USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 75 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 LYS N :NH3+ 167:sc= -0.0368 (180deg=-0.392) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.00885) USER MOD Single : A 5 ASN : amide:sc= -0.334 X(o=-0.33,f=-0.0013) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.646 -1.457 1.179 1.00 5.41 N ATOM 2 CA LYS A 1 0.504 -0.507 0.082 1.00 14.20 C ATOM 3 C LYS A 1 1.127 -1.056 -1.197 1.00 41.43 C ATOM 4 O LYS A 1 1.571 -0.296 -2.059 1.00 34.01 O ATOM 5 CB LYS A 1 1.156 0.828 0.448 1.00 52.41 C ATOM 6 CG LYS A 1 2.674 0.781 0.458 1.00 11.21 C ATOM 7 CD LYS A 1 3.262 1.925 1.267 1.00 31.25 C ATOM 8 CE LYS A 1 4.719 1.667 1.619 1.00 1.22 C ATOM 9 NZ LYS A 1 4.855 0.739 2.776 1.00 53.21 N ATOM 0 H1 LYS A 1 0.419 -0.986 2.078 1.00 5.41 H new ATOM 0 H2 LYS A 1 -0.004 -2.255 1.033 1.00 5.41 H new ATOM 0 H3 LYS A 1 1.624 -1.809 1.209 1.00 5.41 H new ATOM 0 HA LYS A 1 -0.560 -0.348 -0.092 1.00 14.20 H new ATOM 0 HB2 LYS A 1 0.829 1.589 -0.261 1.00 52.41 H new ATOM 0 HB3 LYS A 1 0.804 1.137 1.432 1.00 52.41 H new ATOM 0 HG2 LYS A 1 3.007 -0.169 0.875 1.00 11.21 H new ATOM 0 HG3 LYS A 1 3.047 0.828 -0.565 1.00 11.21 H new ATOM 0 HD2 LYS A 1 3.182 2.852 0.699 1.00 31.25 H new ATOM 0 HD3 LYS A 1 2.684 2.060 2.181 1.00 31.25 H new ATOM 0 HE2 LYS A 1 5.232 1.247 0.754 1.00 1.22 H new ATOM 0 HE3 LYS A 1 5.209 2.612 1.852 1.00 1.22 H new ATOM 0 HZ1 LYS A 1 5.863 0.589 2.984 1.00 53.21 H new ATOM 0 HZ2 LYS A 1 4.387 1.151 3.608 1.00 53.21 H new ATOM 0 HZ3 LYS A 1 4.410 -0.172 2.544 1.00 53.21 H new ATOM 23 N PHE A 2 1.157 -2.379 -1.315 1.00 54.15 N ATOM 24 CA PHE A 2 1.725 -3.029 -2.490 1.00 63.03 C ATOM 25 C PHE A 2 0.670 -3.857 -3.218 1.00 23.32 C ATOM 26 O PHE A 2 0.974 -4.900 -3.796 1.00 51.34 O ATOM 27 CB PHE A 2 2.901 -3.921 -2.087 1.00 22.03 C ATOM 28 CG PHE A 2 3.905 -3.229 -1.209 1.00 72.22 C ATOM 29 CD1 PHE A 2 4.648 -2.164 -1.691 1.00 2.11 C ATOM 30 CD2 PHE A 2 4.105 -3.645 0.097 1.00 2.34 C ATOM 31 CE1 PHE A 2 5.572 -1.525 -0.886 1.00 4.21 C ATOM 32 CE2 PHE A 2 5.028 -3.009 0.907 1.00 35.31 C ATOM 33 CZ PHE A 2 5.763 -1.949 0.415 1.00 51.25 C ATOM 0 H PHE A 2 0.795 -3.022 -0.611 1.00 54.15 H new ATOM 0 HA PHE A 2 2.082 -2.252 -3.167 1.00 63.03 H new ATOM 0 HB2 PHE A 2 2.519 -4.799 -1.566 1.00 22.03 H new ATOM 0 HB3 PHE A 2 3.402 -4.277 -2.987 1.00 22.03 H new ATOM 0 HD1 PHE A 2 4.504 -1.829 -2.708 1.00 2.11 H new ATOM 0 HD2 PHE A 2 3.534 -4.475 0.487 1.00 2.34 H new ATOM 0 HE1 PHE A 2 6.144 -0.695 -1.274 1.00 4.21 H new ATOM 0 HE2 PHE A 2 5.174 -3.341 1.924 1.00 35.31 H new ATOM 0 HZ PHE A 2 6.486 -1.452 1.046 1.00 51.25 H new ATOM 43 N GLY A 3 -0.572 -3.385 -3.183 1.00 51.21 N ATOM 44 CA GLY A 3 -1.654 -4.093 -3.841 1.00 61.55 C ATOM 45 C GLY A 3 -1.984 -3.513 -5.202 1.00 41.22 C ATOM 46 O GLY A 3 -3.104 -3.659 -5.693 1.00 45.43 O ATOM 0 H GLY A 3 -0.848 -2.524 -2.710 1.00 51.21 H new ATOM 0 HA2 GLY A 3 -1.382 -5.143 -3.953 1.00 61.55 H new ATOM 0 HA3 GLY A 3 -2.542 -4.060 -3.210 1.00 61.55 H new ATOM 50 N LYS A 4 -1.008 -2.851 -5.814 1.00 3.54 N ATOM 51 CA LYS A 4 -1.199 -2.245 -7.126 1.00 3.50 C ATOM 52 C LYS A 4 -1.169 -3.303 -8.224 1.00 25.23 C ATOM 53 O LYS A 4 -1.763 -3.126 -9.286 1.00 34.22 O ATOM 54 CB LYS A 4 -0.118 -1.193 -7.387 1.00 41.11 C ATOM 55 CG LYS A 4 -0.009 -0.781 -8.845 1.00 73.51 C ATOM 56 CD LYS A 4 1.123 -1.511 -9.547 1.00 65.15 C ATOM 57 CE LYS A 4 2.197 -0.545 -10.025 1.00 22.41 C ATOM 58 NZ LYS A 4 2.885 0.125 -8.887 1.00 43.54 N ATOM 0 H LYS A 4 -0.076 -2.721 -5.422 1.00 3.54 H new ATOM 0 HA LYS A 4 -2.177 -1.763 -7.137 1.00 3.50 H new ATOM 0 HB2 LYS A 4 -0.329 -0.310 -6.784 1.00 41.11 H new ATOM 0 HB3 LYS A 4 0.844 -1.583 -7.056 1.00 41.11 H new ATOM 0 HG2 LYS A 4 -0.950 -0.990 -9.355 1.00 73.51 H new ATOM 0 HG3 LYS A 4 0.156 0.295 -8.909 1.00 73.51 H new ATOM 0 HD2 LYS A 4 1.564 -2.240 -8.867 1.00 65.15 H new ATOM 0 HD3 LYS A 4 0.727 -2.067 -10.397 1.00 65.15 H new ATOM 0 HE2 LYS A 4 2.929 -1.084 -10.626 1.00 22.41 H new ATOM 0 HE3 LYS A 4 1.747 0.208 -10.672 1.00 22.41 H new ATOM 0 HZ1 LYS A 4 3.686 0.683 -9.246 1.00 43.54 H new ATOM 0 HZ2 LYS A 4 2.216 0.754 -8.398 1.00 43.54 H new ATOM 0 HZ3 LYS A 4 3.234 -0.593 -8.221 1.00 43.54 H new ATOM 72 N ASN A 5 -0.473 -4.404 -7.959 1.00 22.22 N ATOM 73 CA ASN A 5 -0.366 -5.492 -8.924 1.00 54.14 C ATOM 74 C ASN A 5 -0.972 -6.776 -8.366 1.00 73.13 C ATOM 75 O ASN A 5 -0.488 -7.874 -8.639 1.00 64.53 O ATOM 76 CB ASN A 5 1.098 -5.727 -9.300 1.00 1.11 C ATOM 77 CG ASN A 5 1.958 -6.058 -8.095 1.00 51.13 C ATOM 78 OD1 ASN A 5 2.259 -7.223 -7.835 1.00 10.11 O ATOM 79 ND2 ASN A 5 2.357 -5.031 -7.354 1.00 22.34 N ATOM 0 H ASN A 5 0.025 -4.566 -7.084 1.00 22.22 H new ATOM 0 HA ASN A 5 -0.922 -5.207 -9.817 1.00 54.14 H new ATOM 0 HB2 ASN A 5 1.159 -6.542 -10.021 1.00 1.11 H new ATOM 0 HB3 ASN A 5 1.492 -4.837 -9.791 1.00 1.11 H new ATOM 0 HD21 ASN A 5 2.938 -5.191 -6.531 1.00 22.34 H new ATOM 0 HD22 ASN A 5 2.083 -4.082 -7.608 1.00 22.34 H new ATOM 86 N LYS A 6 -2.036 -6.630 -7.583 1.00 63.31 N ATOM 87 CA LYS A 6 -2.711 -7.777 -6.987 1.00 65.21 C ATOM 88 C LYS A 6 -3.862 -8.249 -7.869 1.00 34.24 C ATOM 89 O LYS A 6 -4.000 -9.442 -8.140 1.00 54.10 O ATOM 90 CB LYS A 6 -3.234 -7.420 -5.594 1.00 43.21 C ATOM 91 CG LYS A 6 -2.765 -8.370 -4.506 1.00 22.10 C ATOM 92 CD LYS A 6 -1.827 -7.680 -3.530 1.00 24.54 C ATOM 93 CE LYS A 6 -1.363 -8.631 -2.436 1.00 53.22 C ATOM 94 NZ LYS A 6 0.071 -8.425 -2.094 1.00 65.52 N ATOM 0 H LYS A 6 -2.449 -5.728 -7.346 1.00 63.31 H new ATOM 0 HA LYS A 6 -1.988 -8.588 -6.899 1.00 65.21 H new ATOM 0 HB2 LYS A 6 -2.915 -6.408 -5.344 1.00 43.21 H new ATOM 0 HB3 LYS A 6 -4.324 -7.414 -5.615 1.00 43.21 H new ATOM 0 HG2 LYS A 6 -3.628 -8.762 -3.967 1.00 22.10 H new ATOM 0 HG3 LYS A 6 -2.258 -9.222 -4.959 1.00 22.10 H new ATOM 0 HD2 LYS A 6 -0.962 -7.292 -4.068 1.00 24.54 H new ATOM 0 HD3 LYS A 6 -2.332 -6.825 -3.080 1.00 24.54 H new ATOM 0 HE2 LYS A 6 -1.973 -8.485 -1.545 1.00 53.22 H new ATOM 0 HE3 LYS A 6 -1.515 -9.660 -2.761 1.00 53.22 H new ATOM 0 HZ1 LYS A 6 0.349 -9.091 -1.345 1.00 65.52 H new ATOM 0 HZ2 LYS A 6 0.656 -8.589 -2.938 1.00 65.52 H new ATOM 0 HZ3 LYS A 6 0.212 -7.450 -1.759 1.00 65.52 H new ATOM 108 N SER A 7 -4.686 -7.306 -8.314 1.00 11.32 N ATOM 109 CA SER A 7 -5.827 -7.626 -9.163 1.00 54.11 C ATOM 110 C SER A 7 -5.371 -7.984 -10.574 1.00 60.41 C ATOM 111 O SER A 7 -5.715 -9.044 -11.099 1.00 43.41 O ATOM 112 CB SER A 7 -6.799 -6.446 -9.214 1.00 14.42 C ATOM 113 OG SER A 7 -7.601 -6.394 -8.046 1.00 64.20 O ATOM 0 H SER A 7 -4.585 -6.314 -8.100 1.00 11.32 H new ATOM 0 HA SER A 7 -6.336 -8.489 -8.734 1.00 54.11 H new ATOM 0 HB2 SER A 7 -6.241 -5.515 -9.317 1.00 14.42 H new ATOM 0 HB3 SER A 7 -7.437 -6.534 -10.093 1.00 14.42 H new ATOM 0 HG SER A 7 -8.212 -5.630 -8.103 1.00 64.20 H new ATOM 119 N ARG A 8 -4.594 -7.094 -11.182 1.00 54.32 N ATOM 120 CA ARG A 8 -4.091 -7.314 -12.533 1.00 33.34 C ATOM 121 C ARG A 8 -3.095 -8.470 -12.560 1.00 11.14 C ATOM 122 O ARG A 8 -3.149 -9.368 -11.719 1.00 44.02 O ATOM 123 CB ARG A 8 -3.429 -6.043 -13.067 1.00 23.21 C ATOM 124 CG ARG A 8 -4.410 -4.917 -13.347 1.00 42.32 C ATOM 125 CD ARG A 8 -3.735 -3.754 -14.058 1.00 61.34 C ATOM 126 NE ARG A 8 -4.377 -3.445 -15.333 1.00 34.01 N ATOM 127 CZ ARG A 8 -3.872 -2.600 -16.225 1.00 12.24 C ATOM 128 NH1 ARG A 8 -2.724 -1.983 -15.982 1.00 22.20 N ATOM 129 NH2 ARG A 8 -4.516 -2.370 -17.362 1.00 21.30 N ATOM 0 H ARG A 8 -4.299 -6.213 -10.760 1.00 54.32 H new ATOM 0 HA ARG A 8 -4.936 -7.570 -13.172 1.00 33.34 H new ATOM 0 HB2 ARG A 8 -2.689 -5.698 -12.345 1.00 23.21 H new ATOM 0 HB3 ARG A 8 -2.891 -6.282 -13.985 1.00 23.21 H new ATOM 0 HG2 ARG A 8 -5.231 -5.292 -13.958 1.00 42.32 H new ATOM 0 HG3 ARG A 8 -4.844 -4.569 -12.409 1.00 42.32 H new ATOM 0 HD2 ARG A 8 -3.760 -2.873 -13.417 1.00 61.34 H new ATOM 0 HD3 ARG A 8 -2.686 -3.994 -14.229 1.00 61.34 H new ATOM 0 HE ARG A 8 -5.262 -3.903 -15.550 1.00 34.01 H new ATOM 0 HH11 ARG A 8 -2.227 -2.157 -15.109 1.00 22.20 H new ATOM 0 HH12 ARG A 8 -2.338 -1.335 -16.668 1.00 22.20 H new ATOM 0 HH21 ARG A 8 -5.400 -2.842 -17.552 1.00 21.30 H new ATOM 0 HH22 ARG A 8 -4.127 -1.721 -18.046 1.00 21.30 H new TER 143 ARG A 8