USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 GLU N :NH3+ -131:sc= 0.0231 (180deg=-0.617) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0602 K(o=-0.06,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 0.634 1.463 -15.723 1.00 0.00 N ATOM 2 CA GLU A 1 -0.420 0.408 -15.699 1.00 0.00 C ATOM 3 C GLU A 1 -1.797 1.048 -15.508 1.00 0.00 C ATOM 4 O GLU A 1 -1.955 2.248 -15.635 1.00 0.00 O ATOM 5 CB GLU A 1 -0.069 -0.477 -14.502 1.00 0.00 C ATOM 6 CG GLU A 1 1.205 -1.271 -14.803 1.00 0.00 C ATOM 7 CD GLU A 1 1.570 -2.167 -13.607 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.971 -2.007 -12.553 1.00 0.00 O ATOM 9 OE2 GLU A 1 2.450 -2.995 -13.767 1.00 0.00 O ATOM 0 H1 GLU A 1 1.255 1.315 -16.544 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.187 2.399 -15.792 1.00 0.00 H new ATOM 0 H3 GLU A 1 1.197 1.412 -14.850 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.458 -0.162 -16.627 1.00 0.00 H new ATOM 0 HB2 GLU A 1 0.075 0.137 -13.613 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -0.892 -1.159 -14.288 1.00 0.00 H new ATOM 0 HG2 GLU A 1 1.059 -1.883 -15.693 1.00 0.00 H new ATOM 0 HG3 GLU A 1 2.026 -0.587 -15.018 1.00 0.00 H new ATOM 17 N LEU A 2 -2.790 0.255 -15.198 1.00 0.00 N ATOM 18 CA LEU A 2 -4.162 0.809 -14.991 1.00 0.00 C ATOM 19 C LEU A 2 -4.203 1.632 -13.701 1.00 0.00 C ATOM 20 O LEU A 2 -4.997 2.543 -13.564 1.00 0.00 O ATOM 21 CB LEU A 2 -5.081 -0.410 -14.876 1.00 0.00 C ATOM 22 CG LEU A 2 -5.196 -1.098 -16.237 1.00 0.00 C ATOM 23 CD1 LEU A 2 -6.011 -2.383 -16.092 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.897 -0.164 -17.228 1.00 0.00 C ATOM 0 H LEU A 2 -2.710 -0.755 -15.079 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.466 1.467 -15.805 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.686 -1.107 -14.137 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.067 -0.103 -14.528 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.198 -1.337 -16.605 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.093 -2.873 -17.062 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.515 -3.051 -15.388 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -7.008 -2.142 -15.722 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.978 -0.656 -18.197 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.894 0.076 -16.859 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.319 0.754 -17.334 1.00 0.00 H new ATOM 36 N LEU A 3 -3.358 1.306 -12.748 1.00 0.00 N ATOM 37 CA LEU A 3 -3.335 2.050 -11.452 1.00 0.00 C ATOM 38 C LEU A 3 -4.713 2.048 -10.799 1.00 0.00 C ATOM 39 O LEU A 3 -5.524 2.931 -11.009 1.00 0.00 O ATOM 40 CB LEU A 3 -2.903 3.471 -11.774 1.00 0.00 C ATOM 41 CG LEU A 3 -1.411 3.487 -12.095 1.00 0.00 C ATOM 42 CD1 LEU A 3 -1.059 4.787 -12.819 1.00 0.00 C ATOM 43 CD2 LEU A 3 -0.610 3.393 -10.795 1.00 0.00 C ATOM 0 H LEU A 3 -2.678 0.549 -12.817 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.649 1.579 -10.748 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -3.473 3.853 -12.621 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.111 4.127 -10.928 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.167 2.639 -12.734 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.007 4.799 -13.048 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.630 4.854 -13.745 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.302 5.636 -12.181 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.456 3.404 -11.023 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.853 4.241 -10.155 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.861 2.466 -10.279 1.00 0.00 H new ATOM 55 N GLU A 4 -4.954 1.065 -9.991 1.00 0.00 N ATOM 56 CA GLU A 4 -6.246 0.954 -9.272 1.00 0.00 C ATOM 57 C GLU A 4 -5.982 0.432 -7.871 1.00 0.00 C ATOM 58 O GLU A 4 -5.533 -0.681 -7.674 1.00 0.00 O ATOM 59 CB GLU A 4 -7.082 -0.032 -10.069 1.00 0.00 C ATOM 60 CG GLU A 4 -7.698 0.695 -11.263 1.00 0.00 C ATOM 61 CD GLU A 4 -8.127 -0.310 -12.345 1.00 0.00 C ATOM 62 OE1 GLU A 4 -8.127 -1.500 -12.068 1.00 0.00 O ATOM 63 OE2 GLU A 4 -8.446 0.133 -13.436 1.00 0.00 O ATOM 0 H GLU A 4 -4.293 0.314 -9.793 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.761 1.910 -9.181 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.463 -0.861 -10.411 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.865 -0.457 -9.441 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.560 1.276 -10.936 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.977 1.399 -11.678 1.00 0.00 H new ATOM 70 N LEU A 5 -6.266 1.245 -6.898 1.00 0.00 N ATOM 71 CA LEU A 5 -6.063 0.876 -5.469 1.00 0.00 C ATOM 72 C LEU A 5 -4.661 0.278 -5.259 1.00 0.00 C ATOM 73 O LEU A 5 -4.417 -0.520 -4.377 1.00 0.00 O ATOM 74 CB LEU A 5 -7.142 -0.149 -5.251 1.00 0.00 C ATOM 75 CG LEU A 5 -7.699 -0.098 -3.820 1.00 0.00 C ATOM 76 CD1 LEU A 5 -8.736 -1.206 -3.635 1.00 0.00 C ATOM 77 CD2 LEU A 5 -6.579 -0.287 -2.796 1.00 0.00 C ATOM 0 H LEU A 5 -6.643 2.182 -7.037 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.122 1.716 -4.777 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.951 0.019 -5.962 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.744 -1.144 -5.450 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.160 0.877 -3.664 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -9.131 -1.169 -2.620 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.550 -1.065 -4.346 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -8.268 -2.175 -3.807 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.996 -0.247 -1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -6.102 -1.254 -2.953 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.840 0.506 -2.914 1.00 0.00 H new ATOM 89 N ASP A 6 -3.754 0.666 -6.095 1.00 0.00 N ATOM 90 CA ASP A 6 -2.345 0.149 -6.020 1.00 0.00 C ATOM 91 C ASP A 6 -1.375 1.311 -5.819 1.00 0.00 C ATOM 92 O ASP A 6 -0.276 1.314 -6.352 1.00 0.00 O ATOM 93 CB ASP A 6 -2.089 -0.417 -7.397 1.00 0.00 C ATOM 94 CG ASP A 6 -1.252 -1.692 -7.317 1.00 0.00 C ATOM 95 OD1 ASP A 6 -0.227 -1.662 -6.658 1.00 0.00 O ATOM 96 OD2 ASP A 6 -1.646 -2.677 -7.920 1.00 0.00 O ATOM 0 H ASP A 6 -3.920 1.334 -6.848 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.215 -0.566 -5.208 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -3.038 -0.631 -7.889 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -1.573 0.323 -8.008 1.00 0.00 H new ATOM 101 N LYS A 7 -1.791 2.303 -5.123 1.00 0.00 N ATOM 102 CA LYS A 7 -0.981 3.467 -4.938 1.00 0.00 C ATOM 103 C LYS A 7 0.060 3.208 -3.919 1.00 0.00 C ATOM 104 O LYS A 7 -0.029 3.621 -2.774 1.00 0.00 O ATOM 105 CB LYS A 7 -1.907 4.578 -4.494 1.00 0.00 C ATOM 106 CG LYS A 7 -1.885 5.688 -5.533 1.00 0.00 C ATOM 107 CD LYS A 7 -3.309 6.036 -5.970 1.00 0.00 C ATOM 108 CE LYS A 7 -3.256 7.098 -7.069 1.00 0.00 C ATOM 109 NZ LYS A 7 -4.670 7.278 -7.499 1.00 0.00 N ATOM 0 H LYS A 7 -2.700 2.340 -4.662 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.468 3.742 -5.859 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.921 4.197 -4.372 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.593 4.964 -3.524 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.398 6.572 -5.121 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.299 5.375 -6.397 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.818 5.144 -6.335 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.883 6.405 -5.120 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.835 8.032 -6.696 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.629 6.775 -7.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.715 7.993 -8.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.042 6.375 -7.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.242 7.592 -6.689 1.00 0.00 H new ATOM 123 N TRP A 8 1.072 2.540 -4.342 1.00 0.00 N ATOM 124 CA TRP A 8 2.228 2.228 -3.411 1.00 0.00 C ATOM 125 C TRP A 8 1.593 1.595 -2.194 1.00 0.00 C ATOM 126 O TRP A 8 1.814 1.931 -1.048 1.00 0.00 O ATOM 127 CB TRP A 8 2.771 3.605 -3.167 1.00 0.00 C ATOM 128 CG TRP A 8 2.842 4.364 -4.484 1.00 0.00 C ATOM 129 CD1 TRP A 8 2.628 5.690 -4.656 1.00 0.00 C ATOM 130 CD2 TRP A 8 3.030 3.816 -5.824 1.00 0.00 C ATOM 131 NE1 TRP A 8 2.807 6.005 -5.992 1.00 0.00 N ATOM 132 CE2 TRP A 8 3.049 4.879 -6.753 1.00 0.00 C ATOM 133 CE3 TRP A 8 3.229 2.508 -6.302 1.00 0.00 C ATOM 134 CZ2 TRP A 8 3.264 4.657 -8.114 1.00 0.00 C ATOM 135 CZ3 TRP A 8 3.432 2.278 -7.673 1.00 0.00 C ATOM 136 CH2 TRP A 8 3.461 3.352 -8.574 1.00 0.00 C ATOM 0 H TRP A 8 1.175 2.183 -5.292 1.00 0.00 H new ATOM 0 HA TRP A 8 3.014 1.553 -3.750 1.00 0.00 H new ATOM 0 HB2 TRP A 8 2.134 4.139 -2.461 1.00 0.00 H new ATOM 0 HB3 TRP A 8 3.762 3.542 -2.717 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.361 6.389 -3.877 1.00 0.00 H new ATOM 0 HE1 TRP A 8 2.765 6.952 -6.368 1.00 0.00 H new ATOM 0 HE3 TRP A 8 3.226 1.677 -5.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 3.278 5.486 -8.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 3.566 1.269 -8.035 1.00 0.00 H new ATOM 0 HH2 TRP A 8 3.636 3.171 -9.624 1.00 0.00 H new ATOM 147 N ALA A 9 0.664 0.779 -2.547 1.00 0.00 N ATOM 148 CA ALA A 9 -0.246 0.137 -1.603 1.00 0.00 C ATOM 149 C ALA A 9 -0.310 -1.363 -1.840 1.00 0.00 C ATOM 150 O ALA A 9 0.276 -2.135 -1.105 1.00 0.00 O ATOM 151 CB ALA A 9 -1.553 0.847 -1.980 1.00 0.00 C ATOM 0 H ALA A 9 0.493 0.518 -3.518 1.00 0.00 H new ATOM 0 HA ALA A 9 0.026 0.222 -0.551 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.363 0.476 -1.352 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -1.440 1.921 -1.830 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -1.785 0.650 -3.026 1.00 0.00 H new ATOM 157 N SER A 10 -1.018 -1.786 -2.851 1.00 0.00 N ATOM 158 CA SER A 10 -1.113 -3.268 -3.115 1.00 0.00 C ATOM 159 C SER A 10 0.285 -3.903 -3.244 1.00 0.00 C ATOM 160 O SER A 10 0.483 -5.058 -2.916 1.00 0.00 O ATOM 161 CB SER A 10 -1.899 -3.417 -4.413 1.00 0.00 C ATOM 162 OG SER A 10 -1.876 -4.778 -4.820 1.00 0.00 O ATOM 0 H SER A 10 -1.530 -1.189 -3.501 1.00 0.00 H new ATOM 0 HA SER A 10 -1.607 -3.781 -2.290 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.927 -3.085 -4.269 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.466 -2.786 -5.189 1.00 0.00 H new ATOM 0 HG SER A 10 -2.382 -4.879 -5.653 1.00 0.00 H new ATOM 168 N LEU A 11 1.241 -3.156 -3.715 1.00 0.00 N ATOM 169 CA LEU A 11 2.629 -3.684 -3.874 1.00 0.00 C ATOM 170 C LEU A 11 3.244 -3.979 -2.500 1.00 0.00 C ATOM 171 O LEU A 11 2.924 -3.329 -1.525 1.00 0.00 O ATOM 172 CB LEU A 11 3.440 -2.547 -4.536 1.00 0.00 C ATOM 173 CG LEU A 11 2.797 -2.135 -5.866 1.00 0.00 C ATOM 174 CD1 LEU A 11 3.598 -0.988 -6.483 1.00 0.00 C ATOM 175 CD2 LEU A 11 2.817 -3.333 -6.820 1.00 0.00 C ATOM 0 H LEU A 11 1.120 -2.185 -4.002 1.00 0.00 H new ATOM 0 HA LEU A 11 2.633 -4.602 -4.461 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.487 -1.688 -3.866 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.465 -2.875 -4.707 1.00 0.00 H new ATOM 0 HG LEU A 11 1.770 -1.812 -5.695 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.143 -0.694 -7.429 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.600 -0.138 -5.801 1.00 0.00 H new ATOM 0 HD13 LEU A 11 4.623 -1.314 -6.660 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.362 -3.050 -7.769 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.847 -3.645 -6.991 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.256 -4.158 -6.380 1.00 0.00 H new ATOM 187 N TRP A 12 4.165 -4.922 -2.420 1.00 0.00 N ATOM 188 CA TRP A 12 4.846 -5.222 -1.131 1.00 0.00 C ATOM 189 C TRP A 12 3.830 -5.672 -0.080 1.00 0.00 C ATOM 190 O TRP A 12 3.949 -5.346 1.087 1.00 0.00 O ATOM 191 CB TRP A 12 5.502 -3.904 -0.696 1.00 0.00 C ATOM 192 CG TRP A 12 6.129 -3.129 -1.853 1.00 0.00 C ATOM 193 CD1 TRP A 12 6.318 -1.780 -1.880 1.00 0.00 C ATOM 194 CD2 TRP A 12 6.645 -3.619 -3.130 1.00 0.00 C ATOM 195 NE1 TRP A 12 6.931 -1.430 -3.068 1.00 0.00 N ATOM 196 CE2 TRP A 12 7.152 -2.523 -3.871 1.00 0.00 C ATOM 197 CE3 TRP A 12 6.730 -4.890 -3.708 1.00 0.00 C ATOM 198 CZ2 TRP A 12 7.722 -2.691 -5.134 1.00 0.00 C ATOM 199 CZ3 TRP A 12 7.299 -5.066 -4.979 1.00 0.00 C ATOM 200 CH2 TRP A 12 7.797 -3.969 -5.689 1.00 0.00 C ATOM 0 H TRP A 12 4.469 -5.496 -3.206 1.00 0.00 H new ATOM 0 HA TRP A 12 5.574 -6.025 -1.241 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.754 -3.277 -0.211 1.00 0.00 H new ATOM 0 HB3 TRP A 12 6.270 -4.117 0.048 1.00 0.00 H new ATOM 0 HD1 TRP A 12 6.034 -1.093 -1.097 1.00 0.00 H new ATOM 0 HE1 TRP A 12 7.188 -0.475 -3.319 1.00 0.00 H new ATOM 0 HE3 TRP A 12 6.353 -5.747 -3.169 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.102 -1.839 -5.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 7.353 -6.054 -5.411 1.00 0.00 H new ATOM 0 HH2 TRP A 12 8.239 -4.111 -6.664 1.00 0.00 H new ATOM 211 N ASN A 13 2.836 -6.421 -0.484 1.00 0.00 N ATOM 212 CA ASN A 13 1.812 -6.902 0.490 1.00 0.00 C ATOM 213 C ASN A 13 1.286 -8.275 0.067 1.00 0.00 C ATOM 214 O ASN A 13 0.376 -8.315 -0.744 1.00 0.00 O ATOM 215 CB ASN A 13 0.696 -5.859 0.444 1.00 0.00 C ATOM 216 CG ASN A 13 -0.153 -5.968 1.711 1.00 0.00 C ATOM 217 OD1 ASN A 13 0.344 -6.324 2.761 1.00 0.00 O ATOM 218 ND2 ASN A 13 -1.423 -5.677 1.656 1.00 0.00 N ATOM 219 OXT ASN A 13 1.803 -9.264 0.560 1.00 0.00 O ATOM 0 H ASN A 13 2.690 -6.720 -1.448 1.00 0.00 H new ATOM 0 HA ASN A 13 2.219 -7.014 1.495 1.00 0.00 H new ATOM 0 HB2 ASN A 13 1.121 -4.859 0.363 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.075 -6.014 -0.438 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.999 -5.748 2.495 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.840 -5.378 0.774 1.00 0.00 H new TER 226 ASN A 13