USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=4 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 Single : A 1 LYS N :NH3+ -105:sc= 0.0646 (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 4 ASN : amide:sc= -0.0741 X(o=-0.074,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0244 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.319 2.722 -1.855 1.00 0.00 N ATOM 2 CA LYS A 1 -8.000 2.076 -2.002 1.00 0.00 C ATOM 3 C LYS A 1 -6.914 3.096 -1.697 1.00 0.00 C ATOM 4 O LYS A 1 -7.053 4.249 -2.100 1.00 0.00 O ATOM 5 CB LYS A 1 -7.729 1.496 -3.406 1.00 0.00 C ATOM 6 CG LYS A 1 -8.746 0.483 -3.954 1.00 0.00 C ATOM 7 CD LYS A 1 -8.071 -0.401 -5.021 1.00 0.00 C ATOM 8 CE LYS A 1 -9.071 -1.258 -5.809 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.573 -0.558 -7.018 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.764 2.405 -0.970 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.199 3.755 -1.832 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.925 2.462 -2.659 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.996 1.238 -1.305 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.667 2.327 -4.109 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.750 1.018 -3.391 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.130 -0.137 -3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.599 1.006 -4.387 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.519 0.233 -5.714 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.344 -1.053 -4.538 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.594 -2.193 -6.103 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -9.912 -1.518 -5.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.245 -1.172 -7.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.051 0.322 -6.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.775 -0.333 -7.645 1.00 0.00 H new ATOM 25 N THR A 2 -5.828 2.661 -1.066 1.00 0.00 N ATOM 26 CA THR A 2 -4.655 3.475 -0.727 1.00 0.00 C ATOM 27 C THR A 2 -3.405 2.790 -1.280 1.00 0.00 C ATOM 28 O THR A 2 -3.213 1.598 -1.059 1.00 0.00 O ATOM 29 CB THR A 2 -4.581 3.648 0.800 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.779 4.230 1.265 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.449 4.573 1.243 1.00 0.00 C ATOM 0 H THR A 2 -5.733 1.692 -0.762 1.00 0.00 H new ATOM 0 HA THR A 2 -4.729 4.467 -1.172 1.00 0.00 H new ATOM 0 HB THR A 2 -4.409 2.653 1.210 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.734 4.339 2.238 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.450 4.654 2.330 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.495 4.165 0.910 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.594 5.561 0.805 1.00 0.00 H new ATOM 39 N TRP A 3 -2.580 3.497 -2.059 1.00 0.00 N ATOM 40 CA TRP A 3 -1.306 2.957 -2.544 1.00 0.00 C ATOM 41 C TRP A 3 -0.217 3.165 -1.491 1.00 0.00 C ATOM 42 O TRP A 3 -0.169 4.220 -0.858 1.00 0.00 O ATOM 43 CB TRP A 3 -0.906 3.642 -3.856 1.00 0.00 C ATOM 44 CG TRP A 3 0.419 3.209 -4.409 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.532 3.973 -4.456 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.794 1.925 -4.994 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.570 3.250 -5.011 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.169 1.980 -5.367 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.108 0.723 -5.259 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.828 0.901 -5.975 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.749 -0.359 -5.891 1.00 0.00 C ATOM 52 CH2 TRP A 3 2.106 -0.272 -6.249 1.00 0.00 C ATOM 0 H TRP A 3 -2.773 4.450 -2.368 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.423 1.889 -2.728 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.677 3.447 -4.602 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.883 4.720 -3.695 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.600 4.994 -4.112 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.515 3.611 -5.141 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.929 0.630 -4.972 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.875 0.971 -6.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.195 -1.262 -6.102 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.592 -1.106 -6.734 1.00 0.00 H new ATOM 63 N ASN A 4 0.688 2.191 -1.343 1.00 0.00 N ATOM 64 CA ASN A 4 1.791 2.264 -0.389 1.00 0.00 C ATOM 65 C ASN A 4 3.148 2.166 -1.125 1.00 0.00 C ATOM 66 O ASN A 4 3.680 1.062 -1.273 1.00 0.00 O ATOM 67 CB ASN A 4 1.562 1.201 0.704 1.00 0.00 C ATOM 68 CG ASN A 4 2.106 1.624 2.059 1.00 0.00 C ATOM 69 OD1 ASN A 4 1.398 1.664 3.048 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.370 1.980 2.161 1.00 0.00 N ATOM 0 H ASN A 4 0.672 1.328 -1.886 1.00 0.00 H new ATOM 0 HA ASN A 4 1.823 3.229 0.116 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.494 1.001 0.792 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.037 0.268 0.402 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.743 2.284 3.060 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.976 1.952 1.341 1.00 0.00 H new ATOM 77 N PRO A 5 3.743 3.297 -1.576 1.00 0.00 N ATOM 78 CA PRO A 5 4.988 3.313 -2.356 1.00 0.00 C ATOM 79 C PRO A 5 6.129 2.497 -1.740 1.00 0.00 C ATOM 80 O PRO A 5 6.852 1.814 -2.457 1.00 0.00 O ATOM 81 CB PRO A 5 5.389 4.788 -2.487 1.00 0.00 C ATOM 82 CG PRO A 5 4.076 5.546 -2.328 1.00 0.00 C ATOM 83 CD PRO A 5 3.256 4.659 -1.393 1.00 0.00 C ATOM 0 HA PRO A 5 4.807 2.838 -3.320 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.110 5.075 -1.721 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.852 4.991 -3.453 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.235 6.537 -1.903 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.576 5.687 -3.286 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.373 4.976 -0.357 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.194 4.725 -1.629 1.00 0.00 H new ATOM 91 N ALA A 6 6.262 2.544 -0.408 1.00 0.00 N ATOM 92 CA ALA A 6 7.291 1.832 0.344 1.00 0.00 C ATOM 93 C ALA A 6 7.189 0.295 0.267 1.00 0.00 C ATOM 94 O ALA A 6 8.207 -0.374 0.421 1.00 0.00 O ATOM 95 CB ALA A 6 7.223 2.294 1.804 1.00 0.00 C ATOM 0 H ALA A 6 5.640 3.092 0.186 1.00 0.00 H new ATOM 0 HA ALA A 6 8.250 2.076 -0.112 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.984 1.774 2.386 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.399 3.369 1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.238 2.068 2.212 1.00 0.00 H new ATOM 101 N THR A 7 5.990 -0.267 0.034 1.00 0.00 N ATOM 102 CA THR A 7 5.783 -1.721 -0.091 1.00 0.00 C ATOM 103 C THR A 7 5.510 -2.152 -1.533 1.00 0.00 C ATOM 104 O THR A 7 5.764 -3.304 -1.874 1.00 0.00 O ATOM 105 CB THR A 7 4.632 -2.234 0.794 1.00 0.00 C ATOM 106 OG1 THR A 7 3.384 -1.861 0.255 1.00 0.00 O ATOM 107 CG2 THR A 7 4.681 -1.745 2.243 1.00 0.00 C ATOM 0 H THR A 7 5.134 0.277 -0.073 1.00 0.00 H new ATOM 0 HA THR A 7 6.720 -2.164 0.247 1.00 0.00 H new ATOM 0 HB THR A 7 4.757 -3.317 0.806 1.00 0.00 H new ATOM 0 HG1 THR A 7 2.665 -2.197 0.830 1.00 0.00 H new ATOM 0 HG21 THR A 7 3.834 -2.154 2.794 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.610 -2.076 2.707 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.634 -0.656 2.261 1.00 0.00 H new ATOM 115 N GLY A 8 4.984 -1.249 -2.372 1.00 0.00 N ATOM 116 CA GLY A 8 4.657 -1.523 -3.769 1.00 0.00 C ATOM 117 C GLY A 8 3.304 -2.214 -3.967 1.00 0.00 C ATOM 118 O GLY A 8 3.172 -3.015 -4.891 1.00 0.00 O ATOM 0 H GLY A 8 4.772 -0.292 -2.089 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.659 -0.584 -4.323 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.439 -2.148 -4.199 1.00 0.00 H new ATOM 122 N LYS A 9 2.302 -1.933 -3.116 1.00 0.00 N ATOM 123 CA LYS A 9 0.965 -2.544 -3.214 1.00 0.00 C ATOM 124 C LYS A 9 -0.159 -1.567 -2.829 1.00 0.00 C ATOM 125 O LYS A 9 0.075 -0.538 -2.191 1.00 0.00 O ATOM 126 CB LYS A 9 0.950 -3.840 -2.368 1.00 0.00 C ATOM 127 CG LYS A 9 0.467 -5.096 -3.122 1.00 0.00 C ATOM 128 CD LYS A 9 -1.061 -5.285 -3.137 1.00 0.00 C ATOM 129 CE LYS A 9 -1.443 -6.710 -2.717 1.00 0.00 C ATOM 130 NZ LYS A 9 -2.911 -6.863 -2.580 1.00 0.00 N ATOM 0 H LYS A 9 2.396 -1.276 -2.341 1.00 0.00 H new ATOM 0 HA LYS A 9 0.764 -2.800 -4.254 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.956 -4.023 -1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.308 -3.684 -1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.824 -5.046 -4.151 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.924 -5.975 -2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.527 -4.566 -2.463 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.446 -5.081 -4.136 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.070 -7.420 -3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.961 -6.952 -1.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.133 -7.838 -2.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.263 -6.203 -1.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.368 -6.656 -3.491 1.00 0.00 H new ATOM 144 N TRP A 10 -1.389 -1.920 -3.218 1.00 0.00 N ATOM 145 CA TRP A 10 -2.633 -1.268 -2.803 1.00 0.00 C ATOM 146 C TRP A 10 -3.209 -1.915 -1.534 1.00 0.00 C ATOM 147 O TRP A 10 -3.183 -3.137 -1.377 1.00 0.00 O ATOM 148 CB TRP A 10 -3.672 -1.352 -3.934 1.00 0.00 C ATOM 149 CG TRP A 10 -3.432 -0.450 -5.107 1.00 0.00 C ATOM 150 CD1 TRP A 10 -2.876 -0.803 -6.289 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.743 0.972 -5.225 1.00 0.00 C ATOM 152 NE1 TRP A 10 -2.796 0.305 -7.113 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.321 1.428 -6.508 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.331 1.924 -4.369 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.466 2.764 -6.915 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.504 3.263 -4.770 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.067 3.685 -6.038 1.00 0.00 C ATOM 0 H TRP A 10 -1.550 -2.699 -3.856 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.405 -0.225 -2.585 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.709 -2.381 -4.292 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.653 -1.123 -3.518 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.545 -1.798 -6.549 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.398 0.293 -8.052 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.656 1.621 -3.385 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.121 3.080 -7.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.974 3.968 -4.101 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.193 4.715 -6.338 1.00 0.00 H new ATOM 168 N THR A 11 -3.789 -1.080 -0.674 1.00 0.00 N ATOM 169 CA THR A 11 -4.544 -1.413 0.543 1.00 0.00 C ATOM 170 C THR A 11 -5.981 -0.893 0.410 1.00 0.00 C ATOM 171 O THR A 11 -6.259 -0.028 -0.427 1.00 0.00 O ATOM 172 CB THR A 11 -3.870 -0.817 1.808 1.00 0.00 C ATOM 173 OG1 THR A 11 -2.716 -0.056 1.516 1.00 0.00 O ATOM 174 CG2 THR A 11 -3.406 -1.909 2.770 1.00 0.00 C ATOM 0 H THR A 11 -3.742 -0.071 -0.817 1.00 0.00 H new ATOM 0 HA THR A 11 -4.556 -2.497 0.657 1.00 0.00 H new ATOM 0 HB THR A 11 -4.642 -0.187 2.249 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.336 0.295 2.349 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.940 -1.451 3.642 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.263 -2.503 3.087 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.684 -2.553 2.268 1.00 0.00 H new ATOM 182 N GLU A 12 -6.890 -1.436 1.223 1.00 0.00 N ATOM 183 CA GLU A 12 -8.307 -1.055 1.331 1.00 0.00 C ATOM 184 C GLU A 12 -8.516 0.432 1.684 1.00 0.00 C ATOM 185 O GLU A 12 -8.211 0.815 2.834 1.00 0.00 O ATOM 186 CB GLU A 12 -9.077 -2.051 2.242 1.00 0.00 C ATOM 187 CG GLU A 12 -8.414 -2.554 3.547 1.00 0.00 C ATOM 188 CD GLU A 12 -7.511 -3.786 3.334 1.00 0.00 C ATOM 189 OE1 GLU A 12 -6.412 -3.613 2.755 1.00 0.00 O ATOM 190 OE2 GLU A 12 -7.927 -4.897 3.737 1.00 0.00 O ATOM 191 OXT GLU A 12 -8.971 1.167 0.765 1.00 0.00 O ATOM 0 H GLU A 12 -6.648 -2.195 1.860 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.751 -1.141 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -10.022 -1.581 2.515 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -9.319 -2.926 1.639 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.822 -1.748 3.980 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.191 -2.802 4.270 1.00 0.00 H new TER 198 GLU A 12