USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 95 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 ASP N :NH3+ 147:sc= -0.148 (180deg=-1.15) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN :FLIP amide:sc= -7.3! C(o=-10!,f=-7.3!) USER MOD ----------------------------------------------------------------- ATOM 7 N ASP A 1 25.415 62.204 61.019 1.00 0.00 N ATOM 8 CA ASP A 1 24.630 62.910 59.970 1.00 0.00 C ATOM 9 C ASP A 1 23.795 61.892 59.193 1.00 0.00 C ATOM 10 O ASP A 1 24.250 60.807 58.887 1.00 0.00 O ATOM 11 CB ASP A 1 25.578 63.633 59.014 1.00 0.00 C ATOM 12 CG ASP A 1 24.864 64.845 58.419 1.00 0.00 C ATOM 13 OD1 ASP A 1 23.668 64.961 58.627 1.00 0.00 O ATOM 14 OD2 ASP A 1 25.524 65.638 57.768 1.00 0.00 O ATOM 0 H1 ASP A 1 26.324 62.690 61.158 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.881 62.205 61.912 1.00 0.00 H new ATOM 0 H3 ASP A 1 25.589 61.223 60.721 1.00 0.00 H new ATOM 0 HA ASP A 1 23.971 63.640 60.440 1.00 0.00 H new ATOM 0 HB2 ASP A 1 26.476 63.949 59.544 1.00 0.00 H new ATOM 0 HB3 ASP A 1 25.897 62.958 58.220 1.00 0.00 H new ATOM 19 N LYS A 2 22.574 62.227 58.876 1.00 0.00 N ATOM 20 CA LYS A 2 21.715 61.269 58.124 1.00 0.00 C ATOM 21 C LYS A 2 22.093 61.287 56.642 1.00 0.00 C ATOM 22 O LYS A 2 22.029 60.281 55.965 1.00 0.00 O ATOM 23 CB LYS A 2 20.245 61.662 58.280 1.00 0.00 C ATOM 24 CG LYS A 2 19.366 60.424 58.086 1.00 0.00 C ATOM 25 CD LYS A 2 17.897 60.803 58.280 1.00 0.00 C ATOM 26 CE LYS A 2 17.219 60.940 56.916 1.00 0.00 C ATOM 27 NZ LYS A 2 16.577 59.646 56.549 1.00 0.00 N ATOM 0 H LYS A 2 22.135 63.119 59.104 1.00 0.00 H new ATOM 0 HA LYS A 2 21.866 60.266 58.523 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.075 62.092 59.267 1.00 0.00 H new ATOM 0 HB3 LYS A 2 19.982 62.427 57.549 1.00 0.00 H new ATOM 0 HG2 LYS A 2 19.517 60.011 57.089 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.649 59.649 58.798 1.00 0.00 H new ATOM 0 HD2 LYS A 2 17.390 60.043 58.875 1.00 0.00 H new ATOM 0 HD3 LYS A 2 17.822 61.741 58.831 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.472 61.733 56.947 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.952 61.222 56.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.116 59.738 55.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 17.300 58.900 56.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 15.866 59.395 57.266 1.00 0.00 H new ATOM 41 N ASP A 3 22.484 62.421 56.130 1.00 0.00 N ATOM 42 CA ASP A 3 22.860 62.492 54.690 1.00 0.00 C ATOM 43 C ASP A 3 24.341 62.851 54.562 1.00 0.00 C ATOM 44 O ASP A 3 24.961 62.610 53.544 1.00 0.00 O ATOM 45 CB ASP A 3 22.015 63.561 53.994 1.00 0.00 C ATOM 46 CG ASP A 3 20.594 63.034 53.789 1.00 0.00 C ATOM 47 OD1 ASP A 3 19.866 62.952 54.765 1.00 0.00 O ATOM 48 OD2 ASP A 3 20.256 62.722 52.659 1.00 0.00 O ATOM 0 H ASP A 3 22.559 63.299 56.644 1.00 0.00 H new ATOM 0 HA ASP A 3 22.681 61.524 54.222 1.00 0.00 H new ATOM 0 HB2 ASP A 3 21.994 64.471 54.594 1.00 0.00 H new ATOM 0 HB3 ASP A 3 22.459 63.823 53.034 1.00 0.00 H new ATOM 53 N GLY A 4 24.914 63.425 55.582 1.00 0.00 N ATOM 54 CA GLY A 4 26.354 63.799 55.511 1.00 0.00 C ATOM 55 C GLY A 4 26.484 65.197 54.907 1.00 0.00 C ATOM 56 O GLY A 4 27.264 65.425 54.003 1.00 0.00 O ATOM 0 H GLY A 4 24.449 63.651 56.461 1.00 0.00 H new ATOM 0 HA2 GLY A 4 26.796 63.778 56.507 1.00 0.00 H new ATOM 0 HA3 GLY A 4 26.900 63.076 54.905 1.00 0.00 H new ATOM 60 N ASP A 5 25.726 66.137 55.401 1.00 0.00 N ATOM 61 CA ASP A 5 25.804 67.521 54.859 1.00 0.00 C ATOM 62 C ASP A 5 26.768 68.345 55.713 1.00 0.00 C ATOM 63 O ASP A 5 27.560 69.113 55.205 1.00 0.00 O ATOM 64 CB ASP A 5 24.416 68.163 54.898 1.00 0.00 C ATOM 65 CG ASP A 5 24.019 68.424 56.351 1.00 0.00 C ATOM 66 OD1 ASP A 5 24.220 67.539 57.165 1.00 0.00 O ATOM 67 OD2 ASP A 5 23.523 69.504 56.624 1.00 0.00 O ATOM 0 H ASP A 5 25.055 66.005 56.158 1.00 0.00 H new ATOM 0 HA ASP A 5 26.161 67.490 53.830 1.00 0.00 H new ATOM 0 HB2 ASP A 5 24.419 69.097 54.337 1.00 0.00 H new ATOM 0 HB3 ASP A 5 23.686 67.508 54.422 1.00 0.00 H new ATOM 72 N GLY A 6 26.711 68.193 57.009 1.00 0.00 N ATOM 73 CA GLY A 6 27.630 68.972 57.885 1.00 0.00 C ATOM 74 C GLY A 6 27.202 68.835 59.348 1.00 0.00 C ATOM 75 O GLY A 6 28.026 68.734 60.235 1.00 0.00 O ATOM 0 H GLY A 6 26.071 67.566 57.496 1.00 0.00 H new ATOM 0 HA2 GLY A 6 28.652 68.615 57.762 1.00 0.00 H new ATOM 0 HA3 GLY A 6 27.622 70.022 57.592 1.00 0.00 H new ATOM 79 N TYR A 7 25.922 68.838 59.614 1.00 0.00 N ATOM 80 CA TYR A 7 25.464 68.715 61.028 1.00 0.00 C ATOM 81 C TYR A 7 24.154 67.925 61.094 1.00 0.00 C ATOM 82 O TYR A 7 23.561 67.596 60.086 1.00 0.00 O ATOM 83 CB TYR A 7 25.239 70.112 61.612 1.00 0.00 C ATOM 84 CG TYR A 7 24.477 70.958 60.620 1.00 0.00 C ATOM 85 CD1 TYR A 7 23.144 70.653 60.318 1.00 0.00 C ATOM 86 CD2 TYR A 7 25.102 72.048 60.003 1.00 0.00 C ATOM 87 CE1 TYR A 7 22.437 71.438 59.399 1.00 0.00 C ATOM 88 CE2 TYR A 7 24.395 72.833 59.085 1.00 0.00 C ATOM 89 CZ TYR A 7 23.062 72.528 58.783 1.00 0.00 C ATOM 90 OH TYR A 7 22.365 73.303 57.877 1.00 0.00 O ATOM 0 H TYR A 7 25.180 68.920 58.919 1.00 0.00 H new ATOM 0 HA TYR A 7 26.227 68.189 61.602 1.00 0.00 H new ATOM 0 HB2 TYR A 7 24.684 70.041 62.547 1.00 0.00 H new ATOM 0 HB3 TYR A 7 26.196 70.579 61.844 1.00 0.00 H new ATOM 0 HD1 TYR A 7 22.661 69.812 60.794 1.00 0.00 H new ATOM 0 HD2 TYR A 7 26.130 72.283 60.235 1.00 0.00 H new ATOM 0 HE1 TYR A 7 21.409 71.202 59.166 1.00 0.00 H new ATOM 0 HE2 TYR A 7 24.878 73.674 58.609 1.00 0.00 H new ATOM 0 HH TYR A 7 22.946 74.019 57.544 1.00 0.00 H new ATOM 100 N ILE A 8 23.704 67.625 62.285 1.00 0.00 N ATOM 101 CA ILE A 8 22.434 66.860 62.448 1.00 0.00 C ATOM 102 C ILE A 8 21.322 67.816 62.886 1.00 0.00 C ATOM 103 O ILE A 8 21.461 68.541 63.851 1.00 0.00 O ATOM 104 CB ILE A 8 22.631 65.783 63.519 1.00 0.00 C ATOM 105 CG1 ILE A 8 23.468 64.646 62.939 1.00 0.00 C ATOM 106 CG2 ILE A 8 21.275 65.226 63.966 1.00 0.00 C ATOM 107 CD1 ILE A 8 24.952 64.931 63.174 1.00 0.00 C ATOM 0 H ILE A 8 24.166 67.880 63.158 1.00 0.00 H new ATOM 0 HA ILE A 8 22.160 66.391 61.503 1.00 0.00 H new ATOM 0 HB ILE A 8 23.138 66.224 64.377 1.00 0.00 H new ATOM 0 HG12 ILE A 8 23.190 63.701 63.406 1.00 0.00 H new ATOM 0 HG13 ILE A 8 23.271 64.544 61.872 1.00 0.00 H new ATOM 0 HG21 ILE A 8 21.429 64.461 64.727 1.00 0.00 H new ATOM 0 HG22 ILE A 8 20.669 66.032 64.379 1.00 0.00 H new ATOM 0 HG23 ILE A 8 20.762 64.788 63.110 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.549 64.118 62.759 1.00 0.00 H new ATOM 0 HD12 ILE A 8 25.224 65.867 62.686 1.00 0.00 H new ATOM 0 HD13 ILE A 8 25.142 65.011 64.244 1.00 0.00 H new ATOM 119 N SER A 9 20.216 67.819 62.194 1.00 0.00 N ATOM 120 CA SER A 9 19.099 68.725 62.588 1.00 0.00 C ATOM 121 C SER A 9 18.305 68.079 63.724 1.00 0.00 C ATOM 122 O SER A 9 18.651 67.020 64.210 1.00 0.00 O ATOM 123 CB SER A 9 18.169 68.960 61.395 1.00 0.00 C ATOM 124 OG SER A 9 18.865 69.677 60.388 1.00 0.00 O ATOM 0 H SER A 9 20.037 67.236 61.376 1.00 0.00 H new ATOM 0 HA SER A 9 19.510 69.680 62.915 1.00 0.00 H new ATOM 0 HB2 SER A 9 17.817 68.007 61.001 1.00 0.00 H new ATOM 0 HB3 SER A 9 17.288 69.518 61.711 1.00 0.00 H new ATOM 0 HG SER A 9 18.271 69.826 59.623 1.00 0.00 H new ATOM 130 N ALA A 10 17.241 68.702 64.150 1.00 0.00 N ATOM 131 CA ALA A 10 16.428 68.113 65.250 1.00 0.00 C ATOM 132 C ALA A 10 15.828 66.789 64.773 1.00 0.00 C ATOM 133 O ALA A 10 16.216 65.727 65.217 1.00 0.00 O ATOM 134 CB ALA A 10 15.306 69.080 65.633 1.00 0.00 C ATOM 0 H ALA A 10 16.900 69.591 63.785 1.00 0.00 H new ATOM 0 HA ALA A 10 17.059 67.936 66.121 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.712 68.648 66.438 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.737 70.024 65.967 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.668 69.259 64.767 1.00 0.00 H new ATOM 140 N ALA A 11 14.892 66.840 63.864 1.00 0.00 N ATOM 141 CA ALA A 11 14.282 65.579 63.356 1.00 0.00 C ATOM 142 C ALA A 11 15.399 64.661 62.859 1.00 0.00 C ATOM 143 O ALA A 11 15.238 63.461 62.762 1.00 0.00 O ATOM 144 CB ALA A 11 13.328 65.901 62.203 1.00 0.00 C ATOM 0 H ALA A 11 14.525 67.698 63.453 1.00 0.00 H new ATOM 0 HA ALA A 11 13.724 65.086 64.152 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.882 64.978 61.831 1.00 0.00 H new ATOM 0 HB2 ALA A 11 12.542 66.568 62.557 1.00 0.00 H new ATOM 0 HB3 ALA A 11 13.880 66.387 61.398 1.00 0.00 H new ATOM 150 N GLU A 12 16.534 65.224 62.552 1.00 0.00 N ATOM 151 CA GLU A 12 17.679 64.404 62.069 1.00 0.00 C ATOM 152 C GLU A 12 18.256 63.615 63.244 1.00 0.00 C ATOM 153 O GLU A 12 18.302 62.402 63.233 1.00 0.00 O ATOM 154 CB GLU A 12 18.753 65.336 61.512 1.00 0.00 C ATOM 155 CG GLU A 12 19.492 64.655 60.363 1.00 0.00 C ATOM 156 CD GLU A 12 20.178 65.722 59.506 1.00 0.00 C ATOM 157 OE1 GLU A 12 20.669 66.684 60.077 1.00 0.00 O ATOM 158 OE2 GLU A 12 20.200 65.563 58.293 1.00 0.00 O ATOM 0 H GLU A 12 16.719 66.225 62.616 1.00 0.00 H new ATOM 0 HA GLU A 12 17.346 63.716 61.292 1.00 0.00 H new ATOM 0 HB2 GLU A 12 18.297 66.262 61.163 1.00 0.00 H new ATOM 0 HB3 GLU A 12 19.457 65.604 62.300 1.00 0.00 H new ATOM 0 HG2 GLU A 12 20.230 63.955 60.753 1.00 0.00 H new ATOM 0 HG3 GLU A 12 18.794 64.077 59.757 1.00 0.00 H new ATOM 165 N ALA A 13 18.684 64.305 64.265 1.00 0.00 N ATOM 166 CA ALA A 13 19.247 63.612 65.455 1.00 0.00 C ATOM 167 C ALA A 13 18.337 62.447 65.807 1.00 0.00 C ATOM 168 O ALA A 13 18.781 61.378 66.177 1.00 0.00 O ATOM 169 CB ALA A 13 19.297 64.587 66.631 1.00 0.00 C ATOM 0 H ALA A 13 18.667 65.323 64.325 1.00 0.00 H new ATOM 0 HA ALA A 13 20.254 63.253 65.241 1.00 0.00 H new ATOM 0 HB1 ALA A 13 19.709 64.082 67.505 1.00 0.00 H new ATOM 0 HB2 ALA A 13 19.928 65.437 66.372 1.00 0.00 H new ATOM 0 HB3 ALA A 13 18.290 64.938 66.856 1.00 0.00 H new ATOM 175 N ALA A 14 17.059 62.647 65.678 1.00 0.00 N ATOM 176 CA ALA A 14 16.105 61.550 65.988 1.00 0.00 C ATOM 177 C ALA A 14 16.582 60.293 65.270 1.00 0.00 C ATOM 178 O ALA A 14 16.496 59.194 65.782 1.00 0.00 O ATOM 179 CB ALA A 14 14.706 61.927 65.492 1.00 0.00 C ATOM 0 H ALA A 14 16.633 63.522 65.372 1.00 0.00 H new ATOM 0 HA ALA A 14 16.061 61.379 67.064 1.00 0.00 H new ATOM 0 HB1 ALA A 14 14.009 61.121 65.721 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.378 62.841 65.987 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.733 62.088 64.414 1.00 0.00 H new ATOM 185 N ALA A 15 17.093 60.457 64.082 1.00 0.00 N ATOM 186 CA ALA A 15 17.593 59.286 63.312 1.00 0.00 C ATOM 187 C ALA A 15 19.083 59.097 63.603 1.00 0.00 C ATOM 188 O ALA A 15 19.620 58.015 63.469 1.00 0.00 O ATOM 189 CB ALA A 15 17.393 59.536 61.816 1.00 0.00 C ATOM 0 H ALA A 15 17.186 61.356 63.610 1.00 0.00 H new ATOM 0 HA ALA A 15 17.044 58.391 63.604 1.00 0.00 H new ATOM 0 HB1 ALA A 15 17.759 58.678 61.252 1.00 0.00 H new ATOM 0 HB2 ALA A 15 16.332 59.680 61.610 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.945 60.428 61.519 1.00 0.00 H new ATOM 195 N GLN A 16 19.755 60.145 64.001 1.00 0.00 N ATOM 196 CA GLN A 16 21.209 60.027 64.302 1.00 0.00 C ATOM 197 C GLN A 16 21.394 59.671 65.778 1.00 0.00 C ATOM 198 O GLN A 16 22.464 59.842 66.328 1.00 0.00 O ATOM 199 CB GLN A 16 21.912 61.359 64.006 1.00 0.00 C ATOM 200 CG GLN A 16 21.271 62.051 62.794 1.00 0.00 C ATOM 201 CD GLN A 16 20.860 61.015 61.741 1.00 0.00 C ATOM 202 OE1 GLN A 16 19.679 61.095 61.193 1.00 0.00 O flip ATOM 203 NE2 GLN A 16 21.621 60.124 61.417 1.00 0.00 N flip ATOM 0 H GLN A 16 19.359 61.076 64.130 1.00 0.00 H new ATOM 0 HA GLN A 16 21.644 59.246 63.678 1.00 0.00 H new ATOM 0 HB2 GLN A 16 21.851 62.010 64.878 1.00 0.00 H new ATOM 0 HB3 GLN A 16 22.970 61.183 63.813 1.00 0.00 H new ATOM 0 HG2 GLN A 16 20.398 62.621 63.112 1.00 0.00 H new ATOM 0 HG3 GLN A 16 21.974 62.761 62.359 1.00 0.00 H new ATOM 0 HE21 GLN A 16 22.545 60.061 61.845 1.00 0.00 H new ATOM 0 HE22 GLN A 16 21.336 59.439 60.717 1.00 0.00 H new