USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 130 hydrogens (2 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 ILE N :NH3+ -166:sc= 0 (180deg=-0.0992) USER MOD Single : A 2 ASN : amide:sc= -0.252 X(o=-0.25,f=-0.071) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl -140:sc= -0.0147 (180deg=-0.279) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= -0.0123 (180deg=-0.221) USER MOD Single : A 12 LYS NZ :NH3+ 162:sc= -0.0833 (180deg=-0.894) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 6.520 -1.580 -8.236 1.00 0.00 N ATOM 2 CA ILE A 1 5.121 -1.997 -8.544 1.00 0.00 C ATOM 3 C ILE A 1 4.180 -1.465 -7.460 1.00 0.00 C ATOM 4 O ILE A 1 4.035 -2.050 -6.405 1.00 0.00 O ATOM 5 CB ILE A 1 5.044 -3.528 -8.594 1.00 0.00 C ATOM 6 CG1 ILE A 1 5.626 -4.022 -9.920 1.00 0.00 C ATOM 7 CG2 ILE A 1 3.586 -3.981 -8.486 1.00 0.00 C ATOM 8 CD1 ILE A 1 4.677 -3.658 -11.065 1.00 0.00 C ATOM 0 H1 ILE A 1 7.119 -1.728 -9.073 1.00 0.00 H new ATOM 0 H2 ILE A 1 6.533 -0.573 -7.975 1.00 0.00 H new ATOM 0 H3 ILE A 1 6.885 -2.147 -7.444 1.00 0.00 H new ATOM 0 HA ILE A 1 4.822 -1.590 -9.510 1.00 0.00 H new ATOM 0 HB ILE A 1 5.613 -3.942 -7.762 1.00 0.00 H new ATOM 0 HG12 ILE A 1 6.605 -3.573 -10.089 1.00 0.00 H new ATOM 0 HG13 ILE A 1 5.772 -5.102 -9.885 1.00 0.00 H new ATOM 0 HG21 ILE A 1 3.540 -5.069 -8.522 1.00 0.00 H new ATOM 0 HG22 ILE A 1 3.165 -3.631 -7.543 1.00 0.00 H new ATOM 0 HG23 ILE A 1 3.014 -3.566 -9.315 1.00 0.00 H new ATOM 0 HD11 ILE A 1 5.093 -4.011 -12.009 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.708 -4.128 -10.898 1.00 0.00 H new ATOM 0 HD13 ILE A 1 4.553 -2.576 -11.105 1.00 0.00 H new ATOM 22 N ASN A 2 3.534 -0.360 -7.716 1.00 0.00 N ATOM 23 CA ASN A 2 2.597 0.208 -6.708 1.00 0.00 C ATOM 24 C ASN A 2 3.254 0.187 -5.326 1.00 0.00 C ATOM 25 O ASN A 2 3.198 -0.795 -4.616 1.00 0.00 O ATOM 26 CB ASN A 2 1.316 -0.631 -6.677 1.00 0.00 C ATOM 27 CG ASN A 2 0.111 0.268 -6.957 1.00 0.00 C ATOM 28 OD1 ASN A 2 -0.748 -0.077 -7.743 1.00 0.00 O ATOM 29 ND2 ASN A 2 0.013 1.413 -6.344 1.00 0.00 N ATOM 0 H ASN A 2 3.616 0.174 -8.581 1.00 0.00 H new ATOM 0 HA ASN A 2 2.355 1.236 -6.977 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.371 -1.426 -7.421 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.207 -1.111 -5.705 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.786 2.021 -6.524 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.735 1.702 -5.684 1.00 0.00 H new ATOM 36 N TRP A 3 3.876 1.265 -4.935 1.00 0.00 N ATOM 37 CA TRP A 3 4.528 1.298 -3.596 1.00 0.00 C ATOM 38 C TRP A 3 3.635 2.059 -2.616 1.00 0.00 C ATOM 39 O TRP A 3 3.794 1.965 -1.415 1.00 0.00 O ATOM 40 CB TRP A 3 5.887 1.991 -3.703 1.00 0.00 C ATOM 41 CG TRP A 3 6.586 1.929 -2.383 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.209 2.974 -1.788 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.750 0.792 -1.481 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.746 2.550 -0.587 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.490 1.220 -0.355 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.337 -0.555 -1.527 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.811 0.356 0.684 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.659 -1.432 -0.476 1.00 0.00 C ATOM 49 CH2 TRP A 3 7.395 -0.976 0.627 1.00 0.00 C ATOM 0 H TRP A 3 3.961 2.121 -5.483 1.00 0.00 H new ATOM 0 HA TRP A 3 4.674 0.279 -3.237 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.493 1.509 -4.470 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.754 3.029 -4.007 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.275 3.975 -2.187 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.269 3.151 0.050 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.771 -0.915 -2.373 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.379 0.712 1.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.338 -2.462 -0.519 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.640 -1.654 1.431 1.00 0.00 H new ATOM 60 N LYS A 4 2.689 2.805 -3.118 1.00 0.00 N ATOM 61 CA LYS A 4 1.776 3.566 -2.216 1.00 0.00 C ATOM 62 C LYS A 4 0.442 2.823 -2.115 1.00 0.00 C ATOM 63 O LYS A 4 -0.370 3.093 -1.252 1.00 0.00 O ATOM 64 CB LYS A 4 1.547 4.960 -2.788 1.00 0.00 C ATOM 65 CG LYS A 4 0.790 5.817 -1.771 1.00 0.00 C ATOM 66 CD LYS A 4 1.781 6.689 -0.995 1.00 0.00 C ATOM 67 CE LYS A 4 1.585 8.156 -1.383 1.00 0.00 C ATOM 68 NZ LYS A 4 2.395 8.461 -2.595 1.00 0.00 N ATOM 0 H LYS A 4 2.508 2.921 -4.115 1.00 0.00 H new ATOM 0 HA LYS A 4 2.221 3.654 -1.225 1.00 0.00 H new ATOM 0 HB2 LYS A 4 2.502 5.425 -3.031 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.980 4.894 -3.716 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.060 6.445 -2.281 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.236 5.178 -1.083 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.631 6.562 0.077 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.803 6.378 -1.212 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.531 8.354 -1.578 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.885 8.804 -0.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.262 9.458 -2.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.400 8.287 -2.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.089 7.851 -3.380 1.00 0.00 H new ATOM 82 N GLY A 5 0.229 1.869 -2.978 1.00 0.00 N ATOM 83 CA GLY A 5 -1.027 1.077 -2.930 1.00 0.00 C ATOM 84 C GLY A 5 -0.686 -0.279 -2.321 1.00 0.00 C ATOM 85 O GLY A 5 -1.426 -1.237 -2.422 1.00 0.00 O ATOM 0 H GLY A 5 0.877 1.604 -3.719 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.781 1.588 -2.331 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.443 0.955 -3.930 1.00 0.00 H new ATOM 89 N ILE A 6 0.450 -0.349 -1.683 1.00 0.00 N ATOM 90 CA ILE A 6 0.898 -1.608 -1.047 1.00 0.00 C ATOM 91 C ILE A 6 1.622 -1.236 0.252 1.00 0.00 C ATOM 92 O ILE A 6 1.432 -1.852 1.281 1.00 0.00 O ATOM 93 CB ILE A 6 1.835 -2.343 -2.019 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.031 -3.388 -2.793 1.00 0.00 C ATOM 95 CG2 ILE A 6 2.968 -3.040 -1.259 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.072 -3.064 -4.288 1.00 0.00 C ATOM 0 H ILE A 6 1.096 0.433 -1.577 1.00 0.00 H new ATOM 0 HA ILE A 6 0.062 -2.268 -0.817 1.00 0.00 H new ATOM 0 HB ILE A 6 2.271 -1.616 -2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.441 -4.382 -2.615 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.001 -3.401 -2.442 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.619 -3.554 -1.967 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.546 -2.299 -0.707 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.547 -3.764 -0.562 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.498 -3.810 -4.838 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.641 -2.077 -4.458 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.106 -3.074 -4.634 1.00 0.00 H new ATOM 108 N ALA A 7 2.430 -0.209 0.213 1.00 0.00 N ATOM 109 CA ALA A 7 3.138 0.226 1.449 1.00 0.00 C ATOM 110 C ALA A 7 2.242 1.229 2.180 1.00 0.00 C ATOM 111 O ALA A 7 2.488 1.594 3.313 1.00 0.00 O ATOM 112 CB ALA A 7 4.462 0.895 1.078 1.00 0.00 C ATOM 0 H ALA A 7 2.629 0.345 -0.620 1.00 0.00 H new ATOM 0 HA ALA A 7 3.347 -0.633 2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.976 1.212 1.985 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.088 0.187 0.534 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.267 1.764 0.449 1.00 0.00 H new ATOM 118 N ALA A 8 1.201 1.671 1.527 1.00 0.00 N ATOM 119 CA ALA A 8 0.269 2.648 2.150 1.00 0.00 C ATOM 120 C ALA A 8 -1.155 2.089 2.090 1.00 0.00 C ATOM 121 O ALA A 8 -2.016 2.464 2.862 1.00 0.00 O ATOM 122 CB ALA A 8 0.331 3.967 1.378 1.00 0.00 C ATOM 0 H ALA A 8 0.956 1.392 0.577 1.00 0.00 H new ATOM 0 HA ALA A 8 0.552 2.820 3.188 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.351 4.686 1.831 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.347 4.360 1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.041 3.796 0.341 1.00 0.00 H new ATOM 128 N MET A 9 -1.408 1.186 1.180 1.00 0.00 N ATOM 129 CA MET A 9 -2.766 0.594 1.068 1.00 0.00 C ATOM 130 C MET A 9 -2.758 -0.774 1.741 1.00 0.00 C ATOM 131 O MET A 9 -3.189 -0.926 2.866 1.00 0.00 O ATOM 132 CB MET A 9 -3.139 0.439 -0.408 1.00 0.00 C ATOM 133 CG MET A 9 -4.589 -0.036 -0.523 1.00 0.00 C ATOM 134 SD MET A 9 -4.983 -0.359 -2.260 1.00 0.00 S ATOM 135 CE MET A 9 -5.196 1.363 -2.772 1.00 0.00 C ATOM 0 H MET A 9 -0.727 0.834 0.508 1.00 0.00 H new ATOM 0 HA MET A 9 -3.496 1.243 1.552 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.015 1.390 -0.927 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.472 -0.276 -0.889 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.735 -0.940 0.068 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.263 0.720 -0.121 1.00 0.00 H new ATOM 0 HE1 MET A 9 -6.042 1.437 -3.456 1.00 0.00 H new ATOM 0 HE2 MET A 9 -5.383 1.983 -1.895 1.00 0.00 H new ATOM 0 HE3 MET A 9 -4.292 1.708 -3.274 1.00 0.00 H new ATOM 145 N ALA A 10 -2.256 -1.778 1.076 1.00 0.00 N ATOM 146 CA ALA A 10 -2.215 -3.116 1.708 1.00 0.00 C ATOM 147 C ALA A 10 -1.600 -2.964 3.095 1.00 0.00 C ATOM 148 O ALA A 10 -1.897 -3.711 4.004 1.00 0.00 O ATOM 149 CB ALA A 10 -1.365 -4.066 0.864 1.00 0.00 C ATOM 0 H ALA A 10 -1.877 -1.726 0.131 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.221 -3.529 1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.340 -5.048 1.336 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.798 -4.153 -0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.351 -3.675 0.786 1.00 0.00 H new ATOM 155 N LYS A 11 -0.755 -1.983 3.265 1.00 0.00 N ATOM 156 CA LYS A 11 -0.138 -1.769 4.599 1.00 0.00 C ATOM 157 C LYS A 11 -1.175 -1.120 5.514 1.00 0.00 C ATOM 158 O LYS A 11 -1.302 -1.469 6.671 1.00 0.00 O ATOM 159 CB LYS A 11 1.077 -0.849 4.463 1.00 0.00 C ATOM 160 CG LYS A 11 2.355 -1.679 4.563 1.00 0.00 C ATOM 161 CD LYS A 11 3.114 -1.302 5.837 1.00 0.00 C ATOM 162 CE LYS A 11 4.268 -2.282 6.055 1.00 0.00 C ATOM 163 NZ LYS A 11 5.246 -2.158 4.938 1.00 0.00 N ATOM 0 H LYS A 11 -0.468 -1.325 2.540 1.00 0.00 H new ATOM 0 HA LYS A 11 0.186 -2.722 5.018 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.045 -0.324 3.508 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.061 -0.090 5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.111 -2.741 4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.983 -1.505 3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.497 -0.285 5.757 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.440 -1.322 6.693 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.759 -2.076 7.006 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.887 -3.302 6.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.119 -2.667 5.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.838 -2.566 4.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.464 -1.154 4.777 1.00 0.00 H new ATOM 177 N LYS A 12 -1.927 -0.183 4.999 1.00 0.00 N ATOM 178 CA LYS A 12 -2.963 0.479 5.843 1.00 0.00 C ATOM 179 C LYS A 12 -4.362 0.072 5.362 1.00 0.00 C ATOM 180 O LYS A 12 -5.118 -0.548 6.082 1.00 0.00 O ATOM 181 CB LYS A 12 -2.810 1.999 5.748 1.00 0.00 C ATOM 182 CG LYS A 12 -3.671 2.666 6.825 1.00 0.00 C ATOM 183 CD LYS A 12 -2.945 2.602 8.169 1.00 0.00 C ATOM 184 CE LYS A 12 -3.563 3.616 9.132 1.00 0.00 C ATOM 185 NZ LYS A 12 -5.037 3.673 8.914 1.00 0.00 N ATOM 0 H LYS A 12 -1.869 0.150 4.037 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.834 0.167 6.879 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.765 2.279 5.878 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.112 2.345 4.760 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.870 3.703 6.556 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.636 2.165 6.897 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.018 1.598 8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.885 2.814 8.032 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.348 3.333 10.162 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.123 4.600 8.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.493 4.110 9.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.241 4.239 8.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.406 2.709 8.784 1.00 0.00 H new ATOM 199 N LEU A 13 -4.712 0.419 4.152 1.00 0.00 N ATOM 200 CA LEU A 13 -6.061 0.057 3.625 1.00 0.00 C ATOM 201 C LEU A 13 -6.240 -1.463 3.642 1.00 0.00 C ATOM 202 O LEU A 13 -6.963 -2.002 4.457 1.00 0.00 O ATOM 203 CB LEU A 13 -6.200 0.560 2.188 1.00 0.00 C ATOM 204 CG LEU A 13 -7.013 1.858 2.175 1.00 0.00 C ATOM 205 CD1 LEU A 13 -6.158 2.993 1.609 1.00 0.00 C ATOM 206 CD2 LEU A 13 -8.254 1.674 1.297 1.00 0.00 C ATOM 0 H LEU A 13 -4.120 0.939 3.504 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.822 0.518 4.255 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.215 0.732 1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.691 -0.195 1.574 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.317 2.104 3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.738 3.916 1.600 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.273 3.126 2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.853 2.747 0.592 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.833 2.597 1.287 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.947 1.427 0.281 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.866 0.866 1.697 1.00 0.00 H new ATOM 218 N LEU A 14 -5.595 -2.160 2.744 1.00 0.00 N ATOM 219 CA LEU A 14 -5.740 -3.644 2.711 1.00 0.00 C ATOM 220 C LEU A 14 -4.817 -4.269 3.759 1.00 0.00 C ATOM 221 O LEU A 14 -4.613 -5.467 3.774 1.00 0.00 O ATOM 222 CB LEU A 14 -5.365 -4.162 1.318 1.00 0.00 C ATOM 223 CG LEU A 14 -6.627 -4.594 0.565 1.00 0.00 C ATOM 224 CD1 LEU A 14 -7.132 -5.921 1.133 1.00 0.00 C ATOM 225 CD2 LEU A 14 -7.711 -3.526 0.724 1.00 0.00 C ATOM 0 H LEU A 14 -4.976 -1.767 2.035 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.772 -3.916 2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.846 -3.384 0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.678 -5.003 1.406 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.392 -4.717 -0.492 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.030 -6.228 0.597 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.362 -6.683 1.017 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.365 -5.799 2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.608 -3.835 0.187 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.946 -3.400 1.781 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.353 -2.580 0.317 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.249 -3.502 4.648 1.00 0.00 N TER 240 NH2 A 15