HG3 LYS A 4 20.209 7.406 7.499 1.00 9.77 H new ATOM 0 HD2 LYS A 4 19.455 8.913 5.634 1.00 10.39 H new ATOM 0 HD3 LYS A 4 17.851 8.216 5.748 1.00 10.39 H new ATOM 0 HE2 LYS A 4 17.907 10.302 7.002 1.00 11.36 H new ATOM 0 HE3 LYS A 4 17.692 8.966 8.116 1.00 11.36 H new ATOM 0 HZ1 LYS A 4 19.379 10.707 8.750 1.00 12.01 H new ATOM 0 HZ2 LYS A 4 19.919 9.098 8.814 1.00 12.01 H new ATOM 0 HZ3 LYS A 4 20.371 10.094 7.516 1.00 12.01 H new ATOM 81 N GLN A 5 19.883 5.226 2.862 1.00 6.18 N ATOM 82 CA GLN A 5 20.414 4.342 1.833 1.00 5.10 C ATOM 83 C GLN A 5 21.559 3.499 2.379 1.00 4.85 C ATOM 84 O GLN A 5 22.108 3.791 3.441 1.00 5.41 O ATOM 85 CB GLN A 5 20.891 5.157 0.628 1.00 5.37 C ATOM 86 CG GLN A 5 21.964 6.178 0.970 1.00 6.31 C ATOM 87 CD GLN A 5 22.475 6.917 -0.250 1.00 6.77 C ATOM 88 OE1 GLN A 5 23.442 6.495 -0.885 1.00 6.74 O ATOM 89 NE2 GLN A 5 21.827 8.027 -0.587 1.00 7.51 N ATOM 0 H GLN A 5 20.164 6.202 2.766 1.00 6.18 H new ATOM 0 HA GLN A 5 19.615 3.672 1.515 1.00 5.10 H new ATOM 0 HB2 GLN A 5 21.278 4.476 -0.130 1.00 5.37 H new ATOM 0 HB3 GLN A 5 20.038 5.673 0.188 1.00 5.37 H new ATOM 0 HG2 GLN A 5 21.562 6.897 1.684 1.00 6.31 H new ATOM 0 HG3 GLN A 5 22.797 5.674 1.460 1.00 6.31 H new ATOM 0 HE21 GLN A 5 21.030 8.341 -0.033 1.00 7.51 H new ATOM 0 HE22 GLN A 5 22.126 8.565 -1.400 1.00 7.51 H new ATOM 98 N ASP A 6 21.918 2.452 1.642 1.00 4.37 N ATOM 99 CA ASP A 6 22.998 1.561 2.049 1.00 4.44 C ATOM 100 C ASP A 6 23.650 0.911 0.828 1.00 3.95 C ATOM 101 O ASP A 6 23.521 1.411 -0.289 1.00 4.03 O ATOM 102 CB ASP A 6 22.465 0.491 3.006 1.00 5.16 C ATOM 103 CG ASP A 6 21.605 -0.542 2.303 1.00 6.02 C ATOM 104 OD1 ASP A 6 20.402 -0.275 2.100 1.00 6.55 O ATOM 105 OD2 ASP A 6 22.136 -1.617 1.957 1.00 6.42 O ATOM 0 H ASP A 6 21.475 2.200 0.758 1.00 4.37 H new ATOM 0 HA ASP A 6 23.756 2.148 2.567 1.00 4.44 H new ATOM 0 HB2 ASP A 6 23.304 -0.009 3.491 1.00 5.16 H new ATOM 0 HB3 ASP A 6 21.882 0.970 3.793 1.00 5.16 H new ATOM 110 N ILE A 7 24.344 -0.203 1.045 1.00 4.03 N ATOM 111 CA ILE A 7 25.017 -0.915 -0.038 1.00 4.18 C ATOM 112 C ILE A 7 24.027 -1.786 -0.818 1.00 4.03 C ATOM 113 O ILE A 7 24.396 -2.820 -1.378 1.00 4.59 O ATOM 114 CB ILE A 7 26.155 -1.805 0.502 1.00 5.06 C ATOM 115 CG1 ILE A 7 26.932 -1.075 1.606 1.00 5.77 C ATOM 116 CG2 ILE A 7 27.099 -2.208 -0.626 1.00 5.52 C ATOM 117 CD1 ILE A 7 27.957 -1.946 2.304 1.00 6.57 C ATOM 0 H ILE A 7 24.455 -0.633 1.963 1.00 4.03 H new ATOM 0 HA ILE A 7 25.439 -0.163 -0.704 1.00 4.18 H new ATOM 0 HB ILE A 7 25.712 -2.706 0.925 1.00 5.06 H new ATOM 0 HG12 ILE A 7 27.436 -0.211 1.173 1.00 5.77 H new ATOM 0 HG13 ILE A 7 26.226 -0.695 2.345 1.00 5.77 H new ATOM 0 HG21 ILE A 7 27.896 -2.836 -0.227 1.00 5.52 H new ATOM 0 HG22 ILE A 7 26.545 -2.763 -1.383 1.00 5.52 H new ATOM 0 HG23 ILE A 7 27.532 -1.314 -1.075 1.00 5.52 H new ATOM 0 HD11 ILE A 7 28.467 -1.364 3.071 1.00 6.57 H new ATOM 0 HD12 ILE A 7 27.457 -2.797 2.767 1.00 6.57 H new ATOM 0 HD13 ILE A 7 28.685 -2.305 1.577 1.00 6.57 H new ATOM 129 N LEU A 8 22.771 -1.359 -0.856 1.00 3.78 N ATOM 130 CA LEU A 8 21.731 -2.097 -1.568 1.00 4.24 C ATOM 131 C LEU A 8 20.829 -1.153 -2.355 1.00 4.15 C ATOM 132 O LEU A 8 19.959 -1.593 -3.107 1.00 4.91 O ATOM 133 CB LEU A 8 20.892 -2.917 -0.585 1.00 5.10 C ATOM 134 CG LEU A 8 21.631 -4.066 0.104 1.00 6.03 C ATOM 135 CD1 LEU A 8 20.825 -4.579 1.286 1.00 6.66 C ATOM 136 CD2 LEU A 8 21.904 -5.191 -0.882 1.00 6.63 C ATOM 0 H LEU A 8 22.446 -0.505 -0.402 1.00 3.78 H new ATOM 0 HA LEU A 8 22.221 -2.771 -2.271 1.00 4.24 H new ATOM 0 HB2 LEU A 8 20.501 -2.247 0.181 1.00 5.10 H new ATOM 0 HB3 LEU A 8 20.034 -3.326 -1.118 1.00 5.10 H new ATOM 0 HG LEU A 8 22.586 -3.692 0.472 1.00 6.03 H new ATOM 0 HD11 LEU A 8 21.363 -5.396 1.766 1.00 6.66 H new ATOM 0 HD12 LEU A 8 20.676 -3.772 2.003 1.00 6.66 H new ATOM 0 HD13 LEU A 8 19.856 -4.938 0.938 1.00 6.66 H new ATOM 0 HD21 LEU A 8 22.430 -6.000 -0.375 1.00 6.63 H new ATOM 0 HD22 LEU A 8 20.960 -5.565 -1.278 1.00 6.63 H new ATOM 0 HD23 LEU A 8 22.518 -4.816 -1.701 1.00 6.63 H new ATOM 148 N ASN A 9 21.042 0.148 -2.176 1.00 3.64 N ATOM 149 CA ASN A 9 20.245 1.154 -2.869 1.00 4.09 C ATOM 150 C ASN A 9 20.883 2.534 -2.754 1.00 3.65 C ATOM 151 O ASN A 9 20.188 3.548 -2.671 1.00 4.39 O ATOM 152 CB ASN A 9 18.818 1.187 -2.308 1.00 4.82 C ATOM 153 CG ASN A 9 18.753 1.698 -0.879 1.00 5.28 C ATOM 154 OD1 ASN A 9 17.788 2.356 -0.490 1.00 5.88 O ATOM 155 ND2 ASN A 9 19.774 1.394 -0.084 1.00 5.40 N ATOM 0 H ASN A 9 21.759 0.529 -1.558 1.00 3.64 H new ATOM 0 HA ASN A 9 20.205 0.881 -3.924 1.00 4.09 H new ATOM 0 HB2 ASN A 9 18.199 1.820 -2.943 1.00 4.82 H new ATOM 0 HB3 ASN A 9 18.394 0.184 -2.349 1.00 4.82 H new ATOM 0 HD21 ASN A 9 19.776 1.708 0.886 1.00 5.40 H new ATOM 0 HD22 ASN A 9 20.555 0.846 -0.444 1.00 5.40 H new ATOM 162 N LEU A 10 22.213 2.573 -2.766 1.00 2.89 N ATOM 163 CA LEU A 10 22.944 3.836 -2.667 1.00 3.16 C ATOM 164 C LEU A 10 22.780 4.669 -3.935 1.00 3.00 C ATOM 165 O LEU A 10 23.415 5.713 -4.090 1.00 3.34 O ATOM 166 CB LEU A 10 24.433 3.579 -2.397 1.00 4.00 C ATOM 167 CG LEU A 10 25.282 3.251 -3.629 1.00 4.95 C ATOM 168 CD1 LEU A 10 26.754 3.185 -3.254 1.00 5.53 C ATOM 169 CD2 LEU A 10 24.838 1.941 -4.265 1.00 5.82 C ATOM 0 H LEU A 10 22.807 1.747 -2.843 1.00 2.89 H new ATOM 0 HA LEU A 10 22.525 4.397 -1.832 1.00 3.16 H new ATOM 0 HB2 LEU A 10 24.853 4.460 -1.912 1.00 4.00 H new ATOM 0 HB3 LEU A 10 24.519 2.755 -1.689 1.00 4.00 H new ATOM 0 HG LEU A 10 25.141 4.047 -4.360 1.00 4.95 H new ATOM 0 HD11 LEU A 10 27.345 2.951 -4.140 1.00 5.53 H new ATOM 0 HD12 LEU A 10 27.070 4.147 -2.850 1.00 5.53 H new ATOM 0 HD13 LEU A 10 26.904 2.410 -2.503 1.00 5.53 H new ATOM 0 HD21 LEU A 10 25.457 1.732 -5.137 1.00 5.82 H new ATOM 0 HD22 LEU A 10 24.944 1.132 -3.543 1.00 5.82 H new ATOM 0 HD23 LEU A 10 23.795 2.020 -4.571 1.00 5.82 H new ATOM 181 N ARG A 11 21.923 4.202 -4.835 1.00 3.22 N ATOM 182 CA ARG A 11 21.669 4.899 -6.090 1.00 3.83 C ATOM 183 C ARG A 11 21.031 6.260 -5.842 1.00 3.89 C ATOM 184 O ARG A 11 21.709 7.289 -5.855 1.00 4.53 O ATOM 185 CB ARG A 11 20.768 4.054 -6.992 1.00 4.72 C ATOM 186 CG ARG A 11 21.385 2.724 -7.395 1.00 5.10 C ATOM 187 CD ARG A 11 20.416 1.887 -8.215 1.00 6.23 C ATOM 188 NE ARG A 11 21.025 0.642 -8.677 1.00 6.90 N ATOM 189 CZ ARG A 11 20.331 -0.379 -9.171 1.00 7.99 C ATOM 190 NH1 ARG A 11 19.010 -0.309 -9.257 1.00 8.52 N ATOM 191 NH2 ARG A 11 20.960 -1.471 -9.580 1.00 8.73 N ATOM 0 H ARG A 11 21.390 3.340 -4.718 1.00 3.22 H new ATOM 0 HA ARG A 11 22.626 5.056 -6.588 1.00 3.83 H new ATOM 0 HB2 ARG A 11 19.826 3.867 -6.477 1.00 4.72 H new ATOM 0 HB3 ARG A 11 20.532 4.623 -7.891 1.00 4.72 H new ATOM 0 HG2 ARG A 11 22.292 2.902 -7.972 1.00 5.10 H new ATOM 0 HG3 ARG A 11 21.679 2.172 -6.502 1.00 5.10 H new ATOM 0 HD2 ARG A 11 19.535 1.659 -7.614 1.00 6.23 H new ATOM 0 HD3 ARG A 11 20.075 2.465 -9.074 1.00 6.23 H new ATOM 0 HE ARG A 11 22.039 0.551 -8.617 1.00 6.90 H new ATOM 0 HH11 ARG A 11 18.522 0.530 -8.944 1.00 8.52 H new ATOM 0 HH12 ARG A 11 18.481 -1.094 -9.637 1.00 8.52 H new ATOM 0 HH21 ARG A 11 21.976 -1.528 -9.516 1.00 8.73 H new ATOM 0 HH22 ARG A 11 20.428 -2.254 -9.959 1.00 8.73 H new ATOM 205 N THR A 12 19.727 6.255 -5.615 1.00 3.70 N ATOM 206 CA THR A 12 18.985 7.485 -5.358 1.00 4.16 C ATOM 207 C THR A 12 18.142 7.358 -4.095 1.00 3.92 C ATOM 208 O THR A 12 17.346 8.244 -3.778 1.00 4.67 O ATOM 209 CB THR A 12 18.067 7.845 -6.541 1.00 5.12 C ATOM 210 OG1 THR A 12 17.200 6.744 -6.840 1.00 5.44 O ATOM 211 CG2 THR A 12 18.884 8.203 -7.773 1.00 5.83 C ATOM 0 H THR A 12 19.156 5.410 -5.603 1.00 3.70 H new ATOM 0 HA THR A 12 19.720 8.279 -5.226 1.00 4.16 H new ATOM 0 HB THR A 12 17.470 8.712 -6.258 1.00 5.12 H new ATOM 0 HG1 THR A 12 16.618 6.981 -7.592 1.00 5.44 H new ATOM 0 HG21 THR A 12 18.213 8.453 -8.595 1.00 5.83 H new ATOM 0 HG22 THR A 12 19.521 9.059 -7.551 1.00 5.83 H new ATOM 0 HG23 THR A 12 19.505 7.353 -8.058 1.00 5.83 H new ATOM 219 N ASP A 13 18.327 6.253 -3.376 1.00 3.22 N ATOM 220 CA ASP A 13 17.589 6.000 -2.143 1.00 3.33 C ATOM 221 C ASP A 13 16.083 6.065 -2.381 1.00 3.09 C ATOM 222 O ASP A 13 15.461 7.114 -2.208 1.00 3.22 O ATOM 223 CB ASP A 13 17.994 7.005 -1.064 1.00 3.75 C ATOM 224 CG ASP A 13 17.269 6.769 0.248 1.00 4.30 C ATOM 225 OD1 ASP A 13 16.179 7.346 0.438 1.00 4.78 O ATOM 226 OD2 ASP A 13 17.796 6.003 1.085 1.00 4.64 O ATOM 0 H ASP A 13 18.985 5.516 -3.629 1.00 3.22 H new ATOM 0 HA ASP A 13 17.838 4.995 -1.803 1.00 3.33 H new ATOM 0 HB2 ASP A 13 19.069 6.942 -0.898 1.00 3.75 H new ATOM 0 HB3 ASP A 13 17.784 8.015 -1.415 1.00 3.75 H new