USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.599 K(o=0.6,f=-0.3) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.00354 USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.229 5.786 1.912 1.00 0.00 N ATOM 15 CA TRP A 2 -1.936 4.369 2.090 1.00 0.00 C ATOM 16 C TRP A 2 -3.175 3.466 1.990 1.00 0.00 C ATOM 17 O TRP A 2 -4.039 3.445 2.860 1.00 0.00 O ATOM 18 CB TRP A 2 -1.070 4.141 3.337 1.00 0.00 C ATOM 19 CG TRP A 2 0.276 4.805 3.275 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.666 5.858 4.030 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.435 4.447 2.452 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.980 6.174 3.739 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.518 5.304 2.813 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.706 3.460 1.474 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.804 5.167 2.266 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.992 3.312 0.920 1.00 0.00 C ATOM 27 CH2 TRP A 2 4.042 4.156 1.321 1.00 0.00 C ATOM 0 HA TRP A 2 -1.333 4.049 1.240 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.606 4.510 4.212 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.929 3.069 3.478 1.00 0.00 H new ATOM 0 HD1 TRP A 2 0.046 6.372 4.749 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.488 6.953 4.157 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.910 2.807 1.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.600 5.831 2.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.173 2.545 0.182 1.00 0.00 H new ATOM 0 HH2 TRP A 2 5.030 4.027 0.903 1.00 0.00 H new ATOM 38 N THR A 3 -3.242 2.753 0.863 1.00 0.00 N ATOM 39 CA THR A 3 -4.300 1.888 0.357 1.00 0.00 C ATOM 40 C THR A 3 -3.717 0.474 0.341 1.00 0.00 C ATOM 41 O THR A 3 -2.612 0.255 -0.161 1.00 0.00 O ATOM 42 CB THR A 3 -4.698 2.383 -1.049 1.00 0.00 C ATOM 43 OG1 THR A 3 -5.065 3.749 -0.981 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.882 1.632 -1.665 1.00 0.00 C ATOM 0 H THR A 3 -2.460 2.774 0.209 1.00 0.00 H new ATOM 0 HA THR A 3 -5.203 1.899 0.968 1.00 0.00 H new ATOM 0 HB THR A 3 -3.824 2.210 -1.678 1.00 0.00 H new ATOM 0 HG1 THR A 3 -5.316 4.065 -1.874 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.098 2.040 -2.652 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.634 0.574 -1.756 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.757 1.746 -1.026 1.00 0.00 H new ATOM 52 N TRP A 4 -4.396 -0.477 0.980 1.00 0.00 N ATOM 53 CA TRP A 4 -3.945 -1.864 1.050 1.00 0.00 C ATOM 54 C TRP A 4 -4.186 -2.623 -0.260 1.00 0.00 C ATOM 55 O TRP A 4 -5.266 -2.559 -0.852 1.00 0.00 O ATOM 56 CB TRP A 4 -4.665 -2.540 2.222 1.00 0.00 C ATOM 57 CG TRP A 4 -4.598 -4.029 2.265 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.509 -4.861 1.714 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.618 -4.874 2.927 1.00 0.00 C ATOM 60 NE1 TRP A 4 -5.175 -6.167 2.008 1.00 0.00 N ATOM 61 CE2 TRP A 4 -4.038 -6.228 2.786 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.443 -4.631 3.670 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -3.358 -7.290 3.391 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.754 -5.690 4.288 1.00 0.00 C ATOM 65 CH2 TRP A 4 -2.221 -7.013 4.166 1.00 0.00 C ATOM 0 H TRP A 4 -5.277 -0.306 1.465 1.00 0.00 H new ATOM 0 HA TRP A 4 -2.867 -1.880 1.209 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.247 -2.151 3.151 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.714 -2.245 2.196 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.366 -4.552 1.134 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.701 -6.982 1.691 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.069 -3.622 3.765 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -3.702 -8.306 3.264 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.861 -5.487 4.860 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.703 -7.816 4.670 1.00 0.00 H new ATOM 76 N GLU A 5 -3.197 -3.426 -0.662 1.00 0.00 N ATOM 77 CA GLU A 5 -3.191 -4.117 -1.940 1.00 0.00 C ATOM 78 C GLU A 5 -2.447 -5.462 -1.787 1.00 0.00 C ATOM 79 O GLU A 5 -1.244 -5.472 -1.527 1.00 0.00 O ATOM 80 CB GLU A 5 -2.573 -3.166 -2.990 1.00 0.00 C ATOM 81 CG GLU A 5 -2.849 -3.549 -4.451 1.00 0.00 C ATOM 82 CD GLU A 5 -4.230 -3.100 -4.942 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.228 -3.718 -4.510 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.265 -2.147 -5.752 1.00 0.00 O ATOM 0 H GLU A 5 -2.369 -3.612 -0.096 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.195 -4.369 -2.282 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.953 -2.159 -2.816 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.494 -3.130 -2.836 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.083 -3.106 -5.087 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.766 -4.631 -4.558 1.00 0.00 H new ATOM 91 N ASN A 6 -3.176 -6.592 -1.865 1.00 0.00 N ATOM 92 CA ASN A 6 -2.690 -7.984 -1.814 1.00 0.00 C ATOM 93 C ASN A 6 -1.432 -8.217 -0.946 1.00 0.00 C ATOM 94 O ASN A 6 -0.375 -8.614 -1.443 1.00 0.00 O ATOM 95 CB ASN A 6 -2.596 -8.558 -3.243 1.00 0.00 C ATOM 96 CG ASN A 6 -1.757 -7.735 -4.211 1.00 0.00 C ATOM 97 OD1 ASN A 6 -2.272 -7.067 -5.093 1.00 0.00 O ATOM 98 ND2 ASN A 6 -0.449 -7.779 -4.091 1.00 0.00 N ATOM 0 H ASN A 6 -4.190 -6.553 -1.973 1.00 0.00 H new ATOM 0 HA ASN A 6 -3.436 -8.560 -1.267 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.179 -9.564 -3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -3.604 -8.652 -3.648 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.140 -7.253 -4.737 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.023 -8.339 -3.352 1.00 0.00 H new ATOM 105 N GLY A 7 -1.577 -8.011 0.371 1.00 0.00 N ATOM 106 CA GLY A 7 -0.530 -8.230 1.371 1.00 0.00 C ATOM 107 C GLY A 7 0.268 -6.984 1.785 1.00 0.00 C ATOM 108 O GLY A 7 1.018 -7.084 2.754 1.00 0.00 O ATOM 0 H GLY A 7 -2.451 -7.678 0.778 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.989 -8.658 2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.167 -8.973 0.983 1.00 0.00 H new ATOM 112 N LYS A 8 0.153 -5.837 1.087 1.00 0.00 N ATOM 113 CA LYS A 8 1.039 -4.671 1.299 1.00 0.00 C ATOM 114 C LYS A 8 0.293 -3.318 1.293 1.00 0.00 C ATOM 115 O LYS A 8 -0.853 -3.237 0.856 1.00 0.00 O ATOM 116 CB LYS A 8 2.162 -4.783 0.243 1.00 0.00 C ATOM 117 CG LYS A 8 3.317 -3.788 0.432 1.00 0.00 C ATOM 118 CD LYS A 8 4.628 -4.266 -0.212 1.00 0.00 C ATOM 119 CE LYS A 8 5.600 -3.083 -0.307 1.00 0.00 C ATOM 120 NZ LYS A 8 7.011 -3.498 -0.216 1.00 0.00 N ATOM 0 H LYS A 8 -0.552 -5.691 0.364 1.00 0.00 H new ATOM 0 HA LYS A 8 1.467 -4.689 2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.565 -5.796 0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.729 -4.634 -0.746 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.036 -2.827 0.002 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.479 -3.625 1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.068 -5.068 0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.433 -4.673 -1.204 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.439 -2.561 -1.250 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.382 -2.374 0.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.624 -2.661 -0.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.175 -3.973 0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.231 -4.154 -0.993 1.00 0.00 H new ATOM 134 N TRP A 9 0.935 -2.241 1.778 1.00 0.00 N ATOM 135 CA TRP A 9 0.453 -0.852 1.662 1.00 0.00 C ATOM 136 C TRP A 9 1.064 -0.167 0.432 1.00 0.00 C ATOM 137 O TRP A 9 2.283 -0.166 0.275 1.00 0.00 O ATOM 138 CB TRP A 9 0.767 -0.034 2.935 1.00 0.00 C ATOM 139 CG TRP A 9 0.032 -0.478 4.167 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.574 -1.084 5.250 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.393 -0.336 4.463 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.425 -1.401 6.152 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.653 -0.940 5.730 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.488 0.259 3.800 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.938 -0.986 6.295 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.780 0.233 4.364 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.008 -0.398 5.601 1.00 0.00 C ATOM 0 H TRP A 9 1.824 -2.313 2.273 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.630 -0.891 1.544 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.838 -0.088 3.129 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.530 1.013 2.745 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.625 -1.288 5.388 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.272 -1.912 7.021 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.334 0.742 2.846 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.101 -1.466 7.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.602 0.701 3.842 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.005 -0.430 6.016 1.00 0.00 H new ATOM 158 N THR A 10 0.225 0.437 -0.419 1.00 0.00 N ATOM 159 CA THR A 10 0.630 1.313 -1.537 1.00 0.00 C ATOM 160 C THR A 10 -0.063 2.675 -1.469 1.00 0.00 C ATOM 161 O THR A 10 -0.924 2.914 -0.627 1.00 0.00 O ATOM 162 CB THR A 10 0.433 0.612 -2.891 1.00 0.00 C ATOM 163 OG1 THR A 10 1.042 1.372 -3.909 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.025 0.403 -3.296 1.00 0.00 C ATOM 0 H THR A 10 -0.787 0.329 -0.350 1.00 0.00 H new ATOM 0 HA THR A 10 1.697 1.511 -1.438 1.00 0.00 H new ATOM 0 HB THR A 10 0.885 -0.372 -2.768 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.917 0.923 -4.771 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.066 -0.098 -4.263 1.00 0.00 H new ATOM 0 HG22 THR A 10 -1.526 -0.211 -2.548 1.00 0.00 H new ATOM 0 HG23 THR A 10 -1.525 1.369 -3.366 1.00 0.00 H new ATOM 172 N TRP A 11 0.415 3.615 -2.280 1.00 0.00 N ATOM 173 CA TRP A 11 0.062 5.032 -2.274 1.00 0.00 C ATOM 174 C TRP A 11 -0.534 5.450 -3.624 1.00 0.00 C ATOM 175 O TRP A 11 -0.119 4.936 -4.664 1.00 0.00 O ATOM 176 CB TRP A 11 1.355 5.820 -2.022 1.00 0.00 C ATOM 177 CG TRP A 11 1.181 7.298 -1.928 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.235 8.150 -2.976 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.915 8.114 -0.750 1.00 0.00 C ATOM 180 NE1 TRP A 11 0.978 9.432 -2.537 1.00 0.00 N ATOM 181 CE2 TRP A 11 0.806 9.473 -1.169 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.765 7.847 0.628 1.00 0.00 C ATOM 183 CZ2 TRP A 11 0.583 10.519 -0.264 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.548 8.890 1.547 1.00 0.00 C ATOM 185 CH2 TRP A 11 0.463 10.224 1.106 1.00 0.00 C ATOM 0 H TRP A 11 1.100 3.395 -3.002 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.683 5.230 -1.503 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.807 5.462 -1.097 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.059 5.602 -2.825 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.446 7.871 -3.998 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.922 10.247 -3.147 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.818 6.828 0.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 0.504 11.538 -0.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.446 8.665 2.598 1.00 0.00 H new ATOM 0 HH2 TRP A 11 0.306 11.020 1.819 1.00 0.00 H new