USER MOD reduce.3.24.130724 H: found=0, std=0, add=128, rem=0, adj=3 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+ -110:sc= -0.613 (180deg=-0.697) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 MET CE :methyl 150:sc= -2.72! (180deg=-5.19!) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= -0.406 (180deg=-1.98!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -0.630 4.684 -8.886 1.00 0.00 N ATOM 2 CA ILE A 1 -0.344 4.218 -7.499 1.00 0.00 C ATOM 3 C ILE A 1 0.342 2.850 -7.553 1.00 0.00 C ATOM 4 O ILE A 1 -0.073 1.966 -8.276 1.00 0.00 O ATOM 5 CB ILE A 1 -1.655 4.107 -6.713 1.00 0.00 C ATOM 6 CG1 ILE A 1 -2.635 3.207 -7.471 1.00 0.00 C ATOM 7 CG2 ILE A 1 -2.270 5.498 -6.549 1.00 0.00 C ATOM 8 CD1 ILE A 1 -3.640 2.605 -6.487 1.00 0.00 C ATOM 0 H1 ILE A 1 -0.011 5.487 -9.117 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.455 3.908 -9.556 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.624 4.983 -8.954 1.00 0.00 H new ATOM 0 HA ILE A 1 0.312 4.933 -7.003 1.00 0.00 H new ATOM 0 HB ILE A 1 -1.452 3.678 -5.732 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -3.158 3.783 -8.235 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.093 2.413 -7.985 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -3.203 5.420 -5.990 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -1.576 6.141 -6.008 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -2.471 5.925 -7.531 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -4.338 1.964 -7.026 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -3.109 2.015 -5.740 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.190 3.406 -5.993 1.00 0.00 H new ATOM 22 N ASN A 2 1.394 2.670 -6.802 1.00 0.00 N ATOM 23 CA ASN A 2 2.106 1.360 -6.819 1.00 0.00 C ATOM 24 C ASN A 2 2.774 1.119 -5.464 1.00 0.00 C ATOM 25 O ASN A 2 2.360 0.270 -4.700 1.00 0.00 O ATOM 26 CB ASN A 2 3.174 1.378 -7.916 1.00 0.00 C ATOM 27 CG ASN A 2 3.342 -0.032 -8.488 1.00 0.00 C ATOM 28 OD1 ASN A 2 2.618 -0.429 -9.378 1.00 0.00 O ATOM 29 ND2 ASN A 2 4.276 -0.808 -8.012 1.00 0.00 N ATOM 0 H ASN A 2 1.791 3.372 -6.178 1.00 0.00 H new ATOM 0 HA ASN A 2 1.391 0.562 -7.016 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.887 2.071 -8.707 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.121 1.733 -7.510 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.398 -1.748 -8.388 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.884 -0.474 -7.264 1.00 0.00 H new ATOM 36 N TRP A 3 3.806 1.857 -5.159 1.00 0.00 N ATOM 37 CA TRP A 3 4.500 1.664 -3.856 1.00 0.00 C ATOM 38 C TRP A 3 3.608 2.180 -2.725 1.00 0.00 C ATOM 39 O TRP A 3 3.701 1.738 -1.599 1.00 0.00 O ATOM 40 CB TRP A 3 5.822 2.432 -3.863 1.00 0.00 C ATOM 41 CG TRP A 3 6.554 2.195 -2.580 1.00 0.00 C ATOM 42 CD1 TRP A 3 7.161 3.159 -1.848 1.00 0.00 C ATOM 43 CD2 TRP A 3 6.777 0.939 -1.868 1.00 0.00 C ATOM 44 NE1 TRP A 3 7.739 2.575 -0.736 1.00 0.00 N ATOM 45 CE2 TRP A 3 7.530 1.217 -0.704 1.00 0.00 C ATOM 46 CE3 TRP A 3 6.403 -0.398 -2.109 1.00 0.00 C ATOM 47 CZ2 TRP A 3 7.903 0.217 0.185 1.00 0.00 C ATOM 48 CZ3 TRP A 3 6.779 -1.413 -1.213 1.00 0.00 C ATOM 49 CH2 TRP A 3 7.527 -1.105 -0.066 1.00 0.00 C ATOM 0 H TRP A 3 4.198 2.585 -5.756 1.00 0.00 H new ATOM 0 HA TRP A 3 4.702 0.604 -3.702 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.434 2.112 -4.706 1.00 0.00 H new ATOM 0 HB3 TRP A 3 5.633 3.498 -3.993 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.189 4.211 -2.092 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.258 3.090 -0.025 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.824 -0.644 -2.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.480 0.460 1.065 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.491 -2.435 -1.408 1.00 0.00 H new ATOM 0 HH2 TRP A 3 7.811 -1.888 0.621 1.00 0.00 H new ATOM 60 N LYS A 4 2.739 3.109 -3.019 1.00 0.00 N ATOM 61 CA LYS A 4 1.835 3.645 -1.965 1.00 0.00 C ATOM 62 C LYS A 4 0.532 2.843 -1.966 1.00 0.00 C ATOM 63 O LYS A 4 -0.308 2.998 -1.100 1.00 0.00 O ATOM 64 CB LYS A 4 1.532 5.111 -2.249 1.00 0.00 C ATOM 65 CG LYS A 4 2.666 5.981 -1.705 1.00 0.00 C ATOM 66 CD LYS A 4 3.455 6.578 -2.872 1.00 0.00 C ATOM 67 CE LYS A 4 2.657 7.725 -3.492 1.00 0.00 C ATOM 68 NZ LYS A 4 3.501 8.952 -3.529 1.00 0.00 N ATOM 0 H LYS A 4 2.617 3.519 -3.945 1.00 0.00 H new ATOM 0 HA LYS A 4 2.317 3.560 -0.991 1.00 0.00 H new ATOM 0 HB2 LYS A 4 1.421 5.269 -3.322 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.587 5.395 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.261 6.777 -1.081 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.325 5.385 -1.073 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.422 6.940 -2.524 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.653 5.812 -3.621 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.339 7.458 -4.500 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.753 7.909 -2.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.959 9.733 -3.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.783 9.209 -2.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.351 8.772 -4.101 1.00 0.00 H new ATOM 82 N GLY A 5 0.372 1.965 -2.919 1.00 0.00 N ATOM 83 CA GLY A 5 -0.851 1.124 -2.970 1.00 0.00 C ATOM 84 C GLY A 5 -0.481 -0.258 -2.439 1.00 0.00 C ATOM 85 O GLY A 5 -1.209 -1.218 -2.586 1.00 0.00 O ATOM 0 H GLY A 5 1.043 1.796 -3.668 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.645 1.566 -2.368 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.226 1.054 -3.991 1.00 0.00 H new ATOM 89 N ILE A 6 0.664 -0.347 -1.826 1.00 0.00 N ATOM 90 CA ILE A 6 1.134 -1.638 -1.275 1.00 0.00 C ATOM 91 C ILE A 6 1.773 -1.366 0.093 1.00 0.00 C ATOM 92 O ILE A 6 1.601 -2.118 1.031 1.00 0.00 O ATOM 93 CB ILE A 6 2.147 -2.243 -2.263 1.00 0.00 C ATOM 94 CG1 ILE A 6 1.439 -3.298 -3.118 1.00 0.00 C ATOM 95 CG2 ILE A 6 3.320 -2.891 -1.523 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.270 -2.769 -4.544 1.00 0.00 C ATOM 0 H ILE A 6 1.302 0.436 -1.683 1.00 0.00 H new ATOM 0 HA ILE A 6 0.316 -2.347 -1.143 1.00 0.00 H new ATOM 0 HB ILE A 6 2.540 -1.445 -2.893 1.00 0.00 H new ATOM 0 HG12 ILE A 6 2.017 -4.222 -3.128 1.00 0.00 H new ATOM 0 HG13 ILE A 6 0.466 -3.536 -2.689 1.00 0.00 H new ATOM 0 HG21 ILE A 6 4.020 -3.310 -2.246 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.829 -2.140 -0.919 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.948 -3.685 -0.876 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.766 -3.519 -5.153 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.674 -1.857 -4.525 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.250 -2.554 -4.971 1.00 0.00 H new ATOM 108 N ALA A 7 2.486 -0.278 0.215 1.00 0.00 N ATOM 109 CA ALA A 7 3.108 0.063 1.522 1.00 0.00 C ATOM 110 C ALA A 7 2.204 1.070 2.236 1.00 0.00 C ATOM 111 O ALA A 7 2.399 1.394 3.390 1.00 0.00 O ATOM 112 CB ALA A 7 4.487 0.683 1.287 1.00 0.00 C ATOM 0 H ALA A 7 2.663 0.388 -0.537 1.00 0.00 H new ATOM 0 HA ALA A 7 3.224 -0.834 2.130 1.00 0.00 H new ATOM 0 HB1 ALA A 7 4.942 0.933 2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 7 5.121 -0.029 0.759 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.382 1.588 0.689 1.00 0.00 H new ATOM 118 N ALA A 8 1.206 1.558 1.545 1.00 0.00 N ATOM 119 CA ALA A 8 0.267 2.538 2.154 1.00 0.00 C ATOM 120 C ALA A 8 -1.165 2.013 2.003 1.00 0.00 C ATOM 121 O ALA A 8 -2.067 2.433 2.695 1.00 0.00 O ATOM 122 CB ALA A 8 0.398 3.884 1.439 1.00 0.00 C ATOM 0 H ALA A 8 1.002 1.315 0.576 1.00 0.00 H new ATOM 0 HA ALA A 8 0.502 2.669 3.210 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.290 4.602 1.886 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.420 4.251 1.538 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.158 3.760 0.383 1.00 0.00 H new ATOM 128 N MET A 9 -1.372 1.081 1.111 1.00 0.00 N ATOM 129 CA MET A 9 -2.731 0.509 0.922 1.00 0.00 C ATOM 130 C MET A 9 -2.779 -0.824 1.666 1.00 0.00 C ATOM 131 O MET A 9 -3.206 -0.897 2.798 1.00 0.00 O ATOM 132 CB MET A 9 -2.987 0.293 -0.573 1.00 0.00 C ATOM 133 CG MET A 9 -4.400 -0.248 -0.789 1.00 0.00 C ATOM 134 SD MET A 9 -4.808 -0.181 -2.552 1.00 0.00 S ATOM 135 CE MET A 9 -5.656 1.419 -2.530 1.00 0.00 C ATOM 0 H MET A 9 -0.652 0.691 0.503 1.00 0.00 H new ATOM 0 HA MET A 9 -3.496 1.182 1.309 1.00 0.00 H new ATOM 0 HB2 MET A 9 -2.862 1.233 -1.111 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.255 -0.406 -0.978 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.467 -1.274 -0.428 1.00 0.00 H new ATOM 0 HG3 MET A 9 -5.118 0.339 -0.216 1.00 0.00 H new ATOM 0 HE1 MET A 9 -5.530 1.911 -3.494 1.00 0.00 H new ATOM 0 HE2 MET A 9 -6.718 1.265 -2.337 1.00 0.00 H new ATOM 0 HE3 MET A 9 -5.232 2.045 -1.745 1.00 0.00 H new ATOM 145 N ALA A 10 -2.313 -1.878 1.063 1.00 0.00 N ATOM 146 CA ALA A 10 -2.311 -3.179 1.772 1.00 0.00 C ATOM 147 C ALA A 10 -1.716 -2.960 3.163 1.00 0.00 C ATOM 148 O ALA A 10 -2.088 -3.611 4.119 1.00 0.00 O ATOM 149 CB ALA A 10 -1.459 -4.186 0.999 1.00 0.00 C ATOM 0 H ALA A 10 -1.936 -1.894 0.115 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.326 -3.568 1.852 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.460 -5.142 1.523 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.872 -4.320 -0.001 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.437 -3.815 0.923 1.00 0.00 H new ATOM 155 N LYS A 11 -0.801 -2.031 3.287 1.00 0.00 N ATOM 156 CA LYS A 11 -0.200 -1.762 4.623 1.00 0.00 C ATOM 157 C LYS A 11 -1.252 -1.096 5.512 1.00 0.00 C ATOM 158 O LYS A 11 -1.411 -1.440 6.667 1.00 0.00 O ATOM 159 CB LYS A 11 1.009 -0.835 4.472 1.00 0.00 C ATOM 160 CG LYS A 11 1.652 -0.607 5.841 1.00 0.00 C ATOM 161 CD LYS A 11 2.941 -1.427 5.946 1.00 0.00 C ATOM 162 CE LYS A 11 2.740 -2.578 6.935 1.00 0.00 C ATOM 163 NZ LYS A 11 2.209 -2.043 8.222 1.00 0.00 N ATOM 0 H LYS A 11 -0.448 -1.452 2.525 1.00 0.00 H new ATOM 0 HA LYS A 11 0.128 -2.698 5.074 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.734 -1.274 3.787 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.699 0.117 4.041 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.870 0.452 5.980 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.960 -0.896 6.632 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.215 -1.820 4.967 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.763 -0.791 6.275 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.048 -3.311 6.520 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.685 -3.094 7.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.600 -2.592 9.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.484 -1.045 8.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.172 -2.119 8.228 1.00 0.00 H new ATOM 177 N LYS A 12 -1.980 -0.149 4.981 1.00 0.00 N ATOM 178 CA LYS A 12 -3.029 0.526 5.802 1.00 0.00 C ATOM 179 C LYS A 12 -4.414 0.123 5.286 1.00 0.00 C ATOM 180 O LYS A 12 -5.202 -0.477 5.992 1.00 0.00 O ATOM 181 CB LYS A 12 -2.869 2.046 5.702 1.00 0.00 C ATOM 182 CG LYS A 12 -1.863 2.529 6.750 1.00 0.00 C ATOM 183 CD LYS A 12 -1.906 4.057 6.829 1.00 0.00 C ATOM 184 CE LYS A 12 -1.025 4.538 7.982 1.00 0.00 C ATOM 185 NZ LYS A 12 -0.513 5.904 7.678 1.00 0.00 N ATOM 0 H LYS A 12 -1.895 0.185 4.021 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.923 0.223 6.844 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.529 2.321 4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.832 2.534 5.856 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.098 2.097 7.723 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.859 2.195 6.487 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.561 4.489 5.890 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.932 4.394 6.977 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.596 4.550 8.910 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.192 3.850 8.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.087 6.232 8.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.046 5.878 6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.314 6.556 7.558 1.00 0.00 H new ATOM 199 N LEU A 13 -4.713 0.442 4.056 1.00 0.00 N ATOM 200 CA LEU A 13 -6.040 0.076 3.484 1.00 0.00 C ATOM 201 C LEU A 13 -6.309 -1.416 3.705 1.00 0.00 C ATOM 202 O LEU A 13 -7.135 -1.786 4.518 1.00 0.00 O ATOM 203 CB LEU A 13 -6.048 0.374 1.985 1.00 0.00 C ATOM 204 CG LEU A 13 -6.535 1.804 1.747 1.00 0.00 C ATOM 205 CD1 LEU A 13 -5.336 2.751 1.699 1.00 0.00 C ATOM 206 CD2 LEU A 13 -7.287 1.869 0.415 1.00 0.00 C ATOM 0 H LEU A 13 -4.092 0.943 3.420 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.816 0.659 3.979 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.047 0.247 1.574 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.697 -0.332 1.467 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.200 2.101 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.684 3.770 1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.797 2.704 2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.671 2.455 0.888 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.635 2.887 0.243 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -6.620 1.572 -0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.142 1.194 0.447 1.00 0.00 H new ATOM 218 N LEU A 14 -5.630 -2.281 2.993 1.00 0.00 N ATOM 219 CA LEU A 14 -5.876 -3.742 3.188 1.00 0.00 C ATOM 220 C LEU A 14 -4.879 -4.290 4.209 1.00 0.00 C ATOM 221 O LEU A 14 -4.578 -5.468 4.217 1.00 0.00 O ATOM 222 CB LEU A 14 -5.714 -4.501 1.862 1.00 0.00 C ATOM 223 CG LEU A 14 -6.151 -3.629 0.681 1.00 0.00 C ATOM 224 CD1 LEU A 14 -5.006 -3.537 -0.329 1.00 0.00 C ATOM 225 CD2 LEU A 14 -7.372 -4.261 0.006 1.00 0.00 C ATOM 0 H LEU A 14 -4.926 -2.043 2.295 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.896 -3.880 3.548 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.674 -4.801 1.734 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.308 -5.414 1.885 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.407 -2.632 1.038 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.313 -2.917 -1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.133 -3.093 0.150 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.755 -4.536 -0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.684 -3.642 -0.835 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.114 -5.257 -0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.188 -4.335 0.725 1.00 0.00 H new HETATM 237 N NH2 A 15 -4.347 -3.477 5.080 1.00 0.00 N TER 240 NH2 A 15