USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 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 Set 1.1: A 8 LYS NZ :NH3+ 168:sc= 0.0529 (180deg=-0.115) USER MOD Set 1.2: A 10 THR OG1 : rot 180:sc= 0.0558 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= -2.04! K(o=-2!,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.178 6.099 1.616 1.00 0.00 N ATOM 15 CA TRP A 2 -2.014 4.656 1.717 1.00 0.00 C ATOM 16 C TRP A 2 -3.336 3.883 1.605 1.00 0.00 C ATOM 17 O TRP A 2 -4.296 4.163 2.321 1.00 0.00 O ATOM 18 CB TRP A 2 -1.294 4.318 3.025 1.00 0.00 C ATOM 19 CG TRP A 2 0.115 4.830 3.150 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.534 5.812 3.984 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.324 4.315 2.510 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.909 5.942 3.899 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.450 5.023 3.025 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.581 3.296 1.571 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.768 4.726 2.636 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.895 2.971 1.188 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.988 3.687 1.715 1.00 0.00 C ATOM 0 HA TRP A 2 -1.412 4.337 0.866 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.880 4.717 3.853 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.278 3.234 3.139 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.108 6.404 4.619 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.454 6.631 4.418 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.753 2.754 1.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.598 5.287 3.038 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.067 2.168 0.486 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.994 3.438 1.412 1.00 0.00 H new ATOM 38 N THR A 3 -3.366 2.926 0.673 1.00 0.00 N ATOM 39 CA THR A 3 -4.404 1.902 0.506 1.00 0.00 C ATOM 40 C THR A 3 -3.769 0.500 0.513 1.00 0.00 C ATOM 41 O THR A 3 -2.563 0.357 0.315 1.00 0.00 O ATOM 42 CB THR A 3 -5.184 2.149 -0.792 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.280 1.265 -0.837 1.00 0.00 O ATOM 44 CG2 THR A 3 -4.347 1.963 -2.064 1.00 0.00 C ATOM 0 H THR A 3 -2.626 2.839 -0.024 1.00 0.00 H new ATOM 0 HA THR A 3 -5.104 1.962 1.339 1.00 0.00 H new ATOM 0 HB THR A 3 -5.500 3.192 -0.775 1.00 0.00 H new ATOM 0 HG1 THR A 3 -6.787 1.415 -1.662 1.00 0.00 H new ATOM 0 HG21 THR A 3 -4.968 2.155 -2.939 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.509 2.660 -2.053 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.969 0.942 -2.104 1.00 0.00 H new ATOM 52 N TRP A 4 -4.552 -0.533 0.832 1.00 0.00 N ATOM 53 CA TRP A 4 -4.090 -1.919 0.995 1.00 0.00 C ATOM 54 C TRP A 4 -4.403 -2.783 -0.240 1.00 0.00 C ATOM 55 O TRP A 4 -5.570 -2.982 -0.581 1.00 0.00 O ATOM 56 CB TRP A 4 -4.741 -2.496 2.262 1.00 0.00 C ATOM 57 CG TRP A 4 -4.476 -3.949 2.516 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.258 -4.963 2.081 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.377 -4.572 3.246 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.730 -6.169 2.496 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.575 -5.985 3.227 1.00 0.00 C ATOM 62 CE3 TRP A 4 -2.228 -4.093 3.910 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.695 -6.882 3.845 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -1.334 -4.986 4.525 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.572 -6.371 4.510 1.00 0.00 C ATOM 0 H TRP A 4 -5.554 -0.428 0.989 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.005 -1.926 1.097 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.392 -1.925 3.122 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.819 -2.347 2.197 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.159 -4.847 1.497 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -5.141 -7.079 2.289 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.034 -3.031 3.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.878 -7.946 3.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.452 -4.603 5.016 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.890 -7.042 5.011 1.00 0.00 H new ATOM 76 N GLU A 5 -3.374 -3.379 -0.860 1.00 0.00 N ATOM 77 CA GLU A 5 -3.530 -4.301 -1.994 1.00 0.00 C ATOM 78 C GLU A 5 -2.507 -5.443 -1.888 1.00 0.00 C ATOM 79 O GLU A 5 -1.450 -5.236 -1.305 1.00 0.00 O ATOM 80 CB GLU A 5 -3.345 -3.533 -3.324 1.00 0.00 C ATOM 81 CG GLU A 5 -3.548 -4.382 -4.596 1.00 0.00 C ATOM 82 CD GLU A 5 -4.837 -5.209 -4.583 1.00 0.00 C ATOM 83 OE1 GLU A 5 -5.908 -4.608 -4.356 1.00 0.00 O ATOM 84 OE2 GLU A 5 -4.725 -6.440 -4.785 1.00 0.00 O ATOM 0 H GLU A 5 -2.402 -3.233 -0.586 1.00 0.00 H new ATOM 0 HA GLU A 5 -4.532 -4.729 -1.972 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.046 -2.698 -3.346 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.342 -3.107 -3.345 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.558 -3.723 -5.464 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.697 -5.053 -4.714 1.00 0.00 H new ATOM 91 N ASN A 6 -2.732 -6.606 -2.517 1.00 0.00 N ATOM 92 CA ASN A 6 -1.772 -7.717 -2.689 1.00 0.00 C ATOM 93 C ASN A 6 -0.883 -8.082 -1.468 1.00 0.00 C ATOM 94 O ASN A 6 0.213 -8.607 -1.647 1.00 0.00 O ATOM 95 CB ASN A 6 -0.999 -7.578 -4.029 1.00 0.00 C ATOM 96 CG ASN A 6 0.168 -6.587 -4.125 1.00 0.00 C ATOM 97 OD1 ASN A 6 1.148 -6.842 -4.806 1.00 0.00 O ATOM 98 ND2 ASN A 6 0.102 -5.407 -3.546 1.00 0.00 N ATOM 0 H ASN A 6 -3.635 -6.812 -2.944 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.392 -8.611 -2.747 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -0.613 -8.564 -4.288 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.723 -7.307 -4.798 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.858 -4.734 -3.672 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.705 -5.166 -2.971 1.00 0.00 H new ATOM 105 N GLY A 7 -1.358 -7.843 -0.238 1.00 0.00 N ATOM 106 CA GLY A 7 -0.627 -8.112 1.000 1.00 0.00 C ATOM 107 C GLY A 7 0.147 -6.919 1.594 1.00 0.00 C ATOM 108 O GLY A 7 0.744 -7.072 2.665 1.00 0.00 O ATOM 0 H GLY A 7 -2.284 -7.448 -0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.335 -8.470 1.747 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.078 -8.922 0.815 1.00 0.00 H new ATOM 112 N LYS A 8 0.148 -5.736 0.955 1.00 0.00 N ATOM 113 CA LYS A 8 0.919 -4.590 1.429 1.00 0.00 C ATOM 114 C LYS A 8 0.178 -3.246 1.310 1.00 0.00 C ATOM 115 O LYS A 8 -0.775 -3.096 0.539 1.00 0.00 O ATOM 116 CB LYS A 8 2.280 -4.539 0.712 1.00 0.00 C ATOM 117 CG LYS A 8 2.187 -4.329 -0.808 1.00 0.00 C ATOM 118 CD LYS A 8 3.586 -4.251 -1.434 1.00 0.00 C ATOM 119 CE LYS A 8 3.497 -3.907 -2.923 1.00 0.00 C ATOM 120 NZ LYS A 8 3.075 -2.510 -3.136 1.00 0.00 N ATOM 0 H LYS A 8 -0.383 -5.555 0.103 1.00 0.00 H new ATOM 0 HA LYS A 8 1.073 -4.740 2.498 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.874 -3.733 1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.815 -5.469 0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.627 -5.148 -1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.637 -3.412 -1.020 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.179 -3.497 -0.917 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.100 -5.204 -1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.467 -4.070 -3.393 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.790 -4.579 -3.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.220 -2.252 -4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.068 -2.411 -2.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.639 -1.881 -2.530 1.00 0.00 H new ATOM 134 N TRP A 9 0.654 -2.229 2.042 1.00 0.00 N ATOM 135 CA TRP A 9 0.221 -0.841 1.838 1.00 0.00 C ATOM 136 C TRP A 9 0.881 -0.265 0.574 1.00 0.00 C ATOM 137 O TRP A 9 2.053 -0.510 0.296 1.00 0.00 O ATOM 138 CB TRP A 9 0.547 0.038 3.055 1.00 0.00 C ATOM 139 CG TRP A 9 -0.262 -0.216 4.298 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.222 -0.729 5.449 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.676 0.073 4.548 1.00 0.00 C ATOM 142 NE1 TRP A 9 -0.781 -0.769 6.392 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.977 -0.303 5.885 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.731 0.638 3.793 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -3.258 -0.155 6.441 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -4.021 0.781 4.333 1.00 0.00 C ATOM 147 CH2 TRP A 9 -4.290 0.378 5.651 1.00 0.00 C ATOM 0 H TRP A 9 1.343 -2.344 2.785 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.862 -0.843 1.712 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.601 -0.094 3.300 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.415 1.081 2.768 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.239 -1.057 5.606 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -0.655 -1.102 7.348 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.541 0.966 2.782 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -3.447 -0.447 7.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.811 1.204 3.730 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.286 0.477 6.056 1.00 0.00 H new ATOM 158 N THR A 10 0.125 0.542 -0.170 1.00 0.00 N ATOM 159 CA THR A 10 0.478 1.149 -1.455 1.00 0.00 C ATOM 160 C THR A 10 -0.018 2.604 -1.458 1.00 0.00 C ATOM 161 O THR A 10 -1.155 2.868 -1.066 1.00 0.00 O ATOM 162 CB THR A 10 -0.186 0.319 -2.570 1.00 0.00 C ATOM 163 OG1 THR A 10 0.324 -0.999 -2.543 1.00 0.00 O ATOM 164 CG2 THR A 10 0.048 0.843 -3.986 1.00 0.00 C ATOM 0 H THR A 10 -0.814 0.807 0.128 1.00 0.00 H new ATOM 0 HA THR A 10 1.556 1.156 -1.619 1.00 0.00 H new ATOM 0 HB THR A 10 -1.254 0.376 -2.362 1.00 0.00 H new ATOM 0 HG1 THR A 10 -0.099 -1.528 -3.251 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.457 0.195 -4.702 1.00 0.00 H new ATOM 0 HG22 THR A 10 -0.349 1.855 -4.070 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.117 0.854 -4.198 1.00 0.00 H new ATOM 172 N TRP A 11 0.839 3.572 -1.814 1.00 0.00 N ATOM 173 CA TRP A 11 0.464 4.988 -1.942 1.00 0.00 C ATOM 174 C TRP A 11 -0.268 5.225 -3.275 1.00 0.00 C ATOM 175 O TRP A 11 0.343 5.189 -4.341 1.00 0.00 O ATOM 176 CB TRP A 11 1.705 5.875 -1.757 1.00 0.00 C ATOM 177 CG TRP A 11 1.485 7.358 -1.671 1.00 0.00 C ATOM 178 CD1 TRP A 11 1.494 8.222 -2.716 1.00 0.00 C ATOM 179 CD2 TRP A 11 1.329 8.179 -0.474 1.00 0.00 C ATOM 180 NE1 TRP A 11 1.419 9.520 -2.239 1.00 0.00 N ATOM 181 CE2 TRP A 11 1.368 9.551 -0.860 1.00 0.00 C ATOM 182 CE3 TRP A 11 1.189 7.905 0.900 1.00 0.00 C ATOM 183 CZ2 TRP A 11 1.353 10.597 0.077 1.00 0.00 C ATOM 184 CZ3 TRP A 11 1.124 8.940 1.850 1.00 0.00 C ATOM 185 CH2 TRP A 11 1.233 10.282 1.444 1.00 0.00 C ATOM 0 H TRP A 11 1.821 3.392 -2.023 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.237 5.265 -1.155 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.215 5.556 -0.848 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.384 5.682 -2.587 1.00 0.00 H new ATOM 0 HD1 TRP A 11 1.551 7.942 -3.757 1.00 0.00 H new ATOM 0 HE1 TRP A 11 1.403 10.349 -2.833 1.00 0.00 H new ATOM 0 HE3 TRP A 11 1.130 6.879 1.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 1.432 11.625 -0.245 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.990 8.703 2.895 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.225 11.071 2.181 1.00 0.00 H new