USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 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 SER N :NH3+ 169:sc= -0.0633 (180deg=-0.279) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -2.06! K(o=-2.1!,f=-1.1) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 31.917 -25.197 50.749 1.00 0.00 N ATOM 2 CA SER A 1 30.648 -25.608 50.121 1.00 0.00 C ATOM 3 C SER A 1 29.678 -26.132 51.177 1.00 0.00 C ATOM 4 O SER A 1 28.654 -26.718 50.826 1.00 0.00 O ATOM 5 CB SER A 1 30.901 -26.680 49.057 1.00 0.00 C ATOM 6 OG SER A 1 31.576 -27.769 49.644 1.00 0.00 O ATOM 0 H1 SER A 1 32.628 -25.020 50.011 1.00 0.00 H new ATOM 0 H2 SER A 1 31.766 -24.328 51.300 1.00 0.00 H new ATOM 0 H3 SER A 1 32.253 -25.953 51.380 1.00 0.00 H new ATOM 0 HA SER A 1 30.203 -24.737 49.639 1.00 0.00 H new ATOM 0 HB2 SER A 1 29.956 -27.012 48.627 1.00 0.00 H new ATOM 0 HB3 SER A 1 31.494 -26.266 48.242 1.00 0.00 H new ATOM 0 HG SER A 1 31.738 -28.458 48.966 1.00 0.00 H new ATOM 14 N VAL A 2 29.872 -25.696 52.423 1.00 0.00 N ATOM 15 CA VAL A 2 28.917 -25.969 53.487 1.00 0.00 C ATOM 16 C VAL A 2 28.361 -27.377 53.319 1.00 0.00 C ATOM 17 O VAL A 2 29.142 -28.331 53.386 1.00 0.00 O ATOM 18 CB VAL A 2 27.835 -24.897 53.470 1.00 0.00 C ATOM 19 CG1 VAL A 2 26.692 -25.306 54.394 1.00 0.00 C ATOM 20 CG2 VAL A 2 28.428 -23.574 53.946 1.00 0.00 C ATOM 0 H VAL A 2 30.684 -25.152 52.716 1.00 0.00 H new ATOM 0 HA VAL A 2 29.398 -25.931 54.465 1.00 0.00 H new ATOM 0 HB VAL A 2 27.453 -24.782 52.456 1.00 0.00 H new ATOM 0 HG11 VAL A 2 25.920 -24.537 54.380 1.00 0.00 H new ATOM 0 HG12 VAL A 2 26.269 -26.251 54.054 1.00 0.00 H new ATOM 0 HG13 VAL A 2 27.069 -25.422 55.410 1.00 0.00 H new ATOM 0 HG21 VAL A 2 27.656 -22.804 53.935 1.00 0.00 H new ATOM 0 HG22 VAL A 2 28.810 -23.690 54.960 1.00 0.00 H new ATOM 0 HG23 VAL A 2 29.242 -23.281 53.283 1.00 0.00 H new ATOM 30 N GLN A 3 27.155 -27.487 52.760 1.00 0.00 N ATOM 31 CA GLN A 3 26.600 -28.777 52.380 1.00 0.00 C ATOM 32 C GLN A 3 25.539 -28.549 51.303 1.00 0.00 C ATOM 33 O GLN A 3 25.840 -28.770 50.125 1.00 0.00 O ATOM 34 CB GLN A 3 26.010 -29.446 53.617 1.00 0.00 C ATOM 35 CG GLN A 3 26.101 -30.964 53.477 1.00 0.00 C ATOM 36 CD GLN A 3 27.553 -31.410 53.343 1.00 0.00 C ATOM 37 OE1 GLN A 3 28.167 -31.815 54.327 1.00 0.00 O ATOM 38 NE2 GLN A 3 28.022 -31.534 52.097 1.00 0.00 N ATOM 0 H GLN A 3 26.546 -26.693 52.562 1.00 0.00 H new ATOM 0 HA GLN A 3 27.370 -29.434 51.975 1.00 0.00 H new ATOM 0 HB2 GLN A 3 26.547 -29.121 54.508 1.00 0.00 H new ATOM 0 HB3 GLN A 3 24.970 -29.145 53.743 1.00 0.00 H new ATOM 0 HG2 GLN A 3 25.648 -31.442 54.346 1.00 0.00 H new ATOM 0 HG3 GLN A 3 25.534 -31.288 52.604 1.00 0.00 H new ATOM 0 HE21 GLN A 3 27.477 -31.183 51.310 1.00 0.00 H new ATOM 0 HE22 GLN A 3 28.925 -31.980 51.934 1.00 0.00 H new ATOM 47 N ALA A 4 24.485 -27.794 51.656 1.00 0.00 N ATOM 48 CA ALA A 4 23.636 -27.178 50.646 1.00 0.00 C ATOM 49 C ALA A 4 22.681 -28.182 50.015 1.00 0.00 C ATOM 50 O ALA A 4 21.632 -27.774 49.506 1.00 0.00 O ATOM 51 CB ALA A 4 24.528 -26.543 49.575 1.00 0.00 C ATOM 0 H ALA A 4 24.211 -27.603 52.620 1.00 0.00 H new ATOM 0 HA ALA A 4 23.022 -26.416 51.125 1.00 0.00 H new ATOM 0 HB1 ALA A 4 23.905 -26.078 48.811 1.00 0.00 H new ATOM 0 HB2 ALA A 4 25.165 -25.787 50.034 1.00 0.00 H new ATOM 0 HB3 ALA A 4 25.150 -27.312 49.117 1.00 0.00 H new ATOM 57 N ARG A 5 22.944 -29.480 50.207 1.00 0.00 N ATOM 58 CA ARG A 5 21.902 -30.487 49.988 1.00 0.00 C ATOM 59 C ARG A 5 21.338 -30.820 51.377 1.00 0.00 C ATOM 60 O ARG A 5 21.476 -31.978 51.795 1.00 0.00 O ATOM 61 CB ARG A 5 22.509 -31.700 49.307 1.00 0.00 C ATOM 62 CG ARG A 5 23.756 -32.171 50.048 1.00 0.00 C ATOM 63 CD ARG A 5 24.907 -31.191 49.837 1.00 0.00 C ATOM 64 NE ARG A 5 26.072 -31.867 49.252 1.00 0.00 N ATOM 65 CZ ARG A 5 26.213 -32.063 47.933 1.00 0.00 C ATOM 66 NH1 ARG A 5 25.283 -31.609 47.083 1.00 0.00 N ATOM 67 NH2 ARG A 5 27.296 -32.699 47.463 1.00 0.00 N ATOM 0 H ARG A 5 23.846 -29.850 50.506 1.00 0.00 H new ATOM 0 HA ARG A 5 21.102 -30.133 49.337 1.00 0.00 H new ATOM 0 HB2 ARG A 5 21.776 -32.506 49.270 1.00 0.00 H new ATOM 0 HB3 ARG A 5 22.764 -31.454 48.276 1.00 0.00 H new ATOM 0 HG2 ARG A 5 23.540 -32.263 51.112 1.00 0.00 H new ATOM 0 HG3 ARG A 5 24.044 -33.161 49.694 1.00 0.00 H new ATOM 0 HD2 ARG A 5 24.585 -30.381 49.182 1.00 0.00 H new ATOM 0 HD3 ARG A 5 25.184 -30.739 50.789 1.00 0.00 H new ATOM 0 HE ARG A 5 26.806 -32.202 49.876 1.00 0.00 H new ATOM 0 HH11 ARG A 5 24.466 -31.113 47.439 1.00 0.00 H new ATOM 0 HH12 ARG A 5 25.392 -31.759 46.080 1.00 0.00 H new ATOM 0 HH21 ARG A 5 28.011 -33.033 48.109 1.00 0.00 H new ATOM 0 HH22 ARG A 5 27.404 -32.849 46.460 1.00 0.00 H new ATOM 81 N TRP A 6 21.189 -29.758 52.196 1.00 0.00 N ATOM 82 CA TRP A 6 21.228 -29.950 53.653 1.00 0.00 C ATOM 83 C TRP A 6 20.220 -29.057 54.350 1.00 0.00 C ATOM 84 O TRP A 6 19.038 -29.116 53.993 1.00 0.00 O ATOM 85 CB TRP A 6 22.670 -29.622 54.059 1.00 0.00 C ATOM 86 CG TRP A 6 22.977 -28.162 54.210 1.00 0.00 C ATOM 87 CD1 TRP A 6 22.449 -27.144 53.515 1.00 0.00 C ATOM 88 CD2 TRP A 6 23.900 -27.552 55.172 1.00 0.00 C ATOM 89 NE1 TRP A 6 22.795 -25.948 54.115 1.00 0.00 N ATOM 90 CE2 TRP A 6 23.739 -26.143 55.109 1.00 0.00 C ATOM 91 CE3 TRP A 6 24.843 -28.046 56.084 1.00 0.00 C ATOM 92 CZ2 TRP A 6 24.479 -25.276 55.921 1.00 0.00 C ATOM 93 CZ3 TRP A 6 25.584 -27.191 56.906 1.00 0.00 C ATOM 94 CH2 TRP A 6 25.413 -25.803 56.824 1.00 0.00 C ATOM 0 H TRP A 6 21.046 -28.797 51.886 1.00 0.00 H new ATOM 0 HA TRP A 6 20.957 -30.965 53.943 1.00 0.00 H new ATOM 0 HB2 TRP A 6 22.887 -30.122 55.003 1.00 0.00 H new ATOM 0 HB3 TRP A 6 23.345 -30.043 53.314 1.00 0.00 H new ATOM 0 HD1 TRP A 6 21.847 -27.243 52.624 1.00 0.00 H new ATOM 0 HE1 TRP A 6 22.406 -25.041 53.859 1.00 0.00 H new ATOM 0 HE3 TRP A 6 25.001 -29.112 56.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 24.332 -24.208 55.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 26.293 -27.604 57.609 1.00 0.00 H new ATOM 0 HH2 TRP A 6 25.996 -25.145 57.451 1.00 0.00 H new ATOM 105 N GLU A 7 20.575 -28.575 55.549 1.00 0.00 N ATOM 106 CA GLU A 7 19.612 -27.967 56.452 1.00 0.00 C ATOM 107 C GLU A 7 18.567 -27.189 55.657 1.00 0.00 C ATOM 108 O GLU A 7 17.373 -27.318 55.933 1.00 0.00 O ATOM 109 CB GLU A 7 20.347 -27.043 57.422 1.00 0.00 C ATOM 110 CG GLU A 7 19.447 -26.744 58.619 1.00 0.00 C ATOM 111 CD GLU A 7 18.832 -25.354 58.499 1.00 0.00 C ATOM 112 OE1 GLU A 7 19.530 -24.474 57.953 1.00 0.00 O ATOM 113 OE2 GLU A 7 17.641 -25.231 58.855 1.00 0.00 O ATOM 0 H GLU A 7 21.529 -28.599 55.909 1.00 0.00 H new ATOM 0 HA GLU A 7 19.100 -28.744 57.019 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.272 -27.511 57.757 1.00 0.00 H new ATOM 0 HB3 GLU A 7 20.623 -26.116 56.920 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.657 -27.492 58.682 1.00 0.00 H new ATOM 0 HG3 GLU A 7 20.025 -26.813 59.541 1.00 0.00 H new ATOM 120 N ALA A 8 18.984 -26.644 54.510 1.00 0.00 N ATOM 121 CA ALA A 8 18.055 -26.061 53.559 1.00 0.00 C ATOM 122 C ALA A 8 18.751 -25.898 52.205 1.00 0.00 C ATOM 123 O ALA A 8 18.787 -26.870 51.443 1.00 0.00 O ATOM 124 CB ALA A 8 17.573 -24.710 54.080 1.00 0.00 C ATOM 0 H ALA A 8 19.962 -26.598 54.225 1.00 0.00 H new ATOM 0 HA ALA A 8 17.192 -26.715 53.435 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.875 -24.272 53.366 1.00 0.00 H new ATOM 0 HB2 ALA A 8 17.073 -24.847 55.039 1.00 0.00 H new ATOM 0 HB3 ALA A 8 18.426 -24.044 54.208 1.00 0.00 H new ATOM 130 N ALA A 9 19.616 -24.880 52.114 1.00 0.00 N ATOM 131 CA ALA A 9 20.597 -24.813 51.041 1.00 0.00 C ATOM 132 C ALA A 9 21.363 -23.497 51.136 1.00 0.00 C ATOM 133 O ALA A 9 20.775 -22.477 51.496 1.00 0.00 O ATOM 134 CB ALA A 9 19.900 -24.931 49.690 1.00 0.00 C ATOM 0 H ALA A 9 19.651 -24.099 52.770 1.00 0.00 H new ATOM 0 HA ALA A 9 21.301 -25.640 51.138 1.00 0.00 H new ATOM 0 HB1 ALA A 9 20.641 -24.880 48.892 1.00 0.00 H new ATOM 0 HB2 ALA A 9 19.372 -25.883 49.635 1.00 0.00 H new ATOM 0 HB3 ALA A 9 19.187 -24.114 49.576 1.00 0.00 H new ATOM 140 N PHE A 10 22.695 -23.573 51.019 1.00 0.00 N ATOM 141 CA PHE A 10 23.544 -22.456 51.417 1.00 0.00 C ATOM 142 C PHE A 10 24.218 -21.839 50.203 1.00 0.00 C ATOM 143 O PHE A 10 23.742 -20.815 49.704 1.00 0.00 O ATOM 144 CB PHE A 10 24.556 -22.980 52.441 1.00 0.00 C ATOM 145 CG PHE A 10 25.526 -21.925 52.920 1.00 0.00 C ATOM 146 CD1 PHE A 10 25.095 -20.933 53.809 1.00 0.00 C ATOM 147 CD2 PHE A 10 26.852 -21.936 52.473 1.00 0.00 C ATOM 148 CE1 PHE A 10 25.990 -19.953 54.253 1.00 0.00 C ATOM 149 CE2 PHE A 10 27.749 -20.956 52.917 1.00 0.00 C ATOM 150 CZ PHE A 10 27.318 -19.965 53.808 1.00 0.00 C ATOM 0 H PHE A 10 23.196 -24.384 50.658 1.00 0.00 H new ATOM 0 HA PHE A 10 22.953 -21.662 51.874 1.00 0.00 H new ATOM 0 HB2 PHE A 10 24.018 -23.384 53.298 1.00 0.00 H new ATOM 0 HB3 PHE A 10 25.116 -23.804 51.999 1.00 0.00 H new ATOM 0 HD1 PHE A 10 24.071 -20.924 54.152 1.00 0.00 H new ATOM 0 HD2 PHE A 10 27.184 -22.700 51.786 1.00 0.00 H new ATOM 0 HE1 PHE A 10 25.657 -19.188 54.938 1.00 0.00 H new ATOM 0 HE2 PHE A 10 28.773 -20.965 52.572 1.00 0.00 H new ATOM 0 HZ PHE A 10 28.010 -19.210 54.152 1.00 0.00 H new ATOM 160 N ASP A 11 25.430 -22.298 49.880 1.00 0.00 N ATOM 161 CA ASP A 11 26.256 -21.636 48.885 1.00 0.00 C ATOM 162 C ASP A 11 26.186 -22.389 47.563 1.00 0.00 C ATOM 163 O ASP A 11 26.705 -21.916 46.553 1.00 0.00 O ATOM 164 CB ASP A 11 27.698 -21.562 49.386 1.00 0.00 C ATOM 165 CG ASP A 11 28.360 -22.933 49.336 1.00 0.00 C ATOM 166 OD1 ASP A 11 27.847 -23.834 50.036 1.00 0.00 O ATOM 167 OD2 ASP A 11 29.299 -23.080 48.524 1.00 0.00 O ATOM 0 H ASP A 11 25.855 -23.126 50.297 1.00 0.00 H new ATOM 0 HA ASP A 11 25.887 -20.623 48.723 1.00 0.00 H new ATOM 0 HB2 ASP A 11 28.264 -20.858 48.776 1.00 0.00 H new ATOM 0 HB3 ASP A 11 27.714 -21.183 50.408 1.00 0.00 H new ATOM 172 N LEU A 12 25.676 -23.625 47.606 1.00 0.00 N ATOM 173 CA LEU A 12 25.451 -24.386 46.387 1.00 0.00 C ATOM 174 C LEU A 12 23.958 -24.401 46.070 1.00 0.00 C ATOM 175 O LEU A 12 23.482 -23.536 45.338 1.00 0.00 O ATOM 176 CB LEU A 12 25.982 -25.805 46.558 1.00 0.00 C ATOM 177 CG LEU A 12 26.851 -25.897 47.809 1.00 0.00 C ATOM 178 CD1 LEU A 12 27.048 -27.366 48.173 1.00 0.00 C ATOM 179 CD2 LEU A 12 28.207 -25.253 47.537 1.00 0.00 C ATOM 0 H LEU A 12 25.416 -24.109 48.465 1.00 0.00 H new ATOM 0 HA LEU A 12 25.982 -23.920 45.557 1.00 0.00 H new ATOM 0 HB2 LEU A 12 25.150 -26.506 46.632 1.00 0.00 H new ATOM 0 HB3 LEU A 12 26.563 -26.092 45.681 1.00 0.00 H new ATOM 0 HG LEU A 12 26.364 -25.376 48.633 1.00 0.00 H new ATOM 0 HD11 LEU A 12 27.668 -27.439 49.066 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.079 -27.826 48.365 1.00 0.00 H new ATOM 0 HD13 LEU A 12 27.538 -27.883 47.348 1.00 0.00 H new ATOM 0 HD21 LEU A 12 28.827 -25.319 48.431 1.00 0.00 H new ATOM 0 HD22 LEU A 12 28.699 -25.773 46.715 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.065 -24.206 47.270 1.00 0.00 H new ATOM 191 N ASP A 13 23.205 -25.205 46.827 1.00 0.00 N ATOM 192 CA ASP A 13 21.755 -25.181 46.754 1.00 0.00 C ATOM 193 C ASP A 13 21.313 -25.416 45.313 1.00 0.00 C ATOM 194 O ASP A 13 20.787 -24.508 44.674 1.00 0.00 O ATOM 195 CB ASP A 13 21.249 -23.835 47.270 1.00 0.00 C ATOM 196 CG ASP A 13 19.755 -23.682 47.012 1.00 0.00 C ATOM 197 OD1 ASP A 13 19.054 -24.712 47.124 1.00 0.00 O ATOM 198 OD2 ASP A 13 19.358 -22.561 46.628 1.00 0.00 O ATOM 0 H ASP A 13 23.583 -25.877 47.495 1.00 0.00 H new ATOM 0 HA ASP A 13 21.334 -25.973 47.374 1.00 0.00 H new ATOM 0 HB2 ASP A 13 21.448 -23.752 48.338 1.00 0.00 H new ATOM 0 HB3 ASP A 13 21.792 -23.026 46.781 1.00 0.00 H new ATOM 203 N LEU A 14 21.718 -26.559 44.752 1.00 0.00 N ATOM 204 CA LEU A 14 21.499 -26.836 43.343 1.00 0.00 C ATOM 205 C LEU A 14 20.202 -27.621 43.170 1.00 0.00 C ATOM 206 O LEU A 14 20.131 -28.513 42.326 1.00 0.00 O ATOM 207 CB LEU A 14 22.686 -27.624 42.793 1.00 0.00 C ATOM 208 CG LEU A 14 23.962 -27.181 43.502 1.00 0.00 C ATOM 209 CD1 LEU A 14 24.375 -28.241 44.519 1.00 0.00 C ATOM 210 CD2 LEU A 14 25.078 -26.994 42.479 1.00 0.00 C ATOM 0 H LEU A 14 22.199 -27.303 45.258 1.00 0.00 H new ATOM 0 HA LEU A 14 21.412 -25.901 42.790 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.527 -28.692 42.941 1.00 0.00 H new ATOM 0 HB3 LEU A 14 22.778 -27.461 41.719 1.00 0.00 H new ATOM 0 HG LEU A 14 23.780 -26.237 44.015 1.00 0.00 H new ATOM 0 HD11 LEU A 14 25.287 -27.924 45.025 1.00 0.00 H new ATOM 0 HD12 LEU A 14 23.579 -28.371 45.252 1.00 0.00 H new ATOM 0 HD13 LEU A 14 24.554 -29.186 44.007 1.00 0.00 H new ATOM 0 HD21 LEU A 14 25.989 -26.678 42.988 1.00 0.00 H new ATOM 0 HD22 LEU A 14 25.260 -27.936 41.962 1.00 0.00 H new ATOM 0 HD23 LEU A 14 24.784 -26.234 41.755 1.00 0.00 H new ATOM 222 N TYR A 15 19.144 -27.181 43.853 1.00 0.00 N ATOM 223 CA TYR A 15 17.826 -27.760 43.675 1.00 0.00 C ATOM 224 C TYR A 15 16.760 -26.687 43.858 1.00 0.00 C ATOM 225 O TYR A 15 15.770 -26.735 43.096 1.00 0.00 O ATOM 226 CB TYR A 15 17.632 -28.895 44.685 1.00 0.00 C ATOM 227 CG TYR A 15 16.903 -28.461 45.938 1.00 0.00 C ATOM 228 CD1 TYR A 15 17.605 -27.832 46.973 1.00 0.00 C ATOM 229 CD2 TYR A 15 15.528 -28.688 46.060 1.00 0.00 C ATOM 230 CE1 TYR A 15 16.930 -27.431 48.132 1.00 0.00 C ATOM 231 CE2 TYR A 15 14.852 -28.286 47.218 1.00 0.00 C ATOM 232 CZ TYR A 15 15.554 -27.658 48.255 1.00 0.00 C ATOM 233 OH TYR A 15 14.896 -27.267 49.384 1.00 0.00 O ATOM 234 OXT TYR A 15 16.924 -25.882 44.800 1.00 0.00 O ATOM 0 H TYR A 15 19.182 -26.423 44.535 1.00 0.00 H new ATOM 0 HA TYR A 15 17.734 -28.165 42.667 1.00 0.00 H new ATOM 0 HB2 TYR A 15 17.076 -29.703 44.211 1.00 0.00 H new ATOM 0 HB3 TYR A 15 18.607 -29.298 44.961 1.00 0.00 H new ATOM 0 HD1 TYR A 15 18.666 -27.656 46.877 1.00 0.00 H new ATOM 0 HD2 TYR A 15 14.988 -29.173 45.261 1.00 0.00 H new ATOM 0 HE1 TYR A 15 17.471 -26.946 48.931 1.00 0.00 H new ATOM 0 HE2 TYR A 15 13.790 -28.460 47.312 1.00 0.00 H new ATOM 0 HH TYR A 15 13.947 -27.498 49.306 1.00 0.00 H new TER 244 TYR A 15