USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 96 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 Set 1.1: A 4 ASN : amide:sc= 0.803 X(o=1.5,f=1.6) USER MOD Set 1.2: A 7 THR OG1 : rot 170:sc= 0.715 USER MOD Single : A 1 LYS N :NH3+ -122:sc= 0.0278 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -150:sc= 0 (180deg=-1.34) USER MOD Single : A 11 THR OG1 : rot -38:sc= 0.812 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.222 2.882 -2.409 1.00 0.00 N ATOM 2 CA LYS A 1 -7.976 2.118 -2.173 1.00 0.00 C ATOM 3 C LYS A 1 -6.819 3.083 -1.945 1.00 0.00 C ATOM 4 O LYS A 1 -6.831 4.159 -2.534 1.00 0.00 O ATOM 5 CB LYS A 1 -7.628 1.181 -3.346 1.00 0.00 C ATOM 6 CG LYS A 1 -8.691 0.109 -3.620 1.00 0.00 C ATOM 7 CD LYS A 1 -8.204 -0.897 -4.679 1.00 0.00 C ATOM 8 CE LYS A 1 -9.378 -1.382 -5.538 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.954 -2.415 -6.511 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.934 2.612 -1.701 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.025 3.900 -2.331 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.583 2.671 -3.361 1.00 0.00 H new ATOM 0 HA LYS A 1 -8.140 1.499 -1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.488 1.779 -4.247 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.677 0.691 -3.137 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.928 -0.418 -2.695 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.611 0.584 -3.961 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.450 -0.430 -5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.728 -1.747 -4.190 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.158 -1.787 -4.893 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.813 -0.536 -6.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.774 -2.719 -7.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.228 -2.020 -7.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.562 -3.232 -6.001 1.00 0.00 H new ATOM 25 N THR A 2 -5.829 2.687 -1.140 1.00 0.00 N ATOM 26 CA THR A 2 -4.643 3.498 -0.814 1.00 0.00 C ATOM 27 C THR A 2 -3.374 2.746 -1.214 1.00 0.00 C ATOM 28 O THR A 2 -3.164 1.611 -0.775 1.00 0.00 O ATOM 29 CB THR A 2 -4.601 3.866 0.681 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.864 4.318 1.114 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.587 4.975 0.967 1.00 0.00 C ATOM 0 H THR A 2 -5.826 1.774 -0.685 1.00 0.00 H new ATOM 0 HA THR A 2 -4.704 4.428 -1.379 1.00 0.00 H new ATOM 0 HB THR A 2 -4.309 2.962 1.215 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.821 4.546 2.066 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.589 5.204 2.033 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.592 4.644 0.669 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.856 5.868 0.403 1.00 0.00 H new ATOM 39 N TRP A 3 -2.557 3.351 -2.083 1.00 0.00 N ATOM 40 CA TRP A 3 -1.262 2.818 -2.513 1.00 0.00 C ATOM 41 C TRP A 3 -0.204 2.998 -1.418 1.00 0.00 C ATOM 42 O TRP A 3 -0.199 4.013 -0.723 1.00 0.00 O ATOM 43 CB TRP A 3 -0.825 3.553 -3.788 1.00 0.00 C ATOM 44 CG TRP A 3 0.496 3.136 -4.359 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.589 3.924 -4.458 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.874 1.857 -4.952 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.622 3.218 -5.046 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.227 1.944 -5.393 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.202 0.639 -5.183 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.876 0.883 -6.043 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.839 -0.432 -5.839 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.171 -0.311 -6.272 1.00 0.00 C ATOM 0 H TRP A 3 -2.784 4.246 -2.516 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.363 1.751 -2.710 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.591 3.408 -4.550 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.787 4.621 -3.574 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.647 4.951 -4.128 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.558 3.592 -5.203 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.819 0.525 -4.851 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.903 0.983 -6.363 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.301 -1.352 -6.011 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.652 -1.134 -6.780 1.00 0.00 H new ATOM 63 N ASN A 4 0.730 2.047 -1.311 1.00 0.00 N ATOM 64 CA ASN A 4 1.862 2.106 -0.389 1.00 0.00 C ATOM 65 C ASN A 4 3.202 2.079 -1.152 1.00 0.00 C ATOM 66 O ASN A 4 3.744 0.990 -1.375 1.00 0.00 O ATOM 67 CB ASN A 4 1.735 0.969 0.639 1.00 0.00 C ATOM 68 CG ASN A 4 2.758 1.126 1.755 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.969 2.205 2.281 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.443 0.075 2.150 1.00 0.00 N ATOM 0 H ASN A 4 0.717 1.198 -1.876 1.00 0.00 H new ATOM 0 HA ASN A 4 1.848 3.051 0.153 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.730 0.965 1.060 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.876 0.008 0.144 1.00 0.00 H new ATOM 0 HD21 ASN A 4 4.141 0.169 2.888 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.276 -0.834 1.718 1.00 0.00 H new ATOM 77 N PRO A 5 3.768 3.248 -1.535 1.00 0.00 N ATOM 78 CA PRO A 5 5.051 3.339 -2.241 1.00 0.00 C ATOM 79 C PRO A 5 6.211 2.622 -1.538 1.00 0.00 C ATOM 80 O PRO A 5 7.131 2.158 -2.203 1.00 0.00 O ATOM 81 CB PRO A 5 5.364 4.836 -2.368 1.00 0.00 C ATOM 82 CG PRO A 5 4.016 5.529 -2.210 1.00 0.00 C ATOM 83 CD PRO A 5 3.221 4.581 -1.313 1.00 0.00 C ATOM 0 HA PRO A 5 4.955 2.837 -3.204 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.068 5.160 -1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.816 5.065 -3.333 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.123 6.514 -1.755 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.526 5.674 -3.173 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.313 4.869 -0.266 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.160 4.611 -1.560 1.00 0.00 H new ATOM 91 N ALA A 6 6.158 2.511 -0.204 1.00 0.00 N ATOM 92 CA ALA A 6 7.179 1.858 0.612 1.00 0.00 C ATOM 93 C ALA A 6 7.290 0.338 0.378 1.00 0.00 C ATOM 94 O ALA A 6 8.340 -0.235 0.661 1.00 0.00 O ATOM 95 CB ALA A 6 6.867 2.152 2.083 1.00 0.00 C ATOM 0 H ALA A 6 5.384 2.883 0.346 1.00 0.00 H new ATOM 0 HA ALA A 6 8.148 2.263 0.320 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.615 1.675 2.716 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.883 3.229 2.250 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.880 1.761 2.331 1.00 0.00 H new ATOM 101 N THR A 7 6.234 -0.315 -0.134 1.00 0.00 N ATOM 102 CA THR A 7 6.227 -1.762 -0.431 1.00 0.00 C ATOM 103 C THR A 7 5.792 -2.103 -1.856 1.00 0.00 C ATOM 104 O THR A 7 6.150 -3.170 -2.343 1.00 0.00 O ATOM 105 CB THR A 7 5.333 -2.551 0.543 1.00 0.00 C ATOM 106 OG1 THR A 7 3.995 -2.091 0.489 1.00 0.00 O ATOM 107 CG2 THR A 7 5.811 -2.487 1.993 1.00 0.00 C ATOM 0 H THR A 7 5.353 0.148 -0.356 1.00 0.00 H new ATOM 0 HA THR A 7 7.269 -2.058 -0.312 1.00 0.00 H new ATOM 0 HB THR A 7 5.394 -3.589 0.215 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.418 -2.705 0.990 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.136 -3.064 2.625 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.817 -2.902 2.063 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.822 -1.449 2.327 1.00 0.00 H new ATOM 115 N GLY A 8 5.009 -1.242 -2.518 1.00 0.00 N ATOM 116 CA GLY A 8 4.521 -1.468 -3.878 1.00 0.00 C ATOM 117 C GLY A 8 3.218 -2.273 -3.944 1.00 0.00 C ATOM 118 O GLY A 8 3.099 -3.172 -4.772 1.00 0.00 O ATOM 0 H GLY A 8 4.694 -0.359 -2.116 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.366 -0.504 -4.363 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.289 -1.991 -4.447 1.00 0.00 H new ATOM 122 N LYS A 9 2.239 -1.959 -3.081 1.00 0.00 N ATOM 123 CA LYS A 9 0.916 -2.608 -3.052 1.00 0.00 C ATOM 124 C LYS A 9 -0.209 -1.621 -2.719 1.00 0.00 C ATOM 125 O LYS A 9 0.037 -0.559 -2.145 1.00 0.00 O ATOM 126 CB LYS A 9 0.938 -3.808 -2.080 1.00 0.00 C ATOM 127 CG LYS A 9 1.287 -3.428 -0.627 1.00 0.00 C ATOM 128 CD LYS A 9 0.153 -3.689 0.370 1.00 0.00 C ATOM 129 CE LYS A 9 0.467 -2.986 1.695 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.462 -3.406 2.768 1.00 0.00 N ATOM 0 H LYS A 9 2.345 -1.235 -2.371 1.00 0.00 H new ATOM 0 HA LYS A 9 0.700 -2.980 -4.054 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.038 -4.292 -2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.662 -4.540 -2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.168 -3.990 -0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.553 -2.372 -0.592 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.792 -3.324 -0.033 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.037 -4.760 0.533 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.492 -3.209 1.992 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.403 -1.906 1.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.587 -2.626 3.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.383 -3.654 2.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.071 -4.233 3.262 1.00 0.00 H new ATOM 144 N TRP A 10 -1.446 -1.999 -3.056 1.00 0.00 N ATOM 145 CA TRP A 10 -2.672 -1.284 -2.688 1.00 0.00 C ATOM 146 C TRP A 10 -3.279 -1.836 -1.393 1.00 0.00 C ATOM 147 O TRP A 10 -3.015 -2.967 -0.990 1.00 0.00 O ATOM 148 CB TRP A 10 -3.696 -1.388 -3.831 1.00 0.00 C ATOM 149 CG TRP A 10 -3.389 -0.556 -5.038 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.790 -0.990 -6.170 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.657 0.864 -5.245 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.645 0.068 -7.049 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.164 1.236 -6.530 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.259 1.878 -4.471 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.252 2.549 -7.017 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.371 3.197 -4.953 1.00 0.00 C ATOM 157 CH2 TRP A 10 -3.864 3.534 -6.222 1.00 0.00 C ATOM 0 H TRP A 10 -1.627 -2.837 -3.609 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.414 -0.239 -2.517 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.770 -2.431 -4.138 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.675 -1.098 -3.449 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.474 -2.005 -6.359 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.208 -0.006 -7.968 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.641 1.639 -3.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -2.855 2.800 -7.990 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.848 3.953 -4.346 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.945 4.548 -6.585 1.00 0.00 H new ATOM 168 N THR A 11 -4.140 -1.033 -0.770 1.00 0.00 N ATOM 169 CA THR A 11 -4.948 -1.379 0.404 1.00 0.00 C ATOM 170 C THR A 11 -6.381 -0.882 0.239 1.00 0.00 C ATOM 171 O THR A 11 -6.631 0.056 -0.523 1.00 0.00 O ATOM 172 CB THR A 11 -4.339 -0.795 1.690 1.00 0.00 C ATOM 173 OG1 THR A 11 -4.063 0.581 1.560 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.043 -1.503 2.080 1.00 0.00 C ATOM 0 H THR A 11 -4.303 -0.076 -1.084 1.00 0.00 H new ATOM 0 HA THR A 11 -4.957 -2.466 0.488 1.00 0.00 H new ATOM 0 HB THR A 11 -5.088 -0.949 2.467 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.733 0.764 0.656 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.647 -1.059 2.993 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.243 -2.561 2.248 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.313 -1.394 1.278 1.00 0.00 H new ATOM 182 N GLU A 12 -7.305 -1.502 0.975 1.00 0.00 N ATOM 183 CA GLU A 12 -8.744 -1.217 1.020 1.00 0.00 C ATOM 184 C GLU A 12 -9.128 -0.695 2.406 1.00 0.00 C ATOM 185 O GLU A 12 -8.728 -1.336 3.397 1.00 0.00 O ATOM 186 CB GLU A 12 -9.530 -2.488 0.638 1.00 0.00 C ATOM 187 CG GLU A 12 -9.569 -2.668 -0.888 1.00 0.00 C ATOM 188 CD GLU A 12 -10.094 -4.044 -1.320 1.00 0.00 C ATOM 189 OE1 GLU A 12 -11.327 -4.244 -1.258 1.00 0.00 O ATOM 190 OE2 GLU A 12 -9.256 -4.858 -1.772 1.00 0.00 O ATOM 191 OXT GLU A 12 -9.775 0.381 2.422 1.00 0.00 O ATOM 0 H GLU A 12 -7.053 -2.269 1.598 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.997 -0.439 0.299 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.067 -3.360 1.100 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.546 -2.423 1.027 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -10.199 -1.893 -1.323 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.566 -2.526 -1.290 1.00 0.00 H new TER 198 GLU A 12